From 062c1a04fcc129f2ba61edaac2f7b35e07e11e81 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 14 Aug 2018 14:42:01 -0600
Subject: [PATCH 001/760] Commit JT 081418 - initial commit pppm_spin branch -
 copied short_range spin files (src/SPIN) - copied/renamed Stan's file (from
 pppm_dipole branch)

---
 src/DIPOLE/pair_lj_cut_dipole_long.cpp |    2 +-
 src/KSPACE/pppm.h                      |    8 +-
 src/KSPACE/pppm_spin.cpp               | 2559 ++++++++++++++++++++++++
 src/KSPACE/pppm_spin.h                 |  213 ++
 src/SPIN/pair_spin_long.cpp            |  550 +++++
 src/SPIN/pair_spin_long.h              |   97 +
 src/kspace.cpp                         |    4 +-
 src/kspace.h                           |    2 +-
 8 files changed, 3427 insertions(+), 8 deletions(-)
 create mode 100644 src/KSPACE/pppm_spin.cpp
 create mode 100644 src/KSPACE/pppm_spin.h
 create mode 100644 src/SPIN/pair_spin_long.cpp
 create mode 100644 src/SPIN/pair_spin_long.h

diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.cpp b/src/DIPOLE/pair_lj_cut_dipole_long.cpp
index 817a120e3d..a0e7c1c4ec 100644
--- a/src/DIPOLE/pair_lj_cut_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_cut_dipole_long.cpp
@@ -44,7 +44,7 @@ using namespace MathConst;
 PairLJCutDipoleLong::PairLJCutDipoleLong(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;
-  ewaldflag = dipoleflag = 1;
+  ewaldflag = pppmflag = dipoleflag = 1;
   respa_enable = 0;
 }
 
diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h
index 9cb6bebb25..c6d463b69c 100644
--- a/src/KSPACE/pppm.h
+++ b/src/KSPACE/pppm.h
@@ -41,7 +41,7 @@ class PPPM : public KSpace {
   virtual ~PPPM();
   virtual void init();
   virtual void setup();
-  void setup_grid();
+  virtual void setup_grid();
   virtual void compute(int, int);
   virtual int timing_1d(int, double &);
   virtual int timing_3d(int, double &);
@@ -105,10 +105,10 @@ class PPPM : public KSpace {
   double qdist;                // distance from O site to negative charge
   double alpha;                // geometric factor
 
-  void set_grid_global();
+  virtual void set_grid_global();
   void set_grid_local();
   void adjust_gewald();
-  double newton_raphson_f();
+  virtual double newton_raphson_f();
   double derivf();
   double final_accuracy();
 
@@ -145,7 +145,7 @@ class PPPM : public KSpace {
   void compute_drho1d(const FFT_SCALAR &, const FFT_SCALAR &,
                      const FFT_SCALAR &);
   void compute_rho_coeff();
-  void slabcorr();
+  virtual void slabcorr();
 
   // grid communication
 
diff --git a/src/KSPACE/pppm_spin.cpp b/src/KSPACE/pppm_spin.cpp
new file mode 100644
index 0000000000..32e91cc9b2
--- /dev/null
+++ b/src/KSPACE/pppm_spin.cpp
@@ -0,0 +1,2559 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <cstring>
+#include <cstdio>
+#include <cstdlib>
+#include <cmath>
+#include "pppm_dipole.h"
+#include "atom.h"
+#include "comm.h"
+#include "gridcomm.h"
+#include "neighbor.h"
+#include "force.h"
+#include "pair.h"
+#include "bond.h"
+#include "angle.h"
+#include "domain.h"
+#include "fft3d_wrap.h"
+#include "remap_wrap.h"
+#include "memory.h"
+#include "error.h"
+#include "update.h"
+
+#include "math_const.h"
+#include "math_special.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecial;
+
+#define MAXORDER 7
+#define OFFSET 16384
+#define LARGE 10000.0
+#define SMALL 0.00001
+#define EPS_HOC 1.0e-7
+
+enum{REVERSE_MU};
+enum{FORWARD_MU,FORWARD_MU_PERATOM};
+
+#ifdef FFT_SINGLE
+#define ZEROF 0.0f
+#define ONEF  1.0f
+#else
+#define ZEROF 0.0
+#define ONEF  1.0
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+PPPMDipole::PPPMDipole(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg),
+  densityx_brick_dipole(NULL), densityy_brick_dipole(NULL), 
+  densityz_brick_dipole(NULL), ux_brick_dipole(NULL), 
+  uy_brick_dipole(NULL), uz_brick_dipole(NULL), vdxx_brick_dipole(NULL), 
+  vdxy_brick_dipole(NULL), vdyy_brick_dipole(NULL), 
+  vdxz_brick_dipole(NULL), vdyz_brick_dipole(NULL), 
+  vdzz_brick_dipole(NULL), v0x_brick_dipole(NULL), v1x_brick_dipole(NULL), 
+  v2x_brick_dipole(NULL), v3x_brick_dipole(NULL), v4x_brick_dipole(NULL), 
+  v5x_brick_dipole(NULL), v0y_brick_dipole(NULL), v1y_brick_dipole(NULL), 
+  v2y_brick_dipole(NULL), v3y_brick_dipole(NULL), v4y_brick_dipole(NULL), 
+  v5y_brick_dipole(NULL), v0z_brick_dipole(NULL), v1z_brick_dipole(NULL), 
+  v2z_brick_dipole(NULL), v3z_brick_dipole(NULL), v4z_brick_dipole(NULL), 
+  v5z_brick_dipole(NULL), work3(NULL), work4(NULL), 
+  densityx_fft_dipole(NULL), densityy_fft_dipole(NULL), 
+  densityz_fft_dipole(NULL)
+{
+  dipoleflag = 1;
+  group_group_enable = 0;
+
+  cg_dipole = NULL;
+  cg_peratom_dipole = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   free all memory
+------------------------------------------------------------------------- */
+
+PPPMDipole::~PPPMDipole()
+{
+  if (copymode) return;
+
+  deallocate();
+  if (peratom_allocate_flag) deallocate_peratom();
+  fft1 = NULL;
+  fft2 = NULL;
+  remap = NULL;
+  cg_dipole = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   called once before run
+------------------------------------------------------------------------- */
+
+void PPPMDipole::init()
+{
+  if (me == 0) {
+    if (screen) fprintf(screen,"PPPMDipole initialization ...\n");
+    if (logfile) fprintf(logfile,"PPPMDipole initialization ...\n");
+  }
+
+  // error check
+
+  dipoleflag = atom->mu?1:0;
+  qsum_qsq(0);
+  if (dipoleflag && q2)
+    error->all(FLERR,"Cannot (yet) uses charges with Kspace style PPPMDipole");
+
+  triclinic_check();
+
+  if (triclinic != domain->triclinic)
+    error->all(FLERR,"Must redefine kspace_style after changing to triclinic box");
+
+  if (domain->dimension == 2) error->all(FLERR,
+                                         "Cannot use PPPMDipole with 2d simulation");
+  if (comm->style != 0)
+    error->universe_all(FLERR,"PPPMDipole can only currently be used with "
+                        "comm_style brick");
+
+  if (!atom->mu) error->all(FLERR,"Kspace style requires atom attribute mu");
+
+  if (atom->mu && differentiation_flag == 1) error->all(FLERR,"Cannot (yet) use kspace_modify diff"
+       " ad with dipoles");
+
+  if (dipoleflag && strcmp(update->unit_style,"electron") == 0)
+    error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles");
+
+  if (slabflag == 0 && domain->nonperiodic > 0)
+    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPMDipole");
+  if (slabflag) {
+    if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
+        domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
+      error->all(FLERR,"Incorrect boundaries with slab PPPMDipole");
+  }
+
+  if (order < 2 || order > MAXORDER) {
+    char str[128];
+    sprintf(str,"PPPMDipole order cannot be < 2 or > than %d",MAXORDER);
+    error->all(FLERR,str);
+  }
+
+  // extract short-range Coulombic cutoff from pair style
+
+  triclinic = domain->triclinic;
+  if (triclinic)
+    error->all(FLERR,"Cannot yet use triclinic cells with PPPMDipole");
+
+  pair_check();
+
+  int itmp = 0;
+  double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
+  if (p_cutoff == NULL)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  cutoff = *p_cutoff;
+
+  // kspace TIP4P not yet supported
+
+  if (tip4pflag)
+    error->all(FLERR,"Cannot yet use TIP4P with PPPMDipole");
+
+  // compute qsum & qsqsum and warn if not charge-neutral
+
+  scale = 1.0;
+  qqrd2e = force->qqrd2e;
+  musum_musq();
+  natoms_original = atom->natoms;
+
+  // set accuracy (force units) from accuracy_relative or accuracy_absolute
+
+  if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
+  else accuracy = accuracy_relative * two_charge_force;
+
+  // free all arrays previously allocated
+
+  deallocate();
+  if (peratom_allocate_flag) deallocate_peratom();
+
+  // setup FFT grid resolution and g_ewald
+  // normally one iteration thru while loop is all that is required
+  // if grid stencil does not extend beyond neighbor proc
+  //   or overlap is allowed, then done
+  // else reduce order and try again
+
+  int (*procneigh)[2] = comm->procneigh;
+
+  GridComm *cgtmp = NULL;
+  int iteration = 0;
+
+  while (order >= minorder) {
+    if (iteration && me == 0)
+      error->warning(FLERR,"Reducing PPPMDipole order b/c stencil extends "
+                     "beyond nearest neighbor processor");
+
+    compute_gf_denom();
+    set_grid_global();
+    set_grid_local();
+    if (overlap_allowed) break;
+
+    cgtmp = new GridComm(lmp,world,1,1,
+                         nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                         nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                         procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                         procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+    cgtmp->ghost_notify();
+    if (!cgtmp->ghost_overlap()) break;
+    delete cgtmp;
+
+    order--;
+    iteration++;
+  }
+
+  if (order < minorder) error->all(FLERR,"PPPMDipole order < minimum allowed order");
+  if (!overlap_allowed && cgtmp->ghost_overlap())
+    error->all(FLERR,"PPPMDipole grid stencil extends "
+               "beyond nearest neighbor processor");
+  if (cgtmp) delete cgtmp;
+
+  // adjust g_ewald
+
+  if (!gewaldflag) adjust_gewald();
+
+  // calculate the final accuracy
+
+  double estimated_accuracy = final_accuracy_dipole();
+
+  // print stats
+
+  int ngrid_max,nfft_both_max;
+  MPI_Allreduce(&ngrid,&ngrid_max,1,MPI_INT,MPI_MAX,world);
+  MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
+
+  if (me == 0) {
+
+#ifdef FFT_SINGLE
+    const char fft_prec[] = "single";
+#else
+    const char fft_prec[] = "double";
+#endif
+
+    if (screen) {
+      fprintf(screen,"  G vector (1/distance) = %g\n",g_ewald);
+      fprintf(screen,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
+      fprintf(screen,"  stencil order = %d\n",order);
+      fprintf(screen,"  estimated absolute RMS force accuracy = %g\n",
+              estimated_accuracy);
+      fprintf(screen,"  estimated relative force accuracy = %g\n",
+              estimated_accuracy/two_charge_force);
+      fprintf(screen,"  using %s precision FFTs\n",fft_prec);
+      fprintf(screen,"  3d grid and FFT values/proc = %d %d\n",
+              ngrid_max,nfft_both_max);
+    }
+    if (logfile) {
+      fprintf(logfile,"  G vector (1/distance) = %g\n",g_ewald);
+      fprintf(logfile,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
+      fprintf(logfile,"  stencil order = %d\n",order);
+      fprintf(logfile,"  estimated absolute RMS force accuracy = %g\n",
+              estimated_accuracy);
+      fprintf(logfile,"  estimated relative force accuracy = %g\n",
+              estimated_accuracy/two_charge_force);
+      fprintf(logfile,"  using %s precision FFTs\n",fft_prec);
+      fprintf(logfile,"  3d grid and FFT values/proc = %d %d\n",
+              ngrid_max,nfft_both_max);
+    }
+  }
+
+  // allocate K-space dependent memory
+  // don't invoke allocate peratom(), will be allocated when needed
+
+  allocate();
+  cg_dipole->ghost_notify();
+  cg_dipole->setup();
+
+  // pre-compute Green's function denomiator expansion
+  // pre-compute 1d charge distribution coefficients
+
+  compute_gf_denom();
+  compute_rho_coeff();
+}
+
+/* ----------------------------------------------------------------------
+   adjust PPPMDipole coeffs, called initially and whenever volume has changed
+------------------------------------------------------------------------- */
+
+void PPPMDipole::setup()
+{
+  // perform some checks to avoid illegal boundaries with read_data
+
+  if (slabflag == 0 && domain->nonperiodic > 0)
+    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPMDipole");
+  if (slabflag) {
+    if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
+        domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
+      error->all(FLERR,"Incorrect boundaries with slab PPPMDipole");
+  }
+
+  int i,j,k,n;
+  double *prd;
+
+  // volume-dependent factors
+  // adjust z dimension for 2d slab PPPMDipole
+  // z dimension for 3d PPPMDipole is zprd since slab_volfactor = 1.0
+
+  prd = domain->prd;
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+  double zprd_slab = zprd*slab_volfactor;
+  volume = xprd * yprd * zprd_slab;
+
+  delxinv = nx_pppm/xprd;
+  delyinv = ny_pppm/yprd;
+  delzinv = nz_pppm/zprd_slab;
+
+  delvolinv = delxinv*delyinv*delzinv;
+
+  double unitkx = (MY_2PI/xprd);
+  double unitky = (MY_2PI/yprd);
+  double unitkz = (MY_2PI/zprd_slab);
+
+  // fkx,fky,fkz for my FFT grid pts
+
+  double per;
+
+  for (i = nxlo_fft; i <= nxhi_fft; i++) {
+    per = i - nx_pppm*(2*i/nx_pppm);
+    fkx[i] = unitkx*per;
+  }
+
+  for (i = nylo_fft; i <= nyhi_fft; i++) {
+    per = i - ny_pppm*(2*i/ny_pppm);
+    fky[i] = unitky*per;
+  }
+
+  for (i = nzlo_fft; i <= nzhi_fft; i++) {
+    per = i - nz_pppm*(2*i/nz_pppm);
+    fkz[i] = unitkz*per;
+  }
+
+  // virial coefficients
+
+  double sqk,vterm;
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++) {
+    for (j = nylo_fft; j <= nyhi_fft; j++) {
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        sqk = fkx[i]*fkx[i] + fky[j]*fky[j] + fkz[k]*fkz[k];
+        if (sqk == 0.0) {
+          vg[n][0] = 0.0;
+          vg[n][1] = 0.0;
+          vg[n][2] = 0.0;
+          vg[n][3] = 0.0;
+          vg[n][4] = 0.0;
+          vg[n][5] = 0.0;
+        } else {
+          vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald));
+          vg[n][0] = 1.0 + vterm*fkx[i]*fkx[i];
+          vg[n][1] = 1.0 + vterm*fky[j]*fky[j];
+          vg[n][2] = 1.0 + vterm*fkz[k]*fkz[k];
+          vg[n][3] = vterm*fkx[i]*fky[j];
+          vg[n][4] = vterm*fkx[i]*fkz[k];
+          vg[n][5] = vterm*fky[j]*fkz[k];
+        }
+        n++;
+      }
+    }
+  }
+
+  compute_gf_dipole();
+}
+
+/* ----------------------------------------------------------------------
+   reset local grid arrays and communication stencils
+   called by fix balance b/c it changed sizes of processor sub-domains
+------------------------------------------------------------------------- */
+
+void PPPMDipole::setup_grid()
+{
+  // free all arrays previously allocated
+
+  deallocate();
+  if (peratom_allocate_flag) deallocate_peratom();
+
+  // reset portion of global grid that each proc owns
+
+  set_grid_local();
+
+  // reallocate K-space dependent memory
+  // check if grid communication is now overlapping if not allowed
+  // don't invoke allocate peratom(), will be allocated when needed
+
+  allocate();
+
+  cg_dipole->ghost_notify();
+  if (overlap_allowed == 0 && cg_dipole->ghost_overlap())
+    error->all(FLERR,"PPPMDipole grid stencil extends "
+               "beyond nearest neighbor processor");
+  cg_dipole->setup();
+
+  // pre-compute Green's function denomiator expansion
+  // pre-compute 1d charge distribution coefficients
+
+  compute_gf_denom();
+  compute_rho_coeff();
+
+  // pre-compute volume-dependent coeffs
+
+  setup();
+}
+
+/* ----------------------------------------------------------------------
+   compute the PPPMDipole long-range force, energy, virial
+------------------------------------------------------------------------- */
+
+void PPPMDipole::compute(int eflag, int vflag)
+{
+  int i,j;
+
+  // set energy/virial flags
+  // invoke allocate_peratom() if needed for first time
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = evflag_atom = eflag_global = vflag_global =
+         eflag_atom = vflag_atom = 0;
+
+  if (evflag_atom && !peratom_allocate_flag) {
+    allocate_peratom();
+    cg_peratom_dipole->ghost_notify();
+    cg_peratom_dipole->setup();
+  }
+
+  // if atom count has changed, update qsum and qsqsum
+
+  if (atom->natoms != natoms_original) {
+    musum_musq();
+    natoms_original = atom->natoms;
+  }
+
+  // return if there are no dipoles
+
+  if (musqsum == 0.0) return;
+
+  // convert atoms from box to lamda coords
+
+  boxlo = domain->boxlo;
+
+  // extend size of per-atom arrays if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(part2grid);
+    nmax = atom->nmax;
+    memory->create(part2grid,nmax,3,"pppm_dipole:part2grid");
+  }
+
+  // find grid points for all my particles
+  // map my particle charge onto my local 3d density grid
+
+  particle_map();
+  make_rho_dipole();
+
+  // all procs communicate density values from their ghost cells
+  //   to fully sum contribution in their 3d bricks
+  // remap from 3d decomposition to FFT decomposition
+
+  cg_dipole->reverse_comm(this,REVERSE_MU);
+  brick2fft_dipole();
+
+  // compute potential gradient on my FFT grid and
+  //   portion of e_long on this proc's FFT grid
+  // return gradients (electric fields) in 3d brick decomposition
+  // also performs per-atom calculations via poisson_peratom()
+
+  poisson_ik_dipole();
+
+  // all procs communicate E-field values
+  // to fill ghost cells surrounding their 3d bricks
+
+  cg_dipole->forward_comm(this,FORWARD_MU);
+
+  // extra per-atom energy/virial communication
+
+  if (evflag_atom) {
+    cg_peratom_dipole->forward_comm(this,FORWARD_MU_PERATOM);
+  }
+
+  // calculate the force on my particles
+
+  fieldforce_ik_dipole();
+
+  // extra per-atom energy/virial communication
+
+  if (evflag_atom) fieldforce_peratom_dipole();
+
+  // sum global energy across procs and add in volume-dependent term
+
+  const double qscale = qqrd2e * scale;
+  const double g3 = g_ewald*g_ewald*g_ewald;
+
+  if (eflag_global) {
+    double energy_all;
+    MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+    energy = energy_all;
+
+    energy *= 0.5*volume;
+    energy -= musqsum*2.0*g3/3.0/MY_PIS;
+    energy *= qscale;
+  }
+
+  // sum global virial across procs
+
+  if (vflag_global) {
+    double virial_all[6];
+    MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
+    for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
+  }
+
+  // per-atom energy/virial
+  // energy includes self-energy correction
+
+  if (evflag_atom) {
+    double *q = atom->q;
+    double **mu = atom->mu;
+    int nlocal = atom->nlocal;
+    int ntotal = nlocal;
+
+    if (eflag_atom) {
+      for (i = 0; i < nlocal; i++) {
+        eatom[i] *= 0.5;
+        eatom[i] -= (mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2])*2.0*g3/3.0/MY_PIS;
+        eatom[i] *= qscale;
+      }
+    }
+
+    if (vflag_atom) {
+      for (i = 0; i < ntotal; i++)
+        for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*qscale;
+    }
+  }
+
+  // 2d slab correction
+
+  if (slabflag == 1) slabcorr();
+}
+
+/* ----------------------------------------------------------------------
+   allocate memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+void PPPMDipole::allocate()
+{
+  memory->create3d_offset(densityx_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:densityx_brick_dipole");
+  memory->create3d_offset(densityy_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:densityy_brick_dipole");
+  memory->create3d_offset(densityz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:densityz_brick_dipole");
+
+  memory->create(densityx_fft_dipole,nfft_both,"pppm_dipole:densityy_fft_dipole");
+  memory->create(densityy_fft_dipole,nfft_both,"pppm_dipole:densityy_fft_dipole");
+  memory->create(densityz_fft_dipole,nfft_both,"pppm_dipole:densityz_fft_dipole");
+
+  memory->create(greensfn,nfft_both,"pppm_dipole:greensfn");
+  memory->create(work1,2*nfft_both,"pppm_dipole:work1");
+  memory->create(work2,2*nfft_both,"pppm_dipole:work2");
+  memory->create(work3,2*nfft_both,"pppm_dipole:work3");
+  memory->create(work4,2*nfft_both,"pppm_dipole:work4");
+  memory->create(vg,nfft_both,6,"pppm_dipole:vg");
+
+  memory->create1d_offset(fkx,nxlo_fft,nxhi_fft,"pppm_dipole:fkx");
+  memory->create1d_offset(fky,nylo_fft,nyhi_fft,"pppm_dipole:fky");
+  memory->create1d_offset(fkz,nzlo_fft,nzhi_fft,"pppm_dipole:fkz");
+
+  memory->create3d_offset(ux_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:ux_brick_dipole");
+  memory->create3d_offset(uy_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:uy_brick_dipole");
+  memory->create3d_offset(uz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:uz_brick_dipole");
+
+  memory->create3d_offset(vdxx_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:vdxx_brick_dipole");
+  memory->create3d_offset(vdxy_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:vdxy_brick_dipole");
+  memory->create3d_offset(vdyy_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:vdyy_brick_dipole");
+  memory->create3d_offset(vdxz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:vdxz_brick_dipole");
+  memory->create3d_offset(vdyz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:vdyz_brick_dipole");
+  memory->create3d_offset(vdzz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:vdzz_brick_dipole");
+
+  // summation coeffs
+
+  order_allocated = order;
+  memory->create(gf_b,order,"pppm_dipole:gf_b");
+  memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm_dipole:rho1d");
+  memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm_dipole:drho1d");
+  memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm_dipole:rho_coeff");
+  memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2,
+                          "pppm_dipole:drho_coeff");
+
+  // create 2 FFTs and a Remap
+  // 1st FFT keeps data in FFT decompostion
+  // 2nd FFT returns data in 3d brick decomposition
+  // remap takes data from 3d brick to FFT decomposition
+
+  int tmp;
+
+  fft1 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                   0,0,&tmp,collective_flag);
+
+  fft2 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                   0,0,&tmp,collective_flag);
+
+  remap = new Remap(lmp,world,
+                    nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                    nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                    1,0,0,FFT_PRECISION,collective_flag);
+
+  // create ghost grid object for rho and electric field communication
+
+  int (*procneigh)[2] = comm->procneigh;
+
+  cg_dipole = new GridComm(lmp,world,9,3,
+                           nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                           nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                           procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                           procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+}
+
+/* ----------------------------------------------------------------------
+   deallocate memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+void PPPMDipole::deallocate()
+{
+  memory->destroy3d_offset(densityx_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(densityy_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(densityz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+
+  memory->destroy3d_offset(ux_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(uy_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(uz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+
+  memory->destroy3d_offset(vdxx_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdxy_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdyy_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdxz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdyz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdzz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+
+  memory->destroy(densityx_fft_dipole);
+  memory->destroy(densityy_fft_dipole);
+  memory->destroy(densityz_fft_dipole);
+
+  memory->destroy(greensfn);
+  memory->destroy(work1);
+  memory->destroy(work2);
+  memory->destroy(work3);
+  memory->destroy(work4);
+  memory->destroy(vg);
+
+  memory->destroy1d_offset(fkx,nxlo_fft);
+  memory->destroy1d_offset(fky,nylo_fft);
+  memory->destroy1d_offset(fkz,nzlo_fft);
+
+  memory->destroy(gf_b);
+  memory->destroy2d_offset(rho1d,-order_allocated/2);
+  memory->destroy2d_offset(drho1d,-order_allocated/2);
+  memory->destroy2d_offset(rho_coeff,(1-order_allocated)/2);
+  memory->destroy2d_offset(drho_coeff,(1-order_allocated)/2);
+
+  delete fft1;
+  delete fft2;
+  delete remap;
+  delete cg_dipole;
+}
+
+/* ----------------------------------------------------------------------
+   allocate per-atom memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+void PPPMDipole::allocate_peratom()
+{
+  peratom_allocate_flag = 1;
+
+  memory->create3d_offset(v0x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v0x_brick_dipole");
+  memory->create3d_offset(v1x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v1x_brick_dipole");
+  memory->create3d_offset(v2x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v2x_brick_dipole");
+  memory->create3d_offset(v3x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v3x_brick_dipole");
+  memory->create3d_offset(v4x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v4x_brick_dipole");
+  memory->create3d_offset(v5x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v5x_brick_dipole");
+
+  memory->create3d_offset(v0y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v0y_brick_dipole");
+  memory->create3d_offset(v1y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v1y_brick_dipole");
+  memory->create3d_offset(v2y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v2y_brick_dipole");
+  memory->create3d_offset(v3y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v3y_brick_dipole");
+  memory->create3d_offset(v4y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v4y_brick_dipole");
+  memory->create3d_offset(v5y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v5y_brick_dipole");
+
+  memory->create3d_offset(v0z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v0z_brick_dipole");
+  memory->create3d_offset(v1z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v1z_brick_dipole");
+  memory->create3d_offset(v2z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v2z_brick_dipole");
+  memory->create3d_offset(v3z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v3z_brick_dipole");
+  memory->create3d_offset(v4z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v4z_brick_dipole");
+  memory->create3d_offset(v5z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v5z_brick_dipole");
+
+  // create ghost grid object for rho and electric field communication
+
+  int (*procneigh)[2] = comm->procneigh;
+
+  cg_peratom_dipole =
+    new GridComm(lmp,world,18,1,
+                 nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                 nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                 procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                 procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+}
+
+/* ----------------------------------------------------------------------
+   deallocate per-atom memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+void PPPMDipole::deallocate_peratom()
+{
+  peratom_allocate_flag = 0;
+
+  memory->destroy3d_offset(v0x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v1x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v2x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v3x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v4x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v5x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+
+  memory->destroy3d_offset(v0y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v1y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v2y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v3y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v4y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v5y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+
+  memory->destroy3d_offset(v0z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v1z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v2z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v3z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v4z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v5z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+
+  delete cg_peratom_dipole;
+}
+
+/* ----------------------------------------------------------------------
+   set global size of PPPMDipole grid = nx,ny,nz_pppm
+   used for charge accumulation, FFTs, and electric field interpolation
+------------------------------------------------------------------------- */
+
+void PPPMDipole::set_grid_global()
+{
+  // use xprd,yprd,zprd
+  // adjust z dimension for 2d slab PPPMDipole
+  // 3d PPPMDipole just uses zprd since slab_volfactor = 1.0
+
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  double zprd_slab = zprd*slab_volfactor;
+
+  // make initial g_ewald estimate
+  // based on desired accuracy and real space cutoff
+  // fluid-occupied volume used to estimate real-space error
+  // zprd used rather than zprd_slab
+
+  double h;
+  bigint natoms = atom->natoms;
+
+  if (!gewaldflag) {
+    if (accuracy <= 0.0)
+      error->all(FLERR,"KSpace accuracy must be > 0");
+    if (mu2 == 0.0)
+     error->all(FLERR,"Must use kspace_modify gewald for systems with no dipoles");
+    g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
+    //Try Newton Solver
+    double g_ewald_new =
+      find_gewald_dipole(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2);
+    if (g_ewald_new > 0.0) g_ewald = g_ewald_new;
+    else error->warning(FLERR,"PPPMDipole dipole Newton solver failed, "
+                        "using old method to estimate g_ewald");
+  }
+
+  // set optimal nx_pppm,ny_pppm,nz_pppm based on order and accuracy
+  // nz_pppm uses extended zprd_slab instead of zprd
+  // reduce it until accuracy target is met
+
+  if (!gridflag) {
+
+    h = h_x = h_y = h_z = 4.0/g_ewald;
+    int count = 0;
+    while (1) {
+
+      // set grid dimension
+      nx_pppm = static_cast<int> (xprd/h_x);
+      ny_pppm = static_cast<int> (yprd/h_y);
+      nz_pppm = static_cast<int> (zprd_slab/h_z);
+
+      if (nx_pppm <= 1) nx_pppm = 2;
+      if (ny_pppm <= 1) ny_pppm = 2;
+      if (nz_pppm <= 1) nz_pppm = 2;
+
+      //set local grid dimension
+      int npey_fft,npez_fft;
+      if (nz_pppm >= nprocs) {
+        npey_fft = 1;
+        npez_fft = nprocs;
+      } else procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft);
+
+      int me_y = me % npey_fft;
+      int me_z = me / npey_fft;
+
+      nxlo_fft = 0;
+      nxhi_fft = nx_pppm - 1;
+      nylo_fft = me_y*ny_pppm/npey_fft;
+      nyhi_fft = (me_y+1)*ny_pppm/npey_fft - 1;
+      nzlo_fft = me_z*nz_pppm/npez_fft;
+      nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
+
+      double df_kspace = compute_df_kspace_dipole();
+
+      count++;
+
+      // break loop if the accuracy has been reached or
+      // too many loops have been performed
+
+      if (df_kspace <= accuracy) break;
+      if (count > 500) error->all(FLERR, "Could not compute grid size");
+      h *= 0.95;
+      h_x = h_y = h_z = h;
+    }
+  }
+
+  // boost grid size until it is factorable
+
+  while (!factorable(nx_pppm)) nx_pppm++;
+  while (!factorable(ny_pppm)) ny_pppm++;
+  while (!factorable(nz_pppm)) nz_pppm++;
+
+  h_x = xprd/nx_pppm;
+  h_y = yprd/ny_pppm;
+  h_z = zprd_slab/nz_pppm;
+
+  if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET)
+    error->all(FLERR,"PPPMDipole grid is too large");
+}
+
+
+/* ----------------------------------------------------------------------
+   compute estimated kspace force error for dipoles
+------------------------------------------------------------------------- */
+
+double PPPMDipole::compute_df_kspace_dipole()
+{
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  double zprd_slab = zprd*slab_volfactor;
+  bigint natoms = atom->natoms;
+  double qopt = compute_qopt_dipole();
+  double df_kspace = sqrt(qopt/natoms)*mu2/(3.0*xprd*yprd*zprd_slab);
+  return df_kspace;
+}
+
+/* ----------------------------------------------------------------------
+   compute qopt for dipoles with ik differentiation
+------------------------------------------------------------------------- */
+
+double PPPMDipole::compute_qopt_dipole()
+{
+  double qopt = 0.0;
+  const double * const prd = domain->prd;
+
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double snx,sny,snz;
+  double cnx,cny,cnz;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double sum1,sum2,dot1,dot2;
+  double numerator,denominator;
+  double u1,u2,u3,sqk;
+
+  int k,l,m,nx,ny,nz,kper,lper,mper;
+
+  const int nbx = 2;
+  const int nby = 2;
+  const int nbz = 2;
+
+  const int twoorder = 2*order;
+
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
+    cnz = cos(0.5*unitkz*mper*zprd_slab/nz_pppm);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
+      cny = cos(0.5*unitky*lper*yprd/ny_pppm);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
+        cnx = cos(0.5*unitkx*kper*xprd/nx_pppm);
+
+        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
+
+        if (sqk != 0.0) {
+          numerator = MY_4PI/sqk;
+          denominator = gf_denom(snx,sny,snz);
+          sum1 = 0.0;
+          sum2 = 0.0;
+
+          for (nx = -nbx; nx <= nbx; nx++) {
+            qx = unitkx*(kper+nx_pppm*nx);
+            sx = exp(-0.25*square(qx/g_ewald));
+            argx = 0.5*qx*xprd/nx_pppm;
+            wx = powsinxx(argx,twoorder);
+
+            for (ny = -nby; ny <= nby; ny++) {
+              qy = unitky*(lper+ny_pppm*ny);
+              sy = exp(-0.25*square(qy/g_ewald));
+              argy = 0.5*qy*yprd/ny_pppm;
+              wy = powsinxx(argy,twoorder);
+
+              for (nz = -nbz; nz <= nbz; nz++) {
+                qz = unitkz*(mper+nz_pppm*nz);
+                sz = exp(-0.25*square(qz/g_ewald));
+                argz = 0.5*qz*zprd_slab/nz_pppm;
+                wz = powsinxx(argz,twoorder);
+
+                dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
+                dot2 = qx*qx + qy*qy + qz*qz;
+                //dot1 = dot1*dot1*dot1; // power of 3 for dipole forces
+                //dot2 = dot2*dot2*dot2;
+                u1 = sx*sy*sz;
+                const double w2 = wx*wy*wz;
+                const double phi = u1*MY_4PI/dot2;
+                const double top = dot1*dot1*dot1*w2*phi;
+                sum1 += phi*phi*dot2*dot2*dot2;
+                sum2 += top*top/sqk/sqk/sqk;
+              }
+            }
+          }
+          qopt += sum1 - sum2/denominator;
+        }
+      }
+    }
+  }
+  double qopt_all;
+  MPI_Allreduce(&qopt,&qopt_all,1,MPI_DOUBLE,MPI_SUM,world);
+  return qopt_all;
+}
+
+/* ----------------------------------------------------------------------
+   pre-compute modified (Hockney-Eastwood) Coulomb Green's function
+------------------------------------------------------------------------- */
+
+void PPPMDipole::compute_gf_dipole()
+{
+  const double * const prd = domain->prd;
+
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double snx,sny,snz;
+  double cnx,cny,cnz;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double sum1,dot1,dot2;
+  double numerator,denominator;
+  double sqk;
+
+  int k,l,m,n,nx,ny,nz,kper,lper,mper;
+
+  int nbx = static_cast<int> ((g_ewald*xprd/(MY_PI*nx_pppm)) *
+                              pow(-log(EPS_HOC),0.25));
+  int nby = static_cast<int> ((g_ewald*yprd/(MY_PI*ny_pppm)) *
+                              pow(-log(EPS_HOC),0.25));
+  int nbz = static_cast<int> ((g_ewald*zprd_slab/(MY_PI*nz_pppm)) *
+                              pow(-log(EPS_HOC),0.25));
+  nbx = MAX(nbx,2);
+  nby = MAX(nby,2);
+  nbz = MAX(nbz,2);
+  const int twoorder = 2*order;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
+    cnz = cos(0.5*unitkz*mper*zprd_slab/nz_pppm);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
+      cny = cos(0.5*unitky*lper*yprd/ny_pppm);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
+        cnx = cos(0.5*unitkx*kper*xprd/nx_pppm);
+
+        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
+
+        if (sqk != 0.0) {
+          numerator = MY_4PI/sqk;
+          denominator = gf_denom(snx,sny,snz);
+          sum1 = 0.0;
+
+          for (nx = -nbx; nx <= nbx; nx++) {
+            qx = unitkx*(kper+nx_pppm*nx);
+            sx = exp(-0.25*square(qx/g_ewald));
+            argx = 0.5*qx*xprd/nx_pppm;
+            wx = powsinxx(argx,twoorder);
+
+            for (ny = -nby; ny <= nby; ny++) {
+              qy = unitky*(lper+ny_pppm*ny);
+              sy = exp(-0.25*square(qy/g_ewald));
+              argy = 0.5*qy*yprd/ny_pppm;
+              wy = powsinxx(argy,twoorder);
+
+              for (nz = -nbz; nz <= nbz; nz++) {
+                qz = unitkz*(mper+nz_pppm*nz);
+                sz = exp(-0.25*square(qz/g_ewald));
+                argz = 0.5*qz*zprd_slab/nz_pppm;
+                wz = powsinxx(argz,twoorder);
+
+                dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
+                dot2 = qx*qx + qy*qy + qz*qz;
+                const double u1 = sx*sy*sz;
+                const double w2 = wx*wy*wz;
+                const double phi = u1*MY_4PI/dot2;
+                sum1 += dot1*dot1*dot1*w2*phi/sqk/sqk/sqk;
+              }
+            }
+          }
+          greensfn[n++] = sum1/denominator;
+        } else greensfn[n++] = 0.0;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate f(x) for use in Newton-Raphson solver
+------------------------------------------------------------------------- */
+
+double PPPMDipole::newton_raphson_f()
+{
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  bigint natoms = atom->natoms;
+
+  double df_rspace,df_kspace;
+  double vol = xprd*yprd*zprd;
+  double a = cutoff*g_ewald;
+  double rg2 = a*a;
+  double rg4 = rg2*rg2;
+  double rg6 = rg4*rg2;
+  double Cc = 4.0*rg4 + 6.0*rg2 + 3.0;
+  double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0;
+  df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
+      sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * exp(-rg2));
+  df_kspace = compute_df_kspace_dipole();
+
+  return df_rspace - df_kspace;
+}
+
+/* ----------------------------------------------------------------------
+   find g_ewald parameter for dipoles based on desired accuracy
+   using a Newton-Raphson solver
+------------------------------------------------------------------------- */
+
+double PPPMDipole::find_gewald_dipole(double x, double Rc,
+                              bigint natoms, double vol, double b2)
+{
+  double dx,tol;
+  int maxit;
+
+  maxit = 10000; //Maximum number of iterations
+  tol = 0.00001; //Convergence tolerance
+
+  //Begin algorithm
+
+  for (int i = 0; i < maxit; i++) {
+    dx = newton_raphson_f_dipole(x,Rc,natoms,vol,b2) / derivf_dipole(x,Rc,natoms,vol,b2);
+    x = x - dx; //Update x
+    if (fabs(dx) < tol) return x;
+    if (x < 0 || x != x) // solver failed
+      return -1;
+  }
+  return -1;
+}
+
+/* ----------------------------------------------------------------------
+   calculate f(x) objective function for dipoles
+ ------------------------------------------------------------------------- */
+
+double PPPMDipole::newton_raphson_f_dipole(double x, double Rc, bigint
+natoms, double vol, double b2)
+{
+  double a = Rc*x;
+  double rg2 = a*a;
+  double rg4 = rg2*rg2;
+  double rg6 = rg4*rg2;
+  double Cc = 4.0*rg4 + 6.0*rg2 + 3.0;
+  double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0;
+  double f = (b2/(sqrt(vol*powint(x,4)*powint(Rc,9)*natoms)) *
+    sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) *
+    exp(-rg2)) - accuracy;
+
+  return f;
+}
+
+/* ----------------------------------------------------------------------
+   calculate numerical derivative f'(x) of objective function for dipoles
+ ------------------------------------------------------------------------- */
+
+double PPPMDipole::derivf_dipole(double x, double Rc,
+                         bigint natoms, double vol, double b2)
+{
+  double h = 0.000001;  //Derivative step-size
+  return (newton_raphson_f_dipole(x + h,Rc,natoms,vol,b2) - newton_raphson_f_dipole(x,Rc,natoms,vol,b2)) / h;
+}
+
+/* ----------------------------------------------------------------------
+   calculate the final estimate of the accuracy
+------------------------------------------------------------------------- */
+
+double PPPMDipole::final_accuracy_dipole()
+{
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  double vol = xprd*yprd*zprd;
+  bigint natoms = atom->natoms;
+  if (natoms == 0) natoms = 1; // avoid division by zero
+
+  double df_kspace = compute_df_kspace_dipole();
+
+  double a = cutoff*g_ewald;
+  double rg2 = a*a;
+  double rg4 = rg2*rg2;
+  double rg6 = rg4*rg2;
+  double Cc = 4.0*rg4 + 6.0*rg2 + 3.0;
+  double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0;
+  double df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
+    sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) *
+    exp(-rg2));
+
+  double estimated_accuracy = sqrt(df_kspace*df_kspace + df_rspace*df_rspace);
+
+  return estimated_accuracy;
+}
+
+/* ----------------------------------------------------------------------
+   pre-compute Green's function denominator expansion coeffs, Gamma(2n)
+------------------------------------------------------------------------- */
+
+void PPPMDipole::compute_gf_denom()
+{
+  if (gf_b) memory->destroy(gf_b);
+  memory->create(gf_b,order,"pppm_dipole:gf_b");
+
+  int k,l,m;
+
+  for (l = 1; l < order; l++) gf_b[l] = 0.0;
+  gf_b[0] = 1.0;
+
+  for (m = 1; m < order; m++) {
+    for (l = m; l > 0; l--)
+      gf_b[l] = 4.0 * (gf_b[l]*(l-m)*(l-m-0.5)-gf_b[l-1]*(l-m-1)*(l-m-1));
+    gf_b[0] = 4.0 * (gf_b[0]*(l-m)*(l-m-0.5));
+  }
+
+  bigint ifact = 1;
+  for (k = 1; k < 2*order; k++) ifact *= k;
+  double gaminv = 1.0/ifact;
+  for (l = 0; l < order; l++) gf_b[l] *= gaminv;
+}
+
+/* ----------------------------------------------------------------------
+   create discretized "density" on section of global grid due to my particles
+   density(x,y,z) = charge "density" at grid points of my 3d brick
+   (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+   in global grid
+------------------------------------------------------------------------- */
+
+void PPPMDipole::make_rho_dipole()
+{
+  int l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz;
+  FFT_SCALAR x0,y0,z0;
+  FFT_SCALAR x1,y1,z1;
+  FFT_SCALAR x2,y2,z2;
+
+  // clear 3d density array
+
+  memset(&(densityx_brick_dipole[nzlo_out][nylo_out][nxlo_out]),0,
+         ngrid*sizeof(FFT_SCALAR));
+  memset(&(densityy_brick_dipole[nzlo_out][nylo_out][nxlo_out]),0,
+         ngrid*sizeof(FFT_SCALAR));
+  memset(&(densityz_brick_dipole[nzlo_out][nylo_out][nxlo_out]),0,
+         ngrid*sizeof(FFT_SCALAR));
+
+  // loop over my charges, add their contribution to nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double **mu = atom->mu;
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++) {
+
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+    compute_rho1d(dx,dy,dz);
+
+    z0 = delvolinv * mu[i][0];
+    z1 = delvolinv * mu[i][1];
+    z2 = delvolinv * mu[i][2];
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      y0 = z0*rho1d[2][n];
+      y1 = z1*rho1d[2][n];
+      y2 = z2*rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        x0 = y0*rho1d[1][m];
+        x1 = y1*rho1d[1][m];
+        x2 = y2*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          densityx_brick_dipole[mz][my][mx] += x0*rho1d[0][l];
+          densityy_brick_dipole[mz][my][mx] += x1*rho1d[0][l];
+          densityz_brick_dipole[mz][my][mx] += x2*rho1d[0][l];
+        }
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   remap density from 3d brick decomposition to FFT decomposition
+------------------------------------------------------------------------- */
+
+void PPPMDipole::brick2fft_dipole()
+{
+  int n,ix,iy,iz;
+
+  // copy grabs inner portion of density from 3d brick
+  // remap could be done as pre-stage of FFT,
+  //   but this works optimally on only double values, not complex values
+
+  n = 0;
+  for (iz = nzlo_in; iz <= nzhi_in; iz++)
+    for (iy = nylo_in; iy <= nyhi_in; iy++)
+      for (ix = nxlo_in; ix <= nxhi_in; ix++) {
+        densityx_fft_dipole[n] = densityx_brick_dipole[iz][iy][ix];
+        densityy_fft_dipole[n] = densityy_brick_dipole[iz][iy][ix];
+        densityz_fft_dipole[n] = densityz_brick_dipole[iz][iy][ix];
+        n++;
+      }
+
+  remap->perform(densityx_fft_dipole,densityx_fft_dipole,work1);
+  remap->perform(densityy_fft_dipole,densityy_fft_dipole,work1);
+  remap->perform(densityz_fft_dipole,densityz_fft_dipole,work1);
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for ik
+------------------------------------------------------------------------- */
+
+void PPPMDipole::poisson_ik_dipole()
+{
+  int i,j,k,n,ii;
+  double eng;
+  double wreal,wimg;
+
+  // transform dipole density (r -> k)
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work1[n] = densityx_fft_dipole[i];
+    work1[n+1] = ZEROF;
+    work2[n] = densityy_fft_dipole[i];
+    work2[n+1] = ZEROF;
+    work3[n] = densityz_fft_dipole[i];
+    work3[n+1] = ZEROF;
+    n += 2;
+  }
+
+  fft1->compute(work1,work1,1);
+  fft1->compute(work2,work2,1);
+  fft1->compute(work3,work3,1);
+
+  // global energy and virial contribution
+
+  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
+  double s2 = scaleinv*scaleinv;
+
+  if (eflag_global || vflag_global) {
+    if (vflag_global) {
+      n = 0;
+      ii = 0;
+      for (k = nzlo_fft; k <= nzhi_fft; k++)
+        for (j = nylo_fft; j <= nyhi_fft; j++)
+          for (i = nxlo_fft; i <= nxhi_fft; i++) {
+            wreal = (work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]);
+            wimg = (work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+            eng = s2 * greensfn[ii] * (wreal*wreal + wimg*wimg);
+            for (int jj = 0; jj < 6; jj++) virial[jj] += eng*vg[ii][jj];
+            virial[0] += 2.0*s2*greensfn[ii]*fkx[i]*(work1[n]*wreal + work1[n+1]*wimg);
+            virial[1] += 2.0*s2*greensfn[ii]*fky[j]*(work2[n]*wreal + work2[n+1]*wimg);
+            virial[2] += 2.0*s2*greensfn[ii]*fkz[k]*(work3[n]*wreal + work3[n+1]*wimg);
+            virial[3] += 2.0*s2*greensfn[ii]*fky[j]*(work1[n]*wreal + work1[n+1]*wimg);
+            virial[4] += 2.0*s2*greensfn[ii]*fkz[k]*(work1[n]*wreal + work1[n+1]*wimg);
+            virial[5] += 2.0*s2*greensfn[ii]*fkz[k]*(work2[n]*wreal + work2[n+1]*wimg);
+            if (eflag_global) energy += eng;
+            ii++;
+            n += 2;
+          }
+    } else {
+      n = 0;
+      ii = 0;
+      for (k = nzlo_fft; k <= nzhi_fft; k++)
+        for (j = nylo_fft; j <= nyhi_fft; j++)
+          for (i = nxlo_fft; i <= nxhi_fft; i++) {
+            wreal = (work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]);
+            wimg = (work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+            energy +=
+            s2 * greensfn[ii] * (wreal*wreal + wimg*wimg);
+   ii++;
+            n += 2;
+          }
+    }
+  }
+
+  // scale by 1/total-grid-pts to get rho(k)
+  // multiply by Green's function to get V(k)
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work1[n]   *= scaleinv * greensfn[i];
+    work1[n+1] *= scaleinv * greensfn[i];
+    work2[n]   *= scaleinv * greensfn[i];
+    work2[n+1] *= scaleinv * greensfn[i];
+    work3[n]   *= scaleinv * greensfn[i];
+    work3[n+1] *= scaleinv * greensfn[i];
+    n += 2;
+  }
+
+  // extra FFTs for per-atom energy/virial
+
+  if (vflag_atom) poisson_peratom_dipole();
+
+  // compute electric potential
+  // FFT leaves data in 3d brick decomposition
+
+  // Ex
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkx[i]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]);
+        work4[n+1] = fkx[i]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+        n += 2;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        ux_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // Ey
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fky[j]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]);
+        work4[n+1] = fky[j]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+        n += 2;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        uy_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // Ez
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkz[k]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]);
+        work4[n+1] = fkz[k]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+        n += 2;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        uz_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // Vxx
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkx[i]*fkx[i]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+        work4[n+1] = -fkx[i]*fkx[i]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]);
+        n += 2;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdxx_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // Vyy
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fky[j]*fky[j]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+        work4[n+1] = -fky[j]*fky[j]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]);
+        n += 2;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdyy_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // Vzz
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkz[k]*fkz[k]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+        work4[n+1] = -fkz[k]*fkz[k]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]);
+        n += 2;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdzz_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // Vxy
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkx[i]*fky[j]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+        work4[n+1] = -fkx[i]*fky[j]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]);
+        n += 2;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdxy_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // Vxz
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkx[i]*fkz[k]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+        work4[n+1] = -fkx[i]*fkz[k]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]);
+        n += 2;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdxz_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // Vyz
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fky[j]*fkz[k]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+        work4[n+1] = -fky[j]*fkz[k]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]);
+        n += 2;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdyz_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for per-atom energy/virial
+------------------------------------------------------------------------- */
+
+void PPPMDipole::poisson_peratom_dipole()
+{
+  int i,ii,j,k,n;
+
+  // 18 components of virial in v0 thru v5
+
+  if (!vflag_atom) return;
+
+  // V0x
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkx[i]*(vg[ii][0]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]);
+        work4[n+1] = fkx[i]*(vg[ii][0]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v0x_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V0y
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fky[j]*(vg[ii][0]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]);
+        work4[n+1] = fky[j]*(vg[ii][0]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v0y_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V0z
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkz[k]*(vg[ii][0]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]);
+        work4[n+1] = fkz[k]*(vg[ii][0]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v0z_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V1x
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkx[i]*(vg[ii][1]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]);
+        work4[n+1] = fkx[i]*(vg[ii][1]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v1x_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V1y
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fky[j]*(vg[ii][1]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]);
+        work4[n+1] = fky[j]*(vg[ii][1]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v1y_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V1z
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkz[k]*(vg[ii][1]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]);
+        work4[n+1] = fkz[k]*(vg[ii][1]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v1z_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V2x
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkx[i]*(vg[ii][2]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]);
+        work4[n+1] = fkx[i]*(vg[ii][2]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v2x_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V2y
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fky[j]*(vg[ii][2]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]);
+        work4[n+1] = fky[j]*(vg[ii][2]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v2y_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V2z
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkz[k]*(vg[ii][2]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]);
+        work4[n+1] = fkz[k]*(vg[ii][2]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v2z_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V3x
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkx[i]*(vg[ii][3]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]);
+        work4[n+1] = fkx[i]*(vg[ii][3]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v3x_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V3y
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fky[j]*(vg[ii][3]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]);
+        work4[n+1] = fky[j]*(vg[ii][3]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v3y_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V3z
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkz[k]*(vg[ii][3]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]);
+        work4[n+1] = fkz[k]*(vg[ii][3]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v3z_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V4x
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkx[i]*(vg[ii][4]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]);
+        work4[n+1] = fkx[i]*(vg[ii][4]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v4x_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V4y
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fky[j]*(vg[ii][4]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]);
+        work4[n+1] = fky[j]*(vg[ii][4]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v4y_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V4z
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkz[k]*(vg[ii][4]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]);
+        work4[n+1] = fkz[k]*(vg[ii][4]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v4z_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V5x
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkx[i]*(vg[ii][5]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]);
+        work4[n+1] = fkx[i]*(vg[ii][5]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v5x_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V5y
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fky[j]*(vg[ii][5]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]);
+        work4[n+1] = fky[j]*(vg[ii][5]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v5y_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+
+  // V5z
+
+  n = 0;
+  ii = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work4[n] = fkz[k]*(vg[ii][5]*(work1[n]*fkx[i] + work2[n]*fky[j] + work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]);
+        work4[n+1] = fkz[k]*(vg[ii][5]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]);
+        n += 2;
+        ii++;
+      }
+
+  fft2->compute(work4,work4,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v5z_brick_dipole[k][j][i] = work4[n];
+        n += 2;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get electric field & force on my particles for ik
+------------------------------------------------------------------------- */
+
+void PPPMDipole::fieldforce_ik_dipole()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz;
+  FFT_SCALAR x0,y0,z0;
+  FFT_SCALAR ex,ey,ez;
+  FFT_SCALAR vxx,vyy,vzz,vxy,vxz,vyz;
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+
+  double **mu = atom->mu;
+  double **x = atom->x;
+  double **f = atom->f;
+  double **t = atom->torque;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+    compute_rho1d(dx,dy,dz);
+
+    ex = ey = ez = ZEROF;
+    vxx = vyy = vzz = vxy = vxz = vyz = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      z0 = rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        y0 = z0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          x0 = y0*rho1d[0][l];
+          ex -= x0*ux_brick_dipole[mz][my][mx];
+          ey -= x0*uy_brick_dipole[mz][my][mx];
+          ez -= x0*uz_brick_dipole[mz][my][mx];
+          vxx -= x0*vdxx_brick_dipole[mz][my][mx];
+          vyy -= x0*vdyy_brick_dipole[mz][my][mx];
+          vzz -= x0*vdzz_brick_dipole[mz][my][mx];
+          vxy -= x0*vdxy_brick_dipole[mz][my][mx];
+          vxz -= x0*vdxz_brick_dipole[mz][my][mx];
+          vyz -= x0*vdyz_brick_dipole[mz][my][mx];
+        }
+      }
+    }
+
+    // convert E-field to torque
+
+    const double mufactor = qqrd2e * scale;
+    f[i][0] += mufactor*(vxx*mu[i][0] + vxy*mu[i][1] + vxz*mu[i][2]);
+    f[i][1] += mufactor*(vxy*mu[i][0] + vyy*mu[i][1] + vyz*mu[i][2]);
+    f[i][2] += mufactor*(vxz*mu[i][0] + vyz*mu[i][1] + vzz*mu[i][2]);
+
+    t[i][0] += mufactor*(mu[i][1]*ez - mu[i][2]*ey);
+    t[i][1] += mufactor*(mu[i][2]*ex - mu[i][0]*ez);
+    t[i][2] += mufactor*(mu[i][0]*ey - mu[i][1]*ex);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get per-atom energy/virial
+------------------------------------------------------------------------- */
+
+void PPPMDipole::fieldforce_peratom_dipole()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+  FFT_SCALAR ux,uy,uz;
+  FFT_SCALAR v0x,v1x,v2x,v3x,v4x,v5x;
+  FFT_SCALAR v0y,v1y,v2y,v3y,v4y,v5y;
+  FFT_SCALAR v0z,v1z,v2z,v3z,v4z,v5z;
+
+  // loop over my charges, interpolate from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double **mu = atom->mu;
+  double **x = atom->x;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+    compute_rho1d(dx,dy,dz);
+
+    ux = uy = uz = ZEROF;
+    v0x = v1x = v2x = v3x = v4x = v5x = ZEROF;
+    v0y = v1y = v2y = v3y = v4y = v5y = ZEROF;
+    v0z = v1z = v2z = v3z = v4z = v5z = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      z0 = rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        y0 = z0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          x0 = y0*rho1d[0][l];
+          if (eflag_atom) {
+            ux += x0*ux_brick_dipole[mz][my][mx];
+            uy += x0*uy_brick_dipole[mz][my][mx];
+            uz += x0*uz_brick_dipole[mz][my][mx];
+          }
+          if (vflag_atom) {
+            v0x += x0*v0x_brick_dipole[mz][my][mx];
+            v1x += x0*v1x_brick_dipole[mz][my][mx];
+            v2x += x0*v2x_brick_dipole[mz][my][mx];
+            v3x += x0*v3x_brick_dipole[mz][my][mx];
+            v4x += x0*v4x_brick_dipole[mz][my][mx];
+            v5x += x0*v5x_brick_dipole[mz][my][mx];
+            v0y += x0*v0y_brick_dipole[mz][my][mx];
+            v1y += x0*v1y_brick_dipole[mz][my][mx];
+            v2y += x0*v2y_brick_dipole[mz][my][mx];
+            v3y += x0*v3y_brick_dipole[mz][my][mx];
+            v4y += x0*v4y_brick_dipole[mz][my][mx];
+            v5y += x0*v5y_brick_dipole[mz][my][mx];
+            v0z += x0*v0z_brick_dipole[mz][my][mx];
+            v1z += x0*v1z_brick_dipole[mz][my][mx];
+            v2z += x0*v2z_brick_dipole[mz][my][mx];
+            v3z += x0*v3z_brick_dipole[mz][my][mx];
+            v4z += x0*v4z_brick_dipole[mz][my][mx];
+            v5z += x0*v5z_brick_dipole[mz][my][mx];
+          }
+        }
+      }
+    }
+
+    if (eflag_atom) eatom[i] += mu[i][0]*ux + mu[i][1]*uy + mu[i][2]*uz;
+    if (vflag_atom) {
+      vatom[i][0] += mu[i][0]*v0x + mu[i][1]*v0y + mu[i][2]*v0z;
+      vatom[i][1] += mu[i][0]*v1x + mu[i][1]*v1y + mu[i][2]*v1z;
+      vatom[i][2] += mu[i][0]*v2x + mu[i][1]*v2y + mu[i][2]*v2z;
+      vatom[i][3] += mu[i][0]*v3x + mu[i][1]*v3y + mu[i][2]*v3z;
+      vatom[i][4] += mu[i][0]*v4x + mu[i][1]*v4y + mu[i][2]*v4z;
+      vatom[i][5] += mu[i][0]*v5x + mu[i][1]*v5y + mu[i][2]*v5z;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack own values to buf to send to another proc
+------------------------------------------------------------------------- */
+
+void PPPMDipole::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+  int n = 0;
+
+  if (flag == FORWARD_MU) {
+    FFT_SCALAR *src_ux = &ux_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_uy = &uy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_uz = &uz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vxx = &vdxx_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vyy = &vdyy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vzz = &vdzz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vxy = &vdxy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vxz = &vdxz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vyz = &vdyz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = src_ux[list[i]];
+      buf[n++] = src_uy[list[i]];
+      buf[n++] = src_uz[list[i]];
+      buf[n++] = src_vxx[list[i]];
+      buf[n++] = src_vyy[list[i]];
+      buf[n++] = src_vzz[list[i]];
+      buf[n++] = src_vxy[list[i]];
+      buf[n++] = src_vxz[list[i]];
+      buf[n++] = src_vyz[list[i]];
+    }
+  } else if (flag == FORWARD_MU_PERATOM) {
+    FFT_SCALAR *v0xsrc = &v0x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1xsrc = &v1x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2xsrc = &v2x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3xsrc = &v3x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4xsrc = &v4x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5xsrc = &v5x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0ysrc = &v0y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1ysrc = &v1y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2ysrc = &v2y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3ysrc = &v3y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4ysrc = &v4y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5ysrc = &v5y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0zsrc = &v0z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1zsrc = &v1z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2zsrc = &v2z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3zsrc = &v3z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4zsrc = &v4z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5zsrc = &v5z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = v0xsrc[list[i]];
+      buf[n++] = v1xsrc[list[i]];
+      buf[n++] = v2xsrc[list[i]];
+      buf[n++] = v3xsrc[list[i]];
+      buf[n++] = v4xsrc[list[i]];
+      buf[n++] = v5xsrc[list[i]];
+      buf[n++] = v0ysrc[list[i]];
+      buf[n++] = v1ysrc[list[i]];
+      buf[n++] = v2ysrc[list[i]];
+      buf[n++] = v3ysrc[list[i]];
+      buf[n++] = v4ysrc[list[i]];
+      buf[n++] = v5ysrc[list[i]];
+      buf[n++] = v0zsrc[list[i]];
+      buf[n++] = v1zsrc[list[i]];
+      buf[n++] = v2zsrc[list[i]];
+      buf[n++] = v3zsrc[list[i]];
+      buf[n++] = v4zsrc[list[i]];
+      buf[n++] = v5zsrc[list[i]];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   unpack another proc's own values from buf and set own ghost values
+------------------------------------------------------------------------- */
+
+void PPPMDipole::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+  int n = 0;
+
+  if (flag == FORWARD_MU) {
+    FFT_SCALAR *dest_ux = &ux_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_uy = &uy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_uz = &uz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vxx = &vdxx_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vyy = &vdyy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vzz = &vdzz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vxy = &vdxy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vxz = &vdxz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vyz = &vdyz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      dest_ux[list[i]] = buf[n++];
+      dest_uy[list[i]] = buf[n++];
+      dest_uz[list[i]] = buf[n++];
+      dest_vxx[list[i]] = buf[n++];
+      dest_vyy[list[i]] = buf[n++];
+      dest_vzz[list[i]] = buf[n++];
+      dest_vxy[list[i]] = buf[n++];
+      dest_vxz[list[i]] = buf[n++];
+      dest_vyz[list[i]] = buf[n++];
+    }
+  } else if (flag == FORWARD_MU_PERATOM) {
+    FFT_SCALAR *v0xsrc = &v0x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1xsrc = &v1x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2xsrc = &v2x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3xsrc = &v3x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4xsrc = &v4x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5xsrc = &v5x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0ysrc = &v0y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1ysrc = &v1y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2ysrc = &v2y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3ysrc = &v3y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4ysrc = &v4y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5ysrc = &v5y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0zsrc = &v0z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1zsrc = &v1z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2zsrc = &v2z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3zsrc = &v3z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4zsrc = &v4z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5zsrc = &v5z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      v0xsrc[list[i]] = buf[n++];
+      v1xsrc[list[i]] = buf[n++];
+      v2xsrc[list[i]] = buf[n++];
+      v3xsrc[list[i]] = buf[n++];
+      v4xsrc[list[i]] = buf[n++];
+      v5xsrc[list[i]] = buf[n++];
+      v0ysrc[list[i]] = buf[n++];
+      v1ysrc[list[i]] = buf[n++];
+      v2ysrc[list[i]] = buf[n++];
+      v3ysrc[list[i]] = buf[n++];
+      v4ysrc[list[i]] = buf[n++];
+      v5ysrc[list[i]] = buf[n++];
+      v0zsrc[list[i]] = buf[n++];
+      v1zsrc[list[i]] = buf[n++];
+      v2zsrc[list[i]] = buf[n++];
+      v3zsrc[list[i]] = buf[n++];
+      v4zsrc[list[i]] = buf[n++];
+      v5zsrc[list[i]] = buf[n++];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack ghost values into buf to send to another proc
+------------------------------------------------------------------------- */
+
+void PPPMDipole::pack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+  int n = 0;
+  if (flag == REVERSE_MU) {
+    FFT_SCALAR *src_dipole0 = &densityx_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_dipole1 = &densityy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_dipole2 = &densityz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = src_dipole0[list[i]];
+      buf[n++] = src_dipole1[list[i]];
+      buf[n++] = src_dipole2[list[i]];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   unpack another proc's ghost values from buf and add to own values
+------------------------------------------------------------------------- */
+
+void PPPMDipole::unpack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+  int n = 0;
+  if (flag == REVERSE_MU) {
+    FFT_SCALAR *dest_dipole0 = &densityx_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_dipole1 = &densityy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_dipole2 = &densityz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      dest_dipole0[list[i]] += buf[n++];
+      dest_dipole1[list[i]] += buf[n++];
+      dest_dipole2[list[i]] += buf[n++];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   Slab-geometry correction term to dampen inter-slab interactions between
+   periodically repeating slabs.  Yields good approximation to 2D Ewald if
+   adequate empty space is left between repeating slabs (J. Chem. Phys.
+   111, 3155).  Slabs defined here to be parallel to the xy plane. Also
+   extended to non-neutral systems (J. Chem. Phys. 131, 094107).
+------------------------------------------------------------------------- */
+
+void PPPMDipole::slabcorr()
+{
+  // compute local contribution to global dipole moment
+
+  double **x = atom->x;
+  double zprd = domain->zprd;
+  int nlocal = atom->nlocal;
+
+  double dipole = 0.0;
+  double **mu = atom->mu;
+  for (int i = 0; i < nlocal; i++) dipole += mu[i][2];
+
+  // sum local contributions to get global dipole moment
+
+  double dipole_all;
+  MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);
+
+  // need to make non-neutral systems and/or
+  //  per-atom energy translationally invariant
+
+  if (eflag_atom || fabs(qsum) > SMALL) {
+
+    error->all(FLERR,"Cannot (yet) use kspace slab correction with "
+      "long-range dipoles and non-neutral systems or per-atom energy");
+  }
+
+  // compute corrections
+
+  const double e_slabcorr = MY_2PI*(dipole_all*dipole_all/12.0)/volume;
+  const double qscale = qqrd2e * scale;
+
+  if (eflag_global) energy += qscale * e_slabcorr;
+
+  // per-atom energy
+
+  if (eflag_atom) {
+    double efact = qscale * MY_2PI/volume/12.0;
+    for (int i = 0; i < nlocal; i++)
+      eatom[i] += efact * mu[i][2]*dipole_all;
+  }
+
+  // add on torque corrections
+
+  if (atom->torque) {
+    double ffact = qscale * (-4.0*MY_PI/volume);
+    double **mu = atom->mu;
+    double **torque = atom->torque;
+    for (int i = 0; i < nlocal; i++) {
+      torque[i][0] += ffact * dipole_all * mu[i][1];
+      torque[i][1] += -ffact * dipole_all * mu[i][0];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   perform and time the 1d FFTs required for N timesteps
+------------------------------------------------------------------------- */
+
+int PPPMDipole::timing_1d(int n, double &time1d)
+{
+  double time1,time2;
+
+  for (int i = 0; i < 2*nfft_both; i++) work1[i] = ZEROF;
+
+  MPI_Barrier(world);
+  time1 = MPI_Wtime();
+
+  for (int i = 0; i < n; i++) {
+    fft1->timing1d(work1,nfft_both,1);
+    fft1->timing1d(work1,nfft_both,1);
+    fft1->timing1d(work1,nfft_both,1);
+    fft2->timing1d(work1,nfft_both,-1);
+    fft2->timing1d(work1,nfft_both,-1);
+    fft2->timing1d(work1,nfft_both,-1);
+    fft2->timing1d(work1,nfft_both,-1);
+    fft2->timing1d(work1,nfft_both,-1);
+    fft2->timing1d(work1,nfft_both,-1);
+    fft2->timing1d(work1,nfft_both,-1);
+    fft2->timing1d(work1,nfft_both,-1);
+    fft2->timing1d(work1,nfft_both,-1);
+  }
+
+  MPI_Barrier(world);
+  time2 = MPI_Wtime();
+  time1d = time2 - time1;
+
+  return 12;
+}
+
+/* ----------------------------------------------------------------------
+   perform and time the 3d FFTs required for N timesteps
+------------------------------------------------------------------------- */
+
+int PPPMDipole::timing_3d(int n, double &time3d)
+{
+  double time1,time2;
+
+  for (int i = 0; i < 2*nfft_both; i++) work1[i] = ZEROF;
+
+  MPI_Barrier(world);
+  time1 = MPI_Wtime();
+
+  for (int i = 0; i < n; i++) {
+    fft1->compute(work1,work1,1);
+    fft1->compute(work1,work1,1);
+    fft1->compute(work1,work1,1);
+    fft2->compute(work1,work1,-1);
+    fft2->compute(work1,work1,-1);
+    fft2->compute(work1,work1,-1);
+    fft2->compute(work1,work1,-1);
+    fft2->compute(work1,work1,-1);
+    fft2->compute(work1,work1,-1);
+    fft2->compute(work1,work1,-1);
+    fft2->compute(work1,work1,-1);
+    fft2->compute(work1,work1,-1);
+  }
+
+  MPI_Barrier(world);
+  time2 = MPI_Wtime();
+  time3d = time2 - time1;
+
+  return 12;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local arrays
+------------------------------------------------------------------------- */
+
+double PPPMDipole::memory_usage()
+{
+  double bytes = nmax*3 * sizeof(double);
+  int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
+    (nzhi_out-nzlo_out+1);
+  bytes += 6 * nfft_both * sizeof(double); // vg
+  bytes += nfft_both * sizeof(double); // greensfn
+  bytes += nfft_both*5 * sizeof(FFT_SCALAR); // work*2*2
+  bytes += 9 * nbrick * sizeof(FFT_SCALAR); // ubrick*3 + vdbrick*6
+  bytes += nfft_both*7 * sizeof(FFT_SCALAR); //density_ffx*3 + work*2*2
+
+  if (peratom_allocate_flag)
+    bytes += 21 * nbrick * sizeof(FFT_SCALAR);
+
+  if (cg_dipole) bytes += cg_dipole->memory_usage();
+  if (cg_peratom_dipole) bytes += cg_peratom_dipole->memory_usage();
+
+  return bytes;
+}
+
+/* ----------------------------------------------------------------------
+   compute musum,musqsum,mu2
+   called initially, when particle count changes, when dipoles are changed
+------------------------------------------------------------------------- */
+
+void PPPMDipole::musum_musq()
+{
+  const int nlocal = atom->nlocal;
+
+  musum = musqsum = mu2 = 0.0;
+  if (atom->mu_flag) {
+    double** mu = atom->mu;
+    double musum_local(0.0), musqsum_local(0.0);
+
+    for (int i = 0; i < nlocal; i++) {
+      musum_local += mu[i][0] + mu[i][1] + mu[i][2];
+      musqsum_local += mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2];
+    }
+
+    MPI_Allreduce(&musum_local,&musum,1,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&musqsum_local,&musqsum,1,MPI_DOUBLE,MPI_SUM,world);
+
+    mu2 = musqsum * force->qqrd2e;
+  }
+
+  if (mu2 == 0 && comm->me == 0)
+    error->all(FLERR,"Using kspace solver PPPMDipole on system with no dipoles");
+}
\ No newline at end of file
diff --git a/src/KSPACE/pppm_spin.h b/src/KSPACE/pppm_spin.h
new file mode 100644
index 0000000000..4d6906f974
--- /dev/null
+++ b/src/KSPACE/pppm_spin.h
@@ -0,0 +1,213 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef KSPACE_CLASS
+
+KSpaceStyle(pppm/dipole,PPPMDipole)
+
+#else
+
+#ifndef LMP_PPPM_DIPOLE_H
+#define LMP_PPPM_DIPOLE_H
+
+#include "pppm.h"
+
+namespace LAMMPS_NS {
+
+class PPPMDipole : public PPPM {
+ public:
+  PPPMDipole(class LAMMPS *, int, char **);
+  virtual ~PPPMDipole();
+  void init();
+  void setup();
+  void setup_grid();
+  void compute(int, int);
+  int timing_1d(int, double &);
+  int timing_3d(int, double &);
+  double memory_usage();
+
+ protected:
+  void set_grid_global();
+  double newton_raphson_f();
+
+  void allocate();
+  void allocate_peratom();
+  void deallocate();
+  void deallocate_peratom();
+  void compute_gf_denom();
+
+  void slabcorr();
+
+  // grid communication
+
+  void pack_forward(int, FFT_SCALAR *, int, int *);
+  void unpack_forward(int, FFT_SCALAR *, int, int *);
+  void pack_reverse(int, FFT_SCALAR *, int, int *);
+  void unpack_reverse(int, FFT_SCALAR *, int, int *);
+
+  // dipole
+
+  FFT_SCALAR ***densityx_brick_dipole,***densityy_brick_dipole,***densityz_brick_dipole;
+  FFT_SCALAR ***vdxx_brick_dipole,***vdyy_brick_dipole,***vdzz_brick_dipole;
+  FFT_SCALAR ***vdxy_brick_dipole,***vdxz_brick_dipole,***vdyz_brick_dipole;
+  FFT_SCALAR ***ux_brick_dipole,***uy_brick_dipole,***uz_brick_dipole;
+  FFT_SCALAR ***v0x_brick_dipole,***v1x_brick_dipole,***v2x_brick_dipole;
+  FFT_SCALAR ***v3x_brick_dipole,***v4x_brick_dipole,***v5x_brick_dipole;
+  FFT_SCALAR ***v0y_brick_dipole,***v1y_brick_dipole,***v2y_brick_dipole;
+  FFT_SCALAR ***v3y_brick_dipole,***v4y_brick_dipole,***v5y_brick_dipole;
+  FFT_SCALAR ***v0z_brick_dipole,***v1z_brick_dipole,***v2z_brick_dipole;
+  FFT_SCALAR ***v3z_brick_dipole,***v4z_brick_dipole,***v5z_brick_dipole;
+  FFT_SCALAR *work3,*work4;
+  FFT_SCALAR *densityx_fft_dipole,*densityy_fft_dipole,*densityz_fft_dipole;
+  class GridComm *cg_dipole;
+  class GridComm *cg_peratom_dipole;
+  int only_dipole_flag;
+  double musum,musqsum,mu2;
+  double find_gewald_dipole(double, double, bigint, double, double);
+  double newton_raphson_f_dipole(double, double, bigint, double, double);
+  double derivf_dipole(double, double, bigint, double, double);
+  double compute_df_kspace_dipole();
+  double compute_qopt_dipole();
+  void compute_gf_dipole();
+  void make_rho_dipole();
+  void brick2fft_dipole();
+  void poisson_ik_dipole();
+  void poisson_peratom_dipole();
+  void fieldforce_ik_dipole();
+  void fieldforce_peratom_dipole();
+  double final_accuracy_dipole();
+  void musum_musq();
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Cannot (yet) use charges with Kspace style PPPMDipole
+
+Charge-dipole interactions are not yet implemented in PPPMDipole so this
+feature is not yet supported.
+
+E: Must redefine kspace_style after changing to triclinic box
+
+Self-explanatory.
+
+E: Kspace style requires atom attribute mu
+
+The atom style defined does not have this attribute.
+
+E: Cannot (yet) use kspace_modify diff ad with dipoles
+
+This feature is not yet supported.
+
+E: Cannot (yet) use 'electron' units with dipoles
+
+This feature is not yet supported.
+
+E: Cannot yet use triclinic cells with PPPMDipole
+
+This feature is not yet supported.
+
+E: Cannot yet use TIP4P with PPPMDipole
+
+This feature is not yet supported.
+
+E: Cannot use nonperiodic boundaries with PPPM
+
+For kspace style pppm, all 3 dimensions must have periodic boundaries
+unless you use the kspace_modify command to define a 2d slab with a
+non-periodic z dimension.
+
+E: Incorrect boundaries with slab PPPM
+
+Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with PPPM.
+
+E: PPPM order cannot be < 2 or > than %d
+
+This is a limitation of the PPPM implementation in LAMMPS.
+
+E: KSpace style is incompatible with Pair style
+
+Setting a kspace style requires that a pair style with matching
+long-range dipole components be used.
+
+W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
+
+This may lead to a larger grid than desired. See the kspace_modify overlap
+command to prevent changing of the PPPM order.
+
+E: PPPM order < minimum allowed order
+
+The default minimum order is 2. This can be reset by the
+kspace_modify minorder command.
+
+E: PPPM grid stencil extends beyond nearest neighbor processor
+
+This is not allowed if the kspace_modify overlap setting is no.
+
+E: KSpace accuracy must be > 0
+
+The kspace accuracy designated in the input must be greater than zero.
+
+E: Could not compute grid size
+
+The code is unable to compute a grid size consistent with the desired
+accuracy. This error should not occur for typical problems. Please
+send an email to the developers.
+
+E: PPPM grid is too large
+
+The global PPPM grid is larger than OFFSET in one or more dimensions.
+OFFSET is currently set to 4096. You likely need to decrease the
+requested accuracy.
+
+E: Could not compute g_ewald
+
+The Newton-Raphson solver failed to converge to a good value for
+g_ewald. This error should not occur for typical problems. Please
+send an email to the developers.
+
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
+E: Out of range atoms - cannot compute PPPM
+
+One or more atoms are attempting to map their charge to a PPPM grid
+point that is not owned by a processor. This is likely for one of two
+reasons, both of them bad. First, it may mean that an atom near the
+boundary of a processor's sub-domain has moved more than 1/2 the
+"neighbor skin distance"_neighbor.html without neighbor lists being
+rebuilt and atoms being migrated to new processors. This also means
+you may be missing pairwise interactions that need to be computed.
+The solution is to change the re-neighboring criteria via the
+"neigh_modify"_neigh_modify command. The safest settings are "delay 0
+every 1 check yes". Second, it may mean that an atom has moved far
+outside a processor's sub-domain or even the entire simulation box.
+This indicates bad physics, e.g. due to highly overlapping atoms, too
+large a timestep, etc.
+
+E: Using kspace solver PPPMDipole on system with no dipoles
+
+Must have non-zero dipoles with PPPMDipole.
+
+E: Must use kspace_modify gewald for system with no dipoles
+
+Self-explanatory.
+
+*/
diff --git a/src/SPIN/pair_spin_long.cpp b/src/SPIN/pair_spin_long.cpp
new file mode 100644
index 0000000000..66b684ae1d
--- /dev/null
+++ b/src/SPIN/pair_spin_long.cpp
@@ -0,0 +1,550 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+   Contributing authors: Julien Tranchida (SNL)
+                         Stan Moore (SNL)
+   
+   Please cite the related publication:
+   Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). 
+   Massively parallel symplectic algorithm for coupled magnetic spin dynamics 
+   and molecular dynamics. arXiv preprint arXiv:1801.10233.
+------------------------------------------------------------------------- */
+
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_spin_long.h"
+#include "atom.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "fix_nve_spin.h"
+#include "force.h"
+#include "kspace.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "error.h"
+#include "update.h"
+
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+PairSpinLong::PairSpinLong(LAMMPS *lmp) : PairSpin(lmp),
+lockfixnvespin(NULL)
+{
+  single_enable = 0;
+  ewaldflag = pppmflag = 1;
+  respa_enable = 0;
+  no_virial_fdotr_compute = 1;
+  lattice_flag = 0;
+
+  hbar = force->hplanck/MY_2PI;		// eV/(rad.THz)
+  mub = 5.78901e-5;                	// in eV/T
+  mu_0 = 1.2566370614e-6;		// in T.m/A
+  mub2mu0 = mub * mub * mu_0;		// in eV
+  mub2mu0hbinv = mub2mu0 / hbar;	// in rad.THz
+
+}
+
+/* ----------------------------------------------------------------------
+   free all arrays
+------------------------------------------------------------------------- */
+
+PairSpinLong::~PairSpinLong()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSpinLong::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;  
+  double r,rinv,r2inv,rsq;
+  double grij,expm2,t,erfc;
+  double bij[4];
+  double evdwl,ecoul;
+  double xi[3],rij[3];
+  double spi[4],spj[4],fi[3],fmi[3];
+  double pre1,pre2,pre3;
+  int *ilist,*jlist,*numneigh,**firstneigh;  
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double **fm = atom->fm;
+  double **sp = atom->sp;	
+  int *type = atom->type;  
+  int nlocal = atom->nlocal;  
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  pre1 = 2.0 * g_ewald / MY_PIS;
+  pre2 = 4.0 * pow(g_ewald,3.0) / MY_PIS;
+  pre3 = 8.0 * pow(g_ewald,5.0) / MY_PIS;
+
+  // computation of the exchange interaction
+  // loop over atoms and their neighbors
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xi[0] = x[i][0];
+    xi[1] = x[i][1];
+    xi[2] = x[i][2];
+    jlist = firstneigh[i];
+    jnum = numneigh[i]; 
+    spi[0] = sp[i][0]; 
+    spi[1] = sp[i][1]; 
+    spi[2] = sp[i][2];
+    spi[3] = sp[i][3];
+    itype = type[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];
+
+      spj[0] = sp[j][0]; 
+      spj[1] = sp[j][1]; 
+      spj[2] = sp[j][2]; 
+      spj[3] = sp[j][3]; 
+
+      evdwl = 0.0;
+
+      fi[0] = fi[1] = fi[2] = 0.0;
+      fmi[0] = fmi[1] = fmi[2] = 0.0;
+      bij[0] = bij[1] = bij[2] = bij[3] = 0.0;
+     
+      rij[0] = x[j][0] - xi[0];
+      rij[1] = x[j][1] - xi[1];
+      rij[2] = x[j][2] - xi[2];
+      rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0/rsq;
+        rinv = sqrt(r2inv);
+
+        if (rsq < cut_spinsq) {
+          r = sqrt(rsq);
+          grij = g_ewald * r;
+          expm2 = exp(-grij*grij);
+          t = 1.0 / (1.0 + EWALD_P*grij);
+          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+
+          bij[0] = erfc * rinv;
+          bij[1] = (bij[0] + pre1*expm2) * r2inv;
+          bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
+          bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
+
+	  compute_long(i,j,rij,bij,fmi,spi,spj);
+	  compute_long_mech(i,j,rij,bij,fmi,spi,spj);
+          
+	}
+      }
+
+      // force accumulation
+
+      f[i][0] += fi[0] * mub2mu0;	 
+      f[i][1] += fi[1] * mub2mu0;	  	  
+      f[i][2] += fi[2] * mub2mu0;
+      fm[i][0] += fmi[0] * mub2mu0hbinv;	 
+      fm[i][1] += fmi[1] * mub2mu0hbinv;	  	  
+      fm[i][2] += fmi[2] * mub2mu0hbinv;
+
+      if (newton_pair || j < nlocal) {
+	f[j][0] -= fi[0];	 
+        f[j][1] -= fi[1];	  	  
+        f[j][2] -= fi[2];
+      }
+
+      if (eflag) {
+	if (rsq <= cut_spinsq) {
+	  evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] + 
+	    spi[2]*fmi[2];
+	  evdwl *= hbar;
+	}
+      } else evdwl = 0.0;
+
+
+      if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
+	  evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
+
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   update the pair interaction fmi acting on the spin ii
+------------------------------------------------------------------------- */
+
+void PairSpinLong::compute_single_pair(int ii, double fmi[3])
+{
+  int i,j,jj,jnum,itype,jtype;  
+  double r,rinv,r2inv,rsq;
+  double grij,expm2,t,erfc;
+  double bij[4],xi[3],rij[3],spi[4],spj[4];
+  double pre1,pre2,pre3;
+  int *ilist,*jlist,*numneigh,**firstneigh;  
+
+  double **x = atom->x;
+  double **sp = atom->sp;	
+  int *type = atom->type;  
+
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  pre1 = 2.0 * g_ewald / MY_PIS;
+  pre2 = 4.0 * pow(g_ewald,3.0) / MY_PIS;
+  pre3 = 8.0 * pow(g_ewald,5.0) / MY_PIS;
+
+  // computation of the exchange interaction
+  // loop over neighbors of atom i
+    
+  i = ilist[ii];
+  xi[0] = x[i][0];
+  xi[1] = x[i][1];
+  xi[2] = x[i][2];
+  spi[0] = sp[i][0]; 
+  spi[1] = sp[i][1]; 
+  spi[2] = sp[i][2];
+  spi[3] = sp[i][3];
+  jlist = firstneigh[i];
+  jnum = numneigh[i]; 
+  itype = type[i];
+
+  for (jj = 0; jj < jnum; jj++) {
+    j = jlist[jj];
+    j &= NEIGHMASK;
+    jtype = type[j];
+
+    spj[0] = sp[j][0]; 
+    spj[1] = sp[j][1]; 
+    spj[2] = sp[j][2]; 
+    spj[3] = sp[j][3]; 
+
+    fmi[0] = fmi[1] = fmi[2] = 0.0;
+    bij[0] = bij[1] = bij[2] = bij[3] = 0.0;
+   
+    rij[0] = x[j][0] - xi[0];
+    rij[1] = x[j][1] - xi[1];
+    rij[2] = x[j][2] - xi[2];
+    rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+
+    if (rsq < cutsq[itype][jtype]) {
+      r2inv = 1.0/rsq;
+      rinv = sqrt(r2inv);
+
+      if (rsq < cut_spinsq) {
+        r = sqrt(rsq);
+        grij = g_ewald * r;
+        expm2 = exp(-grij*grij);
+        t = 1.0 / (1.0 + EWALD_P*grij);
+        erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+
+        bij[0] = erfc * rinv;
+        bij[1] = (bij[0] + pre1*expm2) * r2inv;
+        bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
+        bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
+
+        compute_long(i,j,rij,bij,fmi,spi,spj);
+        
+      }
+    }
+  }
+
+  // force accumulation
+
+  fmi[0] *= mub2mu0hbinv;	 
+  fmi[1] *= mub2mu0hbinv;	  	  
+  fmi[2] *= mub2mu0hbinv;
+}
+
+/* ----------------------------------------------------------------------
+   compute exchange interaction between spins i and j
+------------------------------------------------------------------------- */
+
+void PairSpinLong::compute_long(int i, int j, double rij[3], 
+    double bij[4], double fmi[3], double spi[4], double spj[4])
+{
+  double sjdotr;
+  double b1,b2,gigj;
+
+  gigj = spi[3] * spj[3];
+  sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
+
+  b1 = bij[1];
+  b2 = bij[2];
+
+  fmi[0] += gigj * (b2 * sjdotr *rij[0] - b1 * spj[0]);
+  fmi[1] += gigj * (b2 * sjdotr *rij[1] - b1 * spj[1]);
+  fmi[2] += gigj * (b2 * sjdotr *rij[2] - b1 * spj[2]);
+}
+
+/* ----------------------------------------------------------------------
+   compute the mechanical force due to the exchange interaction between atom i and atom j
+------------------------------------------------------------------------- */
+
+void PairSpinLong::compute_long_mech(int i, int j, double rij[3],
+    double bij[4], double fi[3], double spi[3], double spj[3])
+{
+  double sdots,sidotr,sjdotr,b2,b3;
+  double g1,g2,g1b2_g2b3,gigj;
+
+  gigj = spi[3] * spj[3];
+  sdots = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2];
+  sidotr = spi[0]*rij[0] + spi[1]*rij[1] + spi[2]*rij[2];
+  sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
+
+  b2 = bij[2];
+  b3 = bij[3];
+  g1 = sdots;
+  g2 = -sidotr*sjdotr;
+  g1b2_g2b3 = g1*b2 + g2*b3;
+
+  fi[0] += gigj * (rij[0] * g1b2_g2b3 + 
+      b2 * (sjdotr*spi[0] + sidotr*spj[0]));
+  fi[1] += gigj * (rij[1] * g1b2_g2b3 + 
+      b2 * (sjdotr*spi[1] + sidotr*spj[1]));
+  fi[2] += gigj * (rij[2] * g1b2_g2b3 + 
+      b2 * (sjdotr*spi[2] + sidotr*spj[2]));
+}
+
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairSpinLong::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairSpinLong::settings(int narg, char **arg)
+{
+  if (narg < 1 || narg > 2)
+    error->all(FLERR,"Incorrect args in pair_style command");
+
+  if (strcmp(update->unit_style,"metal") != 0)
+    error->all(FLERR,"Spin simulations require metal unit style");
+
+  cut_spin = force->numeric(FLERR,arg[0]);
+
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairSpinLong::coeff(int narg, char **arg)
+{
+  if (narg < 4 || narg > 5)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  // check if args correct
+
+  if (strcmp(arg[2],"long") != 0)
+    error->all(FLERR,"Incorrect args in pair_style command");
+  if (narg != 3) 
+    error->all(FLERR,"Incorrect args in pair_style command");
+  
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairSpinLong::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  
+  double cut = cut_spin;
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairSpinLong::init_style()
+{
+  if (!atom->sp_flag)
+    error->all(FLERR,"Pair spin requires atom/spin style");
+  
+  // need a full neighbor list
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  
+  // checking if nve/spin is a listed fix
+
+  int ifix = 0;
+  while (ifix < modify->nfix) {
+    if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
+    ifix++;
+  }
+  if (ifix == modify->nfix)
+    error->all(FLERR,"pair/spin style requires nve/spin");
+
+  // get the lattice_flag from nve/spin
+
+  for (int i = 0; i < modify->nfix; i++) {
+    if (strcmp(modify->fix[i]->style,"nve/spin") == 0) {
+      lockfixnvespin = (FixNVESpin *) modify->fix[i];
+      lattice_flag = lockfixnvespin->lattice_flag;
+    }
+  }
+
+  // insure use of KSpace long-range solver, set g_ewald
+
+  if (force->kspace == NULL)
+    error->all(FLERR,"Pair style requires a KSpace style");
+
+  g_ewald = force->kspace->g_ewald;
+
+  cut_spinsq = cut_spin * cut_spin;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairSpinLong::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairSpinLong::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairSpinLong::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_spin,sizeof(double),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairSpinLong::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&cut_spin,sizeof(double),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&cut_spin,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairSpinLong::extract(const char *str, int &dim)
+{
+  if (strcmp(str,"cut") == 0) {
+    dim = 0;
+    return (void *) &cut_spin;
+  } else if (strcmp(str,"cut_coul") == 0) {
+    dim = 0;
+    return (void *) &cut_spin;
+  } else if (strcmp(str,"ewald_order") == 0) {
+    ewald_order = 0;
+    ewald_order |= 1<<1;
+    ewald_order |= 1<<3;
+    dim = 0;
+    return (void *) &ewald_order;
+  } else if (strcmp(str,"ewald_mix") == 0) {
+    dim = 0;
+    return (void *) &mix_flag;
+  }
+  return NULL;
+}
diff --git a/src/SPIN/pair_spin_long.h b/src/SPIN/pair_spin_long.h
new file mode 100644
index 0000000000..867b771f74
--- /dev/null
+++ b/src/SPIN/pair_spin_long.h
@@ -0,0 +1,97 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(spin/long,PairSpinLong)
+
+#else
+
+#ifndef LMP_PAIR_SPIN_LONG_H
+#define LMP_PAIR_SPIN_LONG_H
+
+#include "pair_spin.h"
+
+namespace LAMMPS_NS {
+
+class PairSpinLong : public PairSpin {
+ public:
+  double cut_coul;
+  double **sigma;
+
+  PairSpinLong(class LAMMPS *);
+  ~PairSpinLong();
+  void settings(int, char **);
+  void coeff(int, char **);
+  double init_one(int, int);
+  void init_style();
+  void *extract(const char *, int &); 
+  
+  void compute(int, int);
+  void compute_single_pair(int, double *);
+
+  void compute_long(int, int, double *, double *, double *, 
+      double *, double *);
+  void compute_long_mech(int, int, double *, double *, double *, 
+      double *, double *);
+
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+
+ protected:
+  double hbar;	 		// reduced Planck's constant
+  double mub;			// Bohr's magneton
+  double mu_0;			// vacuum permeability
+  double mub2mu0;		// prefactor for mech force
+  double mub2mu0hbinv;		// prefactor for mag force
+  double cut_spin, cut_spinsq;
+
+  double g_ewald;
+  int ewald_order;
+
+  int lattice_flag;			// flag for mech force computation
+  class FixNVESpin *lockfixnvespin;	// ptr for setups
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args in pair_style command
+
+Self-explanatory.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair dipole/long requires atom attributes q, mu, torque
+
+The atom style defined does not have these attributes.
+
+E: Cannot (yet) use 'electron' units with dipoles
+
+This feature is not yet supported.
+
+E: Pair style requires a KSpace style
+
+No kspace style is defined.
+
+*/
diff --git a/src/kspace.cpp b/src/kspace.cpp
index fc8b12288b..da606bbf3d 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -268,7 +268,7 @@ void KSpace::ev_setup(int eflag, int vflag, int alloc)
    called initially, when particle count changes, when charges are changed
 ------------------------------------------------------------------------- */
 
-void KSpace::qsum_qsq()
+void KSpace::qsum_qsq(int warning_flag)
 {
   const double * const q = atom->q;
   const int nlocal = atom->nlocal;
@@ -285,7 +285,7 @@ void KSpace::qsum_qsq()
   MPI_Allreduce(&qsum_local,&qsum,1,MPI_DOUBLE,MPI_SUM,world);
   MPI_Allreduce(&qsqsum_local,&qsqsum,1,MPI_DOUBLE,MPI_SUM,world);
 
-  if ((qsqsum == 0.0) && (comm->me == 0) && warn_nocharge) {
+  if ((qsqsum == 0.0) && (comm->me == 0) && warn_nocharge && warning_flag) {
     error->warning(FLERR,"Using kspace solver on system with no charge");
     warn_nocharge = 0;
   }
diff --git a/src/kspace.h b/src/kspace.h
index 28c7bcef2a..55ace5aa71 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -108,7 +108,7 @@ class KSpace : protected Pointers {
 
   // public so can be called by commands that change charge
 
-  void qsum_qsq();
+  void qsum_qsq(int warning_flag = 1);
 
   // general child-class methods
 

From e1ab38439b9eae0ced06b796613f0e2b17f1fe1c Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 14 Aug 2018 17:09:44 -0600
Subject: [PATCH 002/760] Commit2 JT 081418 - converted pppm_dipole toward spin
 quantities - need to check if can handle ferrimagnets

---
 src/KSPACE/pppm_spin.cpp | 963 ++++++++++++++++++++-------------------
 src/KSPACE/pppm_spin.h   |  84 ++--
 2 files changed, 547 insertions(+), 500 deletions(-)

diff --git a/src/KSPACE/pppm_spin.cpp b/src/KSPACE/pppm_spin.cpp
index 32e91cc9b2..c51de8d023 100644
--- a/src/KSPACE/pppm_spin.cpp
+++ b/src/KSPACE/pppm_spin.cpp
@@ -13,6 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Stan Moore (SNL)
+   			Julien Tranchida (SNL)
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
@@ -20,7 +21,7 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cmath>
-#include "pppm_dipole.h"
+#include "pppm_spin.h"
 #include "atom.h"
 #include "comm.h"
 #include "gridcomm.h"
@@ -49,8 +50,8 @@ using namespace MathSpecial;
 #define SMALL 0.00001
 #define EPS_HOC 1.0e-7
 
-enum{REVERSE_MU};
-enum{FORWARD_MU,FORWARD_MU_PERATOM};
+enum{REVERSE_SP};
+enum{FORWARD_SP,FORWARD_SP_PERATOM};
 
 #ifdef FFT_SINGLE
 #define ZEROF 0.0f
@@ -62,34 +63,34 @@ enum{FORWARD_MU,FORWARD_MU_PERATOM};
 
 /* ---------------------------------------------------------------------- */
 
-PPPMDipole::PPPMDipole(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg),
-  densityx_brick_dipole(NULL), densityy_brick_dipole(NULL), 
-  densityz_brick_dipole(NULL), ux_brick_dipole(NULL), 
-  uy_brick_dipole(NULL), uz_brick_dipole(NULL), vdxx_brick_dipole(NULL), 
-  vdxy_brick_dipole(NULL), vdyy_brick_dipole(NULL), 
-  vdxz_brick_dipole(NULL), vdyz_brick_dipole(NULL), 
-  vdzz_brick_dipole(NULL), v0x_brick_dipole(NULL), v1x_brick_dipole(NULL), 
-  v2x_brick_dipole(NULL), v3x_brick_dipole(NULL), v4x_brick_dipole(NULL), 
-  v5x_brick_dipole(NULL), v0y_brick_dipole(NULL), v1y_brick_dipole(NULL), 
-  v2y_brick_dipole(NULL), v3y_brick_dipole(NULL), v4y_brick_dipole(NULL), 
-  v5y_brick_dipole(NULL), v0z_brick_dipole(NULL), v1z_brick_dipole(NULL), 
-  v2z_brick_dipole(NULL), v3z_brick_dipole(NULL), v4z_brick_dipole(NULL), 
-  v5z_brick_dipole(NULL), work3(NULL), work4(NULL), 
-  densityx_fft_dipole(NULL), densityy_fft_dipole(NULL), 
-  densityz_fft_dipole(NULL)
+PPPMSpin::PPPMSpin(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg),
+  densityx_brick_spin(NULL), densityy_brick_spin(NULL), 
+  densityz_brick_spin(NULL), ux_brick_spin(NULL), 
+  uy_brick_spin(NULL), uz_brick_spin(NULL), vdxx_brick_spin(NULL), 
+  vdxy_brick_spin(NULL), vdyy_brick_spin(NULL), 
+  vdxz_brick_spin(NULL), vdyz_brick_spin(NULL), 
+  vdzz_brick_spin(NULL), v0x_brick_spin(NULL), v1x_brick_spin(NULL), 
+  v2x_brick_spin(NULL), v3x_brick_spin(NULL), v4x_brick_spin(NULL), 
+  v5x_brick_spin(NULL), v0y_brick_spin(NULL), v1y_brick_spin(NULL), 
+  v2y_brick_spin(NULL), v3y_brick_spin(NULL), v4y_brick_spin(NULL), 
+  v5y_brick_spin(NULL), v0z_brick_spin(NULL), v1z_brick_spin(NULL), 
+  v2z_brick_spin(NULL), v3z_brick_spin(NULL), v4z_brick_spin(NULL), 
+  v5z_brick_spin(NULL), work3(NULL), work4(NULL), 
+  densityx_fft_spin(NULL), densityy_fft_spin(NULL), 
+  densityz_fft_spin(NULL)
 {
-  dipoleflag = 1;
+  spinflag = 1;
   group_group_enable = 0;
 
-  cg_dipole = NULL;
-  cg_peratom_dipole = NULL;
+  cg_spin = NULL;
+  cg_peratom_spin = NULL;
 }
 
 /* ----------------------------------------------------------------------
    free all memory
 ------------------------------------------------------------------------- */
 
-PPPMDipole::~PPPMDipole()
+PPPMSpin::~PPPMSpin()
 {
   if (copymode) return;
 
@@ -98,26 +99,29 @@ PPPMDipole::~PPPMDipole()
   fft1 = NULL;
   fft2 = NULL;
   remap = NULL;
-  cg_dipole = NULL;
+  cg_spin = NULL;
 }
 
 /* ----------------------------------------------------------------------
    called once before run
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::init()
+void PPPMSpin::init()
 {
   if (me == 0) {
-    if (screen) fprintf(screen,"PPPMDipole initialization ...\n");
-    if (logfile) fprintf(logfile,"PPPMDipole initialization ...\n");
+    if (screen) fprintf(screen,"PPPMSpin initialization ...\n");
+    if (logfile) fprintf(logfile,"PPPMSpin initialization ...\n");
   }
 
   // error check
 
-  dipoleflag = atom->mu?1:0;
-  qsum_qsq(0);
-  if (dipoleflag && q2)
-    error->all(FLERR,"Cannot (yet) uses charges with Kspace style PPPMDipole");
+  //spinflag = atom->mu?1:0;
+  spinflag = atom->sp?1:0;
+  // no charges here, charge neutrality 
+  //qsum_qsq(0);
+  // maybe change this test
+  if (spinflag && q2)
+    error->all(FLERR,"Cannot (yet) uses charges with Kspace style PPPMSpin");
 
   triclinic_check();
 
@@ -125,30 +129,30 @@ void PPPMDipole::init()
     error->all(FLERR,"Must redefine kspace_style after changing to triclinic box");
 
   if (domain->dimension == 2) error->all(FLERR,
-                                         "Cannot use PPPMDipole with 2d simulation");
+                                         "Cannot use PPPMSpin with 2d simulation");
   if (comm->style != 0)
-    error->universe_all(FLERR,"PPPMDipole can only currently be used with "
+    error->universe_all(FLERR,"PPPMSpin can only currently be used with "
                         "comm_style brick");
 
-  if (!atom->mu) error->all(FLERR,"Kspace style requires atom attribute mu");
+  if (!atom->sp) error->all(FLERR,"Kspace style requires atom attribute sp");
 
-  if (atom->mu && differentiation_flag == 1) error->all(FLERR,"Cannot (yet) use kspace_modify diff"
-       " ad with dipoles");
+  if (atom->sp && differentiation_flag == 1) error->all(FLERR,"Cannot (yet) use kspace_modify diff"
+       " ad with spins");
 
-  if (dipoleflag && strcmp(update->unit_style,"electron") == 0)
-    error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles");
+  if (spinflag && strcmp(update->unit_style,"metal") != 0)
+    error->all(FLERR,"'metal' units have to be used with spins");
 
   if (slabflag == 0 && domain->nonperiodic > 0)
-    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPMDipole");
+    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPMSpin");
   if (slabflag) {
     if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
         domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
-      error->all(FLERR,"Incorrect boundaries with slab PPPMDipole");
+      error->all(FLERR,"Incorrect boundaries with slab PPPMSpin");
   }
 
   if (order < 2 || order > MAXORDER) {
     char str[128];
-    sprintf(str,"PPPMDipole order cannot be < 2 or > than %d",MAXORDER);
+    sprintf(str,"PPPMSpin order cannot be < 2 or > than %d",MAXORDER);
     error->all(FLERR,str);
   }
 
@@ -156,7 +160,7 @@ void PPPMDipole::init()
 
   triclinic = domain->triclinic;
   if (triclinic)
-    error->all(FLERR,"Cannot yet use triclinic cells with PPPMDipole");
+    error->all(FLERR,"Cannot yet use triclinic cells with PPPMSpin");
 
   pair_check();
 
@@ -169,17 +173,26 @@ void PPPMDipole::init()
   // kspace TIP4P not yet supported
 
   if (tip4pflag)
-    error->all(FLERR,"Cannot yet use TIP4P with PPPMDipole");
+    error->all(FLERR,"Cannot yet use TIP4P with PPPMSpin");
 
   // compute qsum & qsqsum and warn if not charge-neutral
 
   scale = 1.0;
-  qqrd2e = force->qqrd2e;
-  musum_musq();
+  //qqrd2e = force->qqrd2e;
+  // need to define mag constants instead
+  hbar = force->hplanck/MY_2PI;         // eV/(rad.THz)
+  mub = 5.78901e-5;                     // in eV/T
+  mu_0 = 1.2566370614e-6;               // in T.m/A
+  mub2mu0 = mub * mub * mu_0;           // in eV
+  mub2mu0hbinv = mub2mu0 / hbar;        // in rad.THz
+  //musum_musq();
+  spsum_spsq();
   natoms_original = atom->natoms;
 
   // set accuracy (force units) from accuracy_relative or accuracy_absolute
 
+  // is two_charge_force still relevant for spin systems?
+
   if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
   else accuracy = accuracy_relative * two_charge_force;
 
@@ -201,7 +214,7 @@ void PPPMDipole::init()
 
   while (order >= minorder) {
     if (iteration && me == 0)
-      error->warning(FLERR,"Reducing PPPMDipole order b/c stencil extends "
+      error->warning(FLERR,"Reducing PPPMSpin order b/c stencil extends "
                      "beyond nearest neighbor processor");
 
     compute_gf_denom();
@@ -222,9 +235,9 @@ void PPPMDipole::init()
     iteration++;
   }
 
-  if (order < minorder) error->all(FLERR,"PPPMDipole order < minimum allowed order");
+  if (order < minorder) error->all(FLERR,"PPPMSpin order < minimum allowed order");
   if (!overlap_allowed && cgtmp->ghost_overlap())
-    error->all(FLERR,"PPPMDipole grid stencil extends "
+    error->all(FLERR,"PPPMSpin grid stencil extends "
                "beyond nearest neighbor processor");
   if (cgtmp) delete cgtmp;
 
@@ -234,7 +247,7 @@ void PPPMDipole::init()
 
   // calculate the final accuracy
 
-  double estimated_accuracy = final_accuracy_dipole();
+  double estimated_accuracy = final_accuracy_spin();
 
   // print stats
 
@@ -280,10 +293,10 @@ void PPPMDipole::init()
   // don't invoke allocate peratom(), will be allocated when needed
 
   allocate();
-  cg_dipole->ghost_notify();
-  cg_dipole->setup();
+  cg_spin->ghost_notify();
+  cg_spin->setup();
 
-  // pre-compute Green's function denomiator expansion
+  // pre-compute Green's function denominator expansion
   // pre-compute 1d charge distribution coefficients
 
   compute_gf_denom();
@@ -291,27 +304,27 @@ void PPPMDipole::init()
 }
 
 /* ----------------------------------------------------------------------
-   adjust PPPMDipole coeffs, called initially and whenever volume has changed
+   adjust PPPMSpin coeffs, called initially and whenever volume has changed
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::setup()
+void PPPMSpin::setup()
 {
   // perform some checks to avoid illegal boundaries with read_data
 
   if (slabflag == 0 && domain->nonperiodic > 0)
-    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPMDipole");
+    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPMSpin");
   if (slabflag) {
     if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
         domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
-      error->all(FLERR,"Incorrect boundaries with slab PPPMDipole");
+      error->all(FLERR,"Incorrect boundaries with slab PPPMSpin");
   }
 
   int i,j,k,n;
   double *prd;
 
   // volume-dependent factors
-  // adjust z dimension for 2d slab PPPMDipole
-  // z dimension for 3d PPPMDipole is zprd since slab_volfactor = 1.0
+  // adjust z dimension for 2d slab PPPMSpin
+  // z dimension for 3d PPPMSpin is zprd since slab_volfactor = 1.0
 
   prd = domain->prd;
   double xprd = prd[0];
@@ -379,7 +392,7 @@ void PPPMDipole::setup()
     }
   }
 
-  compute_gf_dipole();
+  compute_gf_spin();
 }
 
 /* ----------------------------------------------------------------------
@@ -387,7 +400,7 @@ void PPPMDipole::setup()
    called by fix balance b/c it changed sizes of processor sub-domains
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::setup_grid()
+void PPPMSpin::setup_grid()
 {
   // free all arrays previously allocated
 
@@ -404,11 +417,11 @@ void PPPMDipole::setup_grid()
 
   allocate();
 
-  cg_dipole->ghost_notify();
-  if (overlap_allowed == 0 && cg_dipole->ghost_overlap())
-    error->all(FLERR,"PPPMDipole grid stencil extends "
+  cg_spin->ghost_notify();
+  if (overlap_allowed == 0 && cg_spin->ghost_overlap())
+    error->all(FLERR,"PPPMSpin grid stencil extends "
                "beyond nearest neighbor processor");
-  cg_dipole->setup();
+  cg_spin->setup();
 
   // pre-compute Green's function denomiator expansion
   // pre-compute 1d charge distribution coefficients
@@ -422,10 +435,10 @@ void PPPMDipole::setup_grid()
 }
 
 /* ----------------------------------------------------------------------
-   compute the PPPMDipole long-range force, energy, virial
+   compute the PPPMSpin long-range force, energy, virial
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::compute(int eflag, int vflag)
+void PPPMSpin::compute(int eflag, int vflag)
 {
   int i,j;
 
@@ -438,20 +451,21 @@ void PPPMDipole::compute(int eflag, int vflag)
 
   if (evflag_atom && !peratom_allocate_flag) {
     allocate_peratom();
-    cg_peratom_dipole->ghost_notify();
-    cg_peratom_dipole->setup();
+    cg_peratom_spin->ghost_notify();
+    cg_peratom_spin->setup();
   }
 
   // if atom count has changed, update qsum and qsqsum
 
   if (atom->natoms != natoms_original) {
-    musum_musq();
+    //musum_musq();
+    spsum_spsq();
     natoms_original = atom->natoms;
   }
 
-  // return if there are no dipoles
+  // return if there are no spins
 
-  if (musqsum == 0.0) return;
+  if (spsqsum == 0.0) return;
 
   // convert atoms from box to lamda coords
 
@@ -462,51 +476,52 @@ void PPPMDipole::compute(int eflag, int vflag)
   if (atom->nmax > nmax) {
     memory->destroy(part2grid);
     nmax = atom->nmax;
-    memory->create(part2grid,nmax,3,"pppm_dipole:part2grid");
+    memory->create(part2grid,nmax,3,"pppm_spin:part2grid");
   }
 
   // find grid points for all my particles
-  // map my particle charge onto my local 3d density grid
+  // map my particle charge onto my local 3d on-grid density
 
   particle_map();
-  make_rho_dipole();
+  make_rho_spin();
 
   // all procs communicate density values from their ghost cells
   //   to fully sum contribution in their 3d bricks
   // remap from 3d decomposition to FFT decomposition
 
-  cg_dipole->reverse_comm(this,REVERSE_MU);
-  brick2fft_dipole();
+  cg_spin->reverse_comm(this,REVERSE_SP);
+  brick2fft_spin();
 
   // compute potential gradient on my FFT grid and
   //   portion of e_long on this proc's FFT grid
   // return gradients (electric fields) in 3d brick decomposition
   // also performs per-atom calculations via poisson_peratom()
 
-  poisson_ik_dipole();
+  poisson_ik_spin();
 
   // all procs communicate E-field values
   // to fill ghost cells surrounding their 3d bricks
 
-  cg_dipole->forward_comm(this,FORWARD_MU);
+  cg_spin->forward_comm(this,FORWARD_SP);
 
   // extra per-atom energy/virial communication
 
   if (evflag_atom) {
-    cg_peratom_dipole->forward_comm(this,FORWARD_MU_PERATOM);
+    cg_peratom_spin->forward_comm(this,FORWARD_SP_PERATOM);
   }
 
   // calculate the force on my particles
 
-  fieldforce_ik_dipole();
+  fieldforce_ik_spin();
 
   // extra per-atom energy/virial communication
 
-  if (evflag_atom) fieldforce_peratom_dipole();
+  if (evflag_atom) fieldforce_peratom_spin();
 
   // sum global energy across procs and add in volume-dependent term
 
-  const double qscale = qqrd2e * scale;
+  //const double qscale = qqrd2e * scale;
+  const double spscale = mub2mu0 * scale;
   const double g3 = g_ewald*g_ewald*g_ewald;
 
   if (eflag_global) {
@@ -515,7 +530,7 @@ void PPPMDipole::compute(int eflag, int vflag)
     energy = energy_all;
 
     energy *= 0.5*volume;
-    energy -= musqsum*2.0*g3/3.0/MY_PIS;
+    energy -= spsqsum*2.0*g3/3.0/MY_PIS;
     energy *= qscale;
   }
 
@@ -531,16 +546,19 @@ void PPPMDipole::compute(int eflag, int vflag)
   // energy includes self-energy correction
 
   if (evflag_atom) {
-    double *q = atom->q;
-    double **mu = atom->mu;
+    //double *q = atom->q;
+    //double **mu = atom->mu;
+    double **sp = atom->sp;
     int nlocal = atom->nlocal;
     int ntotal = nlocal;
 
     if (eflag_atom) {
       for (i = 0; i < nlocal; i++) {
         eatom[i] *= 0.5;
-        eatom[i] -= (mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2])*2.0*g3/3.0/MY_PIS;
-        eatom[i] *= qscale;
+        //eatom[i] -= (mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2])*2.0*g3/3.0/MY_PIS;
+        eatom[i] -= (sp[i][0]*sp[i][0] + sp[i][1]*sp[i][1] + sp[i][2]*sp[i][2])*2.0*g3/3.0/MY_PIS;
+        //eatom[i] *= qscale;
+        eatom[i] *= spscale;
       }
     }
 
@@ -559,59 +577,59 @@ void PPPMDipole::compute(int eflag, int vflag)
    allocate memory that depends on # of K-vectors and order
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::allocate()
+void PPPMSpin::allocate()
 {
-  memory->create3d_offset(densityx_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:densityx_brick_dipole");
-  memory->create3d_offset(densityy_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:densityy_brick_dipole");
-  memory->create3d_offset(densityz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:densityz_brick_dipole");
+  memory->create3d_offset(densityx_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:densityx_brick_spin");
+  memory->create3d_offset(densityy_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:densityy_brick_spin");
+  memory->create3d_offset(densityz_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:densityz_brick_spin");
 
-  memory->create(densityx_fft_dipole,nfft_both,"pppm_dipole:densityy_fft_dipole");
-  memory->create(densityy_fft_dipole,nfft_both,"pppm_dipole:densityy_fft_dipole");
-  memory->create(densityz_fft_dipole,nfft_both,"pppm_dipole:densityz_fft_dipole");
+  memory->create(densityx_fft_spin,nfft_both,"pppm_spin:densityy_fft_spin");
+  memory->create(densityy_fft_spin,nfft_both,"pppm_spin:densityy_fft_spin");
+  memory->create(densityz_fft_spin,nfft_both,"pppm_spin:densityz_fft_spin");
 
-  memory->create(greensfn,nfft_both,"pppm_dipole:greensfn");
-  memory->create(work1,2*nfft_both,"pppm_dipole:work1");
-  memory->create(work2,2*nfft_both,"pppm_dipole:work2");
-  memory->create(work3,2*nfft_both,"pppm_dipole:work3");
-  memory->create(work4,2*nfft_both,"pppm_dipole:work4");
-  memory->create(vg,nfft_both,6,"pppm_dipole:vg");
+  memory->create(greensfn,nfft_both,"pppm_spin:greensfn");
+  memory->create(work1,2*nfft_both,"pppm_spin:work1");
+  memory->create(work2,2*nfft_both,"pppm_spin:work2");
+  memory->create(work3,2*nfft_both,"pppm_spin:work3");
+  memory->create(work4,2*nfft_both,"pppm_spin:work4");
+  memory->create(vg,nfft_both,6,"pppm_spin:vg");
 
-  memory->create1d_offset(fkx,nxlo_fft,nxhi_fft,"pppm_dipole:fkx");
-  memory->create1d_offset(fky,nylo_fft,nyhi_fft,"pppm_dipole:fky");
-  memory->create1d_offset(fkz,nzlo_fft,nzhi_fft,"pppm_dipole:fkz");
+  memory->create1d_offset(fkx,nxlo_fft,nxhi_fft,"pppm_spin:fkx");
+  memory->create1d_offset(fky,nylo_fft,nyhi_fft,"pppm_spin:fky");
+  memory->create1d_offset(fkz,nzlo_fft,nzhi_fft,"pppm_spin:fkz");
 
-  memory->create3d_offset(ux_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:ux_brick_dipole");
-  memory->create3d_offset(uy_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:uy_brick_dipole");
-  memory->create3d_offset(uz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:uz_brick_dipole");
+  memory->create3d_offset(ux_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:ux_brick_spin");
+  memory->create3d_offset(uy_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:uy_brick_spin");
+  memory->create3d_offset(uz_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:uz_brick_spin");
 
-  memory->create3d_offset(vdxx_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:vdxx_brick_dipole");
-  memory->create3d_offset(vdxy_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:vdxy_brick_dipole");
-  memory->create3d_offset(vdyy_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:vdyy_brick_dipole");
-  memory->create3d_offset(vdxz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:vdxz_brick_dipole");
-  memory->create3d_offset(vdyz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:vdyz_brick_dipole");
-  memory->create3d_offset(vdzz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:vdzz_brick_dipole");
+  memory->create3d_offset(vdxx_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:vdxx_brick_spin");
+  memory->create3d_offset(vdxy_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:vdxy_brick_spin");
+  memory->create3d_offset(vdyy_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:vdyy_brick_spin");
+  memory->create3d_offset(vdxz_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:vdxz_brick_spin");
+  memory->create3d_offset(vdyz_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:vdyz_brick_spin");
+  memory->create3d_offset(vdzz_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:vdzz_brick_spin");
 
   // summation coeffs
 
   order_allocated = order;
-  memory->create(gf_b,order,"pppm_dipole:gf_b");
-  memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm_dipole:rho1d");
-  memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm_dipole:drho1d");
-  memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm_dipole:rho_coeff");
+  memory->create(gf_b,order,"pppm_spin:gf_b");
+  memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm_spin:rho1d");
+  memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm_spin:drho1d");
+  memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm_spin:rho_coeff");
   memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2,
-                          "pppm_dipole:drho_coeff");
+                          "pppm_spin:drho_coeff");
 
   // create 2 FFTs and a Remap
   // 1st FFT keeps data in FFT decompostion
@@ -639,7 +657,7 @@ void PPPMDipole::allocate()
 
   int (*procneigh)[2] = comm->procneigh;
 
-  cg_dipole = new GridComm(lmp,world,9,3,
+  cg_spin = new GridComm(lmp,world,9,3,
                            nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
                            nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
                            procneigh[0][0],procneigh[0][1],procneigh[1][0],
@@ -650,26 +668,26 @@ void PPPMDipole::allocate()
    deallocate memory that depends on # of K-vectors and order
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::deallocate()
+void PPPMSpin::deallocate()
 {
-  memory->destroy3d_offset(densityx_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(densityy_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(densityz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(densityx_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(densityy_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(densityz_brick_spin,nzlo_out,nylo_out,nxlo_out);
 
-  memory->destroy3d_offset(ux_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(uy_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(uz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(ux_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(uy_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(uz_brick_spin,nzlo_out,nylo_out,nxlo_out);
 
-  memory->destroy3d_offset(vdxx_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(vdxy_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(vdyy_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(vdxz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(vdyz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(vdzz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdxx_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdxy_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdyy_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdxz_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdyz_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdzz_brick_spin,nzlo_out,nylo_out,nxlo_out);
 
-  memory->destroy(densityx_fft_dipole);
-  memory->destroy(densityy_fft_dipole);
-  memory->destroy(densityz_fft_dipole);
+  memory->destroy(densityx_fft_spin);
+  memory->destroy(densityy_fft_spin);
+  memory->destroy(densityz_fft_spin);
 
   memory->destroy(greensfn);
   memory->destroy(work1);
@@ -691,61 +709,61 @@ void PPPMDipole::deallocate()
   delete fft1;
   delete fft2;
   delete remap;
-  delete cg_dipole;
+  delete cg_spin;
 }
 
 /* ----------------------------------------------------------------------
    allocate per-atom memory that depends on # of K-vectors and order
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::allocate_peratom()
+void PPPMSpin::allocate_peratom()
 {
   peratom_allocate_flag = 1;
 
-  memory->create3d_offset(v0x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v0x_brick_dipole");
-  memory->create3d_offset(v1x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v1x_brick_dipole");
-  memory->create3d_offset(v2x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v2x_brick_dipole");
-  memory->create3d_offset(v3x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v3x_brick_dipole");
-  memory->create3d_offset(v4x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v4x_brick_dipole");
-  memory->create3d_offset(v5x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v5x_brick_dipole");
+  memory->create3d_offset(v0x_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v0x_brick_spin");
+  memory->create3d_offset(v1x_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v1x_brick_spin");
+  memory->create3d_offset(v2x_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v2x_brick_spin");
+  memory->create3d_offset(v3x_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v3x_brick_spin");
+  memory->create3d_offset(v4x_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v4x_brick_spin");
+  memory->create3d_offset(v5x_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v5x_brick_spin");
 
-  memory->create3d_offset(v0y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v0y_brick_dipole");
-  memory->create3d_offset(v1y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v1y_brick_dipole");
-  memory->create3d_offset(v2y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v2y_brick_dipole");
-  memory->create3d_offset(v3y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v3y_brick_dipole");
-  memory->create3d_offset(v4y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v4y_brick_dipole");
-  memory->create3d_offset(v5y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v5y_brick_dipole");
+  memory->create3d_offset(v0y_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v0y_brick_spin");
+  memory->create3d_offset(v1y_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v1y_brick_spin");
+  memory->create3d_offset(v2y_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v2y_brick_spin");
+  memory->create3d_offset(v3y_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v3y_brick_spin");
+  memory->create3d_offset(v4y_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v4y_brick_spin");
+  memory->create3d_offset(v5y_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v5y_brick_spin");
 
-  memory->create3d_offset(v0z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v0z_brick_dipole");
-  memory->create3d_offset(v1z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v1z_brick_dipole");
-  memory->create3d_offset(v2z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v2z_brick_dipole");
-  memory->create3d_offset(v3z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v3z_brick_dipole");
-  memory->create3d_offset(v4z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v4z_brick_dipole");
-  memory->create3d_offset(v5z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_dipole:v5z_brick_dipole");
+  memory->create3d_offset(v0z_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v0z_brick_spin");
+  memory->create3d_offset(v1z_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v1z_brick_spin");
+  memory->create3d_offset(v2z_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v2z_brick_spin");
+  memory->create3d_offset(v3z_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v3z_brick_spin");
+  memory->create3d_offset(v4z_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v4z_brick_spin");
+  memory->create3d_offset(v5z_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_spin:v5z_brick_spin");
 
   // create ghost grid object for rho and electric field communication
 
   int (*procneigh)[2] = comm->procneigh;
 
-  cg_peratom_dipole =
+  cg_peratom_spin =
     new GridComm(lmp,world,18,1,
                  nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
                  nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
@@ -757,44 +775,44 @@ void PPPMDipole::allocate_peratom()
    deallocate per-atom memory that depends on # of K-vectors and order
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::deallocate_peratom()
+void PPPMSpin::deallocate_peratom()
 {
   peratom_allocate_flag = 0;
 
-  memory->destroy3d_offset(v0x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v1x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v2x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v3x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v4x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v5x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v0x_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v1x_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v2x_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v3x_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v4x_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v5x_brick_spin,nzlo_out,nylo_out,nxlo_out);
 
-  memory->destroy3d_offset(v0y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v1y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v2y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v3y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v4y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v5y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v0y_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v1y_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v2y_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v3y_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v4y_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v5y_brick_spin,nzlo_out,nylo_out,nxlo_out);
 
-  memory->destroy3d_offset(v0z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v1z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v2z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v3z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v4z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v5z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v0z_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v1z_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v2z_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v3z_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v4z_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v5z_brick_spin,nzlo_out,nylo_out,nxlo_out);
 
-  delete cg_peratom_dipole;
+  delete cg_peratom_spin;
 }
 
 /* ----------------------------------------------------------------------
-   set global size of PPPMDipole grid = nx,ny,nz_pppm
+   set global size of PPPMSpin grid = nx,ny,nz_pppm
    used for charge accumulation, FFTs, and electric field interpolation
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::set_grid_global()
+void PPPMSpin::set_grid_global()
 {
   // use xprd,yprd,zprd
-  // adjust z dimension for 2d slab PPPMDipole
-  // 3d PPPMDipole just uses zprd since slab_volfactor = 1.0
+  // adjust z dimension for 2d slab PPPMSpin
+  // 3d PPPMSpin just uses zprd since slab_volfactor = 1.0
 
   double xprd = domain->xprd;
   double yprd = domain->yprd;
@@ -812,14 +830,14 @@ void PPPMDipole::set_grid_global()
   if (!gewaldflag) {
     if (accuracy <= 0.0)
       error->all(FLERR,"KSpace accuracy must be > 0");
-    if (mu2 == 0.0)
-     error->all(FLERR,"Must use kspace_modify gewald for systems with no dipoles");
+    if (sp2 == 0.0)
+     error->all(FLERR,"Must use kspace_modify gewald for systems with no spins");
     g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
     //Try Newton Solver
     double g_ewald_new =
-      find_gewald_dipole(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2);
+      find_gewald_spin(g_ewald,cutoff,natoms,xprd*yprd*zprd,sp2);
     if (g_ewald_new > 0.0) g_ewald = g_ewald_new;
-    else error->warning(FLERR,"PPPMDipole dipole Newton solver failed, "
+    else error->warning(FLERR,"PPPMSpin spin Newton solver failed, "
                         "using old method to estimate g_ewald");
   }
 
@@ -859,7 +877,7 @@ void PPPMDipole::set_grid_global()
       nzlo_fft = me_z*nz_pppm/npez_fft;
       nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
 
-      double df_kspace = compute_df_kspace_dipole();
+      double df_kspace = compute_df_kspace_spin();
 
       count++;
 
@@ -884,31 +902,32 @@ void PPPMDipole::set_grid_global()
   h_z = zprd_slab/nz_pppm;
 
   if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET)
-    error->all(FLERR,"PPPMDipole grid is too large");
+    error->all(FLERR,"PPPMSpin grid is too large");
 }
 
 
 /* ----------------------------------------------------------------------
-   compute estimated kspace force error for dipoles
+   compute estimated kspace force error for spins
 ------------------------------------------------------------------------- */
 
-double PPPMDipole::compute_df_kspace_dipole()
+double PPPMSpin::compute_df_kspace_spin()
 {
   double xprd = domain->xprd;
   double yprd = domain->yprd;
   double zprd = domain->zprd;
   double zprd_slab = zprd*slab_volfactor;
   bigint natoms = atom->natoms;
-  double qopt = compute_qopt_dipole();
-  double df_kspace = sqrt(qopt/natoms)*mu2/(3.0*xprd*yprd*zprd_slab);
+  double qopt = compute_qopt_spin();
+  //double df_kspace = sqrt(qopt/natoms)*mu2/(3.0*xprd*yprd*zprd_slab);
+  double df_kspace = sqrt(qopt/natoms)*sp2/(3.0*xprd*yprd*zprd_slab);
   return df_kspace;
 }
 
 /* ----------------------------------------------------------------------
-   compute qopt for dipoles with ik differentiation
+   compute qopt for spins with ik differentiation
 ------------------------------------------------------------------------- */
 
-double PPPMDipole::compute_qopt_dipole()
+double PPPMSpin::compute_qopt_spin()
 {
   double qopt = 0.0;
   const double * const prd = domain->prd;
@@ -979,7 +998,7 @@ double PPPMDipole::compute_qopt_dipole()
 
                 dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
                 dot2 = qx*qx + qy*qy + qz*qz;
-                //dot1 = dot1*dot1*dot1; // power of 3 for dipole forces
+                //dot1 = dot1*dot1*dot1; // power of 3 for spin forces
                 //dot2 = dot2*dot2*dot2;
                 u1 = sx*sy*sz;
                 const double w2 = wx*wy*wz;
@@ -1004,7 +1023,7 @@ double PPPMDipole::compute_qopt_dipole()
    pre-compute modified (Hockney-Eastwood) Coulomb Green's function
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::compute_gf_dipole()
+void PPPMSpin::compute_gf_spin()
 {
   const double * const prd = domain->prd;
 
@@ -1097,7 +1116,7 @@ void PPPMDipole::compute_gf_dipole()
    calculate f(x) for use in Newton-Raphson solver
 ------------------------------------------------------------------------- */
 
-double PPPMDipole::newton_raphson_f()
+double PPPMSpin::newton_raphson_f()
 {
   double xprd = domain->xprd;
   double yprd = domain->yprd;
@@ -1112,19 +1131,21 @@ double PPPMDipole::newton_raphson_f()
   double rg6 = rg4*rg2;
   double Cc = 4.0*rg4 + 6.0*rg2 + 3.0;
   double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0;
-  df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
+  //df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
+  //    sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * exp(-rg2));
+  df_rspace = (sp2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
       sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * exp(-rg2));
-  df_kspace = compute_df_kspace_dipole();
+  df_kspace = compute_df_kspace_spin();
 
   return df_rspace - df_kspace;
 }
 
 /* ----------------------------------------------------------------------
-   find g_ewald parameter for dipoles based on desired accuracy
+   find g_ewald parameter for spins based on desired accuracy
    using a Newton-Raphson solver
 ------------------------------------------------------------------------- */
 
-double PPPMDipole::find_gewald_dipole(double x, double Rc,
+double PPPMSpin::find_gewald_spin(double x, double Rc,
                               bigint natoms, double vol, double b2)
 {
   double dx,tol;
@@ -1136,7 +1157,7 @@ double PPPMDipole::find_gewald_dipole(double x, double Rc,
   //Begin algorithm
 
   for (int i = 0; i < maxit; i++) {
-    dx = newton_raphson_f_dipole(x,Rc,natoms,vol,b2) / derivf_dipole(x,Rc,natoms,vol,b2);
+    dx = newton_raphson_f_spin(x,Rc,natoms,vol,b2) / derivf_spin(x,Rc,natoms,vol,b2);
     x = x - dx; //Update x
     if (fabs(dx) < tol) return x;
     if (x < 0 || x != x) // solver failed
@@ -1146,10 +1167,10 @@ double PPPMDipole::find_gewald_dipole(double x, double Rc,
 }
 
 /* ----------------------------------------------------------------------
-   calculate f(x) objective function for dipoles
+   calculate f(x) objective function for spins
  ------------------------------------------------------------------------- */
 
-double PPPMDipole::newton_raphson_f_dipole(double x, double Rc, bigint
+double PPPMSpin::newton_raphson_f_spin(double x, double Rc, bigint
 natoms, double vol, double b2)
 {
   double a = Rc*x;
@@ -1166,21 +1187,21 @@ natoms, double vol, double b2)
 }
 
 /* ----------------------------------------------------------------------
-   calculate numerical derivative f'(x) of objective function for dipoles
+   calculate numerical derivative f'(x) of objective function for spins
  ------------------------------------------------------------------------- */
 
-double PPPMDipole::derivf_dipole(double x, double Rc,
+double PPPMSpin::derivf_spin(double x, double Rc,
                          bigint natoms, double vol, double b2)
 {
   double h = 0.000001;  //Derivative step-size
-  return (newton_raphson_f_dipole(x + h,Rc,natoms,vol,b2) - newton_raphson_f_dipole(x,Rc,natoms,vol,b2)) / h;
+  return (newton_raphson_f_spin(x + h,Rc,natoms,vol,b2) - newton_raphson_f_spin(x,Rc,natoms,vol,b2)) / h;
 }
 
 /* ----------------------------------------------------------------------
    calculate the final estimate of the accuracy
 ------------------------------------------------------------------------- */
 
-double PPPMDipole::final_accuracy_dipole()
+double PPPMSpin::final_accuracy_spin()
 {
   double xprd = domain->xprd;
   double yprd = domain->yprd;
@@ -1189,7 +1210,7 @@ double PPPMDipole::final_accuracy_dipole()
   bigint natoms = atom->natoms;
   if (natoms == 0) natoms = 1; // avoid division by zero
 
-  double df_kspace = compute_df_kspace_dipole();
+  double df_kspace = compute_df_kspace_spin();
 
   double a = cutoff*g_ewald;
   double rg2 = a*a;
@@ -1197,7 +1218,10 @@ double PPPMDipole::final_accuracy_dipole()
   double rg6 = rg4*rg2;
   double Cc = 4.0*rg4 + 6.0*rg2 + 3.0;
   double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0;
-  double df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
+  //double df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
+  //  sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) *
+  //  exp(-rg2));
+  double df_rspace = (sp2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
     sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) *
     exp(-rg2));
 
@@ -1210,10 +1234,10 @@ double PPPMDipole::final_accuracy_dipole()
    pre-compute Green's function denominator expansion coeffs, Gamma(2n)
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::compute_gf_denom()
+void PPPMSpin::compute_gf_denom()
 {
   if (gf_b) memory->destroy(gf_b);
-  memory->create(gf_b,order,"pppm_dipole:gf_b");
+  memory->create(gf_b,order,"pppm_spin:gf_b");
 
   int k,l,m;
 
@@ -1239,7 +1263,7 @@ void PPPMDipole::compute_gf_denom()
    in global grid
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::make_rho_dipole()
+void PPPMSpin::make_rho_spin()
 {
   int l,m,n,nx,ny,nz,mx,my,mz;
   FFT_SCALAR dx,dy,dz;
@@ -1249,11 +1273,11 @@ void PPPMDipole::make_rho_dipole()
 
   // clear 3d density array
 
-  memset(&(densityx_brick_dipole[nzlo_out][nylo_out][nxlo_out]),0,
+  memset(&(densityx_brick_spin[nzlo_out][nylo_out][nxlo_out]),0,
          ngrid*sizeof(FFT_SCALAR));
-  memset(&(densityy_brick_dipole[nzlo_out][nylo_out][nxlo_out]),0,
+  memset(&(densityy_brick_spin[nzlo_out][nylo_out][nxlo_out]),0,
          ngrid*sizeof(FFT_SCALAR));
-  memset(&(densityz_brick_dipole[nzlo_out][nylo_out][nxlo_out]),0,
+  memset(&(densityz_brick_spin[nzlo_out][nylo_out][nxlo_out]),0,
          ngrid*sizeof(FFT_SCALAR));
 
   // loop over my charges, add their contribution to nearby grid points
@@ -1261,7 +1285,8 @@ void PPPMDipole::make_rho_dipole()
   // (dx,dy,dz) = distance to "lower left" grid pt
   // (mx,my,mz) = global coords of moving stencil pt
 
-  double **mu = atom->mu;
+  //double **mu = atom->mu;
+  double **sp = atom->sp;
   double **x = atom->x;
   int nlocal = atom->nlocal;
 
@@ -1276,9 +1301,9 @@ void PPPMDipole::make_rho_dipole()
 
     compute_rho1d(dx,dy,dz);
 
-    z0 = delvolinv * mu[i][0];
-    z1 = delvolinv * mu[i][1];
-    z2 = delvolinv * mu[i][2];
+    z0 = delvolinv * sp[i][0];
+    z1 = delvolinv * sp[i][1];
+    z2 = delvolinv * sp[i][2];
     for (n = nlower; n <= nupper; n++) {
       mz = n+nz;
       y0 = z0*rho1d[2][n];
@@ -1291,9 +1316,9 @@ void PPPMDipole::make_rho_dipole()
         x2 = y2*rho1d[1][m];
         for (l = nlower; l <= nupper; l++) {
           mx = l+nx;
-          densityx_brick_dipole[mz][my][mx] += x0*rho1d[0][l];
-          densityy_brick_dipole[mz][my][mx] += x1*rho1d[0][l];
-          densityz_brick_dipole[mz][my][mx] += x2*rho1d[0][l];
+          densityx_brick_spin[mz][my][mx] += x0*rho1d[0][l];
+          densityy_brick_spin[mz][my][mx] += x1*rho1d[0][l];
+          densityz_brick_spin[mz][my][mx] += x2*rho1d[0][l];
         }
       }
     }
@@ -1304,7 +1329,7 @@ void PPPMDipole::make_rho_dipole()
    remap density from 3d brick decomposition to FFT decomposition
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::brick2fft_dipole()
+void PPPMSpin::brick2fft_spin()
 {
   int n,ix,iy,iz;
 
@@ -1316,36 +1341,36 @@ void PPPMDipole::brick2fft_dipole()
   for (iz = nzlo_in; iz <= nzhi_in; iz++)
     for (iy = nylo_in; iy <= nyhi_in; iy++)
       for (ix = nxlo_in; ix <= nxhi_in; ix++) {
-        densityx_fft_dipole[n] = densityx_brick_dipole[iz][iy][ix];
-        densityy_fft_dipole[n] = densityy_brick_dipole[iz][iy][ix];
-        densityz_fft_dipole[n] = densityz_brick_dipole[iz][iy][ix];
+        densityx_fft_spin[n] = densityx_brick_spin[iz][iy][ix];
+        densityy_fft_spin[n] = densityy_brick_spin[iz][iy][ix];
+        densityz_fft_spin[n] = densityz_brick_spin[iz][iy][ix];
         n++;
       }
 
-  remap->perform(densityx_fft_dipole,densityx_fft_dipole,work1);
-  remap->perform(densityy_fft_dipole,densityy_fft_dipole,work1);
-  remap->perform(densityz_fft_dipole,densityz_fft_dipole,work1);
+  remap->perform(densityx_fft_spin,densityx_fft_spin,work1);
+  remap->perform(densityy_fft_spin,densityy_fft_spin,work1);
+  remap->perform(densityz_fft_spin,densityz_fft_spin,work1);
 }
 
 /* ----------------------------------------------------------------------
    FFT-based Poisson solver for ik
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::poisson_ik_dipole()
+void PPPMSpin::poisson_ik_spin()
 {
   int i,j,k,n,ii;
   double eng;
   double wreal,wimg;
 
-  // transform dipole density (r -> k)
+  // transform spin density (r -> k)
 
   n = 0;
   for (i = 0; i < nfft; i++) {
-    work1[n] = densityx_fft_dipole[i];
+    work1[n] = densityx_fft_spin[i];
     work1[n+1] = ZEROF;
-    work2[n] = densityy_fft_dipole[i];
+    work2[n] = densityy_fft_spin[i];
     work2[n+1] = ZEROF;
-    work3[n] = densityz_fft_dipole[i];
+    work3[n] = densityz_fft_spin[i];
     work3[n+1] = ZEROF;
     n += 2;
   }
@@ -1412,7 +1437,7 @@ void PPPMDipole::poisson_ik_dipole()
 
   // extra FFTs for per-atom energy/virial
 
-  if (vflag_atom) poisson_peratom_dipole();
+  if (vflag_atom) poisson_peratom_spin();
 
   // compute electric potential
   // FFT leaves data in 3d brick decomposition
@@ -1434,7 +1459,7 @@ void PPPMDipole::poisson_ik_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        ux_brick_dipole[k][j][i] = work4[n];
+        ux_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1455,7 +1480,7 @@ void PPPMDipole::poisson_ik_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        uy_brick_dipole[k][j][i] = work4[n];
+        uy_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1476,7 +1501,7 @@ void PPPMDipole::poisson_ik_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        uz_brick_dipole[k][j][i] = work4[n];
+        uz_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1497,7 +1522,7 @@ void PPPMDipole::poisson_ik_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdxx_brick_dipole[k][j][i] = work4[n];
+        vdxx_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1518,7 +1543,7 @@ void PPPMDipole::poisson_ik_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdyy_brick_dipole[k][j][i] = work4[n];
+        vdyy_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1539,7 +1564,7 @@ void PPPMDipole::poisson_ik_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdzz_brick_dipole[k][j][i] = work4[n];
+        vdzz_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1560,7 +1585,7 @@ void PPPMDipole::poisson_ik_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdxy_brick_dipole[k][j][i] = work4[n];
+        vdxy_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1581,7 +1606,7 @@ void PPPMDipole::poisson_ik_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdxz_brick_dipole[k][j][i] = work4[n];
+        vdxz_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1602,7 +1627,7 @@ void PPPMDipole::poisson_ik_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdyz_brick_dipole[k][j][i] = work4[n];
+        vdyz_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 }
@@ -1611,7 +1636,7 @@ void PPPMDipole::poisson_ik_dipole()
    FFT-based Poisson solver for per-atom energy/virial
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::poisson_peratom_dipole()
+void PPPMSpin::poisson_peratom_spin()
 {
   int i,ii,j,k,n;
 
@@ -1638,7 +1663,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v0x_brick_dipole[k][j][i] = work4[n];
+        v0x_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1661,7 +1686,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v0y_brick_dipole[k][j][i] = work4[n];
+        v0y_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1684,7 +1709,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v0z_brick_dipole[k][j][i] = work4[n];
+        v0z_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1707,7 +1732,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v1x_brick_dipole[k][j][i] = work4[n];
+        v1x_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1730,7 +1755,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v1y_brick_dipole[k][j][i] = work4[n];
+        v1y_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1753,7 +1778,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v1z_brick_dipole[k][j][i] = work4[n];
+        v1z_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1776,7 +1801,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v2x_brick_dipole[k][j][i] = work4[n];
+        v2x_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1799,7 +1824,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v2y_brick_dipole[k][j][i] = work4[n];
+        v2y_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1822,7 +1847,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v2z_brick_dipole[k][j][i] = work4[n];
+        v2z_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1845,7 +1870,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v3x_brick_dipole[k][j][i] = work4[n];
+        v3x_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1868,7 +1893,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v3y_brick_dipole[k][j][i] = work4[n];
+        v3y_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1891,7 +1916,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v3z_brick_dipole[k][j][i] = work4[n];
+        v3z_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1914,7 +1939,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v4x_brick_dipole[k][j][i] = work4[n];
+        v4x_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1937,7 +1962,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v4y_brick_dipole[k][j][i] = work4[n];
+        v4y_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1960,7 +1985,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v4z_brick_dipole[k][j][i] = work4[n];
+        v4z_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1983,7 +2008,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v5x_brick_dipole[k][j][i] = work4[n];
+        v5x_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -2006,7 +2031,7 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v5y_brick_dipole[k][j][i] = work4[n];
+        v5y_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -2029,16 +2054,16 @@ void PPPMDipole::poisson_peratom_dipole()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v5z_brick_dipole[k][j][i] = work4[n];
+        v5z_brick_spin[k][j][i] = work4[n];
         n += 2;
       }
 }
 
 /* ----------------------------------------------------------------------
-   interpolate from grid to get electric field & force on my particles for ik
+   interpolate from grid to get magnetic field & force on my particles for ik
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::fieldforce_ik_dipole()
+void PPPMSpin::fieldforce_ik_spin()
 {
   int i,l,m,n,nx,ny,nz,mx,my,mz;
   FFT_SCALAR dx,dy,dz;
@@ -2052,9 +2077,11 @@ void PPPMDipole::fieldforce_ik_dipole()
   // (mx,my,mz) = global coords of moving stencil pt
 
 
-  double **mu = atom->mu;
+  //double **mu = atom->mu;
+  double **sp = atom->sp;
   double **x = atom->x;
   double **f = atom->f;
+  double **fm = atom->fm;
   double **t = atom->torque;
 
   int nlocal = atom->nlocal;
@@ -2080,29 +2107,37 @@ void PPPMDipole::fieldforce_ik_dipole()
         for (l = nlower; l <= nupper; l++) {
           mx = l+nx;
           x0 = y0*rho1d[0][l];
-          ex -= x0*ux_brick_dipole[mz][my][mx];
-          ey -= x0*uy_brick_dipole[mz][my][mx];
-          ez -= x0*uz_brick_dipole[mz][my][mx];
-          vxx -= x0*vdxx_brick_dipole[mz][my][mx];
-          vyy -= x0*vdyy_brick_dipole[mz][my][mx];
-          vzz -= x0*vdzz_brick_dipole[mz][my][mx];
-          vxy -= x0*vdxy_brick_dipole[mz][my][mx];
-          vxz -= x0*vdxz_brick_dipole[mz][my][mx];
-          vyz -= x0*vdyz_brick_dipole[mz][my][mx];
+          ex -= x0*ux_brick_spin[mz][my][mx];
+          ey -= x0*uy_brick_spin[mz][my][mx];
+          ez -= x0*uz_brick_spin[mz][my][mx];
+          vxx -= x0*vdxx_brick_spin[mz][my][mx];
+          vyy -= x0*vdyy_brick_spin[mz][my][mx];
+          vzz -= x0*vdzz_brick_spin[mz][my][mx];
+          vxy -= x0*vdxy_brick_spin[mz][my][mx];
+          vxz -= x0*vdxz_brick_spin[mz][my][mx];
+          vyz -= x0*vdyz_brick_spin[mz][my][mx];
         }
       }
     }
 
     // convert E-field to torque
 
-    const double mufactor = qqrd2e * scale;
-    f[i][0] += mufactor*(vxx*mu[i][0] + vxy*mu[i][1] + vxz*mu[i][2]);
-    f[i][1] += mufactor*(vxy*mu[i][0] + vyy*mu[i][1] + vyz*mu[i][2]);
-    f[i][2] += mufactor*(vxz*mu[i][0] + vyz*mu[i][1] + vzz*mu[i][2]);
+    //const double mufactor = qqrd2e * scale;
+    const double spfactor = mub2mu0 * scale;
+    //f[i][0] += mufactor*(vxx*mu[i][0] + vxy*mu[i][1] + vxz*mu[i][2]);
+    //f[i][1] += mufactor*(vxy*mu[i][0] + vyy*mu[i][1] + vyz*mu[i][2]);
+    //f[i][2] += mufactor*(vxz*mu[i][0] + vyz*mu[i][1] + vzz*mu[i][2]);
+    f[i][0] += spfactor*(vxx*sp[i][0] + vxy*sp[i][1] + vxz*sp[i][2]);
+    f[i][1] += spfactor*(vxy*sp[i][0] + vyy*sp[i][1] + vyz*sp[i][2]);
+    f[i][2] += spfactor*(vxz*sp[i][0] + vyz*sp[i][1] + vzz*sp[i][2]);
+
+    const double spfactorh = mub2mu0hbinv * scale;
+    fm[i][0] += spfactorh*ex;
+    fm[i][1] += spfactorh*ey;
+    fm[i][2] += spfactorh*ez;
+
+    // create a new vector (in atom_spin style ?) to store long-range fm tables
 
-    t[i][0] += mufactor*(mu[i][1]*ez - mu[i][2]*ey);
-    t[i][1] += mufactor*(mu[i][2]*ex - mu[i][0]*ez);
-    t[i][2] += mufactor*(mu[i][0]*ey - mu[i][1]*ex);
   }
 }
 
@@ -2110,7 +2145,7 @@ void PPPMDipole::fieldforce_ik_dipole()
    interpolate from grid to get per-atom energy/virial
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::fieldforce_peratom_dipole()
+void PPPMSpin::fieldforce_peratom_spin()
 {
   int i,l,m,n,nx,ny,nz,mx,my,mz;
   FFT_SCALAR dx,dy,dz,x0,y0,z0;
@@ -2124,7 +2159,8 @@ void PPPMDipole::fieldforce_peratom_dipole()
   // (dx,dy,dz) = distance to "lower left" grid pt
   // (mx,my,mz) = global coords of moving stencil pt
 
-  double **mu = atom->mu;
+  //double **mu = atom->mu;
+  double **sp = atom->sp;
   double **x = atom->x;
 
   int nlocal = atom->nlocal;
@@ -2153,42 +2189,42 @@ void PPPMDipole::fieldforce_peratom_dipole()
           mx = l+nx;
           x0 = y0*rho1d[0][l];
           if (eflag_atom) {
-            ux += x0*ux_brick_dipole[mz][my][mx];
-            uy += x0*uy_brick_dipole[mz][my][mx];
-            uz += x0*uz_brick_dipole[mz][my][mx];
+            ux += x0*ux_brick_spin[mz][my][mx];
+            uy += x0*uy_brick_spin[mz][my][mx];
+            uz += x0*uz_brick_spin[mz][my][mx];
           }
           if (vflag_atom) {
-            v0x += x0*v0x_brick_dipole[mz][my][mx];
-            v1x += x0*v1x_brick_dipole[mz][my][mx];
-            v2x += x0*v2x_brick_dipole[mz][my][mx];
-            v3x += x0*v3x_brick_dipole[mz][my][mx];
-            v4x += x0*v4x_brick_dipole[mz][my][mx];
-            v5x += x0*v5x_brick_dipole[mz][my][mx];
-            v0y += x0*v0y_brick_dipole[mz][my][mx];
-            v1y += x0*v1y_brick_dipole[mz][my][mx];
-            v2y += x0*v2y_brick_dipole[mz][my][mx];
-            v3y += x0*v3y_brick_dipole[mz][my][mx];
-            v4y += x0*v4y_brick_dipole[mz][my][mx];
-            v5y += x0*v5y_brick_dipole[mz][my][mx];
-            v0z += x0*v0z_brick_dipole[mz][my][mx];
-            v1z += x0*v1z_brick_dipole[mz][my][mx];
-            v2z += x0*v2z_brick_dipole[mz][my][mx];
-            v3z += x0*v3z_brick_dipole[mz][my][mx];
-            v4z += x0*v4z_brick_dipole[mz][my][mx];
-            v5z += x0*v5z_brick_dipole[mz][my][mx];
+            v0x += x0*v0x_brick_spin[mz][my][mx];
+            v1x += x0*v1x_brick_spin[mz][my][mx];
+            v2x += x0*v2x_brick_spin[mz][my][mx];
+            v3x += x0*v3x_brick_spin[mz][my][mx];
+            v4x += x0*v4x_brick_spin[mz][my][mx];
+            v5x += x0*v5x_brick_spin[mz][my][mx];
+            v0y += x0*v0y_brick_spin[mz][my][mx];
+            v1y += x0*v1y_brick_spin[mz][my][mx];
+            v2y += x0*v2y_brick_spin[mz][my][mx];
+            v3y += x0*v3y_brick_spin[mz][my][mx];
+            v4y += x0*v4y_brick_spin[mz][my][mx];
+            v5y += x0*v5y_brick_spin[mz][my][mx];
+            v0z += x0*v0z_brick_spin[mz][my][mx];
+            v1z += x0*v1z_brick_spin[mz][my][mx];
+            v2z += x0*v2z_brick_spin[mz][my][mx];
+            v3z += x0*v3z_brick_spin[mz][my][mx];
+            v4z += x0*v4z_brick_spin[mz][my][mx];
+            v5z += x0*v5z_brick_spin[mz][my][mx];
           }
         }
       }
     }
 
-    if (eflag_atom) eatom[i] += mu[i][0]*ux + mu[i][1]*uy + mu[i][2]*uz;
+    if (eflag_atom) eatom[i] += sp[i][0]*ux + sp[i][1]*uy + sp[i][2]*uz;
     if (vflag_atom) {
-      vatom[i][0] += mu[i][0]*v0x + mu[i][1]*v0y + mu[i][2]*v0z;
-      vatom[i][1] += mu[i][0]*v1x + mu[i][1]*v1y + mu[i][2]*v1z;
-      vatom[i][2] += mu[i][0]*v2x + mu[i][1]*v2y + mu[i][2]*v2z;
-      vatom[i][3] += mu[i][0]*v3x + mu[i][1]*v3y + mu[i][2]*v3z;
-      vatom[i][4] += mu[i][0]*v4x + mu[i][1]*v4y + mu[i][2]*v4z;
-      vatom[i][5] += mu[i][0]*v5x + mu[i][1]*v5y + mu[i][2]*v5z;
+      vatom[i][0] += sp[i][0]*v0x + sp[i][1]*v0y + sp[i][2]*v0z;
+      vatom[i][1] += sp[i][0]*v1x + sp[i][1]*v1y + sp[i][2]*v1z;
+      vatom[i][2] += sp[i][0]*v2x + sp[i][1]*v2y + sp[i][2]*v2z;
+      vatom[i][3] += sp[i][0]*v3x + sp[i][1]*v3y + sp[i][2]*v3z;
+      vatom[i][4] += sp[i][0]*v4x + sp[i][1]*v4y + sp[i][2]*v4z;
+      vatom[i][5] += sp[i][0]*v5x + sp[i][1]*v5y + sp[i][2]*v5z;
     }
   }
 }
@@ -2197,20 +2233,20 @@ void PPPMDipole::fieldforce_peratom_dipole()
    pack own values to buf to send to another proc
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
+void PPPMSpin::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
 {
   int n = 0;
 
-  if (flag == FORWARD_MU) {
-    FFT_SCALAR *src_ux = &ux_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_uy = &uy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_uz = &uz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_vxx = &vdxx_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_vyy = &vdyy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_vzz = &vdzz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_vxy = &vdxy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_vxz = &vdxz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_vyz = &vdyz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+  if (flag == FORWARD_SP) {
+    FFT_SCALAR *src_ux = &ux_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_uy = &uy_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_uz = &uz_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vxx = &vdxx_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vyy = &vdyy_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vzz = &vdzz_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vxy = &vdxy_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vxz = &vdxz_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vyz = &vdyz_brick_spin[nzlo_out][nylo_out][nxlo_out];
     for (int i = 0; i < nlist; i++) {
       buf[n++] = src_ux[list[i]];
       buf[n++] = src_uy[list[i]];
@@ -2222,25 +2258,25 @@ void PPPMDipole::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
       buf[n++] = src_vxz[list[i]];
       buf[n++] = src_vyz[list[i]];
     }
-  } else if (flag == FORWARD_MU_PERATOM) {
-    FFT_SCALAR *v0xsrc = &v0x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1xsrc = &v1x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2xsrc = &v2x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3xsrc = &v3x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4xsrc = &v4x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5xsrc = &v5x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v0ysrc = &v0y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1ysrc = &v1y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2ysrc = &v2y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3ysrc = &v3y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4ysrc = &v4y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5ysrc = &v5y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v0zsrc = &v0z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1zsrc = &v1z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2zsrc = &v2z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3zsrc = &v3z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4zsrc = &v4z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5zsrc = &v5z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+  } else if (flag == FORWARD_SP_PERATOM) {
+    FFT_SCALAR *v0xsrc = &v0x_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1xsrc = &v1x_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2xsrc = &v2x_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3xsrc = &v3x_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4xsrc = &v4x_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5xsrc = &v5x_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0ysrc = &v0y_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1ysrc = &v1y_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2ysrc = &v2y_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3ysrc = &v3y_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4ysrc = &v4y_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5ysrc = &v5y_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0zsrc = &v0z_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1zsrc = &v1z_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2zsrc = &v2z_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3zsrc = &v3z_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4zsrc = &v4z_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5zsrc = &v5z_brick_spin[nzlo_out][nylo_out][nxlo_out];
     for (int i = 0; i < nlist; i++) {
       buf[n++] = v0xsrc[list[i]];
       buf[n++] = v1xsrc[list[i]];
@@ -2268,20 +2304,20 @@ void PPPMDipole::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
    unpack another proc's own values from buf and set own ghost values
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
+void PPPMSpin::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
 {
   int n = 0;
 
-  if (flag == FORWARD_MU) {
-    FFT_SCALAR *dest_ux = &ux_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_uy = &uy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_uz = &uz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_vxx = &vdxx_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_vyy = &vdyy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_vzz = &vdzz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_vxy = &vdxy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_vxz = &vdxz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_vyz = &vdyz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+  if (flag == FORWARD_SP) {
+    FFT_SCALAR *dest_ux = &ux_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_uy = &uy_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_uz = &uz_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vxx = &vdxx_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vyy = &vdyy_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vzz = &vdzz_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vxy = &vdxy_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vxz = &vdxz_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vyz = &vdyz_brick_spin[nzlo_out][nylo_out][nxlo_out];
     for (int i = 0; i < nlist; i++) {
       dest_ux[list[i]] = buf[n++];
       dest_uy[list[i]] = buf[n++];
@@ -2293,25 +2329,25 @@ void PPPMDipole::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
       dest_vxz[list[i]] = buf[n++];
       dest_vyz[list[i]] = buf[n++];
     }
-  } else if (flag == FORWARD_MU_PERATOM) {
-    FFT_SCALAR *v0xsrc = &v0x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1xsrc = &v1x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2xsrc = &v2x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3xsrc = &v3x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4xsrc = &v4x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5xsrc = &v5x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v0ysrc = &v0y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1ysrc = &v1y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2ysrc = &v2y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3ysrc = &v3y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4ysrc = &v4y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5ysrc = &v5y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v0zsrc = &v0z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1zsrc = &v1z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2zsrc = &v2z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3zsrc = &v3z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4zsrc = &v4z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5zsrc = &v5z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+  } else if (flag == FORWARD_SP_PERATOM) {
+    FFT_SCALAR *v0xsrc = &v0x_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1xsrc = &v1x_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2xsrc = &v2x_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3xsrc = &v3x_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4xsrc = &v4x_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5xsrc = &v5x_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0ysrc = &v0y_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1ysrc = &v1y_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2ysrc = &v2y_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3ysrc = &v3y_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4ysrc = &v4y_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5ysrc = &v5y_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0zsrc = &v0z_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1zsrc = &v1z_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2zsrc = &v2z_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3zsrc = &v3z_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4zsrc = &v4z_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5zsrc = &v5z_brick_spin[nzlo_out][nylo_out][nxlo_out];
     for (int i = 0; i < nlist; i++) {
       v0xsrc[list[i]] = buf[n++];
       v1xsrc[list[i]] = buf[n++];
@@ -2339,17 +2375,17 @@ void PPPMDipole::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
    pack ghost values into buf to send to another proc
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::pack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
+void PPPMSpin::pack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
 {
   int n = 0;
-  if (flag == REVERSE_MU) {
-    FFT_SCALAR *src_dipole0 = &densityx_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_dipole1 = &densityy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_dipole2 = &densityz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+  if (flag == REVERSE_SP) {
+    FFT_SCALAR *src_spin0 = &densityx_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_spin1 = &densityy_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_spin2 = &densityz_brick_spin[nzlo_out][nylo_out][nxlo_out];
     for (int i = 0; i < nlist; i++) {
-      buf[n++] = src_dipole0[list[i]];
-      buf[n++] = src_dipole1[list[i]];
-      buf[n++] = src_dipole2[list[i]];
+      buf[n++] = src_spin0[list[i]];
+      buf[n++] = src_spin1[list[i]];
+      buf[n++] = src_spin2[list[i]];
     }
   }
 }
@@ -2358,17 +2394,17 @@ void PPPMDipole::pack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
    unpack another proc's ghost values from buf and add to own values
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::unpack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
+void PPPMSpin::unpack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
 {
   int n = 0;
-  if (flag == REVERSE_MU) {
-    FFT_SCALAR *dest_dipole0 = &densityx_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_dipole1 = &densityy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_dipole2 = &densityz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+  if (flag == REVERSE_SP) {
+    FFT_SCALAR *dest_spin0 = &densityx_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_spin1 = &densityy_brick_spin[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_spin2 = &densityz_brick_spin[nzlo_out][nylo_out][nxlo_out];
     for (int i = 0; i < nlist; i++) {
-      dest_dipole0[list[i]] += buf[n++];
-      dest_dipole1[list[i]] += buf[n++];
-      dest_dipole2[list[i]] += buf[n++];
+      dest_spin0[list[i]] += buf[n++];
+      dest_spin1[list[i]] += buf[n++];
+      dest_spin2[list[i]] += buf[n++];
     }
   }
 }
@@ -2381,22 +2417,23 @@ void PPPMDipole::unpack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
    extended to non-neutral systems (J. Chem. Phys. 131, 094107).
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::slabcorr()
+void PPPMSpin::slabcorr()
 {
-  // compute local contribution to global dipole moment
+  // compute local contribution to global spin moment
 
   double **x = atom->x;
   double zprd = domain->zprd;
   int nlocal = atom->nlocal;
 
-  double dipole = 0.0;
-  double **mu = atom->mu;
-  for (int i = 0; i < nlocal; i++) dipole += mu[i][2];
+  double spin = 0.0;
+  //double **mu = atom->mu;
+  double **sp = atom->sp;
+  for (int i = 0; i < nlocal; i++) spin += sp[i][2];
 
-  // sum local contributions to get global dipole moment
+  // sum local contributions to get global spin moment
 
-  double dipole_all;
-  MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);
+  double spin_all;
+  MPI_Allreduce(&spin,&spin_all,1,MPI_DOUBLE,MPI_SUM,world);
 
   // need to make non-neutral systems and/or
   //  per-atom energy translationally invariant
@@ -2404,42 +2441,48 @@ void PPPMDipole::slabcorr()
   if (eflag_atom || fabs(qsum) > SMALL) {
 
     error->all(FLERR,"Cannot (yet) use kspace slab correction with "
-      "long-range dipoles and non-neutral systems or per-atom energy");
+      "long-range spins and non-neutral systems or per-atom energy");
   }
 
   // compute corrections
 
-  const double e_slabcorr = MY_2PI*(dipole_all*dipole_all/12.0)/volume;
-  const double qscale = qqrd2e * scale;
+  const double e_slabcorr = MY_2PI*(spin_all*spin_all/12.0)/volume;
+  //const double qscale = qqrd2e * scale;
+  const double spscale = mub2mu0 * scale;
 
-  if (eflag_global) energy += qscale * e_slabcorr;
+  if (eflag_global) energy += spscale * e_slabcorr;
 
   // per-atom energy
 
   if (eflag_atom) {
-    double efact = qscale * MY_2PI/volume/12.0;
+    //double efact = qscale * MY_2PI/volume/12.0;
+    double efact = spscale * MY_2PI/volume/12.0;
     for (int i = 0; i < nlocal; i++)
-      eatom[i] += efact * mu[i][2]*dipole_all;
+      //eatom[i] += efact * mu[i][2]*spin_all;
+      eatom[i] += efact * sp[i][2]*spin_all;
   }
 
   // add on torque corrections
 
-  if (atom->torque) {
-    double ffact = qscale * (-4.0*MY_PI/volume);
-    double **mu = atom->mu;
-    double **torque = atom->torque;
-    for (int i = 0; i < nlocal; i++) {
-      torque[i][0] += ffact * dipole_all * mu[i][1];
-      torque[i][1] += -ffact * dipole_all * mu[i][0];
-    }
-  }
+  // no torque for the spins
+  // should it be calculated for the magnetic force fm?
+
+  //if (atom->torque) {
+  //  double ffact = qscale * (-4.0*MY_PI/volume);
+  //  double **mu = atom->mu;
+  //  double **torque = atom->torque;
+  //  for (int i = 0; i < nlocal; i++) {
+  //    torque[i][0] += ffact * spin_all * mu[i][1];
+  //    torque[i][1] += -ffact * spin_all * mu[i][0];
+  //  }
+  //}
 }
 
 /* ----------------------------------------------------------------------
    perform and time the 1d FFTs required for N timesteps
 ------------------------------------------------------------------------- */
 
-int PPPMDipole::timing_1d(int n, double &time1d)
+int PPPMSpin::timing_1d(int n, double &time1d)
 {
   double time1,time2;
 
@@ -2474,7 +2517,7 @@ int PPPMDipole::timing_1d(int n, double &time1d)
    perform and time the 3d FFTs required for N timesteps
 ------------------------------------------------------------------------- */
 
-int PPPMDipole::timing_3d(int n, double &time3d)
+int PPPMSpin::timing_3d(int n, double &time3d)
 {
   double time1,time2;
 
@@ -2509,7 +2552,7 @@ int PPPMDipole::timing_3d(int n, double &time3d)
    memory usage of local arrays
 ------------------------------------------------------------------------- */
 
-double PPPMDipole::memory_usage()
+double PPPMSpin::memory_usage()
 {
   double bytes = nmax*3 * sizeof(double);
   int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
@@ -2523,37 +2566,41 @@ double PPPMDipole::memory_usage()
   if (peratom_allocate_flag)
     bytes += 21 * nbrick * sizeof(FFT_SCALAR);
 
-  if (cg_dipole) bytes += cg_dipole->memory_usage();
-  if (cg_peratom_dipole) bytes += cg_peratom_dipole->memory_usage();
+  if (cg_spin) bytes += cg_spin->memory_usage();
+  if (cg_peratom_spin) bytes += cg_peratom_spin->memory_usage();
 
   return bytes;
 }
 
 /* ----------------------------------------------------------------------
-   compute musum,musqsum,mu2
-   called initially, when particle count changes, when dipoles are changed
+   compute spsum,spsqsum,sp2
+   called initially, when particle count changes, when spins are changed
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::musum_musq()
+void PPPMSpin::spsum_spsq()
 {
   const int nlocal = atom->nlocal;
 
-  musum = musqsum = mu2 = 0.0;
-  if (atom->mu_flag) {
-    double** mu = atom->mu;
-    double musum_local(0.0), musqsum_local(0.0);
+  spsum = spsqsum = sp2 = 0.0;
+  if (atom->sp_flag) {
+    double **sp = atom->sp;
+    double spsum_local(0.0), spsqsum_local(0.0);
+
+    // not exactly the good loop: need to add norm of spins
 
     for (int i = 0; i < nlocal; i++) {
-      musum_local += mu[i][0] + mu[i][1] + mu[i][2];
-      musqsum_local += mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2];
+      spsum_local += sp[i][0] + sp[i][1] + sp[i][2];
+      spsqsum_local += sp[i][0]*sp[i][0] + sp[i][1]*sp[i][1] + sp[i][2]*sp[i][2];
     }
 
-    MPI_Allreduce(&musum_local,&musum,1,MPI_DOUBLE,MPI_SUM,world);
-    MPI_Allreduce(&musqsum_local,&musqsum,1,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&spsum_local,&spsum,1,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&spsqsum_local,&spsqsum,1,MPI_DOUBLE,MPI_SUM,world);
 
-    mu2 = musqsum * force->qqrd2e;
+    //mu2 = musqsum * force->qqrd2e;
+    // find correct units
+    sp2 = spsqsum * mub2mu0;
   }
 
-  if (mu2 == 0 && comm->me == 0)
-    error->all(FLERR,"Using kspace solver PPPMDipole on system with no dipoles");
-}
\ No newline at end of file
+  if (sp2 == 0 && comm->me == 0)
+    error->all(FLERR,"Using kspace solver PPPMSpin on system with no spins");
+}
diff --git a/src/KSPACE/pppm_spin.h b/src/KSPACE/pppm_spin.h
index 4d6906f974..aacda1f0af 100644
--- a/src/KSPACE/pppm_spin.h
+++ b/src/KSPACE/pppm_spin.h
@@ -13,7 +13,7 @@
 
 #ifdef KSPACE_CLASS
 
-KSpaceStyle(pppm/dipole,PPPMDipole)
+KSpaceStyle(pppm/spin,PPPMSpin)
 
 #else
 
@@ -24,10 +24,10 @@ KSpaceStyle(pppm/dipole,PPPMDipole)
 
 namespace LAMMPS_NS {
 
-class PPPMDipole : public PPPM {
+class PPPMSpin : public PPPM {
  public:
-  PPPMDipole(class LAMMPS *, int, char **);
-  virtual ~PPPMDipole();
+  PPPMSpin(class LAMMPS *, int, char **);
+  virtual ~PPPMSpin();
   void init();
   void setup();
   void setup_grid();
@@ -55,37 +55,37 @@ class PPPMDipole : public PPPM {
   void pack_reverse(int, FFT_SCALAR *, int, int *);
   void unpack_reverse(int, FFT_SCALAR *, int, int *);
 
-  // dipole
+  // spin
 
-  FFT_SCALAR ***densityx_brick_dipole,***densityy_brick_dipole,***densityz_brick_dipole;
-  FFT_SCALAR ***vdxx_brick_dipole,***vdyy_brick_dipole,***vdzz_brick_dipole;
-  FFT_SCALAR ***vdxy_brick_dipole,***vdxz_brick_dipole,***vdyz_brick_dipole;
-  FFT_SCALAR ***ux_brick_dipole,***uy_brick_dipole,***uz_brick_dipole;
-  FFT_SCALAR ***v0x_brick_dipole,***v1x_brick_dipole,***v2x_brick_dipole;
-  FFT_SCALAR ***v3x_brick_dipole,***v4x_brick_dipole,***v5x_brick_dipole;
-  FFT_SCALAR ***v0y_brick_dipole,***v1y_brick_dipole,***v2y_brick_dipole;
-  FFT_SCALAR ***v3y_brick_dipole,***v4y_brick_dipole,***v5y_brick_dipole;
-  FFT_SCALAR ***v0z_brick_dipole,***v1z_brick_dipole,***v2z_brick_dipole;
-  FFT_SCALAR ***v3z_brick_dipole,***v4z_brick_dipole,***v5z_brick_dipole;
+  FFT_SCALAR ***densityx_brick_spin,***densityy_brick_spin,***densityz_brick_spin;
+  FFT_SCALAR ***vdxx_brick_spin,***vdyy_brick_spin,***vdzz_brick_spin;
+  FFT_SCALAR ***vdxy_brick_spin,***vdxz_brick_spin,***vdyz_brick_spin;
+  FFT_SCALAR ***ux_brick_spin,***uy_brick_spin,***uz_brick_spin;
+  FFT_SCALAR ***v0x_brick_spin,***v1x_brick_spin,***v2x_brick_spin;
+  FFT_SCALAR ***v3x_brick_spin,***v4x_brick_spin,***v5x_brick_spin;
+  FFT_SCALAR ***v0y_brick_spin,***v1y_brick_spin,***v2y_brick_spin;
+  FFT_SCALAR ***v3y_brick_spin,***v4y_brick_spin,***v5y_brick_spin;
+  FFT_SCALAR ***v0z_brick_spin,***v1z_brick_spin,***v2z_brick_spin;
+  FFT_SCALAR ***v3z_brick_spin,***v4z_brick_spin,***v5z_brick_spin;
   FFT_SCALAR *work3,*work4;
-  FFT_SCALAR *densityx_fft_dipole,*densityy_fft_dipole,*densityz_fft_dipole;
-  class GridComm *cg_dipole;
-  class GridComm *cg_peratom_dipole;
-  int only_dipole_flag;
+  FFT_SCALAR *densityx_fft_spin,*densityy_fft_spin,*densityz_fft_spin;
+  class GridComm *cg_spin;
+  class GridComm *cg_peratom_spin;
+  int only_spin_flag;
   double musum,musqsum,mu2;
-  double find_gewald_dipole(double, double, bigint, double, double);
-  double newton_raphson_f_dipole(double, double, bigint, double, double);
-  double derivf_dipole(double, double, bigint, double, double);
-  double compute_df_kspace_dipole();
-  double compute_qopt_dipole();
-  void compute_gf_dipole();
-  void make_rho_dipole();
-  void brick2fft_dipole();
-  void poisson_ik_dipole();
-  void poisson_peratom_dipole();
-  void fieldforce_ik_dipole();
-  void fieldforce_peratom_dipole();
-  double final_accuracy_dipole();
+  double find_gewald_spin(double, double, bigint, double, double);
+  double newton_raphson_f_spin(double, double, bigint, double, double);
+  double derivf_spin(double, double, bigint, double, double);
+  double compute_df_kspace_spin();
+  double compute_qopt_spin();
+  void compute_gf_spin();
+  void make_rho_spin();
+  void brick2fft_spin();
+  void poisson_ik_spin();
+  void poisson_peratom_spin();
+  void fieldforce_ik_spin();
+  void fieldforce_peratom_spin();
+  double final_accuracy_spin();
   void musum_musq();
 
 };
@@ -97,9 +97,9 @@ class PPPMDipole : public PPPM {
 
 /* ERROR/WARNING messages:
 
-E: Cannot (yet) use charges with Kspace style PPPMDipole
+E: Cannot (yet) use charges with Kspace style PPPMSpin
 
-Charge-dipole interactions are not yet implemented in PPPMDipole so this
+Charge-spin interactions are not yet implemented in PPPMSpin so this
 feature is not yet supported.
 
 E: Must redefine kspace_style after changing to triclinic box
@@ -110,19 +110,19 @@ E: Kspace style requires atom attribute mu
 
 The atom style defined does not have this attribute.
 
-E: Cannot (yet) use kspace_modify diff ad with dipoles
+E: Cannot (yet) use kspace_modify diff ad with spins
 
 This feature is not yet supported.
 
-E: Cannot (yet) use 'electron' units with dipoles
+E: Cannot (yet) use 'electron' units with spins
 
 This feature is not yet supported.
 
-E: Cannot yet use triclinic cells with PPPMDipole
+E: Cannot yet use triclinic cells with PPPMSpin
 
 This feature is not yet supported.
 
-E: Cannot yet use TIP4P with PPPMDipole
+E: Cannot yet use TIP4P with PPPMSpin
 
 This feature is not yet supported.
 
@@ -144,7 +144,7 @@ This is a limitation of the PPPM implementation in LAMMPS.
 E: KSpace style is incompatible with Pair style
 
 Setting a kspace style requires that a pair style with matching
-long-range dipole components be used.
+long-range spin components be used.
 
 W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
 
@@ -202,11 +202,11 @@ outside a processor's sub-domain or even the entire simulation box.
 This indicates bad physics, e.g. due to highly overlapping atoms, too
 large a timestep, etc.
 
-E: Using kspace solver PPPMDipole on system with no dipoles
+E: Using kspace solver PPPMSpin on system with no spins
 
-Must have non-zero dipoles with PPPMDipole.
+Must have non-zero spins with PPPMSpin.
 
-E: Must use kspace_modify gewald for system with no dipoles
+E: Must use kspace_modify gewald for system with no spins
 
 Self-explanatory.
 

From 5e287033f79e8662a18767239b4c8d2b6eac7308 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Thu, 16 Aug 2018 10:13:18 -0600
Subject: [PATCH 003/760] Commit1 JT 081618 - converted pppm_spin for long
 range spin-spin interactions - modified kspace, pair,and pair_hybrid to add
 spinflag

---
 src/KSPACE/pppm_spin.cpp    | 138 ++++++++++++++----------------------
 src/KSPACE/pppm_spin.h      |   9 ++-
 src/SPIN/pair_spin_long.cpp |   2 +-
 src/kspace.cpp              |   4 +-
 src/kspace.h                |   1 +
 src/pair.cpp                |   2 +-
 src/pair.h                  |   1 +
 src/pair_hybrid.cpp         |   1 +
 8 files changed, 70 insertions(+), 88 deletions(-)

diff --git a/src/KSPACE/pppm_spin.cpp b/src/KSPACE/pppm_spin.cpp
index c51de8d023..9b59f9cd7b 100644
--- a/src/KSPACE/pppm_spin.cpp
+++ b/src/KSPACE/pppm_spin.cpp
@@ -115,13 +115,7 @@ void PPPMSpin::init()
 
   // error check
 
-  //spinflag = atom->mu?1:0;
   spinflag = atom->sp?1:0;
-  // no charges here, charge neutrality 
-  //qsum_qsq(0);
-  // maybe change this test
-  if (spinflag && q2)
-    error->all(FLERR,"Cannot (yet) uses charges with Kspace style PPPMSpin");
 
   triclinic_check();
 
@@ -175,17 +169,12 @@ void PPPMSpin::init()
   if (tip4pflag)
     error->all(FLERR,"Cannot yet use TIP4P with PPPMSpin");
 
-  // compute qsum & qsqsum and warn if not charge-neutral
-
   scale = 1.0;
-  //qqrd2e = force->qqrd2e;
-  // need to define mag constants instead
   hbar = force->hplanck/MY_2PI;         // eV/(rad.THz)
   mub = 5.78901e-5;                     // in eV/T
   mu_0 = 1.2566370614e-6;               // in T.m/A
   mub2mu0 = mub * mub * mu_0;           // in eV
   mub2mu0hbinv = mub2mu0 / hbar;        // in rad.THz
-  //musum_musq();
   spsum_spsq();
   natoms_original = atom->natoms;
 
@@ -458,7 +447,6 @@ void PPPMSpin::compute(int eflag, int vflag)
   // if atom count has changed, update qsum and qsqsum
 
   if (atom->natoms != natoms_original) {
-    //musum_musq();
     spsum_spsq();
     natoms_original = atom->natoms;
   }
@@ -520,7 +508,6 @@ void PPPMSpin::compute(int eflag, int vflag)
 
   // sum global energy across procs and add in volume-dependent term
 
-  //const double qscale = qqrd2e * scale;
   const double spscale = mub2mu0 * scale;
   const double g3 = g_ewald*g_ewald*g_ewald;
 
@@ -531,7 +518,7 @@ void PPPMSpin::compute(int eflag, int vflag)
 
     energy *= 0.5*volume;
     energy -= spsqsum*2.0*g3/3.0/MY_PIS;
-    energy *= qscale;
+    energy *= spscale;
   }
 
   // sum global virial across procs
@@ -539,32 +526,32 @@ void PPPMSpin::compute(int eflag, int vflag)
   if (vflag_global) {
     double virial_all[6];
     MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
-    for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
+    for (i = 0; i < 6; i++) virial[i] = 0.5*spscale*volume*virial_all[i];
   }
 
   // per-atom energy/virial
   // energy includes self-energy correction
 
   if (evflag_atom) {
-    //double *q = atom->q;
-    //double **mu = atom->mu;
     double **sp = atom->sp;
+    double spx,spy,spz;
     int nlocal = atom->nlocal;
     int ntotal = nlocal;
 
     if (eflag_atom) {
       for (i = 0; i < nlocal; i++) {
+	spx = sp[i][0]*sp[i][3];
+	spy = sp[i][1]*sp[i][3];
+	spz = sp[i][2]*sp[i][3];
         eatom[i] *= 0.5;
-        //eatom[i] -= (mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2])*2.0*g3/3.0/MY_PIS;
-        eatom[i] -= (sp[i][0]*sp[i][0] + sp[i][1]*sp[i][1] + sp[i][2]*sp[i][2])*2.0*g3/3.0/MY_PIS;
-        //eatom[i] *= qscale;
+        eatom[i] -= (spx*spx + spy*spy + spz*spz)*2.0*g3/3.0/MY_PIS;
         eatom[i] *= spscale;
       }
     }
 
     if (vflag_atom) {
       for (i = 0; i < ntotal; i++)
-        for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*qscale;
+        for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*spscale;
     }
   }
 
@@ -918,7 +905,6 @@ double PPPMSpin::compute_df_kspace_spin()
   double zprd_slab = zprd*slab_volfactor;
   bigint natoms = atom->natoms;
   double qopt = compute_qopt_spin();
-  //double df_kspace = sqrt(qopt/natoms)*mu2/(3.0*xprd*yprd*zprd_slab);
   double df_kspace = sqrt(qopt/natoms)*sp2/(3.0*xprd*yprd*zprd_slab);
   return df_kspace;
 }
@@ -1131,8 +1117,6 @@ double PPPMSpin::newton_raphson_f()
   double rg6 = rg4*rg2;
   double Cc = 4.0*rg4 + 6.0*rg2 + 3.0;
   double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0;
-  //df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
-  //    sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * exp(-rg2));
   df_rspace = (sp2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
       sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * exp(-rg2));
   df_kspace = compute_df_kspace_spin();
@@ -1218,9 +1202,6 @@ double PPPMSpin::final_accuracy_spin()
   double rg6 = rg4*rg2;
   double Cc = 4.0*rg4 + 6.0*rg2 + 3.0;
   double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0;
-  //double df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
-  //  sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) *
-  //  exp(-rg2));
   double df_rspace = (sp2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
     sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) *
     exp(-rg2));
@@ -1285,8 +1266,8 @@ void PPPMSpin::make_rho_spin()
   // (dx,dy,dz) = distance to "lower left" grid pt
   // (mx,my,mz) = global coords of moving stencil pt
 
-  //double **mu = atom->mu;
   double **sp = atom->sp;
+  double spx,spy,spz;
   double **x = atom->x;
   int nlocal = atom->nlocal;
 
@@ -1301,9 +1282,12 @@ void PPPMSpin::make_rho_spin()
 
     compute_rho1d(dx,dy,dz);
 
-    z0 = delvolinv * sp[i][0];
-    z1 = delvolinv * sp[i][1];
-    z2 = delvolinv * sp[i][2];
+    spx = sp[i][0]*sp[i][3];
+    spy = sp[i][1]*sp[i][3];
+    spz = sp[i][2]*sp[i][3];
+    z0 = delvolinv * spx;
+    z1 = delvolinv * spy;
+    z2 = delvolinv * spz;
     for (n = nlower; n <= nupper; n++) {
       mz = n+nz;
       y0 = z0*rho1d[2][n];
@@ -2076,13 +2060,11 @@ void PPPMSpin::fieldforce_ik_spin()
   // (dx,dy,dz) = distance to "lower left" grid pt
   // (mx,my,mz) = global coords of moving stencil pt
 
-
-  //double **mu = atom->mu;
   double **sp = atom->sp;
+  double spx,spy,spz;
   double **x = atom->x;
   double **f = atom->f;
   double **fm = atom->fm;
-  double **t = atom->torque;
 
   int nlocal = atom->nlocal;
 
@@ -2120,16 +2102,15 @@ void PPPMSpin::fieldforce_ik_spin()
       }
     }
 
-    // convert E-field to torque
+    // convert M-field to mech. and mag. forces
 
-    //const double mufactor = qqrd2e * scale;
     const double spfactor = mub2mu0 * scale;
-    //f[i][0] += mufactor*(vxx*mu[i][0] + vxy*mu[i][1] + vxz*mu[i][2]);
-    //f[i][1] += mufactor*(vxy*mu[i][0] + vyy*mu[i][1] + vyz*mu[i][2]);
-    //f[i][2] += mufactor*(vxz*mu[i][0] + vyz*mu[i][1] + vzz*mu[i][2]);
-    f[i][0] += spfactor*(vxx*sp[i][0] + vxy*sp[i][1] + vxz*sp[i][2]);
-    f[i][1] += spfactor*(vxy*sp[i][0] + vyy*sp[i][1] + vyz*sp[i][2]);
-    f[i][2] += spfactor*(vxz*sp[i][0] + vyz*sp[i][1] + vzz*sp[i][2]);
+    spx = sp[i][0]*sp[i][3];
+    spy = sp[i][1]*sp[i][3];
+    spz = sp[i][2]*sp[i][3];
+    f[i][0] += spfactor*(vxx*spx + vxy*spy + vxz*spz);
+    f[i][1] += spfactor*(vxy*spx + vyy*spy + vyz*spz);
+    f[i][2] += spfactor*(vxz*spx + vyz*spy + vzz*spz);
 
     const double spfactorh = mub2mu0hbinv * scale;
     fm[i][0] += spfactorh*ex;
@@ -2159,8 +2140,8 @@ void PPPMSpin::fieldforce_peratom_spin()
   // (dx,dy,dz) = distance to "lower left" grid pt
   // (mx,my,mz) = global coords of moving stencil pt
 
-  //double **mu = atom->mu;
   double **sp = atom->sp;
+  double spx,spy,spz;
   double **x = atom->x;
 
   int nlocal = atom->nlocal;
@@ -2217,14 +2198,17 @@ void PPPMSpin::fieldforce_peratom_spin()
       }
     }
 
-    if (eflag_atom) eatom[i] += sp[i][0]*ux + sp[i][1]*uy + sp[i][2]*uz;
+    spx = sp[i][0]*sp[i][3];
+    spy = sp[i][1]*sp[i][3];
+    spz = sp[i][2]*sp[i][3];
+    if (eflag_atom) eatom[i] += spx*ux + spy*uy + spz*uz;
     if (vflag_atom) {
-      vatom[i][0] += sp[i][0]*v0x + sp[i][1]*v0y + sp[i][2]*v0z;
-      vatom[i][1] += sp[i][0]*v1x + sp[i][1]*v1y + sp[i][2]*v1z;
-      vatom[i][2] += sp[i][0]*v2x + sp[i][1]*v2y + sp[i][2]*v2z;
-      vatom[i][3] += sp[i][0]*v3x + sp[i][1]*v3y + sp[i][2]*v3z;
-      vatom[i][4] += sp[i][0]*v4x + sp[i][1]*v4y + sp[i][2]*v4z;
-      vatom[i][5] += sp[i][0]*v5x + sp[i][1]*v5y + sp[i][2]*v5z;
+      vatom[i][0] += spx*v0x + spy*v0y + spz*v0z;
+      vatom[i][1] += spx*v1x + spy*v1y + spz*v1z;
+      vatom[i][2] += spx*v2x + spy*v2y + spz*v2z;
+      vatom[i][3] += spx*v3x + spy*v3y + spz*v3z;
+      vatom[i][4] += spx*v4x + spy*v4y + spz*v4z;
+      vatom[i][5] += spx*v5x + spy*v5y + spz*v5z;
     }
   }
 }
@@ -2426,28 +2410,21 @@ void PPPMSpin::slabcorr()
   int nlocal = atom->nlocal;
 
   double spin = 0.0;
-  //double **mu = atom->mu;
   double **sp = atom->sp;
-  for (int i = 0; i < nlocal; i++) spin += sp[i][2];
+  double spx,spy,spz;
+  for (int i = 0; i < nlocal; i++) { 
+    spz = sp[i][2]*sp[i][3];
+    spin += spz;
+  }
 
   // sum local contributions to get global spin moment
 
   double spin_all;
   MPI_Allreduce(&spin,&spin_all,1,MPI_DOUBLE,MPI_SUM,world);
 
-  // need to make non-neutral systems and/or
-  //  per-atom energy translationally invariant
-
-  if (eflag_atom || fabs(qsum) > SMALL) {
-
-    error->all(FLERR,"Cannot (yet) use kspace slab correction with "
-      "long-range spins and non-neutral systems or per-atom energy");
-  }
-
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(spin_all*spin_all/12.0)/volume;
-  //const double qscale = qqrd2e * scale;
   const double spscale = mub2mu0 * scale;
 
   if (eflag_global) energy += spscale * e_slabcorr;
@@ -2455,27 +2432,20 @@ void PPPMSpin::slabcorr()
   // per-atom energy
 
   if (eflag_atom) {
-    //double efact = qscale * MY_2PI/volume/12.0;
     double efact = spscale * MY_2PI/volume/12.0;
-    for (int i = 0; i < nlocal; i++)
-      //eatom[i] += efact * mu[i][2]*spin_all;
-      eatom[i] += efact * sp[i][2]*spin_all;
+    for (int i = 0; i < nlocal; i++) {
+      spz = sp[i][2]*sp[i][3];
+      eatom[i] += efact * spz * spin_all;
+    }
   }
 
-  // add on torque corrections
+  // add on mag. force corrections
 
-  // no torque for the spins
-  // should it be calculated for the magnetic force fm?
-
-  //if (atom->torque) {
-  //  double ffact = qscale * (-4.0*MY_PI/volume);
-  //  double **mu = atom->mu;
-  //  double **torque = atom->torque;
-  //  for (int i = 0; i < nlocal; i++) {
-  //    torque[i][0] += ffact * spin_all * mu[i][1];
-  //    torque[i][1] += -ffact * spin_all * mu[i][0];
-  //  }
-  //}
+  double ffact = spscale * (-4.0*MY_PI/volume);
+  double **fm = atom->fm;
+  for (int i = 0; i < nlocal; i++) {
+    fm[i][2] += ffact * spin_all;
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -2584,20 +2554,22 @@ void PPPMSpin::spsum_spsq()
   spsum = spsqsum = sp2 = 0.0;
   if (atom->sp_flag) {
     double **sp = atom->sp;
+    double spx, spy, spz;
     double spsum_local(0.0), spsqsum_local(0.0);
 
     // not exactly the good loop: need to add norm of spins
 
     for (int i = 0; i < nlocal; i++) {
-      spsum_local += sp[i][0] + sp[i][1] + sp[i][2];
-      spsqsum_local += sp[i][0]*sp[i][0] + sp[i][1]*sp[i][1] + sp[i][2]*sp[i][2];
+      spx = sp[i][0]*sp[i][3];
+      spy = sp[i][1]*sp[i][3];
+      spz = sp[i][2]*sp[i][3];
+      spsum_local += spx + spy + spz;
+      spsqsum_local += spx*spx + spy*spy + spz*spz;
     }
 
     MPI_Allreduce(&spsum_local,&spsum,1,MPI_DOUBLE,MPI_SUM,world);
     MPI_Allreduce(&spsqsum_local,&spsqsum,1,MPI_DOUBLE,MPI_SUM,world);
 
-    //mu2 = musqsum * force->qqrd2e;
-    // find correct units
     sp2 = spsqsum * mub2mu0;
   }
 
diff --git a/src/KSPACE/pppm_spin.h b/src/KSPACE/pppm_spin.h
index aacda1f0af..3b4d42d4ea 100644
--- a/src/KSPACE/pppm_spin.h
+++ b/src/KSPACE/pppm_spin.h
@@ -37,6 +37,11 @@ class PPPMSpin : public PPPM {
   double memory_usage();
 
  protected:
+  double hbar;                  // reduced Planck's constant      
+  double mub;                   // Bohr's magneton                
+  double mu_0;                  // vacuum permeability
+  double mub2mu0;               // prefactor for mech force
+  double mub2mu0hbinv;          // prefactor for mag force
   void set_grid_global();
   double newton_raphson_f();
 
@@ -72,7 +77,7 @@ class PPPMSpin : public PPPM {
   class GridComm *cg_spin;
   class GridComm *cg_peratom_spin;
   int only_spin_flag;
-  double musum,musqsum,mu2;
+  double spsum,spsqsum,sp2;
   double find_gewald_spin(double, double, bigint, double, double);
   double newton_raphson_f_spin(double, double, bigint, double, double);
   double derivf_spin(double, double, bigint, double, double);
@@ -86,7 +91,7 @@ class PPPMSpin : public PPPM {
   void fieldforce_ik_spin();
   void fieldforce_peratom_spin();
   double final_accuracy_spin();
-  void musum_musq();
+  void spsum_spsq();
 
 };
 
diff --git a/src/SPIN/pair_spin_long.cpp b/src/SPIN/pair_spin_long.cpp
index 66b684ae1d..95c4e6b5a9 100644
--- a/src/SPIN/pair_spin_long.cpp
+++ b/src/SPIN/pair_spin_long.cpp
@@ -59,7 +59,7 @@ PairSpinLong::PairSpinLong(LAMMPS *lmp) : PairSpin(lmp),
 lockfixnvespin(NULL)
 {
   single_enable = 0;
-  ewaldflag = pppmflag = 1;
+  ewaldflag = pppmflag = spinflag = 1;
   respa_enable = 0;
   no_virial_fdotr_compute = 1;
   lattice_flag = 0;
diff --git a/src/kspace.cpp b/src/kspace.cpp
index da606bbf3d..75b6abf515 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -37,7 +37,7 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0;
 
   triclinic_support = 1;
-  ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
+  ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = spinflag = 0;
   compute_flag = 1;
   group_group_enable = 0;
   stagger_flag = 0;
@@ -192,6 +192,8 @@ void KSpace::pair_check()
     error->all(FLERR,"KSpace style is incompatible with Pair style");
   if (dipoleflag && !force->pair->dipoleflag)
     error->all(FLERR,"KSpace style is incompatible with Pair style");
+  if (spinflag && !force->pair->spinflag)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
   if (tip4pflag && !force->pair->tip4pflag)
     error->all(FLERR,"KSpace style is incompatible with Pair style");
 
diff --git a/src/kspace.h b/src/kspace.h
index 55ace5aa71..c049ad11f1 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -44,6 +44,7 @@ class KSpace : protected Pointers {
   int dispersionflag;            // 1 if a LJ/dispersion solver
   int tip4pflag;                 // 1 if a TIP4P solver
   int dipoleflag;                // 1 if a dipole solver
+  int spinflag;			 // 1 if a spin solver
   int differentiation_flag;
   int neighrequest_flag;         // used to avoid obsolete construction
                                  // of neighbor lists
diff --git a/src/pair.cpp b/src/pair.cpp
index 5c308cc7ce..88fed646b4 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -72,7 +72,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   single_extra = 0;
   svector = NULL;
 
-  ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
+  ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = spinflag = 0;
   reinitflag = 1;
 
   // pair_modify settings
diff --git a/src/pair.h b/src/pair.h
index 844bc0cdc7..f830b7c035 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -61,6 +61,7 @@ class Pair : protected Pointers {
   int dispersionflag;            // 1 if compatible with LJ/dispersion solver
   int tip4pflag;                 // 1 if compatible with TIP4P solver
   int dipoleflag;                // 1 if compatible with dipole solver
+  int spinflag;                // 1 if compatible with spin long solver
   int reinitflag;                // 1 if compatible with fix adapt and alike
 
   int tail_flag;                 // pair_modify flag for LJ tail correction
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index dc74dd040d..34359b8009 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -352,6 +352,7 @@ void PairHybrid::flags()
     if (styles[m]->pppmflag) pppmflag = 1;
     if (styles[m]->msmflag) msmflag = 1;
     if (styles[m]->dipoleflag) dipoleflag = 1;
+    if (styles[m]->spinflag) spinflag = 1;
     if (styles[m]->dispersionflag) dispersionflag = 1;
     if (styles[m]->tip4pflag) tip4pflag = 1;
     if (styles[m]->compute_flag) compute_flag = 1;

From 8d79db03d38061cf18c12954472ba64a79aa12ad Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 21 Aug 2018 13:47:38 -0600
Subject: [PATCH 004/760] Commit1 JT 082118 - created pppm_dipole_spin.h/cpp
 (child-class of pppm_dipole) - improved pair_spin_long.h/cpp - created
 documentation for pair_spin_long - new 3xN fm_long vector in atom_vec_spin
 (with associated comm)

---
 doc/src/Eqs/pair_spin_long_range.jpg          |  Bin 0 -> 11980 bytes
 doc/src/Eqs/pair_spin_long_range.tex          |   20 +
 doc/src/Eqs/pair_spin_long_range_force.jpg    |  Bin 0 -> 16016 bytes
 doc/src/Eqs/pair_spin_long_range_force.tex    |   23 +
 doc/src/Eqs/pair_spin_long_range_magforce.jpg |  Bin 0 -> 9440 bytes
 doc/src/Eqs/pair_spin_long_range_magforce.tex |   17 +
 doc/src/pair_spin_long.txt                    |   84 ++
 src/KSPACE/{pppm_spin.cpp => pppm_dipole.cpp} | 1012 ++++++++---------
 src/KSPACE/pppm_dipole.h                      |  213 ++++
 src/KSPACE/pppm_dipole_spin.cpp               |  750 ++++++++++++
 .../{pppm_spin.h => pppm_dipole_spin.h}       |   71 +-
 src/SPIN/atom_vec_spin.cpp                    |   14 +-
 src/SPIN/atom_vec_spin.h                      |    8 +-
 src/SPIN/pair_spin_exchange.cpp               |    3 -
 src/SPIN/pair_spin_long.cpp                   |  370 +++---
 src/SPIN/pair_spin_long.h                     |    5 +-
 16 files changed, 1839 insertions(+), 751 deletions(-)
 create mode 100644 doc/src/Eqs/pair_spin_long_range.jpg
 create mode 100644 doc/src/Eqs/pair_spin_long_range.tex
 create mode 100644 doc/src/Eqs/pair_spin_long_range_force.jpg
 create mode 100644 doc/src/Eqs/pair_spin_long_range_force.tex
 create mode 100644 doc/src/Eqs/pair_spin_long_range_magforce.jpg
 create mode 100644 doc/src/Eqs/pair_spin_long_range_magforce.tex
 create mode 100644 doc/src/pair_spin_long.txt
 rename src/KSPACE/{pppm_spin.cpp => pppm_dipole.cpp} (67%)
 create mode 100644 src/KSPACE/pppm_dipole.h
 create mode 100644 src/KSPACE/pppm_dipole_spin.cpp
 rename src/KSPACE/{pppm_spin.h => pppm_dipole_spin.h} (66%)

diff --git a/doc/src/Eqs/pair_spin_long_range.jpg b/doc/src/Eqs/pair_spin_long_range.jpg
new file mode 100644
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diff --git a/doc/src/Eqs/pair_spin_long_range.tex b/doc/src/Eqs/pair_spin_long_range.tex
new file mode 100644
index 0000000000..493879e4dd
--- /dev/null
+++ b/doc/src/Eqs/pair_spin_long_range.tex
@@ -0,0 +1,20 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,graphics,bm,setspace}
+
+\begin{document}
+\begin{varwidth}{50in}
+  \begin{equation}
+    \mathcal{H}_{\rm long}= 
+    -\frac{\mu_{0} \left( \mu_B\right)^2}{4\pi} 
+    \sum_{i,j,i\neq j}^{N}
+    \frac{g_i g_j}{r_{ij}^3}
+    \Big(3 
+    \left(\bm{e}_{ij}\cdot \bm{s}_{i}\right) 
+    \left(\bm{e}_{ij}\cdot \bm{s}_{j}\right) 
+    -\bm{s}_i\cdot\bm{s}_j \Big)
+    \nonumber
+  \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/pair_spin_long_range_force.jpg b/doc/src/Eqs/pair_spin_long_range_force.jpg
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diff --git a/doc/src/Eqs/pair_spin_long_range_force.tex b/doc/src/Eqs/pair_spin_long_range_force.tex
new file mode 100644
index 0000000000..62f8ce1374
--- /dev/null
+++ b/doc/src/Eqs/pair_spin_long_range_force.tex
@@ -0,0 +1,23 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,graphics,bm,setspace}
+
+\begin{document}
+\begin{varwidth}{50in}
+  \begin{equation}
+    \bm{F}_i =
+    \frac{\mu_0 (\mu_B)^2}{4\pi} \sum_j
+    \frac{g_i g_j}{r_{ij}^4}
+    \Big[\big( (\bm{s}_i\cdot\bm{s}_j) 
+    -5(\bm{e}_{ij}\cdot\bm{s}_i)
+    (\bm{e}_{ij}\cdot\bm{s}_j)\big) \bm{e}_{ij}+
+    \big(
+    (\bm{e}_{ij}\cdot\bm{s}_i)\bm{s}_j+
+    (\bm{e}_{ij}\cdot\bm{s}_j)\bm{s}_i
+    \big)
+    \Big]
+    \nonumber
+  \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/pair_spin_long_range_magforce.jpg b/doc/src/Eqs/pair_spin_long_range_magforce.jpg
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HcmV?d00001

diff --git a/doc/src/Eqs/pair_spin_long_range_magforce.tex b/doc/src/Eqs/pair_spin_long_range_magforce.tex
new file mode 100644
index 0000000000..ad40cf9d8b
--- /dev/null
+++ b/doc/src/Eqs/pair_spin_long_range_magforce.tex
@@ -0,0 +1,17 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,graphics,bm,setspace}
+
+\begin{document}
+\begin{varwidth}{50in}
+  \begin{equation}
+    \bm{\omega}_i = 
+    \frac{\mu_0 (\mu_B)^2}{4\pi\hbar}\sum_{j}
+    \frac{g_i g_j}{r_{ij}^3}
+    \, \Big(
+    3\,(\bm{e}_{ij}\cdot\bm{s}_{j})\bm{e}_{ij}
+    -\bm{s}_{j} \Big) \nonumber
+  \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/pair_spin_long.txt b/doc/src/pair_spin_long.txt
new file mode 100644
index 0000000000..c5b4a7b33e
--- /dev/null
+++ b/doc/src/pair_spin_long.txt
@@ -0,0 +1,84 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+pair_style spin/long command :h3
+
+[Syntax:]
+
+pair_style spin/long cutoff (cutoff)
+
+cutoff = global cutoff pair (distance in metal units) :ulb,l
+:ule
+
+[Examples:]
+
+pair_style spin/long 10.0
+pair_coeff * * long 10.0
+pair_coeff 2 3 long 8.0 :pre
+
+[Description:]
+
+Style {pair/spin/long} computes interactions between pairs of particles
+that each have a magnetic spin.  
+
+:c,image(Eqs/pair_spin_long_range.jpg)
+
+where si and sj are two magnetic spins of two particles with Lande factors 
+gi and gj respectively, eij = (ri - rj)/|ri-rj| is the unit vector between 
+sites i and j, mu0 the vacuum permeability, muB the Bohr magneton (muB = 
+5.788 eV/T in metal units). 
+
+Style {pair/spin/long} computes magnetic precession vectors:
+
+:c,image(Eqs/pair_spin_long_range_magforce.jpg)
+
+with h the Planck constant (in metal units), and a mechanical force:
+
+:c,image(Eqs/pair_spin_long_range_force.jpg)
+
+
+The following coefficient must be defined for each pair of atoms
+types via the "pair_coeff"_pair_coeff.html command as in the examples
+above, or in the data file or restart files read by the
+"read_data"_read_data.html or "read_restart"_read_restart.html
+commands, or by mixing as described below:
+
+rc (distance units) :ul
+
+with rc is the radius cutoff of the short-range component of the 
+long-range interaction (see "(Cerda)"_#Cerda1 for more
+explanation).  
+
+:line
+
+[Restrictions:]
+
+The {pair/spin/long} style is part of the SPIN package. It is only 
+enabled if LAMMPS was built with that package. See the 
+"Making LAMMPS"_Section_start.html#start_3 section for more info.
+
+The {pair/spin/long} style computes the short-range component of
+the dipole-dipole interaction. The functions evaluating the 
+long-range component are part of the KSPACE package.
+They can be enabled only if LAMMPS was built with that package.
+
+[Related commands:]
+
+"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html, 
+
+[Default:] none
+
+:line
+
+:link(Tranchida6)
+[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
+Journal of Computational Physics, (2018).
+
+:link(Cerda1)
+[(Cerda)] Cerda, Ballenegger, Lenz, and Holm, J Chem Phys, 129(23), 
+234104 (2008).
diff --git a/src/KSPACE/pppm_spin.cpp b/src/KSPACE/pppm_dipole.cpp
similarity index 67%
rename from src/KSPACE/pppm_spin.cpp
rename to src/KSPACE/pppm_dipole.cpp
index 9b59f9cd7b..a03f5b9980 100644
--- a/src/KSPACE/pppm_spin.cpp
+++ b/src/KSPACE/pppm_dipole.cpp
@@ -21,7 +21,7 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cmath>
-#include "pppm_spin.h"
+#include "pppm_dipole.h"
 #include "atom.h"
 #include "comm.h"
 #include "gridcomm.h"
@@ -50,8 +50,8 @@ using namespace MathSpecial;
 #define SMALL 0.00001
 #define EPS_HOC 1.0e-7
 
-enum{REVERSE_SP};
-enum{FORWARD_SP,FORWARD_SP_PERATOM};
+enum{REVERSE_MU};
+enum{FORWARD_MU,FORWARD_MU_PERATOM};
 
 #ifdef FFT_SINGLE
 #define ZEROF 0.0f
@@ -63,34 +63,34 @@ enum{FORWARD_SP,FORWARD_SP_PERATOM};
 
 /* ---------------------------------------------------------------------- */
 
-PPPMSpin::PPPMSpin(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg),
-  densityx_brick_spin(NULL), densityy_brick_spin(NULL), 
-  densityz_brick_spin(NULL), ux_brick_spin(NULL), 
-  uy_brick_spin(NULL), uz_brick_spin(NULL), vdxx_brick_spin(NULL), 
-  vdxy_brick_spin(NULL), vdyy_brick_spin(NULL), 
-  vdxz_brick_spin(NULL), vdyz_brick_spin(NULL), 
-  vdzz_brick_spin(NULL), v0x_brick_spin(NULL), v1x_brick_spin(NULL), 
-  v2x_brick_spin(NULL), v3x_brick_spin(NULL), v4x_brick_spin(NULL), 
-  v5x_brick_spin(NULL), v0y_brick_spin(NULL), v1y_brick_spin(NULL), 
-  v2y_brick_spin(NULL), v3y_brick_spin(NULL), v4y_brick_spin(NULL), 
-  v5y_brick_spin(NULL), v0z_brick_spin(NULL), v1z_brick_spin(NULL), 
-  v2z_brick_spin(NULL), v3z_brick_spin(NULL), v4z_brick_spin(NULL), 
-  v5z_brick_spin(NULL), work3(NULL), work4(NULL), 
-  densityx_fft_spin(NULL), densityy_fft_spin(NULL), 
-  densityz_fft_spin(NULL)
+PPPMDipole::PPPMDipole(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg),
+  densityx_brick_dipole(NULL), densityy_brick_dipole(NULL), 
+  densityz_brick_dipole(NULL), ux_brick_dipole(NULL), 
+  uy_brick_dipole(NULL), uz_brick_dipole(NULL), vdxx_brick_dipole(NULL), 
+  vdxy_brick_dipole(NULL), vdyy_brick_dipole(NULL), 
+  vdxz_brick_dipole(NULL), vdyz_brick_dipole(NULL), 
+  vdzz_brick_dipole(NULL), v0x_brick_dipole(NULL), v1x_brick_dipole(NULL), 
+  v2x_brick_dipole(NULL), v3x_brick_dipole(NULL), v4x_brick_dipole(NULL), 
+  v5x_brick_dipole(NULL), v0y_brick_dipole(NULL), v1y_brick_dipole(NULL), 
+  v2y_brick_dipole(NULL), v3y_brick_dipole(NULL), v4y_brick_dipole(NULL), 
+  v5y_brick_dipole(NULL), v0z_brick_dipole(NULL), v1z_brick_dipole(NULL), 
+  v2z_brick_dipole(NULL), v3z_brick_dipole(NULL), v4z_brick_dipole(NULL), 
+  v5z_brick_dipole(NULL), work3(NULL), work4(NULL), 
+  densityx_fft_dipole(NULL), densityy_fft_dipole(NULL), 
+  densityz_fft_dipole(NULL)
 {
-  spinflag = 1;
+  dipoleflag = 1;
   group_group_enable = 0;
 
-  cg_spin = NULL;
-  cg_peratom_spin = NULL;
+  cg_dipole = NULL;
+  cg_peratom_dipole = NULL;
 }
 
 /* ----------------------------------------------------------------------
    free all memory
 ------------------------------------------------------------------------- */
 
-PPPMSpin::~PPPMSpin()
+PPPMDipole::~PPPMDipole()
 {
   if (copymode) return;
 
@@ -99,23 +99,26 @@ PPPMSpin::~PPPMSpin()
   fft1 = NULL;
   fft2 = NULL;
   remap = NULL;
-  cg_spin = NULL;
+  cg_dipole = NULL;
 }
 
 /* ----------------------------------------------------------------------
    called once before run
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::init()
+void PPPMDipole::init()
 {
   if (me == 0) {
-    if (screen) fprintf(screen,"PPPMSpin initialization ...\n");
-    if (logfile) fprintf(logfile,"PPPMSpin initialization ...\n");
+    if (screen) fprintf(screen,"PPPMDipole initialization ...\n");
+    if (logfile) fprintf(logfile,"PPPMDipole initialization ...\n");
   }
 
   // error check
 
-  spinflag = atom->sp?1:0;
+  dipoleflag = atom->mu?1:0;
+  qsum_qsq(0);
+  if (dipoleflag && q2)
+    error->all(FLERR,"Cannot (yet) uses charges with Kspace style PPPMDipole");
 
   triclinic_check();
 
@@ -123,30 +126,30 @@ void PPPMSpin::init()
     error->all(FLERR,"Must redefine kspace_style after changing to triclinic box");
 
   if (domain->dimension == 2) error->all(FLERR,
-                                         "Cannot use PPPMSpin with 2d simulation");
+                                         "Cannot use PPPMDipole with 2d simulation");
   if (comm->style != 0)
-    error->universe_all(FLERR,"PPPMSpin can only currently be used with "
+    error->universe_all(FLERR,"PPPMDipole can only currently be used with "
                         "comm_style brick");
 
-  if (!atom->sp) error->all(FLERR,"Kspace style requires atom attribute sp");
+  if (!atom->mu) error->all(FLERR,"Kspace style requires atom attribute mu");
 
-  if (atom->sp && differentiation_flag == 1) error->all(FLERR,"Cannot (yet) use kspace_modify diff"
-       " ad with spins");
+  if (atom->mu && differentiation_flag == 1) error->all(FLERR,"Cannot (yet) use kspace_modify diff"
+       " ad with dipoles");
 
-  if (spinflag && strcmp(update->unit_style,"metal") != 0)
-    error->all(FLERR,"'metal' units have to be used with spins");
+  if (dipoleflag && strcmp(update->unit_style,"electron") == 0)
+    error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles");
 
   if (slabflag == 0 && domain->nonperiodic > 0)
-    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPMSpin");
+    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPMDipole");
   if (slabflag) {
     if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
         domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
-      error->all(FLERR,"Incorrect boundaries with slab PPPMSpin");
+      error->all(FLERR,"Incorrect boundaries with slab PPPMDipole");
   }
 
   if (order < 2 || order > MAXORDER) {
     char str[128];
-    sprintf(str,"PPPMSpin order cannot be < 2 or > than %d",MAXORDER);
+    sprintf(str,"PPPMDipole order cannot be < 2 or > than %d",MAXORDER);
     error->all(FLERR,str);
   }
 
@@ -154,7 +157,7 @@ void PPPMSpin::init()
 
   triclinic = domain->triclinic;
   if (triclinic)
-    error->all(FLERR,"Cannot yet use triclinic cells with PPPMSpin");
+    error->all(FLERR,"Cannot yet use triclinic cells with PPPMDipole");
 
   pair_check();
 
@@ -167,21 +170,17 @@ void PPPMSpin::init()
   // kspace TIP4P not yet supported
 
   if (tip4pflag)
-    error->all(FLERR,"Cannot yet use TIP4P with PPPMSpin");
+    error->all(FLERR,"Cannot yet use TIP4P with PPPMDipole");
+
+  // compute qsum & qsqsum and warn if not charge-neutral
 
   scale = 1.0;
-  hbar = force->hplanck/MY_2PI;         // eV/(rad.THz)
-  mub = 5.78901e-5;                     // in eV/T
-  mu_0 = 1.2566370614e-6;               // in T.m/A
-  mub2mu0 = mub * mub * mu_0;           // in eV
-  mub2mu0hbinv = mub2mu0 / hbar;        // in rad.THz
-  spsum_spsq();
+  qqrd2e = force->qqrd2e;
+  musum_musq();
   natoms_original = atom->natoms;
 
   // set accuracy (force units) from accuracy_relative or accuracy_absolute
 
-  // is two_charge_force still relevant for spin systems?
-
   if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
   else accuracy = accuracy_relative * two_charge_force;
 
@@ -203,11 +202,11 @@ void PPPMSpin::init()
 
   while (order >= minorder) {
     if (iteration && me == 0)
-      error->warning(FLERR,"Reducing PPPMSpin order b/c stencil extends "
+      error->warning(FLERR,"Reducing PPPMDipole order b/c stencil extends "
                      "beyond nearest neighbor processor");
 
     compute_gf_denom();
-    set_grid_global();
+    set_grid_global(mu2);
     set_grid_local();
     if (overlap_allowed) break;
 
@@ -224,9 +223,9 @@ void PPPMSpin::init()
     iteration++;
   }
 
-  if (order < minorder) error->all(FLERR,"PPPMSpin order < minimum allowed order");
+  if (order < minorder) error->all(FLERR,"PPPMDipole order < minimum allowed order");
   if (!overlap_allowed && cgtmp->ghost_overlap())
-    error->all(FLERR,"PPPMSpin grid stencil extends "
+    error->all(FLERR,"PPPMDipole grid stencil extends "
                "beyond nearest neighbor processor");
   if (cgtmp) delete cgtmp;
 
@@ -236,7 +235,7 @@ void PPPMSpin::init()
 
   // calculate the final accuracy
 
-  double estimated_accuracy = final_accuracy_spin();
+  double estimated_accuracy = final_accuracy_dipole(mu2);
 
   // print stats
 
@@ -282,10 +281,10 @@ void PPPMSpin::init()
   // don't invoke allocate peratom(), will be allocated when needed
 
   allocate();
-  cg_spin->ghost_notify();
-  cg_spin->setup();
+  cg_dipole->ghost_notify();
+  cg_dipole->setup();
 
-  // pre-compute Green's function denominator expansion
+  // pre-compute Green's function denomiator expansion
   // pre-compute 1d charge distribution coefficients
 
   compute_gf_denom();
@@ -293,27 +292,27 @@ void PPPMSpin::init()
 }
 
 /* ----------------------------------------------------------------------
-   adjust PPPMSpin coeffs, called initially and whenever volume has changed
+   adjust PPPMDipole coeffs, called initially and whenever volume has changed
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::setup()
+void PPPMDipole::setup()
 {
   // perform some checks to avoid illegal boundaries with read_data
 
   if (slabflag == 0 && domain->nonperiodic > 0)
-    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPMSpin");
+    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPMDipole");
   if (slabflag) {
     if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
         domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
-      error->all(FLERR,"Incorrect boundaries with slab PPPMSpin");
+      error->all(FLERR,"Incorrect boundaries with slab PPPMDipole");
   }
 
   int i,j,k,n;
   double *prd;
 
   // volume-dependent factors
-  // adjust z dimension for 2d slab PPPMSpin
-  // z dimension for 3d PPPMSpin is zprd since slab_volfactor = 1.0
+  // adjust z dimension for 2d slab PPPMDipole
+  // z dimension for 3d PPPMDipole is zprd since slab_volfactor = 1.0
 
   prd = domain->prd;
   double xprd = prd[0];
@@ -381,7 +380,7 @@ void PPPMSpin::setup()
     }
   }
 
-  compute_gf_spin();
+  compute_gf_dipole();
 }
 
 /* ----------------------------------------------------------------------
@@ -389,7 +388,7 @@ void PPPMSpin::setup()
    called by fix balance b/c it changed sizes of processor sub-domains
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::setup_grid()
+void PPPMDipole::setup_grid()
 {
   // free all arrays previously allocated
 
@@ -406,11 +405,11 @@ void PPPMSpin::setup_grid()
 
   allocate();
 
-  cg_spin->ghost_notify();
-  if (overlap_allowed == 0 && cg_spin->ghost_overlap())
-    error->all(FLERR,"PPPMSpin grid stencil extends "
+  cg_dipole->ghost_notify();
+  if (overlap_allowed == 0 && cg_dipole->ghost_overlap())
+    error->all(FLERR,"PPPMDipole grid stencil extends "
                "beyond nearest neighbor processor");
-  cg_spin->setup();
+  cg_dipole->setup();
 
   // pre-compute Green's function denomiator expansion
   // pre-compute 1d charge distribution coefficients
@@ -424,10 +423,10 @@ void PPPMSpin::setup_grid()
 }
 
 /* ----------------------------------------------------------------------
-   compute the PPPMSpin long-range force, energy, virial
+   compute the PPPMDipole long-range force, energy, virial
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::compute(int eflag, int vflag)
+void PPPMDipole::compute(int eflag, int vflag)
 {
   int i,j;
 
@@ -440,20 +439,20 @@ void PPPMSpin::compute(int eflag, int vflag)
 
   if (evflag_atom && !peratom_allocate_flag) {
     allocate_peratom();
-    cg_peratom_spin->ghost_notify();
-    cg_peratom_spin->setup();
+    cg_peratom_dipole->ghost_notify();
+    cg_peratom_dipole->setup();
   }
 
   // if atom count has changed, update qsum and qsqsum
 
   if (atom->natoms != natoms_original) {
-    spsum_spsq();
+    musum_musq();
     natoms_original = atom->natoms;
   }
 
-  // return if there are no spins
+  // return if there are no dipoles
 
-  if (spsqsum == 0.0) return;
+  if (musqsum == 0.0) return;
 
   // convert atoms from box to lamda coords
 
@@ -464,51 +463,51 @@ void PPPMSpin::compute(int eflag, int vflag)
   if (atom->nmax > nmax) {
     memory->destroy(part2grid);
     nmax = atom->nmax;
-    memory->create(part2grid,nmax,3,"pppm_spin:part2grid");
+    memory->create(part2grid,nmax,3,"pppm_dipole:part2grid");
   }
 
   // find grid points for all my particles
-  // map my particle charge onto my local 3d on-grid density
+  // map my particle charge onto my local 3d density grid
 
   particle_map();
-  make_rho_spin();
+  make_rho_dipole();
 
   // all procs communicate density values from their ghost cells
   //   to fully sum contribution in their 3d bricks
   // remap from 3d decomposition to FFT decomposition
 
-  cg_spin->reverse_comm(this,REVERSE_SP);
-  brick2fft_spin();
+  cg_dipole->reverse_comm(this,REVERSE_MU);
+  brick2fft_dipole();
 
   // compute potential gradient on my FFT grid and
   //   portion of e_long on this proc's FFT grid
   // return gradients (electric fields) in 3d brick decomposition
   // also performs per-atom calculations via poisson_peratom()
 
-  poisson_ik_spin();
+  poisson_ik_dipole();
 
   // all procs communicate E-field values
   // to fill ghost cells surrounding their 3d bricks
 
-  cg_spin->forward_comm(this,FORWARD_SP);
+  cg_dipole->forward_comm(this,FORWARD_MU);
 
   // extra per-atom energy/virial communication
 
   if (evflag_atom) {
-    cg_peratom_spin->forward_comm(this,FORWARD_SP_PERATOM);
+    cg_peratom_dipole->forward_comm(this,FORWARD_MU_PERATOM);
   }
 
   // calculate the force on my particles
 
-  fieldforce_ik_spin();
+  fieldforce_ik_dipole();
 
   // extra per-atom energy/virial communication
 
-  if (evflag_atom) fieldforce_peratom_spin();
+  if (evflag_atom) fieldforce_peratom_dipole();
 
   // sum global energy across procs and add in volume-dependent term
 
-  const double spscale = mub2mu0 * scale;
+  const double qscale = qqrd2e * scale;
   const double g3 = g_ewald*g_ewald*g_ewald;
 
   if (eflag_global) {
@@ -517,8 +516,8 @@ void PPPMSpin::compute(int eflag, int vflag)
     energy = energy_all;
 
     energy *= 0.5*volume;
-    energy -= spsqsum*2.0*g3/3.0/MY_PIS;
-    energy *= spscale;
+    energy -= musqsum*2.0*g3/3.0/MY_PIS;
+    energy *= qscale;
   }
 
   // sum global virial across procs
@@ -526,32 +525,29 @@ void PPPMSpin::compute(int eflag, int vflag)
   if (vflag_global) {
     double virial_all[6];
     MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
-    for (i = 0; i < 6; i++) virial[i] = 0.5*spscale*volume*virial_all[i];
+    for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
   }
 
   // per-atom energy/virial
   // energy includes self-energy correction
 
   if (evflag_atom) {
-    double **sp = atom->sp;
-    double spx,spy,spz;
+    double *q = atom->q;
+    double **mu = atom->mu;
     int nlocal = atom->nlocal;
     int ntotal = nlocal;
 
     if (eflag_atom) {
       for (i = 0; i < nlocal; i++) {
-	spx = sp[i][0]*sp[i][3];
-	spy = sp[i][1]*sp[i][3];
-	spz = sp[i][2]*sp[i][3];
         eatom[i] *= 0.5;
-        eatom[i] -= (spx*spx + spy*spy + spz*spz)*2.0*g3/3.0/MY_PIS;
-        eatom[i] *= spscale;
+        eatom[i] -= (mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2])*2.0*g3/3.0/MY_PIS;
+        eatom[i] *= qscale;
       }
     }
 
     if (vflag_atom) {
       for (i = 0; i < ntotal; i++)
-        for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*spscale;
+        for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*qscale;
     }
   }
 
@@ -564,59 +560,59 @@ void PPPMSpin::compute(int eflag, int vflag)
    allocate memory that depends on # of K-vectors and order
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::allocate()
+void PPPMDipole::allocate()
 {
-  memory->create3d_offset(densityx_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:densityx_brick_spin");
-  memory->create3d_offset(densityy_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:densityy_brick_spin");
-  memory->create3d_offset(densityz_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:densityz_brick_spin");
+  memory->create3d_offset(densityx_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:densityx_brick_dipole");
+  memory->create3d_offset(densityy_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:densityy_brick_dipole");
+  memory->create3d_offset(densityz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:densityz_brick_dipole");
 
-  memory->create(densityx_fft_spin,nfft_both,"pppm_spin:densityy_fft_spin");
-  memory->create(densityy_fft_spin,nfft_both,"pppm_spin:densityy_fft_spin");
-  memory->create(densityz_fft_spin,nfft_both,"pppm_spin:densityz_fft_spin");
+  memory->create(densityx_fft_dipole,nfft_both,"pppm_dipole:densityy_fft_dipole");
+  memory->create(densityy_fft_dipole,nfft_both,"pppm_dipole:densityy_fft_dipole");
+  memory->create(densityz_fft_dipole,nfft_both,"pppm_dipole:densityz_fft_dipole");
 
-  memory->create(greensfn,nfft_both,"pppm_spin:greensfn");
-  memory->create(work1,2*nfft_both,"pppm_spin:work1");
-  memory->create(work2,2*nfft_both,"pppm_spin:work2");
-  memory->create(work3,2*nfft_both,"pppm_spin:work3");
-  memory->create(work4,2*nfft_both,"pppm_spin:work4");
-  memory->create(vg,nfft_both,6,"pppm_spin:vg");
+  memory->create(greensfn,nfft_both,"pppm_dipole:greensfn");
+  memory->create(work1,2*nfft_both,"pppm_dipole:work1");
+  memory->create(work2,2*nfft_both,"pppm_dipole:work2");
+  memory->create(work3,2*nfft_both,"pppm_dipole:work3");
+  memory->create(work4,2*nfft_both,"pppm_dipole:work4");
+  memory->create(vg,nfft_both,6,"pppm_dipole:vg");
 
-  memory->create1d_offset(fkx,nxlo_fft,nxhi_fft,"pppm_spin:fkx");
-  memory->create1d_offset(fky,nylo_fft,nyhi_fft,"pppm_spin:fky");
-  memory->create1d_offset(fkz,nzlo_fft,nzhi_fft,"pppm_spin:fkz");
+  memory->create1d_offset(fkx,nxlo_fft,nxhi_fft,"pppm_dipole:fkx");
+  memory->create1d_offset(fky,nylo_fft,nyhi_fft,"pppm_dipole:fky");
+  memory->create1d_offset(fkz,nzlo_fft,nzhi_fft,"pppm_dipole:fkz");
 
-  memory->create3d_offset(ux_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:ux_brick_spin");
-  memory->create3d_offset(uy_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:uy_brick_spin");
-  memory->create3d_offset(uz_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:uz_brick_spin");
+  memory->create3d_offset(ux_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:ux_brick_dipole");
+  memory->create3d_offset(uy_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:uy_brick_dipole");
+  memory->create3d_offset(uz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:uz_brick_dipole");
 
-  memory->create3d_offset(vdxx_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:vdxx_brick_spin");
-  memory->create3d_offset(vdxy_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:vdxy_brick_spin");
-  memory->create3d_offset(vdyy_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:vdyy_brick_spin");
-  memory->create3d_offset(vdxz_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:vdxz_brick_spin");
-  memory->create3d_offset(vdyz_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:vdyz_brick_spin");
-  memory->create3d_offset(vdzz_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:vdzz_brick_spin");
+  memory->create3d_offset(vdxx_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:vdxx_brick_dipole");
+  memory->create3d_offset(vdxy_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:vdxy_brick_dipole");
+  memory->create3d_offset(vdyy_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:vdyy_brick_dipole");
+  memory->create3d_offset(vdxz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:vdxz_brick_dipole");
+  memory->create3d_offset(vdyz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:vdyz_brick_dipole");
+  memory->create3d_offset(vdzz_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:vdzz_brick_dipole");
 
   // summation coeffs
 
   order_allocated = order;
-  memory->create(gf_b,order,"pppm_spin:gf_b");
-  memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm_spin:rho1d");
-  memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm_spin:drho1d");
-  memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm_spin:rho_coeff");
+  memory->create(gf_b,order,"pppm_dipole:gf_b");
+  memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm_dipole:rho1d");
+  memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm_dipole:drho1d");
+  memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm_dipole:rho_coeff");
   memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2,
-                          "pppm_spin:drho_coeff");
+                          "pppm_dipole:drho_coeff");
 
   // create 2 FFTs and a Remap
   // 1st FFT keeps data in FFT decompostion
@@ -644,7 +640,7 @@ void PPPMSpin::allocate()
 
   int (*procneigh)[2] = comm->procneigh;
 
-  cg_spin = new GridComm(lmp,world,9,3,
+  cg_dipole = new GridComm(lmp,world,9,3,
                            nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
                            nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
                            procneigh[0][0],procneigh[0][1],procneigh[1][0],
@@ -655,26 +651,26 @@ void PPPMSpin::allocate()
    deallocate memory that depends on # of K-vectors and order
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::deallocate()
+void PPPMDipole::deallocate()
 {
-  memory->destroy3d_offset(densityx_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(densityy_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(densityz_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(densityx_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(densityy_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(densityz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
 
-  memory->destroy3d_offset(ux_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(uy_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(uz_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(ux_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(uy_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(uz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
 
-  memory->destroy3d_offset(vdxx_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(vdxy_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(vdyy_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(vdxz_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(vdyz_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(vdzz_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdxx_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdxy_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdyy_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdxz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdyz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(vdzz_brick_dipole,nzlo_out,nylo_out,nxlo_out);
 
-  memory->destroy(densityx_fft_spin);
-  memory->destroy(densityy_fft_spin);
-  memory->destroy(densityz_fft_spin);
+  memory->destroy(densityx_fft_dipole);
+  memory->destroy(densityy_fft_dipole);
+  memory->destroy(densityz_fft_dipole);
 
   memory->destroy(greensfn);
   memory->destroy(work1);
@@ -696,61 +692,61 @@ void PPPMSpin::deallocate()
   delete fft1;
   delete fft2;
   delete remap;
-  delete cg_spin;
+  delete cg_dipole;
 }
 
 /* ----------------------------------------------------------------------
    allocate per-atom memory that depends on # of K-vectors and order
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::allocate_peratom()
+void PPPMDipole::allocate_peratom()
 {
   peratom_allocate_flag = 1;
 
-  memory->create3d_offset(v0x_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v0x_brick_spin");
-  memory->create3d_offset(v1x_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v1x_brick_spin");
-  memory->create3d_offset(v2x_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v2x_brick_spin");
-  memory->create3d_offset(v3x_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v3x_brick_spin");
-  memory->create3d_offset(v4x_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v4x_brick_spin");
-  memory->create3d_offset(v5x_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v5x_brick_spin");
+  memory->create3d_offset(v0x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v0x_brick_dipole");
+  memory->create3d_offset(v1x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v1x_brick_dipole");
+  memory->create3d_offset(v2x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v2x_brick_dipole");
+  memory->create3d_offset(v3x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v3x_brick_dipole");
+  memory->create3d_offset(v4x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v4x_brick_dipole");
+  memory->create3d_offset(v5x_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v5x_brick_dipole");
 
-  memory->create3d_offset(v0y_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v0y_brick_spin");
-  memory->create3d_offset(v1y_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v1y_brick_spin");
-  memory->create3d_offset(v2y_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v2y_brick_spin");
-  memory->create3d_offset(v3y_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v3y_brick_spin");
-  memory->create3d_offset(v4y_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v4y_brick_spin");
-  memory->create3d_offset(v5y_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v5y_brick_spin");
+  memory->create3d_offset(v0y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v0y_brick_dipole");
+  memory->create3d_offset(v1y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v1y_brick_dipole");
+  memory->create3d_offset(v2y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v2y_brick_dipole");
+  memory->create3d_offset(v3y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v3y_brick_dipole");
+  memory->create3d_offset(v4y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v4y_brick_dipole");
+  memory->create3d_offset(v5y_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v5y_brick_dipole");
 
-  memory->create3d_offset(v0z_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v0z_brick_spin");
-  memory->create3d_offset(v1z_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v1z_brick_spin");
-  memory->create3d_offset(v2z_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v2z_brick_spin");
-  memory->create3d_offset(v3z_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v3z_brick_spin");
-  memory->create3d_offset(v4z_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v4z_brick_spin");
-  memory->create3d_offset(v5z_brick_spin,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm_spin:v5z_brick_spin");
+  memory->create3d_offset(v0z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v0z_brick_dipole");
+  memory->create3d_offset(v1z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v1z_brick_dipole");
+  memory->create3d_offset(v2z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v2z_brick_dipole");
+  memory->create3d_offset(v3z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v3z_brick_dipole");
+  memory->create3d_offset(v4z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v4z_brick_dipole");
+  memory->create3d_offset(v5z_brick_dipole,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm_dipole:v5z_brick_dipole");
 
   // create ghost grid object for rho and electric field communication
 
   int (*procneigh)[2] = comm->procneigh;
 
-  cg_peratom_spin =
+  cg_peratom_dipole =
     new GridComm(lmp,world,18,1,
                  nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
                  nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
@@ -762,44 +758,44 @@ void PPPMSpin::allocate_peratom()
    deallocate per-atom memory that depends on # of K-vectors and order
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::deallocate_peratom()
+void PPPMDipole::deallocate_peratom()
 {
   peratom_allocate_flag = 0;
 
-  memory->destroy3d_offset(v0x_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v1x_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v2x_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v3x_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v4x_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v5x_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v0x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v1x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v2x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v3x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v4x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v5x_brick_dipole,nzlo_out,nylo_out,nxlo_out);
 
-  memory->destroy3d_offset(v0y_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v1y_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v2y_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v3y_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v4y_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v5y_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v0y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v1y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v2y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v3y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v4y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v5y_brick_dipole,nzlo_out,nylo_out,nxlo_out);
 
-  memory->destroy3d_offset(v0z_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v1z_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v2z_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v3z_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v4z_brick_spin,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v5z_brick_spin,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v0z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v1z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v2z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v3z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v4z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v5z_brick_dipole,nzlo_out,nylo_out,nxlo_out);
 
-  delete cg_peratom_spin;
+  delete cg_peratom_dipole;
 }
 
 /* ----------------------------------------------------------------------
-   set global size of PPPMSpin grid = nx,ny,nz_pppm
+   set global size of PPPMDipole grid = nx,ny,nz_pppm
    used for charge accumulation, FFTs, and electric field interpolation
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::set_grid_global()
+void PPPMDipole::set_grid_global(double dipole2)
 {
   // use xprd,yprd,zprd
-  // adjust z dimension for 2d slab PPPMSpin
-  // 3d PPPMSpin just uses zprd since slab_volfactor = 1.0
+  // adjust z dimension for 2d slab PPPMDipole
+  // 3d PPPMDipole just uses zprd since slab_volfactor = 1.0
 
   double xprd = domain->xprd;
   double yprd = domain->yprd;
@@ -817,14 +813,16 @@ void PPPMSpin::set_grid_global()
   if (!gewaldflag) {
     if (accuracy <= 0.0)
       error->all(FLERR,"KSpace accuracy must be > 0");
-    if (sp2 == 0.0)
-     error->all(FLERR,"Must use kspace_modify gewald for systems with no spins");
+    //if (mu2 == 0.0)
+    if (dipole2 == 0.0)
+     error->all(FLERR,"Must use kspace_modify gewald for systems with no dipoles");
     g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
     //Try Newton Solver
     double g_ewald_new =
-      find_gewald_spin(g_ewald,cutoff,natoms,xprd*yprd*zprd,sp2);
+      find_gewald_dipole(g_ewald,cutoff,natoms,xprd*yprd*zprd,dipole2);
+      //find_gewald_dipole(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2);
     if (g_ewald_new > 0.0) g_ewald = g_ewald_new;
-    else error->warning(FLERR,"PPPMSpin spin Newton solver failed, "
+    else error->warning(FLERR,"PPPMDipole dipole Newton solver failed, "
                         "using old method to estimate g_ewald");
   }
 
@@ -864,7 +862,7 @@ void PPPMSpin::set_grid_global()
       nzlo_fft = me_z*nz_pppm/npez_fft;
       nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
 
-      double df_kspace = compute_df_kspace_spin();
+      double df_kspace = compute_df_kspace_dipole(dipole2);
 
       count++;
 
@@ -889,31 +887,32 @@ void PPPMSpin::set_grid_global()
   h_z = zprd_slab/nz_pppm;
 
   if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET)
-    error->all(FLERR,"PPPMSpin grid is too large");
+    error->all(FLERR,"PPPMDipole grid is too large");
 }
 
 
 /* ----------------------------------------------------------------------
-   compute estimated kspace force error for spins
+   compute estimated kspace force error for dipoles
 ------------------------------------------------------------------------- */
 
-double PPPMSpin::compute_df_kspace_spin()
+double PPPMDipole::compute_df_kspace_dipole(double dipole2)
 {
   double xprd = domain->xprd;
   double yprd = domain->yprd;
   double zprd = domain->zprd;
   double zprd_slab = zprd*slab_volfactor;
   bigint natoms = atom->natoms;
-  double qopt = compute_qopt_spin();
-  double df_kspace = sqrt(qopt/natoms)*sp2/(3.0*xprd*yprd*zprd_slab);
+  double qopt = compute_qopt_dipole();
+  //double df_kspace = sqrt(qopt/natoms)*mu2/(3.0*xprd*yprd*zprd_slab);
+  double df_kspace = sqrt(qopt/natoms)*dipole2/(3.0*xprd*yprd*zprd_slab);
   return df_kspace;
 }
 
 /* ----------------------------------------------------------------------
-   compute qopt for spins with ik differentiation
+   compute qopt for dipoles with ik differentiation
 ------------------------------------------------------------------------- */
 
-double PPPMSpin::compute_qopt_spin()
+double PPPMDipole::compute_qopt_dipole()
 {
   double qopt = 0.0;
   const double * const prd = domain->prd;
@@ -984,7 +983,7 @@ double PPPMSpin::compute_qopt_spin()
 
                 dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
                 dot2 = qx*qx + qy*qy + qz*qz;
-                //dot1 = dot1*dot1*dot1; // power of 3 for spin forces
+                //dot1 = dot1*dot1*dot1; // power of 3 for dipole forces
                 //dot2 = dot2*dot2*dot2;
                 u1 = sx*sy*sz;
                 const double w2 = wx*wy*wz;
@@ -1009,7 +1008,7 @@ double PPPMSpin::compute_qopt_spin()
    pre-compute modified (Hockney-Eastwood) Coulomb Green's function
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::compute_gf_spin()
+void PPPMDipole::compute_gf_dipole()
 {
   const double * const prd = domain->prd;
 
@@ -1102,34 +1101,34 @@ void PPPMSpin::compute_gf_spin()
    calculate f(x) for use in Newton-Raphson solver
 ------------------------------------------------------------------------- */
 
-double PPPMSpin::newton_raphson_f()
-{
-  double xprd = domain->xprd;
-  double yprd = domain->yprd;
-  double zprd = domain->zprd;
-  bigint natoms = atom->natoms;
-
-  double df_rspace,df_kspace;
-  double vol = xprd*yprd*zprd;
-  double a = cutoff*g_ewald;
-  double rg2 = a*a;
-  double rg4 = rg2*rg2;
-  double rg6 = rg4*rg2;
-  double Cc = 4.0*rg4 + 6.0*rg2 + 3.0;
-  double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0;
-  df_rspace = (sp2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
-      sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * exp(-rg2));
-  df_kspace = compute_df_kspace_spin();
-
-  return df_rspace - df_kspace;
-}
+//double PPPMDipole::newton_raphson_f()
+//{
+//  double xprd = domain->xprd;
+//  double yprd = domain->yprd;
+//  double zprd = domain->zprd;
+//  bigint natoms = atom->natoms;
+//
+//  double df_rspace,df_kspace;
+//  double vol = xprd*yprd*zprd;
+//  double a = cutoff*g_ewald;
+//  double rg2 = a*a;
+//  double rg4 = rg2*rg2;
+//  double rg6 = rg4*rg2;
+//  double Cc = 4.0*rg4 + 6.0*rg2 + 3.0;
+//  double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0;
+//  df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
+//      sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * exp(-rg2));
+//  df_kspace = compute_df_kspace_dipole();
+//
+//  return df_rspace - df_kspace;
+//}
 
 /* ----------------------------------------------------------------------
-   find g_ewald parameter for spins based on desired accuracy
+   find g_ewald parameter for dipoles based on desired accuracy
    using a Newton-Raphson solver
 ------------------------------------------------------------------------- */
 
-double PPPMSpin::find_gewald_spin(double x, double Rc,
+double PPPMDipole::find_gewald_dipole(double x, double Rc,
                               bigint natoms, double vol, double b2)
 {
   double dx,tol;
@@ -1141,7 +1140,7 @@ double PPPMSpin::find_gewald_spin(double x, double Rc,
   //Begin algorithm
 
   for (int i = 0; i < maxit; i++) {
-    dx = newton_raphson_f_spin(x,Rc,natoms,vol,b2) / derivf_spin(x,Rc,natoms,vol,b2);
+    dx = newton_raphson_f_dipole(x,Rc,natoms,vol,b2) / derivf_dipole(x,Rc,natoms,vol,b2);
     x = x - dx; //Update x
     if (fabs(dx) < tol) return x;
     if (x < 0 || x != x) // solver failed
@@ -1151,10 +1150,10 @@ double PPPMSpin::find_gewald_spin(double x, double Rc,
 }
 
 /* ----------------------------------------------------------------------
-   calculate f(x) objective function for spins
+   calculate f(x) objective function for dipoles
  ------------------------------------------------------------------------- */
 
-double PPPMSpin::newton_raphson_f_spin(double x, double Rc, bigint
+double PPPMDipole::newton_raphson_f_dipole(double x, double Rc, bigint
 natoms, double vol, double b2)
 {
   double a = Rc*x;
@@ -1171,21 +1170,21 @@ natoms, double vol, double b2)
 }
 
 /* ----------------------------------------------------------------------
-   calculate numerical derivative f'(x) of objective function for spins
+   calculate numerical derivative f'(x) of objective function for dipoles
  ------------------------------------------------------------------------- */
 
-double PPPMSpin::derivf_spin(double x, double Rc,
+double PPPMDipole::derivf_dipole(double x, double Rc,
                          bigint natoms, double vol, double b2)
 {
   double h = 0.000001;  //Derivative step-size
-  return (newton_raphson_f_spin(x + h,Rc,natoms,vol,b2) - newton_raphson_f_spin(x,Rc,natoms,vol,b2)) / h;
+  return (newton_raphson_f_dipole(x + h,Rc,natoms,vol,b2) - newton_raphson_f_dipole(x,Rc,natoms,vol,b2)) / h;
 }
 
 /* ----------------------------------------------------------------------
    calculate the final estimate of the accuracy
 ------------------------------------------------------------------------- */
 
-double PPPMSpin::final_accuracy_spin()
+double PPPMDipole::final_accuracy_dipole(double dipole2)
 {
   double xprd = domain->xprd;
   double yprd = domain->yprd;
@@ -1194,7 +1193,7 @@ double PPPMSpin::final_accuracy_spin()
   bigint natoms = atom->natoms;
   if (natoms == 0) natoms = 1; // avoid division by zero
 
-  double df_kspace = compute_df_kspace_spin();
+  double df_kspace = compute_df_kspace_dipole(mu2);
 
   double a = cutoff*g_ewald;
   double rg2 = a*a;
@@ -1202,7 +1201,10 @@ double PPPMSpin::final_accuracy_spin()
   double rg6 = rg4*rg2;
   double Cc = 4.0*rg4 + 6.0*rg2 + 3.0;
   double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0;
-  double df_rspace = (sp2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
+  //double df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
+  //  sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) *
+  //  exp(-rg2));
+  double df_rspace = (dipole2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
     sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) *
     exp(-rg2));
 
@@ -1215,10 +1217,10 @@ double PPPMSpin::final_accuracy_spin()
    pre-compute Green's function denominator expansion coeffs, Gamma(2n)
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::compute_gf_denom()
+void PPPMDipole::compute_gf_denom()
 {
   if (gf_b) memory->destroy(gf_b);
-  memory->create(gf_b,order,"pppm_spin:gf_b");
+  memory->create(gf_b,order,"pppm_dipole:gf_b");
 
   int k,l,m;
 
@@ -1244,7 +1246,7 @@ void PPPMSpin::compute_gf_denom()
    in global grid
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::make_rho_spin()
+void PPPMDipole::make_rho_dipole()
 {
   int l,m,n,nx,ny,nz,mx,my,mz;
   FFT_SCALAR dx,dy,dz;
@@ -1254,11 +1256,11 @@ void PPPMSpin::make_rho_spin()
 
   // clear 3d density array
 
-  memset(&(densityx_brick_spin[nzlo_out][nylo_out][nxlo_out]),0,
+  memset(&(densityx_brick_dipole[nzlo_out][nylo_out][nxlo_out]),0,
          ngrid*sizeof(FFT_SCALAR));
-  memset(&(densityy_brick_spin[nzlo_out][nylo_out][nxlo_out]),0,
+  memset(&(densityy_brick_dipole[nzlo_out][nylo_out][nxlo_out]),0,
          ngrid*sizeof(FFT_SCALAR));
-  memset(&(densityz_brick_spin[nzlo_out][nylo_out][nxlo_out]),0,
+  memset(&(densityz_brick_dipole[nzlo_out][nylo_out][nxlo_out]),0,
          ngrid*sizeof(FFT_SCALAR));
 
   // loop over my charges, add their contribution to nearby grid points
@@ -1266,8 +1268,7 @@ void PPPMSpin::make_rho_spin()
   // (dx,dy,dz) = distance to "lower left" grid pt
   // (mx,my,mz) = global coords of moving stencil pt
 
-  double **sp = atom->sp;
-  double spx,spy,spz;
+  double **mu = atom->mu;
   double **x = atom->x;
   int nlocal = atom->nlocal;
 
@@ -1282,12 +1283,9 @@ void PPPMSpin::make_rho_spin()
 
     compute_rho1d(dx,dy,dz);
 
-    spx = sp[i][0]*sp[i][3];
-    spy = sp[i][1]*sp[i][3];
-    spz = sp[i][2]*sp[i][3];
-    z0 = delvolinv * spx;
-    z1 = delvolinv * spy;
-    z2 = delvolinv * spz;
+    z0 = delvolinv * mu[i][0];
+    z1 = delvolinv * mu[i][1];
+    z2 = delvolinv * mu[i][2];
     for (n = nlower; n <= nupper; n++) {
       mz = n+nz;
       y0 = z0*rho1d[2][n];
@@ -1300,9 +1298,9 @@ void PPPMSpin::make_rho_spin()
         x2 = y2*rho1d[1][m];
         for (l = nlower; l <= nupper; l++) {
           mx = l+nx;
-          densityx_brick_spin[mz][my][mx] += x0*rho1d[0][l];
-          densityy_brick_spin[mz][my][mx] += x1*rho1d[0][l];
-          densityz_brick_spin[mz][my][mx] += x2*rho1d[0][l];
+          densityx_brick_dipole[mz][my][mx] += x0*rho1d[0][l];
+          densityy_brick_dipole[mz][my][mx] += x1*rho1d[0][l];
+          densityz_brick_dipole[mz][my][mx] += x2*rho1d[0][l];
         }
       }
     }
@@ -1313,7 +1311,7 @@ void PPPMSpin::make_rho_spin()
    remap density from 3d brick decomposition to FFT decomposition
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::brick2fft_spin()
+void PPPMDipole::brick2fft_dipole()
 {
   int n,ix,iy,iz;
 
@@ -1325,36 +1323,36 @@ void PPPMSpin::brick2fft_spin()
   for (iz = nzlo_in; iz <= nzhi_in; iz++)
     for (iy = nylo_in; iy <= nyhi_in; iy++)
       for (ix = nxlo_in; ix <= nxhi_in; ix++) {
-        densityx_fft_spin[n] = densityx_brick_spin[iz][iy][ix];
-        densityy_fft_spin[n] = densityy_brick_spin[iz][iy][ix];
-        densityz_fft_spin[n] = densityz_brick_spin[iz][iy][ix];
+        densityx_fft_dipole[n] = densityx_brick_dipole[iz][iy][ix];
+        densityy_fft_dipole[n] = densityy_brick_dipole[iz][iy][ix];
+        densityz_fft_dipole[n] = densityz_brick_dipole[iz][iy][ix];
         n++;
       }
 
-  remap->perform(densityx_fft_spin,densityx_fft_spin,work1);
-  remap->perform(densityy_fft_spin,densityy_fft_spin,work1);
-  remap->perform(densityz_fft_spin,densityz_fft_spin,work1);
+  remap->perform(densityx_fft_dipole,densityx_fft_dipole,work1);
+  remap->perform(densityy_fft_dipole,densityy_fft_dipole,work1);
+  remap->perform(densityz_fft_dipole,densityz_fft_dipole,work1);
 }
 
 /* ----------------------------------------------------------------------
    FFT-based Poisson solver for ik
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::poisson_ik_spin()
+void PPPMDipole::poisson_ik_dipole()
 {
   int i,j,k,n,ii;
   double eng;
   double wreal,wimg;
 
-  // transform spin density (r -> k)
+  // transform dipole density (r -> k)
 
   n = 0;
   for (i = 0; i < nfft; i++) {
-    work1[n] = densityx_fft_spin[i];
+    work1[n] = densityx_fft_dipole[i];
     work1[n+1] = ZEROF;
-    work2[n] = densityy_fft_spin[i];
+    work2[n] = densityy_fft_dipole[i];
     work2[n+1] = ZEROF;
-    work3[n] = densityz_fft_spin[i];
+    work3[n] = densityz_fft_dipole[i];
     work3[n+1] = ZEROF;
     n += 2;
   }
@@ -1421,7 +1419,7 @@ void PPPMSpin::poisson_ik_spin()
 
   // extra FFTs for per-atom energy/virial
 
-  if (vflag_atom) poisson_peratom_spin();
+  if (vflag_atom) poisson_peratom_dipole();
 
   // compute electric potential
   // FFT leaves data in 3d brick decomposition
@@ -1443,7 +1441,7 @@ void PPPMSpin::poisson_ik_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        ux_brick_spin[k][j][i] = work4[n];
+        ux_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1464,7 +1462,7 @@ void PPPMSpin::poisson_ik_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        uy_brick_spin[k][j][i] = work4[n];
+        uy_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1485,7 +1483,7 @@ void PPPMSpin::poisson_ik_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        uz_brick_spin[k][j][i] = work4[n];
+        uz_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1506,7 +1504,7 @@ void PPPMSpin::poisson_ik_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdxx_brick_spin[k][j][i] = work4[n];
+        vdxx_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1527,7 +1525,7 @@ void PPPMSpin::poisson_ik_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdyy_brick_spin[k][j][i] = work4[n];
+        vdyy_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1548,7 +1546,7 @@ void PPPMSpin::poisson_ik_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdzz_brick_spin[k][j][i] = work4[n];
+        vdzz_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1569,7 +1567,7 @@ void PPPMSpin::poisson_ik_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdxy_brick_spin[k][j][i] = work4[n];
+        vdxy_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1590,7 +1588,7 @@ void PPPMSpin::poisson_ik_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdxz_brick_spin[k][j][i] = work4[n];
+        vdxz_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1611,7 +1609,7 @@ void PPPMSpin::poisson_ik_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdyz_brick_spin[k][j][i] = work4[n];
+        vdyz_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 }
@@ -1620,7 +1618,7 @@ void PPPMSpin::poisson_ik_spin()
    FFT-based Poisson solver for per-atom energy/virial
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::poisson_peratom_spin()
+void PPPMDipole::poisson_peratom_dipole()
 {
   int i,ii,j,k,n;
 
@@ -1647,7 +1645,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v0x_brick_spin[k][j][i] = work4[n];
+        v0x_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1670,7 +1668,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v0y_brick_spin[k][j][i] = work4[n];
+        v0y_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1693,7 +1691,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v0z_brick_spin[k][j][i] = work4[n];
+        v0z_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1716,7 +1714,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v1x_brick_spin[k][j][i] = work4[n];
+        v1x_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1739,7 +1737,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v1y_brick_spin[k][j][i] = work4[n];
+        v1y_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1762,7 +1760,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v1z_brick_spin[k][j][i] = work4[n];
+        v1z_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1785,7 +1783,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v2x_brick_spin[k][j][i] = work4[n];
+        v2x_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1808,7 +1806,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v2y_brick_spin[k][j][i] = work4[n];
+        v2y_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1831,7 +1829,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v2z_brick_spin[k][j][i] = work4[n];
+        v2z_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1854,7 +1852,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v3x_brick_spin[k][j][i] = work4[n];
+        v3x_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1877,7 +1875,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v3y_brick_spin[k][j][i] = work4[n];
+        v3y_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1900,7 +1898,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v3z_brick_spin[k][j][i] = work4[n];
+        v3z_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1923,7 +1921,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v4x_brick_spin[k][j][i] = work4[n];
+        v4x_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1946,7 +1944,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v4y_brick_spin[k][j][i] = work4[n];
+        v4y_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1969,7 +1967,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v4z_brick_spin[k][j][i] = work4[n];
+        v4z_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -1992,7 +1990,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v5x_brick_spin[k][j][i] = work4[n];
+        v5x_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -2015,7 +2013,7 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v5y_brick_spin[k][j][i] = work4[n];
+        v5y_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 
@@ -2038,16 +2036,16 @@ void PPPMSpin::poisson_peratom_spin()
   for (k = nzlo_in; k <= nzhi_in; k++)
     for (j = nylo_in; j <= nyhi_in; j++)
       for (i = nxlo_in; i <= nxhi_in; i++) {
-        v5z_brick_spin[k][j][i] = work4[n];
+        v5z_brick_dipole[k][j][i] = work4[n];
         n += 2;
       }
 }
 
 /* ----------------------------------------------------------------------
-   interpolate from grid to get magnetic field & force on my particles for ik
+   interpolate from grid to get electric field & force on my particles for ik
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::fieldforce_ik_spin()
+void PPPMDipole::fieldforce_ik_dipole()
 {
   int i,l,m,n,nx,ny,nz,mx,my,mz;
   FFT_SCALAR dx,dy,dz;
@@ -2060,11 +2058,11 @@ void PPPMSpin::fieldforce_ik_spin()
   // (dx,dy,dz) = distance to "lower left" grid pt
   // (mx,my,mz) = global coords of moving stencil pt
 
-  double **sp = atom->sp;
-  double spx,spy,spz;
+
+  double **mu = atom->mu;
   double **x = atom->x;
   double **f = atom->f;
-  double **fm = atom->fm;
+  double **t = atom->torque;
 
   int nlocal = atom->nlocal;
 
@@ -2089,36 +2087,29 @@ void PPPMSpin::fieldforce_ik_spin()
         for (l = nlower; l <= nupper; l++) {
           mx = l+nx;
           x0 = y0*rho1d[0][l];
-          ex -= x0*ux_brick_spin[mz][my][mx];
-          ey -= x0*uy_brick_spin[mz][my][mx];
-          ez -= x0*uz_brick_spin[mz][my][mx];
-          vxx -= x0*vdxx_brick_spin[mz][my][mx];
-          vyy -= x0*vdyy_brick_spin[mz][my][mx];
-          vzz -= x0*vdzz_brick_spin[mz][my][mx];
-          vxy -= x0*vdxy_brick_spin[mz][my][mx];
-          vxz -= x0*vdxz_brick_spin[mz][my][mx];
-          vyz -= x0*vdyz_brick_spin[mz][my][mx];
+          ex -= x0*ux_brick_dipole[mz][my][mx];
+          ey -= x0*uy_brick_dipole[mz][my][mx];
+          ez -= x0*uz_brick_dipole[mz][my][mx];
+          vxx -= x0*vdxx_brick_dipole[mz][my][mx];
+          vyy -= x0*vdyy_brick_dipole[mz][my][mx];
+          vzz -= x0*vdzz_brick_dipole[mz][my][mx];
+          vxy -= x0*vdxy_brick_dipole[mz][my][mx];
+          vxz -= x0*vdxz_brick_dipole[mz][my][mx];
+          vyz -= x0*vdyz_brick_dipole[mz][my][mx];
         }
       }
     }
 
-    // convert M-field to mech. and mag. forces
+    // convert E-field to torque
 
-    const double spfactor = mub2mu0 * scale;
-    spx = sp[i][0]*sp[i][3];
-    spy = sp[i][1]*sp[i][3];
-    spz = sp[i][2]*sp[i][3];
-    f[i][0] += spfactor*(vxx*spx + vxy*spy + vxz*spz);
-    f[i][1] += spfactor*(vxy*spx + vyy*spy + vyz*spz);
-    f[i][2] += spfactor*(vxz*spx + vyz*spy + vzz*spz);
-
-    const double spfactorh = mub2mu0hbinv * scale;
-    fm[i][0] += spfactorh*ex;
-    fm[i][1] += spfactorh*ey;
-    fm[i][2] += spfactorh*ez;
-
-    // create a new vector (in atom_spin style ?) to store long-range fm tables
+    const double mufactor = qqrd2e * scale;
+    f[i][0] += mufactor*(vxx*mu[i][0] + vxy*mu[i][1] + vxz*mu[i][2]);
+    f[i][1] += mufactor*(vxy*mu[i][0] + vyy*mu[i][1] + vyz*mu[i][2]);
+    f[i][2] += mufactor*(vxz*mu[i][0] + vyz*mu[i][1] + vzz*mu[i][2]);
 
+    t[i][0] += mufactor*(mu[i][1]*ez - mu[i][2]*ey);
+    t[i][1] += mufactor*(mu[i][2]*ex - mu[i][0]*ez);
+    t[i][2] += mufactor*(mu[i][0]*ey - mu[i][1]*ex);
   }
 }
 
@@ -2126,7 +2117,7 @@ void PPPMSpin::fieldforce_ik_spin()
    interpolate from grid to get per-atom energy/virial
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::fieldforce_peratom_spin()
+void PPPMDipole::fieldforce_peratom_dipole()
 {
   int i,l,m,n,nx,ny,nz,mx,my,mz;
   FFT_SCALAR dx,dy,dz,x0,y0,z0;
@@ -2140,8 +2131,7 @@ void PPPMSpin::fieldforce_peratom_spin()
   // (dx,dy,dz) = distance to "lower left" grid pt
   // (mx,my,mz) = global coords of moving stencil pt
 
-  double **sp = atom->sp;
-  double spx,spy,spz;
+  double **mu = atom->mu;
   double **x = atom->x;
 
   int nlocal = atom->nlocal;
@@ -2170,45 +2160,42 @@ void PPPMSpin::fieldforce_peratom_spin()
           mx = l+nx;
           x0 = y0*rho1d[0][l];
           if (eflag_atom) {
-            ux += x0*ux_brick_spin[mz][my][mx];
-            uy += x0*uy_brick_spin[mz][my][mx];
-            uz += x0*uz_brick_spin[mz][my][mx];
+            ux += x0*ux_brick_dipole[mz][my][mx];
+            uy += x0*uy_brick_dipole[mz][my][mx];
+            uz += x0*uz_brick_dipole[mz][my][mx];
           }
           if (vflag_atom) {
-            v0x += x0*v0x_brick_spin[mz][my][mx];
-            v1x += x0*v1x_brick_spin[mz][my][mx];
-            v2x += x0*v2x_brick_spin[mz][my][mx];
-            v3x += x0*v3x_brick_spin[mz][my][mx];
-            v4x += x0*v4x_brick_spin[mz][my][mx];
-            v5x += x0*v5x_brick_spin[mz][my][mx];
-            v0y += x0*v0y_brick_spin[mz][my][mx];
-            v1y += x0*v1y_brick_spin[mz][my][mx];
-            v2y += x0*v2y_brick_spin[mz][my][mx];
-            v3y += x0*v3y_brick_spin[mz][my][mx];
-            v4y += x0*v4y_brick_spin[mz][my][mx];
-            v5y += x0*v5y_brick_spin[mz][my][mx];
-            v0z += x0*v0z_brick_spin[mz][my][mx];
-            v1z += x0*v1z_brick_spin[mz][my][mx];
-            v2z += x0*v2z_brick_spin[mz][my][mx];
-            v3z += x0*v3z_brick_spin[mz][my][mx];
-            v4z += x0*v4z_brick_spin[mz][my][mx];
-            v5z += x0*v5z_brick_spin[mz][my][mx];
+            v0x += x0*v0x_brick_dipole[mz][my][mx];
+            v1x += x0*v1x_brick_dipole[mz][my][mx];
+            v2x += x0*v2x_brick_dipole[mz][my][mx];
+            v3x += x0*v3x_brick_dipole[mz][my][mx];
+            v4x += x0*v4x_brick_dipole[mz][my][mx];
+            v5x += x0*v5x_brick_dipole[mz][my][mx];
+            v0y += x0*v0y_brick_dipole[mz][my][mx];
+            v1y += x0*v1y_brick_dipole[mz][my][mx];
+            v2y += x0*v2y_brick_dipole[mz][my][mx];
+            v3y += x0*v3y_brick_dipole[mz][my][mx];
+            v4y += x0*v4y_brick_dipole[mz][my][mx];
+            v5y += x0*v5y_brick_dipole[mz][my][mx];
+            v0z += x0*v0z_brick_dipole[mz][my][mx];
+            v1z += x0*v1z_brick_dipole[mz][my][mx];
+            v2z += x0*v2z_brick_dipole[mz][my][mx];
+            v3z += x0*v3z_brick_dipole[mz][my][mx];
+            v4z += x0*v4z_brick_dipole[mz][my][mx];
+            v5z += x0*v5z_brick_dipole[mz][my][mx];
           }
         }
       }
     }
 
-    spx = sp[i][0]*sp[i][3];
-    spy = sp[i][1]*sp[i][3];
-    spz = sp[i][2]*sp[i][3];
-    if (eflag_atom) eatom[i] += spx*ux + spy*uy + spz*uz;
+    if (eflag_atom) eatom[i] += mu[i][0]*ux + mu[i][1]*uy + mu[i][2]*uz;
     if (vflag_atom) {
-      vatom[i][0] += spx*v0x + spy*v0y + spz*v0z;
-      vatom[i][1] += spx*v1x + spy*v1y + spz*v1z;
-      vatom[i][2] += spx*v2x + spy*v2y + spz*v2z;
-      vatom[i][3] += spx*v3x + spy*v3y + spz*v3z;
-      vatom[i][4] += spx*v4x + spy*v4y + spz*v4z;
-      vatom[i][5] += spx*v5x + spy*v5y + spz*v5z;
+      vatom[i][0] += mu[i][0]*v0x + mu[i][1]*v0y + mu[i][2]*v0z;
+      vatom[i][1] += mu[i][0]*v1x + mu[i][1]*v1y + mu[i][2]*v1z;
+      vatom[i][2] += mu[i][0]*v2x + mu[i][1]*v2y + mu[i][2]*v2z;
+      vatom[i][3] += mu[i][0]*v3x + mu[i][1]*v3y + mu[i][2]*v3z;
+      vatom[i][4] += mu[i][0]*v4x + mu[i][1]*v4y + mu[i][2]*v4z;
+      vatom[i][5] += mu[i][0]*v5x + mu[i][1]*v5y + mu[i][2]*v5z;
     }
   }
 }
@@ -2217,20 +2204,20 @@ void PPPMSpin::fieldforce_peratom_spin()
    pack own values to buf to send to another proc
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
+void PPPMDipole::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
 {
   int n = 0;
 
-  if (flag == FORWARD_SP) {
-    FFT_SCALAR *src_ux = &ux_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_uy = &uy_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_uz = &uz_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_vxx = &vdxx_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_vyy = &vdyy_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_vzz = &vdzz_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_vxy = &vdxy_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_vxz = &vdxz_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_vyz = &vdyz_brick_spin[nzlo_out][nylo_out][nxlo_out];
+  if (flag == FORWARD_MU) {
+    FFT_SCALAR *src_ux = &ux_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_uy = &uy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_uz = &uz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vxx = &vdxx_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vyy = &vdyy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vzz = &vdzz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vxy = &vdxy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vxz = &vdxz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_vyz = &vdyz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
     for (int i = 0; i < nlist; i++) {
       buf[n++] = src_ux[list[i]];
       buf[n++] = src_uy[list[i]];
@@ -2242,25 +2229,25 @@ void PPPMSpin::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
       buf[n++] = src_vxz[list[i]];
       buf[n++] = src_vyz[list[i]];
     }
-  } else if (flag == FORWARD_SP_PERATOM) {
-    FFT_SCALAR *v0xsrc = &v0x_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1xsrc = &v1x_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2xsrc = &v2x_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3xsrc = &v3x_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4xsrc = &v4x_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5xsrc = &v5x_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v0ysrc = &v0y_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1ysrc = &v1y_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2ysrc = &v2y_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3ysrc = &v3y_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4ysrc = &v4y_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5ysrc = &v5y_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v0zsrc = &v0z_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1zsrc = &v1z_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2zsrc = &v2z_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3zsrc = &v3z_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4zsrc = &v4z_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5zsrc = &v5z_brick_spin[nzlo_out][nylo_out][nxlo_out];
+  } else if (flag == FORWARD_MU_PERATOM) {
+    FFT_SCALAR *v0xsrc = &v0x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1xsrc = &v1x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2xsrc = &v2x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3xsrc = &v3x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4xsrc = &v4x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5xsrc = &v5x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0ysrc = &v0y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1ysrc = &v1y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2ysrc = &v2y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3ysrc = &v3y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4ysrc = &v4y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5ysrc = &v5y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0zsrc = &v0z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1zsrc = &v1z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2zsrc = &v2z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3zsrc = &v3z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4zsrc = &v4z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5zsrc = &v5z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
     for (int i = 0; i < nlist; i++) {
       buf[n++] = v0xsrc[list[i]];
       buf[n++] = v1xsrc[list[i]];
@@ -2288,20 +2275,20 @@ void PPPMSpin::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
    unpack another proc's own values from buf and set own ghost values
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
+void PPPMDipole::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
 {
   int n = 0;
 
-  if (flag == FORWARD_SP) {
-    FFT_SCALAR *dest_ux = &ux_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_uy = &uy_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_uz = &uz_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_vxx = &vdxx_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_vyy = &vdyy_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_vzz = &vdzz_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_vxy = &vdxy_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_vxz = &vdxz_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_vyz = &vdyz_brick_spin[nzlo_out][nylo_out][nxlo_out];
+  if (flag == FORWARD_MU) {
+    FFT_SCALAR *dest_ux = &ux_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_uy = &uy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_uz = &uz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vxx = &vdxx_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vyy = &vdyy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vzz = &vdzz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vxy = &vdxy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vxz = &vdxz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_vyz = &vdyz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
     for (int i = 0; i < nlist; i++) {
       dest_ux[list[i]] = buf[n++];
       dest_uy[list[i]] = buf[n++];
@@ -2313,25 +2300,25 @@ void PPPMSpin::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
       dest_vxz[list[i]] = buf[n++];
       dest_vyz[list[i]] = buf[n++];
     }
-  } else if (flag == FORWARD_SP_PERATOM) {
-    FFT_SCALAR *v0xsrc = &v0x_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1xsrc = &v1x_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2xsrc = &v2x_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3xsrc = &v3x_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4xsrc = &v4x_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5xsrc = &v5x_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v0ysrc = &v0y_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1ysrc = &v1y_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2ysrc = &v2y_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3ysrc = &v3y_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4ysrc = &v4y_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5ysrc = &v5y_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v0zsrc = &v0z_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1zsrc = &v1z_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2zsrc = &v2z_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3zsrc = &v3z_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4zsrc = &v4z_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5zsrc = &v5z_brick_spin[nzlo_out][nylo_out][nxlo_out];
+  } else if (flag == FORWARD_MU_PERATOM) {
+    FFT_SCALAR *v0xsrc = &v0x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1xsrc = &v1x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2xsrc = &v2x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3xsrc = &v3x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4xsrc = &v4x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5xsrc = &v5x_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0ysrc = &v0y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1ysrc = &v1y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2ysrc = &v2y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3ysrc = &v3y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4ysrc = &v4y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5ysrc = &v5y_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0zsrc = &v0z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1zsrc = &v1z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2zsrc = &v2z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3zsrc = &v3z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4zsrc = &v4z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5zsrc = &v5z_brick_dipole[nzlo_out][nylo_out][nxlo_out];
     for (int i = 0; i < nlist; i++) {
       v0xsrc[list[i]] = buf[n++];
       v1xsrc[list[i]] = buf[n++];
@@ -2359,17 +2346,17 @@ void PPPMSpin::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
    pack ghost values into buf to send to another proc
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::pack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
+void PPPMDipole::pack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
 {
   int n = 0;
-  if (flag == REVERSE_SP) {
-    FFT_SCALAR *src_spin0 = &densityx_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_spin1 = &densityy_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *src_spin2 = &densityz_brick_spin[nzlo_out][nylo_out][nxlo_out];
+  if (flag == REVERSE_MU) {
+    FFT_SCALAR *src_dipole0 = &densityx_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_dipole1 = &densityy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *src_dipole2 = &densityz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
     for (int i = 0; i < nlist; i++) {
-      buf[n++] = src_spin0[list[i]];
-      buf[n++] = src_spin1[list[i]];
-      buf[n++] = src_spin2[list[i]];
+      buf[n++] = src_dipole0[list[i]];
+      buf[n++] = src_dipole1[list[i]];
+      buf[n++] = src_dipole2[list[i]];
     }
   }
 }
@@ -2378,17 +2365,17 @@ void PPPMSpin::pack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
    unpack another proc's ghost values from buf and add to own values
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::unpack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
+void PPPMDipole::unpack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
 {
   int n = 0;
-  if (flag == REVERSE_SP) {
-    FFT_SCALAR *dest_spin0 = &densityx_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_spin1 = &densityy_brick_spin[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *dest_spin2 = &densityz_brick_spin[nzlo_out][nylo_out][nxlo_out];
+  if (flag == REVERSE_MU) {
+    FFT_SCALAR *dest_dipole0 = &densityx_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_dipole1 = &densityy_brick_dipole[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *dest_dipole2 = &densityz_brick_dipole[nzlo_out][nylo_out][nxlo_out];
     for (int i = 0; i < nlist; i++) {
-      dest_spin0[list[i]] += buf[n++];
-      dest_spin1[list[i]] += buf[n++];
-      dest_spin2[list[i]] += buf[n++];
+      dest_dipole0[list[i]] += buf[n++];
+      dest_dipole1[list[i]] += buf[n++];
+      dest_dipole2[list[i]] += buf[n++];
     }
   }
 }
@@ -2401,50 +2388,57 @@ void PPPMSpin::unpack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
    extended to non-neutral systems (J. Chem. Phys. 131, 094107).
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::slabcorr()
+void PPPMDipole::slabcorr()
 {
-  // compute local contribution to global spin moment
+  // compute local contribution to global dipole moment
 
   double **x = atom->x;
   double zprd = domain->zprd;
   int nlocal = atom->nlocal;
 
-  double spin = 0.0;
-  double **sp = atom->sp;
-  double spx,spy,spz;
-  for (int i = 0; i < nlocal; i++) { 
-    spz = sp[i][2]*sp[i][3];
-    spin += spz;
+  double dipole = 0.0;
+  double **mu = atom->mu;
+  for (int i = 0; i < nlocal; i++) dipole += mu[i][2];
+
+  // sum local contributions to get global dipole moment
+
+  double dipole_all;
+  MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);
+
+  // need to make non-neutral systems and/or
+  //  per-atom energy translationally invariant
+
+  if (eflag_atom || fabs(qsum) > SMALL) {
+
+    error->all(FLERR,"Cannot (yet) use kspace slab correction with "
+      "long-range dipoles and non-neutral systems or per-atom energy");
   }
 
-  // sum local contributions to get global spin moment
-
-  double spin_all;
-  MPI_Allreduce(&spin,&spin_all,1,MPI_DOUBLE,MPI_SUM,world);
-
   // compute corrections
 
-  const double e_slabcorr = MY_2PI*(spin_all*spin_all/12.0)/volume;
-  const double spscale = mub2mu0 * scale;
+  const double e_slabcorr = MY_2PI*(dipole_all*dipole_all/12.0)/volume;
+  const double qscale = qqrd2e * scale;
 
-  if (eflag_global) energy += spscale * e_slabcorr;
+  if (eflag_global) energy += qscale * e_slabcorr;
 
   // per-atom energy
 
   if (eflag_atom) {
-    double efact = spscale * MY_2PI/volume/12.0;
-    for (int i = 0; i < nlocal; i++) {
-      spz = sp[i][2]*sp[i][3];
-      eatom[i] += efact * spz * spin_all;
-    }
+    double efact = qscale * MY_2PI/volume/12.0;
+    for (int i = 0; i < nlocal; i++)
+      eatom[i] += efact * mu[i][2]*dipole_all;
   }
 
-  // add on mag. force corrections
+  // add on torque corrections
 
-  double ffact = spscale * (-4.0*MY_PI/volume);
-  double **fm = atom->fm;
-  for (int i = 0; i < nlocal; i++) {
-    fm[i][2] += ffact * spin_all;
+  if (atom->torque) {
+    double ffact = qscale * (-4.0*MY_PI/volume);
+    double **mu = atom->mu;
+    double **torque = atom->torque;
+    for (int i = 0; i < nlocal; i++) {
+      torque[i][0] += ffact * dipole_all * mu[i][1];
+      torque[i][1] += -ffact * dipole_all * mu[i][0];
+    }
   }
 }
 
@@ -2452,7 +2446,7 @@ void PPPMSpin::slabcorr()
    perform and time the 1d FFTs required for N timesteps
 ------------------------------------------------------------------------- */
 
-int PPPMSpin::timing_1d(int n, double &time1d)
+int PPPMDipole::timing_1d(int n, double &time1d)
 {
   double time1,time2;
 
@@ -2487,7 +2481,7 @@ int PPPMSpin::timing_1d(int n, double &time1d)
    perform and time the 3d FFTs required for N timesteps
 ------------------------------------------------------------------------- */
 
-int PPPMSpin::timing_3d(int n, double &time3d)
+int PPPMDipole::timing_3d(int n, double &time3d)
 {
   double time1,time2;
 
@@ -2522,7 +2516,7 @@ int PPPMSpin::timing_3d(int n, double &time3d)
    memory usage of local arrays
 ------------------------------------------------------------------------- */
 
-double PPPMSpin::memory_usage()
+double PPPMDipole::memory_usage()
 {
   double bytes = nmax*3 * sizeof(double);
   int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
@@ -2536,43 +2530,37 @@ double PPPMSpin::memory_usage()
   if (peratom_allocate_flag)
     bytes += 21 * nbrick * sizeof(FFT_SCALAR);
 
-  if (cg_spin) bytes += cg_spin->memory_usage();
-  if (cg_peratom_spin) bytes += cg_peratom_spin->memory_usage();
+  if (cg_dipole) bytes += cg_dipole->memory_usage();
+  if (cg_peratom_dipole) bytes += cg_peratom_dipole->memory_usage();
 
   return bytes;
 }
 
 /* ----------------------------------------------------------------------
-   compute spsum,spsqsum,sp2
-   called initially, when particle count changes, when spins are changed
+   compute musum,musqsum,mu2
+   called initially, when particle count changes, when dipoles are changed
 ------------------------------------------------------------------------- */
 
-void PPPMSpin::spsum_spsq()
+void PPPMDipole::musum_musq()
 {
   const int nlocal = atom->nlocal;
 
-  spsum = spsqsum = sp2 = 0.0;
-  if (atom->sp_flag) {
-    double **sp = atom->sp;
-    double spx, spy, spz;
-    double spsum_local(0.0), spsqsum_local(0.0);
-
-    // not exactly the good loop: need to add norm of spins
+  musum = musqsum = mu2 = 0.0;
+  if (atom->mu_flag) {
+    double** mu = atom->mu;
+    double musum_local(0.0), musqsum_local(0.0);
 
     for (int i = 0; i < nlocal; i++) {
-      spx = sp[i][0]*sp[i][3];
-      spy = sp[i][1]*sp[i][3];
-      spz = sp[i][2]*sp[i][3];
-      spsum_local += spx + spy + spz;
-      spsqsum_local += spx*spx + spy*spy + spz*spz;
+      musum_local += mu[i][0] + mu[i][1] + mu[i][2];
+      musqsum_local += mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2];
     }
 
-    MPI_Allreduce(&spsum_local,&spsum,1,MPI_DOUBLE,MPI_SUM,world);
-    MPI_Allreduce(&spsqsum_local,&spsqsum,1,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&musum_local,&musum,1,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&musqsum_local,&musqsum,1,MPI_DOUBLE,MPI_SUM,world);
 
-    sp2 = spsqsum * mub2mu0;
+    mu2 = musqsum * force->qqrd2e;
   }
 
-  if (sp2 == 0 && comm->me == 0)
-    error->all(FLERR,"Using kspace solver PPPMSpin on system with no spins");
+  if (mu2 == 0 && comm->me == 0)
+    error->all(FLERR,"Using kspace solver PPPMDipole on system with no dipoles");
 }
diff --git a/src/KSPACE/pppm_dipole.h b/src/KSPACE/pppm_dipole.h
new file mode 100644
index 0000000000..8db28b540a
--- /dev/null
+++ b/src/KSPACE/pppm_dipole.h
@@ -0,0 +1,213 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef KSPACE_CLASS
+
+KSpaceStyle(pppm/dipole,PPPMDipole)
+
+#else
+
+#ifndef LMP_PPPM_DIPOLE_H
+#define LMP_PPPM_DIPOLE_H
+
+#include "pppm.h"
+
+namespace LAMMPS_NS {
+
+class PPPMDipole : public PPPM {
+ public:
+  PPPMDipole(class LAMMPS *, int, char **);
+  virtual ~PPPMDipole();
+  void init();
+  void setup();
+  void setup_grid();
+  void compute(int, int);
+  int timing_1d(int, double &);
+  int timing_3d(int, double &);
+  double memory_usage();
+
+ protected:
+  void set_grid_global(double);
+  //double newton_raphson_f();
+
+  void allocate();
+  void allocate_peratom();
+  void deallocate();
+  void deallocate_peratom();
+  void compute_gf_denom();
+
+  void slabcorr();
+
+  // grid communication
+
+  void pack_forward(int, FFT_SCALAR *, int, int *);
+  void unpack_forward(int, FFT_SCALAR *, int, int *);
+  void pack_reverse(int, FFT_SCALAR *, int, int *);
+  void unpack_reverse(int, FFT_SCALAR *, int, int *);
+
+  // dipole
+
+  FFT_SCALAR ***densityx_brick_dipole,***densityy_brick_dipole,***densityz_brick_dipole;
+  FFT_SCALAR ***vdxx_brick_dipole,***vdyy_brick_dipole,***vdzz_brick_dipole;
+  FFT_SCALAR ***vdxy_brick_dipole,***vdxz_brick_dipole,***vdyz_brick_dipole;
+  FFT_SCALAR ***ux_brick_dipole,***uy_brick_dipole,***uz_brick_dipole;
+  FFT_SCALAR ***v0x_brick_dipole,***v1x_brick_dipole,***v2x_brick_dipole;
+  FFT_SCALAR ***v3x_brick_dipole,***v4x_brick_dipole,***v5x_brick_dipole;
+  FFT_SCALAR ***v0y_brick_dipole,***v1y_brick_dipole,***v2y_brick_dipole;
+  FFT_SCALAR ***v3y_brick_dipole,***v4y_brick_dipole,***v5y_brick_dipole;
+  FFT_SCALAR ***v0z_brick_dipole,***v1z_brick_dipole,***v2z_brick_dipole;
+  FFT_SCALAR ***v3z_brick_dipole,***v4z_brick_dipole,***v5z_brick_dipole;
+  FFT_SCALAR *work3,*work4;
+  FFT_SCALAR *densityx_fft_dipole,*densityy_fft_dipole,*densityz_fft_dipole;
+  class GridComm *cg_dipole;
+  class GridComm *cg_peratom_dipole;
+  int only_dipole_flag;
+  double musum,musqsum,mu2;
+  double find_gewald_dipole(double, double, bigint, double, double);
+  double newton_raphson_f_dipole(double, double, bigint, double, double);
+  double derivf_dipole(double, double, bigint, double, double);
+  double compute_df_kspace_dipole(double);
+  double compute_qopt_dipole();
+  void compute_gf_dipole();
+  void make_rho_dipole();
+  void brick2fft_dipole();
+  void poisson_ik_dipole();
+  void poisson_peratom_dipole();
+  void fieldforce_ik_dipole();
+  void fieldforce_peratom_dipole();
+  double final_accuracy_dipole(double dipole2);
+  void musum_musq();
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Cannot (yet) use charges with Kspace style PPPMDipole
+
+Charge-dipole interactions are not yet implemented in PPPMDipole so this
+feature is not yet supported.
+
+E: Must redefine kspace_style after changing to triclinic box
+
+Self-explanatory.
+
+E: Kspace style requires atom attribute mu
+
+The atom style defined does not have this attribute.
+
+E: Cannot (yet) use kspace_modify diff ad with dipoles
+
+This feature is not yet supported.
+
+E: Cannot (yet) use 'electron' units with dipoles
+
+This feature is not yet supported.
+
+E: Cannot yet use triclinic cells with PPPMDipole
+
+This feature is not yet supported.
+
+E: Cannot yet use TIP4P with PPPMDipole
+
+This feature is not yet supported.
+
+E: Cannot use nonperiodic boundaries with PPPM
+
+For kspace style pppm, all 3 dimensions must have periodic boundaries
+unless you use the kspace_modify command to define a 2d slab with a
+non-periodic z dimension.
+
+E: Incorrect boundaries with slab PPPM
+
+Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with PPPM.
+
+E: PPPM order cannot be < 2 or > than %d
+
+This is a limitation of the PPPM implementation in LAMMPS.
+
+E: KSpace style is incompatible with Pair style
+
+Setting a kspace style requires that a pair style with matching
+long-range dipole components be used.
+
+W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
+
+This may lead to a larger grid than desired. See the kspace_modify overlap
+command to prevent changing of the PPPM order.
+
+E: PPPM order < minimum allowed order
+
+The default minimum order is 2. This can be reset by the
+kspace_modify minorder command.
+
+E: PPPM grid stencil extends beyond nearest neighbor processor
+
+This is not allowed if the kspace_modify overlap setting is no.
+
+E: KSpace accuracy must be > 0
+
+The kspace accuracy designated in the input must be greater than zero.
+
+E: Could not compute grid size
+
+The code is unable to compute a grid size consistent with the desired
+accuracy. This error should not occur for typical problems. Please
+send an email to the developers.
+
+E: PPPM grid is too large
+
+The global PPPM grid is larger than OFFSET in one or more dimensions.
+OFFSET is currently set to 4096. You likely need to decrease the
+requested accuracy.
+
+E: Could not compute g_ewald
+
+The Newton-Raphson solver failed to converge to a good value for
+g_ewald. This error should not occur for typical problems. Please
+send an email to the developers.
+
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
+E: Out of range atoms - cannot compute PPPM
+
+One or more atoms are attempting to map their charge to a PPPM grid
+point that is not owned by a processor. This is likely for one of two
+reasons, both of them bad. First, it may mean that an atom near the
+boundary of a processor's sub-domain has moved more than 1/2 the
+"neighbor skin distance"_neighbor.html without neighbor lists being
+rebuilt and atoms being migrated to new processors. This also means
+you may be missing pairwise interactions that need to be computed.
+The solution is to change the re-neighboring criteria via the
+"neigh_modify"_neigh_modify command. The safest settings are "delay 0
+every 1 check yes". Second, it may mean that an atom has moved far
+outside a processor's sub-domain or even the entire simulation box.
+This indicates bad physics, e.g. due to highly overlapping atoms, too
+large a timestep, etc.
+
+E: Using kspace solver PPPMDipole on system with no dipoles
+
+Must have non-zero dipoles with PPPMDipole.
+
+E: Must use kspace_modify gewald for system with no dipoles
+
+Self-explanatory.
+
+*/
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
new file mode 100644
index 0000000000..4fde7ba101
--- /dev/null
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -0,0 +1,750 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+   			Julien Tranchida (SNL)
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <cstring>
+#include <cstdio>
+#include <cstdlib>
+#include <cmath>
+#include "pppm_dipole_spin.h"
+#include "atom.h"
+#include "comm.h"
+#include "gridcomm.h"
+#include "neighbor.h"
+#include "force.h"
+#include "pair.h"
+#include "bond.h"
+#include "angle.h"
+#include "domain.h"
+#include "fft3d_wrap.h"
+#include "remap_wrap.h"
+#include "memory.h"
+#include "error.h"
+#include "update.h"
+
+#include "math_const.h"
+#include "math_special.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecial;
+
+#define MAXORDER 7
+#define OFFSET 16384
+#define LARGE 10000.0
+#define SMALL 0.00001
+#define EPS_HOC 1.0e-7
+
+enum{REVERSE_SP};
+enum{FORWARD_SP,FORWARD_SP_PERATOM};
+
+#ifdef FFT_SINGLE
+#define ZEROF 0.0f
+#define ONEF  1.0f
+#else
+#define ZEROF 0.0
+#define ONEF  1.0
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+PPPMDipoleSpin::PPPMDipoleSpin(LAMMPS *lmp, int narg, char **arg) : 
+  PPPMDipole(lmp, narg, arg)
+{
+  dipoleflag = 0;
+  spinflag = 1;
+  group_group_enable = 0;
+
+  cg_dipole = NULL;
+  cg_peratom_dipole = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   free all memory
+------------------------------------------------------------------------- */
+
+PPPMDipoleSpin::~PPPMDipoleSpin()
+{
+  if (copymode) return;
+
+  deallocate();
+  if (peratom_allocate_flag) deallocate_peratom();
+  fft1 = NULL;
+  fft2 = NULL;
+  remap = NULL;
+  cg_dipole = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   called once before run
+------------------------------------------------------------------------- */
+
+void PPPMDipoleSpin::init()
+{
+  if (me == 0) {
+    if (screen) fprintf(screen,"PPPMDipoleSpin initialization ...\n");
+    if (logfile) fprintf(logfile,"PPPMDipoleSpin initialization ...\n");
+  }
+
+  // error check
+
+  spinflag = atom->sp?1:0;
+
+  triclinic_check();
+
+  if (triclinic != domain->triclinic)
+    error->all(FLERR,"Must redefine kspace_style after changing to triclinic box");
+
+  if (domain->dimension == 2) error->all(FLERR,
+                                         "Cannot use PPPMDipoleSpin with 2d simulation");
+  if (comm->style != 0)
+    error->universe_all(FLERR,"PPPMDipoleSpin can only currently be used with "
+                        "comm_style brick");
+
+  if (!atom->sp) error->all(FLERR,"Kspace style requires atom attribute sp");
+
+  if (atom->sp && differentiation_flag == 1) error->all(FLERR,"Cannot (yet) use kspace_modify diff"
+       " ad with spins");
+
+  if (spinflag && strcmp(update->unit_style,"metal") != 0)
+    error->all(FLERR,"'metal' units have to be used with spins");
+
+  if (slabflag == 0 && domain->nonperiodic > 0)
+    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPMDipoleSpin");
+  if (slabflag) {
+    if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
+        domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
+      error->all(FLERR,"Incorrect boundaries with slab PPPMDipoleSpin");
+  }
+
+  if (order < 2 || order > MAXORDER) {
+    char str[128];
+    sprintf(str,"PPPMDipoleSpin order cannot be < 2 or > than %d",MAXORDER);
+    error->all(FLERR,str);
+  }
+
+  // extract short-range Coulombic cutoff from pair style
+
+  triclinic = domain->triclinic;
+  if (triclinic)
+    error->all(FLERR,"Cannot yet use triclinic cells with PPPMDipoleSpin");
+
+  pair_check();
+
+  int itmp = 0;
+  double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
+  if (p_cutoff == NULL)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  cutoff = *p_cutoff;
+
+  // kspace TIP4P not yet supported
+
+  if (tip4pflag)
+    error->all(FLERR,"Cannot yet use TIP4P with PPPMDipoleSpin");
+
+  scale = 1.0;
+  hbar = force->hplanck/MY_2PI;         // eV/(rad.THz)
+  mub = 5.78901e-5;                     // in eV/T
+  mu_0 = 1.2566370614e-6;               // in T.m/A
+  mub2mu0 = mub * mub * mu_0;           // in eV
+  mub2mu0hbinv = mub2mu0 / hbar;        // in rad.THz
+  spsum_spsq();
+  natoms_original = atom->natoms;
+
+  // set accuracy (force units) from accuracy_relative or accuracy_absolute
+
+  // is two_charge_force still relevant for spin systems?
+
+  if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
+  else accuracy = accuracy_relative * two_charge_force;
+
+  // free all arrays previously allocated
+
+  deallocate();
+  if (peratom_allocate_flag) deallocate_peratom();
+
+  // setup FFT grid resolution and g_ewald
+  // normally one iteration thru while loop is all that is required
+  // if grid stencil does not extend beyond neighbor proc
+  //   or overlap is allowed, then done
+  // else reduce order and try again
+
+  int (*procneigh)[2] = comm->procneigh;
+
+  GridComm *cgtmp = NULL;
+  int iteration = 0;
+
+  while (order >= minorder) {
+    if (iteration && me == 0)
+      error->warning(FLERR,"Reducing PPPMDipoleSpin order b/c stencil extends "
+                     "beyond nearest neighbor processor");
+
+    compute_gf_denom();
+    set_grid_global(sp2);
+    set_grid_local();
+    if (overlap_allowed) break;
+
+    cgtmp = new GridComm(lmp,world,1,1,
+                         nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                         nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                         procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                         procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+    cgtmp->ghost_notify();
+    if (!cgtmp->ghost_overlap()) break;
+    delete cgtmp;
+
+    order--;
+    iteration++;
+  }
+
+  if (order < minorder) error->all(FLERR,"PPPMDipoleSpin order < minimum allowed order");
+  if (!overlap_allowed && cgtmp->ghost_overlap())
+    error->all(FLERR,"PPPMDipoleSpin grid stencil extends "
+               "beyond nearest neighbor processor");
+  if (cgtmp) delete cgtmp;
+
+  // adjust g_ewald
+
+  if (!gewaldflag) adjust_gewald();
+
+  // calculate the final accuracy
+
+  double estimated_accuracy = final_accuracy_dipole(sp2);
+
+  // print stats
+
+  int ngrid_max,nfft_both_max;
+  MPI_Allreduce(&ngrid,&ngrid_max,1,MPI_INT,MPI_MAX,world);
+  MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
+
+  if (me == 0) {
+
+#ifdef FFT_SINGLE
+    const char fft_prec[] = "single";
+#else
+    const char fft_prec[] = "double";
+#endif
+
+    if (screen) {
+      fprintf(screen,"  G vector (1/distance) = %g\n",g_ewald);
+      fprintf(screen,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
+      fprintf(screen,"  stencil order = %d\n",order);
+      fprintf(screen,"  estimated absolute RMS force accuracy = %g\n",
+              estimated_accuracy);
+      fprintf(screen,"  estimated relative force accuracy = %g\n",
+              estimated_accuracy/two_charge_force);
+      fprintf(screen,"  using %s precision FFTs\n",fft_prec);
+      fprintf(screen,"  3d grid and FFT values/proc = %d %d\n",
+              ngrid_max,nfft_both_max);
+    }
+    if (logfile) {
+      fprintf(logfile,"  G vector (1/distance) = %g\n",g_ewald);
+      fprintf(logfile,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
+      fprintf(logfile,"  stencil order = %d\n",order);
+      fprintf(logfile,"  estimated absolute RMS force accuracy = %g\n",
+              estimated_accuracy);
+      fprintf(logfile,"  estimated relative force accuracy = %g\n",
+              estimated_accuracy/two_charge_force);
+      fprintf(logfile,"  using %s precision FFTs\n",fft_prec);
+      fprintf(logfile,"  3d grid and FFT values/proc = %d %d\n",
+              ngrid_max,nfft_both_max);
+    }
+  }
+
+  // allocate K-space dependent memory
+  // don't invoke allocate peratom(), will be allocated when needed
+
+  allocate();
+  cg_dipole->ghost_notify();
+  cg_dipole->setup();
+
+  // pre-compute Green's function denominator expansion
+  // pre-compute 1d charge distribution coefficients
+
+  compute_gf_denom();
+  compute_rho_coeff();
+}
+
+/* ----------------------------------------------------------------------
+   compute the PPPMDipoleSpin long-range force, energy, virial
+------------------------------------------------------------------------- */
+
+void PPPMDipoleSpin::compute(int eflag, int vflag)
+{
+  int i,j;
+
+  // set energy/virial flags
+  // invoke allocate_peratom() if needed for first time
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = evflag_atom = eflag_global = vflag_global =
+         eflag_atom = vflag_atom = 0;
+
+  if (evflag_atom && !peratom_allocate_flag) {
+    allocate_peratom();
+    cg_peratom_dipole->ghost_notify();
+    cg_peratom_dipole->setup();
+  }
+
+  // if atom count has changed, update qsum and qsqsum
+
+  if (atom->natoms != natoms_original) {
+    spsum_spsq();
+    natoms_original = atom->natoms;
+  }
+
+  // return if there are no spins
+
+  if (spsqsum == 0.0) return;
+
+  // convert atoms from box to lamda coords
+
+  boxlo = domain->boxlo;
+
+  // extend size of per-atom arrays if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(part2grid);
+    nmax = atom->nmax;
+    memory->create(part2grid,nmax,3,"pppm_spin:part2grid");
+  }
+
+  // find grid points for all my particles
+  // map my particle charge onto my local 3d on-grid density
+
+  particle_map();
+  make_rho_spin();
+
+  // all procs communicate density values from their ghost cells
+  //   to fully sum contribution in their 3d bricks
+  // remap from 3d decomposition to FFT decomposition
+
+  cg_dipole->reverse_comm(this,REVERSE_SP);
+  brick2fft_dipole();
+
+  // compute potential gradient on my FFT grid and
+  //   portion of e_long on this proc's FFT grid
+  // return gradients (electric fields) in 3d brick decomposition
+  // also performs per-atom calculations via poisson_peratom()
+
+  poisson_ik_dipole();
+
+  // all procs communicate E-field values
+  // to fill ghost cells surrounding their 3d bricks
+
+  cg_dipole->forward_comm(this,FORWARD_SP);
+
+  // extra per-atom energy/virial communication
+
+  if (evflag_atom) {
+    cg_peratom_dipole->forward_comm(this,FORWARD_SP_PERATOM);
+  }
+
+  // calculate the force on my particles
+
+  fieldforce_ik_spin();
+
+  // extra per-atom energy/virial communication
+
+  if (evflag_atom) fieldforce_peratom_spin();
+
+  // sum global energy across procs and add in volume-dependent term
+
+  const double spscale = mub2mu0 * scale;
+  const double g3 = g_ewald*g_ewald*g_ewald;
+
+  if (eflag_global) {
+    double energy_all;
+    MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+    energy = energy_all;
+
+    energy *= 0.5*volume;
+    energy -= spsqsum*2.0*g3/3.0/MY_PIS;
+    energy *= spscale;
+  }
+
+  // sum global virial across procs
+
+  if (vflag_global) {
+    double virial_all[6];
+    MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
+    for (i = 0; i < 6; i++) virial[i] = 0.5*spscale*volume*virial_all[i];
+  }
+
+  // per-atom energy/virial
+  // energy includes self-energy correction
+
+  if (evflag_atom) {
+    double **sp = atom->sp;
+    double spx,spy,spz;
+    int nlocal = atom->nlocal;
+    int ntotal = nlocal;
+
+    if (eflag_atom) {
+      for (i = 0; i < nlocal; i++) {
+	spx = sp[i][0]*sp[i][3];
+	spy = sp[i][1]*sp[i][3];
+	spz = sp[i][2]*sp[i][3];
+        eatom[i] *= 0.5;
+        eatom[i] -= (spx*spx + spy*spy + spz*spz)*2.0*g3/3.0/MY_PIS;
+        eatom[i] *= spscale;
+      }
+    }
+
+    if (vflag_atom) {
+      for (i = 0; i < ntotal; i++)
+        for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*spscale;
+    }
+  }
+
+  // 2d slab correction
+
+  if (slabflag == 1) slabcorr();
+}
+
+/* ----------------------------------------------------------------------
+   create discretized "density" on section of global grid due to my particles
+   density(x,y,z) = charge "density" at grid points of my 3d brick
+   (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+   in global grid
+------------------------------------------------------------------------- */
+
+void PPPMDipoleSpin::make_rho_spin()
+{
+  int l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz;
+  FFT_SCALAR x0,y0,z0;
+  FFT_SCALAR x1,y1,z1;
+  FFT_SCALAR x2,y2,z2;
+
+  // clear 3d density array
+
+  memset(&(densityx_brick_dipole[nzlo_out][nylo_out][nxlo_out]),0,
+         ngrid*sizeof(FFT_SCALAR));
+  memset(&(densityy_brick_dipole[nzlo_out][nylo_out][nxlo_out]),0,
+         ngrid*sizeof(FFT_SCALAR));
+  memset(&(densityz_brick_dipole[nzlo_out][nylo_out][nxlo_out]),0,
+         ngrid*sizeof(FFT_SCALAR));
+
+  // loop over my charges, add their contribution to nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double **sp = atom->sp;
+  double spx,spy,spz;
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++) {
+
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+    compute_rho1d(dx,dy,dz);
+
+    spx = sp[i][0]*sp[i][3];
+    spy = sp[i][1]*sp[i][3];
+    spz = sp[i][2]*sp[i][3];
+    z0 = delvolinv * spx;
+    z1 = delvolinv * spy;
+    z2 = delvolinv * spz;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      y0 = z0*rho1d[2][n];
+      y1 = z1*rho1d[2][n];
+      y2 = z2*rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        x0 = y0*rho1d[1][m];
+        x1 = y1*rho1d[1][m];
+        x2 = y2*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          densityx_brick_dipole[mz][my][mx] += x0*rho1d[0][l];
+          densityy_brick_dipole[mz][my][mx] += x1*rho1d[0][l];
+          densityz_brick_dipole[mz][my][mx] += x2*rho1d[0][l];
+        }
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get magnetic field & force on my particles for ik
+------------------------------------------------------------------------- */
+
+void PPPMDipoleSpin::fieldforce_ik_spin()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz;
+  FFT_SCALAR x0,y0,z0;
+  FFT_SCALAR ex,ey,ez;
+  FFT_SCALAR vxx,vyy,vzz,vxy,vxz,vyz;
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double **sp = atom->sp;
+  double spx,spy,spz;
+  double **x = atom->x;
+  double **f = atom->f;
+  double **fm = atom->fm;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+    compute_rho1d(dx,dy,dz);
+
+    ex = ey = ez = ZEROF;
+    vxx = vyy = vzz = vxy = vxz = vyz = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      z0 = rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        y0 = z0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          x0 = y0*rho1d[0][l];
+          ex -= x0*ux_brick_dipole[mz][my][mx];
+          ey -= x0*uy_brick_dipole[mz][my][mx];
+          ez -= x0*uz_brick_dipole[mz][my][mx];
+          vxx -= x0*vdxx_brick_dipole[mz][my][mx];
+          vyy -= x0*vdyy_brick_dipole[mz][my][mx];
+          vzz -= x0*vdzz_brick_dipole[mz][my][mx];
+          vxy -= x0*vdxy_brick_dipole[mz][my][mx];
+          vxz -= x0*vdxz_brick_dipole[mz][my][mx];
+          vyz -= x0*vdyz_brick_dipole[mz][my][mx];
+        }
+      }
+    }
+
+    // convert M-field to mech. and mag. forces
+
+    const double spfactor = mub2mu0 * scale;
+    spx = sp[i][0]*sp[i][3];
+    spy = sp[i][1]*sp[i][3];
+    spz = sp[i][2]*sp[i][3];
+    f[i][0] += spfactor*(vxx*spx + vxy*spy + vxz*spz);
+    f[i][1] += spfactor*(vxy*spx + vyy*spy + vyz*spz);
+    f[i][2] += spfactor*(vxz*spx + vyz*spy + vzz*spz);
+
+    const double spfactorh = mub2mu0hbinv * scale;
+    fm[i][0] += spfactorh*ex;
+    fm[i][1] += spfactorh*ey;
+    fm[i][2] += spfactorh*ez;
+
+    // create a new vector (in atom_spin style ?) to store long-range fm tables
+
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get per-atom energy/virial
+------------------------------------------------------------------------- */
+
+void PPPMDipoleSpin::fieldforce_peratom_spin()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+  FFT_SCALAR ux,uy,uz;
+  FFT_SCALAR v0x,v1x,v2x,v3x,v4x,v5x;
+  FFT_SCALAR v0y,v1y,v2y,v3y,v4y,v5y;
+  FFT_SCALAR v0z,v1z,v2z,v3z,v4z,v5z;
+
+  // loop over my charges, interpolate from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double **sp = atom->sp;
+  double spx,spy,spz;
+  double **x = atom->x;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+    compute_rho1d(dx,dy,dz);
+
+    ux = uy = uz = ZEROF;
+    v0x = v1x = v2x = v3x = v4x = v5x = ZEROF;
+    v0y = v1y = v2y = v3y = v4y = v5y = ZEROF;
+    v0z = v1z = v2z = v3z = v4z = v5z = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      z0 = rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        y0 = z0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          x0 = y0*rho1d[0][l];
+          if (eflag_atom) {
+            ux += x0*ux_brick_dipole[mz][my][mx];
+            uy += x0*uy_brick_dipole[mz][my][mx];
+            uz += x0*uz_brick_dipole[mz][my][mx];
+          }
+          if (vflag_atom) {
+            v0x += x0*v0x_brick_dipole[mz][my][mx];
+            v1x += x0*v1x_brick_dipole[mz][my][mx];
+            v2x += x0*v2x_brick_dipole[mz][my][mx];
+            v3x += x0*v3x_brick_dipole[mz][my][mx];
+            v4x += x0*v4x_brick_dipole[mz][my][mx];
+            v5x += x0*v5x_brick_dipole[mz][my][mx];
+            v0y += x0*v0y_brick_dipole[mz][my][mx];
+            v1y += x0*v1y_brick_dipole[mz][my][mx];
+            v2y += x0*v2y_brick_dipole[mz][my][mx];
+            v3y += x0*v3y_brick_dipole[mz][my][mx];
+            v4y += x0*v4y_brick_dipole[mz][my][mx];
+            v5y += x0*v5y_brick_dipole[mz][my][mx];
+            v0z += x0*v0z_brick_dipole[mz][my][mx];
+            v1z += x0*v1z_brick_dipole[mz][my][mx];
+            v2z += x0*v2z_brick_dipole[mz][my][mx];
+            v3z += x0*v3z_brick_dipole[mz][my][mx];
+            v4z += x0*v4z_brick_dipole[mz][my][mx];
+            v5z += x0*v5z_brick_dipole[mz][my][mx];
+          }
+        }
+      }
+    }
+
+    spx = sp[i][0]*sp[i][3];
+    spy = sp[i][1]*sp[i][3];
+    spz = sp[i][2]*sp[i][3];
+    if (eflag_atom) eatom[i] += spx*ux + spy*uy + spz*uz;
+    if (vflag_atom) {
+      vatom[i][0] += spx*v0x + spy*v0y + spz*v0z;
+      vatom[i][1] += spx*v1x + spy*v1y + spz*v1z;
+      vatom[i][2] += spx*v2x + spy*v2y + spz*v2z;
+      vatom[i][3] += spx*v3x + spy*v3y + spz*v3z;
+      vatom[i][4] += spx*v4x + spy*v4y + spz*v4z;
+      vatom[i][5] += spx*v5x + spy*v5y + spz*v5z;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   Slab-geometry correction term to dampen inter-slab interactions between
+   periodically repeating slabs.  Yields good approximation to 2D Ewald if
+   adequate empty space is left between repeating slabs (J. Chem. Phys.
+   111, 3155).  Slabs defined here to be parallel to the xy plane. Also
+   extended to non-neutral systems (J. Chem. Phys. 131, 094107).
+------------------------------------------------------------------------- */
+
+void PPPMDipoleSpin::slabcorr()
+{
+  // compute local contribution to global spin moment
+
+  double **x = atom->x;
+  double zprd = domain->zprd;
+  int nlocal = atom->nlocal;
+
+  double spin = 0.0;
+  double **sp = atom->sp;
+  double spx,spy,spz;
+  for (int i = 0; i < nlocal; i++) { 
+    spz = sp[i][2]*sp[i][3];
+    spin += spz;
+  }
+
+  // sum local contributions to get global spin moment
+
+  double spin_all;
+  MPI_Allreduce(&spin,&spin_all,1,MPI_DOUBLE,MPI_SUM,world);
+
+  // compute corrections
+
+  const double e_slabcorr = MY_2PI*(spin_all*spin_all/12.0)/volume;
+  const double spscale = mub2mu0 * scale;
+
+  if (eflag_global) energy += spscale * e_slabcorr;
+
+  // per-atom energy
+
+  if (eflag_atom) {
+    double efact = spscale * MY_2PI/volume/12.0;
+    for (int i = 0; i < nlocal; i++) {
+      spz = sp[i][2]*sp[i][3];
+      eatom[i] += efact * spz * spin_all;
+    }
+  }
+
+  // add on mag. force corrections
+
+  double ffact = spscale * (-4.0*MY_PI/volume);
+  double **fm = atom->fm;
+  for (int i = 0; i < nlocal; i++) {
+    fm[i][2] += ffact * spin_all;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute spsum,spsqsum,sp2
+   called initially, when particle count changes, when spins are changed
+------------------------------------------------------------------------- */
+
+void PPPMDipoleSpin::spsum_spsq()
+{
+  const int nlocal = atom->nlocal;
+
+  spsum = spsqsum = sp2 = 0.0;
+  if (atom->sp_flag) {
+    double **sp = atom->sp;
+    double spx, spy, spz;
+    double spsum_local(0.0), spsqsum_local(0.0);
+
+    // not exactly the good loop: need to add norm of spins
+
+    for (int i = 0; i < nlocal; i++) {
+      spx = sp[i][0]*sp[i][3];
+      spy = sp[i][1]*sp[i][3];
+      spz = sp[i][2]*sp[i][3];
+      spsum_local += spx + spy + spz;
+      spsqsum_local += spx*spx + spy*spy + spz*spz;
+    }
+
+    MPI_Allreduce(&spsum_local,&spsum,1,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&spsqsum_local,&spsqsum,1,MPI_DOUBLE,MPI_SUM,world);
+
+    sp2 = spsqsum * mub2mu0;
+  }
+
+  if (sp2 == 0 && comm->me == 0)
+    error->all(FLERR,"Using kspace solver PPPMDipoleSpin on system with no spins");
+}
diff --git a/src/KSPACE/pppm_spin.h b/src/KSPACE/pppm_dipole_spin.h
similarity index 66%
rename from src/KSPACE/pppm_spin.h
rename to src/KSPACE/pppm_dipole_spin.h
index 3b4d42d4ea..347006e586 100644
--- a/src/KSPACE/pppm_spin.h
+++ b/src/KSPACE/pppm_dipole_spin.h
@@ -13,28 +13,23 @@
 
 #ifdef KSPACE_CLASS
 
-KSpaceStyle(pppm/spin,PPPMSpin)
+KSpaceStyle(pppm/dipole/spin,PPPMDipoleSpin)
 
 #else
 
-#ifndef LMP_PPPM_DIPOLE_H
-#define LMP_PPPM_DIPOLE_H
+#ifndef LMP_PPPM_DIPOLE_SPIN_H
+#define LMP_PPPM_DIPOLE_SPIN_H
 
-#include "pppm.h"
+#include "pppm_dipole.h"
 
 namespace LAMMPS_NS {
 
-class PPPMSpin : public PPPM {
+class PPPMDipoleSpin : public PPPMDipole {
  public:
-  PPPMSpin(class LAMMPS *, int, char **);
-  virtual ~PPPMSpin();
+  PPPMDipoleSpin(class LAMMPS *, int, char **);
+  virtual ~PPPMDipoleSpin();
   void init();
-  void setup();
-  void setup_grid();
   void compute(int, int);
-  int timing_1d(int, double &);
-  int timing_3d(int, double &);
-  double memory_usage();
 
  protected:
   double hbar;                  // reduced Planck's constant      
@@ -42,55 +37,15 @@ class PPPMSpin : public PPPM {
   double mu_0;                  // vacuum permeability
   double mub2mu0;               // prefactor for mech force
   double mub2mu0hbinv;          // prefactor for mag force
-  void set_grid_global();
-  double newton_raphson_f();
-
-  void allocate();
-  void allocate_peratom();
-  void deallocate();
-  void deallocate_peratom();
-  void compute_gf_denom();
 
   void slabcorr();
 
-  // grid communication
-
-  void pack_forward(int, FFT_SCALAR *, int, int *);
-  void unpack_forward(int, FFT_SCALAR *, int, int *);
-  void pack_reverse(int, FFT_SCALAR *, int, int *);
-  void unpack_reverse(int, FFT_SCALAR *, int, int *);
-
   // spin
 
-  FFT_SCALAR ***densityx_brick_spin,***densityy_brick_spin,***densityz_brick_spin;
-  FFT_SCALAR ***vdxx_brick_spin,***vdyy_brick_spin,***vdzz_brick_spin;
-  FFT_SCALAR ***vdxy_brick_spin,***vdxz_brick_spin,***vdyz_brick_spin;
-  FFT_SCALAR ***ux_brick_spin,***uy_brick_spin,***uz_brick_spin;
-  FFT_SCALAR ***v0x_brick_spin,***v1x_brick_spin,***v2x_brick_spin;
-  FFT_SCALAR ***v3x_brick_spin,***v4x_brick_spin,***v5x_brick_spin;
-  FFT_SCALAR ***v0y_brick_spin,***v1y_brick_spin,***v2y_brick_spin;
-  FFT_SCALAR ***v3y_brick_spin,***v4y_brick_spin,***v5y_brick_spin;
-  FFT_SCALAR ***v0z_brick_spin,***v1z_brick_spin,***v2z_brick_spin;
-  FFT_SCALAR ***v3z_brick_spin,***v4z_brick_spin,***v5z_brick_spin;
-  FFT_SCALAR *work3,*work4;
-  FFT_SCALAR *densityx_fft_spin,*densityy_fft_spin,*densityz_fft_spin;
-  class GridComm *cg_spin;
-  class GridComm *cg_peratom_spin;
-  int only_spin_flag;
   double spsum,spsqsum,sp2;
-  double find_gewald_spin(double, double, bigint, double, double);
-  double newton_raphson_f_spin(double, double, bigint, double, double);
-  double derivf_spin(double, double, bigint, double, double);
-  double compute_df_kspace_spin();
-  double compute_qopt_spin();
-  void compute_gf_spin();
   void make_rho_spin();
-  void brick2fft_spin();
-  void poisson_ik_spin();
-  void poisson_peratom_spin();
   void fieldforce_ik_spin();
   void fieldforce_peratom_spin();
-  double final_accuracy_spin();
   void spsum_spsq();
 
 };
@@ -102,9 +57,9 @@ class PPPMSpin : public PPPM {
 
 /* ERROR/WARNING messages:
 
-E: Cannot (yet) use charges with Kspace style PPPMSpin
+E: Cannot (yet) use charges with Kspace style PPPMDipoleSpin
 
-Charge-spin interactions are not yet implemented in PPPMSpin so this
+Charge-spin interactions are not yet implemented in PPPMDipoleSpin so this
 feature is not yet supported.
 
 E: Must redefine kspace_style after changing to triclinic box
@@ -123,11 +78,11 @@ E: Cannot (yet) use 'electron' units with spins
 
 This feature is not yet supported.
 
-E: Cannot yet use triclinic cells with PPPMSpin
+E: Cannot yet use triclinic cells with PPPMDipoleSpin
 
 This feature is not yet supported.
 
-E: Cannot yet use TIP4P with PPPMSpin
+E: Cannot yet use TIP4P with PPPMDipoleSpin
 
 This feature is not yet supported.
 
@@ -207,9 +162,9 @@ outside a processor's sub-domain or even the entire simulation box.
 This indicates bad physics, e.g. due to highly overlapping atoms, too
 large a timestep, etc.
 
-E: Using kspace solver PPPMSpin on system with no spins
+E: Using kspace solver PPPMDipoleSpin on system with no spins
 
-Must have non-zero spins with PPPMSpin.
+Must have non-zero spins with PPPMDipoleSpin.
 
 E: Must use kspace_modify gewald for system with no spins
 
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index 6460a6185f..fb2b6dd797 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -48,7 +48,7 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
   comm_x_only = 0;
   comm_f_only = 0;
   size_forward = 7;
-  size_reverse = 6;
+  size_reverse = 9;
   size_border = 10;
   size_velocity = 3;
   size_data_atom = 9;
@@ -58,7 +58,6 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
   atom->sp_flag = 1;
 }
 
-
 /* ----------------------------------------------------------------------
    grow atom arrays
    n = 0 grows arrays by a chunk
@@ -88,6 +87,7 @@ void AtomVecSpin::grow(int n)
 
   sp = memory->grow(atom->sp,nmax,4,"atom:sp");
   fm = memory->grow(atom->fm,nmax*comm->nthreads,3,"atom:fm");
+  fm_long = memory->grow(atom->fm_long,nmax*comm->nthreads,3,"atom:fm_long");
 
   if (atom->nextra_grow)
     for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
@@ -103,7 +103,7 @@ void AtomVecSpin::grow_reset()
   tag = atom->tag; type = atom->type;
   mask = atom->mask; image = atom->image;
   x = atom->x; v = atom->v; f = atom->f;
-  sp = atom->sp; fm = atom->fm;
+  sp = atom->sp; fm = atom->fm; fm_long = atom->fm_long;
 }
 
 
@@ -342,6 +342,9 @@ int AtomVecSpin::pack_reverse(int n, int first, double *buf)
     buf[m++] = fm[i][0];
     buf[m++] = fm[i][1];
     buf[m++] = fm[i][2];
+    buf[m++] = fm_long[i][0];
+    buf[m++] = fm_long[i][1];
+    buf[m++] = fm_long[i][2];
   }
 
   return m;
@@ -361,6 +364,9 @@ void AtomVecSpin::unpack_reverse(int n, int *list, double *buf)
     fm[j][0] += buf[m++];
     fm[j][1] += buf[m++];
     fm[j][2] += buf[m++];
+    fm_long[j][0] += buf[m++];
+    fm_long[j][1] += buf[m++];
+    fm_long[j][2] += buf[m++];
   }
 }
 
@@ -939,6 +945,7 @@ bigint AtomVecSpin::memory_usage()
 
   if (atom->memcheck("sp")) bytes += memory->usage(sp,nmax,4);
   if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3);
+  if (atom->memcheck("fm_long")) bytes += memory->usage(fm_long,nmax*comm->nthreads,3);
 
   return bytes;
 }
@@ -947,6 +954,7 @@ void AtomVecSpin::force_clear(int n, size_t nbytes)
 {
   memset(&atom->f[0][0],0,3*nbytes);
   memset(&atom->fm[0][0],0,3*nbytes);
+  memset(&atom->fm_long[0][0],0,3*nbytes);
 }
 
 
diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h
index 34bc55b99f..1f1c34df52 100644
--- a/src/SPIN/atom_vec_spin.h
+++ b/src/SPIN/atom_vec_spin.h
@@ -68,10 +68,12 @@ class AtomVecSpin : public AtomVec {
   int *type,*mask;
   imageint *image;
   double **x,**v,**f;		// lattice quantities
-  double **sp,**fm;		// spin quantities
-  				// sp[i][0-2] direction of the spin i
+  
+  				// spin quantities
+  double **sp;			// sp[i][0-2] direction of the spin i
 				// sp[i][3] atomic magnetic moment of the spin i
-
+  double **fm;			// fm[i][0-2] direction of magnetic precession
+  double **fm_long;		// storage of long-range spin prec. components
 };
 
 }
diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp
index cc074bb97d..74570afbce 100644
--- a/src/SPIN/pair_spin_exchange.cpp
+++ b/src/SPIN/pair_spin_exchange.cpp
@@ -441,8 +441,6 @@ void PairSpinExchange::allocate()
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
 }
 
-
-
 /* ----------------------------------------------------------------------
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
@@ -527,4 +525,3 @@ void PairSpinExchange::read_restart_settings(FILE *fp)
   MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
   MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
 }
-
diff --git a/src/SPIN/pair_spin_long.cpp b/src/SPIN/pair_spin_long.cpp
index 95c4e6b5a9..ca4f3d5e24 100644
--- a/src/SPIN/pair_spin_long.cpp
+++ b/src/SPIN/pair_spin_long.cpp
@@ -13,19 +13,19 @@
 
 /* ------------------------------------------------------------------------
    Contributing authors: Julien Tranchida (SNL)
-                         Stan Moore (SNL)
-   
-   Please cite the related publication:
-   Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). 
-   Massively parallel symplectic algorithm for coupled magnetic spin dynamics 
-   and molecular dynamics. arXiv preprint arXiv:1801.10233.
-------------------------------------------------------------------------- */
+                         Aidan Thompson (SNL)
 
+   Please cite the related publication:
+   Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
+   Massively parallel symplectic algorithm for coupled magnetic spin dynamics
+   and molecular dynamics. Journal of Computational Physics.
+------------------------------------------------------------------------- */
 
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
+
 #include "pair_spin_long.h"
 #include "atom.h"
 #include "comm.h"
@@ -80,10 +80,154 @@ PairSpinLong::~PairSpinLong()
 {
   if (allocated) {
     memory->destroy(setflag);
-    memory->destroy(cutsq);
+    memory->destroy(cut_spin_long);
   }
 }
 
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairSpinLong::settings(int narg, char **arg)
+{
+  if (narg < 1 || narg > 2)
+    error->all(FLERR,"Incorrect args in pair_style command");
+
+  if (strcmp(update->unit_style,"metal") != 0)
+    error->all(FLERR,"Spin simulations require metal unit style");
+
+  cut_spin_long_global = force->numeric(FLERR,arg[0]);
+  //cut_spin = force->numeric(FLERR,arg[0]);
+  
+  // reset cutoffs that have been explicitly set
+  
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++) {
+      for (j = i+1; j <= atom->ntypes; j++) {
+        if (setflag[i][j]) {
+          cut_spin_long[i][j] = cut_spin_long_global;
+        }
+      }
+    }
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairSpinLong::coeff(int narg, char **arg)
+{
+  if (!allocated) allocate();
+  
+  // check if args correct
+
+  if (strcmp(arg[2],"long") != 0)
+    error->all(FLERR,"Incorrect args in pair_style command");
+  if (narg != 3) 
+    error->all(FLERR,"Incorrect args in pair_style command");
+  
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double spin_long_cut_one = force->numeric(FLERR,arg[3]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      setflag[i][j] = 1;
+      cut_spin_long[i][j] = spin_long_cut_one;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairSpinLong::init_style()
+{
+  if (!atom->sp_flag)
+    error->all(FLERR,"Pair spin requires atom/spin style");
+  
+  // need a full neighbor list
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  
+  // checking if nve/spin is a listed fix
+
+  int ifix = 0;
+  while (ifix < modify->nfix) {
+    if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
+    ifix++;
+  }
+  if (ifix == modify->nfix)
+    error->all(FLERR,"pair/spin style requires nve/spin");
+
+  // get the lattice_flag from nve/spin
+
+  for (int i = 0; i < modify->nfix; i++) {
+    if (strcmp(modify->fix[i]->style,"nve/spin") == 0) {
+      lockfixnvespin = (FixNVESpin *) modify->fix[i];
+      lattice_flag = lockfixnvespin->lattice_flag;
+    }
+  }
+
+  // insure use of KSpace long-range solver, set g_ewald
+
+  if (force->kspace == NULL)
+    error->all(FLERR,"Pair style requires a KSpace style");
+
+  g_ewald = force->kspace->g_ewald;
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairSpinLong::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+ 
+  cut_spin_long[j][i] = cut_spin_long[i][j];
+
+  return cut_spin_long_global;
+}
+
+/* ----------------------------------------------------------------------
+   extract the larger cutoff if "cut" or "cut_coul"
+------------------------------------------------------------------------- */
+
+void *PairSpinLong::extract(const char *str, int &dim)
+{
+  if (strcmp(str,"cut") == 0) {
+    dim = 0;
+    return (void *) &cut_spin_long_global;
+  } else if (strcmp(str,"cut_coul") == 0) {
+    dim = 0;
+    return (void *) &cut_spin_long_global;
+  } else if (strcmp(str,"ewald_order") == 0) {
+    ewald_order = 0;
+    ewald_order |= 1<<1;
+    ewald_order |= 1<<3;
+    dim = 0;
+    return (void *) &ewald_order;
+  } else if (strcmp(str,"ewald_mix") == 0) {
+    dim = 0;
+    return (void *) &mix_flag;
+  }
+  return NULL;
+}
+
 /* ---------------------------------------------------------------------- */
 
 void PairSpinLong::compute(int eflag, int vflag)
@@ -95,6 +239,7 @@ void PairSpinLong::compute(int eflag, int vflag)
   double evdwl,ecoul;
   double xi[3],rij[3];
   double spi[4],spj[4],fi[3],fmi[3];
+  double local_cut2;
   double pre1,pre2,pre3;
   int *ilist,*jlist,*numneigh,**firstneigh;  
 
@@ -156,26 +301,25 @@ void PairSpinLong::compute(int eflag, int vflag)
       rij[2] = x[j][2] - xi[2];
       rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
 
-      if (rsq < cutsq[itype][jtype]) {
+      local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
+
+      if (rsq < local_cut2) {
         r2inv = 1.0/rsq;
         rinv = sqrt(r2inv);
 
-        if (rsq < cut_spinsq) {
-          r = sqrt(rsq);
-          grij = g_ewald * r;
-          expm2 = exp(-grij*grij);
-          t = 1.0 / (1.0 + EWALD_P*grij);
-          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+        r = sqrt(rsq);
+        grij = g_ewald * r;
+        expm2 = exp(-grij*grij);
+        t = 1.0 / (1.0 + EWALD_P*grij);
+        erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
 
-          bij[0] = erfc * rinv;
-          bij[1] = (bij[0] + pre1*expm2) * r2inv;
-          bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
-          bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
+        bij[0] = erfc * rinv;
+        bij[1] = (bij[0] + pre1*expm2) * r2inv;
+        bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
+        bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
 
-	  compute_long(i,j,rij,bij,fmi,spi,spj);
-	  compute_long_mech(i,j,rij,bij,fmi,spi,spj);
-          
-	}
+	compute_long(i,j,rij,bij,fmi,spi,spj);
+	compute_long_mech(i,j,rij,bij,fmi,spi,spj);
       }
 
       // force accumulation
@@ -194,7 +338,7 @@ void PairSpinLong::compute(int eflag, int vflag)
       }
 
       if (eflag) {
-	if (rsq <= cut_spinsq) {
+	if (rsq <= local_cut2) {
 	  evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] + 
 	    spi[2]*fmi[2];
 	  evdwl *= hbar;
@@ -219,6 +363,7 @@ void PairSpinLong::compute_single_pair(int ii, double fmi[3])
   double r,rinv,r2inv,rsq;
   double grij,expm2,t,erfc;
   double bij[4],xi[3],rij[3],spi[4],spj[4];
+  double local_cut2;
   double pre1,pre2,pre3;
   int *ilist,*jlist,*numneigh,**firstneigh;  
 
@@ -267,25 +412,24 @@ void PairSpinLong::compute_single_pair(int ii, double fmi[3])
     rij[2] = x[j][2] - xi[2];
     rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
 
-    if (rsq < cutsq[itype][jtype]) {
+    local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
+
+    if (rsq < local_cut2) {
       r2inv = 1.0/rsq;
       rinv = sqrt(r2inv);
 
-      if (rsq < cut_spinsq) {
-        r = sqrt(rsq);
-        grij = g_ewald * r;
-        expm2 = exp(-grij*grij);
-        t = 1.0 / (1.0 + EWALD_P*grij);
-        erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+      r = sqrt(rsq);
+      grij = g_ewald * r;
+      expm2 = exp(-grij*grij);
+      t = 1.0 / (1.0 + EWALD_P*grij);
+      erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
 
-        bij[0] = erfc * rinv;
-        bij[1] = (bij[0] + pre1*expm2) * r2inv;
-        bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
-        bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
+      bij[0] = erfc * rinv;
+      bij[1] = (bij[0] + pre1*expm2) * r2inv;
+      bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
+      bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
 
-        compute_long(i,j,rij,bij,fmi,spi,spj);
-        
-      }
+      compute_long(i,j,rij,bij,fmi,spi,spj);
     }
   }
 
@@ -361,111 +505,7 @@ void PairSpinLong::allocate()
     for (int j = i; j <= n; j++)
       setflag[i][j] = 0;
 
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairSpinLong::settings(int narg, char **arg)
-{
-  if (narg < 1 || narg > 2)
-    error->all(FLERR,"Incorrect args in pair_style command");
-
-  if (strcmp(update->unit_style,"metal") != 0)
-    error->all(FLERR,"Spin simulations require metal unit style");
-
-  cut_spin = force->numeric(FLERR,arg[0]);
-
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairSpinLong::coeff(int narg, char **arg)
-{
-  if (narg < 4 || narg > 5)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  // check if args correct
-
-  if (strcmp(arg[2],"long") != 0)
-    error->all(FLERR,"Incorrect args in pair_style command");
-  if (narg != 3) 
-    error->all(FLERR,"Incorrect args in pair_style command");
-  
-  int ilo,ihi,jlo,jhi;
-  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairSpinLong::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
-  
-  double cut = cut_spin;
-  return cut;
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairSpinLong::init_style()
-{
-  if (!atom->sp_flag)
-    error->all(FLERR,"Pair spin requires atom/spin style");
-  
-  // need a full neighbor list
-
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->half = 0;
-  neighbor->requests[irequest]->full = 1;
-  
-  // checking if nve/spin is a listed fix
-
-  int ifix = 0;
-  while (ifix < modify->nfix) {
-    if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
-    ifix++;
-  }
-  if (ifix == modify->nfix)
-    error->all(FLERR,"pair/spin style requires nve/spin");
-
-  // get the lattice_flag from nve/spin
-
-  for (int i = 0; i < modify->nfix; i++) {
-    if (strcmp(modify->fix[i]->style,"nve/spin") == 0) {
-      lockfixnvespin = (FixNVESpin *) modify->fix[i];
-      lattice_flag = lockfixnvespin->lattice_flag;
-    }
-  }
-
-  // insure use of KSpace long-range solver, set g_ewald
-
-  if (force->kspace == NULL)
-    error->all(FLERR,"Pair style requires a KSpace style");
-
-  g_ewald = force->kspace->g_ewald;
-
-  cut_spinsq = cut_spin * cut_spin;
+  memory->create(cut_spin_long,n+1,n+1,"pair:cut_spin_long");
 }
 
 /* ----------------------------------------------------------------------
@@ -477,10 +517,14 @@ void PairSpinLong::write_restart(FILE *fp)
   write_restart_settings(fp);
 
   int i,j;
-  for (i = 1; i <= atom->ntypes; i++)
+  for (i = 1; i <= atom->ntypes; i++) {
     for (j = i; j <= atom->ntypes; j++) {
       fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+	fwrite(&cut_spin_long[i][j],sizeof(int),1,fp);
+      }
     }
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -495,11 +539,18 @@ void PairSpinLong::read_restart(FILE *fp)
 
   int i,j;
   int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++)
+  for (i = 1; i <= atom->ntypes; i++) {
     for (j = i; j <= atom->ntypes; j++) {
       if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
       MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+	if (me == 0) {
+	  fread(&cut_spin_long[i][j],sizeof(int),1,fp);
+	}
+	MPI_Bcast(&cut_spin_long[i][j],1,MPI_INT,0,world);
+      }
     }
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -508,7 +559,7 @@ void PairSpinLong::read_restart(FILE *fp)
 
 void PairSpinLong::write_restart_settings(FILE *fp)
 {
-  fwrite(&cut_spin,sizeof(double),1,fp);
+  fwrite(&cut_spin_long_global,sizeof(double),1,fp);
   fwrite(&mix_flag,sizeof(int),1,fp);
 }
 
@@ -519,32 +570,9 @@ void PairSpinLong::write_restart_settings(FILE *fp)
 void PairSpinLong::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
-    fread(&cut_spin,sizeof(double),1,fp);
+    fread(&cut_spin_long_global,sizeof(double),1,fp);
     fread(&mix_flag,sizeof(int),1,fp);
   }
-  MPI_Bcast(&cut_spin,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_spin_long_global,1,MPI_DOUBLE,0,world);
   MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
 }
-
-/* ---------------------------------------------------------------------- */
-
-void *PairSpinLong::extract(const char *str, int &dim)
-{
-  if (strcmp(str,"cut") == 0) {
-    dim = 0;
-    return (void *) &cut_spin;
-  } else if (strcmp(str,"cut_coul") == 0) {
-    dim = 0;
-    return (void *) &cut_spin;
-  } else if (strcmp(str,"ewald_order") == 0) {
-    ewald_order = 0;
-    ewald_order |= 1<<1;
-    ewald_order |= 1<<3;
-    dim = 0;
-    return (void *) &ewald_order;
-  } else if (strcmp(str,"ewald_mix") == 0) {
-    dim = 0;
-    return (void *) &mix_flag;
-  }
-  return NULL;
-}
diff --git a/src/SPIN/pair_spin_long.h b/src/SPIN/pair_spin_long.h
index 867b771f74..0cdf6d2b80 100644
--- a/src/SPIN/pair_spin_long.h
+++ b/src/SPIN/pair_spin_long.h
@@ -49,6 +49,8 @@ class PairSpinLong : public PairSpin {
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
+  
+  double cut_spin_long_global;	// global long cutoff distance 
 
  protected:
   double hbar;	 		// reduced Planck's constant
@@ -56,7 +58,8 @@ class PairSpinLong : public PairSpin {
   double mu_0;			// vacuum permeability
   double mub2mu0;		// prefactor for mech force
   double mub2mu0hbinv;		// prefactor for mag force
-  double cut_spin, cut_spinsq;
+
+  double **cut_spin_long;	// cutoff distance long
 
   double g_ewald;
   int ewald_order;

From cf1d421e10cf384098210c32cf3ea2374baf55e9 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Thu, 23 Aug 2018 15:18:30 -0600
Subject: [PATCH 005/760] Commit JT 082318 - corrected memory errors in
 pppm_dipole and pppm_dipole_spin - created fm_long in atom_vec_spin - fm_long
 added to fm in initial_integrate (in ComputeInteractionsSpin)

---
 .../SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy |  1 +
 .../exchange_fit_hcp_co/exchange_fit.py       | 32 +++++++
 .../exchange_fit_hcp_co/exchange_hcp_co.dat   |  9 ++
 examples/SPIN/pppm_spin/in.dipole.pppm_dipole | 55 +++++++++++
 examples/SPIN/pppm_spin/in.spin.pppm_spin     | 61 ++++++++++++
 src/KSPACE/pppm.cpp                           |  6 +-
 src/KSPACE/pppm_dipole.cpp                    | 93 +++++++++----------
 src/KSPACE/pppm_dipole.h                      |  8 +-
 src/KSPACE/pppm_dipole_spin.cpp               | 84 +++++++++--------
 src/KSPACE/pppm_dipole_spin.h                 |  1 -
 src/SPIN/atom_vec_spin.cpp                    |  1 -
 src/SPIN/fix_nve_spin.cpp                     | 18 ++++
 src/SPIN/fix_nve_spin.h                       |  3 +-
 src/SPIN/pair_spin_long.cpp                   | 11 ++-
 src/atom.cpp                                  |  3 +-
 src/atom.h                                    |  1 +
 src/pair.h                                    |  2 +-
 17 files changed, 288 insertions(+), 101 deletions(-)
 create mode 120000 examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy
 create mode 100644 examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_fit.py
 create mode 100644 examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_hcp_co.dat
 create mode 100644 examples/SPIN/pppm_spin/in.dipole.pppm_dipole
 create mode 100644 examples/SPIN/pppm_spin/in.spin.pppm_spin

diff --git a/examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy
new file mode 120000
index 0000000000..6a47c9eebe
--- /dev/null
+++ b/examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy
@@ -0,0 +1 @@
+../cobalt_fcc/Co_PurjaPun_2012.eam.alloy
\ No newline at end of file
diff --git a/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_fit.py b/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_fit.py
new file mode 100644
index 0000000000..fa7dba417e
--- /dev/null
+++ b/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_fit.py
@@ -0,0 +1,32 @@
+#Program fitting the exchange interaction
+#Model curve: Bethe-Slater function
+import numpy as np, pylab, tkinter
+import matplotlib.pyplot as plt
+from scipy.optimize import curve_fit
+from decimal import *
+
+print("Loop begin")
+
+#Definition of the Bethe-Slater function
+def func(x,a,b,c):
+    return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2)
+
+#Exchange coeff table (data to fit)
+rdata, Jdata = np.loadtxt('exchange_hcp_co.dat', usecols=(0,1), unpack=True)
+plt.plot(rdata, Jdata, 'b-', label='data')
+
+#Perform the fit
+popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.]))
+plt.plot(rdata, func(rdata, *popt), 'r--', label='fit')
+
+#Print the fitted params
+print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt))
+
+#Ploting the result
+plt.xlabel('r_ij')
+pylab.xlim([0,6.5])
+plt.ylabel('J_ij')
+plt.legend()
+plt.show()
+
+print("Loop end")
diff --git a/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_hcp_co.dat b/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_hcp_co.dat
new file mode 100644
index 0000000000..0968fa3edb
--- /dev/null
+++ b/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_hcp_co.dat
@@ -0,0 +1,9 @@
+2.25569176882662 73.37931034482759
+2.3817863397548162 47.99999999999999
+2.4518388791593697 34.39080459770115
+2.507880910683012 31.816091954022987
+2.5359019264448337 28.137931034482747
+2.5779334500875657 25.011494252873554
+2.6339754816112086 19.126436781609186
+2.760070052539404 13.241379310344826
+3.5446584938704033 6.068965517241367
diff --git a/examples/SPIN/pppm_spin/in.dipole.pppm_dipole b/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
new file mode 100644
index 0000000000..804ddad1e2
--- /dev/null
+++ b/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
@@ -0,0 +1,55 @@
+# 3d Lennard-Jones melt
+
+units		lj
+#atom_style	charge
+atom_style      hybrid sphere dipole
+processors      * 1 1
+
+lattice		fcc 0.8442
+#region		box block 0 10 0 10 0 10
+region		box block 0 5 0 5 0 5
+create_box	3 box
+create_atoms	1 box
+mass		* 1.0
+
+region		long block 3 6 0 10 0 10
+set             region long type 2
+set             group all dipole/random 98934 0.75
+#set type 1:2    charge 0.0
+
+velocity	all create 1.0 87287
+
+#pair_style	lj/long/coul/long long off 2.5
+#pair_coeff	* * 1.0 1.0 2.5
+#pair_coeff      * 2 1.0 1.0 5.0
+pair_style      lj/cut/dipole/long 3.0
+pair_coeff      * * 1.0 1.0
+
+#kspace_style    pppm/disp 1.0e-4
+kspace_style    pppm/dipole 1.0e-4
+kspace_modify   gewald/disp 0.1
+
+neighbor	0.3 bin
+neigh_modify	every 2 delay 4 check yes
+
+group		fast type 1
+group		slow type 2
+fix		0 all balance 20 1.0 shift x 5 1.0 &
+                weight group 2 fast 1.0 slow 2.0 weight time 0.66
+
+fix		1 all nve
+
+#dump		id all atom 50 dump.melt
+
+#dump		2 all image 25 image.*.jpg type type &
+#		axes yes 0.8 0.02 view 60 -30
+#dump_modify	2 pad 3
+
+#dump		3 all movie 25 movie.mpg type type &
+#		axes yes 0.8 0.02 view 60 -30
+#dump_modify	3 pad 3
+
+#thermo		50
+thermo		1
+#run		500
+run		5
diff --git a/examples/SPIN/pppm_spin/in.spin.pppm_spin b/examples/SPIN/pppm_spin/in.spin.pppm_spin
new file mode 100644
index 0000000000..87d18f4d16
--- /dev/null
+++ b/examples/SPIN/pppm_spin/in.spin.pppm_spin
@@ -0,0 +1,61 @@
+# hcp cobalt in a 3d periodic box
+
+clear 
+units	 	metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array 
+
+lattice 	hcp 2.5071
+region 		box block 0.0 20.0 0.0 20.0 0.0 8.0
+create_box 	1 box
+create_atoms 	1 box
+
+# setting mass, mag. moments, and interactions for hcp cobalt
+
+mass		1 58.93
+
+#set 		group all spin/random 31 1.72
+set 		group all spin 1.72 0.0 0.0 1.0 
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long 8.0
+#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
+pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+pair_coeff 	* * spin/long long 8.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+kspace_style pppm/dipole/spin 1.0e-4
+
+#fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
+fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 		2 all langevin/spin 0.0 0.0 21
+fix 		3 all nve/spin lattice yes
+
+timestep	0.0001
+
+
+compute 	out_mag    all compute/spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magnorm v_emag temp etotal
+thermo          10
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		20000
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 132389b7d6..8eec8e2542 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -100,6 +100,9 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
   nyhi_in = nylo_in = nyhi_out = nylo_out = 0;
   nzhi_in = nzlo_in = nzhi_out = nzlo_out = 0;
 
+  // test 
+  nlower = nupper = 0;
+
   density_brick = vdx_brick = vdy_brick = vdz_brick = NULL;
   density_fft = NULL;
   u_brick = NULL;
@@ -1428,12 +1431,13 @@ void PPPM::set_grid_local()
   double zprd = prd[2];
   double zprd_slab = zprd*slab_volfactor;
 
-  double dist[3];
+  double dist[3] = {0.0,0.0,0.0};
   double cuthalf = 0.5*neighbor->skin + qdist;
   if (triclinic == 0) dist[0] = dist[1] = dist[2] = cuthalf;
   else kspacebbox(cuthalf,&dist[0]);
 
   int nlo,nhi;
+  nlo = nhi = 0;
 
   nlo = static_cast<int> ((sublo[0]-dist[0]-boxlo[0]) *
                             nx_pppm/xprd + shift) - OFFSET;
diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp
index a03f5b9980..4d2b594af8 100644
--- a/src/KSPACE/pppm_dipole.cpp
+++ b/src/KSPACE/pppm_dipole.cpp
@@ -116,9 +116,10 @@ void PPPMDipole::init()
   // error check
 
   dipoleflag = atom->mu?1:0;
-  qsum_qsq(0);
+  qsum_qsq(0); // q[i] might not be declared ?
+
   if (dipoleflag && q2)
-    error->all(FLERR,"Cannot (yet) uses charges with Kspace style PPPMDipole");
+    error->all(FLERR,"Cannot (yet) use charges with Kspace style PPPMDipole");
 
   triclinic_check();
 
@@ -168,7 +169,9 @@ void PPPMDipole::init()
   cutoff = *p_cutoff;
 
   // kspace TIP4P not yet supported
+  // qdist = offset only for TIP4P fictitious charge
 
+  qdist = 0.0;
   if (tip4pflag)
     error->all(FLERR,"Cannot yet use TIP4P with PPPMDipole");
 
@@ -206,7 +209,7 @@ void PPPMDipole::init()
                      "beyond nearest neighbor processor");
 
     compute_gf_denom();
-    set_grid_global(mu2);
+    set_grid_global();
     set_grid_local();
     if (overlap_allowed) break;
 
@@ -235,7 +238,7 @@ void PPPMDipole::init()
 
   // calculate the final accuracy
 
-  double estimated_accuracy = final_accuracy_dipole(mu2);
+  double estimated_accuracy = final_accuracy_dipole();
 
   // print stats
 
@@ -607,7 +610,7 @@ void PPPMDipole::allocate()
   // summation coeffs
 
   order_allocated = order;
-  memory->create(gf_b,order,"pppm_dipole:gf_b");
+  if (!gf_b) memory->create(gf_b,order,"pppm_dipole:gf_b");
   memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm_dipole:rho1d");
   memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm_dipole:drho1d");
   memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm_dipole:rho_coeff");
@@ -791,7 +794,8 @@ void PPPMDipole::deallocate_peratom()
    used for charge accumulation, FFTs, and electric field interpolation
 ------------------------------------------------------------------------- */
 
-void PPPMDipole::set_grid_global(double dipole2)
+//void PPPMDipole::set_grid_global(double dipole2)
+void PPPMDipole::set_grid_global()
 {
   // use xprd,yprd,zprd
   // adjust z dimension for 2d slab PPPMDipole
@@ -813,14 +817,11 @@ void PPPMDipole::set_grid_global(double dipole2)
   if (!gewaldflag) {
     if (accuracy <= 0.0)
       error->all(FLERR,"KSpace accuracy must be > 0");
-    //if (mu2 == 0.0)
-    if (dipole2 == 0.0)
+    if (mu2 == 0.0)
      error->all(FLERR,"Must use kspace_modify gewald for systems with no dipoles");
     g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
-    //Try Newton Solver
     double g_ewald_new =
-      find_gewald_dipole(g_ewald,cutoff,natoms,xprd*yprd*zprd,dipole2);
-      //find_gewald_dipole(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2);
+      find_gewald_dipole(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2);
     if (g_ewald_new > 0.0) g_ewald = g_ewald_new;
     else error->warning(FLERR,"PPPMDipole dipole Newton solver failed, "
                         "using old method to estimate g_ewald");
@@ -837,6 +838,7 @@ void PPPMDipole::set_grid_global(double dipole2)
     while (1) {
 
       // set grid dimension
+      
       nx_pppm = static_cast<int> (xprd/h_x);
       ny_pppm = static_cast<int> (yprd/h_y);
       nz_pppm = static_cast<int> (zprd_slab/h_z);
@@ -845,7 +847,8 @@ void PPPMDipole::set_grid_global(double dipole2)
       if (ny_pppm <= 1) ny_pppm = 2;
       if (nz_pppm <= 1) nz_pppm = 2;
 
-      //set local grid dimension
+      // set local grid dimension
+      
       int npey_fft,npez_fft;
       if (nz_pppm >= nprocs) {
         npey_fft = 1;
@@ -862,7 +865,7 @@ void PPPMDipole::set_grid_global(double dipole2)
       nzlo_fft = me_z*nz_pppm/npez_fft;
       nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
 
-      double df_kspace = compute_df_kspace_dipole(dipole2);
+      double df_kspace = compute_df_kspace_dipole();
 
       count++;
 
@@ -895,7 +898,7 @@ void PPPMDipole::set_grid_global(double dipole2)
    compute estimated kspace force error for dipoles
 ------------------------------------------------------------------------- */
 
-double PPPMDipole::compute_df_kspace_dipole(double dipole2)
+double PPPMDipole::compute_df_kspace_dipole()
 {
   double xprd = domain->xprd;
   double yprd = domain->yprd;
@@ -903,8 +906,7 @@ double PPPMDipole::compute_df_kspace_dipole(double dipole2)
   double zprd_slab = zprd*slab_volfactor;
   bigint natoms = atom->natoms;
   double qopt = compute_qopt_dipole();
-  //double df_kspace = sqrt(qopt/natoms)*mu2/(3.0*xprd*yprd*zprd_slab);
-  double df_kspace = sqrt(qopt/natoms)*dipole2/(3.0*xprd*yprd*zprd_slab);
+  double df_kspace = sqrt(qopt/natoms)*mu2/(3.0*xprd*yprd*zprd_slab);
   return df_kspace;
 }
 
@@ -1101,27 +1103,27 @@ void PPPMDipole::compute_gf_dipole()
    calculate f(x) for use in Newton-Raphson solver
 ------------------------------------------------------------------------- */
 
-//double PPPMDipole::newton_raphson_f()
-//{
-//  double xprd = domain->xprd;
-//  double yprd = domain->yprd;
-//  double zprd = domain->zprd;
-//  bigint natoms = atom->natoms;
-//
-//  double df_rspace,df_kspace;
-//  double vol = xprd*yprd*zprd;
-//  double a = cutoff*g_ewald;
-//  double rg2 = a*a;
-//  double rg4 = rg2*rg2;
-//  double rg6 = rg4*rg2;
-//  double Cc = 4.0*rg4 + 6.0*rg2 + 3.0;
-//  double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0;
-//  df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
-//      sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * exp(-rg2));
-//  df_kspace = compute_df_kspace_dipole();
-//
-//  return df_rspace - df_kspace;
-//}
+double PPPMDipole::newton_raphson_f()
+{
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  bigint natoms = atom->natoms;
+
+  double df_rspace,df_kspace;
+  double vol = xprd*yprd*zprd;
+  double a = cutoff*g_ewald;
+  double rg2 = a*a;
+  double rg4 = rg2*rg2;
+  double rg6 = rg4*rg2;
+  double Cc = 4.0*rg4 + 6.0*rg2 + 3.0;
+  double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0;
+  df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
+      sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * exp(-rg2));
+  df_kspace = compute_df_kspace_dipole();
+
+  return df_rspace - df_kspace;
+}
 
 /* ----------------------------------------------------------------------
    find g_ewald parameter for dipoles based on desired accuracy
@@ -1184,7 +1186,7 @@ double PPPMDipole::derivf_dipole(double x, double Rc,
    calculate the final estimate of the accuracy
 ------------------------------------------------------------------------- */
 
-double PPPMDipole::final_accuracy_dipole(double dipole2)
+double PPPMDipole::final_accuracy_dipole()
 {
   double xprd = domain->xprd;
   double yprd = domain->yprd;
@@ -1193,7 +1195,7 @@ double PPPMDipole::final_accuracy_dipole(double dipole2)
   bigint natoms = atom->natoms;
   if (natoms == 0) natoms = 1; // avoid division by zero
 
-  double df_kspace = compute_df_kspace_dipole(mu2);
+  double df_kspace = compute_df_kspace_dipole();
 
   double a = cutoff*g_ewald;
   double rg2 = a*a;
@@ -1201,10 +1203,7 @@ double PPPMDipole::final_accuracy_dipole(double dipole2)
   double rg6 = rg4*rg2;
   double Cc = 4.0*rg4 + 6.0*rg2 + 3.0;
   double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0;
-  //double df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
-  //  sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) *
-  //  exp(-rg2));
-  double df_rspace = (dipole2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
+  double df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) *
     sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) *
     exp(-rg2));
 
@@ -2521,11 +2520,11 @@ double PPPMDipole::memory_usage()
   double bytes = nmax*3 * sizeof(double);
   int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
     (nzhi_out-nzlo_out+1);
-  bytes += 6 * nfft_both * sizeof(double); // vg
-  bytes += nfft_both * sizeof(double); // greensfn
+  bytes += 6 * nfft_both * sizeof(double);   // vg
+  bytes += nfft_both * sizeof(double); 	     // greensfn
   bytes += nfft_both*5 * sizeof(FFT_SCALAR); // work*2*2
-  bytes += 9 * nbrick * sizeof(FFT_SCALAR); // ubrick*3 + vdbrick*6
-  bytes += nfft_both*7 * sizeof(FFT_SCALAR); //density_ffx*3 + work*2*2
+  bytes += 9 * nbrick * sizeof(FFT_SCALAR);  // ubrick*3 + vdbrick*6
+  bytes += nfft_both*7 * sizeof(FFT_SCALAR); // density_ffx*3 + work*2*2
 
   if (peratom_allocate_flag)
     bytes += 21 * nbrick * sizeof(FFT_SCALAR);
diff --git a/src/KSPACE/pppm_dipole.h b/src/KSPACE/pppm_dipole.h
index 8db28b540a..52bd2e5a9d 100644
--- a/src/KSPACE/pppm_dipole.h
+++ b/src/KSPACE/pppm_dipole.h
@@ -37,8 +37,8 @@ class PPPMDipole : public PPPM {
   double memory_usage();
 
  protected:
-  void set_grid_global(double);
-  //double newton_raphson_f();
+  void set_grid_global();
+  double newton_raphson_f(); 
 
   void allocate();
   void allocate_peratom();
@@ -76,7 +76,7 @@ class PPPMDipole : public PPPM {
   double find_gewald_dipole(double, double, bigint, double, double);
   double newton_raphson_f_dipole(double, double, bigint, double, double);
   double derivf_dipole(double, double, bigint, double, double);
-  double compute_df_kspace_dipole(double);
+  double compute_df_kspace_dipole();
   double compute_qopt_dipole();
   void compute_gf_dipole();
   void make_rho_dipole();
@@ -85,7 +85,7 @@ class PPPMDipole : public PPPM {
   void poisson_peratom_dipole();
   void fieldforce_ik_dipole();
   void fieldforce_peratom_dipole();
-  double final_accuracy_dipole(double dipole2);
+  double final_accuracy_dipole();
   void musum_musq();
 
 };
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index 4fde7ba101..a5aee7150c 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -50,8 +50,8 @@ using namespace MathSpecial;
 #define SMALL 0.00001
 #define EPS_HOC 1.0e-7
 
-enum{REVERSE_SP};
-enum{FORWARD_SP,FORWARD_SP_PERATOM};
+enum{REVERSE_MU};
+enum{FORWARD_MU,FORWARD_MU_PERATOM};
 
 #ifdef FFT_SINGLE
 #define ZEROF 0.0f
@@ -68,10 +68,12 @@ PPPMDipoleSpin::PPPMDipoleSpin(LAMMPS *lmp, int narg, char **arg) :
 {
   dipoleflag = 0;
   spinflag = 1;
-  group_group_enable = 0;
-
-  cg_dipole = NULL;
-  cg_peratom_dipole = NULL;
+  
+  hbar = force->hplanck/MY_2PI;         // eV/(rad.THz)
+  mub = 5.78901e-5;                     // in eV/T
+  mu_0 = 1.2566370614e-6;               // in T.m/A
+  mub2mu0 = mub * mub * mu_0;           // in eV
+  mub2mu0hbinv = mub2mu0 / hbar;        // in rad.THz
 }
 
 /* ----------------------------------------------------------------------
@@ -104,7 +106,10 @@ void PPPMDipoleSpin::init()
   // error check
 
   spinflag = atom->sp?1:0;
-
+  //qsum_qsq(0); // q[i] is probably not declared ?
+  //if (spinflag && q2)
+  //  error->all(FLERR,"Cannot use charges with Kspace style PPPMDipoleSpin");
+  
   triclinic_check();
 
   if (triclinic != domain->triclinic)
@@ -118,8 +123,8 @@ void PPPMDipoleSpin::init()
 
   if (!atom->sp) error->all(FLERR,"Kspace style requires atom attribute sp");
 
-  if (atom->sp && differentiation_flag == 1) error->all(FLERR,"Cannot (yet) use kspace_modify diff"
-       " ad with spins");
+  if (atom->sp && differentiation_flag == 1) error->all(FLERR,"Cannot (yet) use"
+     " kspace_modify diff ad with spins");
 
   if (spinflag && strcmp(update->unit_style,"metal") != 0)
     error->all(FLERR,"'metal' units have to be used with spins");
@@ -148,21 +153,19 @@ void PPPMDipoleSpin::init()
 
   int itmp = 0;
   double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
+  // probably not the correct extract here
   if (p_cutoff == NULL)
     error->all(FLERR,"KSpace style is incompatible with Pair style");
   cutoff = *p_cutoff;
 
   // kspace TIP4P not yet supported
-
+  // qdist = offset only for TIP4P fictitious charge
+  
+  qdist = 0.0; 
   if (tip4pflag)
     error->all(FLERR,"Cannot yet use TIP4P with PPPMDipoleSpin");
 
   scale = 1.0;
-  hbar = force->hplanck/MY_2PI;         // eV/(rad.THz)
-  mub = 5.78901e-5;                     // in eV/T
-  mu_0 = 1.2566370614e-6;               // in T.m/A
-  mub2mu0 = mub * mub * mu_0;           // in eV
-  mub2mu0hbinv = mub2mu0 / hbar;        // in rad.THz
   spsum_spsq();
   natoms_original = atom->natoms;
 
@@ -188,14 +191,14 @@ void PPPMDipoleSpin::init()
 
   GridComm *cgtmp = NULL;
   int iteration = 0;
-
+    
   while (order >= minorder) {
     if (iteration && me == 0)
       error->warning(FLERR,"Reducing PPPMDipoleSpin order b/c stencil extends "
                      "beyond nearest neighbor processor");
 
     compute_gf_denom();
-    set_grid_global(sp2);
+    set_grid_global();
     set_grid_local();
     if (overlap_allowed) break;
 
@@ -224,7 +227,7 @@ void PPPMDipoleSpin::init()
 
   // calculate the final accuracy
 
-  double estimated_accuracy = final_accuracy_dipole(sp2);
+  double estimated_accuracy = final_accuracy_dipole();
 
   // print stats
 
@@ -310,7 +313,7 @@ void PPPMDipoleSpin::compute(int eflag, int vflag)
 
   // return if there are no spins
 
-  if (spsqsum == 0.0) return;
+  if (musqsum == 0.0) return;
 
   // convert atoms from box to lamda coords
 
@@ -334,7 +337,7 @@ void PPPMDipoleSpin::compute(int eflag, int vflag)
   //   to fully sum contribution in their 3d bricks
   // remap from 3d decomposition to FFT decomposition
 
-  cg_dipole->reverse_comm(this,REVERSE_SP);
+  cg_dipole->reverse_comm(this,REVERSE_MU);
   brick2fft_dipole();
 
   // compute potential gradient on my FFT grid and
@@ -347,12 +350,12 @@ void PPPMDipoleSpin::compute(int eflag, int vflag)
   // all procs communicate E-field values
   // to fill ghost cells surrounding their 3d bricks
 
-  cg_dipole->forward_comm(this,FORWARD_SP);
+  cg_dipole->forward_comm(this,FORWARD_MU);
 
   // extra per-atom energy/virial communication
 
   if (evflag_atom) {
-    cg_peratom_dipole->forward_comm(this,FORWARD_SP_PERATOM);
+    cg_peratom_dipole->forward_comm(this,FORWARD_MU_PERATOM);
   }
 
   // calculate the force on my particles
@@ -374,7 +377,7 @@ void PPPMDipoleSpin::compute(int eflag, int vflag)
     energy = energy_all;
 
     energy *= 0.5*volume;
-    energy -= spsqsum*2.0*g3/3.0/MY_PIS;
+    energy -= musqsum*2.0*g3/3.0/MY_PIS;
     energy *= spscale;
   }
 
@@ -510,7 +513,7 @@ void PPPMDipoleSpin::fieldforce_ik_spin()
   double spx,spy,spz;
   double **x = atom->x;
   double **f = atom->f;
-  double **fm = atom->fm;
+  double **fm_long = atom->fm_long;
 
   int nlocal = atom->nlocal;
 
@@ -548,7 +551,7 @@ void PPPMDipoleSpin::fieldforce_ik_spin()
       }
     }
 
-    // convert M-field to mech. and mag. forces
+    // convert M-field and store mech. forces
 
     const double spfactor = mub2mu0 * scale;
     spx = sp[i][0]*sp[i][3];
@@ -558,13 +561,12 @@ void PPPMDipoleSpin::fieldforce_ik_spin()
     f[i][1] += spfactor*(vxy*spx + vyy*spy + vyz*spz);
     f[i][2] += spfactor*(vxz*spx + vyz*spy + vzz*spz);
 
+    // store long-range mag. precessions
+    
     const double spfactorh = mub2mu0hbinv * scale;
-    fm[i][0] += spfactorh*ex;
-    fm[i][1] += spfactorh*ey;
-    fm[i][2] += spfactorh*ez;
-
-    // create a new vector (in atom_spin style ?) to store long-range fm tables
-
+    fm_long[i][0] += spfactorh*ex;
+    fm_long[i][1] += spfactorh*ey;
+    fm_long[i][2] += spfactorh*ez;
   }
 }
 
@@ -708,9 +710,11 @@ void PPPMDipoleSpin::slabcorr()
   // add on mag. force corrections
 
   double ffact = spscale * (-4.0*MY_PI/volume);
-  double **fm = atom->fm;
+  //double **fm = atom->fm;
+  double **fm_long = atom->fm_long;
   for (int i = 0; i < nlocal; i++) {
-    fm[i][2] += ffact * spin_all;
+    //fm[i][2] += ffact * spin_all;
+    fm_long[i][2] += ffact * spin_all;
   }
 }
 
@@ -723,13 +727,13 @@ void PPPMDipoleSpin::spsum_spsq()
 {
   const int nlocal = atom->nlocal;
 
-  spsum = spsqsum = sp2 = 0.0;
+  musum = musqsum = mu2 = 0.0;
   if (atom->sp_flag) {
     double **sp = atom->sp;
     double spx, spy, spz;
     double spsum_local(0.0), spsqsum_local(0.0);
 
-    // not exactly the good loop: need to add norm of spins
+    // sum (direction x norm) of all spins
 
     for (int i = 0; i < nlocal; i++) {
       spx = sp[i][0]*sp[i][3];
@@ -739,12 +743,14 @@ void PPPMDipoleSpin::spsum_spsq()
       spsqsum_local += spx*spx + spy*spy + spz*spz;
     }
 
-    MPI_Allreduce(&spsum_local,&spsum,1,MPI_DOUBLE,MPI_SUM,world);
-    MPI_Allreduce(&spsqsum_local,&spsqsum,1,MPI_DOUBLE,MPI_SUM,world);
+    // store results into pppm_dipole quantities 
 
-    sp2 = spsqsum * mub2mu0;
+    MPI_Allreduce(&spsum_local,&musum,1,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&spsqsum_local,&musqsum,1,MPI_DOUBLE,MPI_SUM,world);
+
+    mu2 = musqsum * mub2mu0;
   }
 
-  if (sp2 == 0 && comm->me == 0)
+  if (mu2 == 0 && comm->me == 0)
     error->all(FLERR,"Using kspace solver PPPMDipoleSpin on system with no spins");
 }
diff --git a/src/KSPACE/pppm_dipole_spin.h b/src/KSPACE/pppm_dipole_spin.h
index 347006e586..8d6c5d4eb2 100644
--- a/src/KSPACE/pppm_dipole_spin.h
+++ b/src/KSPACE/pppm_dipole_spin.h
@@ -42,7 +42,6 @@ class PPPMDipoleSpin : public PPPMDipole {
 
   // spin
 
-  double spsum,spsqsum,sp2;
   void make_rho_spin();
   void fieldforce_ik_spin();
   void fieldforce_peratom_spin();
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index fb2b6dd797..477da613d2 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -106,7 +106,6 @@ void AtomVecSpin::grow_reset()
   sp = atom->sp; fm = atom->fm; fm_long = atom->fm_long;
 }
 
-
 /* ----------------------------------------------------------------------
    copy atom I info to atom J
 ------------------------------------------------------------------------- */
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index b75f03212a..996bd3c2da 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -126,6 +126,7 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) :
   // initialize the magnetic interaction flags
 
   pair_spin_flag = 0;
+  long_spin_flag = 0;
   precession_spin_flag = 0;
   maglangevin_flag = 0;
   tdamp_flag = temp_flag = 0;
@@ -209,8 +210,16 @@ void FixNVESpin::init()
   if (count != npairspin)
     error->all(FLERR,"Incorrect number of spin pairs");
 
+  // set pair/spin and long/spin flags
+
   if (npairspin >= 1) pair_spin_flag = 1;
 
+  for (int i = 0; i<npairs; i++) {
+    if (force->pair_match("spin/long",0,i)) {
+      long_spin_flag = 1;
+    }
+  }
+
   // ptrs FixPrecessionSpin classes
 
   int iforce;
@@ -425,6 +434,7 @@ void FixNVESpin::ComputeInteractionsSpin(int i)
 
   double **sp = atom->sp;
   double **fm = atom->fm;
+  double **fm_long = atom->fm_long;
 
   // force computation for spin i
 
@@ -442,6 +452,14 @@ void FixNVESpin::ComputeInteractionsSpin(int i)
     }
   }
 
+  // update magnetic long-range components
+
+  if (long_spin_flag) {
+    fmi[0] += fm_long[i][0];
+    fmi[1] += fm_long[i][1];
+    fmi[2] += fm_long[i][2];
+  }
+
   // update magnetic precession interactions
 
   if (precession_spin_flag) {
diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h
index afc1db14d6..565de13e92 100644
--- a/src/SPIN/fix_nve_spin.h
+++ b/src/SPIN/fix_nve_spin.h
@@ -58,7 +58,8 @@ friend class PairSpin;
   int nlocal_max;			// max value of nlocal (for lists size)
 
   int pair_spin_flag;			// magnetic pair flags
-  int precession_spin_flag;			// magnetic precession flags
+  int long_spin_flag;			// magnetic long-range flag
+  int precession_spin_flag;		// magnetic precession flags
   int maglangevin_flag;			// magnetic langevin flags
   int tdamp_flag, temp_flag;
 
diff --git a/src/SPIN/pair_spin_long.cpp b/src/SPIN/pair_spin_long.cpp
index ca4f3d5e24..efedea3247 100644
--- a/src/SPIN/pair_spin_long.cpp
+++ b/src/SPIN/pair_spin_long.cpp
@@ -81,6 +81,7 @@ PairSpinLong::~PairSpinLong()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cut_spin_long);
+    memory->destroy(cutsq);
   }
 }
 
@@ -97,7 +98,6 @@ void PairSpinLong::settings(int narg, char **arg)
     error->all(FLERR,"Spin simulations require metal unit style");
 
   cut_spin_long_global = force->numeric(FLERR,arg[0]);
-  //cut_spin = force->numeric(FLERR,arg[0]);
   
   // reset cutoffs that have been explicitly set
   
@@ -126,7 +126,7 @@ void PairSpinLong::coeff(int narg, char **arg)
 
   if (strcmp(arg[2],"long") != 0)
     error->all(FLERR,"Incorrect args in pair_style command");
-  if (narg != 3) 
+  if (narg < 1 || narg > 4)
     error->all(FLERR,"Incorrect args in pair_style command");
   
   int ilo,ihi,jlo,jhi;
@@ -197,9 +197,9 @@ void PairSpinLong::init_style()
 double PairSpinLong::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
- 
+  
   cut_spin_long[j][i] = cut_spin_long[i][j];
-
+  
   return cut_spin_long_global;
 }
 
@@ -505,7 +505,8 @@ void PairSpinLong::allocate()
     for (int j = i; j <= n; j++)
       setflag[i][j] = 0;
 
-  memory->create(cut_spin_long,n+1,n+1,"pair:cut_spin_long");
+  memory->create(cut_spin_long,n+1,n+1,"pair/spin/long:cut_spin_long");
+  memory->create(cutsq,n+1,n+1,"pair/spin/long:cutsq");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/atom.cpp b/src/atom.cpp
index cf4d20a71e..58b00712f7 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -98,7 +98,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
 
   // SPIN package
 
-  sp = fm = NULL;
+  sp = fm = fm_long = NULL;
   
   // USER-DPD
 
@@ -277,6 +277,7 @@ Atom::~Atom()
 
   memory->destroy(sp);
   memory->destroy(fm);
+  memory->destroy(fm_long);
 
   memory->destroy(vfrac);
   memory->destroy(s0);
diff --git a/src/atom.h b/src/atom.h
index 7e003dff5e..95c4a9c30f 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -65,6 +65,7 @@ class Atom : protected Pointers {
 
   double **sp;
   double **fm;
+  double **fm_long;
 
   // PERI package
 
diff --git a/src/pair.h b/src/pair.h
index f830b7c035..0b46d58782 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -61,7 +61,7 @@ class Pair : protected Pointers {
   int dispersionflag;            // 1 if compatible with LJ/dispersion solver
   int tip4pflag;                 // 1 if compatible with TIP4P solver
   int dipoleflag;                // 1 if compatible with dipole solver
-  int spinflag;                // 1 if compatible with spin long solver
+  int spinflag;			 // 1 if compatible with spin solver
   int reinitflag;                // 1 if compatible with fix adapt and alike
 
   int tail_flag;                 // pair_modify flag for LJ tail correction

From 16911adcea92142dc01a550a733499fc1efea7b2 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Thu, 30 Aug 2018 07:33:25 -0600
Subject: [PATCH 006/760] Commit1 JT 083018 - started to work on ewald_dipole
 (not yet triclinic) - compiles and runs (no memory issue) - check the energy
 accuracy

---
 examples/SPIN/pppm_spin/in.dipole.pppm_dipole |   7 +-
 examples/SPIN/pppm_spin/in.spin.pppm_spin     |   7 +-
 src/KSPACE/ewald_dipole.cpp                   | 847 ++++++++++++++++++
 src/KSPACE/ewald_dipole.h                     | 104 +++
 src/KSPACE/pppm.cpp                           |   3 -
 src/KSPACE/pppm_dipole.cpp                    |   8 +-
 src/KSPACE/pppm_dipole_spin.cpp               |   2 -
 7 files changed, 963 insertions(+), 15 deletions(-)
 create mode 100644 src/KSPACE/ewald_dipole.cpp
 create mode 100644 src/KSPACE/ewald_dipole.h

diff --git a/examples/SPIN/pppm_spin/in.dipole.pppm_dipole b/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
index 804ddad1e2..c2c49e3caf 100644
--- a/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
+++ b/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
@@ -23,11 +23,12 @@ velocity	all create 1.0 87287
 #pair_coeff	* * 1.0 1.0 2.5
 #pair_coeff      * 2 1.0 1.0 5.0
 pair_style      lj/cut/dipole/long 3.0
-pair_coeff      * * 1.0 1.0
+pair_coeff      * * 0.0 0.0
 
 #kspace_style    pppm/disp 1.0e-4
-kspace_style    pppm/dipole 1.0e-4
-kspace_modify   gewald/disp 0.1
+#kspace_style    pppm/dipole 1.0e-4
+kspace_style    ewald/dipole 1.0e-4
+kspace_modify   gewald 0.1
 
 neighbor	0.3 bin
 neigh_modify	every 2 delay 4 check yes
diff --git a/examples/SPIN/pppm_spin/in.spin.pppm_spin b/examples/SPIN/pppm_spin/in.spin.pppm_spin
index 87d18f4d16..f7e462c343 100644
--- a/examples/SPIN/pppm_spin/in.spin.pppm_spin
+++ b/examples/SPIN/pppm_spin/in.spin.pppm_spin
@@ -11,7 +11,7 @@ boundary 	p p p
 atom_modify 	map array 
 
 lattice 	hcp 2.5071
-region 		box block 0.0 20.0 0.0 20.0 0.0 8.0
+region 		box block 0.0 8.0 0.0 8.0 0.0 8.0
 create_box 	1 box
 create_atoms 	1 box
 
@@ -33,7 +33,7 @@ neighbor 	0.1 bin
 neigh_modify 	every 10 check yes delay 20
 
 kspace_style pppm/dipole/spin 1.0e-4
-
+kspace_modify mesh 32 32 32
 #fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
 fix 		2 all langevin/spin 0.0 0.0 21
@@ -58,4 +58,5 @@ thermo          10
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
-run 		20000
+#run 		20000
+run 		1
diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
new file mode 100644
index 0000000000..d03d93a7c5
--- /dev/null
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -0,0 +1,847 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Julien Tranchida (SNL)
+   			 Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <cstdlib>
+#include <cstdio>
+#include <cstring>
+#include <cmath>
+#include "ewald_dipole.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "pair.h"
+#include "domain.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "update.h"
+
+#include "math_const.h"
+#include "math_special.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define SMALL 0.00001
+
+/* ---------------------------------------------------------------------- */
+
+EwaldDipole::EwaldDipole(LAMMPS *lmp, int narg, char **arg) : Ewald(lmp, narg, arg)
+{
+  ewaldflag = dipoleflag = 1;
+  group_group_enable = 0;
+  muk = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   free all memory
+------------------------------------------------------------------------- */
+
+EwaldDipole::~EwaldDipole()
+{
+  memory->destroy(muk);
+}
+
+/* ----------------------------------------------------------------------
+   called once before run
+------------------------------------------------------------------------- */
+
+void EwaldDipole::init()
+{
+  if (comm->me == 0) {
+    if (screen) fprintf(screen,"EwaldDipole initialization ...\n");
+    if (logfile) fprintf(logfile,"EwaldDipole initialization ...\n");
+  }
+
+  // error check
+  
+  dipoleflag = atom->mu?1:0;
+  qsum_qsq(0); // q[i] might not be declared ?
+
+  if (dipoleflag && q2)
+    error->all(FLERR,"Cannot (yet) use charges with Kspace style EwaldDipole");
+
+  triclinic_check();
+  
+  // set triclinic to 0 for now (no triclinic calc.)
+  triclinic = 0;
+
+  if (triclinic)
+    error->all(FLERR,"Cannot (yet) use EwaldDipole with triclinic box");
+  
+  if (domain->dimension == 2)
+    error->all(FLERR,"Cannot use EwaldDipole with 2d simulation");
+
+  if (!atom->mu) error->all(FLERR,"Kspace style requires atom attribute mu");
+//if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
+
+  if (dipoleflag && strcmp(update->unit_style,"electron") == 0)
+    error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles");
+  
+  if (slabflag == 0 && domain->nonperiodic > 0)
+    error->all(FLERR,"Cannot use nonperiodic boundaries with EwaldDipole");
+  if (slabflag) {
+    if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
+        domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
+      error->all(FLERR,"Incorrect boundaries with slab EwaldDipole");
+    //if (domain->triclinic)
+    //  error->all(FLERR,"Cannot (yet) use EwaldDipole with triclinic box "
+    //             "and slab correction");
+  }
+
+  // extract short-range Coulombic cutoff from pair style
+
+  triclinic = domain->triclinic;
+  if (triclinic)
+    error->all(FLERR,"Cannot yet use triclinic cells with EwaldDipole");
+
+  pair_check();
+
+  int itmp;
+  double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
+  if (p_cutoff == NULL)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  double cutoff = *p_cutoff;
+
+  // kspace TIP4P not yet supported
+  // qdist = offset only for TIP4P fictitious charge
+
+  //qdist = 0.0;
+  if (tip4pflag)
+    error->all(FLERR,"Cannot yet use TIP4P with EwaldDipole");
+
+  // compute musum & musqsum and warn if no dipole
+
+  scale = 1.0;
+  qqrd2e = force->qqrd2e;
+  musum_musq();
+  natoms_original = atom->natoms;
+
+  // set accuracy (force units) from accuracy_relative or accuracy_absolute
+
+  if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
+  else accuracy = accuracy_relative * two_charge_force;
+
+  // setup K-space resolution
+
+  bigint natoms = atom->natoms;
+
+  // use xprd,yprd,zprd even if triclinic so grid size is the same
+  // adjust z dimension for 2d slab EwaldDipole
+  // 3d EwaldDipole just uses zprd since slab_volfactor = 1.0
+
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  double zprd_slab = zprd*slab_volfactor;
+
+  // make initial g_ewald estimate
+  // based on desired accuracy and real space cutoff
+  // fluid-occupied volume used to estimate real-space error
+  // zprd used rather than zprd_slab
+
+  if (!gewaldflag) {
+    if (accuracy <= 0.0)
+      error->all(FLERR,"KSpace accuracy must be > 0");
+    if (q2 == 0.0)
+      error->all(FLERR,"Must use 'kspace_modify gewald' for uncharged system");
+    g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2);
+    if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
+    else g_ewald = sqrt(-log(g_ewald)) / cutoff;
+  }
+
+  // setup EwaldDipole coefficients so can print stats
+
+  setup();
+
+  // final RMS accuracy
+
+  double lprx = rms(kxmax_orig,xprd,natoms,q2);
+  double lpry = rms(kymax_orig,yprd,natoms,q2);
+  double lprz = rms(kzmax_orig,zprd_slab,natoms,q2);
+  double lpr = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0);
+  double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd_slab);
+  double spr = 2.0 *q2_over_sqrt * exp(-g_ewald*g_ewald*cutoff*cutoff);
+  double tpr = estimate_table_accuracy(q2_over_sqrt,spr);
+  double estimated_accuracy = sqrt(lpr*lpr + spr*spr + tpr*tpr);
+
+  // stats
+
+  if (comm->me == 0) {
+    if (screen) {
+      fprintf(screen,"  G vector (1/distance) = %g\n",g_ewald);
+      fprintf(screen,"  estimated absolute RMS force accuracy = %g\n",
+              estimated_accuracy);
+      fprintf(screen,"  estimated relative force accuracy = %g\n",
+              estimated_accuracy/two_charge_force);
+      fprintf(screen,"  KSpace vectors: actual max1d max3d = %d %d %d\n",
+              kcount,kmax,kmax3d);
+      fprintf(screen,"                  kxmax kymax kzmax  = %d %d %d\n",
+              kxmax,kymax,kzmax);
+    }
+    if (logfile) {
+      fprintf(logfile,"  G vector (1/distance) = %g\n",g_ewald);
+      fprintf(logfile,"  estimated absolute RMS force accuracy = %g\n",
+              estimated_accuracy);
+      fprintf(logfile,"  estimated relative force accuracy = %g\n",
+              estimated_accuracy/two_charge_force);
+      fprintf(logfile,"  KSpace vectors: actual max1d max3d = %d %d %d\n",
+              kcount,kmax,kmax3d);
+      fprintf(logfile,"                  kxmax kymax kzmax  = %d %d %d\n",
+              kxmax,kymax,kzmax);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   adjust EwaldDipole coeffs, called initially and whenever volume has changed
+------------------------------------------------------------------------- */
+
+void EwaldDipole::setup()
+{
+  // volume-dependent factors
+
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+
+  // adjustment of z dimension for 2d slab EwaldDipole
+  // 3d EwaldDipole just uses zprd since slab_volfactor = 1.0
+
+  double zprd_slab = zprd*slab_volfactor;
+  volume = xprd * yprd * zprd_slab;
+
+  unitk[0] = 2.0*MY_PI/xprd;
+  unitk[1] = 2.0*MY_PI/yprd;
+  unitk[2] = 2.0*MY_PI/zprd_slab;
+
+  int kmax_old = kmax;
+
+  if (kewaldflag == 0) {
+
+    // determine kmax
+    // function of current box size, accuracy, G_ewald (short-range cutoff)
+
+    bigint natoms = atom->natoms;
+    double err;
+    kxmax = 1;
+    kymax = 1;
+    kzmax = 1;	
+
+    // set kmax in 3 directions to respect accuracy
+
+    err = rms_dipole(kxmax,xprd,natoms);
+    while (err > accuracy) {
+      kxmax++;
+      err = rms_dipole(kxmax,xprd,natoms);
+    }
+
+    err = rms_dipole(kxmax,xprd,natoms);
+    while (err > accuracy) {
+      kymax++;
+      err = rms_dipole(kxmax,xprd,natoms);
+    }
+
+    err = rms_dipole(kxmax,xprd,natoms);
+    while (err > accuracy) {
+      kzmax++;
+      err = rms_dipole(kxmax,xprd,natoms);
+    }
+
+    kmax = MAX(kxmax,kymax);
+    kmax = MAX(kmax,kzmax);
+    kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax;
+
+    double gsqxmx = unitk[0]*unitk[0]*kxmax*kxmax;
+    double gsqymx = unitk[1]*unitk[1]*kymax*kymax;
+    double gsqzmx = unitk[2]*unitk[2]*kzmax*kzmax;
+    gsqmx = MAX(gsqxmx,gsqymx);
+    gsqmx = MAX(gsqmx,gsqzmx);
+
+    kxmax_orig = kxmax;
+    kymax_orig = kymax;
+    kzmax_orig = kzmax;
+
+    // scale lattice vectors for triclinic skew
+
+    //if (triclinic) {
+    //  double tmp[3];
+    //  tmp[0] = kxmax/xprd;
+    //  tmp[1] = kymax/yprd;
+    //  tmp[2] = kzmax/zprd;
+    //  lamda2xT(&tmp[0],&tmp[0]);
+    //  kxmax = MAX(1,static_cast<int>(tmp[0]));
+    //  kymax = MAX(1,static_cast<int>(tmp[1]));
+    //  kzmax = MAX(1,static_cast<int>(tmp[2]));
+
+    //  kmax = MAX(kxmax,kymax);
+    //  kmax = MAX(kmax,kzmax);
+    //  kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax;
+    //}
+
+  } else {
+
+    kxmax = kx_ewald;
+    kymax = ky_ewald;
+    kzmax = kz_ewald;
+
+    kxmax_orig = kxmax;
+    kymax_orig = kymax;
+    kzmax_orig = kzmax;
+
+    kmax = MAX(kxmax,kymax);
+    kmax = MAX(kmax,kzmax);
+    kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax;
+
+    double gsqxmx = unitk[0]*unitk[0]*kxmax*kxmax;
+    double gsqymx = unitk[1]*unitk[1]*kymax*kymax;
+    double gsqzmx = unitk[2]*unitk[2]*kzmax*kzmax;
+    gsqmx = MAX(gsqxmx,gsqymx);
+    gsqmx = MAX(gsqmx,gsqzmx);
+  }
+
+  gsqmx *= 1.00001;
+
+  // if size has grown, reallocate k-dependent and nlocal-dependent arrays
+
+  if (kmax > kmax_old) {
+    deallocate();
+    allocate();
+    group_allocate_flag = 0;
+
+    memory->destroy(ek);
+    memory->destroy3d_offset(cs,-kmax_created);
+    memory->destroy3d_offset(sn,-kmax_created);
+    memory->destroy(muk);
+    nmax = atom->nmax;
+    memory->create(ek,nmax,3,"ewald:ek");
+    memory->create3d_offset(cs,-kmax,kmax,3,nmax,"ewald:cs");
+    memory->create3d_offset(sn,-kmax,kmax,3,nmax,"ewald:sn");
+    memory->create(muk,kmax3d,nmax,"ewald:muk");
+    kmax_created = kmax;
+  }
+
+  // pre-compute EwaldDipole coefficients
+
+  coeffs();
+  //if (triclinic == 0)
+  //  coeffs();
+  //else
+  //  coeffs_triclinic();
+}
+
+/* ----------------------------------------------------------------------
+   compute dipole RMS accuracy for a dimension
+------------------------------------------------------------------------- */
+
+double EwaldDipole::rms_dipole(int km, double prd, bigint natoms)
+{
+  if (natoms == 0) natoms = 1;   // avoid division by zero
+
+  // error from eq.(46), Wang et al., JCP 115, 6351 (2001)
+  
+  double value = 8*MY_PI*mu2*g_ewald/volume *
+    sqrt(2*MY_PI*km*km*km/(15.0*natoms)) *
+    exp(-MY_PI*MY_PI*km*km/(g_ewald*g_ewald*prd*prd));
+
+  return value;
+}
+
+/* ----------------------------------------------------------------------
+   compute the EwaldDipole long-range force, energy, virial
+------------------------------------------------------------------------- */
+
+void EwaldDipole::compute(int eflag, int vflag)
+{
+  int i,j,k;
+
+  // set energy/virial flags
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = evflag_atom = eflag_global = vflag_global =
+         eflag_atom = vflag_atom = 0;
+
+  // if atom count has changed, update qsum and qsqsum
+
+  if (atom->natoms != natoms_original) {
+    //qsum_qsq();
+    musum_musq();
+    natoms_original = atom->natoms;
+  }
+
+  // return if there are no charges
+
+  if (qsqsum == 0.0) return;
+
+  // extend size of per-atom arrays if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(ek);
+    memory->destroy3d_offset(cs,-kmax_created);
+    memory->destroy3d_offset(sn,-kmax_created);
+    memory->destroy(muk);
+    nmax = atom->nmax;
+    memory->create(ek,nmax,3,"ewald:ek");
+    memory->create3d_offset(cs,-kmax,kmax,3,nmax,"ewald:cs");
+    memory->create3d_offset(sn,-kmax,kmax,3,nmax,"ewald:sn");
+    memory->create(muk,kmax3d,nmax,"ewald:muk");
+    kmax_created = kmax;
+  }
+
+  // partial structure factors on each processor
+  // total structure factor by summing over procs
+
+  //if (triclinic == 0)
+  //  eik_dot_r();
+  //else
+  //  eik_dot_r_triclinic();
+  eik_dot_r();
+
+  MPI_Allreduce(sfacrl,sfacrl_all,kcount,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(sfacim,sfacim_all,kcount,MPI_DOUBLE,MPI_SUM,world);
+
+  // K-space portion of electric field
+  // double loop over K-vectors and local atoms
+  // perform per-atom calculations if needed
+
+  double **f = atom->f;
+  double *q = atom->q;
+  int nlocal = atom->nlocal;
+
+  int kx,ky,kz;
+  double cypz,sypz,exprl,expim,partial,partial_peratom;
+
+  for (i = 0; i < nlocal; i++) {
+    ek[i][0] = 0.0;
+    ek[i][1] = 0.0;
+    ek[i][2] = 0.0;
+  }
+
+  for (k = 0; k < kcount; k++) {
+    kx = kxvecs[k];
+    ky = kyvecs[k];
+    kz = kzvecs[k];
+
+    for (i = 0; i < nlocal; i++) {
+      cypz = cs[ky][1][i]*cs[kz][2][i] - sn[ky][1][i]*sn[kz][2][i];
+      sypz = sn[ky][1][i]*cs[kz][2][i] + cs[ky][1][i]*sn[kz][2][i];
+      exprl = cs[kx][0][i]*cypz - sn[kx][0][i]*sypz;
+      expim = sn[kx][0][i]*cypz + cs[kx][0][i]*sypz;
+      partial = expim*sfacrl_all[k] - exprl*sfacim_all[k];
+      ek[i][0] += partial*eg[k][0];
+      ek[i][1] += partial*eg[k][1];
+      ek[i][2] += partial*eg[k][2];
+
+      if (evflag_atom) {
+        partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];
+        //if (eflag_atom) eatom[i] += q[i]*ug[k]*partial_peratom;
+        if (eflag_atom) eatom[i] += muk[k][i]*ug[k]*partial_peratom;
+        if (vflag_atom)
+          for (j = 0; j < 6; j++)
+            vatom[i][j] += ug[k]*vg[k][j]*partial_peratom;
+      }
+    }
+  }
+
+  // convert E-field to force
+
+  const double qscale = qqrd2e * scale;
+  const double muscale = qqrd2e * scale;
+
+  for (i = 0; i < nlocal; i++) {
+    for (k = 0; k < kcount; k++) {
+      //f[i][0] += qscale * q[i]*ek[i][0];
+      //f[i][1] += qscale * q[i]*ek[i][1];
+      //if (slabflag != 2) f[i][2] += qscale * q[i]*ek[i][2];
+      f[i][0] += muscale * muk[k][i] * ek[i][0];
+      f[i][1] += muscale * muk[k][i] * ek[i][1];
+      if (slabflag != 2) f[i][2] += muscale * muk[k][i] * ek[i][2];
+    }
+  }
+
+  // sum global energy across Kspace vevs and add in volume-dependent term
+
+  if (eflag_global) {
+    for (k = 0; k < kcount; k++)
+      energy += ug[k] * (sfacrl_all[k]*sfacrl_all[k] +
+                         sfacim_all[k]*sfacim_all[k]);
+
+    energy -= g_ewald*qsqsum/MY_PIS +
+      MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
+    energy *= qscale;
+  }
+
+  // global virial
+
+  if (vflag_global) {
+    double uk;
+    for (k = 0; k < kcount; k++) {
+      uk = ug[k] * (sfacrl_all[k]*sfacrl_all[k] + sfacim_all[k]*sfacim_all[k]);
+      for (j = 0; j < 6; j++) virial[j] += uk*vg[k][j];
+    }
+    for (j = 0; j < 6; j++) virial[j] *= qscale;
+  }
+
+  // per-atom energy/virial
+  // energy includes self-energy correction
+
+  if (evflag_atom) {
+    if (eflag_atom) {
+      for (i = 0; i < nlocal; i++) {
+        eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /
+          (g_ewald*g_ewald*volume);
+        eatom[i] *= qscale;
+      }
+    }
+
+    if (vflag_atom)
+      for (i = 0; i < nlocal; i++)
+        for (j = 0; j < 6; j++) vatom[i][j] *= q[i]*qscale;
+  }
+
+  // 2d slab correction
+
+  if (slabflag == 1) slabcorr();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void EwaldDipole::eik_dot_r()
+{
+  int i,k,l,m,n,ic;
+  double cstr1,sstr1,cstr2,sstr2,cstr3,sstr3,cstr4,sstr4;
+  double sqk,clpm,slpm;
+  double mux, muy, muz;
+
+  double **x = atom->x;
+  //double *q = atom->q;
+  double **mu = atom->mu;
+  int nlocal = atom->nlocal;
+
+  n = 0;
+  mux = muy = muz = 0.0;
+
+  // loop on different k-directions
+  // loop on n kpoints and nlocal atoms
+  // store (n x nlocal) tab. of values of (mu_i dot k)
+  // store n values of sum_j[ (mu_j dot k) exp(-k dot r_j) ]
+
+  // (k,0,0), (0,l,0), (0,0,m)
+  
+  // loop 1: k=1, l=1, m=1
+  // define first val. of cos and sin
+
+  for (ic = 0; ic < 3; ic++) {
+    sqk = (unitk[ic] * unitk[ic]);
+    if (sqk <= gsqmx) {
+      cstr1 = 0.0;
+      sstr1 = 0.0;
+      for (i = 0; i < nlocal; i++) {
+        cs[0][ic][i] = 1.0;
+        sn[0][ic][i] = 0.0;
+        cs[1][ic][i] = cos(unitk[ic]*x[i][ic]);
+        sn[1][ic][i] = sin(unitk[ic]*x[i][ic]);
+        cs[-1][ic][i] = cs[1][0][i];
+        sn[-1][ic][i] = -sn[1][0][i];
+        muk[n][i] = (mu[i][ic]*unitk[ic]);
+        cstr1 += muk[n][i]*cs[1][ic][i];
+        sstr1 += muk[n][i]*sn[1][ic][i];
+      }
+      sfacrl[n] = cstr1;
+      sfacim[n++] = sstr1;
+    }
+  }
+
+  // loop 2: k>1, l>1, m>1
+
+  for (m = 2; m <= kmax; m++) {
+    for (ic = 0; ic < 3; ic++) {
+      sqk = m*unitk[ic] * m*unitk[ic];
+      if (sqk <= gsqmx) {
+        cstr1 = 0.0;
+        sstr1 = 0.0;
+        for (i = 0; i < nlocal; i++) {
+          cs[m][ic][i] = cs[m-1][ic][i]*cs[1][ic][i] -
+            sn[m-1][ic][i]*sn[1][ic][i];
+          sn[m][ic][i] = sn[m-1][ic][i]*cs[1][ic][i] +
+            cs[m-1][ic][i]*sn[1][ic][i];
+          cs[-m][ic][i] = cs[m][ic][i];
+          sn[-m][ic][i] = -sn[m][ic][i];
+	  muk[n][i] = (mu[i][ic]*m*unitk[ic]);
+          cstr1 += muk[n][i]*cs[1][ic][i];
+          sstr1 += muk[n][i]*sn[1][ic][i];
+        }
+        sfacrl[n] = cstr1;
+        sfacim[n++] = sstr1;
+      }
+    }
+  }
+
+  // 1 = (k,l,0), 2 = (k,-l,0)
+
+  for (k = 1; k <= kxmax; k++) {
+    for (l = 1; l <= kymax; l++) {
+      sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]);
+      if (sqk <= gsqmx) {
+        cstr1 = 0.0;
+        sstr1 = 0.0;
+        cstr2 = 0.0;
+        sstr2 = 0.0;
+        for (i = 0; i < nlocal; i++) {
+	  mux = mu[i][0];
+	  muy = mu[i][1];
+
+	  // dir 1: (k,l,0)
+	  muk[n][i] = (mux*k*unitk[0] + muy*l*unitk[1]);
+          cstr1 += muk[n][i]*(cs[k][0][i]*cs[l][1][i]-sn[k][0][i]*sn[l][1][i]);
+          sstr1 += muk[n][i]*(sn[k][0][i]*cs[l][1][i]+cs[k][0][i]*sn[l][1][i]);
+	  
+	  // dir 2: (k,-l,0)
+	  muk[n+1][i] = (mux*k*unitk[0] - muy*l*unitk[1]);
+          cstr2 += muk[n+1][i]*(cs[k][0][i]*cs[l][1][i]+sn[k][0][i]*sn[l][1][i]);
+          sstr2 += muk[n+1][i]*(sn[k][0][i]*cs[l][1][i]-cs[k][0][i]*sn[l][1][i]);
+	}
+        sfacrl[n] = cstr1;
+        sfacim[n++] = sstr1;
+        sfacrl[n] = cstr2;
+        sfacim[n++] = sstr2;
+      }
+    }
+  }
+
+  // 1 = (0,l,m), 2 = (0,l,-m)
+
+  for (l = 1; l <= kymax; l++) {
+    for (m = 1; m <= kzmax; m++) {
+      sqk = (l*unitk[1] * l*unitk[1]) + (m*unitk[2] * m*unitk[2]);
+      if (sqk <= gsqmx) {
+        cstr1 = 0.0;
+        sstr1 = 0.0;
+        cstr2 = 0.0;
+        sstr2 = 0.0;
+        for (i = 0; i < nlocal; i++) {
+	  muy = mu[i][1];
+	  muz = mu[i][2];
+
+	  // dir 1: (0,l,m)
+	  muk[n][i] = (muy*l*unitk[1] + muz*m*unitk[2]); 
+          cstr1 += muk[n][i]*(cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]);
+          sstr1 += muk[n][i]*(sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]);
+	  
+	  // dir 2: (0,l,-m)
+	  muk[n+1][i] = (muy*l*unitk[1] - muz*m*unitk[2]); 
+          cstr2 += muk[n+1][i]*(cs[l][1][i]*cs[m][2][i]+sn[l][1][i]*sn[m][2][i]);
+          sstr2 += muk[n+1][i]*(sn[l][1][i]*cs[m][2][i]-cs[l][1][i]*sn[m][2][i]);
+        }
+        sfacrl[n] = cstr1;
+        sfacim[n++] = sstr1;
+        sfacrl[n] = cstr2;
+        sfacim[n++] = sstr2;
+      }
+    }
+  }
+  
+  // 1 = (k,0,m), 2 = (k,0,-m)
+
+  for (k = 1; k <= kxmax; k++) {
+    for (m = 1; m <= kzmax; m++) {
+      sqk = (k*unitk[0] * k*unitk[0]) + (m*unitk[2] * m*unitk[2]);
+      if (sqk <= gsqmx) {
+        cstr1 = 0.0;
+        sstr1 = 0.0;
+        cstr2 = 0.0;
+        sstr2 = 0.0;
+        for (i = 0; i < nlocal; i++) {
+	  mux = mu[i][0];
+	  muz = mu[i][2];
+
+	  // dir 1: (k,0,m)
+	  muk[n][i] = (mux*k*unitk[0] + muz*m*unitk[2]); 
+          cstr1 += muk[n][i]*(cs[k][0][i]*cs[m][2][i]-sn[k][0][i]*sn[m][2][i]);
+          sstr1 += muk[n][i]*(sn[k][0][i]*cs[m][2][i]+cs[k][0][i]*sn[m][2][i]);
+	  
+	  // dir 2: (k,0,-m)
+	  muk[n+1][i] = (mux*k*unitk[0] - muz*m*unitk[2]); 
+          cstr2 += muk[n+1][i]*(cs[k][0][i]*cs[m][2][i]+sn[k][0][i]*sn[m][2][i]);
+          sstr2 += muk[n+1][i]*(sn[k][0][i]*cs[m][2][i]-cs[k][0][i]*sn[m][2][i]);
+        }
+        sfacrl[n] = cstr1;
+        sfacim[n++] = sstr1;
+        sfacrl[n] = cstr2;
+        sfacim[n++] = sstr2;
+      }
+    }
+  }
+
+  // 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m)
+
+  for (k = 1; k <= kxmax; k++) {
+    for (l = 1; l <= kymax; l++) {
+      for (m = 1; m <= kzmax; m++) {
+        sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]) +
+          (m*unitk[2] * m*unitk[2]);
+        if (sqk <= gsqmx) {
+          cstr1 = 0.0;
+          sstr1 = 0.0;
+          cstr2 = 0.0;
+          sstr2 = 0.0;
+          cstr3 = 0.0;
+          sstr3 = 0.0;
+          cstr4 = 0.0;
+          sstr4 = 0.0;
+          for (i = 0; i < nlocal; i++) {
+	    mux = mu[i][0];
+	    muy = mu[i][1];
+	    muz = mu[i][2];
+
+	    // dir 1: (k,l,m)
+	    muk[n][i] = (mux*k*unitk[0] + muy*l*unitk[1] + muz*m*unitk[2]); 
+            clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i];
+            slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i];
+            cstr1 += muk[n][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr1 += muk[n][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+
+	    // dir 2: (k,-l,m)
+	    muk[n+1][i] = (mux*k*unitk[0] - muy*l*unitk[1] + muz*m*unitk[2]); 
+            clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i];
+            slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i];
+            cstr2 += muk[n+1][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr2 += muk[n+1][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+
+	    // dir 3: (k,l,-m)
+	    muk[n+2][i] = (mux*k*unitk[0] + muy*l*unitk[1] - muz*m*unitk[2]); 
+            clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i];
+            slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i];
+            cstr3 += muk[n+2][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr3 += muk[n+2][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+
+	    // dir 4: (k,-l,-m)
+	    muk[n+3][i] = (mux*k*unitk[0] - muy*l*unitk[1] - muz*m*unitk[2]); 
+            clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i];
+            slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i];
+            cstr4 += muk[n+3][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr4 += muk[n+3][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+          }
+          sfacrl[n] = cstr1;
+          sfacim[n++] = sstr1;
+          sfacrl[n] = cstr2;
+          sfacim[n++] = sstr2;
+          sfacrl[n] = cstr3;
+          sfacim[n++] = sstr3;
+          sfacrl[n] = cstr4;
+          sfacim[n++] = sstr4;
+        }
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   Slab-geometry correction term to dampen inter-slab interactions between
+   periodically repeating slabs.  Yields good approximation to 2D EwaldDipole if
+   adequate empty space is left between repeating slabs (J. Chem. Phys.
+   111, 3155).  Slabs defined here to be parallel to the xy plane. Also
+   extended to non-neutral systems (J. Chem. Phys. 131, 094107).
+------------------------------------------------------------------------- */
+
+void EwaldDipole::slabcorr()
+{
+  // compute local contribution to global dipole moment
+
+  double *q = atom->q;
+  double **x = atom->x;
+  double zprd = domain->zprd;
+  int nlocal = atom->nlocal;
+
+  double dipole = 0.0;
+  for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2];
+
+  // sum local contributions to get global dipole moment
+
+  double dipole_all;
+  MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);
+
+  // need to make non-neutral systems and/or
+  //  per-atom energy translationally invariant
+
+  double dipole_r2 = 0.0;
+  if (eflag_atom || fabs(qsum) > SMALL) {
+    for (int i = 0; i < nlocal; i++)
+      dipole_r2 += q[i]*x[i][2]*x[i][2];
+
+    // sum local contributions
+
+    double tmp;
+    MPI_Allreduce(&dipole_r2,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
+    dipole_r2 = tmp;
+  }
+
+  // compute corrections
+
+  const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
+    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+  const double qscale = qqrd2e * scale;
+
+  if (eflag_global) energy += qscale * e_slabcorr;
+
+  // per-atom energy
+
+  if (eflag_atom) {
+    double efact = qscale * MY_2PI/volume;
+    for (int i = 0; i < nlocal; i++)
+      eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
+        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+  }
+
+  // add on force corrections
+
+  double ffact = qscale * (-4.0*MY_PI/volume);
+  double **f = atom->f;
+
+  for (int i = 0; i < nlocal; i++) f[i][2] += ffact * q[i]*(dipole_all - qsum*x[i][2]);
+}
+
+/* ----------------------------------------------------------------------
+   compute musum,musqsum,mu2
+   called initially, when particle count changes, when dipoles are changed
+------------------------------------------------------------------------- */
+
+void EwaldDipole::musum_musq()
+{
+  const int nlocal = atom->nlocal;
+
+  musum = musqsum = mu2 = 0.0;
+  if (atom->mu_flag) {
+    double** mu = atom->mu;
+    double musum_local(0.0), musqsum_local(0.0);
+
+    for (int i = 0; i < nlocal; i++) {
+      musum_local += mu[i][0] + mu[i][1] + mu[i][2];
+      musqsum_local += mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2];
+    }
+
+    MPI_Allreduce(&musum_local,&musum,1,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&musqsum_local,&musqsum,1,MPI_DOUBLE,MPI_SUM,world);
+
+    mu2 = musqsum * force->qqrd2e;
+  }
+
+  if (mu2 == 0 && comm->me == 0)
+    error->all(FLERR,"Using kspace solver PPPMDipole on system with no dipoles");
+}
diff --git a/src/KSPACE/ewald_dipole.h b/src/KSPACE/ewald_dipole.h
new file mode 100644
index 0000000000..5cd969bbee
--- /dev/null
+++ b/src/KSPACE/ewald_dipole.h
@@ -0,0 +1,104 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef KSPACE_CLASS
+
+KSpaceStyle(ewald/dipole,EwaldDipole)
+
+#else
+
+#ifndef LMP_EWALD_DIPOLE_H
+#define LMP_EWALD_DIPOLE_H
+
+#include "ewald.h"
+
+namespace LAMMPS_NS {
+
+class EwaldDipole : public Ewald {
+ public:
+  EwaldDipole(class LAMMPS *, int, char **);
+  virtual ~EwaldDipole();
+  void init();
+  void setup();
+  virtual void compute(int, int);
+
+ protected:
+  double musum,musqsum,mu2;
+  double **muk; 		// mu_i dot k
+
+  void musum_musq(); 
+  double rms_dipole(int, double, bigint);
+  virtual void eik_dot_r();
+  void slabcorr();
+
+  // triclinic
+
+  //void eik_dot_r_triclinic();
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use EwaldDipole with 2d simulation
+
+The kspace style ewald cannot be used in 2d simulations.  You can use
+2d EwaldDipole in a 3d simulation; see the kspace_modify command.
+
+E: Kspace style requires atom attribute q
+
+The atom style defined does not have these attributes.
+
+E: Cannot use nonperiodic boundaries with EwaldDipole
+
+For kspace style ewald, all 3 dimensions must have periodic boundaries
+unless you use the kspace_modify command to define a 2d slab with a
+non-periodic z dimension.
+
+E: Incorrect boundaries with slab EwaldDipole
+
+Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with EwaldDipole.
+
+E: Cannot (yet) use EwaldDipole with triclinic box and slab correction
+
+This feature is not yet supported.
+
+E: KSpace style is incompatible with Pair style
+
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
+
+E: KSpace accuracy must be > 0
+
+The kspace accuracy designated in the input must be greater than zero.
+
+E: Must use 'kspace_modify gewald' for uncharged system
+
+UNDOCUMENTED
+
+E: Cannot (yet) use K-space slab correction with compute group/group for triclinic systems
+
+This option is not yet supported.
+
+*/
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 8eec8e2542..694860521e 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -100,9 +100,6 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
   nyhi_in = nylo_in = nyhi_out = nylo_out = 0;
   nzhi_in = nzlo_in = nzhi_out = nzlo_out = 0;
 
-  // test 
-  nlower = nupper = 0;
-
   density_brick = vdx_brick = vdy_brick = vdz_brick = NULL;
   density_fft = NULL;
   u_brick = NULL;
diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp
index 4d2b594af8..fd986f5eb1 100644
--- a/src/KSPACE/pppm_dipole.cpp
+++ b/src/KSPACE/pppm_dipole.cpp
@@ -126,8 +126,9 @@ void PPPMDipole::init()
   if (triclinic != domain->triclinic)
     error->all(FLERR,"Must redefine kspace_style after changing to triclinic box");
 
-  if (domain->dimension == 2) error->all(FLERR,
-                                         "Cannot use PPPMDipole with 2d simulation");
+  if (domain->dimension == 2)
+    error->all(FLERR,"Cannot use PPPMDipole with 2d simulation");
+
   if (comm->style != 0)
     error->universe_all(FLERR,"PPPMDipole can only currently be used with "
                         "comm_style brick");
@@ -175,7 +176,7 @@ void PPPMDipole::init()
   if (tip4pflag)
     error->all(FLERR,"Cannot yet use TIP4P with PPPMDipole");
 
-  // compute qsum & qsqsum and warn if not charge-neutral
+  // compute musum & musqsum and warn if no dipoles
 
   scale = 1.0;
   qqrd2e = force->qqrd2e;
@@ -794,7 +795,6 @@ void PPPMDipole::deallocate_peratom()
    used for charge accumulation, FFTs, and electric field interpolation
 ------------------------------------------------------------------------- */
 
-//void PPPMDipole::set_grid_global(double dipole2)
 void PPPMDipole::set_grid_global()
 {
   // use xprd,yprd,zprd
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index a5aee7150c..aa85c5d289 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -710,10 +710,8 @@ void PPPMDipoleSpin::slabcorr()
   // add on mag. force corrections
 
   double ffact = spscale * (-4.0*MY_PI/volume);
-  //double **fm = atom->fm;
   double **fm_long = atom->fm_long;
   for (int i = 0; i < nlocal; i++) {
-    //fm[i][2] += ffact * spin_all;
     fm_long[i][2] += ffact * spin_all;
   }
 }

From e6b5112ddc80ed86a97ed05176aae2b01ccb9e8b Mon Sep 17 00:00:00 2001
From: "Stan Gerald Moore (stamoor)" <stanmoore1@gmail.com>
Date: Thu, 13 Sep 2018 14:36:54 -0600
Subject: [PATCH 007/760] Fix issues in ewald_dipole

---
 src/KSPACE/ewald_dipole.cpp | 86 +++++++++++++++++++++++++++++++------
 src/KSPACE/ewald_dipole.h   |  3 ++
 2 files changed, 75 insertions(+), 14 deletions(-)

diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index d03d93a7c5..43c4717096 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -28,6 +28,7 @@
 #include "pair.h"
 #include "domain.h"
 #include "math_const.h"
+#include "math_special.h"
 #include "memory.h"
 #include "error.h"
 #include "update.h"
@@ -37,6 +38,7 @@
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
+using namespace MathSpecial;
 
 #define SMALL 0.00001
 
@@ -157,13 +159,11 @@ void EwaldDipole::init()
   // zprd used rather than zprd_slab
 
   if (!gewaldflag) {
-    if (accuracy <= 0.0)
-      error->all(FLERR,"KSpace accuracy must be > 0");
-    if (q2 == 0.0)
-      error->all(FLERR,"Must use 'kspace_modify gewald' for uncharged system");
-    g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2);
-    if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
-    else g_ewald = sqrt(-log(g_ewald)) / cutoff;
+    double g_ewald_new =
+      NewtonSolve(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2);
+    if (g_ewald_new > 0.0) g_ewald = g_ewald_new;
+    else error->warning(FLERR,"Ewald/disp Newton solver failed, "
+                        "using old method to estimate g_ewald");  
   }
 
   // setup EwaldDipole coefficients so can print stats
@@ -252,16 +252,16 @@ void EwaldDipole::setup()
       err = rms_dipole(kxmax,xprd,natoms);
     }
 
-    err = rms_dipole(kxmax,xprd,natoms);
+    err = rms_dipole(kymax,yprd,natoms);
     while (err > accuracy) {
       kymax++;
-      err = rms_dipole(kxmax,xprd,natoms);
+      err = rms_dipole(kymax,yprd,natoms);
     }
 
-    err = rms_dipole(kxmax,xprd,natoms);
+    err = rms_dipole(kzmax,zprd,natoms);
     while (err > accuracy) {
       kzmax++;
-      err = rms_dipole(kxmax,xprd,natoms);
+      err = rms_dipole(kzmax,zprd,natoms);
     }
 
     kmax = MAX(kxmax,kymax);
@@ -387,7 +387,7 @@ void EwaldDipole::compute(int eflag, int vflag)
 
   // return if there are no charges
 
-  if (qsqsum == 0.0) return;
+  if (musqsum == 0.0) return;
 
   // extend size of per-atom arrays if necessary
 
@@ -482,8 +482,8 @@ void EwaldDipole::compute(int eflag, int vflag)
       energy += ug[k] * (sfacrl_all[k]*sfacrl_all[k] +
                          sfacim_all[k]*sfacim_all[k]);
 
-    energy -= g_ewald*qsqsum/MY_PIS +
-      MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
+    const double g3 = g_ewald*g_ewald*g_ewald;
+    energy -= musqsum*2.0*g3/3.0/MY_PIS;
     energy *= qscale;
   }
 
@@ -845,3 +845,61 @@ void EwaldDipole::musum_musq()
   if (mu2 == 0 && comm->me == 0)
     error->all(FLERR,"Using kspace solver PPPMDipole on system with no dipoles");
 }
+
+/* ----------------------------------------------------------------------
+   Newton solver used to find g_ewald for LJ systems
+------------------------------------------------------------------------- */
+
+double EwaldDipole::NewtonSolve(double x, double Rc,
+                              bigint natoms, double vol, double b2)
+{
+  double dx,tol;
+  int maxit;
+
+  maxit = 10000; //Maximum number of iterations
+  tol = 0.00001; //Convergence tolerance
+
+  //Begin algorithm
+
+  for (int i = 0; i < maxit; i++) {
+    dx = f(x,Rc,natoms,vol,b2) / derivf(x,Rc,natoms,vol,b2);
+    x = x - dx; //Update x
+    if (fabs(dx) < tol) return x;
+    if (x < 0 || x != x) // solver failed
+      return -1;
+  }
+  return -1;
+}
+
+/* ----------------------------------------------------------------------
+ Calculate f(x)
+ ------------------------------------------------------------------------- */
+
+double EwaldDipole::f(double x, double Rc, bigint natoms, double vol, double b2)
+{
+  double a = Rc*x;
+  double f = 0.0;
+
+  double rg2 = a*a;
+  double rg4 = rg2*rg2;
+  double rg6 = rg4*rg2;
+  double Cc = 4.0*rg4 + 6.0*rg2 + 3.0;
+  double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0;
+  f = (b2/(sqrt(vol*powint(x,4)*powint(Rc,9)*natoms)) *
+    sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) *
+    exp(-rg2)) - accuracy;
+
+  return f;
+}
+
+/* ----------------------------------------------------------------------
+ Calculate numerical derivative f'(x)
+ ------------------------------------------------------------------------- */
+
+double EwaldDipole::derivf(double x, double Rc,
+                         bigint natoms, double vol, double b2)
+{
+  double h = 0.000001;  //Derivative step-size
+  return (f(x + h,Rc,natoms,vol,b2) - f(x,Rc,natoms,vol,b2)) / h;
+}
+
diff --git a/src/KSPACE/ewald_dipole.h b/src/KSPACE/ewald_dipole.h
index 5cd969bbee..77f6a2817c 100644
--- a/src/KSPACE/ewald_dipole.h
+++ b/src/KSPACE/ewald_dipole.h
@@ -40,6 +40,9 @@ class EwaldDipole : public Ewald {
   double rms_dipole(int, double, bigint);
   virtual void eik_dot_r();
   void slabcorr();
+  double NewtonSolve(double, double, bigint, double, double);
+  double f(double, double, bigint, double, double);
+  double derivf(double, double, bigint, double, double);
 
   // triclinic
 

From a76457ef22d0864b78dc4b48f1c249a3fd153a47 Mon Sep 17 00:00:00 2001
From: "Stan Gerald Moore (stamoor)" <stanmoore1@gmail.com>
Date: Fri, 14 Sep 2018 13:05:48 -0600
Subject: [PATCH 008/760] Fix bug in ewald_dipole structure factor

---
 src/KSPACE/ewald_dipole.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index 43c4717096..d7c3aad206 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -584,8 +584,8 @@ void EwaldDipole::eik_dot_r()
           cs[-m][ic][i] = cs[m][ic][i];
           sn[-m][ic][i] = -sn[m][ic][i];
 	  muk[n][i] = (mu[i][ic]*m*unitk[ic]);
-          cstr1 += muk[n][i]*cs[1][ic][i];
-          sstr1 += muk[n][i]*sn[1][ic][i];
+          cstr1 += muk[n][i]*cs[m][ic][i];
+          sstr1 += muk[n][i]*sn[m][ic][i];
         }
         sfacrl[n] = cstr1;
         sfacim[n++] = sstr1;

From 82a5346ab1f1ddfa8ad114a7dceff47d0cdbe0ee Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Fri, 14 Sep 2018 15:09:59 -0600
Subject: [PATCH 009/760] Commit JT 091418 - created pair_spin_long_qsymp -
 modified ewald_dipole

---
 examples/SPIN/pppm_spin/in.spin.pppm_spin |   7 +-
 src/KSPACE/ewald_dipole.cpp               | 100 ++--
 src/KSPACE/ewald_dipole.h                 |   6 +-
 src/SPIN/fix_nve_spin.cpp                 |  17 +-
 src/SPIN/fix_nve_spin.h                   |   1 -
 src/SPIN/pair_spin_long.cpp               |  24 +-
 src/SPIN/pair_spin_long_qsymp.cpp         | 655 ++++++++++++++++++++++
 src/SPIN/pair_spin_long_qsymp.h           | 100 ++++
 8 files changed, 828 insertions(+), 82 deletions(-)
 create mode 100644 src/SPIN/pair_spin_long_qsymp.cpp
 create mode 100644 src/SPIN/pair_spin_long_qsymp.h

diff --git a/examples/SPIN/pppm_spin/in.spin.pppm_spin b/examples/SPIN/pppm_spin/in.spin.pppm_spin
index f7e462c343..9e57797f55 100644
--- a/examples/SPIN/pppm_spin/in.spin.pppm_spin
+++ b/examples/SPIN/pppm_spin/in.spin.pppm_spin
@@ -23,17 +23,20 @@ mass		1 58.93
 set 		group all spin 1.72 0.0 0.0 1.0 
 velocity 	all create 100 4928459 rot yes dist gaussian
 
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long 8.0
+#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long 8.0
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long/qsymp 8.0
 #pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
 pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
 pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
-pair_coeff 	* * spin/long long 8.0
+pair_coeff 	* * spin/long/qsymp long 8.0
+#pair_coeff 	* * spin/long long 8.0
 
 neighbor 	0.1 bin
 neigh_modify 	every 10 check yes delay 20
 
 kspace_style pppm/dipole/spin 1.0e-4
 kspace_modify mesh 32 32 32
+
 #fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
 fix 		2 all langevin/spin 0.0 0.0 21
diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index d03d93a7c5..3b3e3b93db 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -79,9 +79,9 @@ void EwaldDipole::init()
 
   triclinic_check();
   
-  // set triclinic to 0 for now (no triclinic calc.)
-  triclinic = 0;
-
+  // no triclinic ewald dipole (yet)
+  
+  triclinic = domain->triclinic;
   if (triclinic)
     error->all(FLERR,"Cannot (yet) use EwaldDipole with triclinic box");
   
@@ -100,9 +100,6 @@ void EwaldDipole::init()
     if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
         domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
       error->all(FLERR,"Incorrect boundaries with slab EwaldDipole");
-    //if (domain->triclinic)
-    //  error->all(FLERR,"Cannot (yet) use EwaldDipole with triclinic box "
-    //             "and slab correction");
   }
 
   // extract short-range Coulombic cutoff from pair style
@@ -278,23 +275,6 @@ void EwaldDipole::setup()
     kymax_orig = kymax;
     kzmax_orig = kzmax;
 
-    // scale lattice vectors for triclinic skew
-
-    //if (triclinic) {
-    //  double tmp[3];
-    //  tmp[0] = kxmax/xprd;
-    //  tmp[1] = kymax/yprd;
-    //  tmp[2] = kzmax/zprd;
-    //  lamda2xT(&tmp[0],&tmp[0]);
-    //  kxmax = MAX(1,static_cast<int>(tmp[0]));
-    //  kymax = MAX(1,static_cast<int>(tmp[1]));
-    //  kzmax = MAX(1,static_cast<int>(tmp[2]));
-
-    //  kmax = MAX(kxmax,kymax);
-    //  kmax = MAX(kmax,kzmax);
-    //  kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax;
-    //}
-
   } else {
 
     kxmax = kx_ewald;
@@ -340,10 +320,6 @@ void EwaldDipole::setup()
   // pre-compute EwaldDipole coefficients
 
   coeffs();
-  //if (triclinic == 0)
-  //  coeffs();
-  //else
-  //  coeffs_triclinic();
 }
 
 /* ----------------------------------------------------------------------
@@ -380,7 +356,6 @@ void EwaldDipole::compute(int eflag, int vflag)
   // if atom count has changed, update qsum and qsqsum
 
   if (atom->natoms != natoms_original) {
-    //qsum_qsq();
     musum_musq();
     natoms_original = atom->natoms;
   }
@@ -407,10 +382,6 @@ void EwaldDipole::compute(int eflag, int vflag)
   // partial structure factors on each processor
   // total structure factor by summing over procs
 
-  //if (triclinic == 0)
-  //  eik_dot_r();
-  //else
-  //  eik_dot_r_triclinic();
   eik_dot_r();
 
   MPI_Allreduce(sfacrl,sfacrl_all,kcount,MPI_DOUBLE,MPI_SUM,world);
@@ -421,7 +392,8 @@ void EwaldDipole::compute(int eflag, int vflag)
   // perform per-atom calculations if needed
 
   double **f = atom->f;
-  double *q = atom->q;
+  //double *q = atom->q;
+  double **mu = atom->mu;
   int nlocal = atom->nlocal;
 
   int kx,ky,kz;
@@ -439,21 +411,34 @@ void EwaldDipole::compute(int eflag, int vflag)
     kz = kzvecs[k];
 
     for (i = 0; i < nlocal; i++) {
+
+      // calculating  exp(i*k*ri)
+
       cypz = cs[ky][1][i]*cs[kz][2][i] - sn[ky][1][i]*sn[kz][2][i];
       sypz = sn[ky][1][i]*cs[kz][2][i] + cs[ky][1][i]*sn[kz][2][i];
       exprl = cs[kx][0][i]*cypz - sn[kx][0][i]*sypz;
       expim = sn[kx][0][i]*cypz + cs[kx][0][i]*sypz;
+
+      // taking im-part of struct_fact x exp(i*k*ri) (for force calc.)
+
       partial = expim*sfacrl_all[k] - exprl*sfacim_all[k];
-      ek[i][0] += partial*eg[k][0];
-      ek[i][1] += partial*eg[k][1];
-      ek[i][2] += partial*eg[k][2];
+      //ek[i][0] += partial*eg[k][0];
+      //ek[i][1] += partial*eg[k][1];
+      //ek[i][2] += partial*eg[k][2];
+      ek[i][0] += kx*partial*eg[k][0];
+      ek[i][1] += ky*partial*eg[k][1];
+      ek[i][2] += kz*partial*eg[k][2];
 
       if (evflag_atom) {
+
+	// taking re-part of struct_fact x exp(i*k*ri) (for energy calc.)
+
         partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];
         //if (eflag_atom) eatom[i] += q[i]*ug[k]*partial_peratom;
         if (eflag_atom) eatom[i] += muk[k][i]*ug[k]*partial_peratom;
         if (vflag_atom)
           for (j = 0; j < 6; j++)
+	    // to be done
             vatom[i][j] += ug[k]*vg[k][j]*partial_peratom;
       }
     }
@@ -461,30 +446,33 @@ void EwaldDipole::compute(int eflag, int vflag)
 
   // convert E-field to force
 
-  const double qscale = qqrd2e * scale;
+  //const double qscale = qqrd2e * scale;
   const double muscale = qqrd2e * scale;
 
   for (i = 0; i < nlocal; i++) {
-    for (k = 0; k < kcount; k++) {
-      //f[i][0] += qscale * q[i]*ek[i][0];
-      //f[i][1] += qscale * q[i]*ek[i][1];
-      //if (slabflag != 2) f[i][2] += qscale * q[i]*ek[i][2];
-      f[i][0] += muscale * muk[k][i] * ek[i][0];
-      f[i][1] += muscale * muk[k][i] * ek[i][1];
-      if (slabflag != 2) f[i][2] += muscale * muk[k][i] * ek[i][2];
-    }
+    //f[i][0] += qscale * q[i]*ek[i][0];
+    //f[i][1] += qscale * q[i]*ek[i][1];
+    //if (slabflag != 2) f[i][2] += qscale * q[i]*ek[i][2];
+    f[i][0] += muscale * mu[i][0] * ek[i][0];
+    f[i][1] += muscale * mu[i][1] * ek[i][1];
+    if (slabflag != 2) f[i][2] += muscale * mu[i][2] * ek[i][2];
   }
 
   // sum global energy across Kspace vevs and add in volume-dependent term
 
   if (eflag_global) {
-    for (k = 0; k < kcount; k++)
+    for (k = 0; k < kcount; k++) {
+
+      // taking the re-part of struct_fact_i x struct_fact_j
+
       energy += ug[k] * (sfacrl_all[k]*sfacrl_all[k] +
                          sfacim_all[k]*sfacim_all[k]);
+    }
 
-    energy -= g_ewald*qsqsum/MY_PIS +
-      MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
-    energy *= qscale;
+    // substracting self energy and scaling
+
+    energy -= musqsum*2.0*g3/3.0/MY_PIS;
+    energy *= muscale;
   }
 
   // global virial
@@ -495,7 +483,8 @@ void EwaldDipole::compute(int eflag, int vflag)
       uk = ug[k] * (sfacrl_all[k]*sfacrl_all[k] + sfacim_all[k]*sfacim_all[k]);
       for (j = 0; j < 6; j++) virial[j] += uk*vg[k][j];
     }
-    for (j = 0; j < 6; j++) virial[j] *= qscale;
+    //for (j = 0; j < 6; j++) virial[j] *= qscale;
+    for (j = 0; j < 6; j++) virial[j] *= muscale;
   }
 
   // per-atom energy/virial
@@ -504,9 +493,9 @@ void EwaldDipole::compute(int eflag, int vflag)
   if (evflag_atom) {
     if (eflag_atom) {
       for (i = 0; i < nlocal; i++) {
-        eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /
-          (g_ewald*g_ewald*volume);
-        eatom[i] *= qscale;
+        eatom[i] -= (mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2])
+	  *2.0*g3/3.0/MY_PIS;
+        eatom[i] *= muscale;
       }
     }
 
@@ -520,7 +509,9 @@ void EwaldDipole::compute(int eflag, int vflag)
   if (slabflag == 1) slabcorr();
 }
 
-/* ---------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   compute the 
+------------------------------------------------------------------------- */
 
 void EwaldDipole::eik_dot_r()
 {
@@ -530,7 +521,6 @@ void EwaldDipole::eik_dot_r()
   double mux, muy, muz;
 
   double **x = atom->x;
-  //double *q = atom->q;
   double **mu = atom->mu;
   int nlocal = atom->nlocal;
 
diff --git a/src/KSPACE/ewald_dipole.h b/src/KSPACE/ewald_dipole.h
index 5cd969bbee..401742ed3a 100644
--- a/src/KSPACE/ewald_dipole.h
+++ b/src/KSPACE/ewald_dipole.h
@@ -34,17 +34,13 @@ class EwaldDipole : public Ewald {
 
  protected:
   double musum,musqsum,mu2;
-  double **muk; 		// mu_i dot k
+  double **muk; 		// store mu_i dot k
 
   void musum_musq(); 
   double rms_dipole(int, double, bigint);
   virtual void eik_dot_r();
   void slabcorr();
 
-  // triclinic
-
-  //void eik_dot_r_triclinic();
-
 };
 
 }
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index 996bd3c2da..5e972cd14d 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -295,6 +295,13 @@ void FixNVESpin::initial_integrate(int vflag)
     }
   }
 
+  // update fm_kspace if long-range
+  // remove short-range comp. of fm_kspace
+
+  if (long_spin_flag) {
+
+  }
+
   // update half s for all atoms
 
   if (sector_flag) {				// sectoring seq. update
@@ -434,7 +441,7 @@ void FixNVESpin::ComputeInteractionsSpin(int i)
 
   double **sp = atom->sp;
   double **fm = atom->fm;
-  double **fm_long = atom->fm_long;
+  //double **fm_long = atom->fm_long;
 
   // force computation for spin i
 
@@ -452,14 +459,6 @@ void FixNVESpin::ComputeInteractionsSpin(int i)
     }
   }
 
-  // update magnetic long-range components
-
-  if (long_spin_flag) {
-    fmi[0] += fm_long[i][0];
-    fmi[1] += fm_long[i][1];
-    fmi[2] += fm_long[i][2];
-  }
-
   // update magnetic precession interactions
 
   if (precession_spin_flag) {
diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h
index 565de13e92..9fcbfb3803 100644
--- a/src/SPIN/fix_nve_spin.h
+++ b/src/SPIN/fix_nve_spin.h
@@ -48,7 +48,6 @@ friend class PairSpin;
   int lattice_flag; 			// lattice_flag = 0 if spins only
   					// lattice_flag = 1 if spin-lattice calc.
 
-
  protected:
   int sector_flag;			// sector_flag = 0  if serial algorithm
   					// sector_flag = 1  if parallel algorithm
diff --git a/src/SPIN/pair_spin_long.cpp b/src/SPIN/pair_spin_long.cpp
index efedea3247..d7ecdf5edd 100644
--- a/src/SPIN/pair_spin_long.cpp
+++ b/src/SPIN/pair_spin_long.cpp
@@ -362,13 +362,15 @@ void PairSpinLong::compute_single_pair(int ii, double fmi[3])
   int i,j,jj,jnum,itype,jtype;  
   double r,rinv,r2inv,rsq;
   double grij,expm2,t,erfc;
-  double bij[4],xi[3],rij[3],spi[4],spj[4];
+  double bij[4],xi[3],rij[3];
+  double spi[4],spj[4];
   double local_cut2;
   double pre1,pre2,pre3;
   int *ilist,*jlist,*numneigh,**firstneigh;  
 
   double **x = atom->x;
   double **sp = atom->sp;	
+  double **fm_long = atom->fm_long;
   int *type = atom->type;  
 
   ilist = list->ilist;
@@ -433,15 +435,16 @@ void PairSpinLong::compute_single_pair(int ii, double fmi[3])
     }
   }
 
-  // force accumulation
+  // adding the kspace components to fm
+  
+  fmi[0] += fm_long[i][0];
+  fmi[1] += fm_long[i][1];
+  fmi[2] += fm_long[i][2];
 
-  fmi[0] *= mub2mu0hbinv;	 
-  fmi[1] *= mub2mu0hbinv;	  	  
-  fmi[2] *= mub2mu0hbinv;
 }
 
 /* ----------------------------------------------------------------------
-   compute exchange interaction between spins i and j
+   compute dipolar interaction between spins i and j
 ------------------------------------------------------------------------- */
 
 void PairSpinLong::compute_long(int i, int j, double rij[3], 
@@ -456,13 +459,14 @@ void PairSpinLong::compute_long(int i, int j, double rij[3],
   b1 = bij[1];
   b2 = bij[2];
 
-  fmi[0] += gigj * (b2 * sjdotr *rij[0] - b1 * spj[0]);
-  fmi[1] += gigj * (b2 * sjdotr *rij[1] - b1 * spj[1]);
-  fmi[2] += gigj * (b2 * sjdotr *rij[2] - b1 * spj[2]);
+  fmi[0] += mub2mu0hbinv * gigj * (b2 * sjdotr *rij[0] - b1 * spj[0]);
+  fmi[1] += mub2mu0hbinv * gigj * (b2 * sjdotr *rij[1] - b1 * spj[1]);
+  fmi[2] += mub2mu0hbinv * gigj * (b2 * sjdotr *rij[2] - b1 * spj[2]);
 }
 
 /* ----------------------------------------------------------------------
-   compute the mechanical force due to the exchange interaction between atom i and atom j
+   compute the mechanical force due to the dipolar interaction between 
+   atom i and atom j
 ------------------------------------------------------------------------- */
 
 void PairSpinLong::compute_long_mech(int i, int j, double rij[3],
diff --git a/src/SPIN/pair_spin_long_qsymp.cpp b/src/SPIN/pair_spin_long_qsymp.cpp
new file mode 100644
index 0000000000..3b499d0ef7
--- /dev/null
+++ b/src/SPIN/pair_spin_long_qsymp.cpp
@@ -0,0 +1,655 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+   Contributing authors: Julien Tranchida (SNL)
+                         Aidan Thompson (SNL)
+
+   Please cite the related publication:
+   Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
+   Massively parallel symplectic algorithm for coupled magnetic spin dynamics
+   and molecular dynamics. Journal of Computational Physics.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+
+#include "pair_spin_long_qsymp.h"
+#include "atom.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "fix_nve_spin.h"
+#include "force.h"
+#include "kspace.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "error.h"
+#include "update.h"
+
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+PairSpinLongQsymp::PairSpinLongQsymp(LAMMPS *lmp) : PairSpin(lmp),
+lockfixnvespin(NULL)
+{
+  single_enable = 0;
+  ewaldflag = pppmflag = spinflag = 1;
+  respa_enable = 0;
+  no_virial_fdotr_compute = 1;
+  lattice_flag = 0;
+
+  hbar = force->hplanck/MY_2PI;		// eV/(rad.THz)
+  mub = 5.78901e-5;                	// in eV/T
+  mu_0 = 1.2566370614e-6;		// in T.m/A
+  mub2mu0 = mub * mub * mu_0;		// in eV
+  mub2mu0hbinv = mub2mu0 / hbar;	// in rad.THz
+
+}
+
+/* ----------------------------------------------------------------------
+   free all arrays
+------------------------------------------------------------------------- */
+
+PairSpinLongQsymp::~PairSpinLongQsymp()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cut_spin_long);
+    memory->destroy(cutsq);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairSpinLongQsymp::settings(int narg, char **arg)
+{
+  if (narg < 1 || narg > 2)
+    error->all(FLERR,"Incorrect args in pair_style command");
+
+  if (strcmp(update->unit_style,"metal") != 0)
+    error->all(FLERR,"Spin simulations require metal unit style");
+
+  cut_spin_long_global = force->numeric(FLERR,arg[0]);
+  
+  // reset cutoffs that have been explicitly set
+  
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++) {
+      for (j = i+1; j <= atom->ntypes; j++) {
+        if (setflag[i][j]) {
+          cut_spin_long[i][j] = cut_spin_long_global;
+        }
+      }
+    }
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairSpinLongQsymp::coeff(int narg, char **arg)
+{
+  if (!allocated) allocate();
+  
+  // check if args correct
+
+  if (strcmp(arg[2],"long") != 0)
+    error->all(FLERR,"Incorrect args in pair_style command");
+  if (narg < 1 || narg > 4)
+    error->all(FLERR,"Incorrect args in pair_style command");
+  
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double spin_long_cut_one = force->numeric(FLERR,arg[3]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      setflag[i][j] = 1;
+      cut_spin_long[i][j] = spin_long_cut_one;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairSpinLongQsymp::init_style()
+{
+  if (!atom->sp_flag)
+    error->all(FLERR,"Pair spin requires atom/spin style");
+  
+  // need a full neighbor list
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  
+  // checking if nve/spin is a listed fix
+
+  int ifix = 0;
+  while (ifix < modify->nfix) {
+    if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
+    ifix++;
+  }
+  if (ifix == modify->nfix)
+    error->all(FLERR,"pair/spin style requires nve/spin");
+
+  // get the lattice_flag from nve/spin
+
+  for (int i = 0; i < modify->nfix; i++) {
+    if (strcmp(modify->fix[i]->style,"nve/spin") == 0) {
+      lockfixnvespin = (FixNVESpin *) modify->fix[i];
+      lattice_flag = lockfixnvespin->lattice_flag;
+    }
+  }
+
+  // insure use of KSpace long-range solver, set g_ewald
+
+  if (force->kspace == NULL)
+    error->all(FLERR,"Pair style requires a KSpace style");
+
+  g_ewald = force->kspace->g_ewald;
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairSpinLongQsymp::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  
+  cut_spin_long[j][i] = cut_spin_long[i][j];
+  
+  return cut_spin_long_global;
+}
+
+/* ----------------------------------------------------------------------
+   extract the larger cutoff if "cut" or "cut_coul"
+------------------------------------------------------------------------- */
+
+void *PairSpinLongQsymp::extract(const char *str, int &dim)
+{
+  if (strcmp(str,"cut") == 0) {
+    dim = 0;
+    return (void *) &cut_spin_long_global;
+  } else if (strcmp(str,"cut_coul") == 0) {
+    dim = 0;
+    return (void *) &cut_spin_long_global;
+  } else if (strcmp(str,"ewald_order") == 0) {
+    ewald_order = 0;
+    ewald_order |= 1<<1;
+    ewald_order |= 1<<3;
+    dim = 0;
+    return (void *) &ewald_order;
+  } else if (strcmp(str,"ewald_mix") == 0) {
+    dim = 0;
+    return (void *) &mix_flag;
+  }
+  return NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSpinLongQsymp::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;  
+  double r,rinv,r2inv,rsq;
+  double grij,expm2,t,erfc,erf;
+  double sjdotr,gigj;
+  double bij[4];
+  double cij[4];
+  double evdwl,ecoul;
+  double xi[3],rij[3];
+  double spi[4],spj[4],fi[3],fmi[3];
+  double fmx_erf_s,fmy_erf_s,fmz_erf_s;
+  double local_cut2;
+  double pre1,pre2,pre3;
+  int *ilist,*jlist,*numneigh,**firstneigh;  
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double **fm = atom->fm;
+  double **fm_long = atom->fm_long;
+  double **sp = atom->sp;	
+  int *type = atom->type;  
+  int nlocal = atom->nlocal;  
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  pre1 = 2.0 * g_ewald / MY_PIS;
+  pre2 = 4.0 * pow(g_ewald,3.0) / MY_PIS;
+  pre3 = 8.0 * pow(g_ewald,5.0) / MY_PIS;
+
+  // computation of the exchange interaction
+  // loop over atoms and their neighbors
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xi[0] = x[i][0];
+    xi[1] = x[i][1];
+    xi[2] = x[i][2];
+    jlist = firstneigh[i];
+    jnum = numneigh[i]; 
+    spi[0] = sp[i][0]; 
+    spi[1] = sp[i][1]; 
+    spi[2] = sp[i][2];
+    spi[3] = sp[i][3];
+    itype = type[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];
+
+      spj[0] = sp[j][0]; 
+      spj[1] = sp[j][1]; 
+      spj[2] = sp[j][2]; 
+      spj[3] = sp[j][3]; 
+
+      evdwl = 0.0;
+
+      fi[0] = fi[1] = fi[2] = 0.0;
+      fmi[0] = fmi[1] = fmi[2] = 0.0;
+      fmx_erf_s = fmy_erf_s = fmz_erf_s = 0.0;
+      bij[0] = bij[1] = bij[2] = bij[3] = 0.0;
+      cij[0] = cij[1] = cij[2] = cij[3] = 0.0;
+     
+      rij[0] = x[j][0] - xi[0];
+      rij[1] = x[j][1] - xi[1];
+      rij[2] = x[j][2] - xi[2];
+      rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+
+      local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
+
+      if (rsq < local_cut2) {
+        r2inv = 1.0/rsq;
+        rinv = sqrt(r2inv);
+
+        r = sqrt(rsq);
+        grij = g_ewald * r;
+        expm2 = exp(-grij*grij);
+        t = 1.0 / (1.0 + EWALD_P*grij);
+        erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+        erf = 1.0 - t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+
+	// evaluating erfc for mech. force and energy calc.
+
+        bij[0] = erfc * rinv;
+        bij[1] = (bij[0] + pre1*expm2) * r2inv;
+        bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
+        bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
+	
+	compute_long(i,j,rij,bij,fmi,spi,spj);
+	compute_long_mech(i,j,rij,bij,fmi,spi,spj);
+
+	// evaluating erf comp. for fm_kspace correction
+        
+	cij[0] = erf * rinv;
+        cij[1] = (bij[0] + pre1*expm2) * r2inv;
+        cij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
+        //cij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
+
+        gigj = spi[3] * spj[3];
+        sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
+
+        // evaluating short-range correction to the kspace part on [0,rc]
+
+        fmx_erf_s += gigj * (cij[2] * sjdotr * rij[0] - cij[1] * spj[0]);
+        fmy_erf_s += gigj * (cij[2] * sjdotr * rij[1] - cij[1] * spj[1]);
+        fmz_erf_s += gigj * (cij[2] * sjdotr * rij[2] - cij[1] * spj[2]);
+      
+      }
+
+      // force accumulation
+
+      f[i][0] += fi[0] * mub2mu0; 
+      f[i][1] += fi[1] * mub2mu0;  	  
+      f[i][2] += fi[2] * mub2mu0;
+      fm[i][0] += fmi[0] * mub2mu0hbinv;
+      fm[i][1] += fmi[1] * mub2mu0hbinv;
+      fm[i][2] += fmi[2] * mub2mu0hbinv;
+
+      // correction of the fm_kspace
+
+      fm_long[i][0] -= mub2mu0hbinv * fmx_erf_s;
+      fm_long[i][1] -= mub2mu0hbinv * fmy_erf_s;
+      fm_long[i][2] -= mub2mu0hbinv * fmz_erf_s;
+
+      if (newton_pair || j < nlocal) {
+	f[j][0] -= fi[0];	 
+        f[j][1] -= fi[1];	  	  
+        f[j][2] -= fi[2];
+      }
+
+      if (eflag) {
+	if (rsq <= local_cut2) {
+	  evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] + 
+	    spi[2]*fmi[2];
+	  evdwl *= hbar;
+	}
+      } else evdwl = 0.0;
+
+
+      if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
+	  evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
+
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   update the pair interaction fmi acting on the spin ii
+   adding 1/r (for r in [0,rc]) contribution to the pair
+   removing erf(r)/r (for r in [0,rc]) from the kspace force
+------------------------------------------------------------------------- */
+
+void PairSpinLongQsymp::compute_single_pair(int ii, double fmi[3])
+{
+  int i,j,jj,jnum,itype,jtype;  
+  double r,rinv,r2inv,r3inv,rsq;
+  double grij,expm2,t,erf;
+  double sjdotr,sjdotrr3inv;
+  double b1,b2,gigj;
+  double bij[4],xi[3],rij[3];
+  double spi[4],spj[4];
+  double local_cut2;
+  double pre1,pre2,pre3;
+  int *ilist,*jlist,*numneigh,**firstneigh;  
+  //double fmx_erf_s,fmy_erf_s,fmz_erf_s;
+  double fmx_s,fmy_s,fmz_s;
+  //double fmx_long,fmy_long,fmz_long;
+
+  double **x = atom->x;
+  double **sp = atom->sp;	
+  double **fm_long = atom->fm_long;
+  int *type = atom->type;  
+
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  pre1 = 2.0 * g_ewald / MY_PIS;
+  pre2 = 4.0 * pow(g_ewald,3.0) / MY_PIS;
+  pre3 = 8.0 * pow(g_ewald,5.0) / MY_PIS;
+
+  // computation of the exchange interaction
+  // loop over neighbors of atom i
+    
+  i = ilist[ii];
+  xi[0] = x[i][0];
+  xi[1] = x[i][1];
+  xi[2] = x[i][2];
+  spi[0] = sp[i][0]; 
+  spi[1] = sp[i][1]; 
+  spi[2] = sp[i][2];
+  spi[3] = sp[i][3];
+  jlist = firstneigh[i];
+  jnum = numneigh[i]; 
+  itype = type[i];
+  
+  //fmx_long = fmy_long = fmz_long = 0.0;
+  //fmx_erf_s = fmy_erf_s = fmz_erf_s = 0.0;
+  fmx_s = fmy_s = fmz_s = 0.0;
+
+  for (jj = 0; jj < jnum; jj++) {
+    j = jlist[jj];
+    j &= NEIGHMASK;
+    jtype = type[j];
+
+    spj[0] = sp[j][0]; 
+    spj[1] = sp[j][1]; 
+    spj[2] = sp[j][2]; 
+    spj[3] = sp[j][3]; 
+
+    bij[0] = bij[1] = bij[2] = bij[3] = 0.0;
+   
+    rij[0] = x[j][0] - xi[0];
+    rij[1] = x[j][1] - xi[1];
+    rij[2] = x[j][2] - xi[2];
+    rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+
+    local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
+
+    if (rsq < local_cut2) {
+      r2inv = 1.0/rsq;
+      rinv = sqrt(r2inv);
+      r3inv = r2inv*rinv;
+
+      r = sqrt(rsq);
+      //grij = g_ewald * r;
+      //expm2 = exp(-grij*grij);
+      //t = 1.0 / (1.0 + EWALD_P*grij);
+      
+      // evaluating erf instead of erfc
+      
+      //erf = 1.0 - t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+
+      //bij[0] = erf * rinv;
+      //bij[1] = (bij[0] + pre1*expm2) * r2inv;
+      //bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
+      //bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
+
+      //gigj = spi[3] * spj[3];
+      //sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
+
+      //b1 = bij[1];
+      //b2 = bij[2];
+
+      // evaluating short-range correction to the kspace part on [0,rc]
+
+      //fmx_erf_s += mub2mu0hbinv * gigj * (b2 * sjdotr * rij[0] - b1 * spj[0]);
+      //fmy_erf_s += mub2mu0hbinv * gigj * (b2 * sjdotr * rij[1] - b1 * spj[1]);
+      //fmz_erf_s += mub2mu0hbinv * gigj * (b2 * sjdotr * rij[2] - b1 * spj[2]);
+     
+      // evaluating real dipolar interaction on [0,rc]
+
+      sjdotrr3inv = 3.0 * sjdotr * r3inv;
+      fmx_s += mub2mu0hbinv * gigj * (sjdotrr3inv * rij[0] - sp[i][0]/r3inv); 
+      fmy_s += mub2mu0hbinv * gigj * (sjdotrr3inv * rij[1] - sp[i][1]/r3inv); 
+      fmz_s += mub2mu0hbinv * gigj * (sjdotrr3inv * rij[2] - sp[i][2]/r3inv);
+
+    }
+  }
+
+  // removing short-range erf function from kspace force
+
+  //fmx_long = fm_long[i][0] - fmx_erf_s; 
+  //fmy_long = fm_long[i][1] - fmy_erf_s; 
+  //fmz_long = fm_long[i][2] - fmz_erf_s; 
+
+  // adding truncated kspace force and short-range full force
+  
+  //fmi[0] += fmx_s + fmx_long;
+  //fmi[1] += fmy_s + fmy_long;
+  //fmi[2] += fmz_s + fmz_long;
+  fmi[0] += (fmx_s + fm_long[i][0]);
+  fmi[1] += (fmy_s + fm_long[i][1]);
+  fmi[2] += (fmz_s + fm_long[i][2]);
+}
+
+/* ----------------------------------------------------------------------
+   compute dipolar interaction between spins i and j
+------------------------------------------------------------------------- */
+
+void PairSpinLongQsymp::compute_long(int i, int j, double rij[3], 
+    double bij[4], double fmi[3], double spi[4], double spj[4])
+{
+  double sjdotr;
+  double b1,b2,gigj;
+
+  gigj = spi[3] * spj[3];
+  sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
+
+  b1 = bij[1];
+  b2 = bij[2];
+
+  fmi[0] += mub2mu0hbinv * gigj * (b2 * sjdotr *rij[0] - b1 * spj[0]);
+  fmi[1] += mub2mu0hbinv * gigj * (b2 * sjdotr *rij[1] - b1 * spj[1]);
+  fmi[2] += mub2mu0hbinv * gigj * (b2 * sjdotr *rij[2] - b1 * spj[2]);
+}
+
+/* ----------------------------------------------------------------------
+   compute the mechanical force due to the dipolar interaction between 
+   atom i and atom j
+------------------------------------------------------------------------- */
+
+void PairSpinLongQsymp::compute_long_mech(int i, int j, double rij[3],
+    double bij[4], double fi[3], double spi[3], double spj[3])
+{
+  double sdots,sidotr,sjdotr,b2,b3;
+  double g1,g2,g1b2_g2b3,gigj;
+
+  gigj = spi[3] * spj[3];
+  sdots = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2];
+  sidotr = spi[0]*rij[0] + spi[1]*rij[1] + spi[2]*rij[2];
+  sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
+
+  b2 = bij[2];
+  b3 = bij[3];
+  g1 = sdots;
+  g2 = -sidotr*sjdotr;
+  g1b2_g2b3 = g1*b2 + g2*b3;
+
+  fi[0] += gigj * (rij[0] * g1b2_g2b3 + 
+      b2 * (sjdotr*spi[0] + sidotr*spj[0]));
+  fi[1] += gigj * (rij[1] * g1b2_g2b3 + 
+      b2 * (sjdotr*spi[1] + sidotr*spj[1]));
+  fi[2] += gigj * (rij[2] * g1b2_g2b3 + 
+      b2 * (sjdotr*spi[2] + sidotr*spj[2]));
+}
+
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairSpinLongQsymp::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cut_spin_long,n+1,n+1,"pair/spin/long:cut_spin_long");
+  memory->create(cutsq,n+1,n+1,"pair/spin/long:cutsq");
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairSpinLongQsymp::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++) {
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+	fwrite(&cut_spin_long[i][j],sizeof(int),1,fp);
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairSpinLongQsymp::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++) {
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+	if (me == 0) {
+	  fread(&cut_spin_long[i][j],sizeof(int),1,fp);
+	}
+	MPI_Bcast(&cut_spin_long[i][j],1,MPI_INT,0,world);
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairSpinLongQsymp::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_spin_long_global,sizeof(double),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairSpinLongQsymp::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&cut_spin_long_global,sizeof(double),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&cut_spin_long_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+}
diff --git a/src/SPIN/pair_spin_long_qsymp.h b/src/SPIN/pair_spin_long_qsymp.h
new file mode 100644
index 0000000000..ae8c5a3864
--- /dev/null
+++ b/src/SPIN/pair_spin_long_qsymp.h
@@ -0,0 +1,100 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(spin/long/qsymp,PairSpinLongQsymp)
+
+#else
+
+#ifndef LMP_PAIR_SPIN_LONG_QSYMP_H
+#define LMP_PAIR_SPIN_LONG_QSYMP_H
+
+#include "pair_spin.h"
+
+namespace LAMMPS_NS {
+
+class PairSpinLongQsymp : public PairSpin {
+ public:
+  double cut_coul;
+  double **sigma;
+
+  PairSpinLongQsymp(class LAMMPS *);
+  ~PairSpinLongQsymp();
+  void settings(int, char **);
+  void coeff(int, char **);
+  double init_one(int, int);
+  void init_style();
+  void *extract(const char *, int &); 
+  
+  void compute(int, int);
+  void compute_single_pair(int, double *);
+
+  void compute_long(int, int, double *, double *, double *, 
+      double *, double *);
+  void compute_long_mech(int, int, double *, double *, double *, 
+      double *, double *);
+
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  
+  double cut_spin_long_global;	// global long cutoff distance 
+
+ protected:
+  double hbar;	 		// reduced Planck's constant
+  double mub;			// Bohr's magneton
+  double mu_0;			// vacuum permeability
+  double mub2mu0;		// prefactor for mech force
+  double mub2mu0hbinv;		// prefactor for mag force
+
+  double **cut_spin_long;	// cutoff distance long
+
+  double g_ewald;
+  int ewald_order;
+
+  int lattice_flag;			// flag for mech force computation
+  class FixNVESpin *lockfixnvespin;	// ptr for setups
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args in pair_style command
+
+Self-explanatory.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair dipole/long requires atom attributes q, mu, torque
+
+The atom style defined does not have these attributes.
+
+E: Cannot (yet) use 'electron' units with dipoles
+
+This feature is not yet supported.
+
+E: Pair style requires a KSpace style
+
+No kspace style is defined.
+
+*/

From b9e33e631f81fac627b09fefcb0e285b1148668c Mon Sep 17 00:00:00 2001
From: "Stan Gerald Moore (stamoor)" <stanmoore1@gmail.com>
Date: Sat, 15 Sep 2018 13:34:24 -0600
Subject: [PATCH 010/760] Fix bug in ewald_dipole forces

---
 src/KSPACE/ewald_dipole.cpp | 84 ++++++++++++++++++-------------------
 1 file changed, 41 insertions(+), 43 deletions(-)

diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index d7c3aad206..f5746ec31c 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -443,7 +443,7 @@ void EwaldDipole::compute(int eflag, int vflag)
       sypz = sn[ky][1][i]*cs[kz][2][i] + cs[ky][1][i]*sn[kz][2][i];
       exprl = cs[kx][0][i]*cypz - sn[kx][0][i]*sypz;
       expim = sn[kx][0][i]*cypz + cs[kx][0][i]*sypz;
-      partial = expim*sfacrl_all[k] - exprl*sfacim_all[k];
+      partial = (muk[k][i])*(expim*sfacrl_all[k] - exprl*sfacim_all[k]);
       ek[i][0] += partial*eg[k][0];
       ek[i][1] += partial*eg[k][1];
       ek[i][2] += partial*eg[k][2];
@@ -465,14 +465,12 @@ void EwaldDipole::compute(int eflag, int vflag)
   const double muscale = qqrd2e * scale;
 
   for (i = 0; i < nlocal; i++) {
-    for (k = 0; k < kcount; k++) {
-      //f[i][0] += qscale * q[i]*ek[i][0];
-      //f[i][1] += qscale * q[i]*ek[i][1];
-      //if (slabflag != 2) f[i][2] += qscale * q[i]*ek[i][2];
-      f[i][0] += muscale * muk[k][i] * ek[i][0];
-      f[i][1] += muscale * muk[k][i] * ek[i][1];
-      if (slabflag != 2) f[i][2] += muscale * muk[k][i] * ek[i][2];
-    }
+    //f[i][0] += qscale * q[i]*ek[i][0];
+    //f[i][1] += qscale * q[i]*ek[i][1];
+    //if (slabflag != 2) f[i][2] += qscale * q[i]*ek[i][2];
+    f[i][0] += muscale * ek[i][0];
+    f[i][1] += muscale * ek[i][1];
+    if (slabflag != 2) f[i][2] += muscale * ek[i][2];
   }
 
   // sum global energy across Kspace vevs and add in volume-dependent term
@@ -548,7 +546,7 @@ void EwaldDipole::eik_dot_r()
   // define first val. of cos and sin
 
   for (ic = 0; ic < 3; ic++) {
-    sqk = (unitk[ic] * unitk[ic]);
+    sqk = unitk[ic]*unitk[ic];
     if (sqk <= gsqmx) {
       cstr1 = 0.0;
       sstr1 = 0.0;
@@ -557,8 +555,8 @@ void EwaldDipole::eik_dot_r()
         sn[0][ic][i] = 0.0;
         cs[1][ic][i] = cos(unitk[ic]*x[i][ic]);
         sn[1][ic][i] = sin(unitk[ic]*x[i][ic]);
-        cs[-1][ic][i] = cs[1][0][i];
-        sn[-1][ic][i] = -sn[1][0][i];
+        cs[-1][ic][i] = cs[1][ic][i];
+        sn[-1][ic][i] = -sn[1][ic][i];
         muk[n][i] = (mu[i][ic]*unitk[ic]);
         cstr1 += muk[n][i]*cs[1][ic][i];
         sstr1 += muk[n][i]*sn[1][ic][i];
@@ -583,7 +581,7 @@ void EwaldDipole::eik_dot_r()
             cs[m-1][ic][i]*sn[1][ic][i];
           cs[-m][ic][i] = cs[m][ic][i];
           sn[-m][ic][i] = -sn[m][ic][i];
-	  muk[n][i] = (mu[i][ic]*m*unitk[ic]);
+	        muk[n][i] = (mu[i][ic]*m*unitk[ic]);
           cstr1 += muk[n][i]*cs[m][ic][i];
           sstr1 += muk[n][i]*sn[m][ic][i];
         }
@@ -604,16 +602,16 @@ void EwaldDipole::eik_dot_r()
         cstr2 = 0.0;
         sstr2 = 0.0;
         for (i = 0; i < nlocal; i++) {
-	  mux = mu[i][0];
-	  muy = mu[i][1];
+	        mux = mu[i][0];
+	        muy = mu[i][1];
 
-	  // dir 1: (k,l,0)
-	  muk[n][i] = (mux*k*unitk[0] + muy*l*unitk[1]);
+	        // dir 1: (k,l,0)
+	        muk[n][i] = (mux*k*unitk[0] + muy*l*unitk[1]);
           cstr1 += muk[n][i]*(cs[k][0][i]*cs[l][1][i]-sn[k][0][i]*sn[l][1][i]);
           sstr1 += muk[n][i]*(sn[k][0][i]*cs[l][1][i]+cs[k][0][i]*sn[l][1][i]);
 	  
-	  // dir 2: (k,-l,0)
-	  muk[n+1][i] = (mux*k*unitk[0] - muy*l*unitk[1]);
+	        // dir 2: (k,-l,0)
+	        muk[n+1][i] = (mux*k*unitk[0] - muy*l*unitk[1]);
           cstr2 += muk[n+1][i]*(cs[k][0][i]*cs[l][1][i]+sn[k][0][i]*sn[l][1][i]);
           sstr2 += muk[n+1][i]*(sn[k][0][i]*cs[l][1][i]-cs[k][0][i]*sn[l][1][i]);
 	}
@@ -636,16 +634,16 @@ void EwaldDipole::eik_dot_r()
         cstr2 = 0.0;
         sstr2 = 0.0;
         for (i = 0; i < nlocal; i++) {
-	  muy = mu[i][1];
-	  muz = mu[i][2];
+	        muy = mu[i][1];
+	        muz = mu[i][2];
 
-	  // dir 1: (0,l,m)
-	  muk[n][i] = (muy*l*unitk[1] + muz*m*unitk[2]); 
+	        // dir 1: (0,l,m)
+      	  muk[n][i] = (muy*l*unitk[1] + muz*m*unitk[2]); 
           cstr1 += muk[n][i]*(cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]);
           sstr1 += muk[n][i]*(sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]);
 	  
-	  // dir 2: (0,l,-m)
-	  muk[n+1][i] = (muy*l*unitk[1] - muz*m*unitk[2]); 
+	        // dir 2: (0,l,-m)
+	        muk[n+1][i] = (muy*l*unitk[1] - muz*m*unitk[2]); 
           cstr2 += muk[n+1][i]*(cs[l][1][i]*cs[m][2][i]+sn[l][1][i]*sn[m][2][i]);
           sstr2 += muk[n+1][i]*(sn[l][1][i]*cs[m][2][i]-cs[l][1][i]*sn[m][2][i]);
         }
@@ -656,7 +654,7 @@ void EwaldDipole::eik_dot_r()
       }
     }
   }
-  
+
   // 1 = (k,0,m), 2 = (k,0,-m)
 
   for (k = 1; k <= kxmax; k++) {
@@ -668,16 +666,16 @@ void EwaldDipole::eik_dot_r()
         cstr2 = 0.0;
         sstr2 = 0.0;
         for (i = 0; i < nlocal; i++) {
-	  mux = mu[i][0];
-	  muz = mu[i][2];
+      	  mux = mu[i][0];
+	        muz = mu[i][2];
 
-	  // dir 1: (k,0,m)
-	  muk[n][i] = (mux*k*unitk[0] + muz*m*unitk[2]); 
+	        // dir 1: (k,0,m)
+	        muk[n][i] = (mux*k*unitk[0] + muz*m*unitk[2]); 
           cstr1 += muk[n][i]*(cs[k][0][i]*cs[m][2][i]-sn[k][0][i]*sn[m][2][i]);
           sstr1 += muk[n][i]*(sn[k][0][i]*cs[m][2][i]+cs[k][0][i]*sn[m][2][i]);
 	  
-	  // dir 2: (k,0,-m)
-	  muk[n+1][i] = (mux*k*unitk[0] - muz*m*unitk[2]); 
+	        // dir 2: (k,0,-m)
+	        muk[n+1][i] = (mux*k*unitk[0] - muz*m*unitk[2]); 
           cstr2 += muk[n+1][i]*(cs[k][0][i]*cs[m][2][i]+sn[k][0][i]*sn[m][2][i]);
           sstr2 += muk[n+1][i]*(sn[k][0][i]*cs[m][2][i]-cs[k][0][i]*sn[m][2][i]);
         }
@@ -706,33 +704,33 @@ void EwaldDipole::eik_dot_r()
           cstr4 = 0.0;
           sstr4 = 0.0;
           for (i = 0; i < nlocal; i++) {
-	    mux = mu[i][0];
-	    muy = mu[i][1];
-	    muz = mu[i][2];
+      	    mux = mu[i][0];
+	          muy = mu[i][1];
+	          muz = mu[i][2];
 
-	    // dir 1: (k,l,m)
-	    muk[n][i] = (mux*k*unitk[0] + muy*l*unitk[1] + muz*m*unitk[2]); 
+	          // dir 1: (k,l,m)
+	          muk[n][i] = (mux*k*unitk[0] + muy*l*unitk[1] + muz*m*unitk[2]); 
             clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i];
             slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i];
             cstr1 += muk[n][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
             sstr1 += muk[n][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
 
-	    // dir 2: (k,-l,m)
-	    muk[n+1][i] = (mux*k*unitk[0] - muy*l*unitk[1] + muz*m*unitk[2]); 
+	          // dir 2: (k,-l,m)
+	          muk[n+1][i] = (mux*k*unitk[0] - muy*l*unitk[1] + muz*m*unitk[2]); 
             clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i];
             slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i];
             cstr2 += muk[n+1][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
             sstr2 += muk[n+1][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
 
-	    // dir 3: (k,l,-m)
-	    muk[n+2][i] = (mux*k*unitk[0] + muy*l*unitk[1] - muz*m*unitk[2]); 
+	          // dir 3: (k,l,-m)
+	          muk[n+2][i] = (mux*k*unitk[0] + muy*l*unitk[1] - muz*m*unitk[2]); 
             clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i];
             slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i];
             cstr3 += muk[n+2][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
             sstr3 += muk[n+2][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
 
-	    // dir 4: (k,-l,-m)
-	    muk[n+3][i] = (mux*k*unitk[0] - muy*l*unitk[1] - muz*m*unitk[2]); 
+	          // dir 4: (k,-l,-m)
+	          muk[n+3][i] = (mux*k*unitk[0] - muy*l*unitk[1] - muz*m*unitk[2]); 
             clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i];
             slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i];
             cstr4 += muk[n+3][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);

From cce9fe4a34b39e81ec17e863bd9b42e3248edbb5 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Fri, 21 Sep 2018 09:55:41 -0600
Subject: [PATCH 011/760] Commit2 JT 092118 - created pair_spin_dipolar_cut -
 real-space short-range calc of the spin dipolar interaction - run and check
 valgrind ok

---
 .../SPIN/pppm_spin/in.spin.spin_dipolar_cut   |  62 ++
 src/SPIN/pair_spin_dipolar_cut.cpp            | 528 ++++++++++++++++++
 src/SPIN/pair_spin_dipolar_cut.h              | 100 ++++
 3 files changed, 690 insertions(+)
 create mode 100644 examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut
 create mode 100644 src/SPIN/pair_spin_dipolar_cut.cpp
 create mode 100644 src/SPIN/pair_spin_dipolar_cut.h

diff --git a/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut b/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut
new file mode 100644
index 0000000000..838181e6d8
--- /dev/null
+++ b/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut
@@ -0,0 +1,62 @@
+# hcp cobalt in a 3d periodic box
+
+clear 
+units	 	metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array 
+
+lattice 	hcp 2.5071
+region 		box block 0.0 8.0 0.0 8.0 0.0 8.0
+create_box 	1 box
+create_atoms 	1 box
+
+# setting mass, mag. moments, and interactions for hcp cobalt
+
+mass		1 58.93
+
+#set 		group all spin/random 31 1.72
+set 		group all spin 1.72 0.0 0.0 1.0 
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long 8.0
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/cut 8.0
+#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
+pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+pair_coeff 	* * spin/dipolar/cut long 8.0
+#pair_coeff 	* * spin/long long 8.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+#fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
+fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 		2 all langevin/spin 0.0 0.0 21
+fix 		3 all nve/spin lattice yes
+
+timestep	0.0001
+
+
+compute 	out_mag    all compute/spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magnorm v_emag temp etotal
+thermo          10
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+#run 		20000
+run 		10
diff --git a/src/SPIN/pair_spin_dipolar_cut.cpp b/src/SPIN/pair_spin_dipolar_cut.cpp
new file mode 100644
index 0000000000..f686d12926
--- /dev/null
+++ b/src/SPIN/pair_spin_dipolar_cut.cpp
@@ -0,0 +1,528 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+   Contributing authors: Julien Tranchida (SNL)
+                         Aidan Thompson (SNL)
+
+   Please cite the related publication:
+   Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
+   Massively parallel symplectic algorithm for coupled magnetic spin dynamics
+   and molecular dynamics. Journal of Computational Physics.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+
+#include "pair_spin_dipolar_cut.h"
+#include "atom.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "fix_nve_spin.h"
+#include "force.h"
+#include "kspace.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "error.h"
+#include "update.h"
+
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+PairSpinDipolarCut::PairSpinDipolarCut(LAMMPS *lmp) : PairSpin(lmp),
+lockfixnvespin(NULL)
+{
+  single_enable = 0;
+  spinflag = 1;
+  respa_enable = 0;
+  no_virial_fdotr_compute = 1;
+  lattice_flag = 0;
+
+  hbar = force->hplanck/MY_2PI;		// eV/(rad.THz)
+  mub = 5.78901e-5;                	// in eV/T
+  mu_0 = 1.2566370614e-6;		// in T.m/A
+  mub2mu0 = mub * mub * mu_0;		// in eV
+  mub2mu0hbinv = mub2mu0 / hbar;	// in rad.THz
+
+}
+
+/* ----------------------------------------------------------------------
+   free all arrays
+------------------------------------------------------------------------- */
+
+PairSpinDipolarCut::~PairSpinDipolarCut()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cut_spin_long);
+    memory->destroy(cutsq);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairSpinDipolarCut::settings(int narg, char **arg)
+{
+  if (narg < 1 || narg > 2)
+    error->all(FLERR,"Incorrect args in pair_style command");
+
+  if (strcmp(update->unit_style,"metal") != 0)
+    error->all(FLERR,"Spin simulations require metal unit style");
+
+  cut_spin_long_global = force->numeric(FLERR,arg[0]);
+  
+  // reset cutoffs that have been explicitly set
+  
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++) {
+      for (j = i+1; j <= atom->ntypes; j++) {
+        if (setflag[i][j]) {
+          cut_spin_long[i][j] = cut_spin_long_global;
+        }
+      }
+    }
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairSpinDipolarCut::coeff(int narg, char **arg)
+{
+  if (!allocated) allocate();
+  
+  // check if args correct
+
+  if (strcmp(arg[2],"long") != 0)
+    error->all(FLERR,"Incorrect args in pair_style command");
+  if (narg < 1 || narg > 4)
+    error->all(FLERR,"Incorrect args in pair_style command");
+  
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double spin_long_cut_one = force->numeric(FLERR,arg[3]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      setflag[i][j] = 1;
+      cut_spin_long[i][j] = spin_long_cut_one;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairSpinDipolarCut::init_style()
+{
+  if (!atom->sp_flag)
+    error->all(FLERR,"Pair spin requires atom/spin style");
+  
+  // need a full neighbor list
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  
+  // checking if nve/spin is a listed fix
+
+  int ifix = 0;
+  while (ifix < modify->nfix) {
+    if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
+    ifix++;
+  }
+  if (ifix == modify->nfix)
+    error->all(FLERR,"pair/spin style requires nve/spin");
+
+  // get the lattice_flag from nve/spin
+
+  for (int i = 0; i < modify->nfix; i++) {
+    if (strcmp(modify->fix[i]->style,"nve/spin") == 0) {
+      lockfixnvespin = (FixNVESpin *) modify->fix[i];
+      lattice_flag = lockfixnvespin->lattice_flag;
+    }
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairSpinDipolarCut::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  
+  cut_spin_long[j][i] = cut_spin_long[i][j];
+  
+  return cut_spin_long_global;
+}
+
+/* ----------------------------------------------------------------------
+   extract the larger cutoff if "cut" or "cut_coul"
+------------------------------------------------------------------------- */
+
+void *PairSpinDipolarCut::extract(const char *str, int &dim)
+{
+  if (strcmp(str,"cut") == 0) {
+    dim = 0;
+    return (void *) &cut_spin_long_global;
+  } else if (strcmp(str,"cut_coul") == 0) {
+    dim = 0;
+    return (void *) &cut_spin_long_global;
+  } else if (strcmp(str,"ewald_order") == 0) {
+    ewald_order = 0;
+    ewald_order |= 1<<1;
+    ewald_order |= 1<<3;
+    dim = 0;
+    return (void *) &ewald_order;
+  } else if (strcmp(str,"ewald_mix") == 0) {
+    dim = 0;
+    return (void *) &mix_flag;
+  }
+  return NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSpinDipolarCut::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;  
+  double rinv,r2inv,r3inv,rsq;
+  double evdwl,ecoul;
+  double xi[3],rij[3];
+  double spi[4],spj[4],fi[3],fmi[3];
+  double local_cut2;
+  int *ilist,*jlist,*numneigh,**firstneigh;  
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double **fm = atom->fm;
+  double **sp = atom->sp;	
+  int *type = atom->type;  
+  int nlocal = atom->nlocal;  
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // computation of the exchange interaction
+  // loop over atoms and their neighbors
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xi[0] = x[i][0];
+    xi[1] = x[i][1];
+    xi[2] = x[i][2];
+    jlist = firstneigh[i];
+    jnum = numneigh[i]; 
+    spi[0] = sp[i][0]; 
+    spi[1] = sp[i][1]; 
+    spi[2] = sp[i][2];
+    spi[3] = sp[i][3];
+    itype = type[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];
+
+      spj[0] = sp[j][0]; 
+      spj[1] = sp[j][1]; 
+      spj[2] = sp[j][2]; 
+      spj[3] = sp[j][3]; 
+
+      fi[0] = fi[1] = fi[2] = 0.0;
+      fmi[0] = fmi[1] = fmi[2] = 0.0;
+     
+      rij[0] = x[j][0] - xi[0];
+      rij[1] = x[j][1] - xi[1];
+      rij[2] = x[j][2] - xi[2];
+      rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+
+      local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
+
+      if (rsq < local_cut2) {
+        r2inv = 1.0/rsq;
+        rinv = sqrt(r2inv);
+	r3inv = r2inv*rinv;
+	
+	compute_dipolar(i,j,rij,fmi,spi,spj,r3inv);
+	if (lattice_flag) compute_dipolar_mech(i,j,rij,fmi,spi,spj,r2inv);
+      }
+
+      // force accumulation
+
+      f[i][0] += fi[0]; 
+      f[i][1] += fi[1];  	  
+      f[i][2] += fi[2];
+      fm[i][0] += fmi[0];
+      fm[i][1] += fmi[1];
+      fm[i][2] += fmi[2];
+
+      if (newton_pair || j < nlocal) {
+	f[j][0] -= fi[0];	 
+        f[j][1] -= fi[1];	  	  
+        f[j][2] -= fi[2];
+      }
+
+      if (eflag) {
+	if (rsq <= local_cut2) {
+	  evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] + 
+	    spi[2]*fmi[2];
+	  evdwl *= hbar;
+	}
+      } else evdwl = 0.0;
+
+
+      if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
+	  evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
+
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   update the pair interaction fmi acting on the spin ii
+   adding 1/r (for r in [0,rc]) contribution to the pair
+   removing erf(r)/r (for r in [0,rc]) from the kspace force
+------------------------------------------------------------------------- */
+
+void PairSpinDipolarCut::compute_single_pair(int ii, double fmi[3])
+{
+  int i,j,jj,jnum,itype,jtype;  
+  double rsq,rinv,r2inv,r3inv;
+  double xi[3],rij[3];
+  double spi[4],spj[4];
+  double local_cut2;
+  int *ilist,*jlist,*numneigh,**firstneigh;  
+
+  double **x = atom->x;
+  double **sp = atom->sp;	
+  int *type = atom->type;  
+
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // computation of the exchange interaction
+  // loop over neighbors of atom i
+    
+  i = ilist[ii];
+  xi[0] = x[i][0];
+  xi[1] = x[i][1];
+  xi[2] = x[i][2];
+  spi[0] = sp[i][0]; 
+  spi[1] = sp[i][1]; 
+  spi[2] = sp[i][2];
+  spi[3] = sp[i][3];
+  jlist = firstneigh[i];
+  jnum = numneigh[i]; 
+  itype = type[i];
+  
+  for (jj = 0; jj < jnum; jj++) {
+    j = jlist[jj];
+    j &= NEIGHMASK;
+    jtype = type[j];
+
+    spj[0] = sp[j][0]; 
+    spj[1] = sp[j][1]; 
+    spj[2] = sp[j][2]; 
+    spj[3] = sp[j][3]; 
+
+    rij[0] = x[j][0] - xi[0];
+    rij[1] = x[j][1] - xi[1];
+    rij[2] = x[j][2] - xi[2];
+    rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+
+    local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
+
+    if (rsq < local_cut2) {
+      r2inv = 1.0/rsq;
+      rinv = sqrt(r2inv);
+      r3inv = r2inv*rinv;
+      
+      // compute dipolar interaction
+      
+      compute_dipolar(i,j,rij,fmi,spi,spj,r3inv);
+    }
+  }
+  
+  //fmi[0] *= mub2mu0hbinv;
+  //fmi[1] *= mub2mu0hbinv;
+  //fmi[2] *= mub2mu0hbinv;
+}
+
+/* ----------------------------------------------------------------------
+   compute dipolar interaction between spins i and j
+------------------------------------------------------------------------- */
+
+void PairSpinDipolarCut::compute_dipolar(int i, int j, double rij[3], 
+    double fmi[3], double spi[4], double spj[4], double r3inv)
+{
+  double sjdotr;
+  double gigjri2,pre;
+
+  sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
+  gigjri2 = (spi[3] * spj[3])*r3inv;
+  pre = mub2mu0hbinv * gigjri2 / 4.0 / MY_PI;
+
+  fmi[0] += pre * gigjri2 * (3.0 * sjdotr *rij[0] - spj[0]);
+  fmi[1] += pre * gigjri2 * (3.0 * sjdotr *rij[1] - spj[1]);
+  fmi[2] += pre * gigjri2 * (3.0 * sjdotr *rij[2] - spj[2]);
+}
+
+/* ----------------------------------------------------------------------
+   compute the mechanical force due to the dipolar interaction between 
+   atom i and atom j
+------------------------------------------------------------------------- */
+
+void PairSpinDipolarCut::compute_dipolar_mech(int i, int j, double rij[3],
+    double fi[3], double spi[3], double spj[3], double r2inv)
+{
+  double sdots,sidotr,sjdotr,b2,b3;
+  double gigjri4,bij,pre;
+
+  gigjri4 = (spi[3] * spj[3])/r2inv/r2inv;
+  sdots = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2];
+  sidotr = spi[0]*rij[0] + spi[1]*rij[1] + spi[2]*rij[2];
+  sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
+
+  bij = sdots - 5.0 * sidotr*sjdotr;
+  pre = mub2mu0 * bij / 4.0 / MY_PI;
+  fi[0] += pre * (rij[0] * bij + (sjdotr*spi[0] + sidotr*spj[0]));
+  fi[1] += pre * (rij[1] * bij + (sjdotr*spi[1] + sidotr*spj[1]));
+  fi[2] += pre * (rij[2] * bij + (sjdotr*spi[2] + sidotr*spj[2]));
+}
+
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairSpinDipolarCut::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cut_spin_long,n+1,n+1,"pair/spin/long:cut_spin_long");
+  memory->create(cutsq,n+1,n+1,"pair/spin/long:cutsq");
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairSpinDipolarCut::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++) {
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+	fwrite(&cut_spin_long[i][j],sizeof(int),1,fp);
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairSpinDipolarCut::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++) {
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+	if (me == 0) {
+	  fread(&cut_spin_long[i][j],sizeof(int),1,fp);
+	}
+	MPI_Bcast(&cut_spin_long[i][j],1,MPI_INT,0,world);
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairSpinDipolarCut::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_spin_long_global,sizeof(double),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairSpinDipolarCut::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&cut_spin_long_global,sizeof(double),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&cut_spin_long_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+}
diff --git a/src/SPIN/pair_spin_dipolar_cut.h b/src/SPIN/pair_spin_dipolar_cut.h
new file mode 100644
index 0000000000..ac17ac2120
--- /dev/null
+++ b/src/SPIN/pair_spin_dipolar_cut.h
@@ -0,0 +1,100 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(spin/dipolar/cut,PairSpinDipolarCut)
+
+#else
+
+#ifndef LMP_PAIR_SPIN_DIPOLAR_CUT_H
+#define LMP_PAIR_SPIN_DIPOLAR_CUT_H
+
+#include "pair_spin.h"
+
+namespace LAMMPS_NS {
+
+class PairSpinDipolarCut : public PairSpin {
+ public:
+  double cut_coul;
+  double **sigma;
+
+  PairSpinDipolarCut(class LAMMPS *);
+  ~PairSpinDipolarCut();
+  void settings(int, char **);
+  void coeff(int, char **);
+  double init_one(int, int);
+  void init_style();
+  void *extract(const char *, int &); 
+  
+  void compute(int, int);
+  void compute_single_pair(int, double *);
+
+  void compute_dipolar(int, int, double *, double *, double *, 
+      double *, double);
+  void compute_dipolar_mech(int, int, double *, double *, double *, 
+      double *, double);
+
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  
+  double cut_spin_long_global;	// global long cutoff distance 
+
+ protected:
+  double hbar;	 		// reduced Planck's constant
+  double mub;			// Bohr's magneton
+  double mu_0;			// vacuum permeability
+  double mub2mu0;		// prefactor for mech force
+  double mub2mu0hbinv;		// prefactor for mag force
+
+  double **cut_spin_long;	// cutoff distance long
+
+  double g_ewald;
+  int ewald_order;
+
+  int lattice_flag;			// flag for mech force computation
+  class FixNVESpin *lockfixnvespin;	// ptr for setups
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args in pair_style command
+
+Self-explanatory.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair dipole/long requires atom attributes q, mu, torque
+
+The atom style defined does not have these attributes.
+
+E: Cannot (yet) use 'electron' units with dipoles
+
+This feature is not yet supported.
+
+E: Pair style requires a KSpace style
+
+No kspace style is defined.
+
+*/

From 53a779067ee59366eb96fddfd2c37e0471c0c4bf Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 24 Sep 2018 10:59:17 -0600
Subject: [PATCH 012/760] Commit JT 092418 - ewald_dipole_spin added - accuracy
 problem (with eval of gewald and Newton solver)

---
 examples/SPIN/pppm_spin/in.spin.ewald_spin |  67 ++
 src/KSPACE/ewald_dipole.cpp                |   6 +-
 src/KSPACE/ewald_dipole.h                  |   3 -
 src/KSPACE/ewald_dipole_spin.cpp           | 895 +++++++++++++++++++++
 src/KSPACE/ewald_dipole_spin.h             | 102 +++
 5 files changed, 1067 insertions(+), 6 deletions(-)
 create mode 100644 examples/SPIN/pppm_spin/in.spin.ewald_spin
 create mode 100644 src/KSPACE/ewald_dipole_spin.cpp
 create mode 100644 src/KSPACE/ewald_dipole_spin.h

diff --git a/examples/SPIN/pppm_spin/in.spin.ewald_spin b/examples/SPIN/pppm_spin/in.spin.ewald_spin
new file mode 100644
index 0000000000..d9ca46b27a
--- /dev/null
+++ b/examples/SPIN/pppm_spin/in.spin.ewald_spin
@@ -0,0 +1,67 @@
+# hcp cobalt in a 3d periodic box
+
+clear 
+units	 	metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array 
+
+lattice 	hcp 2.5071
+region 		box block 0.0 8.0 0.0 8.0 0.0 8.0
+create_box 	1 box
+create_atoms 	1 box
+
+# setting mass, mag. moments, and interactions for hcp cobalt
+
+mass		1 58.93
+
+#set 		group all spin/random 31 1.72
+set 		group all spin 1.72 0.0 0.0 1.0 
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long 8.0
+#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long/qsymp 8.0
+#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
+pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+#pair_coeff 	* * spin/long/qsymp long 8.0
+pair_coeff 	* * spin/long long 8.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+#kspace_style pppm/dipole/spin 1.0e-4
+#kspace_style ewald/dipole/spin 1.0e-4
+kspace_style ewald/dipole/spin 1.0e-2
+kspace_modify mesh 32 32 32
+
+#fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
+fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 		2 all langevin/spin 0.0 0.0 21
+fix 		3 all nve/spin lattice yes
+
+timestep	0.0001
+
+
+compute 	out_mag    all compute/spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magnorm v_emag temp etotal
+thermo          10
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+#run 		20000
+run 		1
diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index 372825d587..42d850dcc2 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -161,6 +161,8 @@ void EwaldDipole::init()
   // zprd used rather than zprd_slab
 
   if (!gewaldflag) {
+    if (accuracy <= 0.0)
+      error->all(FLERR,"KSpace accuracy must be > 0");
     double g_ewald_new =
       NewtonSolve(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2);
     if (g_ewald_new > 0.0) g_ewald = g_ewald_new;
@@ -778,14 +780,12 @@ void EwaldDipole::slabcorr()
 {
   // compute local contribution to global dipole moment
 
-  //double *q = atom->q;
   double **x = atom->x;
   double zprd = domain->zprd;
   int nlocal = atom->nlocal;
 
   double dipole = 0.0;
   double **mu = atom->mu;
-  //for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2];
   for (int i = 0; i < nlocal; i++) dipole += mu[i][2];
 
   // sum local contributions to get global dipole moment
@@ -856,7 +856,7 @@ void EwaldDipole::musum_musq()
   }
 
   if (mu2 == 0 && comm->me == 0)
-    error->all(FLERR,"Using kspace solver PPPMDipole on system with no dipoles");
+    error->all(FLERR,"Using kspace solver EwaldDipole on system with no dipoles");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KSPACE/ewald_dipole.h b/src/KSPACE/ewald_dipole.h
index f937b2a2c2..0a57f86d00 100644
--- a/src/KSPACE/ewald_dipole.h
+++ b/src/KSPACE/ewald_dipole.h
@@ -38,9 +38,6 @@ class EwaldDipole : public Ewald {
   double **tk;			// field for torque 
   double **vc;			// virial per k
 
-  //virtual void allocate();
-  //void deallocate();
-
   void musum_musq(); 
   double rms_dipole(int, double, bigint);
   virtual void eik_dot_r();
diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp
new file mode 100644
index 0000000000..5522b18e03
--- /dev/null
+++ b/src/KSPACE/ewald_dipole_spin.cpp
@@ -0,0 +1,895 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Julien Tranchida (SNL)
+   			 Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <cstdlib>
+#include <cstdio>
+#include <cstring>
+#include <cmath>
+#include "ewald_dipole_spin.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "pair.h"
+#include "domain.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+#include "error.h"
+#include "update.h"
+
+#include "math_const.h"
+#include "math_special.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecial;
+
+#define SMALL 0.00001
+
+/* ---------------------------------------------------------------------- */
+
+EwaldDipoleSpin::EwaldDipoleSpin(LAMMPS *lmp, int narg, char **arg) : 
+  EwaldDipole(lmp, narg, arg)
+{
+  dipoleflag = 0;
+  spinflag = 1;
+  
+  hbar = force->hplanck/MY_2PI;         // eV/(rad.THz)
+  mub = 5.78901e-5;                     // in eV/T
+  mu_0 = 1.2566370614e-6;               // in T.m/A
+  mub2mu0 = mub * mub * mu_0;           // in eV
+  mub2mu0hbinv = mub2mu0 / hbar;        // in rad.THz
+}
+
+/* ----------------------------------------------------------------------
+   free all memory
+------------------------------------------------------------------------- */
+
+EwaldDipoleSpin::~EwaldDipoleSpin()
+{
+  //memory->destroy(muk);
+  //memory->destroy(tk);
+  //memory->destroy(vc);
+}
+
+/* ----------------------------------------------------------------------
+   called once before run
+------------------------------------------------------------------------- */
+
+void EwaldDipoleSpin::init()
+{
+  if (comm->me == 0) {
+    if (screen) fprintf(screen,"EwaldDipoleSpin initialization ...\n");
+    if (logfile) fprintf(logfile,"EwaldDipoleSpin initialization ...\n");
+  }
+
+  // error check
+  
+  //dipoleflag = atom->mu?1:0;
+  spinflag = atom->sp?1:0;
+  //qsum_qsq(0); // q[i] might not be declared ?
+
+  //if (dipoleflag && q2)
+  //  error->all(FLERR,"Cannot (yet) use charges with Kspace style EwaldDipoleSpin");
+
+  triclinic_check();
+  
+  // no triclinic ewald spin (yet)
+  
+  triclinic = domain->triclinic;
+  if (triclinic)
+    error->all(FLERR,"Cannot (yet) use EwaldDipoleSpin with triclinic box");
+  
+  if (domain->dimension == 2)
+    error->all(FLERR,"Cannot use EwaldDipoleSpin with 2d simulation");
+
+  if (!atom->sp) error->all(FLERR,"Kspace style requires atom attribute sp");
+//if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
+
+  if ((spinflag && strcmp(update->unit_style,"metal")) != 0)
+    error->all(FLERR,"'metal' units have to be used with spins");
+  
+  if (slabflag == 0 && domain->nonperiodic > 0)
+    error->all(FLERR,"Cannot use nonperiodic boundaries with EwaldDipoleSpin");
+  if (slabflag) {
+    if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
+        domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
+      error->all(FLERR,"Incorrect boundaries with slab EwaldDipoleSpin");
+  }
+
+  // extract short-range Coulombic cutoff from pair style
+
+  pair_check();
+
+  int itmp;
+  double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
+  if (p_cutoff == NULL)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  double cutoff = *p_cutoff;
+
+  // kspace TIP4P not yet supported
+  // qdist = offset only for TIP4P fictitious charge
+
+  //qdist = 0.0;
+  if (tip4pflag)
+    error->all(FLERR,"Cannot yet use TIP4P with EwaldDipoleSpin");
+
+  // compute musum & musqsum and warn if no spin
+
+  scale = 1.0;
+  qqrd2e = force->qqrd2e;
+  //musum_musq();
+  spsum_musq();
+  natoms_original = atom->natoms;
+
+  // set accuracy (force units) from accuracy_relative or accuracy_absolute
+
+  if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
+  else accuracy = accuracy_relative * two_charge_force;
+
+  // setup K-space resolution
+
+  bigint natoms = atom->natoms;
+
+  // use xprd,yprd,zprd even if triclinic so grid size is the same
+  // adjust z dimension for 2d slab EwaldDipoleSpin
+  // 3d EwaldDipoleSpin just uses zprd since slab_volfactor = 1.0
+
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  double zprd_slab = zprd*slab_volfactor;
+
+  // make initial g_ewald estimate
+  // based on desired accuracy and real space cutoff
+  // fluid-occupied volume used to estimate real-space error
+  // zprd used rather than zprd_slab
+
+  if (!gewaldflag) {
+    if (accuracy <= 0.0)
+      error->all(FLERR,"KSpace accuracy must be > 0");
+    double g_ewald_new =
+      NewtonSolve(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2);
+    if (g_ewald_new > 0.0) g_ewald = g_ewald_new;
+    else error->warning(FLERR,"Ewald/disp Newton solver failed, "
+                        "using old method to estimate g_ewald");  
+  }
+
+  // setup EwaldDipoleSpin coefficients so can print stats
+
+  setup();
+
+  // final RMS accuracy
+
+  double lprx = rms(kxmax_orig,xprd,natoms,q2);
+  double lpry = rms(kymax_orig,yprd,natoms,q2);
+  double lprz = rms(kzmax_orig,zprd_slab,natoms,q2);
+  double lpr = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0);
+  double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd_slab);
+  double spr = 2.0 *q2_over_sqrt * exp(-g_ewald*g_ewald*cutoff*cutoff);
+  double tpr = estimate_table_accuracy(q2_over_sqrt,spr);
+  double estimated_accuracy = sqrt(lpr*lpr + spr*spr + tpr*tpr);
+
+  // stats
+
+  if (comm->me == 0) {
+    if (screen) {
+      fprintf(screen,"  G vector (1/distance) = %g\n",g_ewald);
+      fprintf(screen,"  estimated absolute RMS force accuracy = %g\n",
+              estimated_accuracy);
+      fprintf(screen,"  estimated relative force accuracy = %g\n",
+              estimated_accuracy/two_charge_force);
+      fprintf(screen,"  KSpace vectors: actual max1d max3d = %d %d %d\n",
+              kcount,kmax,kmax3d);
+      fprintf(screen,"                  kxmax kymax kzmax  = %d %d %d\n",
+              kxmax,kymax,kzmax);
+    }
+    if (logfile) {
+      fprintf(logfile,"  G vector (1/distance) = %g\n",g_ewald);
+      fprintf(logfile,"  estimated absolute RMS force accuracy = %g\n",
+              estimated_accuracy);
+      fprintf(logfile,"  estimated relative force accuracy = %g\n",
+              estimated_accuracy/two_charge_force);
+      fprintf(logfile,"  KSpace vectors: actual max1d max3d = %d %d %d\n",
+              kcount,kmax,kmax3d);
+      fprintf(logfile,"                  kxmax kymax kzmax  = %d %d %d\n",
+              kxmax,kymax,kzmax);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   adjust EwaldDipoleSpin coeffs, called initially and whenever volume has changed
+------------------------------------------------------------------------- */
+
+void EwaldDipoleSpin::setup()
+{
+  // volume-dependent factors
+
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+
+  // adjustment of z dimension for 2d slab EwaldDipoleSpin
+  // 3d EwaldDipoleSpin just uses zprd since slab_volfactor = 1.0
+
+  double zprd_slab = zprd*slab_volfactor;
+  volume = xprd * yprd * zprd_slab;
+
+  unitk[0] = 2.0*MY_PI/xprd;
+  unitk[1] = 2.0*MY_PI/yprd;
+  unitk[2] = 2.0*MY_PI/zprd_slab;
+
+  int kmax_old = kmax;
+
+  if (kewaldflag == 0) {
+
+    // determine kmax
+    // function of current box size, accuracy, G_ewald (short-range cutoff)
+
+    bigint natoms = atom->natoms;
+    double err;
+    kxmax = 1;
+    kymax = 1;
+    kzmax = 1;	
+
+    // set kmax in 3 directions to respect accuracy
+
+    err = rms_dipole(kxmax,xprd,natoms);
+    while (err > accuracy) {
+      kxmax++;
+      err = rms_dipole(kxmax,xprd,natoms);
+    }
+
+    err = rms_dipole(kymax,yprd,natoms);
+    while (err > accuracy) {
+      kymax++;
+      err = rms_dipole(kymax,yprd,natoms);
+    }
+
+    err = rms_dipole(kzmax,zprd,natoms);
+    while (err > accuracy) {
+      kzmax++;
+      err = rms_dipole(kzmax,zprd,natoms);
+    }
+
+    kmax = MAX(kxmax,kymax);
+    kmax = MAX(kmax,kzmax);
+    kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax;
+
+    double gsqxmx = unitk[0]*unitk[0]*kxmax*kxmax;
+    double gsqymx = unitk[1]*unitk[1]*kymax*kymax;
+    double gsqzmx = unitk[2]*unitk[2]*kzmax*kzmax;
+    gsqmx = MAX(gsqxmx,gsqymx);
+    gsqmx = MAX(gsqmx,gsqzmx);
+
+    kxmax_orig = kxmax;
+    kymax_orig = kymax;
+    kzmax_orig = kzmax;
+
+  } else {
+
+    kxmax = kx_ewald;
+    kymax = ky_ewald;
+    kzmax = kz_ewald;
+
+    kxmax_orig = kxmax;
+    kymax_orig = kymax;
+    kzmax_orig = kzmax;
+
+    kmax = MAX(kxmax,kymax);
+    kmax = MAX(kmax,kzmax);
+    kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax;
+
+    double gsqxmx = unitk[0]*unitk[0]*kxmax*kxmax;
+    double gsqymx = unitk[1]*unitk[1]*kymax*kymax;
+    double gsqzmx = unitk[2]*unitk[2]*kzmax*kzmax;
+    gsqmx = MAX(gsqxmx,gsqymx);
+    gsqmx = MAX(gsqmx,gsqzmx);
+  }
+
+  gsqmx *= 1.00001;
+
+  // if size has grown, reallocate k-dependent and nlocal-dependent arrays
+
+  if (kmax > kmax_old) {
+    deallocate();
+    allocate();
+    group_allocate_flag = 0;
+
+    memory->destroy(ek);
+    memory->destroy(tk);
+    memory->destroy(vc);
+    memory->destroy3d_offset(cs,-kmax_created);
+    memory->destroy3d_offset(sn,-kmax_created);
+    memory->destroy(muk);
+    nmax = atom->nmax;
+    memory->create(ek,nmax,3,"ewald_dipole_spin:ek");
+    memory->create(tk,nmax,3,"ewald_dipole_spin:tk");
+    memory->create(vc,kmax3d,6,"ewald_dipole_spin:tk");
+    memory->create3d_offset(cs,-kmax,kmax,3,nmax,"ewald_dipole_spin:cs");
+    memory->create3d_offset(sn,-kmax,kmax,3,nmax,"ewald_dipole_spin:sn");
+    memory->create(muk,kmax3d,nmax,"ewald_dipole_spin:muk");
+    kmax_created = kmax;
+  }
+
+  // pre-compute EwaldDipoleSpin coefficients
+
+  coeffs();
+}
+
+/* ----------------------------------------------------------------------
+   compute dipole RMS accuracy for a dimension
+------------------------------------------------------------------------- */
+
+//double EwaldDipoleSpin::rms_dipole(int km, double prd, bigint natoms)
+//{
+//  if (natoms == 0) natoms = 1;   // avoid division by zero
+//
+//  // error from eq.(46), Wang et al., JCP 115, 6351 (2001)
+//  
+//  double value = 8*MY_PI*mu2*g_ewald/volume *
+//    sqrt(2*MY_PI*km*km*km/(15.0*natoms)) *
+//    exp(-MY_PI*MY_PI*km*km/(g_ewald*g_ewald*prd*prd));
+//
+//  return value;
+//}
+
+/* ----------------------------------------------------------------------
+   compute the EwaldDipoleSpin long-range force, energy, virial
+------------------------------------------------------------------------- */
+
+void EwaldDipoleSpin::compute(int eflag, int vflag)
+{
+  int i,j,k;
+  const double g3 = g_ewald*g_ewald*g_ewald;
+  double spx, spy, spz;
+
+  // set energy/virial flags
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = evflag_atom = eflag_global = vflag_global =
+         eflag_atom = vflag_atom = 0;
+
+  // if atom count has changed, update qsum and qsqsum
+
+  if (atom->natoms != natoms_original) {
+    //musum_musq();
+    spsum_musq();
+    natoms_original = atom->natoms;
+  }
+
+  // return if there are no charges
+
+  if (musqsum == 0.0) return;
+
+  // extend size of per-atom arrays if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(ek);
+    memory->destroy(tk);
+    memory->destroy(vc);
+    memory->destroy3d_offset(cs,-kmax_created);
+    memory->destroy3d_offset(sn,-kmax_created);
+    memory->destroy(muk);
+    nmax = atom->nmax;
+    memory->create(ek,nmax,3,"ewald_dipole_spin:ek");
+    memory->create(tk,nmax,3,"ewald_dipole_spin:tk");
+    memory->create(vc,kmax3d,6,"ewald_dipole_spin:tk");
+    memory->create3d_offset(cs,-kmax,kmax,3,nmax,"ewald_dipole_spin:cs");
+    memory->create3d_offset(sn,-kmax,kmax,3,nmax,"ewald_dipole_spin:sn");
+    memory->create(muk,kmax3d,nmax,"ewald_dipole_spin:muk");
+    kmax_created = kmax;
+  }
+
+  // partial structure factors on each processor
+  // total structure factor by summing over procs
+
+  eik_dot_r();
+
+  MPI_Allreduce(sfacrl,sfacrl_all,kcount,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(sfacim,sfacim_all,kcount,MPI_DOUBLE,MPI_SUM,world);
+
+  // K-space portion of electric field
+  // double loop over K-vectors and local atoms
+  // perform per-atom calculations if needed
+
+  double **f = atom->f;
+  double **fm_long = atom->fm_long;
+  double **t = atom->torque;
+  //double **mu = atom->mu;
+  double **sp = atom->sp;
+  int nlocal = atom->nlocal;
+
+  int kx,ky,kz;
+  double cypz,sypz,exprl,expim;
+  double partial,partial2,partial_peratom;
+  double vcik[6];
+
+  for (i = 0; i < nlocal; i++) {
+    ek[i][0] = ek[i][1] = ek[i][2] = 0.0;
+    tk[i][0] = tk[i][1] = tk[i][2] = 0.0;
+  }
+
+  for (k = 0; k < kcount; k++) {
+    kx = kxvecs[k];
+    ky = kyvecs[k];
+    kz = kzvecs[k];
+    for (j = 0; j<6; j++) vc[k][j] = 0.0;
+
+    for (i = 0; i < nlocal; i++) {
+
+      vcik[0] = vcik[1] = vcik[2] = 0.0;
+      vcik[3] = vcik[4] = vcik[5] = 0.0;
+
+      // calculating  re and im of exp(i*k*ri)
+
+      cypz = cs[ky][1][i]*cs[kz][2][i] - sn[ky][1][i]*sn[kz][2][i];
+      sypz = sn[ky][1][i]*cs[kz][2][i] + cs[ky][1][i]*sn[kz][2][i];
+      exprl = cs[kx][0][i]*cypz - sn[kx][0][i]*sypz;
+      expim = sn[kx][0][i]*cypz + cs[kx][0][i]*sypz;
+
+      // taking im of struct_fact x exp(i*k*ri) (for force calc.)
+
+      partial = (muk[k][i])*(expim*sfacrl_all[k] + exprl*sfacim_all[k]);
+      ek[i][0] += partial*eg[k][0];
+      ek[i][1] += partial*eg[k][1];
+      ek[i][2] += partial*eg[k][2];
+
+      // compute field for torque calculation
+
+      partial2 = exprl*sfacrl_all[k] - expim*sfacim_all[k];
+      tk[i][0] += partial2*eg[k][0];
+      tk[i][1] += partial2*eg[k][1];
+      tk[i][2] += partial2*eg[k][2];
+
+      // total and per-atom virial correction
+      
+      spx = sp[i][0]*sp[i][3];
+      spy = sp[i][1]*sp[i][3];
+      spz = sp[i][2]*sp[i][3];
+
+      vc[k][0] += vcik[0] = partial2 * spx * kx;
+      vc[k][1] += vcik[1] = partial2 * spy * ky;
+      vc[k][2] += vcik[2] = partial2 * spz * kz;
+      vc[k][3] += vcik[3] = partial2 * spx * ky;
+      vc[k][4] += vcik[4] = partial2 * spx * kz;
+      vc[k][5] += vcik[5] = partial2 * spy * kz;
+      
+      // taking re-part of struct_fact x exp(i*k*ri) 
+      // (for per-atom energy and virial calc.)
+
+      if (evflag_atom) {
+        partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];
+        if (eflag_atom) eatom[i] += muk[k][i]*ug[k]*partial_peratom;
+        if (vflag_atom)
+          for (j = 0; j < 6; j++)
+	    vatom[i][j] += ug[k] * (vg[k][j]*partial_peratom - vcik[j]);
+      }
+    }
+  }
+
+  // force and mag. precession vectors calculation
+  
+  const double spscale = mub2mu0 * scale;
+  const double spscale2 = mub2mu0hbinv * scale;
+  //const double muscale = qqrd2e * scale;
+
+  for (i = 0; i < nlocal; i++) {
+    f[i][0] += spscale * ek[i][0];
+    f[i][1] += spscale * ek[i][1];
+    if (slabflag != 2) f[i][2] += spscale * ek[i][2];
+    fm_long[i][0] += spscale2 * tk[i][0];
+    fm_long[i][1] += spscale2 * tk[i][1];
+    if (slabflag != 2) fm_long[i][2] += spscale2 * tk[i][3];
+  }
+
+  // sum global energy across Kspace vevs and add in volume-dependent term
+  // taking the re-part of struct_fact_i x struct_fact_j
+  // substracting self energy and scaling
+
+  if (eflag_global) {
+    for (k = 0; k < kcount; k++) {
+      energy += ug[k] * (sfacrl_all[k]*sfacrl_all[k] +
+                         sfacim_all[k]*sfacim_all[k]);
+    }
+    energy -= musqsum*2.0*g3/3.0/MY_PIS;
+    energy *= spscale;
+  }
+
+  // global virial
+
+  if (vflag_global) {
+    double uk, vk;
+    for (k = 0; k < kcount; k++) {
+      uk = ug[k] * (sfacrl_all[k]*sfacrl_all[k] + sfacim_all[k]*sfacim_all[k]);
+      for (j = 0; j < 6; j++) virial[j] += uk*vg[k][j] + ug[k]*vc[k][j];
+    }
+    for (j = 0; j < 6; j++) virial[j] *= spscale;
+  }
+
+  // per-atom energy/virial
+  // energy includes self-energy correction
+
+  if (evflag_atom) {
+    if (eflag_atom) {
+      for (i = 0; i < nlocal; i++) {
+	spx = sp[i][0]*sp[i][3];
+	spy = sp[i][1]*sp[i][3];
+	spz = sp[i][2]*sp[i][3];
+        eatom[i] -= (spx*spx + spy*spy + spz*spz)
+	  *2.0*g3/3.0/MY_PIS;
+        eatom[i] *= spscale;
+      }
+    }
+
+    if (vflag_atom)
+      for (i = 0; i < nlocal; i++)
+        for (j = 0; j < 6; j++) vatom[i][j] *= spscale;
+  }
+
+  // 2d slab correction
+
+  if (slabflag == 1) slabcorr();
+}
+
+/* ----------------------------------------------------------------------
+   compute the 
+------------------------------------------------------------------------- */
+
+void EwaldDipoleSpin::eik_dot_r()
+{
+  int i,k,l,m,n,ic;
+  double cstr1,sstr1,cstr2,sstr2,cstr3,sstr3,cstr4,sstr4;
+  double sqk,clpm,slpm;
+  //double mux, muy, muz;
+  double spx, spy, spz, spi;
+
+  double **x = atom->x;
+  //double **mu = atom->mu;
+  double **sp = atom->sp;
+  int nlocal = atom->nlocal;
+
+  n = 0;
+  spi = spx = spy = spz = 0.0;
+
+  // loop on different k-directions
+  // loop on n kpoints and nlocal atoms
+  // store (n x nlocal) tab. of values of (mu_i dot k)
+  // store n values of sum_j[ (mu_j dot k) exp(-k dot r_j) ]
+
+  // (k,0,0), (0,l,0), (0,0,m)
+  
+  // loop 1: k=1, l=1, m=1
+  // define first val. of cos and sin
+
+  for (ic = 0; ic < 3; ic++) {
+    sqk = unitk[ic]*unitk[ic];
+    if (sqk <= gsqmx) {
+      cstr1 = 0.0;
+      sstr1 = 0.0;
+      for (i = 0; i < nlocal; i++) {
+        cs[0][ic][i] = 1.0;
+        sn[0][ic][i] = 0.0;
+        cs[1][ic][i] = cos(unitk[ic]*x[i][ic]);
+        sn[1][ic][i] = sin(unitk[ic]*x[i][ic]);
+        cs[-1][ic][i] = cs[1][ic][i];
+        sn[-1][ic][i] = -sn[1][ic][i];
+	spi = sp[i][ic]*sp[i][3];
+        //muk[n][i] = (mu[i][ic]*unitk[ic]);
+        muk[n][i] = (spi*unitk[ic]);
+        cstr1 += muk[n][i]*cs[1][ic][i];
+        sstr1 += muk[n][i]*sn[1][ic][i];
+      }
+      sfacrl[n] = cstr1;
+      sfacim[n++] = sstr1;
+    }
+  }
+
+  // loop 2: k>1, l>1, m>1
+
+  for (m = 2; m <= kmax; m++) {
+    for (ic = 0; ic < 3; ic++) {
+      sqk = m*unitk[ic] * m*unitk[ic];
+      if (sqk <= gsqmx) {
+        cstr1 = 0.0;
+        sstr1 = 0.0;
+        for (i = 0; i < nlocal; i++) {
+          cs[m][ic][i] = cs[m-1][ic][i]*cs[1][ic][i] -
+            sn[m-1][ic][i]*sn[1][ic][i];
+          sn[m][ic][i] = sn[m-1][ic][i]*cs[1][ic][i] +
+            cs[m-1][ic][i]*sn[1][ic][i];
+          cs[-m][ic][i] = cs[m][ic][i];
+          sn[-m][ic][i] = -sn[m][ic][i];
+	  spi = sp[i][ic]*sp[i][3];
+	  muk[n][i] = (spi*m*unitk[ic]);
+	  //muk[n][i] = (mu[i][ic]*m*unitk[ic]);
+          cstr1 += muk[n][i]*cs[m][ic][i];
+          sstr1 += muk[n][i]*sn[m][ic][i];
+        }
+        sfacrl[n] = cstr1;
+        sfacim[n++] = sstr1;
+      }
+    }
+  }
+
+  // 1 = (k,l,0), 2 = (k,-l,0)
+
+  for (k = 1; k <= kxmax; k++) {
+    for (l = 1; l <= kymax; l++) {
+      sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]);
+      if (sqk <= gsqmx) {
+        cstr1 = 0.0;
+        sstr1 = 0.0;
+        cstr2 = 0.0;
+        sstr2 = 0.0;
+        for (i = 0; i < nlocal; i++) {
+	  spx = sp[i][0]*sp[i][3];
+	  spy = sp[i][1]*sp[i][3];
+	  //mux = mu[i][0];
+	  //muy = mu[i][1];
+
+	  // dir 1: (k,l,0)
+	  muk[n][i] = (spx*k*unitk[0] + spy*l*unitk[1]);
+          cstr1 += muk[n][i]*(cs[k][0][i]*cs[l][1][i]-sn[k][0][i]*sn[l][1][i]);
+          sstr1 += muk[n][i]*(sn[k][0][i]*cs[l][1][i]+cs[k][0][i]*sn[l][1][i]);
+	  
+	  // dir 2: (k,-l,0)
+	  muk[n+1][i] = (spx*k*unitk[0] - spy*l*unitk[1]);
+          cstr2 += muk[n+1][i]*(cs[k][0][i]*cs[l][1][i]+sn[k][0][i]*sn[l][1][i]);
+          sstr2 += muk[n+1][i]*(sn[k][0][i]*cs[l][1][i]-cs[k][0][i]*sn[l][1][i]);
+	}
+        sfacrl[n] = cstr1;
+        sfacim[n++] = sstr1;
+        sfacrl[n] = cstr2;
+        sfacim[n++] = sstr2;
+      }
+    }
+  }
+
+  // 1 = (0,l,m), 2 = (0,l,-m)
+
+  for (l = 1; l <= kymax; l++) {
+    for (m = 1; m <= kzmax; m++) {
+      sqk = (l*unitk[1] * l*unitk[1]) + (m*unitk[2] * m*unitk[2]);
+      if (sqk <= gsqmx) {
+        cstr1 = 0.0;
+        sstr1 = 0.0;
+        cstr2 = 0.0;
+        sstr2 = 0.0;
+        for (i = 0; i < nlocal; i++) {
+	  spy = sp[i][1]*sp[i][3];
+	  spz = sp[i][2]*sp[i][3];
+	  //muy = mu[i][1];
+	  //muz = mu[i][2];
+
+	  // dir 1: (0,l,m)
+      	  muk[n][i] = (spy*l*unitk[1] + spz*m*unitk[2]); 
+          cstr1 += muk[n][i]*(cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]);
+          sstr1 += muk[n][i]*(sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]);
+	  
+	  // dir 2: (0,l,-m)
+	  muk[n+1][i] = (spy*l*unitk[1] - spz*m*unitk[2]); 
+          cstr2 += muk[n+1][i]*(cs[l][1][i]*cs[m][2][i]+sn[l][1][i]*sn[m][2][i]);
+          sstr2 += muk[n+1][i]*(sn[l][1][i]*cs[m][2][i]-cs[l][1][i]*sn[m][2][i]);
+        }
+        sfacrl[n] = cstr1;
+        sfacim[n++] = sstr1;
+        sfacrl[n] = cstr2;
+        sfacim[n++] = sstr2;
+      }
+    }
+  }
+
+  // 1 = (k,0,m), 2 = (k,0,-m)
+
+  for (k = 1; k <= kxmax; k++) {
+    for (m = 1; m <= kzmax; m++) {
+      sqk = (k*unitk[0] * k*unitk[0]) + (m*unitk[2] * m*unitk[2]);
+      if (sqk <= gsqmx) {
+        cstr1 = 0.0;
+        sstr1 = 0.0;
+        cstr2 = 0.0;
+        sstr2 = 0.0;
+        for (i = 0; i < nlocal; i++) {
+      	  //mux = mu[i][0];
+	  //muz = mu[i][2];
+      	  spx = sp[i][0]*sp[i][3];
+	  spz = sp[i][2]*sp[i][3];
+
+	  // dir 1: (k,0,m)
+	  muk[n][i] = (spx*k*unitk[0] + spz*m*unitk[2]); 
+          cstr1 += muk[n][i]*(cs[k][0][i]*cs[m][2][i]-sn[k][0][i]*sn[m][2][i]);
+          sstr1 += muk[n][i]*(sn[k][0][i]*cs[m][2][i]+cs[k][0][i]*sn[m][2][i]);
+	  
+	  // dir 2: (k,0,-m)
+	  muk[n+1][i] = (spx*k*unitk[0] - spz*m*unitk[2]); 
+          cstr2 += muk[n+1][i]*(cs[k][0][i]*cs[m][2][i]+sn[k][0][i]*sn[m][2][i]);
+          sstr2 += muk[n+1][i]*(sn[k][0][i]*cs[m][2][i]-cs[k][0][i]*sn[m][2][i]);
+        }
+        sfacrl[n] = cstr1;
+        sfacim[n++] = sstr1;
+        sfacrl[n] = cstr2;
+        sfacim[n++] = sstr2;
+      }
+    }
+  }
+
+  // 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m)
+
+  for (k = 1; k <= kxmax; k++) {
+    for (l = 1; l <= kymax; l++) {
+      for (m = 1; m <= kzmax; m++) {
+        sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]) +
+          (m*unitk[2] * m*unitk[2]);
+        if (sqk <= gsqmx) {
+          cstr1 = 0.0;
+          sstr1 = 0.0;
+          cstr2 = 0.0;
+          sstr2 = 0.0;
+          cstr3 = 0.0;
+          sstr3 = 0.0;
+          cstr4 = 0.0;
+          sstr4 = 0.0;
+          for (i = 0; i < nlocal; i++) {
+      	    //mux = mu[i][0];
+	    //muy = mu[i][1];
+	    //muz = mu[i][2];
+      	    spx = sp[i][0]*sp[i][3];
+	    spy = sp[i][1]*sp[i][3];
+	    spz = sp[i][2]*sp[i][3];
+
+	    // dir 1: (k,l,m)
+	    muk[n][i] = (spx*k*unitk[0] + spy*l*unitk[1] + spz*m*unitk[2]); 
+            clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i];
+            slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i];
+            cstr1 += muk[n][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr1 += muk[n][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+
+	    // dir 2: (k,-l,m)
+	    muk[n+1][i] = (spx*k*unitk[0] - spy*l*unitk[1] + spz*m*unitk[2]); 
+            clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i];
+            slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i];
+            cstr2 += muk[n+1][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr2 += muk[n+1][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+
+	    // dir 3: (k,l,-m)
+	    muk[n+2][i] = (spx*k*unitk[0] + spy*l*unitk[1] - spz*m*unitk[2]); 
+            clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i];
+            slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i];
+            cstr3 += muk[n+2][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr3 += muk[n+2][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+
+	    // dir 4: (k,-l,-m)
+	    muk[n+3][i] = (spx*k*unitk[0] - spy*l*unitk[1] - spz*m*unitk[2]); 
+            clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i];
+            slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i];
+            cstr4 += muk[n+3][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr4 += muk[n+3][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+          }
+          sfacrl[n] = cstr1;
+          sfacim[n++] = sstr1;
+          sfacrl[n] = cstr2;
+          sfacim[n++] = sstr2;
+          sfacrl[n] = cstr3;
+          sfacim[n++] = sstr3;
+          sfacrl[n] = cstr4;
+          sfacim[n++] = sstr4;
+        }
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   Slab-geometry correction term to dampen inter-slab interactions between
+   periodically repeating slabs.  Yields good approximation to 2D EwaldDipoleSpin if
+   adequate empty space is left between repeating slabs (J. Chem. Phys.
+   111, 3155).  Slabs defined here to be parallel to the xy plane. Also
+   extended to non-neutral systems (J. Chem. Phys. 131, 094107).
+------------------------------------------------------------------------- */
+
+void EwaldDipoleSpin::slabcorr()
+{
+  // compute local contribution to global dipole/spin moment
+
+  double **x = atom->x;
+  double zprd = domain->zprd;
+  int nlocal = atom->nlocal;
+
+  double spin = 0.0;
+  double **sp = atom->sp;
+  double spx,spy,spz;
+  for (int i = 0; i < nlocal; i++) { 
+    spz = sp[i][2]*sp[i][3];
+    spin += spz;
+  }
+
+  // sum local contributions to get global spin moment
+
+  double spin_all;
+  MPI_Allreduce(&spin,&spin_all,1,MPI_DOUBLE,MPI_SUM,world);
+
+  // need to make non-neutral systems and/or
+  //  per-atom energy translationally invariant
+
+  if (eflag_atom || fabs(qsum) > SMALL) {
+
+    error->all(FLERR,"Cannot (yet) use kspace slab correction with "
+      "long-range spins and non-neutral systems or per-atom energy");
+  }
+
+  // compute corrections
+
+  const double e_slabcorr = MY_2PI*(spin_all*spin_all/12.0)/volume;
+  const double spscale = mub2mu0 * scale;
+
+  if (eflag_global) energy += spscale * e_slabcorr;
+
+  // per-atom energy
+
+  if (eflag_atom) {
+    double efact = spscale * MY_2PI/volume/12.0;
+    for (int i = 0; i < nlocal; i++) {
+      spz = sp[i][2]*sp[i][3];
+      eatom[i] += efact * spz * spin_all;
+    }
+  }
+
+  // add on mag. force corrections
+
+  double ffact = spscale * (-4.0*MY_PI/volume);
+  double **fm_long = atom->fm_long;
+  for (int i = 0; i < nlocal; i++) {
+    fm_long[i][2] += ffact * spin_all;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute musum,musqsum,mu2 for magnetic spins
+   called initially, when particle count changes, when spins are changed
+------------------------------------------------------------------------- */
+
+void EwaldDipoleSpin::spsum_musq()
+{
+  const int nlocal = atom->nlocal;
+
+  musum = musqsum = mu2 = 0.0;
+  if (atom->sp_flag) {
+    double** sp = atom->sp;
+    double spx,spy,spz;
+    double musum_local(0.0), musqsum_local(0.0);
+
+    for (int i = 0; i < nlocal; i++) {
+      spx = sp[i][0]*sp[i][3];
+      spy = sp[i][1]*sp[i][3];
+      spz = sp[i][2]*sp[i][3];
+      musum_local += spx + spy + spz;
+      musqsum_local += spx*spx + spy*spy + spz*spz;
+    }
+
+    MPI_Allreduce(&musum_local,&musum,1,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&musqsum_local,&musqsum,1,MPI_DOUBLE,MPI_SUM,world);
+
+    mu2 = musqsum * mub2mu0;
+  }
+
+  if (mu2 == 0 && comm->me == 0)
+    error->all(FLERR,"Using kspace solver EwaldDipoleSpin on system with no spins");
+}
diff --git a/src/KSPACE/ewald_dipole_spin.h b/src/KSPACE/ewald_dipole_spin.h
new file mode 100644
index 0000000000..92122525a8
--- /dev/null
+++ b/src/KSPACE/ewald_dipole_spin.h
@@ -0,0 +1,102 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef KSPACE_CLASS
+
+KSpaceStyle(ewald/dipole/spin,EwaldDipoleSpin)
+
+#else
+
+#ifndef LMP_EWALD_DIPOLE_SPIN_H
+#define LMP_EWALD_DIPOLE_SPIN_H
+
+#include "ewald_dipole.h"
+
+namespace LAMMPS_NS {
+
+class EwaldDipoleSpin : public EwaldDipole {
+ public:
+  EwaldDipoleSpin(class LAMMPS *, int, char **);
+  virtual ~EwaldDipoleSpin();
+  void init();
+  void setup();
+  void compute(int, int);
+
+ protected:
+  double hbar;                  // reduced Planck's constant      
+  double mub;                   // Bohr's magneton                
+  double mu_0;                  // vacuum permeability
+  double mub2mu0;               // prefactor for mech force
+  double mub2mu0hbinv;          // prefactor for mag force
+
+  void spsum_musq(); 
+  virtual void eik_dot_r();
+  void slabcorr();
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use EwaldDipoleSpin with 2d simulation
+
+The kspace style ewald cannot be used in 2d simulations.  You can use
+2d EwaldDipoleSpin in a 3d simulation; see the kspace_modify command.
+
+E: Kspace style requires atom attribute q
+
+The atom style defined does not have these attributes.
+
+E: Cannot use nonperiodic boundaries with EwaldDipoleSpin
+
+For kspace style ewald, all 3 dimensions must have periodic boundaries
+unless you use the kspace_modify command to define a 2d slab with a
+non-periodic z dimension.
+
+E: Incorrect boundaries with slab EwaldDipoleSpin
+
+Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with EwaldDipoleSpin.
+
+E: Cannot (yet) use EwaldDipoleSpin with triclinic box and slab correction
+
+This feature is not yet supported.
+
+E: KSpace style is incompatible with Pair style
+
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
+
+E: KSpace accuracy must be > 0
+
+The kspace accuracy designated in the input must be greater than zero.
+
+E: Must use 'kspace_modify gewald' for uncharged system
+
+UNDOCUMENTED
+
+E: Cannot (yet) use K-space slab correction with compute group/group for triclinic systems
+
+This option is not yet supported.
+
+*/

From 6b4303c405b9fa0f39eb69fcd8a1b53e66936618 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 24 Sep 2018 16:40:59 -0600
Subject: [PATCH 013/760] Commit2 JT 092418 - initialized g_ewald before Newton
 solver - mu2 is now adim in ewald_dipole_spin

---
 examples/SPIN/pppm_spin/in.dipole.pppm_dipole |  2 +-
 examples/SPIN/pppm_spin/in.spin.ewald_spin    |  4 ++--
 src/KSPACE/ewald_dipole.cpp                   |  9 +++++++++
 src/KSPACE/ewald_dipole_spin.cpp              | 12 +++++++++++-
 4 files changed, 23 insertions(+), 4 deletions(-)

diff --git a/examples/SPIN/pppm_spin/in.dipole.pppm_dipole b/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
index c2c49e3caf..86ac5198b0 100644
--- a/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
+++ b/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
@@ -28,7 +28,7 @@ pair_coeff      * * 0.0 0.0
 #kspace_style    pppm/disp 1.0e-4
 #kspace_style    pppm/dipole 1.0e-4
 kspace_style    ewald/dipole 1.0e-4
-kspace_modify   gewald 0.1
+#kspace_modify   gewald 0.1
 
 neighbor	0.3 bin
 neigh_modify	every 2 delay 4 check yes
diff --git a/examples/SPIN/pppm_spin/in.spin.ewald_spin b/examples/SPIN/pppm_spin/in.spin.ewald_spin
index d9ca46b27a..f2192676c7 100644
--- a/examples/SPIN/pppm_spin/in.spin.ewald_spin
+++ b/examples/SPIN/pppm_spin/in.spin.ewald_spin
@@ -36,8 +36,8 @@ neigh_modify 	every 10 check yes delay 20
 
 #kspace_style pppm/dipole/spin 1.0e-4
 #kspace_style ewald/dipole/spin 1.0e-4
-kspace_style ewald/dipole/spin 1.0e-2
-kspace_modify mesh 32 32 32
+kspace_style ewald/dipole/spin 1.0e-4
+#kspace_modify mesh 32 32 32
 
 #fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index 42d850dcc2..c3a3818013 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -163,6 +163,15 @@ void EwaldDipole::init()
   if (!gewaldflag) {
     if (accuracy <= 0.0)
       error->all(FLERR,"KSpace accuracy must be > 0");
+    
+    // initial guess with old method
+    
+    g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*mu2);
+    if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
+    else g_ewald = sqrt(-log(g_ewald)) / cutoff;
+    
+    // try Newton solver
+
     double g_ewald_new =
       NewtonSolve(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2);
     if (g_ewald_new > 0.0) g_ewald = g_ewald_new;
diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp
index 5522b18e03..43b9b32c76 100644
--- a/src/KSPACE/ewald_dipole_spin.cpp
+++ b/src/KSPACE/ewald_dipole_spin.cpp
@@ -164,6 +164,15 @@ void EwaldDipoleSpin::init()
   if (!gewaldflag) {
     if (accuracy <= 0.0)
       error->all(FLERR,"KSpace accuracy must be > 0");
+    
+    // initial guess with old method
+    
+    g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*mu2);
+    if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
+    else g_ewald = sqrt(-log(g_ewald)) / cutoff;
+    
+    // try Newton solver
+
     double g_ewald_new =
       NewtonSolve(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2);
     if (g_ewald_new > 0.0) g_ewald = g_ewald_new;
@@ -887,7 +896,8 @@ void EwaldDipoleSpin::spsum_musq()
     MPI_Allreduce(&musum_local,&musum,1,MPI_DOUBLE,MPI_SUM,world);
     MPI_Allreduce(&musqsum_local,&musqsum,1,MPI_DOUBLE,MPI_SUM,world);
 
-    mu2 = musqsum * mub2mu0;
+    //mu2 = musqsum * mub2mu0;
+    mu2 = musqsum;
   }
 
   if (mu2 == 0 && comm->me == 0)

From 19aaf294e560e1a0b70699428736e0ef3f003fab Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Thu, 27 Sep 2018 10:46:52 -0600
Subject: [PATCH 014/760] Commit JT 092718 - renamed pair/spin/long functions -
 started to work on debugging ewald_dipole (force errors)

---
 examples/SPIN/pppm_spin/in.spin.ewald_spin    |  27 ++--
 examples/SPIN/pppm_spin/in.spin.pppm_spin     |  17 ++-
 .../SPIN/pppm_spin/in.spin.spin_dipolar_cut   |  18 +--
 src/KSPACE/ewald_dipole.cpp                   |  18 ++-
 src/KSPACE/ewald_dipole_spin.cpp              |  16 ++-
 src/KSPACE/pppm_dipole_spin.cpp               |  13 +-
 src/SPIN/pair_spin_dipolar_cut.cpp            |  30 +++--
 ...in_long.cpp => pair_spin_dipolar_long.cpp} |  57 ++++-----
 ...r_spin_long.h => pair_spin_dipolar_long.h} |  12 +-
 ...p.cpp => pair_spin_dipolar_long_qsymp.cpp} | 119 +++++-------------
 ...qsymp.h => pair_spin_dipolar_long_qsymp.h} |  12 +-
 11 files changed, 153 insertions(+), 186 deletions(-)
 rename src/SPIN/{pair_spin_long.cpp => pair_spin_dipolar_long.cpp} (91%)
 rename src/SPIN/{pair_spin_long.h => pair_spin_dipolar_long.h} (90%)
 rename src/SPIN/{pair_spin_long_qsymp.cpp => pair_spin_dipolar_long_qsymp.cpp} (82%)
 rename src/SPIN/{pair_spin_long_qsymp.h => pair_spin_dipolar_long_qsymp.h} (89%)

diff --git a/examples/SPIN/pppm_spin/in.spin.ewald_spin b/examples/SPIN/pppm_spin/in.spin.ewald_spin
index f2192676c7..c0ce74dd77 100644
--- a/examples/SPIN/pppm_spin/in.spin.ewald_spin
+++ b/examples/SPIN/pppm_spin/in.spin.ewald_spin
@@ -19,30 +19,30 @@ create_atoms 	1 box
 
 mass		1 58.93
 
-#set 		group all spin/random 31 1.72
-set 		group all spin 1.72 0.0 0.0 1.0 
-velocity 	all create 100 4928459 rot yes dist gaussian
+set 		group all spin/random 31 1.72
+#set 		group all spin 1.72 0.0 0.0 1.0 
+#velocity 	all create 100 4928459 rot yes dist gaussian
 
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long 8.0
+#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long 8.0
 #pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long/qsymp 8.0
 #pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
-pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+#pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
+#pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
 #pair_coeff 	* * spin/long/qsymp long 8.0
-pair_coeff 	* * spin/long long 8.0
+pair_style	spin/dipolar/long 8.0
+pair_coeff 	* * long 8.0
 
 neighbor 	0.1 bin
 neigh_modify 	every 10 check yes delay 20
 
-#kspace_style pppm/dipole/spin 1.0e-4
-#kspace_style ewald/dipole/spin 1.0e-4
-kspace_style ewald/dipole/spin 1.0e-4
-#kspace_modify mesh 32 32 32
+kspace_style 	ewald/dipole/spin 1.0e-4
+#kspace_modify 	mesh 32 32 32
 
 #fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
 fix 		2 all langevin/spin 0.0 0.0 21
-fix 		3 all nve/spin lattice yes
+#fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice no
 
 timestep	0.0001
 
@@ -57,7 +57,8 @@ variable 	magnorm   equal c_out_mag[4]
 variable 	emag      equal c_out_mag[5]
 variable 	tmag      equal c_out_mag[6]
 
-thermo_style    custom step time v_magnorm v_emag temp etotal
+thermo_style    custom step time v_magnorm v_tmag temp v_emag ke pe etotal
+#thermo_style    custom step time v_magnorm v_emag temp etotal
 thermo          10
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
diff --git a/examples/SPIN/pppm_spin/in.spin.pppm_spin b/examples/SPIN/pppm_spin/in.spin.pppm_spin
index 9e57797f55..6762fe6fab 100644
--- a/examples/SPIN/pppm_spin/in.spin.pppm_spin
+++ b/examples/SPIN/pppm_spin/in.spin.pppm_spin
@@ -23,19 +23,18 @@ mass		1 58.93
 set 		group all spin 1.72 0.0 0.0 1.0 
 velocity 	all create 100 4928459 rot yes dist gaussian
 
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long 8.0
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long/qsymp 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long 8.0
+#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long/qsymp 8.0
 pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
 pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
-pair_coeff 	* * spin/long/qsymp long 8.0
-#pair_coeff 	* * spin/long long 8.0
+#pair_coeff 	* * spin/dipolar/long/qsymp long 8.0
+pair_coeff 	* * spin/dipolar/long long 8.0
 
 neighbor 	0.1 bin
 neigh_modify 	every 10 check yes delay 20
 
-kspace_style pppm/dipole/spin 1.0e-4
-kspace_modify mesh 32 32 32
+kspace_style 	pppm/dipole/spin 1.0e-4
+#kspace_modify 	mesh 32 32 32
 
 #fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
@@ -61,5 +60,5 @@ thermo          10
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
-#run 		20000
-run 		1
+run 		20000
+#run 		1
diff --git a/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut b/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut
index 838181e6d8..b265c4413e 100644
--- a/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut
+++ b/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut
@@ -19,16 +19,17 @@ create_atoms 	1 box
 
 mass		1 58.93
 
-#set 		group all spin/random 31 1.72
-set 		group all spin 1.72 0.0 0.0 1.0 
-velocity 	all create 100 4928459 rot yes dist gaussian
+set 		group all spin/random 31 1.72
+#set 		group all spin 1.72 0.0 0.0 1.0 
+#velocity 	all create 100 4928459 rot yes dist gaussian
 
 #pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long 8.0
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/cut 8.0
+#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/cut 8.0
+pair_style 	spin/dipolar/cut 8.0
 #pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
-pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
-pair_coeff 	* * spin/dipolar/cut long 8.0
+#pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
+#pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+pair_coeff 	* * long 8.0
 #pair_coeff 	* * spin/long long 8.0
 
 neighbor 	0.1 bin
@@ -37,7 +38,8 @@ neigh_modify 	every 10 check yes delay 20
 #fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
 fix 		2 all langevin/spin 0.0 0.0 21
-fix 		3 all nve/spin lattice yes
+#fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice no
 
 timestep	0.0001
 
diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index c3a3818013..ea05889f52 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -449,12 +449,19 @@ void EwaldDipole::compute(int eflag, int vflag)
       exprl = cs[kx][0][i]*cypz - sn[kx][0][i]*sypz;
       expim = sn[kx][0][i]*cypz + cs[kx][0][i]*sypz;
 
+      // mu dot k product
+
+      //muik = mu[i][0]*kx + mu[i][1]*ky + mu[i][2]*kz;
+
+
       // taking im of struct_fact x exp(i*k*ri) (for force calc.)
 
       partial = (muk[k][i])*(expim*sfacrl_all[k] + exprl*sfacim_all[k]);
-      ek[i][0] += partial*eg[k][0];
-      ek[i][1] += partial*eg[k][1];
-      ek[i][2] += partial*eg[k][2];
+      //partial = (muk[k][i])*(expim*sfacrl_all[k] - exprl*sfacim_all[k]);
+      //partial = muik * (expim*sfacrl_all[k] + exprl*sfacim_all[k]);
+      ek[i][0] += partial * eg[k][0];
+      ek[i][1] += partial * eg[k][1];
+      ek[i][2] += partial * eg[k][2];
 
       // compute field for torque calculation
 
@@ -493,6 +500,9 @@ void EwaldDipole::compute(int eflag, int vflag)
     f[i][0] += muscale * ek[i][0];
     f[i][1] += muscale * ek[i][1];
     if (slabflag != 2) f[i][2] += muscale * ek[i][2];
+    //f[i][0] -= muscale * ek[i][0];
+    //f[i][1] -= muscale * ek[i][1];
+    //if (slabflag != 2) f[i][2] -= muscale * ek[i][2];
     t[i][0] += -mu[i][1]*tk[i][2] + mu[i][2]*tk[i][1];
     t[i][1] += -mu[i][2]*tk[i][0] + mu[i][0]*tk[i][2];
     if (slabflag != 2) t[i][2] += -mu[i][0]*tk[i][1] + mu[i][1]*tk[i][0];
@@ -545,7 +555,7 @@ void EwaldDipole::compute(int eflag, int vflag)
 }
 
 /* ----------------------------------------------------------------------
-   compute the 
+   compute the struc. factors and mu dot k products
 ------------------------------------------------------------------------- */
 
 void EwaldDipole::eik_dot_r()
diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp
index 43b9b32c76..9a61d9cbe1 100644
--- a/src/KSPACE/ewald_dipole_spin.cpp
+++ b/src/KSPACE/ewald_dipole_spin.cpp
@@ -50,11 +50,11 @@ EwaldDipoleSpin::EwaldDipoleSpin(LAMMPS *lmp, int narg, char **arg) :
   dipoleflag = 0;
   spinflag = 1;
   
-  hbar = force->hplanck/MY_2PI;         // eV/(rad.THz)
-  mub = 5.78901e-5;                     // in eV/T
-  mu_0 = 1.2566370614e-6;               // in T.m/A
-  mub2mu0 = mub * mub * mu_0;           // in eV
-  mub2mu0hbinv = mub2mu0 / hbar;        // in rad.THz
+  hbar = force->hplanck/MY_2PI;         	// eV/(rad.THz)
+  mub = 5.78901e-5;                     	// in eV/T
+  mu_0 = 1.2566370614e-6;               	// in T.m/A
+  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
+  mub2mu0hbinv = mub2mu0 / hbar;        	// in rad.THz
 }
 
 /* ----------------------------------------------------------------------
@@ -500,6 +500,9 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
   const double spscale2 = mub2mu0hbinv * scale;
   //const double muscale = qqrd2e * scale;
 
+  printf("test ek: %g %g %g \n",ek[0][0],ek[0][1],ek[0][2]);
+  printf("test tk: %g %g %g \n",tk[0][0],tk[0][1],tk[0][2]);
+
   for (i = 0; i < nlocal; i++) {
     f[i][0] += spscale * ek[i][0];
     f[i][1] += spscale * ek[i][1];
@@ -509,6 +512,9 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
     if (slabflag != 2) fm_long[i][2] += spscale2 * tk[i][3];
   }
 
+  printf("test f_l: %g %g %g \n",f[0][0],f[0][1],f[0][2]);
+  printf("test fm_l: %g %g %g \n",fm_long[0][0],fm_long[0][1],fm_long[0][2]);
+  
   // sum global energy across Kspace vevs and add in volume-dependent term
   // taking the re-part of struct_fact_i x struct_fact_j
   // substracting self energy and scaling
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index aa85c5d289..e66ab4903e 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -69,11 +69,11 @@ PPPMDipoleSpin::PPPMDipoleSpin(LAMMPS *lmp, int narg, char **arg) :
   dipoleflag = 0;
   spinflag = 1;
   
-  hbar = force->hplanck/MY_2PI;         // eV/(rad.THz)
-  mub = 5.78901e-5;                     // in eV/T
-  mu_0 = 1.2566370614e-6;               // in T.m/A
-  mub2mu0 = mub * mub * mu_0;           // in eV
-  mub2mu0hbinv = mub2mu0 / hbar;        // in rad.THz
+  hbar = force->hplanck/MY_2PI;         	// eV/(rad.THz)
+  mub = 5.78901e-5;                     	// in eV/T
+  mu_0 = 1.2566370614e-6;               	// in T.m/A
+  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
+  mub2mu0hbinv = mub2mu0 / hbar;        	// in rad.THz
 }
 
 /* ----------------------------------------------------------------------
@@ -746,7 +746,8 @@ void PPPMDipoleSpin::spsum_spsq()
     MPI_Allreduce(&spsum_local,&musum,1,MPI_DOUBLE,MPI_SUM,world);
     MPI_Allreduce(&spsqsum_local,&musqsum,1,MPI_DOUBLE,MPI_SUM,world);
 
-    mu2 = musqsum * mub2mu0;
+    //mu2 = musqsum * mub2mu0;
+    mu2 = musqsum;
   }
 
   if (mu2 == 0 && comm->me == 0)
diff --git a/src/SPIN/pair_spin_dipolar_cut.cpp b/src/SPIN/pair_spin_dipolar_cut.cpp
index f686d12926..b2c0a1ab11 100644
--- a/src/SPIN/pair_spin_dipolar_cut.cpp
+++ b/src/SPIN/pair_spin_dipolar_cut.cpp
@@ -13,7 +13,7 @@
 
 /* ------------------------------------------------------------------------
    Contributing authors: Julien Tranchida (SNL)
-                         Aidan Thompson (SNL)
+                         Stan Moore (SNL)
 
    Please cite the related publication:
    Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
@@ -64,11 +64,13 @@ lockfixnvespin(NULL)
   no_virial_fdotr_compute = 1;
   lattice_flag = 0;
 
-  hbar = force->hplanck/MY_2PI;		// eV/(rad.THz)
-  mub = 5.78901e-5;                	// in eV/T
-  mu_0 = 1.2566370614e-6;		// in T.m/A
-  mub2mu0 = mub * mub * mu_0;		// in eV
-  mub2mu0hbinv = mub2mu0 / hbar;	// in rad.THz
+  hbar = force->hplanck/MY_2PI;			// eV/(rad.THz)
+  mub = 5.78901e-5;                		// in eV/T
+  mu_0 = 1.2566370614e-6;			// in T.m/A
+  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
+  mub2mu0hbinv = mub2mu0 / hbar;		// in rad.THz
+
+  //printf("hbar: %g, mub2mu0hbinv: %g \n",hbar,mub2mu0hbinv);
 
 }
 
@@ -391,7 +393,9 @@ void PairSpinDipolarCut::compute_single_pair(int ii, double fmi[3])
       compute_dipolar(i,j,rij,fmi,spi,spj,r3inv);
     }
   }
-  
+ 
+  //printf("test fm: %g, %g, %g \n",fmi[0],fmi[1],fmi[2]);
+
   //fmi[0] *= mub2mu0hbinv;
   //fmi[1] *= mub2mu0hbinv;
   //fmi[2] *= mub2mu0hbinv;
@@ -405,15 +409,15 @@ void PairSpinDipolarCut::compute_dipolar(int i, int j, double rij[3],
     double fmi[3], double spi[4], double spj[4], double r3inv)
 {
   double sjdotr;
-  double gigjri2,pre;
+  double gigjri3,pre;
 
   sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
-  gigjri2 = (spi[3] * spj[3])*r3inv;
-  pre = mub2mu0hbinv * gigjri2 / 4.0 / MY_PI;
+  gigjri3 = (spi[3] * spj[3])*r3inv;
+  pre = mub2mu0hbinv * gigjri3 / 4.0 / MY_PI;
 
-  fmi[0] += pre * gigjri2 * (3.0 * sjdotr *rij[0] - spj[0]);
-  fmi[1] += pre * gigjri2 * (3.0 * sjdotr *rij[1] - spj[1]);
-  fmi[2] += pre * gigjri2 * (3.0 * sjdotr *rij[2] - spj[2]);
+  fmi[0] += pre * gigjri3 * (3.0 * sjdotr *rij[0] - spj[0]);
+  fmi[1] += pre * gigjri3 * (3.0 * sjdotr *rij[1] - spj[1]);
+  fmi[2] += pre * gigjri3 * (3.0 * sjdotr *rij[2] - spj[2]);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SPIN/pair_spin_long.cpp b/src/SPIN/pair_spin_dipolar_long.cpp
similarity index 91%
rename from src/SPIN/pair_spin_long.cpp
rename to src/SPIN/pair_spin_dipolar_long.cpp
index d7ecdf5edd..c1030c92d7 100644
--- a/src/SPIN/pair_spin_long.cpp
+++ b/src/SPIN/pair_spin_dipolar_long.cpp
@@ -13,12 +13,7 @@
 
 /* ------------------------------------------------------------------------
    Contributing authors: Julien Tranchida (SNL)
-                         Aidan Thompson (SNL)
-
-   Please cite the related publication:
-   Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
-   Massively parallel symplectic algorithm for coupled magnetic spin dynamics
-   and molecular dynamics. Journal of Computational Physics.
+			 Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
 #include <cmath>
@@ -26,7 +21,7 @@
 #include <cstdlib>
 #include <cstring>
 
-#include "pair_spin_long.h"
+#include "pair_spin_dipolar_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
@@ -55,7 +50,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-PairSpinLong::PairSpinLong(LAMMPS *lmp) : PairSpin(lmp),
+PairSpinDipolarLong::PairSpinDipolarLong(LAMMPS *lmp) : PairSpin(lmp),
 lockfixnvespin(NULL)
 {
   single_enable = 0;
@@ -64,11 +59,11 @@ lockfixnvespin(NULL)
   no_virial_fdotr_compute = 1;
   lattice_flag = 0;
 
-  hbar = force->hplanck/MY_2PI;		// eV/(rad.THz)
-  mub = 5.78901e-5;                	// in eV/T
-  mu_0 = 1.2566370614e-6;		// in T.m/A
-  mub2mu0 = mub * mub * mu_0;		// in eV
-  mub2mu0hbinv = mub2mu0 / hbar;	// in rad.THz
+  hbar = force->hplanck/MY_2PI;			// eV/(rad.THz)
+  mub = 5.78901e-5;                		// in eV/T
+  mu_0 = 1.2566370614e-6;			// in T.m/A
+  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
+  mub2mu0hbinv = mub2mu0 / hbar;		// in rad.THz
 
 }
 
@@ -76,7 +71,7 @@ lockfixnvespin(NULL)
    free all arrays
 ------------------------------------------------------------------------- */
 
-PairSpinLong::~PairSpinLong()
+PairSpinDipolarLong::~PairSpinDipolarLong()
 {
   if (allocated) {
     memory->destroy(setflag);
@@ -89,7 +84,7 @@ PairSpinLong::~PairSpinLong()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairSpinLong::settings(int narg, char **arg)
+void PairSpinDipolarLong::settings(int narg, char **arg)
 {
   if (narg < 1 || narg > 2)
     error->all(FLERR,"Incorrect args in pair_style command");
@@ -118,7 +113,7 @@ void PairSpinLong::settings(int narg, char **arg)
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
 
-void PairSpinLong::coeff(int narg, char **arg)
+void PairSpinDipolarLong::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
   
@@ -151,7 +146,7 @@ void PairSpinLong::coeff(int narg, char **arg)
    init specific to this pair style
 ------------------------------------------------------------------------- */
 
-void PairSpinLong::init_style()
+void PairSpinDipolarLong::init_style()
 {
   if (!atom->sp_flag)
     error->all(FLERR,"Pair spin requires atom/spin style");
@@ -194,7 +189,7 @@ void PairSpinLong::init_style()
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairSpinLong::init_one(int i, int j)
+double PairSpinDipolarLong::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
   
@@ -207,7 +202,7 @@ double PairSpinLong::init_one(int i, int j)
    extract the larger cutoff if "cut" or "cut_coul"
 ------------------------------------------------------------------------- */
 
-void *PairSpinLong::extract(const char *str, int &dim)
+void *PairSpinDipolarLong::extract(const char *str, int &dim)
 {
   if (strcmp(str,"cut") == 0) {
     dim = 0;
@@ -230,7 +225,7 @@ void *PairSpinLong::extract(const char *str, int &dim)
 
 /* ---------------------------------------------------------------------- */
 
-void PairSpinLong::compute(int eflag, int vflag)
+void PairSpinDipolarLong::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;  
   double r,rinv,r2inv,rsq;
@@ -357,7 +352,7 @@ void PairSpinLong::compute(int eflag, int vflag)
    update the pair interaction fmi acting on the spin ii
 ------------------------------------------------------------------------- */
 
-void PairSpinLong::compute_single_pair(int ii, double fmi[3])
+void PairSpinDipolarLong::compute_single_pair(int ii, double fmi[3])
 {
   int i,j,jj,jnum,itype,jtype;  
   double r,rinv,r2inv,rsq;
@@ -436,18 +431,20 @@ void PairSpinLong::compute_single_pair(int ii, double fmi[3])
   }
 
   // adding the kspace components to fm
-  
+
+  //printf("test fm before: %g, %g, %g \n",fmi[0],fmi[1],fmi[2]);  
+  //printf("test fm_long: %g, %g, %g \n",fm_long[i][0],fm_long[i][1],fm_long[i][2]);  
   fmi[0] += fm_long[i][0];
   fmi[1] += fm_long[i][1];
   fmi[2] += fm_long[i][2];
-
+  //printf("test fm after: %g, %g, %g \n",fmi[0],fmi[1],fmi[2]);
 }
 
 /* ----------------------------------------------------------------------
    compute dipolar interaction between spins i and j
 ------------------------------------------------------------------------- */
 
-void PairSpinLong::compute_long(int i, int j, double rij[3], 
+void PairSpinDipolarLong::compute_long(int i, int j, double rij[3], 
     double bij[4], double fmi[3], double spi[4], double spj[4])
 {
   double sjdotr;
@@ -469,7 +466,7 @@ void PairSpinLong::compute_long(int i, int j, double rij[3],
    atom i and atom j
 ------------------------------------------------------------------------- */
 
-void PairSpinLong::compute_long_mech(int i, int j, double rij[3],
+void PairSpinDipolarLong::compute_long_mech(int i, int j, double rij[3],
     double bij[4], double fi[3], double spi[3], double spj[3])
 {
   double sdots,sidotr,sjdotr,b2,b3;
@@ -499,7 +496,7 @@ void PairSpinLong::compute_long_mech(int i, int j, double rij[3],
    allocate all arrays
 ------------------------------------------------------------------------- */
 
-void PairSpinLong::allocate()
+void PairSpinDipolarLong::allocate()
 {
   allocated = 1;
   int n = atom->ntypes;
@@ -517,7 +514,7 @@ void PairSpinLong::allocate()
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinLong::write_restart(FILE *fp)
+void PairSpinDipolarLong::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
@@ -536,7 +533,7 @@ void PairSpinLong::write_restart(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinLong::read_restart(FILE *fp)
+void PairSpinDipolarLong::read_restart(FILE *fp)
 {
   read_restart_settings(fp);
 
@@ -562,7 +559,7 @@ void PairSpinLong::read_restart(FILE *fp)
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinLong::write_restart_settings(FILE *fp)
+void PairSpinDipolarLong::write_restart_settings(FILE *fp)
 {
   fwrite(&cut_spin_long_global,sizeof(double),1,fp);
   fwrite(&mix_flag,sizeof(int),1,fp);
@@ -572,7 +569,7 @@ void PairSpinLong::write_restart_settings(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinLong::read_restart_settings(FILE *fp)
+void PairSpinDipolarLong::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     fread(&cut_spin_long_global,sizeof(double),1,fp);
diff --git a/src/SPIN/pair_spin_long.h b/src/SPIN/pair_spin_dipolar_long.h
similarity index 90%
rename from src/SPIN/pair_spin_long.h
rename to src/SPIN/pair_spin_dipolar_long.h
index 0cdf6d2b80..191e983328 100644
--- a/src/SPIN/pair_spin_long.h
+++ b/src/SPIN/pair_spin_dipolar_long.h
@@ -13,24 +13,24 @@
 
 #ifdef PAIR_CLASS
 
-PairStyle(spin/long,PairSpinLong)
+PairStyle(spin/dipolar/long,PairSpinDipolarLong)
 
 #else
 
-#ifndef LMP_PAIR_SPIN_LONG_H
-#define LMP_PAIR_SPIN_LONG_H
+#ifndef LMP_PAIR_SPIN_DIPOLAR_LONG_H
+#define LMP_PAIR_SPIN_DIPOLAR_LONG_H
 
 #include "pair_spin.h"
 
 namespace LAMMPS_NS {
 
-class PairSpinLong : public PairSpin {
+class PairSpinDipolarLong : public PairSpin {
  public:
   double cut_coul;
   double **sigma;
 
-  PairSpinLong(class LAMMPS *);
-  ~PairSpinLong();
+  PairSpinDipolarLong(class LAMMPS *);
+  ~PairSpinDipolarLong();
   void settings(int, char **);
   void coeff(int, char **);
   double init_one(int, int);
diff --git a/src/SPIN/pair_spin_long_qsymp.cpp b/src/SPIN/pair_spin_dipolar_long_qsymp.cpp
similarity index 82%
rename from src/SPIN/pair_spin_long_qsymp.cpp
rename to src/SPIN/pair_spin_dipolar_long_qsymp.cpp
index 3b499d0ef7..63876ba97a 100644
--- a/src/SPIN/pair_spin_long_qsymp.cpp
+++ b/src/SPIN/pair_spin_dipolar_long_qsymp.cpp
@@ -13,12 +13,7 @@
 
 /* ------------------------------------------------------------------------
    Contributing authors: Julien Tranchida (SNL)
-                         Aidan Thompson (SNL)
-
-   Please cite the related publication:
-   Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
-   Massively parallel symplectic algorithm for coupled magnetic spin dynamics
-   and molecular dynamics. Journal of Computational Physics.
+                         Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
 #include <cmath>
@@ -26,7 +21,7 @@
 #include <cstdlib>
 #include <cstring>
 
-#include "pair_spin_long_qsymp.h"
+#include "pair_spin_dipolar_long_qsymp.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
@@ -55,7 +50,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-PairSpinLongQsymp::PairSpinLongQsymp(LAMMPS *lmp) : PairSpin(lmp),
+PairSpinDipolarLongQsymp::PairSpinDipolarLongQsymp(LAMMPS *lmp) : PairSpin(lmp),
 lockfixnvespin(NULL)
 {
   single_enable = 0;
@@ -64,11 +59,11 @@ lockfixnvespin(NULL)
   no_virial_fdotr_compute = 1;
   lattice_flag = 0;
 
-  hbar = force->hplanck/MY_2PI;		// eV/(rad.THz)
-  mub = 5.78901e-5;                	// in eV/T
-  mu_0 = 1.2566370614e-6;		// in T.m/A
-  mub2mu0 = mub * mub * mu_0;		// in eV
-  mub2mu0hbinv = mub2mu0 / hbar;	// in rad.THz
+  hbar = force->hplanck/MY_2PI;			// eV/(rad.THz)
+  mub = 5.78901e-5;                		// in eV/T
+  mu_0 = 1.2566370614e-6;			// in T.m/A
+  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
+  mub2mu0hbinv = mub2mu0 / hbar;		// in rad.THz
 
 }
 
@@ -76,7 +71,7 @@ lockfixnvespin(NULL)
    free all arrays
 ------------------------------------------------------------------------- */
 
-PairSpinLongQsymp::~PairSpinLongQsymp()
+PairSpinDipolarLongQsymp::~PairSpinDipolarLongQsymp()
 {
   if (allocated) {
     memory->destroy(setflag);
@@ -89,7 +84,7 @@ PairSpinLongQsymp::~PairSpinLongQsymp()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairSpinLongQsymp::settings(int narg, char **arg)
+void PairSpinDipolarLongQsymp::settings(int narg, char **arg)
 {
   if (narg < 1 || narg > 2)
     error->all(FLERR,"Incorrect args in pair_style command");
@@ -118,7 +113,7 @@ void PairSpinLongQsymp::settings(int narg, char **arg)
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
 
-void PairSpinLongQsymp::coeff(int narg, char **arg)
+void PairSpinDipolarLongQsymp::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
   
@@ -151,7 +146,7 @@ void PairSpinLongQsymp::coeff(int narg, char **arg)
    init specific to this pair style
 ------------------------------------------------------------------------- */
 
-void PairSpinLongQsymp::init_style()
+void PairSpinDipolarLongQsymp::init_style()
 {
   if (!atom->sp_flag)
     error->all(FLERR,"Pair spin requires atom/spin style");
@@ -194,7 +189,7 @@ void PairSpinLongQsymp::init_style()
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairSpinLongQsymp::init_one(int i, int j)
+double PairSpinDipolarLongQsymp::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
   
@@ -207,7 +202,7 @@ double PairSpinLongQsymp::init_one(int i, int j)
    extract the larger cutoff if "cut" or "cut_coul"
 ------------------------------------------------------------------------- */
 
-void *PairSpinLongQsymp::extract(const char *str, int &dim)
+void *PairSpinDipolarLongQsymp::extract(const char *str, int &dim)
 {
   if (strcmp(str,"cut") == 0) {
     dim = 0;
@@ -230,7 +225,7 @@ void *PairSpinLongQsymp::extract(const char *str, int &dim)
 
 /* ---------------------------------------------------------------------- */
 
-void PairSpinLongQsymp::compute(int eflag, int vflag)
+void PairSpinDipolarLongQsymp::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;  
   double r,rinv,r2inv,rsq;
@@ -359,9 +354,9 @@ void PairSpinLongQsymp::compute(int eflag, int vflag)
 
       // correction of the fm_kspace
 
-      fm_long[i][0] -= mub2mu0hbinv * fmx_erf_s;
-      fm_long[i][1] -= mub2mu0hbinv * fmy_erf_s;
-      fm_long[i][2] -= mub2mu0hbinv * fmz_erf_s;
+      fm_long[i][0] -= (mub2mu0hbinv * fmx_erf_s);
+      fm_long[i][1] -= (mub2mu0hbinv * fmy_erf_s);
+      fm_long[i][2] -= (mub2mu0hbinv * fmz_erf_s);
 
       if (newton_pair || j < nlocal) {
 	f[j][0] -= fi[0];	 
@@ -391,21 +386,17 @@ void PairSpinLongQsymp::compute(int eflag, int vflag)
    removing erf(r)/r (for r in [0,rc]) from the kspace force
 ------------------------------------------------------------------------- */
 
-void PairSpinLongQsymp::compute_single_pair(int ii, double fmi[3])
+void PairSpinDipolarLongQsymp::compute_single_pair(int ii, double fmi[3])
 {
   int i,j,jj,jnum,itype,jtype;  
-  double r,rinv,r2inv,r3inv,rsq;
-  double grij,expm2,t,erf;
+  double rinv,r2inv,r3inv,rsq;
   double sjdotr,sjdotrr3inv;
   double b1,b2,gigj;
   double bij[4],xi[3],rij[3];
   double spi[4],spj[4];
   double local_cut2;
-  double pre1,pre2,pre3;
   int *ilist,*jlist,*numneigh,**firstneigh;  
-  //double fmx_erf_s,fmy_erf_s,fmz_erf_s;
   double fmx_s,fmy_s,fmz_s;
-  //double fmx_long,fmy_long,fmz_long;
 
   double **x = atom->x;
   double **sp = atom->sp;	
@@ -416,10 +407,6 @@ void PairSpinLongQsymp::compute_single_pair(int ii, double fmi[3])
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-  pre1 = 2.0 * g_ewald / MY_PIS;
-  pre2 = 4.0 * pow(g_ewald,3.0) / MY_PIS;
-  pre3 = 8.0 * pow(g_ewald,5.0) / MY_PIS;
-
   // computation of the exchange interaction
   // loop over neighbors of atom i
     
@@ -427,16 +414,11 @@ void PairSpinLongQsymp::compute_single_pair(int ii, double fmi[3])
   xi[0] = x[i][0];
   xi[1] = x[i][1];
   xi[2] = x[i][2];
-  spi[0] = sp[i][0]; 
-  spi[1] = sp[i][1]; 
-  spi[2] = sp[i][2];
   spi[3] = sp[i][3];
   jlist = firstneigh[i];
   jnum = numneigh[i]; 
   itype = type[i];
   
-  //fmx_long = fmy_long = fmz_long = 0.0;
-  //fmx_erf_s = fmy_erf_s = fmz_erf_s = 0.0;
   fmx_s = fmy_s = fmz_s = 0.0;
 
   for (jj = 0; jj < jnum; jj++) {
@@ -449,8 +431,6 @@ void PairSpinLongQsymp::compute_single_pair(int ii, double fmi[3])
     spj[2] = sp[j][2]; 
     spj[3] = sp[j][3]; 
 
-    bij[0] = bij[1] = bij[2] = bij[3] = 0.0;
-   
     rij[0] = x[j][0] - xi[0];
     rij[1] = x[j][1] - xi[1];
     rij[2] = x[j][2] - xi[2];
@@ -458,58 +438,25 @@ void PairSpinLongQsymp::compute_single_pair(int ii, double fmi[3])
 
     local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
 
+    // evaluating full dipolar interaction on [0,rc]
+
     if (rsq < local_cut2) {
       r2inv = 1.0/rsq;
       rinv = sqrt(r2inv);
       r3inv = r2inv*rinv;
-
-      r = sqrt(rsq);
-      //grij = g_ewald * r;
-      //expm2 = exp(-grij*grij);
-      //t = 1.0 / (1.0 + EWALD_P*grij);
-      
-      // evaluating erf instead of erfc
-      
-      //erf = 1.0 - t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-
-      //bij[0] = erf * rinv;
-      //bij[1] = (bij[0] + pre1*expm2) * r2inv;
-      //bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
-      //bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
-
-      //gigj = spi[3] * spj[3];
-      //sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
-
-      //b1 = bij[1];
-      //b2 = bij[2];
-
-      // evaluating short-range correction to the kspace part on [0,rc]
-
-      //fmx_erf_s += mub2mu0hbinv * gigj * (b2 * sjdotr * rij[0] - b1 * spj[0]);
-      //fmy_erf_s += mub2mu0hbinv * gigj * (b2 * sjdotr * rij[1] - b1 * spj[1]);
-      //fmz_erf_s += mub2mu0hbinv * gigj * (b2 * sjdotr * rij[2] - b1 * spj[2]);
-     
-      // evaluating real dipolar interaction on [0,rc]
-
+    
+      gigj = spi[3] * spj[3];
+      sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
       sjdotrr3inv = 3.0 * sjdotr * r3inv;
+      
       fmx_s += mub2mu0hbinv * gigj * (sjdotrr3inv * rij[0] - sp[i][0]/r3inv); 
       fmy_s += mub2mu0hbinv * gigj * (sjdotrr3inv * rij[1] - sp[i][1]/r3inv); 
       fmz_s += mub2mu0hbinv * gigj * (sjdotrr3inv * rij[2] - sp[i][2]/r3inv);
-
     }
   }
 
-  // removing short-range erf function from kspace force
-
-  //fmx_long = fm_long[i][0] - fmx_erf_s; 
-  //fmy_long = fm_long[i][1] - fmy_erf_s; 
-  //fmz_long = fm_long[i][2] - fmz_erf_s; 
-
   // adding truncated kspace force and short-range full force
   
-  //fmi[0] += fmx_s + fmx_long;
-  //fmi[1] += fmy_s + fmy_long;
-  //fmi[2] += fmz_s + fmz_long;
   fmi[0] += (fmx_s + fm_long[i][0]);
   fmi[1] += (fmy_s + fm_long[i][1]);
   fmi[2] += (fmz_s + fm_long[i][2]);
@@ -519,7 +466,7 @@ void PairSpinLongQsymp::compute_single_pair(int ii, double fmi[3])
    compute dipolar interaction between spins i and j
 ------------------------------------------------------------------------- */
 
-void PairSpinLongQsymp::compute_long(int i, int j, double rij[3], 
+void PairSpinDipolarLongQsymp::compute_long(int i, int j, double rij[3], 
     double bij[4], double fmi[3], double spi[4], double spj[4])
 {
   double sjdotr;
@@ -541,7 +488,7 @@ void PairSpinLongQsymp::compute_long(int i, int j, double rij[3],
    atom i and atom j
 ------------------------------------------------------------------------- */
 
-void PairSpinLongQsymp::compute_long_mech(int i, int j, double rij[3],
+void PairSpinDipolarLongQsymp::compute_long_mech(int i, int j, double rij[3],
     double bij[4], double fi[3], double spi[3], double spj[3])
 {
   double sdots,sidotr,sjdotr,b2,b3;
@@ -571,7 +518,7 @@ void PairSpinLongQsymp::compute_long_mech(int i, int j, double rij[3],
    allocate all arrays
 ------------------------------------------------------------------------- */
 
-void PairSpinLongQsymp::allocate()
+void PairSpinDipolarLongQsymp::allocate()
 {
   allocated = 1;
   int n = atom->ntypes;
@@ -589,7 +536,7 @@ void PairSpinLongQsymp::allocate()
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinLongQsymp::write_restart(FILE *fp)
+void PairSpinDipolarLongQsymp::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
@@ -608,7 +555,7 @@ void PairSpinLongQsymp::write_restart(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinLongQsymp::read_restart(FILE *fp)
+void PairSpinDipolarLongQsymp::read_restart(FILE *fp)
 {
   read_restart_settings(fp);
 
@@ -634,7 +581,7 @@ void PairSpinLongQsymp::read_restart(FILE *fp)
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinLongQsymp::write_restart_settings(FILE *fp)
+void PairSpinDipolarLongQsymp::write_restart_settings(FILE *fp)
 {
   fwrite(&cut_spin_long_global,sizeof(double),1,fp);
   fwrite(&mix_flag,sizeof(int),1,fp);
@@ -644,7 +591,7 @@ void PairSpinLongQsymp::write_restart_settings(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinLongQsymp::read_restart_settings(FILE *fp)
+void PairSpinDipolarLongQsymp::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     fread(&cut_spin_long_global,sizeof(double),1,fp);
diff --git a/src/SPIN/pair_spin_long_qsymp.h b/src/SPIN/pair_spin_dipolar_long_qsymp.h
similarity index 89%
rename from src/SPIN/pair_spin_long_qsymp.h
rename to src/SPIN/pair_spin_dipolar_long_qsymp.h
index ae8c5a3864..28867b5229 100644
--- a/src/SPIN/pair_spin_long_qsymp.h
+++ b/src/SPIN/pair_spin_dipolar_long_qsymp.h
@@ -13,24 +13,24 @@
 
 #ifdef PAIR_CLASS
 
-PairStyle(spin/long/qsymp,PairSpinLongQsymp)
+PairStyle(spin/dipolar/long/qsymp,PairSpinDipolarLongQsymp)
 
 #else
 
-#ifndef LMP_PAIR_SPIN_LONG_QSYMP_H
-#define LMP_PAIR_SPIN_LONG_QSYMP_H
+#ifndef LMP_PAIR_SPIN_DIPOLAR_LONG_QSYMP_H
+#define LMP_PAIR_SPIN_DIPOLAR_LONG_QSYMP_H
 
 #include "pair_spin.h"
 
 namespace LAMMPS_NS {
 
-class PairSpinLongQsymp : public PairSpin {
+class PairSpinDipolarLongQsymp : public PairSpin {
  public:
   double cut_coul;
   double **sigma;
 
-  PairSpinLongQsymp(class LAMMPS *);
-  ~PairSpinLongQsymp();
+  PairSpinDipolarLongQsymp(class LAMMPS *);
+  ~PairSpinDipolarLongQsymp();
   void settings(int, char **);
   void coeff(int, char **);
   double init_one(int, int);

From a745a0aed0846b8deccad6bdeadb263594f06555 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Wed, 3 Oct 2018 10:23:58 -0600
Subject: [PATCH 015/760] Commit JT 100318 - correction forces ewald_dipole -
 correction mag. dipolar energy

---
 examples/SPIN/pppm_spin/in.spin.ewald_spin |  4 +-
 src/KSPACE/ewald_dipole.cpp                | 12 +---
 src/KSPACE/ewald_dipole_spin.cpp           | 66 ++++------------------
 src/KSPACE/pppm_dipole_spin.cpp            |  8 ++-
 src/SPIN/pair_spin_dipolar_cut.cpp         |  8 ++-
 src/SPIN/pair_spin_dipolar_long.cpp        |  9 ++-
 src/SPIN/pair_spin_dipolar_long_qsymp.cpp  |  8 ++-
 7 files changed, 37 insertions(+), 78 deletions(-)

diff --git a/examples/SPIN/pppm_spin/in.spin.ewald_spin b/examples/SPIN/pppm_spin/in.spin.ewald_spin
index c0ce74dd77..889ed086f8 100644
--- a/examples/SPIN/pppm_spin/in.spin.ewald_spin
+++ b/examples/SPIN/pppm_spin/in.spin.ewald_spin
@@ -44,7 +44,7 @@ fix 		2 all langevin/spin 0.0 0.0 21
 #fix 		3 all nve/spin lattice yes
 fix 		3 all nve/spin lattice no
 
-timestep	0.0001
+timestep	0.001
 
 
 compute 	out_mag    all compute/spin
@@ -65,4 +65,4 @@ compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
 #run 		20000
-run 		1
+run 		1000
diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index ea05889f52..5579ba3840 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -449,16 +449,9 @@ void EwaldDipole::compute(int eflag, int vflag)
       exprl = cs[kx][0][i]*cypz - sn[kx][0][i]*sypz;
       expim = sn[kx][0][i]*cypz + cs[kx][0][i]*sypz;
 
-      // mu dot k product
-
-      //muik = mu[i][0]*kx + mu[i][1]*ky + mu[i][2]*kz;
-
-
       // taking im of struct_fact x exp(i*k*ri) (for force calc.)
 
-      partial = (muk[k][i])*(expim*sfacrl_all[k] + exprl*sfacim_all[k]);
-      //partial = (muk[k][i])*(expim*sfacrl_all[k] - exprl*sfacim_all[k]);
-      //partial = muik * (expim*sfacrl_all[k] + exprl*sfacim_all[k]);
+      partial = (muk[k][i])*(expim*sfacrl_all[k] - exprl*sfacim_all[k]);
       ek[i][0] += partial * eg[k][0];
       ek[i][1] += partial * eg[k][1];
       ek[i][2] += partial * eg[k][2];
@@ -500,9 +493,6 @@ void EwaldDipole::compute(int eflag, int vflag)
     f[i][0] += muscale * ek[i][0];
     f[i][1] += muscale * ek[i][1];
     if (slabflag != 2) f[i][2] += muscale * ek[i][2];
-    //f[i][0] -= muscale * ek[i][0];
-    //f[i][1] -= muscale * ek[i][1];
-    //if (slabflag != 2) f[i][2] -= muscale * ek[i][2];
     t[i][0] += -mu[i][1]*tk[i][2] + mu[i][2]*tk[i][1];
     t[i][1] += -mu[i][2]*tk[i][0] + mu[i][0]*tk[i][2];
     if (slabflag != 2) t[i][2] += -mu[i][0]*tk[i][1] + mu[i][1]*tk[i][0];
diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp
index 9a61d9cbe1..df1acb337d 100644
--- a/src/KSPACE/ewald_dipole_spin.cpp
+++ b/src/KSPACE/ewald_dipole_spin.cpp
@@ -51,9 +51,12 @@ EwaldDipoleSpin::EwaldDipoleSpin(LAMMPS *lmp, int narg, char **arg) :
   spinflag = 1;
   
   hbar = force->hplanck/MY_2PI;         	// eV/(rad.THz)
-  mub = 5.78901e-5;                     	// in eV/T
-  mu_0 = 1.2566370614e-6;               	// in T.m/A
-  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
+  //mub = 5.78901e-5;                     	// in eV/T
+  //mu_0 = 1.2566370614e-6;               	// in T.m/A
+  mub = 9.274e-4;                     		// in A.Ang^2
+  mu_0 = 785.15;               			// in eV/Ang/A^2
+  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV.Ang^3
+  //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
   mub2mu0hbinv = mub2mu0 / hbar;        	// in rad.THz
 }
 
@@ -61,12 +64,7 @@ EwaldDipoleSpin::EwaldDipoleSpin(LAMMPS *lmp, int narg, char **arg) :
    free all memory
 ------------------------------------------------------------------------- */
 
-EwaldDipoleSpin::~EwaldDipoleSpin()
-{
-  //memory->destroy(muk);
-  //memory->destroy(tk);
-  //memory->destroy(vc);
-}
+EwaldDipoleSpin::~EwaldDipoleSpin() {}
 
 /* ----------------------------------------------------------------------
    called once before run
@@ -81,12 +79,7 @@ void EwaldDipoleSpin::init()
 
   // error check
   
-  //dipoleflag = atom->mu?1:0;
   spinflag = atom->sp?1:0;
-  //qsum_qsq(0); // q[i] might not be declared ?
-
-  //if (dipoleflag && q2)
-  //  error->all(FLERR,"Cannot (yet) use charges with Kspace style EwaldDipoleSpin");
 
   triclinic_check();
   
@@ -100,7 +93,6 @@ void EwaldDipoleSpin::init()
     error->all(FLERR,"Cannot use EwaldDipoleSpin with 2d simulation");
 
   if (!atom->sp) error->all(FLERR,"Kspace style requires atom attribute sp");
-//if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
 
   if ((spinflag && strcmp(update->unit_style,"metal")) != 0)
     error->all(FLERR,"'metal' units have to be used with spins");
@@ -134,7 +126,6 @@ void EwaldDipoleSpin::init()
 
   scale = 1.0;
   qqrd2e = force->qqrd2e;
-  //musum_musq();
   spsum_musq();
   natoms_original = atom->natoms;
 
@@ -343,23 +334,6 @@ void EwaldDipoleSpin::setup()
   coeffs();
 }
 
-/* ----------------------------------------------------------------------
-   compute dipole RMS accuracy for a dimension
-------------------------------------------------------------------------- */
-
-//double EwaldDipoleSpin::rms_dipole(int km, double prd, bigint natoms)
-//{
-//  if (natoms == 0) natoms = 1;   // avoid division by zero
-//
-//  // error from eq.(46), Wang et al., JCP 115, 6351 (2001)
-//  
-//  double value = 8*MY_PI*mu2*g_ewald/volume *
-//    sqrt(2*MY_PI*km*km*km/(15.0*natoms)) *
-//    exp(-MY_PI*MY_PI*km*km/(g_ewald*g_ewald*prd*prd));
-//
-//  return value;
-//}
-
 /* ----------------------------------------------------------------------
    compute the EwaldDipoleSpin long-range force, energy, virial
 ------------------------------------------------------------------------- */
@@ -379,7 +353,6 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
   // if atom count has changed, update qsum and qsqsum
 
   if (atom->natoms != natoms_original) {
-    //musum_musq();
     spsum_musq();
     natoms_original = atom->natoms;
   }
@@ -421,8 +394,6 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
 
   double **f = atom->f;
   double **fm_long = atom->fm_long;
-  double **t = atom->torque;
-  //double **mu = atom->mu;
   double **sp = atom->sp;
   int nlocal = atom->nlocal;
 
@@ -456,7 +427,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
 
       // taking im of struct_fact x exp(i*k*ri) (for force calc.)
 
-      partial = (muk[k][i])*(expim*sfacrl_all[k] + exprl*sfacim_all[k]);
+      partial = (muk[k][i])*(expim*sfacrl_all[k] - exprl*sfacim_all[k]);
       ek[i][0] += partial*eg[k][0];
       ek[i][1] += partial*eg[k][1];
       ek[i][2] += partial*eg[k][2];
@@ -498,10 +469,6 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
   
   const double spscale = mub2mu0 * scale;
   const double spscale2 = mub2mu0hbinv * scale;
-  //const double muscale = qqrd2e * scale;
-
-  printf("test ek: %g %g %g \n",ek[0][0],ek[0][1],ek[0][2]);
-  printf("test tk: %g %g %g \n",tk[0][0],tk[0][1],tk[0][2]);
 
   for (i = 0; i < nlocal; i++) {
     f[i][0] += spscale * ek[i][0];
@@ -512,8 +479,8 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
     if (slabflag != 2) fm_long[i][2] += spscale2 * tk[i][3];
   }
 
-  printf("test f_l: %g %g %g \n",f[0][0],f[0][1],f[0][2]);
-  printf("test fm_l: %g %g %g \n",fm_long[0][0],fm_long[0][1],fm_long[0][2]);
+  //printf("test f_l: %g %g %g \n",f[0][0],f[0][1],f[0][2]);
+  //printf("test fm_l: %g %g %g \n",fm_long[0][0],fm_long[0][1],fm_long[0][2]);
   
   // sum global energy across Kspace vevs and add in volume-dependent term
   // taking the re-part of struct_fact_i x struct_fact_j
@@ -573,11 +540,9 @@ void EwaldDipoleSpin::eik_dot_r()
   int i,k,l,m,n,ic;
   double cstr1,sstr1,cstr2,sstr2,cstr3,sstr3,cstr4,sstr4;
   double sqk,clpm,slpm;
-  //double mux, muy, muz;
   double spx, spy, spz, spi;
 
   double **x = atom->x;
-  //double **mu = atom->mu;
   double **sp = atom->sp;
   int nlocal = atom->nlocal;
 
@@ -607,7 +572,6 @@ void EwaldDipoleSpin::eik_dot_r()
         cs[-1][ic][i] = cs[1][ic][i];
         sn[-1][ic][i] = -sn[1][ic][i];
 	spi = sp[i][ic]*sp[i][3];
-        //muk[n][i] = (mu[i][ic]*unitk[ic]);
         muk[n][i] = (spi*unitk[ic]);
         cstr1 += muk[n][i]*cs[1][ic][i];
         sstr1 += muk[n][i]*sn[1][ic][i];
@@ -634,7 +598,6 @@ void EwaldDipoleSpin::eik_dot_r()
           sn[-m][ic][i] = -sn[m][ic][i];
 	  spi = sp[i][ic]*sp[i][3];
 	  muk[n][i] = (spi*m*unitk[ic]);
-	  //muk[n][i] = (mu[i][ic]*m*unitk[ic]);
           cstr1 += muk[n][i]*cs[m][ic][i];
           sstr1 += muk[n][i]*sn[m][ic][i];
         }
@@ -657,8 +620,6 @@ void EwaldDipoleSpin::eik_dot_r()
         for (i = 0; i < nlocal; i++) {
 	  spx = sp[i][0]*sp[i][3];
 	  spy = sp[i][1]*sp[i][3];
-	  //mux = mu[i][0];
-	  //muy = mu[i][1];
 
 	  // dir 1: (k,l,0)
 	  muk[n][i] = (spx*k*unitk[0] + spy*l*unitk[1]);
@@ -691,8 +652,6 @@ void EwaldDipoleSpin::eik_dot_r()
         for (i = 0; i < nlocal; i++) {
 	  spy = sp[i][1]*sp[i][3];
 	  spz = sp[i][2]*sp[i][3];
-	  //muy = mu[i][1];
-	  //muz = mu[i][2];
 
 	  // dir 1: (0,l,m)
       	  muk[n][i] = (spy*l*unitk[1] + spz*m*unitk[2]); 
@@ -723,8 +682,6 @@ void EwaldDipoleSpin::eik_dot_r()
         cstr2 = 0.0;
         sstr2 = 0.0;
         for (i = 0; i < nlocal; i++) {
-      	  //mux = mu[i][0];
-	  //muz = mu[i][2];
       	  spx = sp[i][0]*sp[i][3];
 	  spz = sp[i][2]*sp[i][3];
 
@@ -763,9 +720,6 @@ void EwaldDipoleSpin::eik_dot_r()
           cstr4 = 0.0;
           sstr4 = 0.0;
           for (i = 0; i < nlocal; i++) {
-      	    //mux = mu[i][0];
-	    //muy = mu[i][1];
-	    //muz = mu[i][2];
       	    spx = sp[i][0]*sp[i][3];
 	    spy = sp[i][1]*sp[i][3];
 	    spz = sp[i][2]*sp[i][3];
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index e66ab4903e..be38a460b2 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -70,8 +70,12 @@ PPPMDipoleSpin::PPPMDipoleSpin(LAMMPS *lmp, int narg, char **arg) :
   spinflag = 1;
   
   hbar = force->hplanck/MY_2PI;         	// eV/(rad.THz)
-  mub = 5.78901e-5;                     	// in eV/T
-  mu_0 = 1.2566370614e-6;               	// in T.m/A
+  //mub = 5.78901e-5;                     	// in eV/T
+  //mu_0 = 1.2566370614e-6;               	// in T.m/A
+  mub = 9.274e-4;                     		// in A.Ang^2
+  mu_0 = 785.15;               			// in eV/Ang/A^2
+  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV.Ang^3
+  //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
   mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
   mub2mu0hbinv = mub2mu0 / hbar;        	// in rad.THz
 }
diff --git a/src/SPIN/pair_spin_dipolar_cut.cpp b/src/SPIN/pair_spin_dipolar_cut.cpp
index b2c0a1ab11..2c44b25fbf 100644
--- a/src/SPIN/pair_spin_dipolar_cut.cpp
+++ b/src/SPIN/pair_spin_dipolar_cut.cpp
@@ -65,8 +65,12 @@ lockfixnvespin(NULL)
   lattice_flag = 0;
 
   hbar = force->hplanck/MY_2PI;			// eV/(rad.THz)
-  mub = 5.78901e-5;                		// in eV/T
-  mu_0 = 1.2566370614e-6;			// in T.m/A
+  //mub = 5.78901e-5;                		// in eV/T
+  //mu_0 = 1.2566370614e-6;			// in T.m/A
+  mub = 9.274e-4;                               // in A.Ang^2
+  mu_0 = 785.15;                                // in eV/Ang/A^2
+  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);     // in eV.Ang^3
+  //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
   mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
   mub2mu0hbinv = mub2mu0 / hbar;		// in rad.THz
 
diff --git a/src/SPIN/pair_spin_dipolar_long.cpp b/src/SPIN/pair_spin_dipolar_long.cpp
index c1030c92d7..140b92700c 100644
--- a/src/SPIN/pair_spin_dipolar_long.cpp
+++ b/src/SPIN/pair_spin_dipolar_long.cpp
@@ -60,9 +60,12 @@ lockfixnvespin(NULL)
   lattice_flag = 0;
 
   hbar = force->hplanck/MY_2PI;			// eV/(rad.THz)
-  mub = 5.78901e-5;                		// in eV/T
-  mu_0 = 1.2566370614e-6;			// in T.m/A
-  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
+  //mub = 5.78901e-5;                		// in eV/T
+  //mu_0 = 1.2566370614e-6;			// in T.m/A
+  mub = 9.274e-4;                               // in A.Ang^2
+  mu_0 = 785.15;                                // in eV/Ang/A^2
+  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);     // in eV.Ang^3
+  //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
   mub2mu0hbinv = mub2mu0 / hbar;		// in rad.THz
 
 }
diff --git a/src/SPIN/pair_spin_dipolar_long_qsymp.cpp b/src/SPIN/pair_spin_dipolar_long_qsymp.cpp
index 63876ba97a..4b07b540bc 100644
--- a/src/SPIN/pair_spin_dipolar_long_qsymp.cpp
+++ b/src/SPIN/pair_spin_dipolar_long_qsymp.cpp
@@ -60,8 +60,12 @@ lockfixnvespin(NULL)
   lattice_flag = 0;
 
   hbar = force->hplanck/MY_2PI;			// eV/(rad.THz)
-  mub = 5.78901e-5;                		// in eV/T
-  mu_0 = 1.2566370614e-6;			// in T.m/A
+  //mub = 5.78901e-5;                		// in eV/T
+  //mu_0 = 1.2566370614e-6;			// in T.m/A
+  mub = 9.274e-4;                               // in A.Ang^2
+  mu_0 = 785.15;                                // in eV/Ang/A^2
+  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);     // in eV.Ang^3
+  //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
   mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
   mub2mu0hbinv = mub2mu0 / hbar;		// in rad.THz
 

From d5fe8857cc75dd1c140883f7005c9f669c084a82 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Fri, 5 Oct 2018 14:01:29 -0600
Subject: [PATCH 016/760] Commit JT 100518 - correction torque ewald_dipole -
 idem ewald_dipole_spin to check

---
 src/KSPACE/ewald_dipole.cpp      | 8 ++++----
 src/KSPACE/ewald_dipole_spin.cpp | 5 +----
 2 files changed, 5 insertions(+), 8 deletions(-)

diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index 5579ba3840..f2124deb4f 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -458,7 +458,7 @@ void EwaldDipole::compute(int eflag, int vflag)
 
       // compute field for torque calculation
 
-      partial2 = exprl*sfacrl_all[k] - expim*sfacim_all[k];
+      partial2 = exprl*sfacrl_all[k] + expim*sfacim_all[k];
       tk[i][0] += partial2*eg[k][0];
       tk[i][1] += partial2*eg[k][1];
       tk[i][2] += partial2*eg[k][2];
@@ -493,9 +493,9 @@ void EwaldDipole::compute(int eflag, int vflag)
     f[i][0] += muscale * ek[i][0];
     f[i][1] += muscale * ek[i][1];
     if (slabflag != 2) f[i][2] += muscale * ek[i][2];
-    t[i][0] += -mu[i][1]*tk[i][2] + mu[i][2]*tk[i][1];
-    t[i][1] += -mu[i][2]*tk[i][0] + mu[i][0]*tk[i][2];
-    if (slabflag != 2) t[i][2] += -mu[i][0]*tk[i][1] + mu[i][1]*tk[i][0];
+    t[i][0] -= muscale * (mu[i][1]*tk[i][2] - mu[i][2]*tk[i][1]);
+    t[i][1] -= muscale * (mu[i][2]*tk[i][0] - mu[i][0]*tk[i][2]);
+    if (slabflag != 2) t[i][2] -= muscale * (mu[i][0]*tk[i][1] - mu[i][1]*tk[i][0]);
   }
 
   // sum global energy across Kspace vevs and add in volume-dependent term
diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp
index df1acb337d..3554f66f36 100644
--- a/src/KSPACE/ewald_dipole_spin.cpp
+++ b/src/KSPACE/ewald_dipole_spin.cpp
@@ -434,7 +434,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
 
       // compute field for torque calculation
 
-      partial2 = exprl*sfacrl_all[k] - expim*sfacim_all[k];
+      partial2 = exprl*sfacrl_all[k] + expim*sfacim_all[k];
       tk[i][0] += partial2*eg[k][0];
       tk[i][1] += partial2*eg[k][1];
       tk[i][2] += partial2*eg[k][2];
@@ -478,9 +478,6 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
     fm_long[i][1] += spscale2 * tk[i][1];
     if (slabflag != 2) fm_long[i][2] += spscale2 * tk[i][3];
   }
-
-  //printf("test f_l: %g %g %g \n",f[0][0],f[0][1],f[0][2]);
-  //printf("test fm_l: %g %g %g \n",fm_long[0][0],fm_long[0][1],fm_long[0][2]);
   
   // sum global energy across Kspace vevs and add in volume-dependent term
   // taking the re-part of struct_fact_i x struct_fact_j

From 3367a408b25efd4f720dd600e894e10269020013 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Thu, 8 Nov 2018 12:03:24 -0500
Subject: [PATCH 017/760] Add single2 method to Pair that can compute and
 return the Hessian matrix

---
 src/pair.cpp                  | 14 +++++++++++++-
 src/pair.h                    | 14 ++++++++++----
 src/pair_lj_smooth_linear.cpp | 27 +++++++++++++++++++++++++--
 src/pair_lj_smooth_linear.h   |  1 +
 4 files changed, 49 insertions(+), 7 deletions(-)

diff --git a/src/pair.cpp b/src/pair.cpp
index 18d561bdb5..f76bb54c36 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -301,7 +301,7 @@ void Pair::init_style()
    specific pair style can override this function
 ------------------------------------------------------------------------- */
 
-void Pair::init_list(int /*which*/, NeighList *ptr)
+void Pair::init_list(int which, NeighList *ptr)
 {
   list = ptr;
 }
@@ -1740,6 +1740,18 @@ void Pair::init_bitmap(double inner, double outer, int ntablebits,
 
 /* ---------------------------------------------------------------------- */
 
+void Pair::pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]) {
+  int m = 0;
+  for (int k=0; k<3; k++) {
+    phiTensor[m] = fforce;
+    for (int l=k; l<3; l++) {
+      if (l>k) phiTensor[m] = 0;
+      phiTensor[m++] += delr[k]*delr[l] * dfac;
+    }
+  }
+}
+/* ---------------------------------------------------------------------- */
+
 double Pair::memory_usage()
 {
   double bytes = comm->nthreads*maxeatom * sizeof(double);
diff --git a/src/pair.h b/src/pair.h
index c1a9e6eef8..a9506480be 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -145,6 +145,16 @@ class Pair : protected Pointers {
     return 0.0;
   }
 
+  void pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]);
+
+  virtual double single2(int, int, int, int,
+                        double, double[3], double, double,
+                        double& fforce, double d2u[6]) {
+    fforce = 0.0;
+    for (int i=0; i<6; i++) d2u[i] = 0;
+    return 0.0;
+  }
+
   virtual void settings(int, char **) = 0;
   virtual void coeff(int, char **) = 0;
 
@@ -207,10 +217,6 @@ class Pair : protected Pointers {
 
   typedef union {int i; float f;} union_int_float_t;
 
-  // Accessor for the user-intel package to determine virial calc for hybrid
-
-  inline int fdotr_is_set() const { return vflag_fdotr; }
-
  protected:
   int vflag_fdotr;
   int maxeatom,maxvatom;
diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp
index 17c789bcee..4cf8d6d3db 100644
--- a/src/pair_lj_smooth_linear.cpp
+++ b/src/pair_lj_smooth_linear.cpp
@@ -326,9 +326,9 @@ void PairLJSmoothLinear::read_restart_settings(FILE *fp)
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype,
+double PairLJSmoothLinear::single(int i, int j, int itype, int jtype,
                                   double rsq,
-                                  double /*factor_coul*/, double factor_lj,
+                                  double factor_coul, double factor_lj,
                                   double &fforce)
 {
   double r2inv,r6inv,forcelj,philj,r,rinv;
@@ -347,3 +347,26 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype,
 
   return factor_lj*philj;
 }
+
+double PairLJSmoothLinear::single2(int i, int j, int itype, int jtype, double rsq,
+                         double delr[3], double factor_coul, double factor_lj,
+                         double &fforce, double d2u[6])
+{
+  double r2inv,r6inv,forcelj,philj,r,rinv;
+
+  r2inv = 1.0/rsq;
+  r6inv = r2inv*r2inv*r2inv;
+  rinv  = sqrt(r2inv);
+  r     = sqrt(rsq);
+  forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]);
+  forcelj = rinv*forcelj - dljcut[itype][jtype];
+  fforce = factor_lj*forcelj*rinv;
+
+  philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]);
+  philj = philj - ljcut[itype][jtype]
+                + (r-cut[itype][jtype])*dljcut[itype][jtype];
+
+  double d2r = factor_lj * r6inv * (13.0*lj1[itype][jtype]*r6inv - 7.0*lj2[itype][jtype])/rsq;
+  pairTensor(fforce, -(fforce + d2r) / rsq, delr, d2u);
+  return factor_lj*philj;
+}
diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h
index c18c442a18..9cee9f2951 100644
--- a/src/pair_lj_smooth_linear.h
+++ b/src/pair_lj_smooth_linear.h
@@ -38,6 +38,7 @@ class PairLJSmoothLinear : public Pair {
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
   double single(int, int, int, int, double, double, double, double &);
+  double single2(int, int, int, int, double, double[3], double, double, double&, double[6]);
 
  protected:
   double cut_global;

From 29cd4eb5b6584d62dfc331ad9e58343264334b62 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Thu, 8 Nov 2018 12:03:51 -0500
Subject: [PATCH 018/760] Add HMA compute

---
 doc/src/compute.txt     |  71 +-----
 doc/src/compute_hma.txt | 147 +++++++++++++
 doc/src/computes.txt    |   9 +-
 src/compute_hma.cpp     | 470 ++++++++++++++++++++++++++++++++++++++++
 src/compute_hma.h       |  66 ++++++
 5 files changed, 689 insertions(+), 74 deletions(-)
 create mode 100644 doc/src/compute_hma.txt
 create mode 100644 src/compute_hma.cpp
 create mode 100644 src/compute_hma.h

diff --git a/doc/src/compute.txt b/doc/src/compute.txt
index 857795ffe5..676c00d7a5 100644
--- a/doc/src/compute.txt
+++ b/doc/src/compute.txt
@@ -173,65 +173,43 @@ There are also additional accelerated compute styles included in the
 LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs.
 The individual style names on the "Commands
 compute"_Commands_compute.html doc page are followed by one or more of
-(g,i,k,o,t) to indicate which accelerated styles exist.
+(g,i,k,o,t) to indicate which accerlerated styles exist.
 
-"ackland/atom"_compute_ackland_atom.html - 
 "aggregate/atom"_compute_cluster_atom.html - aggregate ID for each atom
-"angle"_compute_angle.html - 
-"angle/local"_compute_angle_local.html - 
 "angle/local"_compute_bond_local.html - theta and energy of each angle
 "angmom/chunk"_compute_angmom_chunk.html - angular momentum for each chunk
-"basal/atom"_compute_basal_atom.html - 
 "body/local"_compute_body_local.html - attributes of body sub-particles
 "bond"_compute_bond.html - values computed by a bond style
 "bond/local"_compute_bond_local.html - distance and energy of each bond
 "centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom
 "chunk/atom"_compute_chunk_atom.html - assign chunk IDs to each atom
-"chunk/spread/atom"_compute_chunk_spread_atom.html - spreads chunk values to each atom in chunk
 "cluster/atom"_compute_cluster_atom.html - cluster ID for each atom
 "cna/atom"_compute_cna_atom.html - common neighbor analysis (CNA) for each atom
-"cnp/atom"_compute_cnp_atom.html - 
 "com"_compute_com.html - center-of-mass of group of atoms
 "com/chunk"_compute_com_chunk.html - center-of-mass for each chunk
 "contact/atom"_compute_contact_atom.html - contact count for each spherical particle
 "coord/atom"_compute_coord_atom.html - coordination number for each atom
 "damage/atom"_compute_damage_atom.html - Peridynamic damage for each atom
-"dihedral"_compute_dihedral.html - 
 "dihedral/local"_compute_dihedral_local.html - angle of each dihedral
 "dilatation/atom"_compute_dilatation_atom.html - Peridynamic dilatation for each atom
-"dipole/chunk"_compute_dipole_chunk.html - 
 "displace/atom"_compute_displace_atom.html - displacement of each atom
-"dpd"_compute_dpd.html - 
-"dpd/atom"_compute_dpd_atom.html - 
-"edpd/temp/atom"_compute_edpd_temp_atom.html - 
-"entropy/atom"_compute_entropy_atom.html - 
 "erotate/asphere"_compute_erotate_asphere.html - rotational energy of aspherical particles
 "erotate/rigid"_compute_erotate_rigid.html - rotational energy of rigid bodies
 "erotate/sphere"_compute_erotate_sphere.html - rotational energy of spherical particles
 "erotate/sphere/atom"_compute_erotate_sphere.html - rotational energy for each spherical particle
-"erotate/sphere/atom"_compute_erotate_sphere_atom.html - 
 "event/displace"_compute_event_displace.html - detect event on atom displacement
-"fep"_compute_fep.html - 
-"force/tally"_compute_tally.html - 
 "fragment/atom"_compute_cluster_atom.html - fragment ID for each atom
-"global/atom"_compute_global_atom.html - 
 "group/group"_compute_group_group.html - energy/force between two groups of atoms
 "gyration"_compute_gyration.html - radius of gyration of group of atoms
 "gyration/chunk"_compute_gyration_chunk.html - radius of gyration for each chunk
 "heat/flux"_compute_heat_flux.html - heat flux through a group of atoms
-"heat/flux/tally"_compute_tally.html - 
 "hexorder/atom"_compute_hexorder_atom.html - bond orientational order parameter q6
-"improper"_compute_improper.html - 
+"hma"_compute_hma.html - harmonically mapped averaging for atomic crystals
 "improper/local"_compute_improper_local.html - angle of each improper
 "inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk
 "ke"_compute_ke.html - translational kinetic energy
 "ke/atom"_compute_ke_atom.html - kinetic energy for each atom
-"ke/atom/eff"_compute_ke_atom_eff.html - 
-"ke/eff"_compute_ke_eff.html - 
 "ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies
-"meso/e/atom"_compute_meso_e_atom.html - 
-"meso/rho/atom"_compute_meso_rho_atom.html - 
-"meso/t/atom"_compute_meso_t_atom.html - 
 "msd"_compute_msd.html - mean-squared displacement of group of atoms
 "msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk
 "msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms
@@ -241,77 +219,36 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "pair/local"_compute_pair_local.html - distance/energy/force of each pairwise interaction
 "pe"_compute_pe.html - potential energy
 "pe/atom"_compute_pe_atom.html - potential energy for each atom
-"pe/mol/tally"_compute_tally.html - 
-"pe/tally"_compute_tally.html - 
 "plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom
 "pressure"_compute_pressure.html - total pressure and pressure tensor
-"pressure/cylinder"_compute_pressure_cylinder.html - 
-"pressure/uef"_compute_pressure_uef.html - 
 "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays
-"property/chunk"_compute_property_chunk.html - extract various per-chunk attributes
 "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays
-"ptm/atom"_compute_ptm_atom.html - 
+"property/chunk"_compute_property_chunk.html - extract various per-chunk attributes
 "rdf"_compute_rdf.html - radial distribution function g(r) histogram of group of atoms
 "reduce"_compute_reduce.html - combine per-atom quantities into a single global value
-"reduce/chunk"_compute_reduce_chunk.html - reduce per-atom quantities within each chunk
 "reduce/region"_compute_reduce.html - same as compute reduce, within a region
 "rigid/local"_compute_rigid_local.html - extract rigid body attributes
-"saed"_compute_saed.html - 
 "slice"_compute_slice.html - extract values from global vector or array
-"smd/contact/radius"_compute_smd_contact_radius.html - 
-"smd/damage"_compute_smd_damage.html - 
-"smd/hourglass/error"_compute_smd_hourglass_error.html - 
-"smd/internal/energy"_compute_smd_internal_energy.html - 
-"smd/plastic/strain"_compute_smd_plastic_strain.html - 
-"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html - 
-"smd/rho"_compute_smd_rho.html - 
-"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html - 
-"smd/tlsph/dt"_compute_smd_tlsph_dt.html - 
-"smd/tlsph/num/neighs"_compute_smd_tlsph_num_neighs.html - 
-"smd/tlsph/shape"_compute_smd_tlsph_shape.html - 
-"smd/tlsph/strain"_compute_smd_tlsph_strain.html - 
-"smd/tlsph/strain/rate"_compute_smd_tlsph_strain_rate.html - 
-"smd/tlsph/stress"_compute_smd_tlsph_stress.html - 
-"smd/triangle/vertices"_compute_smd_triangle_vertices.html -
-"smd/triangle/vertices"_compute_smd_triangle_vertices.html - 
-"smd/ulsph/num/neighs"_compute_smd_ulsph_num_neighs.html - 
-"smd/ulsph/strain"_compute_smd_ulsph_strain.html - 
-"smd/ulsph/strain/rate"_compute_smd_ulsph_strain_rate.html - 
-"smd/ulsph/stress"_compute_smd_ulsph_stress.html - 
-"smd/vol"_compute_smd_vol.html - 
 "sna/atom"_compute_sna_atom.html - calculate bispectrum coefficients for each atom
 "snad/atom"_compute_sna_atom.html - derivative of bispectrum coefficients for each atom
 "snav/atom"_compute_sna_atom.html - virial contribution from bispectrum coefficients for each atom
-"spin"_compute_spin.html - 
 "stress/atom"_compute_stress_atom.html - stress tensor for each atom
-"stress/mop"_compute_stress_mop.html - 
-"stress/mop/profile"_compute_stress_mop.html - 
-"stress/tally"_compute_tally.html - 
-"tdpd/cc/atom"_compute_tdpd_cc_atom.html - 
 "temp"_compute_temp.html - temperature of group of atoms
 "temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles
 "temp/body"_compute_temp_body.html - temperature of body particles
 "temp/chunk"_compute_temp_chunk.html - temperature of each chunk
 "temp/com"_compute_temp_com.html - temperature after subtracting center-of-mass velocity
-"temp/cs"_compute_temp_cs.html - 
 "temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity
-"temp/deform/eff"_compute_temp_deform_eff.html - 
-"temp/drude"_compute_temp_drude.html - 
-"temp/eff"_compute_temp_eff.html - 
 "temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity
 "temp/profile"_compute_temp_profile.html - temperature excluding a binned velocity profile
 "temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component
 "temp/region"_compute_temp_region.html - temperature of a region of atoms
-"temp/region/eff"_compute_temp_region_eff.html - 
-"temp/rotate"_compute_temp_rotate.html - 
 "temp/sphere"_compute_temp_sphere.html - temperature of spherical particles
-"temp/uef"_compute_temp_uef.html - 
 "ti"_compute_ti.html - thermodynamic integration free energy values
 "torque/chunk"_compute_torque_chunk.html - torque applied on each chunk
 "vacf"_compute_vacf.html - velocity-autocorrelation function of group of atoms
 "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk
-"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom
-"xrd"_compute_xrd.html - :ul
+"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom :ul
 
 [Restrictions:] none
 
diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt
new file mode 100644
index 0000000000..f71ddc9e2e
--- /dev/null
+++ b/doc/src/compute_hma.txt
@@ -0,0 +1,147 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute hma command :h3
+
+[Syntax:]
+
+compute ID group-ID hma temp-ID keyword ... :pre
+
+ID, group-ID are documented in "compute"_compute.html command :l
+hma = style name of this compute command :l
+temp-ID = ID of fix that specifies the set temperature during canonical simulation :l
+keyword = {anharmonic} {u} {p Pharm} {cv} :l
+  {anharmonic} = compute will return anharmonic property values
+  {u} = compute will return potential energy
+  {p} = compute will return pressure.  the following keyword must be the difference between the harmonic pressure and lattice pressure as described below
+  {cv} = compute will return the heat capacity :pre
+:ule
+
+[Examples:]
+
+compute 2 all hma 1 u
+compute 2 all hma 1 anharmonic u p 0.9
+compute 2 all hma 1 u cv :pre
+
+
+
+[Description:]
+
+Define a computation that calculates the properties of a solid (potential
+energy, pressure or heat capacity), using the harmonically-mapped averaging
+(HMA) method. 
+This command yields much higher precision than the equivalent compute commands
+("compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html, etc.)
+commands during a canonical simulation of an atomic crystal.
+
+
+In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble
+averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination 
+by noise produced by the already-known harmonic behavior. 
+A detailed description of this method can be found in ("Moustafa"_#hma-Moustafa). The potential energy is computed by the formula:
+
+\begin\{equation\}
+\left< U\right>_\{HMA\} = \frac\{d(N-1)\}\{2\beta\}  + \left< U + \frac\{1\}\{2\} F\bullet\Delta r \right>
+\end\{equation\}
+
+where \(N\) is the number of atoms in the system, \(\beta\) is the reciprocal of the thermodynamic temperature, \(d\) is the
+dimensionality of the system (2 or 3 for 2d/3d), \(F\bullet\Delta r\) is the sum of dot products of the 
+atomic force vectors and displacement (from lattice sites) vectors, and \(U\) is the sum of 
+pair, bond, angle, dihedral, improper, kspace (long-range), and fix energies. 
+
+The pressure is computed by the formula:
+
+\begin\{equation\}
+\left< P\right>_\{HMA\} = \Delta \hat P + \left< P_\{vir\} + \frac\{\beta \Delta \hat P - \rho\}\{d(N-1)\} F\bullet\Delta r \right>
+\end\{equation\}
+
+where \(\rho\) is the number density of the system, \(\Delta \hat P\) is the
+difference between theh harmonic and lattice pressure, and \(P_\{vir\}\) is
+the virial pressure computed as the sum of pair, bond, angle, dihedral,
+improper, kspace (long-range), and fix contributions to the force on each
+atom.  Although the method will work for any value of \(\Delta \hat P\)
+specified (use pressure "units"_units.html), the precision of the resultant
+pressure is sensitive to \(\Delta \hat P\); the precision tends to be
+best when \(\Delta \hat P\) is the actual the difference between the lattice
+pressure and harmonic pressure.
+
+\begin\{equation\}
+\left<C_V \right>_\{HMA\} = \frac\{d k_B (N-1)\}\{2\} + \beta \left( \left<
+U_\{HMA\}^2 \right> - \left<U_\{HMA\}\right>^2 \right)/T + \frac\{1\}\{4 T\}
+\left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right>
+\end\{equation\}
+
+where \(\Phi\) is the Hessian of second derivatives. The compute hma command
+computes the full expression for \(C_V\) except for the
+\(\left<U_\{HMA\}^2\right>^2\) in the variance term, which can be obtained by
+passing the {u} keyword; you must add this extra contribution to the \(C_V\)
+value reported by this compute.  The variance term can cause significant
+roundoff error when computing \(C_V\).  To address this, the {anharmonic}
+keyword can be passed and/or the output format can be speicified with more
+digits.
+
+thermo_modify format float '%22.15e' :pre
+
+The {anharmonic} keyword will instruct the compute to return anharmonic
+properties rather than the full properties (lattice, harmonic and anharmonic).
+When using this keyword, the compute must be first active (it must be included
+via a "thermo_style custom"_thermo_style.html command) while the atoms are
+still at their lattice sites (before equilibration).
+
+The temp-ID specified with compute hma command should be same as the fix-ID of Nose-Hoover ("fix nvt"_fix_nh.html) or 
+Berendsen ("fix temp/berendsen"_fix_temp_berendsen.html) thermostat used for the simulation. While using this command, Langevin thermostat 
+("fix langevin"_fix_langevin.html) 
+should be avoided as its extra forces interfere with the HMA implementation. 
+
+ 
+
+NOTE: Compute hma command should be used right after the energy minimization, when the atoms are at their lattice sites. 
+The simulation should not be started before this command has been used in the input script.
+
+
+The following example illustrates the placement of this command in the input script:
+
+
+min_style cg 
+minimize 1e-35 1e-15 50000 500000 
+compute 1 all hma thermostatid u
+fix thermostatid all nvt temp 600.0 600.0 100.0 :pre  
+
+
+
+NOTE: Compute hma should be used when the atoms of the solid do not diffuse. Diffusion will reduce the precision in the potential energy computation.
+
+ 
+NOTE: The "fix_modify energy yes"_fix_modify.html command must also be specified if a fix is to contribute potential energy to this command.
+
+:line
+
+[Output info:]
+
+This compute calculates a global vector that includes the n properties
+requested as arguments to the command (the potential energy, pressure or heat
+capacity).  The elements of the vector can be accessed by indices 1-n by any
+command that uses global vector values as input.  See the "Howto
+output"_Howto_output.html doc page for an overview of LAMMPS output options.
+
+The vector values calculated by this compute are "extensive".  The
+scalar value will be in energy "units"_units.html.
+
+[Restrictions:] Usage restricted to canonical (NVT) ensemble simulation only.
+
+[Related commands:]
+
+"compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html
+
+[Default:] none
+
+:line
+
+:link(hma-Moustafa)
+[(Moustafa)] Sabry G. Moustafa, Andrew J. Schultz, and David A. Kofke, {Very fast averaging of thermal properties of crystals by molecular simulation}, 
+"Phys. Rev. E \[92\], 043303 (2015)"_https://link.aps.org/doi/10.1103/PhysRevE.92.043303
diff --git a/doc/src/computes.txt b/doc/src/computes.txt
index 926b8da222..c636633b38 100644
--- a/doc/src/computes.txt
+++ b/doc/src/computes.txt
@@ -6,7 +6,6 @@ Computes :h1
    :maxdepth: 1
 
    compute_ackland_atom
-   compute_adf
    compute_angle
    compute_angle_local
    compute_angmom_chunk
@@ -16,7 +15,6 @@ Computes :h1
    compute_bond_local
    compute_centro_atom
    compute_chunk_atom
-   compute_chunk_spread_atom
    compute_cluster_atom
    compute_cna_atom
    compute_cnp_atom
@@ -46,6 +44,7 @@ Computes :h1
    compute_gyration_chunk
    compute_heat_flux
    compute_hexorder_atom
+   compute_hma
    compute_improper
    compute_improper_local
    compute_inertia_chunk
@@ -68,15 +67,12 @@ Computes :h1
    compute_pe_atom
    compute_plasticity_atom
    compute_pressure
-   compute_pressure_cylinder
    compute_pressure_uef
    compute_property_atom
    compute_property_chunk
    compute_property_local
-   compute_ptm_atom
    compute_rdf
    compute_reduce
-   compute_reduce_chunk
    compute_rigid_local
    compute_saed
    compute_slice
@@ -94,7 +90,7 @@ Computes :h1
    compute_smd_tlsph_strain
    compute_smd_tlsph_strain_rate
    compute_smd_tlsph_stress
-   compute_smd_triangle_vertices
+   compute_smd_triangle_mesh_vertices
    compute_smd_ulsph_num_neighs
    compute_smd_ulsph_strain
    compute_smd_ulsph_strain_rate
@@ -103,7 +99,6 @@ Computes :h1
    compute_sna_atom
    compute_spin
    compute_stress_atom
-   compute_stress_mop
    compute_tally
    compute_tdpd_cc_atom
    compute_temp
diff --git a/src/compute_hma.cpp b/src/compute_hma.cpp
new file mode 100644
index 0000000000..ac976080ce
--- /dev/null
+++ b/src/compute_hma.cpp
@@ -0,0 +1,470 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <math.h>
+#include <string.h>
+#include "compute_hma.h"
+#include "atom.h"
+#include "update.h"
+#include "force.h"
+#include "pair.h"
+#include "bond.h"
+#include "angle.h"
+#include "dihedral.h"
+#include "improper.h"
+#include "kspace.h"
+#include "group.h"
+#include "domain.h"
+#include "modify.h"
+#include "fix.h"
+#include "fix_store.h"
+#include "memory.h"
+#include "error.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "neigh_list.h"
+
+#include <vector>
+
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg), id_temp(NULL), deltaR(NULL)
+{
+  if (narg < 4) error->all(FLERR,"Illegal compute hma command");                    
+  if (igroup) error->all(FLERR,"Compute hma must use group all");
+  if (strcmp(arg[3],"NULL") == 0) {error->all(FLERR,"fix ID specifying the set temperature of canonical simulation is required");}       
+  else {
+    int n = strlen(arg[3]) + 1;                  
+    id_temp = new char[n];   
+    strcpy(id_temp,arg[3]);                         
+  }
+ 
+  create_attribute = 1;                  
+  extscalar = 1;                         
+  timeflag = 1;                         
+
+// (from compute displace/atom) create a new fix STORE style  
+// our new fix's id (id_fix)= compute-ID + COMPUTE_STORE 
+// our new fix's group = same as compute group
+
+  int n = strlen(id) + strlen("_COMPUTE_STORE") + 1;
+  id_fix = new char[n];
+  strcpy(id_fix,id);
+  strcat(id_fix,"_COMPUTE_STORE");
+
+  char **newarg = new char*[6];     
+  newarg[0] = id_fix;
+  newarg[1] = group->names[igroup];
+  newarg[2] = (char *) "STORE";              
+  newarg[3] = (char *) "peratom";
+  newarg[4] = (char *) "1";
+  newarg[5] = (char *) "3";
+  modify->add_fix(6,newarg);        
+  fix = (FixStore *) modify->fix[modify->nfix-1];    
+ 
+  delete [] newarg;                               
+
+  // calculate xu,yu,zu for fix store array
+  // skip if reset from restart file
+
+  if (fix->restart_reset) fix->restart_reset = 0;   
+  else {
+    double **xoriginal = fix->astore;            
+    double **x = atom->x;
+    imageint *image = atom->image;
+    int nlocal = atom->nlocal;
+
+    for (int i = 0; i < nlocal; i++)
+      domain->unmap(x[i],image[i],xoriginal[i]);          
+  }
+
+  vector_flag = 1;
+  extvector = -1;
+  comm_forward = 0; // 3 if 2nd derivative needed
+
+  computeU = computeP = computeCv = -1;
+  returnAnharmonic = 0;
+  std::vector<int> extvec;
+  for (int iarg=4; iarg<narg; iarg++) {
+    if (!strcasecmp(arg[iarg], "u")) {
+      computeU = extvec.size();
+      extvec.push_back(1);
+    }
+    else if (!strcasecmp(arg[iarg], "p")) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix hma command");
+      computeP = extvec.size();
+      deltaPcap = force->numeric(FLERR, arg[iarg+1]);
+      extvec.push_back(0);
+      iarg++;
+    }
+    else if (!strcasecmp(arg[iarg], "cv")) {
+      computeCv = extvec.size();
+      comm_forward = 3;
+      extvec.push_back(1);
+    }
+    else if (!strcasecmp(arg[iarg], "anharmonic")) {
+      returnAnharmonic = -1;
+    }
+    else {
+      error->all(FLERR,"Illegal fix hma command");
+    }
+  }
+
+  if (extvec.size() == 0) {
+    error->all(FLERR,"Illegal fix hma command");
+  }
+  size_vector = extvec.size();
+  memory->create(vector, size_vector, "hma::vector");
+  extlist = new int[size_vector];
+  for (int i=0; i<size_vector; i++) {
+    extlist[i] = extvec[i];
+  }
+
+  if (computeU>-1 || computeCv>-1) {
+   peflag = 1;                             
+  }
+  if (computeP>-1) {
+    pressflag = 1;
+  }
+
+  nmax = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeHMA::~ComputeHMA()
+{
+  // check nfix in case all fixes have already been deleted
+  if (modify->nfix) modify->delete_fix(id_fix);
+
+  delete [] id_fix;
+  delete [] id_temp;
+  delete [] extlist;
+  memory->destroy(vector);
+  memory->destroy(deltaR);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeHMA::init() {
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->pair = 0; 
+  neighbor->requests[irequest]->compute = 1; 
+  neighbor->requests[irequest]->occasional = 1; 
+}
+
+void ComputeHMA::init_list(int id, NeighList *ptr) {
+  list = ptr;
+}
+
+void ComputeHMA::setup()
+{
+  int dummy=0;
+  int ifix = modify->find_fix(id_temp);
+  if (ifix < 0) error->all(FLERR,"Could not find compute hma temperature ID");
+  double * temperat = (double *) modify->fix[ifix]->extract("t_target",dummy);      
+  if (temperat==NULL) error->all(FLERR,"Could not find compute hma temperature ID");
+  finaltemp = * temperat;       
+
+
+  // set fix which stores original atom coords
+
+  int ifix2 = modify->find_fix(id_fix);
+  if (ifix2 < 0) error->all(FLERR,"Could not find compute hma ID");
+  fix = (FixStore *) modify->fix[ifix2];             
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeHMA::compute_vector()
+{
+  invoked_vector = update->ntimestep;         
+
+// dx,dy,dz = displacement of atom from original position
+  // original unwrapped position is stored by fix
+  // for triclinic, need to unwrap current atom coord via h matrix
+
+  // grow deltaR array if necessary
+
+  if (comm_forward>0 && atom->nmax > nmax) {
+    memory->destroy(deltaR);
+    nmax = atom->nmax;
+    memory->create(deltaR,nmax,3,"hma:deltaR");
+  }
+
+  double **xoriginal = fix->astore;
+  double fdr = 0.0;
+  double **x = atom->x;
+  double **f = atom->f;
+
+  imageint *image = atom->image;
+  int nlocal = atom->nlocal;
+
+  double *h = domain->h;
+  double xprd = domain->xprd;   
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+
+  double u = 0.0;
+  if (computeU>-1 || computeCv>-1) {
+    if (force->pair) u += force->pair->eng_vdwl + force->pair->eng_coul;
+    if (force->bond) u += force->bond->energy;
+    if (force->angle) u += force->angle->energy;
+    if (force->dihedral) u += force->dihedral->energy;
+    if (force->improper) u += force->improper->energy;
+  }
+
+  int dimension = domain->dimension;
+  double p = 0, vol = 0;
+  if (computeP>-1) {
+    p = virial_compute(dimension);
+    vol = xprd * yprd;
+    if (dimension == 3) vol *= zprd;
+    p *= force->nktv2p / (dimension*vol);
+    if (returnAnharmonic == -1) {
+      pLat = p;
+    }
+  }
+
+  if (domain->triclinic == 0) {
+    for (int i = 0; i < nlocal; i++) {
+      int xbox = (image[i] & IMGMASK) - IMGMAX;
+      int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
+      int zbox = (image[i] >> IMG2BITS) - IMGMAX;
+      double dx = x[i][0] + xbox*xprd - xoriginal[i][0];
+      double dy = x[i][1] + ybox*yprd - xoriginal[i][1];
+      double dz = x[i][2] + zbox*zprd - xoriginal[i][2];
+      if (comm_forward>0) {
+        deltaR[i][0] = dx;
+        deltaR[i][1] = dy;
+        deltaR[i][2] = dz;
+      }
+      fdr += dx*f[i][0] + dy*f[i][1] + dz*f[i][2];
+    }
+  }
+  else {
+    for (int i = 0; i < nlocal; i++) {
+      int xbox = (image[i] & IMGMASK) - IMGMAX;
+      int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
+      int zbox = (image[i] >> IMG2BITS) - IMGMAX;
+      double dx = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox - xoriginal[i][0];
+      double dy = x[i][1] + h[1]*ybox + h[3]*zbox - xoriginal[i][1];
+      double dz = x[i][2] + h[2]*zbox - xoriginal[i][2];
+      if (comm_forward>0) {
+        deltaR[i][0] = dx;
+        deltaR[i][1] = dy;
+        deltaR[i][2] = dz;
+      }
+      fdr += ((dx*f[i][0])+(dy*f[i][1])+(dz*f[i][2]));
+    }
+  }
+
+  double phiSum = 0.0;
+  if (computeCv>-1) {
+    comm->forward_comm_compute(this);
+    int *type = atom->type;
+    double** cutsq = force->pair->cutsq;
+    if (force->pair) {
+      double **x = atom->x;
+      double **f = atom->f;
+      int *type = atom->type;
+      int nlocal = atom->nlocal;
+      double *special_lj = force->special_lj;
+      double *special_coul = force->special_coul;
+      int newton_pair = force->newton_pair;
+
+      if (update->firststep == update->ntimestep) neighbor->build_one(list,1);
+      else neighbor->build_one(list);
+      int inum = list->inum;
+      int *ilist = list->ilist;
+      int *numneigh = list->numneigh;
+      int **firstneigh = list->firstneigh;
+
+      for (int ii = 0; ii < inum; ii++) {
+        int i = ilist[ii];
+        double fac = (newton_pair || i < nlocal) ? 1.0 : 0.5;
+        double* ix = x[i];
+        int itype = type[i];
+        int *jlist = firstneigh[i];
+        int jnum = numneigh[i];
+        double *idr = deltaR[i];
+        for (int jj = 0; jj < jnum; jj++) {
+          int j = jlist[jj];
+          if (!newton_pair && j>=nlocal) fac -= 0.5;
+          double factor_lj = special_lj[sbmask(j)];
+          double factor_coul = special_coul[sbmask(j)];
+          j &= NEIGHMASK;
+          double* jx = x[j];
+          double delr[3];
+          delr[0] = ix[0] - jx[0];
+          delr[1] = ix[1] - jx[1];
+          delr[2] = ix[2] - jx[2];
+          double rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2];
+          int jtype = type[j];
+          if (rsq < cutsq[itype][jtype]) {
+            double* jdr = deltaR[j];
+            double fforce, d2u[6];
+            force->pair->single2(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u);
+            int m = 0;
+            for (int k=0; k<3; k++) {
+              double a = fac;
+              for (int l=k; l<3; l++) {
+                phiSum += a*(idr[k]*jdr[l]+jdr[k]*idr[l])*d2u[m];
+                phiSum -= a*(idr[k]*idr[l]*d2u[m] + jdr[k]*jdr[l]*d2u[m]);
+                m++;
+                if (k==l) a *= 2;
+              }
+            }
+          }
+        }
+      }
+    }
+  }
+
+//adding PE for this processor
+ 
+//adding the energies of all processors
+
+  double fdrTotal;
+  MPI_Allreduce(&fdr,&fdrTotal,1,MPI_DOUBLE,MPI_SUM,world);
+  double uTotal;
+  if (computeU>-1 || computeCv>-1) {
+    MPI_Allreduce(&u,&uTotal,1,MPI_DOUBLE,MPI_SUM,world);
+    if (returnAnharmonic == -1) {
+      uLat = uTotal;
+    }
+    if (computeU>-1) {
+      if (returnAnharmonic) {
+        vector[computeU] = uTotal - uLat + 0.5*fdrTotal;
+      }
+      else {
+        vector[computeU] = uTotal + 0.5*fdrTotal + 0.5*dimension*(atom->natoms - 1)*force->boltz*finaltemp;
+      }
+    }
+  }
+
+  if (computeP>-1) {
+    double fv = ((deltaPcap)-(force->boltz*finaltemp*force->nktv2p*atom->natoms/vol))/(force->boltz*finaltemp*dimension*(atom->natoms - 1));
+    if (returnAnharmonic) {
+      vector[computeP] = p - pLat + (fv*fdrTotal);
+    }
+    else {
+      vector[computeP] = p + (fv*fdrTotal) + deltaPcap;
+    }
+  }
+
+  if (computeCv>-1) {
+    if (computeU==-1) MPI_Allreduce(&u,&uTotal,1,MPI_DOUBLE,MPI_SUM,world);
+    double buTot;
+    if (returnAnharmonic) {
+      buTot = (uTotal - uLat + 0.5*fdrTotal)/finaltemp;
+    }
+    else {
+      buTot = (uTotal + 0.5*fdrTotal)/finaltemp + 0.5*dimension*(atom->natoms - 1)*force->boltz;
+    }
+    double one = -0.25*(fdr + phiSum)/finaltemp;
+    double Cv;
+    MPI_Allreduce(&one,&Cv,1,MPI_DOUBLE,MPI_SUM,world);
+    vector[computeCv] = Cv + buTot*buTot;
+    if (!returnAnharmonic) {
+      vector[computeCv] += 0.5*dimension*(atom->natoms-1);
+    }
+  }
+  if (returnAnharmonic == -1) {
+    returnAnharmonic = 1;
+  }
+}
+
+double ComputeHMA::virial_compute(int n) {
+  double v = 0;
+
+  // sum contributions to virial from forces and fixes
+
+  if (force->pair) v += sumVirial(n, force->pair->virial);
+  if (force->bond) v += sumVirial(n, force->bond->virial);
+  if (force->angle) v += sumVirial(n, force->angle->virial);
+  if (force->dihedral) v += sumVirial(n, force->dihedral->virial);
+  if (force->improper) v += sumVirial(n, force->improper->virial);
+  for (int i = 0; i < modify->nfix; i++)
+    if (modify->fix[i]->thermo_virial) v += sumVirial(n, modify->fix[i]->virial);
+
+  // sum virial across procs
+
+  double virial;
+  MPI_Allreduce(&v,&virial,1,MPI_DOUBLE,MPI_SUM,world);
+
+  // KSpace virial contribution is already summed across procs
+
+  if (force->kspace)
+    for (int i = 0; i < n; i++) virial += force->kspace->virial[i];
+  return virial;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int ComputeHMA::pack_forward_comm(int n, int *list, double *buf,
+                                        int pbc_flag, int *pbc)
+{
+  double **xoriginal = fix->astore;
+  imageint *image = atom->image;
+  double **x = atom->x;
+  double *h = domain->h;
+  double xprd = domain->xprd;   
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+
+  int m = 0;
+  for (int ii = 0; ii < n; ii++) {
+    int i = list[ii];
+    buf[m++] = deltaR[i][0];
+    buf[m++] = deltaR[i][1];
+    buf[m++] = deltaR[i][2];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeHMA::unpack_forward_comm(int n, int first, double *buf)
+{
+  double **xoriginal = fix->astore;
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    deltaR[i][0] = buf[m++];
+    deltaR[i][1] = buf[m++];
+    deltaR[i][2] = buf[m++];
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   initialize one atom's storage values, called when atom is created
+------------------------------------------------------------------------- */
+
+void ComputeHMA::set_arrays(int i)
+{
+  double **xoriginal = fix->astore;
+  double **x = atom->x;
+  xoriginal[i][0] = x[i][0];
+  xoriginal[i][1] = x[i][1];
+  xoriginal[i][2] = x[i][2];
+}
diff --git a/src/compute_hma.h b/src/compute_hma.h
new file mode 100644
index 0000000000..f40103c3c4
--- /dev/null
+++ b/src/compute_hma.h
@@ -0,0 +1,66 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(HMA,ComputeHMA)
+
+#else
+
+#ifndef LMP_COMPUTE_HMA_H
+#define LMP_COMPUTE_HMA_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeHMA : public Compute {
+ public:
+  ComputeHMA(class LAMMPS *, int, char **);
+  ~ComputeHMA();
+  void setup();
+  void init();
+  void init_list(int, class NeighList *);
+  void compute_vector();
+  void set_arrays(int);
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+
+ private:
+  int nmax;
+  int atomsingroup;
+  char *id_fix;
+  char *id_temp;
+  double finaltemp;
+  class FixStore *fix;
+  double boltz, nktv2p, inv_volume;
+  double deltaPcap;
+  double virial_compute(int);
+  static double sumVirial(int n, double* v) {
+    double x = 0;
+    for (int i=0; i<n; i++) x += v[i];
+    return x;
+  }
+  int computeU, computeP, computeCv;
+  class NeighList *list; // half neighbor list
+  double **deltaR;
+  int returnAnharmonic;
+  double uLat, pLat;
+};
+
+}
+
+#endif
+#endif
+
+ 

From 9727fdc47305b9ce29ec099a6a1d138892e38898 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Thu, 8 Nov 2018 16:17:43 -0700
Subject: [PATCH 019/760] Commit JT 110818 - correct bug (match ewald/disp
 results for vir) - started correct mag. part

---
 examples/SPIN/pppm_spin/data.2            | 13 ++++
 examples/SPIN/pppm_spin/in.spin.2         | 75 +++++++++++++++++++++
 examples/SPIN/pppm_spin/in.spin.cut_comp  | 72 +++++++++++++++++++++
 examples/SPIN/pppm_spin/in.spin.pppm_spin | 10 +--
 src/KSPACE/ewald_dipole.cpp               | 28 ++++----
 src/KSPACE/ewald_dipole_spin.cpp          | 30 +++++----
 src/SPIN/pair_spin_dipolar_cut.cpp        | 79 +++++++++++------------
 7 files changed, 233 insertions(+), 74 deletions(-)
 create mode 100644 examples/SPIN/pppm_spin/data.2
 create mode 100644 examples/SPIN/pppm_spin/in.spin.2
 create mode 100644 examples/SPIN/pppm_spin/in.spin.cut_comp

diff --git a/examples/SPIN/pppm_spin/data.2 b/examples/SPIN/pppm_spin/data.2
new file mode 100644
index 0000000000..426e3a9cb4
--- /dev/null
+++ b/examples/SPIN/pppm_spin/data.2
@@ -0,0 +1,13 @@
+RANDOM INITIALIZATION FOR STOCKMAYER FLUID
+2     atoms
+1     atom types
+
+     -3.0   3.0  xlo xhi
+     -3.0   3.0  ylo yhi     
+     -3.0   3.0  zlo zhi
+     #30.0 30.0 0.0    xy xz yz
+
+Atoms
+
+1	1	1.73	 0.0	 0.0	 0.0	 0.0	 0.0	 1.0 
+2	1	1.73	 0.0	 2.5	 0.0	 0.0	 0.0	 1.0 
diff --git a/examples/SPIN/pppm_spin/in.spin.2 b/examples/SPIN/pppm_spin/in.spin.2
new file mode 100644
index 0000000000..29f3203694
--- /dev/null
+++ b/examples/SPIN/pppm_spin/in.spin.2
@@ -0,0 +1,75 @@
+# two magnetic atoms in a 3d box
+
+clear 
+units	 	metal
+atom_style 	spin
+
+dimension 	3
+#boundary 	p p p
+atom_modify 	map array 
+
+read_data	../examples/SPIN/pppm_spin/data.2
+
+
+mass		1 58.93
+#set 		group all spin/random 31 1.72
+
+#velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	spin/dipolar/cut 4.0
+pair_coeff 	* * long 2.6 
+#pair_style 	hybrid/overlay spin/exchange 4.0 spin/dipolar/long 8.0
+#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long 8.0
+#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long/qsymp 8.0
+#pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
+#pair_coeff 	* * spin/exchange exchange 4.0 0.1 1.135028015e-05 1.064568567
+#pair_coeff 	* * spin/dipolar/long long 8.0
+
+#neighbor 	0.1 bin
+#neigh_modify 	every 10 check yes delay 20
+neighbor	0.3 bin 
+neigh_modify	delay 0
+#neigh_modify	every 1 delay 10 check yes page 100000000 one 10000000
+
+#kspace_style 	pppm/dipole/spin 1.0e-4
+#kspace_style 	ewald/dipole/spin 1.0e-4
+#kspace_modify 	compute yes
+#kspace_modify 	compute yes gewald 0.1
+
+fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 		2 all langevin/spin 0.0 0.0 21
+#fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice no
+
+timestep	0.0001
+
+thermo_style	custom step temp pe ke etotal press
+thermo_modify   format float %20.16g
+thermo		1
+
+#compute		peratom all pe/atom
+#compute		pe all reduce sum c_peratom
+#thermo_style	custom step temp pe c_pe
+
+#compute peratom2 all stress/atom
+#compute peratom2 all stress/atom NULL
+#compute p all reduce sum c_peratom2[1] c_peratom2[2] c_peratom2[3]  c_peratom2[4] c_peratom2[5] c_peratom2[6] 
+#variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
+#variable pxx equal -c_p[1]/vol
+#variable pyy equal -c_p[2]/vol
+#variable pzz equal -c_p[3]/vol
+#variable pxy equal -c_p[4]/vol
+#variable pxz equal -c_p[5]/vol
+#variable pyz equal -c_p[6]/vol
+#thermo_style custom step temp etotal pe c_pe press v_press pxx v_pxx pyy v_pyy pzz v_pzz pxy v_pxy pxz v_pxz pyz v_pyz
+#thermo_style custom step etotal pe press v_press v_pxx v_pyy v_pzz v_pxy v_pxz v_pyz
+#thermo_style custom step temp etotal press v_press
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump		1 all custom 1 dump.equil id type x y z c_outsp[1] c_outsp[2] c_outsp[3] 
+#c_outsp[5] c_outsp[6] c_outsp[7]
+#dump_modify 1 format line "%d %d %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g" scale yes
+
+#pair_modify compute no
+
+run	 	1
diff --git a/examples/SPIN/pppm_spin/in.spin.cut_comp b/examples/SPIN/pppm_spin/in.spin.cut_comp
new file mode 100644
index 0000000000..3d01c56878
--- /dev/null
+++ b/examples/SPIN/pppm_spin/in.spin.cut_comp
@@ -0,0 +1,72 @@
+# bcc iron in a 3d periodic box
+
+clear 
+units	 	metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+atom_modify 	map array 
+
+lattice 	bcc 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+create_atoms 	1 box
+
+mass		1 58.93
+#set 		group all spin 2.2 0.0 0.0 1.0
+set 		group all spin/random 31 2.2
+
+#pair_style 	spin/dipolar/cut 5.0
+#pair_coeff 	* * long 5.0
+pair_style 	spin/dipolar/long 4.0
+pair_coeff 	* * long 4.0
+
+#neighbor 	0.1 bin
+#neigh_modify 	every 10 check yes delay 20
+neighbor	0.3 bin 
+neigh_modify	delay 0
+#neigh_modify	every 1 delay 10 check yes page 100000000 one 10000000
+
+#kspace_style 	pppm/dipole/spin 1.0e-4
+kspace_style 	ewald/dipole/spin 1.0e-4
+kspace_modify 	compute yes
+#kspace_modify 	compute yes gewald 0.1
+
+fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 		2 all langevin/spin 0.0 0.1 21
+#fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice no
+
+timestep	0.0001
+
+thermo_style	custom step temp pe ke etotal press
+thermo_modify   format float %20.16g
+thermo		50
+
+#compute		peratom all pe/atom
+#compute		pe all reduce sum c_peratom
+#thermo_style	custom step temp pe c_pe
+
+#compute peratom2 all stress/atom
+#compute peratom2 all stress/atom NULL
+#compute p all reduce sum c_peratom2[1] c_peratom2[2] c_peratom2[3]  c_peratom2[4] c_peratom2[5] c_peratom2[6] 
+#variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
+#variable pxx equal -c_p[1]/vol
+#variable pyy equal -c_p[2]/vol
+#variable pzz equal -c_p[3]/vol
+#variable pxy equal -c_p[4]/vol
+#variable pxz equal -c_p[5]/vol
+#variable pyz equal -c_p[6]/vol
+#thermo_style custom step temp etotal pe c_pe press v_press pxx v_pxx pyy v_pyy pzz v_pzz pxy v_pxy pxz v_pxz pyz v_pyz
+#thermo_style custom step etotal pe press v_press v_pxx v_pyy v_pzz v_pxy v_pxz v_pyz
+#thermo_style custom step temp etotal press v_press
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump		50 all custom 1 dump.equil id type x y z c_outsp[1] c_outsp[2] c_outsp[3] 
+#c_outsp[5] c_outsp[6] c_outsp[7]
+#dump_modify 1 format line "%d %d %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g" scale yes
+
+#pair_modify compute no
+
+run	 	10000
diff --git a/examples/SPIN/pppm_spin/in.spin.pppm_spin b/examples/SPIN/pppm_spin/in.spin.pppm_spin
index 6762fe6fab..78dfbb56a0 100644
--- a/examples/SPIN/pppm_spin/in.spin.pppm_spin
+++ b/examples/SPIN/pppm_spin/in.spin.pppm_spin
@@ -19,14 +19,15 @@ create_atoms 	1 box
 
 mass		1 58.93
 
-#set 		group all spin/random 31 1.72
-set 		group all spin 1.72 0.0 0.0 1.0 
+set 		group all spin/random 31 1.72
+#set 		group all spin 1.72 0.0 0.0 1.0 
 velocity 	all create 100 4928459 rot yes dist gaussian
 
 pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long 8.0
 #pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long/qsymp 8.0
 pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
-pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+#pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+pair_coeff 	* * spin/exchange exchange 4.0 0.0 1.135028015e-05 1.064568567
 #pair_coeff 	* * spin/dipolar/long/qsymp long 8.0
 pair_coeff 	* * spin/dipolar/long long 8.0
 
@@ -34,7 +35,7 @@ neighbor 	0.1 bin
 neigh_modify 	every 10 check yes delay 20
 
 kspace_style 	pppm/dipole/spin 1.0e-4
-#kspace_modify 	mesh 32 32 32
+kspace_modify 	compute yes
 
 #fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
@@ -55,6 +56,7 @@ variable 	emag      equal c_out_mag[5]
 variable 	tmag      equal c_out_mag[6]
 
 thermo_style    custom step time v_magnorm v_emag temp etotal
+thermo_modify   format float %20.16g
 thermo          10
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index f2124deb4f..92470eb4a8 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -439,8 +439,7 @@ void EwaldDipole::compute(int eflag, int vflag)
 
     for (i = 0; i < nlocal; i++) {
 
-      vcik[0] = vcik[1] = vcik[2] = 0.0;
-      vcik[3] = vcik[4] = vcik[5] = 0.0;
+      for (j = 0; j<6; j++) vcik[j] = 0.0;
 
       // calculating  re and im of exp(i*k*ri)
 
@@ -458,29 +457,28 @@ void EwaldDipole::compute(int eflag, int vflag)
 
       // compute field for torque calculation
 
-      partial2 = exprl*sfacrl_all[k] + expim*sfacim_all[k];
-      tk[i][0] += partial2*eg[k][0];
-      tk[i][1] += partial2*eg[k][1];
-      tk[i][2] += partial2*eg[k][2];
+      partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];
+      tk[i][0] += partial_peratom * eg[k][0];
+      tk[i][1] += partial_peratom * eg[k][1];
+      tk[i][2] += partial_peratom * eg[k][2];
 
       // total and per-atom virial correction (dipole only)
 
-      vc[k][0] += vcik[0] = partial2 * mu[i][0] * kx;
-      vc[k][1] += vcik[1] = partial2 * mu[i][1] * ky;
-      vc[k][2] += vcik[2] = partial2 * mu[i][2] * kz;
-      vc[k][3] += vcik[3] = partial2 * mu[i][0] * ky;
-      vc[k][4] += vcik[4] = partial2 * mu[i][0] * kz;
-      vc[k][5] += vcik[5] = partial2 * mu[i][1] * kz;
+      vc[k][0] += vcik[0] = -(partial_peratom * mu[i][0] * eg[k][0]);
+      vc[k][1] += vcik[1] = -(partial_peratom * mu[i][1] * eg[k][1]);
+      vc[k][2] += vcik[2] = -(partial_peratom * mu[i][2] * eg[k][2]);
+      vc[k][3] += vcik[3] = -(partial_peratom * mu[i][0] * eg[k][1]);
+      vc[k][4] += vcik[4] = -(partial_peratom * mu[i][0] * eg[k][2]);
+      vc[k][5] += vcik[5] = -(partial_peratom * mu[i][1] * eg[k][2]);
       
       // taking re-part of struct_fact x exp(i*k*ri) 
       // (for per-atom energy and virial calc.)
 
       if (evflag_atom) {
-        partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];
         if (eflag_atom) eatom[i] += muk[k][i]*ug[k]*partial_peratom;
         if (vflag_atom)
           for (j = 0; j < 6; j++)
-	    vatom[i][j] += ug[k] * (vg[k][j]*partial_peratom - vcik[j]);
+	    vatom[i][j] += (ug[k]*muk[k][i]*vg[k][j]*partial_peratom - vcik[j]);
       }
     }
   }
@@ -517,7 +515,7 @@ void EwaldDipole::compute(int eflag, int vflag)
     double uk, vk;
     for (k = 0; k < kcount; k++) {
       uk = ug[k] * (sfacrl_all[k]*sfacrl_all[k] + sfacim_all[k]*sfacim_all[k]);
-      for (j = 0; j < 6; j++) virial[j] += uk*vg[k][j] + ug[k]*vc[k][j];
+      for (j = 0; j < 6; j++) virial[j] += uk*vg[k][j] - vc[k][j];
     }
     for (j = 0; j < 6; j++) virial[j] *= muscale;
   }
diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp
index 3554f66f36..4313f7b57b 100644
--- a/src/KSPACE/ewald_dipole_spin.cpp
+++ b/src/KSPACE/ewald_dipole_spin.cpp
@@ -428,13 +428,14 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
       // taking im of struct_fact x exp(i*k*ri) (for force calc.)
 
       partial = (muk[k][i])*(expim*sfacrl_all[k] - exprl*sfacim_all[k]);
-      ek[i][0] += partial*eg[k][0];
-      ek[i][1] += partial*eg[k][1];
-      ek[i][2] += partial*eg[k][2];
+      ek[i][0] += partial * eg[k][0];
+      ek[i][1] += partial * eg[k][1];
+      ek[i][2] += partial * eg[k][2];
 
       // compute field for torque calculation
 
-      partial2 = exprl*sfacrl_all[k] + expim*sfacim_all[k];
+      //partial2 = exprl*sfacrl_all[k] + expim*sfacim_all[k];
+      partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];
       tk[i][0] += partial2*eg[k][0];
       tk[i][1] += partial2*eg[k][1];
       tk[i][2] += partial2*eg[k][2];
@@ -445,22 +446,23 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
       spy = sp[i][1]*sp[i][3];
       spz = sp[i][2]*sp[i][3];
 
-      vc[k][0] += vcik[0] = partial2 * spx * kx;
-      vc[k][1] += vcik[1] = partial2 * spy * ky;
-      vc[k][2] += vcik[2] = partial2 * spz * kz;
-      vc[k][3] += vcik[3] = partial2 * spx * ky;
-      vc[k][4] += vcik[4] = partial2 * spx * kz;
-      vc[k][5] += vcik[5] = partial2 * spy * kz;
+      vc[k][0] += vcik[0] = -(partial_peratom * spx * eg[k][0]);
+      vc[k][1] += vcik[1] = -(partial_peratom * spy * eg[k][1]);
+      vc[k][2] += vcik[2] = -(partial_peratom * spz * eg[k][2]);
+      vc[k][3] += vcik[3] = -(partial_peratom * spx * eg[k][1]);
+      vc[k][4] += vcik[4] = -(partial_peratom * spx * eg[k][2]);
+      vc[k][5] += vcik[5] = -(partial_peratom * spy * eg[k][2]);
       
       // taking re-part of struct_fact x exp(i*k*ri) 
       // (for per-atom energy and virial calc.)
 
       if (evflag_atom) {
-        partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];
+        //partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];
         if (eflag_atom) eatom[i] += muk[k][i]*ug[k]*partial_peratom;
         if (vflag_atom)
           for (j = 0; j < 6; j++)
-	    vatom[i][j] += ug[k] * (vg[k][j]*partial_peratom - vcik[j]);
+	    vatom[i][j] += (ug[k]*muk[k][i]*vg[k][j]*partial_peratom - vcik[j]);
+	    //vatom[i][j] += ug[k] * (vg[k][j]*partial_peratom - vcik[j]);
       }
     }
   }
@@ -498,7 +500,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
     double uk, vk;
     for (k = 0; k < kcount; k++) {
       uk = ug[k] * (sfacrl_all[k]*sfacrl_all[k] + sfacim_all[k]*sfacim_all[k]);
-      for (j = 0; j < 6; j++) virial[j] += uk*vg[k][j] + ug[k]*vc[k][j];
+      for (j = 0; j < 6; j++) virial[j] += uk*vg[k][j] - vc[k][j];
     }
     for (j = 0; j < 6; j++) virial[j] *= spscale;
   }
@@ -529,7 +531,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
 }
 
 /* ----------------------------------------------------------------------
-   compute the 
+   compute the struc. factors and mu dot k products
 ------------------------------------------------------------------------- */
 
 void EwaldDipoleSpin::eik_dot_r()
diff --git a/src/SPIN/pair_spin_dipolar_cut.cpp b/src/SPIN/pair_spin_dipolar_cut.cpp
index 2c44b25fbf..b8927d62e9 100644
--- a/src/SPIN/pair_spin_dipolar_cut.cpp
+++ b/src/SPIN/pair_spin_dipolar_cut.cpp
@@ -65,17 +65,12 @@ lockfixnvespin(NULL)
   lattice_flag = 0;
 
   hbar = force->hplanck/MY_2PI;			// eV/(rad.THz)
-  //mub = 5.78901e-5;                		// in eV/T
-  //mu_0 = 1.2566370614e-6;			// in T.m/A
   mub = 9.274e-4;                               // in A.Ang^2
   mu_0 = 785.15;                                // in eV/Ang/A^2
   mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);     // in eV.Ang^3
-  //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
   mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
   mub2mu0hbinv = mub2mu0 / hbar;		// in rad.THz
 
-  //printf("hbar: %g, mub2mu0hbinv: %g \n",hbar,mub2mu0hbinv);
-
 }
 
 /* ----------------------------------------------------------------------
@@ -103,6 +98,9 @@ void PairSpinDipolarCut::settings(int narg, char **arg)
   if (strcmp(update->unit_style,"metal") != 0)
     error->all(FLERR,"Spin simulations require metal unit style");
 
+  if (!atom->sp) 
+    error->all(FLERR,"Pair/spin style requires atom attribute sp");
+
   cut_spin_long_global = force->numeric(FLERR,arg[0]);
   
   // reset cutoffs that have been explicitly set
@@ -234,7 +232,7 @@ void PairSpinDipolarCut::compute(int eflag, int vflag)
   int i,j,ii,jj,inum,jnum,itype,jtype;  
   double rinv,r2inv,r3inv,rsq;
   double evdwl,ecoul;
-  double xi[3],rij[3];
+  double xi[3],rij[3],eij[3];
   double spi[4],spj[4],fi[3],fmi[3];
   double local_cut2;
   int *ilist,*jlist,*numneigh,**firstneigh;  
@@ -282,6 +280,7 @@ void PairSpinDipolarCut::compute(int eflag, int vflag)
       spj[2] = sp[j][2]; 
       spj[3] = sp[j][3]; 
 
+      evdwl = 0.0;
       fi[0] = fi[1] = fi[2] = 0.0;
       fmi[0] = fmi[1] = fmi[2] = 0.0;
      
@@ -289,16 +288,19 @@ void PairSpinDipolarCut::compute(int eflag, int vflag)
       rij[1] = x[j][1] - xi[1];
       rij[2] = x[j][2] - xi[2];
       rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+      rinv = 1.0/sqrt(rsq);
+      eij[0] = rij[0]*rinv;
+      eij[1] = rij[1]*rinv;
+      eij[2] = rij[2]*rinv;
 
       local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
 
       if (rsq < local_cut2) {
         r2inv = 1.0/rsq;
-        rinv = sqrt(r2inv);
 	r3inv = r2inv*rinv;
 	
-	compute_dipolar(i,j,rij,fmi,spi,spj,r3inv);
-	if (lattice_flag) compute_dipolar_mech(i,j,rij,fmi,spi,spj,r2inv);
+	compute_dipolar(i,j,eij,fmi,spi,spj,r3inv);
+	if (lattice_flag) compute_dipolar_mech(i,j,eij,fi,spi,spj,r2inv);
       }
 
       // force accumulation
@@ -318,13 +320,11 @@ void PairSpinDipolarCut::compute(int eflag, int vflag)
 
       if (eflag) {
 	if (rsq <= local_cut2) {
-	  evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] + 
-	    spi[2]*fmi[2];
+	  evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
 	  evdwl *= hbar;
 	}
       } else evdwl = 0.0;
 
-
       if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
 	  evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
 
@@ -342,7 +342,7 @@ void PairSpinDipolarCut::compute_single_pair(int ii, double fmi[3])
 {
   int i,j,jj,jnum,itype,jtype;  
   double rsq,rinv,r2inv,r3inv;
-  double xi[3],rij[3];
+  double xi[3],rij[3],eij[3];
   double spi[4],spj[4];
   double local_cut2;
   int *ilist,*jlist,*numneigh,**firstneigh;  
@@ -384,44 +384,41 @@ void PairSpinDipolarCut::compute_single_pair(int ii, double fmi[3])
     rij[1] = x[j][1] - xi[1];
     rij[2] = x[j][2] - xi[2];
     rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+    rinv = 1.0/sqrt(rsq);
+    eij[0] = rij[0]*rinv;
+    eij[1] = rij[1]*rinv;
+    eij[2] = rij[2]*rinv;
 
     local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
 
     if (rsq < local_cut2) {
       r2inv = 1.0/rsq;
-      rinv = sqrt(r2inv);
       r3inv = r2inv*rinv;
       
       // compute dipolar interaction
       
-      compute_dipolar(i,j,rij,fmi,spi,spj,r3inv);
+      compute_dipolar(i,j,eij,fmi,spi,spj,r3inv);
     }
   }
- 
-  //printf("test fm: %g, %g, %g \n",fmi[0],fmi[1],fmi[2]);
-
-  //fmi[0] *= mub2mu0hbinv;
-  //fmi[1] *= mub2mu0hbinv;
-  //fmi[2] *= mub2mu0hbinv;
 }
 
 /* ----------------------------------------------------------------------
    compute dipolar interaction between spins i and j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::compute_dipolar(int i, int j, double rij[3], 
+void PairSpinDipolarCut::compute_dipolar(int i, int j, double eij[3], 
     double fmi[3], double spi[4], double spj[4], double r3inv)
 {
   double sjdotr;
-  double gigjri3,pre;
+  double gigjiri3,pre;
 
-  sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
-  gigjri3 = (spi[3] * spj[3])*r3inv;
-  pre = mub2mu0hbinv * gigjri3 / 4.0 / MY_PI;
+  sjdotr = spj[0]*eij[0] + spj[1]*eij[1] + spj[2]*eij[2];
+  gigjiri3 = (spi[3] * spj[3])*r3inv;
+  pre = mub2mu0hbinv * gigjiri3;
 
-  fmi[0] += pre * gigjri3 * (3.0 * sjdotr *rij[0] - spj[0]);
-  fmi[1] += pre * gigjri3 * (3.0 * sjdotr *rij[1] - spj[1]);
-  fmi[2] += pre * gigjri3 * (3.0 * sjdotr *rij[2] - spj[2]);
+  fmi[0] += pre * (3.0 * sjdotr *eij[0] - spj[0]);
+  fmi[1] += pre * (3.0 * sjdotr *eij[1] - spj[1]);
+  fmi[2] += pre * (3.0 * sjdotr *eij[2] - spj[2]);
 }
 
 /* ----------------------------------------------------------------------
@@ -429,25 +426,25 @@ void PairSpinDipolarCut::compute_dipolar(int i, int j, double rij[3],
    atom i and atom j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::compute_dipolar_mech(int i, int j, double rij[3],
+void PairSpinDipolarCut::compute_dipolar_mech(int i, int j, double eij[3],
     double fi[3], double spi[3], double spj[3], double r2inv)
 {
-  double sdots,sidotr,sjdotr,b2,b3;
+  double sisj,sieij,sjeij;
   double gigjri4,bij,pre;
 
-  gigjri4 = (spi[3] * spj[3])/r2inv/r2inv;
-  sdots = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2];
-  sidotr = spi[0]*rij[0] + spi[1]*rij[1] + spi[2]*rij[2];
-  sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
+  gigjri4 = (spi[3] * spj[3])*r2inv*r2inv;
+  sisj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2];
+  sieij = spi[0]*eij[0] + spi[1]*eij[1] + spi[2]*eij[2];
+  sjeij = spj[0]*eij[0] + spj[1]*eij[1] + spj[2]*eij[2];
+  
+  bij = sisj - 5.0*sieij*sjeij;
+  pre = mub2mu0*gigjri4;
 
-  bij = sdots - 5.0 * sidotr*sjdotr;
-  pre = mub2mu0 * bij / 4.0 / MY_PI;
-  fi[0] += pre * (rij[0] * bij + (sjdotr*spi[0] + sidotr*spj[0]));
-  fi[1] += pre * (rij[1] * bij + (sjdotr*spi[1] + sidotr*spj[1]));
-  fi[2] += pre * (rij[2] * bij + (sjdotr*spi[2] + sidotr*spj[2]));
+  fi[0] += pre * (eij[0] * bij + (sjeij*spi[0] + sieij*spj[0]));
+  fi[1] += pre * (eij[1] * bij + (sjeij*spi[1] + sieij*spj[1]));
+  fi[2] += pre * (eij[2] * bij + (sjeij*spi[2] + sieij*spj[2]));
 }
 
-
 /* ----------------------------------------------------------------------
    allocate all arrays
 ------------------------------------------------------------------------- */

From 134b1d70ad0fd316ece5951b1efe938be67fbc3c Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Fri, 9 Nov 2018 21:28:41 -0500
Subject: [PATCH 020/760] Cleanup, add memory_usage method

---
 src/compute_hma.cpp | 23 +++++++++++++----------
 src/compute_hma.h   |  1 +
 2 files changed, 14 insertions(+), 10 deletions(-)

diff --git a/src/compute_hma.cpp b/src/compute_hma.cpp
index ac976080ce..c0a7901640 100644
--- a/src/compute_hma.cpp
+++ b/src/compute_hma.cpp
@@ -59,9 +59,9 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) :
   extscalar = 1;                         
   timeflag = 1;                         
 
-// (from compute displace/atom) create a new fix STORE style  
-// our new fix's id (id_fix)= compute-ID + COMPUTE_STORE 
-// our new fix's group = same as compute group
+  // (from compute displace/atom) create a new fix STORE style  
+  // our new fix's id (id_fix)= compute-ID + COMPUTE_STORE 
+  // our new fix's group = same as compute group
 
   int n = strlen(id) + strlen("_COMPUTE_STORE") + 1;
   id_fix = new char[n];
@@ -169,7 +169,8 @@ void ComputeHMA::init() {
   neighbor->requests[irequest]->occasional = 1; 
 }
 
-void ComputeHMA::init_list(int id, NeighList *ptr) {
+void ComputeHMA::init_list(int id, NeighList *ptr)
+{
   list = ptr;
 }
 
@@ -196,12 +197,7 @@ void ComputeHMA::compute_vector()
 {
   invoked_vector = update->ntimestep;         
 
-// dx,dy,dz = displacement of atom from original position
-  // original unwrapped position is stored by fix
-  // for triclinic, need to unwrap current atom coord via h matrix
-
   // grow deltaR array if necessary
-
   if (comm_forward>0 && atom->nmax > nmax) {
     memory->destroy(deltaR);
     nmax = atom->nmax;
@@ -391,7 +387,8 @@ void ComputeHMA::compute_vector()
   }
 }
 
-double ComputeHMA::virial_compute(int n) {
+double ComputeHMA::virial_compute(int n)
+{
   double v = 0;
 
   // sum contributions to virial from forces and fixes
@@ -468,3 +465,9 @@ void ComputeHMA::set_arrays(int i)
   xoriginal[i][1] = x[i][1];
   xoriginal[i][2] = x[i][2];
 }
+
+double ComputeHMA::memory_usage()
+{
+  double bytes = nmax * 3 * sizeof(double);
+  return bytes;
+}
diff --git a/src/compute_hma.h b/src/compute_hma.h
index f40103c3c4..44906b53a1 100644
--- a/src/compute_hma.h
+++ b/src/compute_hma.h
@@ -35,6 +35,7 @@ class ComputeHMA : public Compute {
   void set_arrays(int);
   int pack_forward_comm(int, int *, double *, int, int *);
   void unpack_forward_comm(int, int, double *);
+  double memory_usage();
 
  private:
   int nmax;

From d66a1ac054222c06cb95285f364127e6bb9ee815 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 13 Nov 2018 17:03:32 -0700
Subject: [PATCH 021/760] Commit JT 111318 - corrections pair/spin/dipolar/long

---
 examples/SPIN/pppm_spin/in.dipole.pppm_dipole | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/SPIN/pppm_spin/in.dipole.pppm_dipole b/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
index 86ac5198b0..d029d0a97c 100644
--- a/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
+++ b/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
@@ -28,7 +28,7 @@ pair_coeff      * * 0.0 0.0
 #kspace_style    pppm/disp 1.0e-4
 #kspace_style    pppm/dipole 1.0e-4
 kspace_style    ewald/dipole 1.0e-4
-#kspace_modify   gewald 0.1
+#kspace_modify  compute yes gewald 0.1
 
 neighbor	0.3 bin
 neigh_modify	every 2 delay 4 check yes

From ddd5e61254d0f2b263ae0fe2bd30ab77470d66e8 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Wed, 14 Nov 2018 09:46:16 -0700
Subject: [PATCH 022/760] Commit JT 111418 - removed muk table (size kmax3d,
 mem fault)

---
 src/KSPACE/ewald_dipole.cpp      | 91 +++++++++++++++--------------
 src/KSPACE/ewald_dipole.h        |  2 +-
 src/KSPACE/ewald_dipole_spin.cpp | 98 ++++++++++++++++----------------
 3 files changed, 95 insertions(+), 96 deletions(-)

diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index 92470eb4a8..0cd5c95a9b 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -45,11 +45,10 @@ using namespace MathSpecial;
 /* ---------------------------------------------------------------------- */
 
 EwaldDipole::EwaldDipole(LAMMPS *lmp, int narg, char **arg) : Ewald(lmp, narg, arg),
-  muk(NULL), tk(NULL), vc(NULL)
+  tk(NULL), vc(NULL)
 {
   ewaldflag = dipoleflag = 1;
   group_group_enable = 0;
-  muk = NULL;
   tk = NULL;
   vc = NULL;
 }
@@ -60,7 +59,6 @@ EwaldDipole::EwaldDipole(LAMMPS *lmp, int narg, char **arg) : Ewald(lmp, narg, a
 
 EwaldDipole::~EwaldDipole()
 {
-  memory->destroy(muk);
   memory->destroy(tk);
   memory->destroy(vc);
 }
@@ -326,14 +324,12 @@ void EwaldDipole::setup()
     memory->destroy(vc);
     memory->destroy3d_offset(cs,-kmax_created);
     memory->destroy3d_offset(sn,-kmax_created);
-    memory->destroy(muk);
     nmax = atom->nmax;
     memory->create(ek,nmax,3,"ewald_dipole:ek");
     memory->create(tk,nmax,3,"ewald_dipole:tk");
     memory->create(vc,kmax3d,6,"ewald_dipole:tk");
     memory->create3d_offset(cs,-kmax,kmax,3,nmax,"ewald_dipole:cs");
     memory->create3d_offset(sn,-kmax,kmax,3,nmax,"ewald_dipole:sn");
-    memory->create(muk,kmax3d,nmax,"ewald_dipole:muk");
     kmax_created = kmax;
   }
 
@@ -393,14 +389,12 @@ void EwaldDipole::compute(int eflag, int vflag)
     memory->destroy(vc);
     memory->destroy3d_offset(cs,-kmax_created);
     memory->destroy3d_offset(sn,-kmax_created);
-    memory->destroy(muk);
     nmax = atom->nmax;
     memory->create(ek,nmax,3,"ewald_dipole:ek");
     memory->create(tk,nmax,3,"ewald_dipole:tk");
     memory->create(vc,kmax3d,6,"ewald_dipole:tk");
     memory->create3d_offset(cs,-kmax,kmax,3,nmax,"ewald_dipole:cs");
     memory->create3d_offset(sn,-kmax,kmax,3,nmax,"ewald_dipole:sn");
-    memory->create(muk,kmax3d,nmax,"ewald_dipole:muk");
     kmax_created = kmax;
   }
 
@@ -425,6 +419,7 @@ void EwaldDipole::compute(int eflag, int vflag)
   double cypz,sypz,exprl,expim;
   double partial,partial2,partial_peratom;
   double vcik[6];
+  double mudotk;
 
   for (i = 0; i < nlocal; i++) {
     ek[i][0] = ek[i][1] = ek[i][2] = 0.0;
@@ -440,6 +435,9 @@ void EwaldDipole::compute(int eflag, int vflag)
     for (i = 0; i < nlocal; i++) {
 
       for (j = 0; j<6; j++) vcik[j] = 0.0;
+      
+      // re-evaluating mu dot k
+      mudotk = mu[i][0]*kx*unitk[0] + mu[i][1]*ky*unitk[1] + mu[i][2]*kz*unitk[2];
 
       // calculating  re and im of exp(i*k*ri)
 
@@ -450,7 +448,7 @@ void EwaldDipole::compute(int eflag, int vflag)
 
       // taking im of struct_fact x exp(i*k*ri) (for force calc.)
 
-      partial = (muk[k][i])*(expim*sfacrl_all[k] - exprl*sfacim_all[k]);
+      partial = (mudotk)*(expim*sfacrl_all[k] - exprl*sfacim_all[k]);
       ek[i][0] += partial * eg[k][0];
       ek[i][1] += partial * eg[k][1];
       ek[i][2] += partial * eg[k][2];
@@ -475,10 +473,10 @@ void EwaldDipole::compute(int eflag, int vflag)
       // (for per-atom energy and virial calc.)
 
       if (evflag_atom) {
-        if (eflag_atom) eatom[i] += muk[k][i]*ug[k]*partial_peratom;
+        if (eflag_atom) eatom[i] += mudotk*ug[k]*partial_peratom;
         if (vflag_atom)
           for (j = 0; j < 6; j++)
-	    vatom[i][j] += (ug[k]*muk[k][i]*vg[k][j]*partial_peratom - vcik[j]);
+	    vatom[i][j] += (ug[k]*mudotk*vg[k][j]*partial_peratom - vcik[j]);
       }
     }
   }
@@ -552,6 +550,7 @@ void EwaldDipole::eik_dot_r()
   double cstr1,sstr1,cstr2,sstr2,cstr3,sstr3,cstr4,sstr4;
   double sqk,clpm,slpm;
   double mux, muy, muz;
+  double mudotk;
 
   double **x = atom->x;
   double **mu = atom->mu;
@@ -582,9 +581,9 @@ void EwaldDipole::eik_dot_r()
         sn[1][ic][i] = sin(unitk[ic]*x[i][ic]);
         cs[-1][ic][i] = cs[1][ic][i];
         sn[-1][ic][i] = -sn[1][ic][i];
-        muk[n][i] = (mu[i][ic]*unitk[ic]);
-        cstr1 += muk[n][i]*cs[1][ic][i];
-        sstr1 += muk[n][i]*sn[1][ic][i];
+        mudotk = (mu[i][ic]*unitk[ic]);
+        cstr1 += mudotk*cs[1][ic][i];
+        sstr1 += mudotk*sn[1][ic][i];
       }
       sfacrl[n] = cstr1;
       sfacim[n++] = sstr1;
@@ -606,9 +605,9 @@ void EwaldDipole::eik_dot_r()
             cs[m-1][ic][i]*sn[1][ic][i];
           cs[-m][ic][i] = cs[m][ic][i];
           sn[-m][ic][i] = -sn[m][ic][i];
-	  muk[n][i] = (mu[i][ic]*m*unitk[ic]);
-          cstr1 += muk[n][i]*cs[m][ic][i];
-          sstr1 += muk[n][i]*sn[m][ic][i];
+	  mudotk = (mu[i][ic]*m*unitk[ic]);
+          cstr1 += mudotk*cs[m][ic][i];
+          sstr1 += mudotk*sn[m][ic][i];
         }
         sfacrl[n] = cstr1;
         sfacim[n++] = sstr1;
@@ -631,14 +630,14 @@ void EwaldDipole::eik_dot_r()
 	  muy = mu[i][1];
 
 	  // dir 1: (k,l,0)
-	  muk[n][i] = (mux*k*unitk[0] + muy*l*unitk[1]);
-          cstr1 += muk[n][i]*(cs[k][0][i]*cs[l][1][i]-sn[k][0][i]*sn[l][1][i]);
-          sstr1 += muk[n][i]*(sn[k][0][i]*cs[l][1][i]+cs[k][0][i]*sn[l][1][i]);
+	  mudotk = (mux*k*unitk[0] + muy*l*unitk[1]);
+          cstr1 += mudotk*(cs[k][0][i]*cs[l][1][i]-sn[k][0][i]*sn[l][1][i]);
+          sstr1 += mudotk*(sn[k][0][i]*cs[l][1][i]+cs[k][0][i]*sn[l][1][i]);
 	  
 	  // dir 2: (k,-l,0)
-	  muk[n+1][i] = (mux*k*unitk[0] - muy*l*unitk[1]);
-          cstr2 += muk[n+1][i]*(cs[k][0][i]*cs[l][1][i]+sn[k][0][i]*sn[l][1][i]);
-          sstr2 += muk[n+1][i]*(sn[k][0][i]*cs[l][1][i]-cs[k][0][i]*sn[l][1][i]);
+	  mudotk = (mux*k*unitk[0] - muy*l*unitk[1]);
+          cstr2 += mudotk*(cs[k][0][i]*cs[l][1][i]+sn[k][0][i]*sn[l][1][i]);
+          sstr2 += mudotk*(sn[k][0][i]*cs[l][1][i]-cs[k][0][i]*sn[l][1][i]);
 	}
         sfacrl[n] = cstr1;
         sfacim[n++] = sstr1;
@@ -663,14 +662,14 @@ void EwaldDipole::eik_dot_r()
 	  muz = mu[i][2];
 
 	  // dir 1: (0,l,m)
-      	  muk[n][i] = (muy*l*unitk[1] + muz*m*unitk[2]); 
-          cstr1 += muk[n][i]*(cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]);
-          sstr1 += muk[n][i]*(sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]);
+      	  mudotk = (muy*l*unitk[1] + muz*m*unitk[2]); 
+          cstr1 += mudotk*(cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]);
+          sstr1 += mudotk*(sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]);
 	  
 	  // dir 2: (0,l,-m)
-	  muk[n+1][i] = (muy*l*unitk[1] - muz*m*unitk[2]); 
-          cstr2 += muk[n+1][i]*(cs[l][1][i]*cs[m][2][i]+sn[l][1][i]*sn[m][2][i]);
-          sstr2 += muk[n+1][i]*(sn[l][1][i]*cs[m][2][i]-cs[l][1][i]*sn[m][2][i]);
+	  mudotk = (muy*l*unitk[1] - muz*m*unitk[2]); 
+          cstr2 += mudotk*(cs[l][1][i]*cs[m][2][i]+sn[l][1][i]*sn[m][2][i]);
+          sstr2 += mudotk*(sn[l][1][i]*cs[m][2][i]-cs[l][1][i]*sn[m][2][i]);
         }
         sfacrl[n] = cstr1;
         sfacim[n++] = sstr1;
@@ -695,14 +694,14 @@ void EwaldDipole::eik_dot_r()
 	  muz = mu[i][2];
 
 	  // dir 1: (k,0,m)
-	  muk[n][i] = (mux*k*unitk[0] + muz*m*unitk[2]); 
-          cstr1 += muk[n][i]*(cs[k][0][i]*cs[m][2][i]-sn[k][0][i]*sn[m][2][i]);
-          sstr1 += muk[n][i]*(sn[k][0][i]*cs[m][2][i]+cs[k][0][i]*sn[m][2][i]);
+	  mudotk = (mux*k*unitk[0] + muz*m*unitk[2]); 
+          cstr1 += mudotk*(cs[k][0][i]*cs[m][2][i]-sn[k][0][i]*sn[m][2][i]);
+          sstr1 += mudotk*(sn[k][0][i]*cs[m][2][i]+cs[k][0][i]*sn[m][2][i]);
 	  
 	  // dir 2: (k,0,-m)
-	  muk[n+1][i] = (mux*k*unitk[0] - muz*m*unitk[2]); 
-          cstr2 += muk[n+1][i]*(cs[k][0][i]*cs[m][2][i]+sn[k][0][i]*sn[m][2][i]);
-          sstr2 += muk[n+1][i]*(sn[k][0][i]*cs[m][2][i]-cs[k][0][i]*sn[m][2][i]);
+	  mudotk = (mux*k*unitk[0] - muz*m*unitk[2]); 
+          cstr2 += mudotk*(cs[k][0][i]*cs[m][2][i]+sn[k][0][i]*sn[m][2][i]);
+          sstr2 += mudotk*(sn[k][0][i]*cs[m][2][i]-cs[k][0][i]*sn[m][2][i]);
         }
         sfacrl[n] = cstr1;
         sfacim[n++] = sstr1;
@@ -734,32 +733,32 @@ void EwaldDipole::eik_dot_r()
 	    muz = mu[i][2];
 
 	    // dir 1: (k,l,m)
-	    muk[n][i] = (mux*k*unitk[0] + muy*l*unitk[1] + muz*m*unitk[2]); 
+	    mudotk = (mux*k*unitk[0] + muy*l*unitk[1] + muz*m*unitk[2]); 
             clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i];
             slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i];
-            cstr1 += muk[n][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
-            sstr1 += muk[n][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+            cstr1 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr1 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
 
 	    // dir 2: (k,-l,m)
-	    muk[n+1][i] = (mux*k*unitk[0] - muy*l*unitk[1] + muz*m*unitk[2]); 
+	    mudotk = (mux*k*unitk[0] - muy*l*unitk[1] + muz*m*unitk[2]); 
             clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i];
             slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i];
-            cstr2 += muk[n+1][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
-            sstr2 += muk[n+1][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+            cstr2 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr2 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
 
 	    // dir 3: (k,l,-m)
-	    muk[n+2][i] = (mux*k*unitk[0] + muy*l*unitk[1] - muz*m*unitk[2]); 
+	    mudotk = (mux*k*unitk[0] + muy*l*unitk[1] - muz*m*unitk[2]); 
             clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i];
             slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i];
-            cstr3 += muk[n+2][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
-            sstr3 += muk[n+2][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+            cstr3 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr3 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
 
 	    // dir 4: (k,-l,-m)
-	    muk[n+3][i] = (mux*k*unitk[0] - muy*l*unitk[1] - muz*m*unitk[2]); 
+	    mudotk = (mux*k*unitk[0] - muy*l*unitk[1] - muz*m*unitk[2]); 
             clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i];
             slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i];
-            cstr4 += muk[n+3][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
-            sstr4 += muk[n+3][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+            cstr4 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr4 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
           }
           sfacrl[n] = cstr1;
           sfacim[n++] = sstr1;
diff --git a/src/KSPACE/ewald_dipole.h b/src/KSPACE/ewald_dipole.h
index 0a57f86d00..77c0af11c2 100644
--- a/src/KSPACE/ewald_dipole.h
+++ b/src/KSPACE/ewald_dipole.h
@@ -34,7 +34,7 @@ class EwaldDipole : public Ewald {
 
  protected:
   double musum,musqsum,mu2;
-  double **muk; 		// mu_i dot k
+  //double **muk; 		// mu_i dot k
   double **tk;			// field for torque 
   double **vc;			// virial per k
 
diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp
index 4313f7b57b..e6cfbfbaa6 100644
--- a/src/KSPACE/ewald_dipole_spin.cpp
+++ b/src/KSPACE/ewald_dipole_spin.cpp
@@ -318,14 +318,12 @@ void EwaldDipoleSpin::setup()
     memory->destroy(vc);
     memory->destroy3d_offset(cs,-kmax_created);
     memory->destroy3d_offset(sn,-kmax_created);
-    memory->destroy(muk);
     nmax = atom->nmax;
     memory->create(ek,nmax,3,"ewald_dipole_spin:ek");
     memory->create(tk,nmax,3,"ewald_dipole_spin:tk");
     memory->create(vc,kmax3d,6,"ewald_dipole_spin:tk");
     memory->create3d_offset(cs,-kmax,kmax,3,nmax,"ewald_dipole_spin:cs");
     memory->create3d_offset(sn,-kmax,kmax,3,nmax,"ewald_dipole_spin:sn");
-    memory->create(muk,kmax3d,nmax,"ewald_dipole_spin:muk");
     kmax_created = kmax;
   }
 
@@ -369,14 +367,12 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
     memory->destroy(vc);
     memory->destroy3d_offset(cs,-kmax_created);
     memory->destroy3d_offset(sn,-kmax_created);
-    memory->destroy(muk);
     nmax = atom->nmax;
     memory->create(ek,nmax,3,"ewald_dipole_spin:ek");
     memory->create(tk,nmax,3,"ewald_dipole_spin:tk");
     memory->create(vc,kmax3d,6,"ewald_dipole_spin:tk");
     memory->create3d_offset(cs,-kmax,kmax,3,nmax,"ewald_dipole_spin:cs");
     memory->create3d_offset(sn,-kmax,kmax,3,nmax,"ewald_dipole_spin:sn");
-    memory->create(muk,kmax3d,nmax,"ewald_dipole_spin:muk");
     kmax_created = kmax;
   }
 
@@ -401,6 +397,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
   double cypz,sypz,exprl,expim;
   double partial,partial2,partial_peratom;
   double vcik[6];
+  double mudotk;
 
   for (i = 0; i < nlocal; i++) {
     ek[i][0] = ek[i][1] = ek[i][2] = 0.0;
@@ -415,8 +412,14 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
 
     for (i = 0; i < nlocal; i++) {
 
-      vcik[0] = vcik[1] = vcik[2] = 0.0;
-      vcik[3] = vcik[4] = vcik[5] = 0.0;
+      for (j = 0; j<6; j++) vcik[j] = 0.0;
+
+      // re-evaluating sp dot k
+      
+      spx = sp[i][0]*sp[i][3];
+      spy = sp[i][1]*sp[i][3];
+      spz = sp[i][2]*sp[i][3];
+      mudotk = spx*kx*unitk[0] + spy*ky*unitk[1] + spz*kz*unitk[2];
 
       // calculating  re and im of exp(i*k*ri)
 
@@ -427,7 +430,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
 
       // taking im of struct_fact x exp(i*k*ri) (for force calc.)
 
-      partial = (muk[k][i])*(expim*sfacrl_all[k] - exprl*sfacim_all[k]);
+      partial = mudotk*(expim*sfacrl_all[k] - exprl*sfacim_all[k]);
       ek[i][0] += partial * eg[k][0];
       ek[i][1] += partial * eg[k][1];
       ek[i][2] += partial * eg[k][2];
@@ -442,10 +445,6 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
 
       // total and per-atom virial correction
       
-      spx = sp[i][0]*sp[i][3];
-      spy = sp[i][1]*sp[i][3];
-      spz = sp[i][2]*sp[i][3];
-
       vc[k][0] += vcik[0] = -(partial_peratom * spx * eg[k][0]);
       vc[k][1] += vcik[1] = -(partial_peratom * spy * eg[k][1]);
       vc[k][2] += vcik[2] = -(partial_peratom * spz * eg[k][2]);
@@ -458,10 +457,10 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
 
       if (evflag_atom) {
         //partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];
-        if (eflag_atom) eatom[i] += muk[k][i]*ug[k]*partial_peratom;
+        if (eflag_atom) eatom[i] += mudotk*ug[k]*partial_peratom;
         if (vflag_atom)
           for (j = 0; j < 6; j++)
-	    vatom[i][j] += (ug[k]*muk[k][i]*vg[k][j]*partial_peratom - vcik[j]);
+	    vatom[i][j] += (ug[k]*mudotk*vg[k][j]*partial_peratom - vcik[j]);
 	    //vatom[i][j] += ug[k] * (vg[k][j]*partial_peratom - vcik[j]);
       }
     }
@@ -540,6 +539,7 @@ void EwaldDipoleSpin::eik_dot_r()
   double cstr1,sstr1,cstr2,sstr2,cstr3,sstr3,cstr4,sstr4;
   double sqk,clpm,slpm;
   double spx, spy, spz, spi;
+  double mudotk;
 
   double **x = atom->x;
   double **sp = atom->sp;
@@ -571,9 +571,9 @@ void EwaldDipoleSpin::eik_dot_r()
         cs[-1][ic][i] = cs[1][ic][i];
         sn[-1][ic][i] = -sn[1][ic][i];
 	spi = sp[i][ic]*sp[i][3];
-        muk[n][i] = (spi*unitk[ic]);
-        cstr1 += muk[n][i]*cs[1][ic][i];
-        sstr1 += muk[n][i]*sn[1][ic][i];
+        mudotk = (spi*unitk[ic]);
+        cstr1 += mudotk*cs[1][ic][i];
+        sstr1 += mudotk*sn[1][ic][i];
       }
       sfacrl[n] = cstr1;
       sfacim[n++] = sstr1;
@@ -596,9 +596,9 @@ void EwaldDipoleSpin::eik_dot_r()
           cs[-m][ic][i] = cs[m][ic][i];
           sn[-m][ic][i] = -sn[m][ic][i];
 	  spi = sp[i][ic]*sp[i][3];
-	  muk[n][i] = (spi*m*unitk[ic]);
-          cstr1 += muk[n][i]*cs[m][ic][i];
-          sstr1 += muk[n][i]*sn[m][ic][i];
+	  mudotk = (spi*m*unitk[ic]);
+          cstr1 += mudotk*cs[m][ic][i];
+          sstr1 += mudotk*sn[m][ic][i];
         }
         sfacrl[n] = cstr1;
         sfacim[n++] = sstr1;
@@ -621,14 +621,14 @@ void EwaldDipoleSpin::eik_dot_r()
 	  spy = sp[i][1]*sp[i][3];
 
 	  // dir 1: (k,l,0)
-	  muk[n][i] = (spx*k*unitk[0] + spy*l*unitk[1]);
-          cstr1 += muk[n][i]*(cs[k][0][i]*cs[l][1][i]-sn[k][0][i]*sn[l][1][i]);
-          sstr1 += muk[n][i]*(sn[k][0][i]*cs[l][1][i]+cs[k][0][i]*sn[l][1][i]);
+	  mudotk = (spx*k*unitk[0] + spy*l*unitk[1]);
+          cstr1 += mudotk*(cs[k][0][i]*cs[l][1][i]-sn[k][0][i]*sn[l][1][i]);
+          sstr1 += mudotk*(sn[k][0][i]*cs[l][1][i]+cs[k][0][i]*sn[l][1][i]);
 	  
 	  // dir 2: (k,-l,0)
-	  muk[n+1][i] = (spx*k*unitk[0] - spy*l*unitk[1]);
-          cstr2 += muk[n+1][i]*(cs[k][0][i]*cs[l][1][i]+sn[k][0][i]*sn[l][1][i]);
-          sstr2 += muk[n+1][i]*(sn[k][0][i]*cs[l][1][i]-cs[k][0][i]*sn[l][1][i]);
+	  mudotk = (spx*k*unitk[0] - spy*l*unitk[1]);
+          cstr2 += mudotk*(cs[k][0][i]*cs[l][1][i]+sn[k][0][i]*sn[l][1][i]);
+          sstr2 += mudotk*(sn[k][0][i]*cs[l][1][i]-cs[k][0][i]*sn[l][1][i]);
 	}
         sfacrl[n] = cstr1;
         sfacim[n++] = sstr1;
@@ -653,14 +653,14 @@ void EwaldDipoleSpin::eik_dot_r()
 	  spz = sp[i][2]*sp[i][3];
 
 	  // dir 1: (0,l,m)
-      	  muk[n][i] = (spy*l*unitk[1] + spz*m*unitk[2]); 
-          cstr1 += muk[n][i]*(cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]);
-          sstr1 += muk[n][i]*(sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]);
+      	  mudotk = (spy*l*unitk[1] + spz*m*unitk[2]); 
+          cstr1 += mudotk*(cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]);
+          sstr1 += mudotk*(sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]);
 	  
 	  // dir 2: (0,l,-m)
-	  muk[n+1][i] = (spy*l*unitk[1] - spz*m*unitk[2]); 
-          cstr2 += muk[n+1][i]*(cs[l][1][i]*cs[m][2][i]+sn[l][1][i]*sn[m][2][i]);
-          sstr2 += muk[n+1][i]*(sn[l][1][i]*cs[m][2][i]-cs[l][1][i]*sn[m][2][i]);
+	  mudotk = (spy*l*unitk[1] - spz*m*unitk[2]); 
+          cstr2 += mudotk*(cs[l][1][i]*cs[m][2][i]+sn[l][1][i]*sn[m][2][i]);
+          sstr2 += mudotk*(sn[l][1][i]*cs[m][2][i]-cs[l][1][i]*sn[m][2][i]);
         }
         sfacrl[n] = cstr1;
         sfacim[n++] = sstr1;
@@ -685,14 +685,14 @@ void EwaldDipoleSpin::eik_dot_r()
 	  spz = sp[i][2]*sp[i][3];
 
 	  // dir 1: (k,0,m)
-	  muk[n][i] = (spx*k*unitk[0] + spz*m*unitk[2]); 
-          cstr1 += muk[n][i]*(cs[k][0][i]*cs[m][2][i]-sn[k][0][i]*sn[m][2][i]);
-          sstr1 += muk[n][i]*(sn[k][0][i]*cs[m][2][i]+cs[k][0][i]*sn[m][2][i]);
+	  mudotk = (spx*k*unitk[0] + spz*m*unitk[2]); 
+          cstr1 += mudotk*(cs[k][0][i]*cs[m][2][i]-sn[k][0][i]*sn[m][2][i]);
+          sstr1 += mudotk*(sn[k][0][i]*cs[m][2][i]+cs[k][0][i]*sn[m][2][i]);
 	  
 	  // dir 2: (k,0,-m)
-	  muk[n+1][i] = (spx*k*unitk[0] - spz*m*unitk[2]); 
-          cstr2 += muk[n+1][i]*(cs[k][0][i]*cs[m][2][i]+sn[k][0][i]*sn[m][2][i]);
-          sstr2 += muk[n+1][i]*(sn[k][0][i]*cs[m][2][i]-cs[k][0][i]*sn[m][2][i]);
+	  mudotk = (spx*k*unitk[0] - spz*m*unitk[2]); 
+          cstr2 += mudotk*(cs[k][0][i]*cs[m][2][i]+sn[k][0][i]*sn[m][2][i]);
+          sstr2 += mudotk*(sn[k][0][i]*cs[m][2][i]-cs[k][0][i]*sn[m][2][i]);
         }
         sfacrl[n] = cstr1;
         sfacim[n++] = sstr1;
@@ -724,32 +724,32 @@ void EwaldDipoleSpin::eik_dot_r()
 	    spz = sp[i][2]*sp[i][3];
 
 	    // dir 1: (k,l,m)
-	    muk[n][i] = (spx*k*unitk[0] + spy*l*unitk[1] + spz*m*unitk[2]); 
+	    mudotk = (spx*k*unitk[0] + spy*l*unitk[1] + spz*m*unitk[2]); 
             clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i];
             slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i];
-            cstr1 += muk[n][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
-            sstr1 += muk[n][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+            cstr1 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr1 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
 
 	    // dir 2: (k,-l,m)
-	    muk[n+1][i] = (spx*k*unitk[0] - spy*l*unitk[1] + spz*m*unitk[2]); 
+	    mudotk = (spx*k*unitk[0] - spy*l*unitk[1] + spz*m*unitk[2]); 
             clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i];
             slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i];
-            cstr2 += muk[n+1][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
-            sstr2 += muk[n+1][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+            cstr2 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr2 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
 
 	    // dir 3: (k,l,-m)
-	    muk[n+2][i] = (spx*k*unitk[0] + spy*l*unitk[1] - spz*m*unitk[2]); 
+	    mudotk = (spx*k*unitk[0] + spy*l*unitk[1] - spz*m*unitk[2]); 
             clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i];
             slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i];
-            cstr3 += muk[n+2][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
-            sstr3 += muk[n+2][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+            cstr3 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr3 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
 
 	    // dir 4: (k,-l,-m)
-	    muk[n+3][i] = (spx*k*unitk[0] - spy*l*unitk[1] - spz*m*unitk[2]); 
+	    mudotk = (spx*k*unitk[0] - spy*l*unitk[1] - spz*m*unitk[2]); 
             clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i];
             slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i];
-            cstr4 += muk[n+3][i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
-            sstr4 += muk[n+3][i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+            cstr4 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+            sstr4 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
           }
           sfacrl[n] = cstr1;
           sfacim[n++] = sstr1;

From 7a2d326103b111c6282e128d2c617a4af461237b Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 8 Jan 2019 09:19:49 -0700
Subject: [PATCH 023/760] Commit JT 010819 - commit before co

---
 examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp   | 10 +-
 examples/SPIN/iron/in.spin.iron               |  8 +-
 examples/SPIN/pppm_spin/in.spin.cut_comp      | 26 +-----
 .../SPIN/pppm_spin/in.spin.spin_dipolar_cut   | 26 +++---
 src/KSPACE/ewald_dipole.cpp                   |  2 -
 src/KSPACE/ewald_dipole.h                     |  1 -
 src/SPIN/pair_spin_dipolar_long.cpp           | 91 +++++++++++--------
 7 files changed, 80 insertions(+), 84 deletions(-)

diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
index 35aa1df86c..0efa52435d 100644
--- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
+++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
@@ -25,16 +25,18 @@ velocity 	all create 100 4928459 rot yes dist gaussian
 
 #pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
 pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
-pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+pair_coeff 	* * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co
+#pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff 	* * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567
 #pair_coeff 	* * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652  
 
 neighbor 	0.1 bin
 neigh_modify 	every 10 check yes delay 20
 
 #fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
+fix 		1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
+#fix 		2 all langevin/spin 0.0 0.0 21
+fix 		2 all langevin/spin 0.0 0.1 21
 fix 		3 all nve/spin lattice yes
 
 timestep	0.0001
diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron
index c2d5082cb6..dab1616e70 100644
--- a/examples/SPIN/iron/in.spin.iron
+++ b/examples/SPIN/iron/in.spin.iron
@@ -19,11 +19,13 @@ create_atoms 	1 box
 
 mass		1 55.845
 
-set 		group all spin/random 31 2.2
+#set 		group all spin/random 31 2.2
+set 		group all spin 2.2 0.0 0.0 1.0
 velocity 	all create 100 4928459 rot yes dist gaussian
 
 pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
-pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+#pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * eam/alloy ../examples/SPIN/iron/Fe_Mishin2006.eam.alloy Fe
 pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
 
 neighbor 	0.1 bin
@@ -53,4 +55,4 @@ thermo          50
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
-run 		50000
+run 		50
diff --git a/examples/SPIN/pppm_spin/in.spin.cut_comp b/examples/SPIN/pppm_spin/in.spin.cut_comp
index 3d01c56878..373c485c94 100644
--- a/examples/SPIN/pppm_spin/in.spin.cut_comp
+++ b/examples/SPIN/pppm_spin/in.spin.cut_comp
@@ -29,12 +29,12 @@ neigh_modify	delay 0
 #neigh_modify	every 1 delay 10 check yes page 100000000 one 10000000
 
 #kspace_style 	pppm/dipole/spin 1.0e-4
-kspace_style 	ewald/dipole/spin 1.0e-4
-kspace_modify 	compute yes
+#kspace_style 	ewald/dipole/spin 1.0e-4
+#kspace_modify 	compute yes
 #kspace_modify 	compute yes gewald 0.1
 
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.1 21
+fix 		2 all langevin/spin 0.0 0.0 21
 #fix 		3 all nve/spin lattice yes
 fix 		3 all nve/spin lattice no
 
@@ -44,29 +44,9 @@ thermo_style	custom step temp pe ke etotal press
 thermo_modify   format float %20.16g
 thermo		50
 
-#compute		peratom all pe/atom
-#compute		pe all reduce sum c_peratom
-#thermo_style	custom step temp pe c_pe
-
-#compute peratom2 all stress/atom
-#compute peratom2 all stress/atom NULL
-#compute p all reduce sum c_peratom2[1] c_peratom2[2] c_peratom2[3]  c_peratom2[4] c_peratom2[5] c_peratom2[6] 
-#variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
-#variable pxx equal -c_p[1]/vol
-#variable pyy equal -c_p[2]/vol
-#variable pzz equal -c_p[3]/vol
-#variable pxy equal -c_p[4]/vol
-#variable pxz equal -c_p[5]/vol
-#variable pyz equal -c_p[6]/vol
-#thermo_style custom step temp etotal pe c_pe press v_press pxx v_pxx pyy v_pyy pzz v_pzz pxy v_pxy pxz v_pxz pyz v_pyz
-#thermo_style custom step etotal pe press v_press v_pxx v_pyy v_pzz v_pxy v_pxz v_pyz
-#thermo_style custom step temp etotal press v_press
-
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump		50 all custom 1 dump.equil id type x y z c_outsp[1] c_outsp[2] c_outsp[3] 
 #c_outsp[5] c_outsp[6] c_outsp[7]
 #dump_modify 1 format line "%d %d %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g" scale yes
 
-#pair_modify compute no
-
 run	 	10000
diff --git a/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut b/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut
index b265c4413e..a3ca4288fc 100644
--- a/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut
+++ b/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut
@@ -21,16 +21,15 @@ mass		1 58.93
 
 set 		group all spin/random 31 1.72
 #set 		group all spin 1.72 0.0 0.0 1.0 
-#velocity 	all create 100 4928459 rot yes dist gaussian
+velocity 	all create 100 4928459 rot yes dist gaussian
 
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/cut 8.0
-pair_style 	spin/dipolar/cut 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-#pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
-#pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
-pair_coeff 	* * long 8.0
-#pair_coeff 	* * spin/long long 8.0
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/cut 8.0
+#pair_style 	hybrid/overlay eam/alloy spin/dipolar/cut 8.0
+pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
+pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+pair_coeff 	* * spin/dipolar/cut long 8.0
+#pair_style 	spin/dipolar/cut 8.0
+#pair_coeff 	* * long 8.0
 
 neighbor 	0.1 bin
 neigh_modify 	every 10 check yes delay 20
@@ -38,8 +37,8 @@ neigh_modify 	every 10 check yes delay 20
 #fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
 fix 		2 all langevin/spin 0.0 0.0 21
-#fix 		3 all nve/spin lattice yes
-fix 		3 all nve/spin lattice no
+fix 		3 all nve/spin lattice yes
+#fix 		3 all nve/spin lattice no
 
 timestep	0.0001
 
@@ -55,10 +54,11 @@ variable 	emag      equal c_out_mag[5]
 variable 	tmag      equal c_out_mag[6]
 
 thermo_style    custom step time v_magnorm v_emag temp etotal
+thermo_modify	format float %20.16g
 thermo          10
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
-#run 		20000
-run 		10
+run 		20000
+#run 		10
diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index 0cd5c95a9b..ebe17c82dd 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -561,8 +561,6 @@ void EwaldDipole::eik_dot_r()
 
   // loop on different k-directions
   // loop on n kpoints and nlocal atoms
-  // store (n x nlocal) tab. of values of (mu_i dot k)
-  // store n values of sum_j[ (mu_j dot k) exp(-k dot r_j) ]
 
   // (k,0,0), (0,l,0), (0,0,m)
   
diff --git a/src/KSPACE/ewald_dipole.h b/src/KSPACE/ewald_dipole.h
index 77c0af11c2..09a2896b56 100644
--- a/src/KSPACE/ewald_dipole.h
+++ b/src/KSPACE/ewald_dipole.h
@@ -34,7 +34,6 @@ class EwaldDipole : public Ewald {
 
  protected:
   double musum,musqsum,mu2;
-  //double **muk; 		// mu_i dot k
   double **tk;			// field for torque 
   double **vc;			// virial per k
 
diff --git a/src/SPIN/pair_spin_dipolar_long.cpp b/src/SPIN/pair_spin_dipolar_long.cpp
index 140b92700c..ef79717f63 100644
--- a/src/SPIN/pair_spin_dipolar_long.cpp
+++ b/src/SPIN/pair_spin_dipolar_long.cpp
@@ -181,10 +181,14 @@ void PairSpinDipolarLong::init_style()
 
   // insure use of KSpace long-range solver, set g_ewald
 
-  if (force->kspace == NULL)
-    error->all(FLERR,"Pair style requires a KSpace style");
+  //if (force->kspace == NULL)
+  //  error->all(FLERR,"Pair style requires a KSpace style");
+
+  //g_ewald = force->kspace->g_ewald;
+
+  // test case 
+  g_ewald = 0.1;
 
-  g_ewald = force->kspace->g_ewald;
 
 }
 
@@ -233,10 +237,11 @@ void PairSpinDipolarLong::compute(int eflag, int vflag)
   int i,j,ii,jj,inum,jnum,itype,jtype;  
   double r,rinv,r2inv,rsq;
   double grij,expm2,t,erfc;
-  double bij[4];
   double evdwl,ecoul;
-  double xi[3],rij[3];
-  double spi[4],spj[4],fi[3],fmi[3];
+  double bij[4];
+  double xi[3],rij[3],eij[3];
+  double spi[4],spj[4];
+  double fi[3],fmi[3];
   double local_cut2;
   double pre1,pre2,pre3;
   int *ilist,*jlist,*numneigh,**firstneigh;  
@@ -298,12 +303,16 @@ void PairSpinDipolarLong::compute(int eflag, int vflag)
       rij[1] = x[j][1] - xi[1];
       rij[2] = x[j][2] - xi[2];
       rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+      rinv = 1.0/sqrt(rsq);
+      eij[0] = rij[0]*rinv;
+      eij[1] = rij[1]*rinv;
+      eij[2] = rij[2]*rinv;
 
       local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
 
       if (rsq < local_cut2) {
         r2inv = 1.0/rsq;
-        rinv = sqrt(r2inv);
+        //rinv = sqrt(r2inv);
 
         r = sqrt(rsq);
         grij = g_ewald * r;
@@ -316,18 +325,20 @@ void PairSpinDipolarLong::compute(int eflag, int vflag)
         bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
         bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
 
-	compute_long(i,j,rij,bij,fmi,spi,spj);
-	compute_long_mech(i,j,rij,bij,fmi,spi,spj);
+	compute_long(i,j,eij,bij,fmi,spi,spj);
+	compute_long_mech(i,j,eij,bij,fmi,spi,spj);
+	//compute_long(i,j,rij,bij,fmi,spi,spj);
+	//compute_long_mech(i,j,rij,bij,fmi,spi,spj);
       }
 
       // force accumulation
 
-      f[i][0] += fi[0] * mub2mu0;	 
-      f[i][1] += fi[1] * mub2mu0;	  	  
-      f[i][2] += fi[2] * mub2mu0;
-      fm[i][0] += fmi[0] * mub2mu0hbinv;	 
-      fm[i][1] += fmi[1] * mub2mu0hbinv;	  	  
-      fm[i][2] += fmi[2] * mub2mu0hbinv;
+      f[i][0] += fi[0];	 
+      f[i][1] += fi[1];	  	  
+      f[i][2] += fi[2];
+      fm[i][0] += fmi[0];	 
+      fm[i][1] += fmi[1];	  	  
+      fm[i][2] += fmi[2];
 
       if (newton_pair || j < nlocal) {
 	f[j][0] -= fi[0];	 
@@ -360,7 +371,8 @@ void PairSpinDipolarLong::compute_single_pair(int ii, double fmi[3])
   int i,j,jj,jnum,itype,jtype;  
   double r,rinv,r2inv,rsq;
   double grij,expm2,t,erfc;
-  double bij[4],xi[3],rij[3];
+  double bij[4];
+  double xi[3],rij[3],eij[3];
   double spi[4],spj[4];
   double local_cut2;
   double pre1,pre2,pre3;
@@ -411,12 +423,16 @@ void PairSpinDipolarLong::compute_single_pair(int ii, double fmi[3])
     rij[1] = x[j][1] - xi[1];
     rij[2] = x[j][2] - xi[2];
     rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+    rinv = 1.0/sqrt(rsq);
+    eij[0] = rij[0]*rinv;
+    eij[1] = rij[1]*rinv;
+    eij[2] = rij[2]*rinv;
 
     local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
 
     if (rsq < local_cut2) {
       r2inv = 1.0/rsq;
-      rinv = sqrt(r2inv);
+      //rinv = sqrt(r2inv);
 
       r = sqrt(rsq);
       grij = g_ewald * r;
@@ -429,7 +445,7 @@ void PairSpinDipolarLong::compute_single_pair(int ii, double fmi[3])
       bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
       bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
 
-      compute_long(i,j,rij,bij,fmi,spi,spj);
+      compute_long(i,j,eij,bij,fmi,spi,spj);
     }
   }
 
@@ -447,21 +463,22 @@ void PairSpinDipolarLong::compute_single_pair(int ii, double fmi[3])
    compute dipolar interaction between spins i and j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::compute_long(int i, int j, double rij[3], 
+void PairSpinDipolarLong::compute_long(int i, int j, double eij[3], 
     double bij[4], double fmi[3], double spi[4], double spj[4])
 {
-  double sjdotr;
+  double sjeij,pre;
   double b1,b2,gigj;
 
   gigj = spi[3] * spj[3];
-  sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
+  pre = gigj*mub2mu0hbinv;
+  sjeij = spj[0]*eij[0] + spj[1]*eij[1] + spj[2]*eij[2];
 
   b1 = bij[1];
   b2 = bij[2];
 
-  fmi[0] += mub2mu0hbinv * gigj * (b2 * sjdotr *rij[0] - b1 * spj[0]);
-  fmi[1] += mub2mu0hbinv * gigj * (b2 * sjdotr *rij[1] - b1 * spj[1]);
-  fmi[2] += mub2mu0hbinv * gigj * (b2 * sjdotr *rij[2] - b1 * spj[2]);
+  fmi[0] += pre * (b2 * sjeij * eij[0] - b1 * spj[0]);
+  fmi[1] += pre * (b2 * sjeij * eij[1] - b1 * spj[1]);
+  fmi[2] += pre * (b2 * sjeij * eij[2] - b1 * spj[2]);
 }
 
 /* ----------------------------------------------------------------------
@@ -469,29 +486,27 @@ void PairSpinDipolarLong::compute_long(int i, int j, double rij[3],
    atom i and atom j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::compute_long_mech(int i, int j, double rij[3],
+void PairSpinDipolarLong::compute_long_mech(int i, int j, double eij[3],
     double bij[4], double fi[3], double spi[3], double spj[3])
 {
-  double sdots,sidotr,sjdotr,b2,b3;
-  double g1,g2,g1b2_g2b3,gigj;
+  double sisj,sieij,sjeij,b2,b3;
+  double g1,g2,g1b2_g2b3,gigj,pre;
 
   gigj = spi[3] * spj[3];
-  sdots = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2];
-  sidotr = spi[0]*rij[0] + spi[1]*rij[1] + spi[2]*rij[2];
-  sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
+  pre = gigj*mub2mu0;
+  sisj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2];
+  sieij = spi[0]*eij[0] + spi[1]*eij[1] + spi[2]*eij[2];
+  sjeij = spj[0]*eij[0] + spj[1]*eij[1] + spj[2]*eij[2];
 
   b2 = bij[2];
   b3 = bij[3];
-  g1 = sdots;
-  g2 = -sidotr*sjdotr;
+  g1 = sisj;
+  g2 = -sieij*sjeij;
   g1b2_g2b3 = g1*b2 + g2*b3;
 
-  fi[0] += gigj * (rij[0] * g1b2_g2b3 + 
-      b2 * (sjdotr*spi[0] + sidotr*spj[0]));
-  fi[1] += gigj * (rij[1] * g1b2_g2b3 + 
-      b2 * (sjdotr*spi[1] + sidotr*spj[1]));
-  fi[2] += gigj * (rij[2] * g1b2_g2b3 + 
-      b2 * (sjdotr*spi[2] + sidotr*spj[2]));
+  fi[0] += pre * (eij[0] * g1b2_g2b3 + b2 * (sjeij*spi[0] + sieij*spj[0]));
+  fi[1] += pre * (eij[1] * g1b2_g2b3 + b2 * (sjeij*spi[1] + sieij*spj[1]));
+  fi[2] += pre * (eij[2] * g1b2_g2b3 + b2 * (sjeij*spi[2] + sieij*spj[2]));
 }
 
 

From 58905525bfa26e76ef85d87dadff706cb751d098 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 6 Feb 2019 14:42:37 -0700
Subject: [PATCH 024/760] Add team-based calcs to some KOKKOS package
 pair_styles

---
 src/KOKKOS/kokkos.cpp    |   8 +
 src/KOKKOS/kokkos.h      |   1 +
 src/KOKKOS/kokkos_type.h |  46 +++++
 src/KOKKOS/pair_kokkos.h | 393 ++++++++++++++++++++++++++++++++++++++-
 4 files changed, 439 insertions(+), 9 deletions(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 9973b5a688..5d041bcbb0 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -192,6 +192,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   forward_comm_on_host = 0;
   reverse_comm_on_host = 0;
   gpu_direct_flag = 1;
+  team_flag = 0;
 
 #if KOKKOS_USE_CUDA
   // only if we can safely detect, that GPU-direct is not available, change default
@@ -228,6 +229,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
   exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0;
   exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
   gpu_direct_flag = 1;
+  team_flag = 0;
 
   int iarg = 0;
   while (iarg < narg) {
@@ -317,6 +319,12 @@ void KokkosLMP::accelerator(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"on") == 0) gpu_direct_flag = 1;
       else error->all(FLERR,"Illegal package kokkos command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"team") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
+      if (strcmp(arg[iarg+1],"off") == 0) team_flag = 0;
+      else if (strcmp(arg[iarg+1],"on") == 0) team_flag = 1;
+      else error->all(FLERR,"Illegal package kokkos command");
+      iarg += 2;
     } else error->all(FLERR,"Illegal package kokkos command");
   }
 
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index cd429d5c1c..a665329d70 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -36,6 +36,7 @@ class KokkosLMP : protected Pointers {
   int numa;
   int auto_sync;
   int gpu_direct_flag;
+  int team_flag;
 
   KokkosLMP(class LAMMPS *, int, char **);
   ~KokkosLMP();
diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index b88c92ff73..16d7c3cbd2 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -448,6 +448,52 @@ struct s_EV_FLOAT_REAX {
 };
 typedef struct s_EV_FLOAT_REAX EV_FLOAT_REAX;
 
+struct s_FEV_FLOAT {
+  F_FLOAT f[3];
+  E_FLOAT evdwl;
+  E_FLOAT ecoul;
+  E_FLOAT v[6];
+  KOKKOS_INLINE_FUNCTION
+  s_FEV_FLOAT() {
+    f[0] = 0; f[1] = 0; f[2] = 0;
+    evdwl = 0;
+    ecoul = 0;
+    v[0] = 0; v[1] = 0; v[2] = 0;
+    v[3] = 0; v[4] = 0; v[5] = 0;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator+=(const s_FEV_FLOAT &rhs) {
+    f[0] += rhs.f[0];
+    f[1] += rhs.f[1];
+    f[2] += rhs.f[2];
+    evdwl += rhs.evdwl;
+    ecoul += rhs.ecoul;
+    v[0] += rhs.v[0];
+    v[1] += rhs.v[1];
+    v[2] += rhs.v[2];
+    v[3] += rhs.v[3];
+    v[4] += rhs.v[4];
+    v[5] += rhs.v[5];
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator+=(const volatile s_FEV_FLOAT &rhs) volatile {
+    f[0] += rhs.f[0];
+    f[1] += rhs.f[1];
+    f[2] += rhs.f[2];
+    evdwl += rhs.evdwl;
+    ecoul += rhs.ecoul;
+    v[0] += rhs.v[0];
+    v[1] += rhs.v[1];
+    v[2] += rhs.v[2];
+    v[3] += rhs.v[3];
+    v[4] += rhs.v[4];
+    v[5] += rhs.v[5];
+  }
+};
+typedef struct s_FEV_FLOAT FEV_FLOAT;
+
 #ifndef PREC_POS
 #define PREC_POS PRECISION
 #endif
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index ab616d2c07..8758b2f03c 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -86,6 +86,7 @@ struct PairComputeFunctor  {
                           NeighListKokkos<device_type>* list_ptr):
   c(*c_ptr),list(*list_ptr) {
     // allocate duplicated memory
+    f = c.f;
     dup_f     = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, NeedDup<NEIGHFLAG,device_type>::value >(c.f);
     dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, NeedDup<NEIGHFLAG,device_type>::value >(c.d_eatom);
     dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, NeedDup<NEIGHFLAG,device_type>::value >(c.d_vatom);
@@ -255,6 +256,329 @@ struct PairComputeFunctor  {
     return ev;
   }
 
+  // Use TeamPolicy, assume Newton off, Full Neighborlist, and no energy/virial
+  // Loop over neighbors of one atom without coulomb interaction
+  // This function is called in parallel
+  KOKKOS_FUNCTION
+  void compute_item_team(Kokkos::TeamPolicy<>::member_type team,
+                         const NeighListKokkos<device_type> &list, const NoCoulTag&) const {
+
+    const int inum = team.league_size();
+    const int atoms_per_team = team.team_size();
+    const int firstatom = team.league_rank()*atoms_per_team;
+    const int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum;
+    Kokkos::parallel_for(Kokkos::TeamThreadRange(team, firstatom, lastatom), [&] (const int &ii) {
+
+      const int i = list.d_ilist[ii];
+      const X_FLOAT xtmp = c.x(i,0);
+      const X_FLOAT ytmp = c.x(i,1);
+      const X_FLOAT ztmp = c.x(i,2);
+      const int itype = c.type(i);
+    
+      const AtomNeighborsConst neighbors_i = list.get_neighbors_const(i);
+      const int jnum = list.d_numneigh[i];
+
+      t_scalar3<double> fsum;
+
+      Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,jnum),
+        [&] (const int jj, t_scalar3<double>& ftmp) {
+
+        int j = neighbors_i(jj);
+        const F_FLOAT factor_lj = c.special_lj[sbmask(j)];
+        j &= NEIGHMASK;
+        const X_FLOAT delx = xtmp - c.x(j,0);
+        const X_FLOAT dely = ytmp - c.x(j,1);
+        const X_FLOAT delz = ztmp - c.x(j,2);
+        const int jtype = c.type(j);
+        const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+        if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
+    
+          const F_FLOAT fpair = factor_lj*c.template compute_fpair<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
+
+          ftmp.x += delx*fpair;
+          ftmp.y += dely*fpair;
+          ftmp.z += delz*fpair;
+        }
+
+      },fsum);
+
+      Kokkos::single(Kokkos::PerThread(team), [&] (){
+        f(i,0) += fsum.x;
+        f(i,1) += fsum.y;
+        f(i,2) += fsum.z;
+      });
+
+    });
+  }
+
+  // Use TeamPolicy, assume Newton off, Full Neighborlist, and no energy/virial
+  // Loop over neighbors of one atom with coulomb interaction
+  // This function is called in parallel
+  KOKKOS_FUNCTION
+  void compute_item_team(Kokkos::TeamPolicy<>::member_type team,
+                         const NeighListKokkos<device_type> &list, const CoulTag& ) const {
+
+    const int inum = team.league_size();
+    const int atoms_per_team = team.team_size();
+    int firstatom = team.league_rank()*atoms_per_team;
+    int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum;
+    Kokkos::parallel_for(Kokkos::TeamThreadRange(team, firstatom, lastatom), [&] (const int &ii) {
+
+      const int i = list.d_ilist[ii];
+      const X_FLOAT xtmp = c.x(i,0);
+      const X_FLOAT ytmp = c.x(i,1);
+      const X_FLOAT ztmp = c.x(i,2);
+      const int itype = c.type(i);
+      const F_FLOAT qtmp = c.q(i);
+
+      const AtomNeighborsConst neighbors_i = list.get_neighbors_const(i);
+      const int jnum = list.d_numneigh[i];
+
+      t_scalar3<double> fsum;
+
+      Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,jnum),
+        [&] (const int jj, t_scalar3<double>& ftmp) {
+        int j = neighbors_i(jj);
+        const F_FLOAT factor_lj = c.special_lj[sbmask(j)];
+        const F_FLOAT factor_coul = c.special_coul[sbmask(j)];
+        j &= NEIGHMASK;
+        const X_FLOAT delx = xtmp - c.x(j,0);
+        const X_FLOAT dely = ytmp - c.x(j,1);
+        const X_FLOAT delz = ztmp - c.x(j,2);
+        const int jtype = c.type(j);
+        const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+        if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
+
+          F_FLOAT fpair = F_FLOAT();
+
+          if(rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype)))
+            fpair+=factor_lj*c.template compute_fpair<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
+          if(rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype)))
+            fpair+=c.template compute_fcoul<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype,factor_coul,qtmp);
+
+          ftmp.x += delx*fpair;
+          ftmp.y += dely*fpair;
+          ftmp.z += delz*fpair;
+        }
+      },fsum);
+
+      Kokkos::single(Kokkos::PerThread(team), [&] (){
+      f(i,0) += fsum.x;
+      f(i,1) += fsum.y;
+      f(i,2) += fsum.z;
+      });
+    });
+  }
+
+
+  // Use TeamPolicy, assume Newton off, Full Neighborlist, and energy/virial
+  // Loop over neighbors of one atom without coulomb interaction
+  // This function is called in parallel
+  KOKKOS_FUNCTION
+  EV_FLOAT compute_item_team_ev(Kokkos::TeamPolicy<>::member_type team,
+                                const NeighListKokkos<device_type> &list, const NoCoulTag&) const {
+
+    EV_FLOAT ev;
+
+    const int inum = team.league_size();
+    const int atoms_per_team = team.team_size();
+    const int firstatom = team.league_rank()*atoms_per_team;
+    const int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum;
+    Kokkos::parallel_for(Kokkos::TeamThreadRange(team, firstatom, lastatom), [&] (const int &ii) {
+
+
+      const int i = list.d_ilist[ii];
+      const X_FLOAT xtmp = c.x(i,0);
+      const X_FLOAT ytmp = c.x(i,1);
+      const X_FLOAT ztmp = c.x(i,2);
+      const int itype = c.type(i);
+    
+      const AtomNeighborsConst neighbors_i = list.get_neighbors_const(i);
+      const int jnum = list.d_numneigh[i];
+
+      FEV_FLOAT fev;
+
+      Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,jnum),
+        [&] (const int jj, FEV_FLOAT& fev_tmp) {
+
+        int j = neighbors_i(jj);
+        const F_FLOAT factor_lj = c.special_lj[sbmask(j)];
+        j &= NEIGHMASK;
+        const X_FLOAT delx = xtmp - c.x(j,0);
+        const X_FLOAT dely = ytmp - c.x(j,1);
+        const X_FLOAT delz = ztmp - c.x(j,2);
+        const int jtype = c.type(j);
+        const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+        if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
+    
+          const F_FLOAT fpair = factor_lj*c.template compute_fpair<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
+
+          fev_tmp.f[0] += delx*fpair;
+          fev_tmp.f[1] += dely*fpair;
+          fev_tmp.f[2] += delz*fpair;
+
+          F_FLOAT evdwl = 0.0;
+          if (c.eflag) {
+            evdwl = factor_lj * c.template compute_evdwl<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
+            fev.evdwl += 0.5*evdwl;
+          }
+          if (c.vflag_either) {
+            fev.v[0] += 0.5*delx*delx*fpair;
+            fev.v[1] += 0.5*dely*dely*fpair;
+            fev.v[2] += 0.5*delz*delz*fpair;
+            fev.v[3] += 0.5*delx*dely*fpair;
+            fev.v[4] += 0.5*delx*delz*fpair;
+            fev.v[5] += 0.5*dely*delz*fpair;
+          }
+        }
+      },fev);
+
+      Kokkos::single(Kokkos::PerThread(team), [&] (){
+        f(i,0) += fev.f[0];
+        f(i,1) += fev.f[1];
+        f(i,2) += fev.f[2];
+
+        if (c.eflag_global)
+          ev.evdwl += fev.evdwl;
+
+        if (c.eflag_atom)
+          d_eatom(i,0) += fev.evdwl;
+
+        if (c.vflag_global) {
+          ev.v[0] += fev.v[0];
+          ev.v[1] += fev.v[1];
+          ev.v[2] += fev.v[2];
+          ev.v[3] += fev.v[3];
+          ev.v[4] += fev.v[4];
+          ev.v[5] += fev.v[5];
+        }
+
+        if (c.vflag_atom) {
+          d_vatom(i,0) += fev.v[0];
+          d_vatom(i,1) += fev.v[1];
+          d_vatom(i,2) += fev.v[2];
+          d_vatom(i,3) += fev.v[3];
+          d_vatom(i,4) += fev.v[4];
+          d_vatom(i,5) += fev.v[5];
+        }
+      });
+    });
+    return ev;
+  }
+
+  // Use TeamPolicy, assume Newton off, Full Neighborlist, and energy/virial
+  // Loop over neighbors of one atom with coulomb interaction
+  // This function is called in parallel
+  KOKKOS_FUNCTION
+  EV_FLOAT compute_item_team_ev(Kokkos::TeamPolicy<>::member_type team,
+                                const NeighListKokkos<device_type> &list, const CoulTag& ) const {
+
+    EV_FLOAT ev;
+
+    const int inum = team.league_size();
+    const int atoms_per_team = team.team_size();
+    int firstatom = team.league_rank()*atoms_per_team;
+    int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum;
+    Kokkos::parallel_for(Kokkos::TeamThreadRange(team, firstatom, lastatom), [&] (const int &ii) {
+
+      const int i = list.d_ilist[ii];
+      const X_FLOAT xtmp = c.x(i,0);
+      const X_FLOAT ytmp = c.x(i,1);
+      const X_FLOAT ztmp = c.x(i,2);
+      const int itype = c.type(i);
+      const F_FLOAT qtmp = c.q(i);
+
+      const AtomNeighborsConst neighbors_i = list.get_neighbors_const(i);
+      const int jnum = list.d_numneigh[i];
+
+      FEV_FLOAT fev;
+
+      Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,jnum),
+        [&] (const int jj, FEV_FLOAT& fev_tmp) {
+        int j = neighbors_i(jj);
+        const F_FLOAT factor_lj = c.special_lj[sbmask(j)];
+        const F_FLOAT factor_coul = c.special_coul[sbmask(j)];
+        j &= NEIGHMASK;
+        const X_FLOAT delx = xtmp - c.x(j,0);
+        const X_FLOAT dely = ytmp - c.x(j,1);
+        const X_FLOAT delz = ztmp - c.x(j,2);
+        const int jtype = c.type(j);
+        const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+        if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
+
+          F_FLOAT fpair = F_FLOAT();
+
+          if(rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype)))
+            fpair+=factor_lj*c.template compute_fpair<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
+          if(rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype)))
+            fpair+=c.template compute_fcoul<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype,factor_coul,qtmp);
+
+          fev.f[0] += delx*fpair;
+          fev.f[1] += dely*fpair;
+          fev.f[2] += delz*fpair;
+
+          F_FLOAT evdwl = 0.0;
+          F_FLOAT ecoul = 0.0;
+          if (c.eflag) {
+            if(rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype))) {
+              evdwl = factor_lj * c.template compute_evdwl<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
+              ev.evdwl += 0.5*evdwl;
+            }
+            if(rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype))) {
+              ecoul = c.template compute_ecoul<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype,factor_coul,qtmp);
+              ev.ecoul += 0.5*ecoul;
+            }
+          }
+          if (c.vflag) {
+            fev.v[0] += 0.5*delx*delx*fpair;
+            fev.v[1] += 0.5*dely*dely*fpair;
+            fev.v[2] += 0.5*delz*delz*fpair;
+            fev.v[3] += 0.5*delx*dely*fpair;
+            fev.v[4] += 0.5*delx*delz*fpair;
+            fev.v[5] += 0.5*dely*delz*fpair;
+          }
+        }
+      },fev);
+
+      Kokkos::single(Kokkos::PerThread(team), [&] (){
+        f(i,0) += fev.f[0];
+        f(i,1) += fev.f[1];
+        f(i,2) += fev.f[2];
+
+        if (c.eflag_global) {
+          ev.evdwl += fev.evdwl;
+          ev.ecoul += fev.ecoul;
+        }
+
+        if (c.eflag_atom)
+          d_eatom(i,0) += fev.evdwl + fev.ecoul;
+
+        if (c.vflag_global) {
+          ev.v[0] += fev.v[0];
+          ev.v[1] += fev.v[1];
+          ev.v[2] += fev.v[2];
+          ev.v[3] += fev.v[3];
+          ev.v[4] += fev.v[4];
+          ev.v[5] += fev.v[5];
+        }
+
+        if (c.vflag_atom) {
+          d_vatom(i,0) += fev.v[0];
+          d_vatom(i,1) += fev.v[1];
+          d_vatom(i,2) += fev.v[2];
+          d_vatom(i,3) += fev.v[3];
+          d_vatom(i,4) += fev.v[4];
+          d_vatom(i,5) += fev.v[5];
+        }
+      });
+    });
+    return ev;
+  }
+
   KOKKOS_INLINE_FUNCTION
     void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
       const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
@@ -355,6 +679,16 @@ struct PairComputeFunctor  {
     else
       energy_virial += compute_item<1,0>(i,list,typename DoCoul<PairStyle::COUL_FLAG>::type());
   }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const typename Kokkos::TeamPolicy<>::member_type& team) const {
+    compute_item_team(team,list,typename DoCoul<PairStyle::COUL_FLAG>::type());
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const typename Kokkos::TeamPolicy<>::member_type& team, value_type &energy_virial) const {
+    energy_virial += compute_item_team_ev(team,list,typename DoCoul<PairStyle::COUL_FLAG>::type());
+  }
 };
 
 template <class PairStyle, bool STACKPARAMS, class Specialisation>
@@ -489,6 +823,15 @@ struct PairComputeFunctor<PairStyle,N2,STACKPARAMS,Specialisation>  {
   void operator()(const int i, value_type &energy_virial) const {
     energy_virial += compute_item<1,0>(i,list,typename DoCoul<PairStyle::COUL_FLAG>::type());
   }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const typename Kokkos::TeamPolicy<>::member_type& team) const
+  {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const typename Kokkos::TeamPolicy<>::member_type& team, value_type &energy_virial) const
+  {}
+
 };
 
 // Filter out Neighflags which are not supported for PairStyle
@@ -507,20 +850,52 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename Kokkos::Impl::enable
   return ev;
 }
 
+template<class FunctorStyle>
+int GetTeamSize(FunctorStyle& functor, int team_size, int vector_length) {
+    int team_size_max = Kokkos::TeamPolicy<>::team_size_max(functor);
+
+#ifdef KOKKOS_ENABLE_CUDA
+    if(team_size*vector_length > team_size_max)
+      team_size = team_size_max/vector_length;
+#else
+    team_size = 1;
+#endif
+    return team_size;
+}
+
 // Submit ParallelFor for NEIGHFLAG=HALF,HALFTHREAD,FULL,N2
 template<class PairStyle, unsigned NEIGHFLAG, class Specialisation>
 EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename Kokkos::Impl::enable_if<(NEIGHFLAG&PairStyle::EnabledNeighFlags) != 0, NeighListKokkos<typename PairStyle::device_type>*>::type list) {
   EV_FLOAT ev;
-  if(fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) {
-    PairComputeFunctor<PairStyle,NEIGHFLAG,false,Specialisation > ff(fpair,list);
-    if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev);
-    else                              Kokkos::parallel_for(list->inum,ff);
-    ff.contribute();
+  if (fpair->lmp->kokkos->team_flag) {
+    int vector_length = 8;
+    int atoms_per_team = 32;
+
+    if(fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) {
+      PairComputeFunctor<PairStyle,NEIGHFLAG,false,Specialisation > ff(fpair,list);
+      atoms_per_team = GetTeamSize(ff, atoms_per_team, vector_length);
+      Kokkos::TeamPolicy<Kokkos::IndexType<int> > policy(list->inum,atoms_per_team,vector_length);
+      if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev);
+      else                              Kokkos::parallel_for(policy,ff);
+    } else {
+      PairComputeFunctor<PairStyle,NEIGHFLAG,true,Specialisation > ff(fpair,list);
+      atoms_per_team = GetTeamSize(ff, atoms_per_team, vector_length);
+      Kokkos::TeamPolicy<Kokkos::IndexType<int> > policy(list->inum,atoms_per_team,vector_length);
+      if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev);
+      else                              Kokkos::parallel_for(policy,ff);
+    }
   } else {
-    PairComputeFunctor<PairStyle,NEIGHFLAG,true,Specialisation > ff(fpair,list);
-    if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev);
-    else                              Kokkos::parallel_for(list->inum,ff);
-    ff.contribute();
+    if(fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) {
+      PairComputeFunctor<PairStyle,NEIGHFLAG,false,Specialisation > ff(fpair,list);
+      if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev);
+      else                              Kokkos::parallel_for(list->inum,ff);
+      ff.contribute();
+    } else {
+      PairComputeFunctor<PairStyle,NEIGHFLAG,true,Specialisation > ff(fpair,list);
+      if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev);
+      else                              Kokkos::parallel_for(list->inum,ff);
+      ff.contribute();
+    }
   }
   return ev;
 }

From 101948ce1e2c0084b1b4e9774446e9e751a98132 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= <erozic@zoho.eu>
Date: Thu, 21 Feb 2019 01:49:04 +0100
Subject: [PATCH 025/760] Added a Morse potential option to 'fix wall/region'

---
 src/fix_wall_region.cpp | 34 ++++++++++++++++++++++++++++++----
 src/fix_wall_region.h   |  2 ++
 2 files changed, 32 insertions(+), 4 deletions(-)

diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp
index ff147d7446..2b16ec3bf4 100644
--- a/src/fix_wall_region.cpp
+++ b/src/fix_wall_region.cpp
@@ -31,7 +31,7 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
 
-enum{LJ93,LJ126,LJ1043,COLLOID,HARMONIC};
+enum{LJ93,LJ126,LJ1043,MORSE,COLLOID,HARMONIC};
 
 /* ---------------------------------------------------------------------- */
 
@@ -39,7 +39,7 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   idregion(NULL)
 {
-  if (narg != 8) error->all(FLERR,"Illegal fix wall/region command");
+  if (narg < 8) error->all(FLERR,"Illegal fix wall/region command");
 
   scalar_flag = 1;
   vector_flag = 1;
@@ -63,6 +63,7 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) :
   if (strcmp(arg[4],"lj93") == 0) style = LJ93;
   else if (strcmp(arg[4],"lj126") == 0) style = LJ126;
   else if (strcmp(arg[4],"lj1043") == 0) style = LJ1043;
+  else if (strcmp(arg[4],"morse") == 0) style = MORSE;
   else if (strcmp(arg[4],"colloid") == 0) style = COLLOID;
   else if (strcmp(arg[4],"harmonic") == 0) style = HARMONIC;
   else error->all(FLERR,"Illegal fix wall/region command");
@@ -73,6 +74,14 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) :
   sigma = force->numeric(FLERR,arg[6]);
   cutoff = force->numeric(FLERR,arg[7]);
 
+  if (style == MORSE) {
+    if (narg != 9)
+      error->all(FLERR,"Illegal fix wall/region command");
+    else
+      alpha = force->numeric(FLERR,arg[8]);
+  } else if (narg != 8)
+      error->all(FLERR,"Illegal fix wall/region command");
+
   if (cutoff <= 0.0) error->all(FLERR,"Fix wall/region cutoff <= 0.0");
 
   eflag = 0;
@@ -157,12 +166,15 @@ void FixWallRegion::init()
     coeff5 = coeff1 * 10.0;
     coeff6 = coeff2 * 4.0;
     coeff7 = coeff3 * 3.0;
-
     double rinv = 1.0/cutoff;
     double r2inv = rinv*rinv;
     double r4inv = r2inv*r2inv;
     offset = coeff1*r4inv*r4inv*r2inv - coeff2*r4inv -
       coeff3*pow(cutoff+coeff4,-3.0);
+  } else if (style == MORSE) {
+    coeff1 = 2 * epsilon * alpha;
+    double alpha_dr = -alpha * (cutoff - sigma);
+    offset = epsilon * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr));
   } else if (style == COLLOID) {
     coeff1 = -4.0/315.0 * epsilon * pow(sigma,6.0);
     coeff2 = -2.0/3.0 * epsilon;
@@ -253,6 +265,7 @@ void FixWallRegion::post_force(int vflag)
         if (style == LJ93) lj93(region->contact[m].r);
         else if (style == LJ126) lj126(region->contact[m].r);
         else if (style == LJ1043) lj1043(region->contact[m].r);
+        else if (style == MORSE) morse(region->contact[m].r);
         else if (style == COLLOID) colloid(region->contact[m].r,radius[i]);
         else harmonic(region->contact[m].r);
 
@@ -287,7 +300,7 @@ void FixWallRegion::post_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixWallRegion::post_force_respa(int vflag, int ilevel, int /*iloop*/)
+void FixWallRegion::post_force_respa(int vflag, int ilevel, int iloop)
 {
   if (ilevel == ilevel_respa) post_force(vflag);
 }
@@ -375,6 +388,19 @@ void FixWallRegion::lj1043(double r)
     coeff3*pow(r+coeff4,-3.0) - offset;
 }
 
+/* ----------------------------------------------------------------------
+   Morse interaction for particle with wall
+   compute eng and fwall = magnitude of wall force
+------------------------------------------------------------------------- */
+
+void FixWallRegion::morse(double r)
+{
+  double dr = r - sigma;
+  double dexp = exp(-alpha * dr);
+  fwall = coeff1 * (dexp*dexp - dexp) / r;
+  eng = epsilon * (dexp*dexp - 2.0*dexp) - offset;
+}
+
 /* ----------------------------------------------------------------------
    colloid interaction for finite-size particle of rad with wall
    compute eng and fwall = magnitude of wall force
diff --git a/src/fix_wall_region.h b/src/fix_wall_region.h
index e3688c99ee..663a12b257 100644
--- a/src/fix_wall_region.h
+++ b/src/fix_wall_region.h
@@ -41,6 +41,7 @@ class FixWallRegion : public Fix {
  private:
   int style,iregion;
   double epsilon,sigma,cutoff;
+  double alpha;
   int eflag;
   double ewall[4],ewall_all[4];
   int ilevel_respa;
@@ -53,6 +54,7 @@ class FixWallRegion : public Fix {
   void lj93(double);
   void lj126(double);
   void lj1043(double);
+  void morse(double);
   void colloid(double, double);
   void harmonic(double);
 };

From 4ea7d733e8eab688c29948d45e61536f367b4ee2 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= <erozic@zoho.eu>
Date: Thu, 21 Feb 2019 02:17:19 +0100
Subject: [PATCH 026/760] Initial commit...

---
 src/USER-MISC/pair_cosine_squared.cpp | 473 ++++++++++++++++++++++++++
 src/USER-MISC/pair_cosine_squared.h   |  95 ++++++
 2 files changed, 568 insertions(+)
 create mode 100644 src/USER-MISC/pair_cosine_squared.cpp
 create mode 100644 src/USER-MISC/pair_cosine_squared.h

diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp
new file mode 100644
index 0000000000..db3d8a6aa7
--- /dev/null
+++ b/src/USER-MISC/pair_cosine_squared.cpp
@@ -0,0 +1,473 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   Contributing authors: Eugen Rozic (University College London)
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_cosine_squared.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairCosineSquared::PairCosineSquared(LAMMPS *lmp) : Pair(lmp)
+{
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairCosineSquared::~PairCosineSquared()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(w);
+    memory->destroy(cut);
+    memory->destroy(wcaflag);
+
+    memory->destroy(lj12_e);
+    memory->destroy(lj6_e);
+    memory->destroy(lj12_f);
+    memory->destroy(lj6_f);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairCosineSquared::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+  memory->create(setflag, n+1, n+1, "pair:setflag");
+  memory->create(cutsq, n+1, n+1, "pair:cutsq");
+
+  memory->create(cut, n+1, n+1, "pair:cut");
+  memory->create(epsilon, n+1, n+1, "pair:epsilon");
+  memory->create(sigma, n+1, n+1, "pair:sigma");
+  memory->create(w, n+1, n+1, "pair:w");
+  memory->create(wcaflag, n+1, n+1, "pair:wcaflag");
+
+  memory->create(lj12_e, n+1, n+1, "pair:lj12_e");
+  memory->create(lj6_e, n+1, n+1, "pair:lj6_e");
+  memory->create(lj12_f, n+1, n+1, "pair:lj12_f");
+  memory->create(lj6_f, n+1, n+1, "pair:lj6_f");
+
+  for (int i = 1; i <= n; i++) {
+    for (int j = i; j <= n; j++) {
+      setflag[i][j] = 0;
+      wcaflag[i][j] = 0;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairCosineSquared::settings(int narg, char **arg)
+{
+  if (narg != 1) {
+    error->all(FLERR, "Illegal pair_style command (wrong number of params)");
+  }
+
+  cut_global = force->numeric(FLERR, arg[0]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i, j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j])
+          cut[i][j] = cut_global;
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairCosineSquared::coeff(int narg, char **arg)
+{
+  if (narg < 4 || narg > 6)
+    error->all(FLERR, "Incorrect args for pair coefficients (too few or too many)");
+  
+  if (!allocated)
+    allocate();
+
+  int ilo, ihi, jlo, jhi;
+  force->bounds(FLERR, arg[0], atom->ntypes, ilo, ihi);
+  force->bounds(FLERR, arg[1], atom->ntypes, jlo, jhi);
+
+  double epsilon_one = force->numeric(FLERR, arg[2]);
+  double sigma_one = force->numeric(FLERR, arg[3]);
+
+  double cut_one = cut_global;
+  double wca_one = 0;
+  if (narg == 6) {
+    cut_one = force->numeric(FLERR, arg[4]);
+    if (strcmp(arg[5], "wca") == 0) {
+      wca_one = 1;
+    } else {
+      error->all(FLERR, "Incorrect args for pair coefficients (unknown option)");
+    }
+  } else if (narg == 5) {
+    if (strcmp(arg[4], "wca") == 0) {
+      wca_one = 1;
+    } else {
+      cut_one = force->numeric(FLERR, arg[4]);
+    }
+  }
+
+  if (cut_one <= sigma_one)
+    error->all(FLERR, "Incorrect args for pair coefficients (cutoff <= sigma)");
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      cut[i][j] = cut_one;
+      wcaflag[i][j] = wca_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0)
+    error->all(FLERR, "Incorrect args for pair coefficients (none set)");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style (unneccesary)
+------------------------------------------------------------------------- */
+
+/*
+void PairCosineSquared::init_style()
+{
+  neighbor->request(this,instance_me);
+}
+*/
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairCosineSquared::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0)
+    error->all(FLERR, "Mixing not supported in pair_style cosine/squared");
+
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
+  cut[j][i] = cut[i][j];
+  wcaflag[j][i] = wcaflag[i][j];
+
+  w[j][i] = w[i][j] = cut[i][j] - sigma[i][j];
+
+  if (wcaflag[i][j]) {
+    lj12_e[j][i] = lj12_e[i][j] = epsilon[i][j] * pow(sigma[i][j], 12.0);
+    lj6_e[j][i] = lj6_e[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j], 6.0);
+    lj12_f[j][i] = lj12_f[i][j] = 12.0 * epsilon[i][j] * pow(sigma[i][j], 12.0);
+    lj6_f[j][i] = lj6_f[i][j] = 12.0 * epsilon[i][j] * pow(sigma[i][j], 6.0);
+  }
+
+  // Note: cutsq is set in pair.cpp
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   this is here to throw errors & warnings for given options
+------------------------------------------------------------------------- */
+
+void PairCosineSquared::modify_params(int narg, char **arg)
+{
+  Pair::modify_params(narg, arg);
+
+  int iarg = 0;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg], "mix") == 0) {
+      error->all(FLERR, "pair_modify mix not supported for pair_style cosine/squared");
+    } else if (strcmp(arg[iarg], "shift") == 0) {
+      error->warning(FLERR, "pair_modify shift is meaningless for pair_style cosine/squared");
+      offset_flag = 0;
+    } else if (strcmp(arg[iarg], "tail") == 0) {
+      error->warning(FLERR, "pair_modify tail is meaningless for pair_style cosine/squared");
+      tail_flag = 0;
+    }
+    iarg++;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairCosineSquared::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i, j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j], sizeof(int), 1, fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j], sizeof(double), 1, fp);
+        fwrite(&sigma[i][j], sizeof(double), 1, fp);
+        fwrite(&cut[i][j], sizeof(double), 1, fp);
+        fwrite(&wcaflag[i][j], sizeof(int), 1, fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairCosineSquared::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++) {
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0)
+        fread(&setflag[i][j], sizeof(int), 1, fp);
+      MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j], sizeof(double), 1, fp);
+          fread(&sigma[i][j], sizeof(double), 1, fp);
+          fread(&cut[i][j], sizeof(double), 1, fp);
+          fread(&wcaflag[i][j], sizeof(int), 1, fp);
+        }
+        MPI_Bcast(&epsilon[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&sigma[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&wcaflag[i][j], 1, MPI_INT, 0, world);
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairCosineSquared::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_global, sizeof(double), 1, fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairCosineSquared::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    fread(&cut_global, sizeof(double), 1, fp);
+  }
+  MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairCosineSquared::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp, "%d %g %g %g %d\n", i, epsilon[i][i], sigma[i][i],
+            cut[i][i], wcaflag[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairCosineSquared::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp, "%d %d %g %g %g %d\n", i, j, epsilon[i][j], sigma[i][j],
+              cut[i][j], wcaflag[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCosineSquared::compute(int eflag, int vflag)
+{
+  int i, j, ii, jj, inum, jnum, itype, jtype;
+  int *ilist, *jlist, *numneigh, **firstneigh;
+  double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
+  double r, rsq, r2inv, r6inv;
+  double factor_lj, force_lj, force_cos, cosone;
+
+  evdwl = 0.0;
+  if (eflag || vflag)
+    ev_setup(eflag, vflag);
+  else
+    evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+
+        /*
+          This is exactly what the "single" method does, in fact it could be called
+          here instead of repeating the code but here energy calculation is optional
+          so a little bit of calculation is possibly saved
+        */
+
+        r = sqrt(rsq);
+
+        if (r <= sigma[itype][jtype]) {
+          if (wcaflag[itype][jtype]) {
+            r2inv = 1.0/rsq;
+            r6inv = r2inv*r2inv*r2inv;
+            force_lj = r6inv*(lj12_f[itype][jtype]*r6inv - lj6_f[itype][jtype]);
+            fpair = factor_lj*force_lj*r2inv;
+            if (eflag) {
+              evdwl = factor_lj*r6inv * 
+                      (lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]);
+            }
+          } else {
+            fpair = 0.0;
+            if (eflag) {
+              evdwl = -factor_lj*epsilon[itype][jtype];
+            }
+          }
+        } else {
+          force_cos = -(MY_PI*epsilon[itype][jtype] / (2.0*w[itype][jtype])) *
+                      sin(MY_PI*(r-sigma[itype][jtype]) / w[itype][jtype]);
+          fpair = factor_lj*force_cos / r;
+          if (eflag) {
+            cosone = cos(MY_PI*(r-sigma[itype][jtype]) / (2.0*w[itype][jtype]));
+            evdwl = -factor_lj*epsilon[itype][jtype]*cosone*cosone;
+          }
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (evflag)
+          ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr)
+    virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   This is used be pair_write;
+   it is called only if rsq < cutsq[itype][jtype], no need to check that
+------------------------------------------------------------------------- */
+
+double PairCosineSquared::single(int i, int j, int itype, int jtype, double rsq,
+                         double factor_coul, double factor_lj,
+                         double &fforce)
+{
+  double r, r2inv, r6inv, cosone, force, energy;
+  
+  r = sqrt(rsq);
+
+  if (r <= sigma[itype][jtype]) {
+    if (wcaflag[itype][jtype]) {
+      r2inv = 1.0/rsq;
+      r6inv = r2inv*r2inv*r2inv;
+      force = r6inv*(lj12_f[itype][jtype]*r6inv - lj6_f[itype][jtype])*r2inv;
+      energy = r6inv*(lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]);
+    } else {
+      force = 0.0;
+      energy = -epsilon[itype][jtype];
+    }
+  } else {
+    cosone = cos(MY_PI*(r-sigma[itype][jtype]) / (2.0*w[itype][jtype]));
+    force = -(MY_PI*epsilon[itype][jtype] / (2.0*w[itype][jtype])) * 
+                 sin(MY_PI*(r-sigma[itype][jtype]) / w[itype][jtype]) / r;
+    energy = -epsilon[itype][jtype]*cosone*cosone;
+  }
+  fforce = factor_lj*force;
+  return factor_lj*energy;
+}
+
diff --git a/src/USER-MISC/pair_cosine_squared.h b/src/USER-MISC/pair_cosine_squared.h
new file mode 100644
index 0000000000..8c294e0d36
--- /dev/null
+++ b/src/USER-MISC/pair_cosine_squared.h
@@ -0,0 +1,95 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   Contributing authors: Eugen Rozic (University College London)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(cosine/squared, PairCosineSquared)
+
+#else
+
+#ifndef LMP_PAIR_LJ_COS_SQ_H
+#define LMP_PAIR_LJ_COS_SQ_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairCosineSquared : public Pair {
+ public:
+  PairCosineSquared(class LAMMPS *);
+  virtual ~PairCosineSquared();
+  void settings(int, char **);
+  void coeff(int, char **);
+  // void init_style();
+  double init_one(int, int);
+  void modify_params(int, char **);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  virtual void compute(int, int);
+  double single(int, int, int, int, double, double, double, double &);
+  // void *extract(const char *, int &);
+
+/* RESPA stuff not implemented...
+  void compute_inner();
+  void compute_middle();
+  void compute_outer(int, int);
+*/
+
+ protected:
+  double cut_global;
+  double **epsilon, **sigma, **w, **cut;
+  int **wcaflag;
+  double **lj12_e, **lj6_e, **lj12_f, **lj6_f;
+
+  virtual void allocate();
+};
+
+}  // namespace LAMMPS_NS
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Mixing not supported in pair_style cosine/squared
+
+Self-explanatory. All coefficients need to be specified explicitly.
+
+E: pair_modify mix not supported for pair_style cosine/squared
+
+Same as above, only when calling "pair_modify" command
+
+W: pair_modify shift/tail is meaningless for pair_style cosine/squared
+
+This style by definition gets to zero at cutoff distance, so there is nothing
+to shift and there is no tail contribution
+
+*/
+

From 0a02097e20354223d2f0a0c52618d125c22f314d Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 25 Feb 2019 08:39:54 -0700
Subject: [PATCH 027/760] Add squashed comm forward for Kokkos

---
 src/KOKKOS/atom_vec_kokkos.cpp | 100 +++++++++++++++++++++++++++++++++
 src/KOKKOS/atom_vec_kokkos.h   |   7 +++
 src/KOKKOS/comm_kokkos.cpp     |  43 ++++++++++++--
 src/KOKKOS/comm_kokkos.h       |   6 ++
 4 files changed, 152 insertions(+), 4 deletions(-)

diff --git a/src/KOKKOS/atom_vec_kokkos.cpp b/src/KOKKOS/atom_vec_kokkos.cpp
index 83af437eba..6fda61bc31 100644
--- a/src/KOKKOS/atom_vec_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_kokkos.cpp
@@ -267,6 +267,106 @@ int AtomVecKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, c
         return n*3;
 }
 
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType,int TRICLINIC>
+struct AtomVecKokkos_PackCommSelfSquash {
+  typedef DeviceType device_type;
+
+  typename ArrayTypes<DeviceType>::t_x_array_randomread _x;
+  typename ArrayTypes<DeviceType>::t_x_array _xw;
+  typename ArrayTypes<DeviceType>::t_int_2d_const _list;
+  typename ArrayTypes<DeviceType>::t_int_2d_const _pbc;
+  typename ArrayTypes<DeviceType>::t_int_1d_const _pbc_flag;
+  typename ArrayTypes<DeviceType>::t_int_1d_const _firstrecv;
+  typename ArrayTypes<DeviceType>::t_int_1d_const _sendnum_scan;
+  X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
+
+  AtomVecKokkos_PackCommSelfSquash(
+      const typename DAT::tdual_x_array &x,
+      const typename DAT::tdual_int_2d &list,
+      const typename DAT::tdual_int_2d &pbc,
+      const typename DAT::tdual_int_1d &pbc_flag,
+      const typename DAT::tdual_int_1d &firstrecv,
+      const typename DAT::tdual_int_1d &sendnum_scan,
+      const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
+      const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz):
+      _x(x.view<DeviceType>()),_xw(x.view<DeviceType>()),
+      _list(list.view<DeviceType>()),
+      _pbc(pbc.view<DeviceType>()),
+      _pbc_flag(pbc_flag.view<DeviceType>()),
+      _firstrecv(firstrecv.view<DeviceType>()),
+      _sendnum_scan(sendnum_scan.view<DeviceType>()),
+      _xprd(xprd),_yprd(yprd),_zprd(zprd),
+      _xy(xy),_xz(xz),_yz(yz) {};
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& ii) const {
+
+    int iswap = 0;
+    while (ii >= _sendnum_scan[iswap]) iswap++;
+    int i = ii;
+    if (iswap > 1)
+      i = ii - _sendnum_scan[iswap-1];
+    const int _nfirst = _firstrecv[iswap];
+
+      const int j = _list(iswap,i);
+      if (_pbc_flag(iswap) == 0) {
+          _xw(i+_nfirst,0) = _x(j,0);
+          _xw(i+_nfirst,1) = _x(j,1);
+          _xw(i+_nfirst,2) = _x(j,2);
+      } else {
+        if (TRICLINIC == 0) {
+          _xw(i+_nfirst,0) = _x(j,0) + _pbc(iswap,0)*_xprd;
+          _xw(i+_nfirst,1) = _x(j,1) + _pbc(iswap,1)*_yprd;
+          _xw(i+_nfirst,2) = _x(j,2) + _pbc(iswap,2)*_zprd;
+        } else {
+          _xw(i+_nfirst,0) = _x(j,0) + _pbc(iswap,0)*_xprd + _pbc(iswap,5)*_xy + _pbc(iswap,4)*_xz;
+          _xw(i+_nfirst,1) = _x(j,1) + _pbc(iswap,1)*_yprd + _pbc(iswap,3)*_yz;
+          _xw(i+_nfirst,2) = _x(j,2) + _pbc(iswap,2)*_zprd;
+        }
+      }
+
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecKokkos::pack_comm_self_squash(const int &n, const DAT::tdual_int_2d &list, const DAT::tdual_int_1d &sendnum_scan,
+                                         const DAT::tdual_int_1d &firstrecv, const DAT::tdual_int_1d &pbc_flag, const DAT::tdual_int_2d &pbc) {
+  if(commKK->forward_comm_on_host) {
+    sync(Host,X_MASK);
+    modified(Host,X_MASK);
+    if(domain->triclinic) {
+    struct AtomVecKokkos_PackCommSelfSquash<LMPHostType,1> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
+        domain->xprd,domain->yprd,domain->zprd,
+        domain->xy,domain->xz,domain->yz);
+    Kokkos::parallel_for(n,f);
+    } else {
+    struct AtomVecKokkos_PackCommSelfSquash<LMPHostType,0> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
+        domain->xprd,domain->yprd,domain->zprd,
+        domain->xy,domain->xz,domain->yz);
+    Kokkos::parallel_for(n,f);
+    }
+  } else {
+    sync(Device,X_MASK);
+    modified(Device,X_MASK);
+    if(domain->triclinic) {
+    struct AtomVecKokkos_PackCommSelfSquash<LMPDeviceType,1> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
+        domain->xprd,domain->yprd,domain->zprd,
+        domain->xy,domain->xz,domain->yz);
+    Kokkos::parallel_for(n,f);
+    } else {
+    struct AtomVecKokkos_PackCommSelfSquash<LMPDeviceType,0> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
+        domain->xprd,domain->yprd,domain->zprd,
+        domain->xy,domain->xz,domain->yz);
+    Kokkos::parallel_for(n,f);
+    }
+  }
+        return n*3;
+}
+
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h
index efe55c47ad..d8541ceb86 100644
--- a/src/KOKKOS/atom_vec_kokkos.h
+++ b/src/KOKKOS/atom_vec_kokkos.h
@@ -51,6 +51,13 @@ class AtomVecKokkos : public AtomVec {
                    const int & iswap, const int nfirst,
                    const int &pbc_flag, const int pbc[]);
 
+  virtual int
+    pack_comm_self_squash(const int &n, const DAT::tdual_int_2d &list,
+                          const DAT::tdual_int_1d &sendnum_scan,
+                          const DAT::tdual_int_1d &firstrecv,
+                          const DAT::tdual_int_1d &pbc_flag,
+                          const DAT::tdual_int_2d &pbc);
+
   virtual int
     pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &list,
                      const int & iswap, const DAT::tdual_xfloat_2d &buf,
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 1d31c07180..587f20a76d 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -242,10 +242,15 @@ void CommKokkos::forward_comm_device(int dummy)
       }
     } else {
       if (!ghost_velocity) {
-        if (sendnum[iswap])
-          n = avec->pack_comm_self(sendnum[iswap],k_sendlist,iswap,
-                                   firstrecv[iswap],pbc_flag[iswap],pbc[iswap]);
-        DeviceType::fence();
+        if (1) {
+          n = avec->pack_comm_self_squash(totalsend,k_sendlist,k_sendnum_scan,
+                          k_firstrecv,k_pbc_flag,k_pbc);
+        } else {
+          if (sendnum[iswap])
+            n = avec->pack_comm_self(sendnum[iswap],k_sendlist,iswap,
+                                     firstrecv[iswap],pbc_flag[iswap],pbc[iswap]);
+          DeviceType::fence();
+        }
       } else {
         n = avec->pack_comm_vel_kokkos(sendnum[iswap],k_sendlist,iswap,
                                        k_buf_send,pbc_flag[iswap],pbc[iswap]);
@@ -1036,6 +1041,36 @@ void CommKokkos::borders_device() {
     atomKK->sync(Host,TAG_MASK);
     atom->map_set();
   }
+
+  if (1) {
+     k_pbc          = DAT::tdual_int_2d("comm:pbc",nswap,6);
+     k_pbc_flag     = DAT::tdual_int_1d("comm:pbc_flag",nswap);
+     k_firstrecv    = DAT::tdual_int_1d("comm:firstrecv",nswap);
+     k_sendnum_scan = DAT::tdual_int_1d("comm:sendnum_scan",nswap);
+    int scan = 0;
+    for (int iswap = 0; iswap < nswap; iswap++) {
+      scan += sendnum[iswap];
+      k_sendnum_scan.h_view[iswap] = scan;
+      k_firstrecv.h_view[iswap] = firstrecv[iswap];
+      k_pbc_flag.h_view[iswap] = pbc_flag[iswap];
+      k_pbc.h_view(iswap,0) = pbc[iswap][0];
+      k_pbc.h_view(iswap,1) = pbc[iswap][1];
+      k_pbc.h_view(iswap,2) = pbc[iswap][2];
+      k_pbc.h_view(iswap,3) = pbc[iswap][3];
+      k_pbc.h_view(iswap,4) = pbc[iswap][4];
+      k_pbc.h_view(iswap,5) = pbc[iswap][5];
+    }
+    totalsend = scan;
+    k_pbc         .modify<LMPHostType>();
+    k_pbc_flag    .modify<LMPHostType>();
+    k_firstrecv   .modify<LMPHostType>();
+    k_sendnum_scan.modify<LMPHostType>();
+
+    k_pbc         .sync<LMPDeviceType>();
+    k_pbc_flag    .sync<LMPDeviceType>();    
+    k_firstrecv   .sync<LMPDeviceType>();    
+    k_sendnum_scan.sync<LMPDeviceType>();    
+  }
 }
 /* ----------------------------------------------------------------------
    realloc the size of the send buffer as needed with BUFFACTOR and bufextra
diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h
index f137655cb8..bf2ee8822f 100644
--- a/src/KOKKOS/comm_kokkos.h
+++ b/src/KOKKOS/comm_kokkos.h
@@ -63,6 +63,12 @@ class CommKokkos : public CommBrick {
   //double *buf_send;                 // send buffer for all comm
   //double *buf_recv;                 // recv buffer for all comm
 
+  DAT::tdual_int_2d k_pbc;
+  DAT::tdual_int_1d k_pbc_flag;
+  DAT::tdual_int_1d k_firstrecv;
+  DAT::tdual_int_1d k_sendnum_scan;
+  int totalsend;
+
   int max_buf_pair;
   DAT::tdual_xfloat_1d k_buf_send_pair;
   DAT::tdual_xfloat_1d k_buf_recv_pair;

From 85a14ebcb8fde53d5398671cb4f38990710d0346 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 25 Feb 2019 09:17:34 -0700
Subject: [PATCH 028/760] Fix issue with comm squash

---
 src/KOKKOS/atom_vec_kokkos.cpp |  3 ++-
 src/KOKKOS/comm_kokkos.cpp     | 21 ++++++++++++---------
 2 files changed, 14 insertions(+), 10 deletions(-)

diff --git a/src/KOKKOS/atom_vec_kokkos.cpp b/src/KOKKOS/atom_vec_kokkos.cpp
index 6fda61bc31..5a1b1bde22 100644
--- a/src/KOKKOS/atom_vec_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_kokkos.cpp
@@ -307,10 +307,11 @@ struct AtomVecKokkos_PackCommSelfSquash {
     int iswap = 0;
     while (ii >= _sendnum_scan[iswap]) iswap++;
     int i = ii;
-    if (iswap > 1)
+    if (iswap > 0)
       i = ii - _sendnum_scan[iswap-1];
     const int _nfirst = _firstrecv[iswap];
 
+
       const int j = _list(iswap,i);
       if (_pbc_flag(iswap) == 0) {
           _xw(i+_nfirst,0) = _x(j,0);
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 587f20a76d..c288a0e4a1 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -187,6 +187,13 @@ void CommKokkos::forward_comm_device(int dummy)
   k_sendlist.sync<DeviceType>();
   atomKK->sync(ExecutionSpaceFromDevice<DeviceType>::space,X_MASK);
 
+  int comm_squash = 1;
+  if (comm_squash) {
+    n = avec->pack_comm_self_squash(totalsend,k_sendlist,k_sendnum_scan,
+                    k_firstrecv,k_pbc_flag,k_pbc);
+    DeviceType::fence();
+  } else {
+
   for (int iswap = 0; iswap < nswap; iswap++) {
     if (sendproc[iswap] != me) {
       if (comm_x_only) {
@@ -242,15 +249,10 @@ void CommKokkos::forward_comm_device(int dummy)
       }
     } else {
       if (!ghost_velocity) {
-        if (1) {
-          n = avec->pack_comm_self_squash(totalsend,k_sendlist,k_sendnum_scan,
-                          k_firstrecv,k_pbc_flag,k_pbc);
-        } else {
-          if (sendnum[iswap])
-            n = avec->pack_comm_self(sendnum[iswap],k_sendlist,iswap,
-                                     firstrecv[iswap],pbc_flag[iswap],pbc[iswap]);
-          DeviceType::fence();
-        }
+        if (sendnum[iswap])
+          n = avec->pack_comm_self(sendnum[iswap],k_sendlist,iswap,
+                                   firstrecv[iswap],pbc_flag[iswap],pbc[iswap]);
+        DeviceType::fence();
       } else {
         n = avec->pack_comm_vel_kokkos(sendnum[iswap],k_sendlist,iswap,
                                        k_buf_send,pbc_flag[iswap],pbc[iswap]);
@@ -260,6 +262,7 @@ void CommKokkos::forward_comm_device(int dummy)
       }
     }
   }
+  }
 }
 
 /* ----------------------------------------------------------------------

From 5d8e3c6cb4d054f963d9319373ab2b43116b7d82 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 28 Feb 2019 10:14:35 -0700
Subject: [PATCH 029/760] Optimize reneighbor for small systems

---
 src/KOKKOS/comm_kokkos.cpp | 27 +++++++++++++++------------
 src/KOKKOS/comm_kokkos.h   |  1 +
 src/KOKKOS/npair_kokkos.h  |  4 ++--
 3 files changed, 18 insertions(+), 14 deletions(-)

diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index c288a0e4a1..c782305ef5 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -1046,10 +1046,16 @@ void CommKokkos::borders_device() {
   }
 
   if (1) {
-     k_pbc          = DAT::tdual_int_2d("comm:pbc",nswap,6);
-     k_pbc_flag     = DAT::tdual_int_1d("comm:pbc_flag",nswap);
-     k_firstrecv    = DAT::tdual_int_1d("comm:firstrecv",nswap);
-     k_sendnum_scan = DAT::tdual_int_1d("comm:sendnum_scan",nswap);
+    if (nswap > k_pbc.extent(0)) {
+      k_pbc = DAT::tdual_int_2d("comm:pbc",nswap,6);
+      k_swap = DAT::tdual_int_2d("comm:swap",3,nswap);
+      k_pbc_flag    .d_view = Kokkos::subview(k_swap.d_view,0,Kokkos::ALL);
+      k_firstrecv   .d_view = Kokkos::subview(k_swap.d_view,1,Kokkos::ALL);
+      k_sendnum_scan.d_view = Kokkos::subview(k_swap.d_view,2,Kokkos::ALL);
+      k_pbc_flag    .h_view = Kokkos::subview(k_swap.h_view,0,Kokkos::ALL);
+      k_firstrecv   .h_view = Kokkos::subview(k_swap.h_view,1,Kokkos::ALL);
+      k_sendnum_scan.h_view = Kokkos::subview(k_swap.h_view,2,Kokkos::ALL);
+    }
     int scan = 0;
     for (int iswap = 0; iswap < nswap; iswap++) {
       scan += sendnum[iswap];
@@ -1064,15 +1070,12 @@ void CommKokkos::borders_device() {
       k_pbc.h_view(iswap,5) = pbc[iswap][5];
     }
     totalsend = scan;
-    k_pbc         .modify<LMPHostType>();
-    k_pbc_flag    .modify<LMPHostType>();
-    k_firstrecv   .modify<LMPHostType>();
-    k_sendnum_scan.modify<LMPHostType>();
 
-    k_pbc         .sync<LMPDeviceType>();
-    k_pbc_flag    .sync<LMPDeviceType>();    
-    k_firstrecv   .sync<LMPDeviceType>();    
-    k_sendnum_scan.sync<LMPDeviceType>();    
+    k_swap.modify<LMPHostType>();
+    k_pbc.modify<LMPHostType>();
+
+    k_swap.sync<LMPDeviceType>();
+    k_pbc.sync<LMPDeviceType>();
   }
 }
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h
index bf2ee8822f..cab8124231 100644
--- a/src/KOKKOS/comm_kokkos.h
+++ b/src/KOKKOS/comm_kokkos.h
@@ -63,6 +63,7 @@ class CommKokkos : public CommBrick {
   //double *buf_send;                 // send buffer for all comm
   //double *buf_recv;                 // recv buffer for all comm
 
+  DAT::tdual_int_2d k_swap;
   DAT::tdual_int_2d k_pbc;
   DAT::tdual_int_1d k_pbc_flag;
   DAT::tdual_int_1d k_firstrecv;
diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h
index 970e40c9fc..373ddf799e 100644
--- a/src/KOKKOS/npair_kokkos.h
+++ b/src/KOKKOS/npair_kokkos.h
@@ -280,7 +280,7 @@ class NeighborKokkosExecute
     bboxlo[0] = _bboxlo[0]; bboxlo[1] = _bboxlo[1]; bboxlo[2] = _bboxlo[2];
     bboxhi[0] = _bboxhi[0]; bboxhi[1] = _bboxhi[1]; bboxhi[2] = _bboxhi[2];
 
-    resize = typename AT::t_int_scalar("NeighborKokkosFunctor::resize");
+    resize = typename AT::t_int_scalar(Kokkos::view_alloc("NeighborKokkosFunctor::resize",Kokkos::WithoutInitializing));
 #ifndef KOKKOS_USE_CUDA_UVM
     h_resize = Kokkos::create_mirror_view(resize);
 #else
@@ -288,7 +288,7 @@ class NeighborKokkosExecute
 #endif
     h_resize() = 1;
     new_maxneighs = typename AT::
-      t_int_scalar("NeighborKokkosFunctor::new_maxneighs");
+      t_int_scalar(Kokkos::view_alloc("NeighborKokkosFunctor::new_maxneighs",Kokkos::WithoutInitializing));
 #ifndef KOKKOS_USE_CUDA_UVM
     h_new_maxneighs = Kokkos::create_mirror_view(new_maxneighs);
 #else

From 14353c5ea52ff3780873ad93821838dcae46f387 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= <erozic@zoho.eu>
Date: Sun, 3 Mar 2019 01:52:43 +0100
Subject: [PATCH 030/760] Added WCA-only option (sigma == cutoff case with wca)

---
 src/USER-MISC/pair_cosine_squared.cpp | 25 ++++++++++++++++++++-----
 1 file changed, 20 insertions(+), 5 deletions(-)

diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp
index db3d8a6aa7..0229af7a08 100644
--- a/src/USER-MISC/pair_cosine_squared.cpp
+++ b/src/USER-MISC/pair_cosine_squared.cpp
@@ -153,8 +153,15 @@ void PairCosineSquared::coeff(int narg, char **arg)
     }
   }
 
-  if (cut_one <= sigma_one)
-    error->all(FLERR, "Incorrect args for pair coefficients (cutoff <= sigma)");
+  if (cut_one < sigma_one) {
+    error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff < sigma)");
+  } else if (cut_one == sigma_one) {
+    if (wca_one == 0) {
+      error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff = sigma w/o wca)")
+    } else {
+      error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)")
+    }
+  }
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
@@ -224,10 +231,10 @@ void PairCosineSquared::modify_params(int narg, char **arg)
     if (strcmp(arg[iarg], "mix") == 0) {
       error->all(FLERR, "pair_modify mix not supported for pair_style cosine/squared");
     } else if (strcmp(arg[iarg], "shift") == 0) {
-      error->warning(FLERR, "pair_modify shift is meaningless for pair_style cosine/squared");
+      error->warning(FLERR, "pair_modify shift has no effect on pair_style cosine/squared");
       offset_flag = 0;
     } else if (strcmp(arg[iarg], "tail") == 0) {
-      error->warning(FLERR, "pair_modify tail is meaningless for pair_style cosine/squared");
+      error->warning(FLERR, "pair_modify tail has no effect on pair_style cosine/squared");
       tail_flag = 0;
     }
     iarg++;
@@ -399,8 +406,12 @@ void PairCosineSquared::compute(int eflag, int vflag)
             force_lj = r6inv*(lj12_f[itype][jtype]*r6inv - lj6_f[itype][jtype]);
             fpair = factor_lj*force_lj*r2inv;
             if (eflag) {
-              evdwl = factor_lj*r6inv * 
+              evdwl = factor_lj*r6inv*
                       (lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]);
+              if (sigma[itype][jtype] == cut[itype][jtype]) {
+                // this is the WCA-only case (it requires this shift by definition)
+                evdwl += factor_lj*epsilon[itype][jtype]
+              }
             }
           } else {
             fpair = 0.0;
@@ -457,6 +468,10 @@ double PairCosineSquared::single(int i, int j, int itype, int jtype, double rsq,
       r6inv = r2inv*r2inv*r2inv;
       force = r6inv*(lj12_f[itype][jtype]*r6inv - lj6_f[itype][jtype])*r2inv;
       energy = r6inv*(lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]);
+      if (sigma[itype][jtype] == cut[itype][jtype]) {
+        // this is the WCA-only case (it requires this shift by definition)
+        energy += epsilon[itype][jtype]
+      }
     } else {
       force = 0.0;
       energy = -epsilon[itype][jtype];

From 05f739a5a007d3da97cf7b89b6ec83df3890b7fc Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= <erozic@zoho.eu>
Date: Sun, 3 Mar 2019 01:55:02 +0100
Subject: [PATCH 031/760] Bugfix for WCA-only option (trivial)

---
 src/USER-MISC/pair_cosine_squared.cpp | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp
index 0229af7a08..67cefd894b 100644
--- a/src/USER-MISC/pair_cosine_squared.cpp
+++ b/src/USER-MISC/pair_cosine_squared.cpp
@@ -157,9 +157,9 @@ void PairCosineSquared::coeff(int narg, char **arg)
     error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff < sigma)");
   } else if (cut_one == sigma_one) {
     if (wca_one == 0) {
-      error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff = sigma w/o wca)")
+      error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff = sigma w/o wca)");
     } else {
-      error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)")
+      error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)");
     }
   }
 
@@ -410,7 +410,7 @@ void PairCosineSquared::compute(int eflag, int vflag)
                       (lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]);
               if (sigma[itype][jtype] == cut[itype][jtype]) {
                 // this is the WCA-only case (it requires this shift by definition)
-                evdwl += factor_lj*epsilon[itype][jtype]
+                evdwl += factor_lj*epsilon[itype][jtype];
               }
             }
           } else {
@@ -470,7 +470,7 @@ double PairCosineSquared::single(int i, int j, int itype, int jtype, double rsq,
       energy = r6inv*(lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]);
       if (sigma[itype][jtype] == cut[itype][jtype]) {
         // this is the WCA-only case (it requires this shift by definition)
-        energy += epsilon[itype][jtype]
+        energy += epsilon[itype][jtype];
       }
     } else {
       force = 0.0;

From ff7276e494082d9fca6f766469f826b378970836 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 7 Mar 2019 08:56:13 -0700
Subject: [PATCH 032/760] Clean up the fused comm

---
 src/KOKKOS/atom_vec_kokkos.cpp | 14 +++++++-------
 src/KOKKOS/atom_vec_kokkos.h   | 10 +++++-----
 src/KOKKOS/comm_kokkos.cpp     |  8 +++-----
 3 files changed, 15 insertions(+), 17 deletions(-)

diff --git a/src/KOKKOS/atom_vec_kokkos.cpp b/src/KOKKOS/atom_vec_kokkos.cpp
index 5a1b1bde22..076e3e52fa 100644
--- a/src/KOKKOS/atom_vec_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_kokkos.cpp
@@ -271,7 +271,7 @@ int AtomVecKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, c
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType,int TRICLINIC>
-struct AtomVecKokkos_PackCommSelfSquash {
+struct AtomVecKokkos_PackCommSelfFused {
   typedef DeviceType device_type;
 
   typename ArrayTypes<DeviceType>::t_x_array_randomread _x;
@@ -283,7 +283,7 @@ struct AtomVecKokkos_PackCommSelfSquash {
   typename ArrayTypes<DeviceType>::t_int_1d_const _sendnum_scan;
   X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
 
-  AtomVecKokkos_PackCommSelfSquash(
+  AtomVecKokkos_PackCommSelfFused(
       const typename DAT::tdual_x_array &x,
       const typename DAT::tdual_int_2d &list,
       const typename DAT::tdual_int_2d &pbc,
@@ -334,18 +334,18 @@ struct AtomVecKokkos_PackCommSelfSquash {
 
 /* ---------------------------------------------------------------------- */
 
-int AtomVecKokkos::pack_comm_self_squash(const int &n, const DAT::tdual_int_2d &list, const DAT::tdual_int_1d &sendnum_scan,
+int AtomVecKokkos::pack_comm_self_fused(const int &n, const DAT::tdual_int_2d &list, const DAT::tdual_int_1d &sendnum_scan,
                                          const DAT::tdual_int_1d &firstrecv, const DAT::tdual_int_1d &pbc_flag, const DAT::tdual_int_2d &pbc) {
   if(commKK->forward_comm_on_host) {
     sync(Host,X_MASK);
     modified(Host,X_MASK);
     if(domain->triclinic) {
-    struct AtomVecKokkos_PackCommSelfSquash<LMPHostType,1> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
+    struct AtomVecKokkos_PackCommSelfFused<LMPHostType,1> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
         domain->xprd,domain->yprd,domain->zprd,
         domain->xy,domain->xz,domain->yz);
     Kokkos::parallel_for(n,f);
     } else {
-    struct AtomVecKokkos_PackCommSelfSquash<LMPHostType,0> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
+    struct AtomVecKokkos_PackCommSelfFused<LMPHostType,0> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
         domain->xprd,domain->yprd,domain->zprd,
         domain->xy,domain->xz,domain->yz);
     Kokkos::parallel_for(n,f);
@@ -354,12 +354,12 @@ int AtomVecKokkos::pack_comm_self_squash(const int &n, const DAT::tdual_int_2d &
     sync(Device,X_MASK);
     modified(Device,X_MASK);
     if(domain->triclinic) {
-    struct AtomVecKokkos_PackCommSelfSquash<LMPDeviceType,1> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
+    struct AtomVecKokkos_PackCommSelfFused<LMPDeviceType,1> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
         domain->xprd,domain->yprd,domain->zprd,
         domain->xy,domain->xz,domain->yz);
     Kokkos::parallel_for(n,f);
     } else {
-    struct AtomVecKokkos_PackCommSelfSquash<LMPDeviceType,0> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
+    struct AtomVecKokkos_PackCommSelfFused<LMPDeviceType,0> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
         domain->xprd,domain->yprd,domain->zprd,
         domain->xy,domain->xz,domain->yz);
     Kokkos::parallel_for(n,f);
diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h
index d8541ceb86..64fd238fc0 100644
--- a/src/KOKKOS/atom_vec_kokkos.h
+++ b/src/KOKKOS/atom_vec_kokkos.h
@@ -52,11 +52,11 @@ class AtomVecKokkos : public AtomVec {
                    const int &pbc_flag, const int pbc[]);
 
   virtual int
-    pack_comm_self_squash(const int &n, const DAT::tdual_int_2d &list,
-                          const DAT::tdual_int_1d &sendnum_scan,
-                          const DAT::tdual_int_1d &firstrecv,
-                          const DAT::tdual_int_1d &pbc_flag,
-                          const DAT::tdual_int_2d &pbc);
+    pack_comm_self_fused(const int &n, const DAT::tdual_int_2d &list,
+                         const DAT::tdual_int_1d &sendnum_scan,
+                         const DAT::tdual_int_1d &firstrecv,
+                         const DAT::tdual_int_1d &pbc_flag,
+                         const DAT::tdual_int_2d &pbc);
 
   virtual int
     pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &list,
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index c782305ef5..5aa2cbdfbe 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -187,11 +187,9 @@ void CommKokkos::forward_comm_device(int dummy)
   k_sendlist.sync<DeviceType>();
   atomKK->sync(ExecutionSpaceFromDevice<DeviceType>::space,X_MASK);
 
-  int comm_squash = 1;
-  if (comm_squash) {
-    n = avec->pack_comm_self_squash(totalsend,k_sendlist,k_sendnum_scan,
+  if (comm->nprocs == 1) {
+    n = avec->pack_comm_self_fused(totalsend,k_sendlist,k_sendnum_scan,
                     k_firstrecv,k_pbc_flag,k_pbc);
-    DeviceType::fence();
   } else {
 
   for (int iswap = 0; iswap < nswap; iswap++) {
@@ -1045,7 +1043,7 @@ void CommKokkos::borders_device() {
     atom->map_set();
   }
 
-  if (1) {
+  if (comm->nprocs == 1) {
     if (nswap > k_pbc.extent(0)) {
       k_pbc = DAT::tdual_int_2d("comm:pbc",nswap,6);
       k_swap = DAT::tdual_int_2d("comm:swap",3,nswap);

From e422e886de5a719a49c9974b92ce9193bcd1de1e Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 8 Mar 2019 11:33:29 -0700
Subject: [PATCH 033/760] Add error check for team on and full neighborlist

---
 src/KOKKOS/kokkos.cpp | 3 +++
 src/KOKKOS/kokkos.h   | 4 ++++
 2 files changed, 7 insertions(+)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 6c87835195..efd3a75042 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -344,6 +344,9 @@ void KokkosLMP::accelerator(int narg, char **arg)
 
   force->newton = force->newton_pair = force->newton_bond = newtonflag;
 
+  if (team_flag && neighflag != FULL)
+    error->all(FLERR,"Must use KOKKOS package option 'neigh full' with 'team on'");
+
   neighbor->binsize_user = binsize;
   if (binsize <= 0.0) neighbor->binsizeflag = 0;
   else neighbor->binsizeflag = 1;
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index a665329d70..c70d7a31f5 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -86,4 +86,8 @@ U: Must use Kokkos half/thread or full neighbor list with threads or GPUs
 
 Using Kokkos half-neighbor lists with threading is not allowed.
 
+E: Must use KOKKOS package option 'neigh full' with 'team on'
+
+The 'team on' option requires a full neighbor list
+
 */

From aecef752e8beee76465feb03c05276235dd41952 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 11 Mar 2019 13:41:20 -0600
Subject: [PATCH 034/760] Remove unnecessary data movement in fix_nve_kokkos

---
 src/KOKKOS/fix_nve_kokkos.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp
index 052bf411d6..6db8ff8c0f 100644
--- a/src/KOKKOS/fix_nve_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_kokkos.cpp
@@ -113,8 +113,8 @@ void FixNVEKokkos<DeviceType>::initial_integrate_rmass_item(int i) const
 template<class DeviceType>
 void FixNVEKokkos<DeviceType>::final_integrate()
 {
-  atomKK->sync(execution_space,datamask_read);
-  atomKK->modified(execution_space,datamask_modify);
+  atomKK->sync(execution_space,V_MASK | F_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK);
+  atomKK->modified(execution_space,V_MASK);
 
   v = atomKK->k_v.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();

From 71a622724042151cb2c861a69ce1209cc0de58ff Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 14 Mar 2019 15:43:50 -0600
Subject: [PATCH 035/760] Optimize KOKKOS package for small system sizes

---
 src/KOKKOS/atom_vec_atomic_kokkos.cpp |  5 ++-
 src/KOKKOS/domain_kokkos.cpp          | 12 ++++++
 src/KOKKOS/npair_kokkos.cpp           | 56 ++++++++++++++++-----------
 src/KOKKOS/npair_kokkos.h             | 30 +++++++-------
 src/KOKKOS/pair_kokkos.h              | 13 +++----
 src/neighbor.h                        |  4 +-
 6 files changed, 72 insertions(+), 48 deletions(-)

diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index 6aba49e5f3..e3c1bee956 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -24,7 +24,7 @@
 
 using namespace LAMMPS_NS;
 
-#define DELTA 10000
+#define DELTA 10
 
 /* ---------------------------------------------------------------------- */
 
@@ -55,7 +55,8 @@ AtomVecAtomicKokkos::AtomVecAtomicKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp)
 
 void AtomVecAtomicKokkos::grow(int n)
 {
-  if (n == 0) nmax += DELTA;
+  int step = MAX(DELTA,nmax*0.01);
+  if (n == 0) nmax += step;
   else nmax = n;
   atomKK->nmax = nmax;
   if (nmax < 0 || nmax > MAXSMALLINT)
diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp
index d9c1332778..4cf3e6ab52 100644
--- a/src/KOKKOS/domain_kokkos.cpp
+++ b/src/KOKKOS/domain_kokkos.cpp
@@ -17,6 +17,7 @@
 #include "error.h"
 #include "force.h"
 #include "kspace.h"
+#include "kokkos.h"
 
 using namespace LAMMPS_NS;
 
@@ -339,6 +340,17 @@ struct DomainPBCFunctor {
 
 void DomainKokkos::pbc()
 {
+ 
+  if (lmp->kokkos->exchange_comm_classic) {
+ 
+   // reduce GPU data movement
+ 
+    atomKK->sync(Host,X_MASK|V_MASK|MASK_MASK|IMAGE_MASK);
+    Domain::pbc();
+    atomKK->modified(Host,X_MASK|V_MASK|MASK_MASK|IMAGE_MASK);
+    return;
+  }
+
   double *lo,*hi,*period;
   int nlocal = atomKK->nlocal;
 
diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index 5e1b7b0414..f2e73ac6e6 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -15,6 +15,7 @@
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 #include "domain_kokkos.h"
+#include "update.h"
 #include "neighbor_kokkos.h"
 #include "nbin_kokkos.h"
 #include "nstencil.h"
@@ -27,6 +28,16 @@ namespace LAMMPS_NS {
 template<class DeviceType, int HALF_NEIGH, int GHOST, int TRI, int SIZE>
 NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::NPairKokkos(LAMMPS *lmp) : NPair(lmp) {
 
+  // use 1D view for scalars to reduce GPU memory operations
+
+  d_scalars = typename AT::t_int_1d("neighbor:scalars",2);
+  h_scalars = HAT::t_int_1d("neighbor:scalars_mirror",2);
+
+  d_resize = Kokkos::subview(d_scalars,0);
+  d_new_maxneighs = Kokkos::subview(d_scalars,1);
+
+  h_resize = Kokkos::subview(h_scalars,0);
+  h_new_maxneighs = Kokkos::subview(h_scalars,1);
 }
 
 /* ----------------------------------------------------------------------
@@ -84,27 +95,30 @@ template<class DeviceType, int HALF_NEIGH, int GHOST, int TRI, int SIZE>
 void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::copy_stencil_info()
 {
   NPair::copy_stencil_info();
-
   nstencil = ns->nstencil;
 
-  int maxstencil = ns->get_maxstencil();
+  if (neighbor->last_setup_bins == update->ntimestep) {
+    // copy stencil to device as it may have changed
 
-  if (maxstencil > k_stencil.extent(0))
-    k_stencil = DAT::tdual_int_1d("neighlist:stencil",maxstencil);
-  for (int k = 0; k < maxstencil; k++)
-    k_stencil.h_view(k) = ns->stencil[k];
-    k_stencil.modify<LMPHostType>();
-    k_stencil.sync<DeviceType>();
-  if (GHOST) {
-    if (maxstencil > k_stencilxyz.extent(0))
-      k_stencilxyz = DAT::tdual_int_1d_3("neighlist:stencilxyz",maxstencil);
-    for (int k = 0; k < maxstencil; k++) {
-      k_stencilxyz.h_view(k,0) = ns->stencilxyz[k][0];
-      k_stencilxyz.h_view(k,1) = ns->stencilxyz[k][1];
-      k_stencilxyz.h_view(k,2) = ns->stencilxyz[k][2];
+    int maxstencil = ns->get_maxstencil();
+    
+    if (maxstencil > k_stencil.extent(0))
+      k_stencil = DAT::tdual_int_1d("neighlist:stencil",maxstencil);
+    for (int k = 0; k < maxstencil; k++)
+      k_stencil.h_view(k) = ns->stencil[k];
+      k_stencil.modify<LMPHostType>();
+      k_stencil.sync<DeviceType>();
+    if (GHOST) {
+      if (maxstencil > k_stencilxyz.extent(0))
+        k_stencilxyz = DAT::tdual_int_1d_3("neighlist:stencilxyz",maxstencil);
+      for (int k = 0; k < maxstencil; k++) {
+        k_stencilxyz.h_view(k,0) = ns->stencilxyz[k][0];
+        k_stencilxyz.h_view(k,1) = ns->stencilxyz[k][1];
+        k_stencilxyz.h_view(k,2) = ns->stencilxyz[k][2];
+      }
+      k_stencilxyz.modify<LMPHostType>();
+      k_stencilxyz.sync<DeviceType>();
     }
-    k_stencilxyz.modify<LMPHostType>();
-    k_stencilxyz.sync<DeviceType>();
   }
 }
 
@@ -157,7 +171,7 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
          bboxhi,bboxlo,
          domain->xperiodic,domain->yperiodic,domain->zperiodic,
          domain->xprd_half,domain->yprd_half,domain->zprd_half,
-	 skin);
+         skin,d_resize,h_resize,d_new_maxneighs,h_new_maxneighs);
 
   k_cutneighsq.sync<DeviceType>();
   k_ex1_type.sync<DeviceType>();
@@ -185,8 +199,7 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
     data.h_new_maxneighs() = list->maxneighs;
     data.h_resize() = 0;
 
-    Kokkos::deep_copy(data.resize, data.h_resize);
-    Kokkos::deep_copy(data.new_maxneighs, data.h_new_maxneighs);
+    Kokkos::deep_copy(d_scalars, h_scalars);
 #ifdef KOKKOS_ENABLE_CUDA
     #define BINS_PER_BLOCK 2
     const int factor = atoms_per_bin<64?2:1;
@@ -245,10 +258,9 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
 	}
       }
     }
-    deep_copy(data.h_resize, data.resize);
+    Kokkos::deep_copy(h_scalars, d_scalars);
 
     if(data.h_resize()) {
-      deep_copy(data.h_new_maxneighs, data.new_maxneighs);
       list->maxneighs = data.h_new_maxneighs() * 1.2;
       list->d_neighbors = typename ArrayTypes<DeviceType>::t_neighbors_2d("neighbors", list->d_neighbors.extent(0), list->maxneighs);
       data.neigh_list.d_neighbors = list->d_neighbors;
diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h
index 6986fc5849..edf3d2a59f 100644
--- a/src/KOKKOS/npair_kokkos.h
+++ b/src/KOKKOS/npair_kokkos.h
@@ -95,6 +95,8 @@ namespace LAMMPS_NS {
 
 template<class DeviceType, int HALF_NEIGH, int GHOST, int TRI, int SIZE>
 class NPairKokkos : public NPair {
+  typedef ArrayTypes<DeviceType> AT;
+
  public:
   NPairKokkos(class LAMMPS *);
   ~NPairKokkos() {}
@@ -105,6 +107,12 @@ class NPairKokkos : public NPair {
 
  private:
   int newton_pair;
+  typename AT::t_int_1d d_scalars;
+  HAT::t_int_1d h_scalars;
+  typename AT::t_int_scalar d_resize;
+  typename AT::t_int_scalar d_new_maxneighs;
+  HAT::t_int_scalar h_resize;
+  HAT::t_int_scalar h_new_maxneighs;
 
   // data from Neighbor class
 
@@ -251,7 +259,11 @@ class NeighborKokkosExecute
                         const X_FLOAT *_bboxhi, const X_FLOAT* _bboxlo,
                         const int & _xperiodic, const int & _yperiodic, const int & _zperiodic,
                         const int & _xprd_half, const int & _yprd_half, const int & _zprd_half,
-                        const X_FLOAT _skin):
+                        const X_FLOAT _skin,
+                        const typename AT::t_int_scalar _resize,
+                        const typename ArrayTypes<LMPHostType>::t_int_scalar _h_resize,
+                        const typename AT::t_int_scalar _new_maxneighs,
+                        const typename ArrayTypes<LMPHostType>::t_int_scalar _h_new_maxneighs):
     neigh_list(_neigh_list), cutneighsq(_cutneighsq),
     bincount(_bincount),c_bincount(_bincount),bins(_bins),c_bins(_bins),
     atom2bin(_atom2bin),c_atom2bin(_atom2bin),
@@ -272,7 +284,8 @@ class NeighborKokkosExecute
     ex_mol_intra(_ex_mol_intra),
     xperiodic(_xperiodic),yperiodic(_yperiodic),zperiodic(_zperiodic),
     xprd_half(_xprd_half),yprd_half(_yprd_half),zprd_half(_zprd_half),
-    skin(_skin) {
+    skin(_skin),resize(_resize),h_resize(_h_resize),
+    new_maxneighs(_new_maxneighs),h_new_maxneighs(_h_new_maxneighs) {
 
     if (molecular == 2) moltemplate = 1;
     else moltemplate = 0;
@@ -280,20 +293,7 @@ class NeighborKokkosExecute
     bboxlo[0] = _bboxlo[0]; bboxlo[1] = _bboxlo[1]; bboxlo[2] = _bboxlo[2];
     bboxhi[0] = _bboxhi[0]; bboxhi[1] = _bboxhi[1]; bboxhi[2] = _bboxhi[2];
 
-    resize = typename AT::t_int_scalar(Kokkos::view_alloc("NeighborKokkosFunctor::resize",Kokkos::WithoutInitializing));
-#ifndef KOKKOS_USE_CUDA_UVM
-    h_resize = Kokkos::create_mirror_view(resize);
-#else
-    h_resize = resize;
-#endif
     h_resize() = 1;
-    new_maxneighs = typename AT::
-      t_int_scalar(Kokkos::view_alloc("NeighborKokkosFunctor::new_maxneighs",Kokkos::WithoutInitializing));
-#ifndef KOKKOS_USE_CUDA_UVM
-    h_new_maxneighs = Kokkos::create_mirror_view(new_maxneighs);
-#else
-    h_new_maxneighs = new_maxneighs;
-#endif
     h_new_maxneighs() = neigh_list.maxneighs;
   };
 
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index 8758b2f03c..63502a1e27 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -274,7 +274,7 @@ struct PairComputeFunctor  {
       const X_FLOAT ytmp = c.x(i,1);
       const X_FLOAT ztmp = c.x(i,2);
       const int itype = c.type(i);
-    
+
       const AtomNeighborsConst neighbors_i = list.get_neighbors_const(i);
       const int jnum = list.d_numneigh[i];
 
@@ -388,13 +388,12 @@ struct PairComputeFunctor  {
     const int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum;
     Kokkos::parallel_for(Kokkos::TeamThreadRange(team, firstatom, lastatom), [&] (const int &ii) {
 
-
       const int i = list.d_ilist[ii];
       const X_FLOAT xtmp = c.x(i,0);
       const X_FLOAT ytmp = c.x(i,1);
       const X_FLOAT ztmp = c.x(i,2);
       const int itype = c.type(i);
-    
+
       const AtomNeighborsConst neighbors_i = list.get_neighbors_const(i);
       const int jnum = list.d_numneigh[i];
 
@@ -875,14 +874,14 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename Kokkos::Impl::enable
       PairComputeFunctor<PairStyle,NEIGHFLAG,false,Specialisation > ff(fpair,list);
       atoms_per_team = GetTeamSize(ff, atoms_per_team, vector_length);
       Kokkos::TeamPolicy<Kokkos::IndexType<int> > policy(list->inum,atoms_per_team,vector_length);
-      if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev);
-      else                              Kokkos::parallel_for(policy,ff);
+      if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(Kokkos::Experimental::require(policy,Kokkos::Experimental::WorkItemProperty::HintLightWeight),ff,ev);
+      else                              Kokkos::parallel_for(Kokkos::Experimental::require(policy,Kokkos::Experimental::WorkItemProperty::HintLightWeight),ff);
     } else {
       PairComputeFunctor<PairStyle,NEIGHFLAG,true,Specialisation > ff(fpair,list);
       atoms_per_team = GetTeamSize(ff, atoms_per_team, vector_length);
       Kokkos::TeamPolicy<Kokkos::IndexType<int> > policy(list->inum,atoms_per_team,vector_length);
-      if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev);
-      else                              Kokkos::parallel_for(policy,ff);
+      if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(Kokkos::Experimental::require(policy,Kokkos::Experimental::WorkItemProperty::HintLightWeight),ff,ev);
+      else                              Kokkos::parallel_for(Kokkos::Experimental::require(policy,Kokkos::Experimental::WorkItemProperty::HintLightWeight),ff);
     }
   } else {
     if(fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) {
diff --git a/src/neighbor.h b/src/neighbor.h
index 751beeae4b..6184731b61 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -126,6 +126,8 @@ class Neighbor : protected Pointers {
 
   bigint memory_usage();
 
+  bigint last_setup_bins;          // step of last neighbor::setup_bins() call
+
  protected:
   int me,nprocs;
   int firsttime;                   // flag for calling init_styles() only once
@@ -139,8 +141,6 @@ class Neighbor : protected Pointers {
   int fix_check;                   // # of fixes that induce reneigh
   int *fixchecklist;               // which fixes to check
 
-  bigint last_setup_bins;          // step of last neighbor::setup_bins() call
-
   double triggersq;                // trigger = build when atom moves this dist
 
   double **xhold;                      // atom coords at last neighbor build

From 179026dd44108f78b600ecb957be5039bdcb7c82 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 14 Mar 2019 17:13:12 -0600
Subject: [PATCH 036/760] Reduce GPU data movement in npair_kokkos

---
 src/KOKKOS/npair_kokkos.cpp | 13 ++++++++++++-
 1 file changed, 12 insertions(+), 1 deletion(-)

diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index f2e73ac6e6..ecf4b2d5a5 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -187,7 +187,18 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
   k_bincount.sync<DeviceType>();
   k_bins.sync<DeviceType>();
   k_atom2bin.sync<DeviceType>();
-  atomKK->sync(Device,X_MASK|RADIUS_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK|TAG_MASK|SPECIAL_MASK);
+
+  if (atom->molecular) {
+    if (exclude)
+      atomKK->sync(Device,X_MASK|RADIUS_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK|TAG_MASK|SPECIAL_MASK);
+    else
+      atomKK->sync(Device,X_MASK|RADIUS_MASK|TYPE_MASK|TAG_MASK|SPECIAL_MASK);
+  } else {
+    if (exclude)
+      atomKK->sync(Device,X_MASK|RADIUS_MASK|TYPE_MASK|MASK_MASK);
+    else
+      atomKK->sync(Device,X_MASK|RADIUS_MASK|TYPE_MASK);
+  }
 
   data.special_flag[0] = special_flag[0];
   data.special_flag[1] = special_flag[1];

From 8c4baac3f10b7d2c505a9ffe73c22bdd7e8656ee Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 15 Mar 2019 14:25:24 -0600
Subject: [PATCH 037/760] Only copy force on ghost atoms if newton on

---
 src/KOKKOS/atom_vec_atomic_kokkos.cpp | 19 +++++++++++++++++--
 1 file changed, 17 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index e3c1bee956..80321fd2ea 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -21,6 +21,7 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
+#include "force.h"
 
 using namespace LAMMPS_NS;
 
@@ -901,7 +902,14 @@ void AtomVecAtomicKokkos::sync(ExecutionSpace space, unsigned int mask)
   if (space == Device) {
     if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
     if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
+    if (mask & F_MASK) {
+      if (!force || force->newton) {
+        atomKK->k_f.sync<LMPDeviceType>();
+      } else { 
+        auto k_f_nlocal = Kokkos::subview(atomKK->k_f,std::make_pair(0,atom->nlocal),Kokkos::ALL);
+        k_f_nlocal.sync<LMPDeviceType>();
+      }
+    }
     if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
     if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
     if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
@@ -909,7 +917,14 @@ void AtomVecAtomicKokkos::sync(ExecutionSpace space, unsigned int mask)
   } else {
     if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
     if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
+    if (mask & F_MASK) {
+      if (!force || force->newton) {
+        atomKK->k_f.sync<LMPHostType>();
+      } else {
+        auto k_f_nlocal = Kokkos::subview(atomKK->k_f,std::make_pair(0,atom->nlocal),Kokkos::ALL);
+        k_f_nlocal.sync<LMPHostType>();
+      }
+    }
     if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
     if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
     if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();

From 36836598b1a4bbe76fac874274ae9d5f1dc635b9 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 18 Mar 2019 10:45:14 -0600
Subject: [PATCH 038/760] Reduce data transfer in exchange

---
 src/KOKKOS/comm_kokkos.cpp | 17 +++++++++--------
 1 file changed, 9 insertions(+), 8 deletions(-)

diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 5aa2cbdfbe..06807b08b9 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -57,10 +57,10 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp)
   memory->destroy(buf_recv);
   buf_recv = NULL;
 
-  k_exchange_sendlist = DAT::
-    tdual_int_1d("comm:k_exchange_sendlist",100);
-  k_exchange_copylist = DAT::
-    tdual_int_1d("comm:k_exchange_copylist",100);
+  k_exchange_lists = DAT::
+    tdual_int_1d("comm:k_exchange_lists",2,100);
+  k_exchange_sendlist = Kokkos::subview(k_exchange_lists,0,KOKKOS::ALL);
+  k_exchange_copylist = Kokkos::subview(k_exchange_lists,1,KOKKOS::ALL);
   k_count = DAT::tdual_int_scalar("comm:k_count");
   k_sendflag = DAT::tdual_int_1d("comm:k_sendflag",100);
 
@@ -619,8 +619,9 @@ void CommKokkos::exchange_device()
           k_count.h_view()=k_exchange_sendlist.h_view.extent(0);
         }
       }
-      k_exchange_copylist.sync<LMPHostType>();
-      k_exchange_sendlist.sync<LMPHostType>();
+
+      auto k_exchange_lists_short = Kokkos::subview(k_exchange_lists,KOKKOS::ALL,k_count.h_view());
+      k_exchange_lists_short.template sync<LMPHostType>();
       k_sendflag.sync<LMPHostType>();
 
       int sendpos = nlocal-1;
@@ -634,8 +635,8 @@ void CommKokkos::exchange_device()
           k_exchange_copylist.h_view(i) = -1;
       }
 
-      k_exchange_copylist.modify<LMPHostType>();
-      k_exchange_copylist.sync<DeviceType>();
+      k_exchange_copylist_short.modify<LMPHostType>();
+      k_exchange_copylist_short.sync<DeviceType>();
       nsend = k_count.h_view();
       if (nsend > maxsend) grow_send_kokkos(nsend,1);
       nsend =

From b50ef59a199346141ae06bea6e474fb5ade762bd Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 18 Mar 2019 13:17:32 -0600
Subject: [PATCH 039/760] Optimize Kokkos comm for small systems

---
 src/KOKKOS/comm_kokkos.cpp | 96 ++++++++++++++++++++------------------
 src/KOKKOS/comm_kokkos.h   |  2 +
 2 files changed, 53 insertions(+), 45 deletions(-)

diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 06807b08b9..814824bc5b 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -57,10 +57,9 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp)
   memory->destroy(buf_recv);
   buf_recv = NULL;
 
-  k_exchange_lists = DAT::
-    tdual_int_1d("comm:k_exchange_lists",2,100);
-  k_exchange_sendlist = Kokkos::subview(k_exchange_lists,0,KOKKOS::ALL);
-  k_exchange_copylist = Kokkos::subview(k_exchange_lists,1,KOKKOS::ALL);
+  k_exchange_lists = DAT::tdual_int_2d("comm:k_exchange_lists",2,100);
+  k_exchange_sendlist = Kokkos::subview(k_exchange_lists,0,Kokkos::ALL);
+  k_exchange_copylist = Kokkos::subview(k_exchange_lists,1,Kokkos::ALL);
   k_count = DAT::tdual_int_scalar("comm:k_count");
   k_sendflag = DAT::tdual_int_1d("comm:k_sendflag",100);
 
@@ -188,6 +187,8 @@ void CommKokkos::forward_comm_device(int dummy)
   atomKK->sync(ExecutionSpaceFromDevice<DeviceType>::space,X_MASK);
 
   if (comm->nprocs == 1) {
+    k_swap.sync<DeviceType>();
+    k_pbc.sync<DeviceType>();
     n = avec->pack_comm_self_fused(totalsend,k_sendlist,k_sendnum_scan,
                     k_firstrecv,k_pbc_flag,k_pbc);
   } else {
@@ -620,8 +621,7 @@ void CommKokkos::exchange_device()
         }
       }
 
-      auto k_exchange_lists_short = Kokkos::subview(k_exchange_lists,KOKKOS::ALL,k_count.h_view());
-      k_exchange_lists_short.template sync<LMPHostType>();
+      k_exchange_lists.sync<LMPHostType>();
       k_sendflag.sync<LMPHostType>();
 
       int sendpos = nlocal-1;
@@ -635,6 +635,7 @@ void CommKokkos::exchange_device()
           k_exchange_copylist.h_view(i) = -1;
       }
 
+      auto k_exchange_copylist_short = Kokkos::subview(k_exchange_copylist,k_count.h_view());
       k_exchange_copylist_short.modify<LMPHostType>();
       k_exchange_copylist_short.sync<DeviceType>();
       nsend = k_count.h_view();
@@ -749,14 +750,16 @@ void CommKokkos::borders()
   if (!exchange_comm_classic) {
     if (exchange_comm_on_host) borders_device<LMPHostType>();
     else borders_device<LMPDeviceType>();
-    return;
+  } else {
+    atomKK->sync(Host,ALL_MASK);
+    k_sendlist.sync<LMPHostType>();
+    CommBrick::borders();
+    k_sendlist.modify<LMPHostType>();
+    atomKK->modified(Host,ALL_MASK);
   }
 
-  atomKK->sync(Host,ALL_MASK);
-  k_sendlist.sync<LMPHostType>();
-  CommBrick::borders();
-  k_sendlist.modify<LMPHostType>();
-  atomKK->modified(Host,ALL_MASK);
+  if (comm->nprocs == 1 && !forward_comm_classic)
+    copy_pbc_info();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1043,40 +1046,43 @@ void CommKokkos::borders_device() {
     atomKK->sync(Host,TAG_MASK);
     atom->map_set();
   }
-
-  if (comm->nprocs == 1) {
-    if (nswap > k_pbc.extent(0)) {
-      k_pbc = DAT::tdual_int_2d("comm:pbc",nswap,6);
-      k_swap = DAT::tdual_int_2d("comm:swap",3,nswap);
-      k_pbc_flag    .d_view = Kokkos::subview(k_swap.d_view,0,Kokkos::ALL);
-      k_firstrecv   .d_view = Kokkos::subview(k_swap.d_view,1,Kokkos::ALL);
-      k_sendnum_scan.d_view = Kokkos::subview(k_swap.d_view,2,Kokkos::ALL);
-      k_pbc_flag    .h_view = Kokkos::subview(k_swap.h_view,0,Kokkos::ALL);
-      k_firstrecv   .h_view = Kokkos::subview(k_swap.h_view,1,Kokkos::ALL);
-      k_sendnum_scan.h_view = Kokkos::subview(k_swap.h_view,2,Kokkos::ALL);
-    }
-    int scan = 0;
-    for (int iswap = 0; iswap < nswap; iswap++) {
-      scan += sendnum[iswap];
-      k_sendnum_scan.h_view[iswap] = scan;
-      k_firstrecv.h_view[iswap] = firstrecv[iswap];
-      k_pbc_flag.h_view[iswap] = pbc_flag[iswap];
-      k_pbc.h_view(iswap,0) = pbc[iswap][0];
-      k_pbc.h_view(iswap,1) = pbc[iswap][1];
-      k_pbc.h_view(iswap,2) = pbc[iswap][2];
-      k_pbc.h_view(iswap,3) = pbc[iswap][3];
-      k_pbc.h_view(iswap,4) = pbc[iswap][4];
-      k_pbc.h_view(iswap,5) = pbc[iswap][5];
-    }
-    totalsend = scan;
-
-    k_swap.modify<LMPHostType>();
-    k_pbc.modify<LMPHostType>();
-
-    k_swap.sync<LMPDeviceType>();
-    k_pbc.sync<LMPDeviceType>();
-  }
 }
+
+/* ----------------------------------------------------------------------
+   copy pbc info
+------------------------------------------------------------------------- */
+
+void CommKokkos::copy_pbc_info()
+{
+  if (nswap > k_pbc.extent(0)) {
+    k_pbc = DAT::tdual_int_2d("comm:pbc",nswap,6);
+    k_swap = DAT::tdual_int_2d("comm:swap",3,nswap);
+    k_pbc_flag    .d_view = Kokkos::subview(k_swap.d_view,0,Kokkos::ALL);
+    k_firstrecv   .d_view = Kokkos::subview(k_swap.d_view,1,Kokkos::ALL);
+    k_sendnum_scan.d_view = Kokkos::subview(k_swap.d_view,2,Kokkos::ALL);
+    k_pbc_flag    .h_view = Kokkos::subview(k_swap.h_view,0,Kokkos::ALL);
+    k_firstrecv   .h_view = Kokkos::subview(k_swap.h_view,1,Kokkos::ALL);
+    k_sendnum_scan.h_view = Kokkos::subview(k_swap.h_view,2,Kokkos::ALL);
+  }
+  int scan = 0;
+  for (int iswap = 0; iswap < nswap; iswap++) {
+    scan += sendnum[iswap];
+    k_sendnum_scan.h_view[iswap] = scan;
+    k_firstrecv.h_view[iswap] = firstrecv[iswap];
+    k_pbc_flag.h_view[iswap] = pbc_flag[iswap];
+    k_pbc.h_view(iswap,0) = pbc[iswap][0];
+    k_pbc.h_view(iswap,1) = pbc[iswap][1];
+    k_pbc.h_view(iswap,2) = pbc[iswap][2];
+    k_pbc.h_view(iswap,3) = pbc[iswap][3];
+    k_pbc.h_view(iswap,4) = pbc[iswap][4];
+    k_pbc.h_view(iswap,5) = pbc[iswap][5];
+  }
+  totalsend = scan;
+
+  k_swap.modify<LMPHostType>();
+  k_pbc.modify<LMPHostType>();
+}
+
 /* ----------------------------------------------------------------------
    realloc the size of the send buffer as needed with BUFFACTOR and bufextra
    if flag = 1, realloc
diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h
index cab8124231..194826f9df 100644
--- a/src/KOKKOS/comm_kokkos.h
+++ b/src/KOKKOS/comm_kokkos.h
@@ -58,6 +58,7 @@ class CommKokkos : public CommBrick {
   DAT::tdual_int_2d k_sendlist;
   DAT::tdual_int_scalar k_total_send;
   DAT::tdual_xfloat_2d k_buf_send,k_buf_recv;
+  DAT::tdual_int_2d k_exchange_lists;
   DAT::tdual_int_1d k_exchange_sendlist,k_exchange_copylist,k_sendflag;
   DAT::tdual_int_scalar k_count;
   //double *buf_send;                 // send buffer for all comm
@@ -81,6 +82,7 @@ class CommKokkos : public CommBrick {
   void grow_recv_kokkos(int, ExecutionSpace space = Host);
   void grow_list(int, int);
   void grow_swap(int);
+  void copy_pbc_info();
 };
 
 }

From e2d28f5160d9f58c1519ee40fd289c8918f1383a Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 18 Mar 2019 15:27:35 -0600
Subject: [PATCH 040/760] Only copy pbc info in comm setup

---
 src/KOKKOS/comm_kokkos.cpp | 52 +++++++++++++++++++++++---------------
 src/KOKKOS/comm_kokkos.h   |  3 ++-
 2 files changed, 34 insertions(+), 21 deletions(-)

diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 814824bc5b..c6d8424c27 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -140,6 +140,31 @@ void CommKokkos::init()
     forward_comm_classic = true;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void CommKokkos::setup()
+{
+  CommBrick::setup();
+
+  k_pbc_flag = DAT::tdual_int_1d("comm:pbc_flag",nswap);
+  k_pbc = DAT::tdual_int_2d("comm:pbc",nswap,6);
+
+  for (int iswap = 0; iswap < nswap; iswap++) {
+    k_pbc_flag.h_view[iswap] = pbc_flag[iswap];
+    k_pbc.h_view(iswap,0) = pbc[iswap][0];
+    k_pbc.h_view(iswap,1) = pbc[iswap][1];
+    k_pbc.h_view(iswap,2) = pbc[iswap][2];
+    k_pbc.h_view(iswap,3) = pbc[iswap][3];
+    k_pbc.h_view(iswap,4) = pbc[iswap][4];
+    k_pbc.h_view(iswap,5) = pbc[iswap][5];
+  }
+  k_pbc_flag.modify<LMPHostType>();
+  k_pbc.modify<LMPHostType>();
+
+  k_pbc_flag.sync<LMPDeviceType>();
+  k_pbc.sync<LMPDeviceType>();
+}
+
 /* ----------------------------------------------------------------------
    forward communication of atom coords every timestep
    other per-atom attributes may also be sent via pack/unpack routines
@@ -759,7 +784,7 @@ void CommKokkos::borders()
   }
 
   if (comm->nprocs == 1 && !forward_comm_classic)
-    copy_pbc_info();
+    copy_swap_info();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1049,38 +1074,25 @@ void CommKokkos::borders_device() {
 }
 
 /* ----------------------------------------------------------------------
-   copy pbc info
+   copy swap info
 ------------------------------------------------------------------------- */
 
-void CommKokkos::copy_pbc_info()
+void CommKokkos::copy_swap_info()
 {
-  if (nswap > k_pbc.extent(0)) {
-    k_pbc = DAT::tdual_int_2d("comm:pbc",nswap,6);
-    k_swap = DAT::tdual_int_2d("comm:swap",3,nswap);
-    k_pbc_flag    .d_view = Kokkos::subview(k_swap.d_view,0,Kokkos::ALL);
-    k_firstrecv   .d_view = Kokkos::subview(k_swap.d_view,1,Kokkos::ALL);
-    k_sendnum_scan.d_view = Kokkos::subview(k_swap.d_view,2,Kokkos::ALL);
-    k_pbc_flag    .h_view = Kokkos::subview(k_swap.h_view,0,Kokkos::ALL);
-    k_firstrecv   .h_view = Kokkos::subview(k_swap.h_view,1,Kokkos::ALL);
-    k_sendnum_scan.h_view = Kokkos::subview(k_swap.h_view,2,Kokkos::ALL);
+  if (nswap > k_swap.extent(1)) {
+    k_swap = DAT::tdual_int_2d("comm:swap",2,nswap);
+    k_firstrecv    = Kokkos::subview(k_swap,0,Kokkos::ALL);
+    k_sendnum_scan = Kokkos::subview(k_swap,1,Kokkos::ALL);
   }
   int scan = 0;
   for (int iswap = 0; iswap < nswap; iswap++) {
     scan += sendnum[iswap];
     k_sendnum_scan.h_view[iswap] = scan;
     k_firstrecv.h_view[iswap] = firstrecv[iswap];
-    k_pbc_flag.h_view[iswap] = pbc_flag[iswap];
-    k_pbc.h_view(iswap,0) = pbc[iswap][0];
-    k_pbc.h_view(iswap,1) = pbc[iswap][1];
-    k_pbc.h_view(iswap,2) = pbc[iswap][2];
-    k_pbc.h_view(iswap,3) = pbc[iswap][3];
-    k_pbc.h_view(iswap,4) = pbc[iswap][4];
-    k_pbc.h_view(iswap,5) = pbc[iswap][5];
   }
   totalsend = scan;
 
   k_swap.modify<LMPHostType>();
-  k_pbc.modify<LMPHostType>();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h
index 194826f9df..d5428c8b0c 100644
--- a/src/KOKKOS/comm_kokkos.h
+++ b/src/KOKKOS/comm_kokkos.h
@@ -33,6 +33,7 @@ class CommKokkos : public CommBrick {
   CommKokkos(class LAMMPS *);
   ~CommKokkos();
   void init();
+  void setup();
 
   void forward_comm(int dummy = 0);    // forward comm of atom coords
   void reverse_comm();                 // reverse comm of atom coords
@@ -82,7 +83,7 @@ class CommKokkos : public CommBrick {
   void grow_recv_kokkos(int, ExecutionSpace space = Host);
   void grow_list(int, int);
   void grow_swap(int);
-  void copy_pbc_info();
+  void copy_swap_info();
 };
 
 }

From 08273c40d7489c7015b600ff7b9b5f4a7d029313 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 19 Mar 2019 14:29:45 -0600
Subject: [PATCH 041/760] Fix compile issue in comm_kokkos

---
 src/KOKKOS/comm_kokkos.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index c6d8424c27..4396637153 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -661,8 +661,8 @@ void CommKokkos::exchange_device()
       }
 
       auto k_exchange_copylist_short = Kokkos::subview(k_exchange_copylist,k_count.h_view());
-      k_exchange_copylist_short.modify<LMPHostType>();
-      k_exchange_copylist_short.sync<DeviceType>();
+      k_exchange_copylist_short.template modify<LMPHostType>();
+      k_exchange_copylist_short.template sync<DeviceType>();
       nsend = k_count.h_view();
       if (nsend > maxsend) grow_send_kokkos(nsend,1);
       nsend =

From d1e751d717752927b33b53fd2f613b8bd02288b7 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 20 Mar 2019 14:32:03 -0600
Subject: [PATCH 042/760] Fix thread safety issue in fused forward comm

---
 src/KOKKOS/atom_vec_kokkos.cpp | 38 +++++++++--------
 src/KOKKOS/atom_vec_kokkos.h   |  3 +-
 src/KOKKOS/comm_kokkos.cpp     | 74 +++++++++++++++++++++-------------
 src/KOKKOS/comm_kokkos.h       |  3 +-
 4 files changed, 72 insertions(+), 46 deletions(-)

diff --git a/src/KOKKOS/atom_vec_kokkos.cpp b/src/KOKKOS/atom_vec_kokkos.cpp
index 076e3e52fa..9e7de1785b 100644
--- a/src/KOKKOS/atom_vec_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_kokkos.cpp
@@ -281,6 +281,7 @@ struct AtomVecKokkos_PackCommSelfFused {
   typename ArrayTypes<DeviceType>::t_int_1d_const _pbc_flag;
   typename ArrayTypes<DeviceType>::t_int_1d_const _firstrecv;
   typename ArrayTypes<DeviceType>::t_int_1d_const _sendnum_scan;
+  typename ArrayTypes<DeviceType>::t_int_1d_const _g2l;
   X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
 
   AtomVecKokkos_PackCommSelfFused(
@@ -290,6 +291,7 @@ struct AtomVecKokkos_PackCommSelfFused {
       const typename DAT::tdual_int_1d &pbc_flag,
       const typename DAT::tdual_int_1d &firstrecv,
       const typename DAT::tdual_int_1d &sendnum_scan,
+      const typename DAT::tdual_int_1d &g2l,
       const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
       const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz):
       _x(x.view<DeviceType>()),_xw(x.view<DeviceType>()),
@@ -298,6 +300,7 @@ struct AtomVecKokkos_PackCommSelfFused {
       _pbc_flag(pbc_flag.view<DeviceType>()),
       _firstrecv(firstrecv.view<DeviceType>()),
       _sendnum_scan(sendnum_scan.view<DeviceType>()),
+      _g2l(g2l.view<DeviceType>()),
       _xprd(xprd),_yprd(yprd),_zprd(zprd),
       _xy(xy),_xz(xz),_yz(yz) {};
 
@@ -309,43 +312,46 @@ struct AtomVecKokkos_PackCommSelfFused {
     int i = ii;
     if (iswap > 0)
       i = ii - _sendnum_scan[iswap-1];
-    const int _nfirst = _firstrecv[iswap];
+      const int _nfirst = _firstrecv[iswap];
+      const int nlocal = _firstrecv[0];
 
+      int j = _list(iswap,i);
+      if (j >= nlocal)
+        j = _g2l(j-nlocal);
 
-      const int j = _list(iswap,i);
-      if (_pbc_flag(iswap) == 0) {
+      if (_pbc_flag(ii) == 0) {
           _xw(i+_nfirst,0) = _x(j,0);
           _xw(i+_nfirst,1) = _x(j,1);
           _xw(i+_nfirst,2) = _x(j,2);
       } else {
         if (TRICLINIC == 0) {
-          _xw(i+_nfirst,0) = _x(j,0) + _pbc(iswap,0)*_xprd;
-          _xw(i+_nfirst,1) = _x(j,1) + _pbc(iswap,1)*_yprd;
-          _xw(i+_nfirst,2) = _x(j,2) + _pbc(iswap,2)*_zprd;
+          _xw(i+_nfirst,0) = _x(j,0) + _pbc(ii,0)*_xprd;
+          _xw(i+_nfirst,1) = _x(j,1) + _pbc(ii,1)*_yprd;
+          _xw(i+_nfirst,2) = _x(j,2) + _pbc(ii,2)*_zprd;
         } else {
-          _xw(i+_nfirst,0) = _x(j,0) + _pbc(iswap,0)*_xprd + _pbc(iswap,5)*_xy + _pbc(iswap,4)*_xz;
-          _xw(i+_nfirst,1) = _x(j,1) + _pbc(iswap,1)*_yprd + _pbc(iswap,3)*_yz;
-          _xw(i+_nfirst,2) = _x(j,2) + _pbc(iswap,2)*_zprd;
+          _xw(i+_nfirst,0) = _x(j,0) + _pbc(ii,0)*_xprd + _pbc(ii,5)*_xy + _pbc(ii,4)*_xz;
+          _xw(i+_nfirst,1) = _x(j,1) + _pbc(ii,1)*_yprd + _pbc(ii,3)*_yz;
+          _xw(i+_nfirst,2) = _x(j,2) + _pbc(ii,2)*_zprd;
         }
       }
-
   }
 };
 
 /* ---------------------------------------------------------------------- */
 
 int AtomVecKokkos::pack_comm_self_fused(const int &n, const DAT::tdual_int_2d &list, const DAT::tdual_int_1d &sendnum_scan,
-                                         const DAT::tdual_int_1d &firstrecv, const DAT::tdual_int_1d &pbc_flag, const DAT::tdual_int_2d &pbc) {
+                                         const DAT::tdual_int_1d &firstrecv, const DAT::tdual_int_1d &pbc_flag, const DAT::tdual_int_2d &pbc,
+                                         const DAT::tdual_int_1d &g2l) {
   if(commKK->forward_comm_on_host) {
     sync(Host,X_MASK);
     modified(Host,X_MASK);
     if(domain->triclinic) {
-    struct AtomVecKokkos_PackCommSelfFused<LMPHostType,1> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
+    struct AtomVecKokkos_PackCommSelfFused<LMPHostType,1> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,g2l,
         domain->xprd,domain->yprd,domain->zprd,
         domain->xy,domain->xz,domain->yz);
     Kokkos::parallel_for(n,f);
     } else {
-    struct AtomVecKokkos_PackCommSelfFused<LMPHostType,0> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
+    struct AtomVecKokkos_PackCommSelfFused<LMPHostType,0> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,g2l,
         domain->xprd,domain->yprd,domain->zprd,
         domain->xy,domain->xz,domain->yz);
     Kokkos::parallel_for(n,f);
@@ -354,18 +360,18 @@ int AtomVecKokkos::pack_comm_self_fused(const int &n, const DAT::tdual_int_2d &l
     sync(Device,X_MASK);
     modified(Device,X_MASK);
     if(domain->triclinic) {
-    struct AtomVecKokkos_PackCommSelfFused<LMPDeviceType,1> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
+    struct AtomVecKokkos_PackCommSelfFused<LMPDeviceType,1> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,g2l,
         domain->xprd,domain->yprd,domain->zprd,
         domain->xy,domain->xz,domain->yz);
     Kokkos::parallel_for(n,f);
     } else {
-    struct AtomVecKokkos_PackCommSelfFused<LMPDeviceType,0> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,
+    struct AtomVecKokkos_PackCommSelfFused<LMPDeviceType,0> f(atomKK->k_x,list,pbc,pbc_flag,firstrecv,sendnum_scan,g2l,
         domain->xprd,domain->yprd,domain->zprd,
         domain->xy,domain->xz,domain->yz);
     Kokkos::parallel_for(n,f);
     }
   }
-        return n*3;
+  return n*3;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h
index ea83ef1c8f..0474a2380a 100644
--- a/src/KOKKOS/atom_vec_kokkos.h
+++ b/src/KOKKOS/atom_vec_kokkos.h
@@ -56,7 +56,8 @@ class AtomVecKokkos : public AtomVec {
                          const DAT::tdual_int_1d &sendnum_scan,
                          const DAT::tdual_int_1d &firstrecv,
                          const DAT::tdual_int_1d &pbc_flag,
-                         const DAT::tdual_int_2d &pbc);
+                         const DAT::tdual_int_2d &pbc,
+                         const DAT::tdual_int_1d &g2l);
 
   virtual int
     pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &list,
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 4396637153..cd6ade1c2f 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -140,31 +140,6 @@ void CommKokkos::init()
     forward_comm_classic = true;
 }
 
-/* ---------------------------------------------------------------------- */
-
-void CommKokkos::setup()
-{
-  CommBrick::setup();
-
-  k_pbc_flag = DAT::tdual_int_1d("comm:pbc_flag",nswap);
-  k_pbc = DAT::tdual_int_2d("comm:pbc",nswap,6);
-
-  for (int iswap = 0; iswap < nswap; iswap++) {
-    k_pbc_flag.h_view[iswap] = pbc_flag[iswap];
-    k_pbc.h_view(iswap,0) = pbc[iswap][0];
-    k_pbc.h_view(iswap,1) = pbc[iswap][1];
-    k_pbc.h_view(iswap,2) = pbc[iswap][2];
-    k_pbc.h_view(iswap,3) = pbc[iswap][3];
-    k_pbc.h_view(iswap,4) = pbc[iswap][4];
-    k_pbc.h_view(iswap,5) = pbc[iswap][5];
-  }
-  k_pbc_flag.modify<LMPHostType>();
-  k_pbc.modify<LMPHostType>();
-
-  k_pbc_flag.sync<LMPDeviceType>();
-  k_pbc.sync<LMPDeviceType>();
-}
-
 /* ----------------------------------------------------------------------
    forward communication of atom coords every timestep
    other per-atom attributes may also be sent via pack/unpack routines
@@ -211,11 +186,12 @@ void CommKokkos::forward_comm_device(int dummy)
   k_sendlist.sync<DeviceType>();
   atomKK->sync(ExecutionSpaceFromDevice<DeviceType>::space,X_MASK);
 
-  if (comm->nprocs == 1) {
+  if (comm->nprocs == 1 && !ghost_velocity) {
     k_swap.sync<DeviceType>();
+    k_swap2.sync<DeviceType>();
     k_pbc.sync<DeviceType>();
     n = avec->pack_comm_self_fused(totalsend,k_sendlist,k_sendnum_scan,
-                    k_firstrecv,k_pbc_flag,k_pbc);
+                    k_firstrecv,k_pbc_flag,k_pbc,k_g2l);
   } else {
 
   for (int iswap = 0; iswap < nswap; iswap++) {
@@ -783,7 +759,7 @@ void CommKokkos::borders()
     atomKK->modified(Host,ALL_MASK);
   }
 
-  if (comm->nprocs == 1 && !forward_comm_classic)
+  if (comm->nprocs == 1 && !ghost_velocity && !forward_comm_classic)
     copy_swap_info();
 }
 
@@ -1092,7 +1068,49 @@ void CommKokkos::copy_swap_info()
   }
   totalsend = scan;
 
+  int* list = NULL;
+  memory->create(list,totalsend,"comm:list");
+  if (totalsend > k_pbc.extent(0)) {
+    k_pbc = DAT::tdual_int_2d("comm:pbc",totalsend,6);
+    k_swap2 = DAT::tdual_int_2d("comm:swap2",2,totalsend);
+    k_pbc_flag = Kokkos::subview(k_swap2,0,Kokkos::ALL);
+    k_g2l = Kokkos::subview(k_swap2,1,Kokkos::ALL);
+  }
+
+  // create map of ghost atoms to local atoms
+  // store periodic boundary transform from local to ghost
+
+  for (int iswap = 0; iswap < nswap; iswap++) {
+    for (int i = 0; i < sendnum[iswap]; i++) {
+      int source = sendlist[iswap][i] - atom->nlocal;
+      int dest = firstrecv[iswap] + i - atom->nlocal;
+      k_pbc_flag.h_view(dest) = pbc_flag[iswap];
+      k_pbc.h_view(dest,0) = pbc[iswap][0];
+      k_pbc.h_view(dest,1) = pbc[iswap][1];
+      k_pbc.h_view(dest,2) = pbc[iswap][2];
+      k_pbc.h_view(dest,3) = pbc[iswap][3];
+      k_pbc.h_view(dest,4) = pbc[iswap][4];
+      k_pbc.h_view(dest,5) = pbc[iswap][5];
+      k_g2l.h_view(dest) = atom->nlocal + source;
+
+      if (source >= 0) {
+        k_pbc_flag.h_view(dest) = k_pbc_flag.h_view(dest) || k_pbc_flag.h_view(source);
+        k_pbc.h_view(dest,0) += k_pbc.h_view(source,0);
+        k_pbc.h_view(dest,1) += k_pbc.h_view(source,1);
+        k_pbc.h_view(dest,2) += k_pbc.h_view(source,2);
+        k_pbc.h_view(dest,3) += k_pbc.h_view(source,3);
+        k_pbc.h_view(dest,4) += k_pbc.h_view(source,4);
+        k_pbc.h_view(dest,5) += k_pbc.h_view(source,5);
+        k_g2l.h_view(dest) = k_g2l.h_view(source);
+      }
+    }
+  }
+
   k_swap.modify<LMPHostType>();
+  k_swap2.modify<LMPHostType>();
+  k_pbc.modify<LMPHostType>();
+
+  memory->destroy(list);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h
index d5428c8b0c..9d8766e309 100644
--- a/src/KOKKOS/comm_kokkos.h
+++ b/src/KOKKOS/comm_kokkos.h
@@ -33,7 +33,6 @@ class CommKokkos : public CommBrick {
   CommKokkos(class LAMMPS *);
   ~CommKokkos();
   void init();
-  void setup();
 
   void forward_comm(int dummy = 0);    // forward comm of atom coords
   void reverse_comm();                 // reverse comm of atom coords
@@ -66,8 +65,10 @@ class CommKokkos : public CommBrick {
   //double *buf_recv;                 // recv buffer for all comm
 
   DAT::tdual_int_2d k_swap;
+  DAT::tdual_int_2d k_swap2;
   DAT::tdual_int_2d k_pbc;
   DAT::tdual_int_1d k_pbc_flag;
+  DAT::tdual_int_1d k_g2l;
   DAT::tdual_int_1d k_firstrecv;
   DAT::tdual_int_1d k_sendnum_scan;
   int totalsend;

From 1f44dc2498366b80c0e0b0f36424728a2c98cf0f Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 20 Mar 2019 15:01:47 -0600
Subject: [PATCH 043/760] Remove unused array in comm_kokkos

---
 src/KOKKOS/comm_kokkos.cpp | 9 +++------
 1 file changed, 3 insertions(+), 6 deletions(-)

diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index cd6ade1c2f..a89889bd28 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -1068,7 +1068,9 @@ void CommKokkos::copy_swap_info()
   }
   totalsend = scan;
 
-  int* list = NULL;
+  // create map of ghost to local atom id
+  // store periodic boundary transform from local to ghost
+
   memory->create(list,totalsend,"comm:list");
   if (totalsend > k_pbc.extent(0)) {
     k_pbc = DAT::tdual_int_2d("comm:pbc",totalsend,6);
@@ -1077,9 +1079,6 @@ void CommKokkos::copy_swap_info()
     k_g2l = Kokkos::subview(k_swap2,1,Kokkos::ALL);
   }
 
-  // create map of ghost atoms to local atoms
-  // store periodic boundary transform from local to ghost
-
   for (int iswap = 0; iswap < nswap; iswap++) {
     for (int i = 0; i < sendnum[iswap]; i++) {
       int source = sendlist[iswap][i] - atom->nlocal;
@@ -1109,8 +1108,6 @@ void CommKokkos::copy_swap_info()
   k_swap.modify<LMPHostType>();
   k_swap2.modify<LMPHostType>();
   k_pbc.modify<LMPHostType>();
-
-  memory->destroy(list);
 }
 
 /* ----------------------------------------------------------------------

From 744a8215dd4c2bd29c6b056a142f88e756213675 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 20 Mar 2019 15:08:08 -0600
Subject: [PATCH 044/760] Fix compile error in comm_kokkos and indent in
 atom_vec_kokkos

---
 src/KOKKOS/atom_vec_kokkos.cpp | 37 +++++++++++++++++-----------------
 src/KOKKOS/comm_kokkos.cpp     |  1 -
 2 files changed, 19 insertions(+), 19 deletions(-)

diff --git a/src/KOKKOS/atom_vec_kokkos.cpp b/src/KOKKOS/atom_vec_kokkos.cpp
index 9e7de1785b..7d5df17544 100644
--- a/src/KOKKOS/atom_vec_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_kokkos.cpp
@@ -312,28 +312,29 @@ struct AtomVecKokkos_PackCommSelfFused {
     int i = ii;
     if (iswap > 0)
       i = ii - _sendnum_scan[iswap-1];
-      const int _nfirst = _firstrecv[iswap];
-      const int nlocal = _firstrecv[0];
 
-      int j = _list(iswap,i);
-      if (j >= nlocal)
-        j = _g2l(j-nlocal);
+    const int _nfirst = _firstrecv[iswap];
+    const int nlocal = _firstrecv[0];
 
-      if (_pbc_flag(ii) == 0) {
-          _xw(i+_nfirst,0) = _x(j,0);
-          _xw(i+_nfirst,1) = _x(j,1);
-          _xw(i+_nfirst,2) = _x(j,2);
+    int j = _list(iswap,i);
+    if (j >= nlocal)
+      j = _g2l(j-nlocal);
+
+    if (_pbc_flag(ii) == 0) {
+        _xw(i+_nfirst,0) = _x(j,0);
+        _xw(i+_nfirst,1) = _x(j,1);
+        _xw(i+_nfirst,2) = _x(j,2);
+    } else {
+      if (TRICLINIC == 0) {
+        _xw(i+_nfirst,0) = _x(j,0) + _pbc(ii,0)*_xprd;
+        _xw(i+_nfirst,1) = _x(j,1) + _pbc(ii,1)*_yprd;
+        _xw(i+_nfirst,2) = _x(j,2) + _pbc(ii,2)*_zprd;
       } else {
-        if (TRICLINIC == 0) {
-          _xw(i+_nfirst,0) = _x(j,0) + _pbc(ii,0)*_xprd;
-          _xw(i+_nfirst,1) = _x(j,1) + _pbc(ii,1)*_yprd;
-          _xw(i+_nfirst,2) = _x(j,2) + _pbc(ii,2)*_zprd;
-        } else {
-          _xw(i+_nfirst,0) = _x(j,0) + _pbc(ii,0)*_xprd + _pbc(ii,5)*_xy + _pbc(ii,4)*_xz;
-          _xw(i+_nfirst,1) = _x(j,1) + _pbc(ii,1)*_yprd + _pbc(ii,3)*_yz;
-          _xw(i+_nfirst,2) = _x(j,2) + _pbc(ii,2)*_zprd;
-        }
+        _xw(i+_nfirst,0) = _x(j,0) + _pbc(ii,0)*_xprd + _pbc(ii,5)*_xy + _pbc(ii,4)*_xz;
+        _xw(i+_nfirst,1) = _x(j,1) + _pbc(ii,1)*_yprd + _pbc(ii,3)*_yz;
+        _xw(i+_nfirst,2) = _x(j,2) + _pbc(ii,2)*_zprd;
       }
+    }
   }
 };
 
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index a89889bd28..d52011879d 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -1071,7 +1071,6 @@ void CommKokkos::copy_swap_info()
   // create map of ghost to local atom id
   // store periodic boundary transform from local to ghost
 
-  memory->create(list,totalsend,"comm:list");
   if (totalsend > k_pbc.extent(0)) {
     k_pbc = DAT::tdual_int_2d("comm:pbc",totalsend,6);
     k_swap2 = DAT::tdual_int_2d("comm:swap2",2,totalsend);

From c3adfcbc155859f4313503a0e1acef5c71d84b0b Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 21 Mar 2019 08:56:12 -0600
Subject: [PATCH 045/760] Add missing sync in comm_kokkos

---
 src/KOKKOS/comm_kokkos.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index d52011879d..7432f30b95 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -1071,6 +1071,8 @@ void CommKokkos::copy_swap_info()
   // create map of ghost to local atom id
   // store periodic boundary transform from local to ghost
 
+  k_sendlist.sync<LMPHostType>();
+
   if (totalsend > k_pbc.extent(0)) {
     k_pbc = DAT::tdual_int_2d("comm:pbc",totalsend,6);
     k_swap2 = DAT::tdual_int_2d("comm:swap2",2,totalsend);

From f2ef02b6d94603b1902774dbddf488a1fd06522b Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 21 Mar 2019 09:27:18 -0600
Subject: [PATCH 046/760] Comm exchange is a no-op for 1 MPI rank

---
 src/KOKKOS/comm_kokkos.cpp | 259 ++++++++++++++++++-------------------
 1 file changed, 129 insertions(+), 130 deletions(-)

diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 7432f30b95..720a79617f 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -504,9 +504,8 @@ void CommKokkos::exchange()
   }
 
   atomKK->sync(Host,ALL_MASK);
-  atomKK->modified(Host,ALL_MASK);
-
   CommBrick::exchange();
+  atomKK->modified(Host,ALL_MASK);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -573,147 +572,149 @@ void CommKokkos::exchange_device()
   atom->nghost = 0;
   atom->avec->clear_bonus();
 
-  // subbox bounds for orthogonal or triclinic
+  if (comm->nprocs > 1) { // otherwise no-op
 
-  if (triclinic == 0) {
-    sublo = domain->sublo;
-    subhi = domain->subhi;
-  } else {
-    sublo = domain->sublo_lamda;
-    subhi = domain->subhi_lamda;
-  }
+    // subbox bounds for orthogonal or triclinic
 
-  atomKK->sync(ExecutionSpaceFromDevice<DeviceType>::space,ALL_MASK);
+    if (triclinic == 0) {
+      sublo = domain->sublo;
+      subhi = domain->subhi;
+    } else {
+      sublo = domain->sublo_lamda;
+      subhi = domain->subhi_lamda;
+    }
 
-  // loop over dimensions
-  for (int dim = 0; dim < 3; dim++) {
+    atomKK->sync(ExecutionSpaceFromDevice<DeviceType>::space,ALL_MASK);
 
-    // fill buffer with atoms leaving my box, using < and >=
-    // when atom is deleted, fill it in with last atom
+    // loop over dimensions
+    for (int dim = 0; dim < 3; dim++) {
 
-    x = atom->x;
-    lo = sublo[dim];
-    hi = subhi[dim];
-    nlocal = atom->nlocal;
-    i = nsend = 0;
+      // fill buffer with atoms leaving my box, using < and >=
+      // when atom is deleted, fill it in with last atom
 
-    if (true) {
-      if (k_sendflag.h_view.extent(0)<nlocal) k_sendflag.resize(nlocal);
-      k_sendflag.sync<DeviceType>();
-      k_count.h_view() = k_exchange_sendlist.h_view.extent(0);
-      while (k_count.h_view()>=k_exchange_sendlist.h_view.extent(0)) {
-        k_count.h_view() = 0;
-        k_count.modify<LMPHostType>();
-        k_count.sync<DeviceType>();
+      x = atom->x;
+      lo = sublo[dim];
+      hi = subhi[dim];
+      nlocal = atom->nlocal;
+      i = nsend = 0;
 
-        BuildExchangeListFunctor<DeviceType>
-          f(atomKK->k_x,k_exchange_sendlist,k_count,k_sendflag,
-            nlocal,dim,lo,hi);
-        Kokkos::parallel_for(nlocal,f);
-        k_exchange_sendlist.modify<DeviceType>();
-        k_sendflag.modify<DeviceType>();
-        k_count.modify<DeviceType>();
+      if (true) {
+        if (k_sendflag.h_view.extent(0)<nlocal) k_sendflag.resize(nlocal);
+        k_sendflag.sync<DeviceType>();
+        k_count.h_view() = k_exchange_sendlist.h_view.extent(0);
+        while (k_count.h_view()>=k_exchange_sendlist.h_view.extent(0)) {
+          k_count.h_view() = 0;
+          k_count.modify<LMPHostType>();
+          k_count.sync<DeviceType>();
 
-        k_count.sync<LMPHostType>();
-        if (k_count.h_view()>=k_exchange_sendlist.h_view.extent(0)) {
-          k_exchange_sendlist.resize(k_count.h_view()*1.1);
-          k_exchange_copylist.resize(k_count.h_view()*1.1);
-          k_count.h_view()=k_exchange_sendlist.h_view.extent(0);
+          BuildExchangeListFunctor<DeviceType>
+            f(atomKK->k_x,k_exchange_sendlist,k_count,k_sendflag,
+              nlocal,dim,lo,hi);
+          Kokkos::parallel_for(nlocal,f);
+          k_exchange_sendlist.modify<DeviceType>();
+          k_sendflag.modify<DeviceType>();
+          k_count.modify<DeviceType>();
+
+          k_count.sync<LMPHostType>();
+          if (k_count.h_view()>=k_exchange_sendlist.h_view.extent(0)) {
+            k_exchange_sendlist.resize(k_count.h_view()*1.1);
+            k_exchange_copylist.resize(k_count.h_view()*1.1);
+            k_count.h_view()=k_exchange_sendlist.h_view.extent(0);
+          }
+        }
+
+        k_exchange_lists.sync<LMPHostType>();
+        k_sendflag.sync<LMPHostType>();
+
+        int sendpos = nlocal-1;
+        nlocal -= k_count.h_view();
+        for(int i = 0; i < k_count.h_view(); i++) {
+          if (k_exchange_sendlist.h_view(i)<nlocal) {
+            while (k_sendflag.h_view(sendpos)) sendpos--;
+            k_exchange_copylist.h_view(i) = sendpos;
+            sendpos--;
+          } else
+            k_exchange_copylist.h_view(i) = -1;
+        }
+
+        auto k_exchange_copylist_short = Kokkos::subview(k_exchange_copylist,k_count.h_view());
+        k_exchange_copylist_short.template modify<LMPHostType>();
+        k_exchange_copylist_short.template sync<DeviceType>();
+        nsend = k_count.h_view();
+        if (nsend > maxsend) grow_send_kokkos(nsend,1);
+        nsend =
+          avec->pack_exchange_kokkos(k_count.h_view(),k_buf_send,
+                                     k_exchange_sendlist,k_exchange_copylist,
+                                     ExecutionSpaceFromDevice<DeviceType>::space,
+                                     dim,lo,hi);
+        DeviceType::fence();
+      } else {
+        while (i < nlocal) {
+          if (x[i][dim] < lo || x[i][dim] >= hi) {
+            if (nsend > maxsend) grow_send_kokkos(nsend,1);
+            nsend += avec->pack_exchange(i,&buf_send[nsend]);
+            avec->copy(nlocal-1,i,1);
+            nlocal--;
+          } else i++;
+        }
+      }
+      atom->nlocal = nlocal;
+
+      // send/recv atoms in both directions
+      // if 1 proc in dimension, no send/recv, set recv buf to send buf
+      // if 2 procs in dimension, single send/recv
+      // if more than 2 procs in dimension, send/recv to both neighbors
+
+      if (procgrid[dim] == 1) {
+        nrecv = nsend;
+        if (nrecv) {
+          atom->nlocal=avec->
+            unpack_exchange_kokkos(k_buf_send,nrecv,atom->nlocal,dim,lo,hi,
+                                   ExecutionSpaceFromDevice<DeviceType>::space);
+          DeviceType::fence();
+        }
+      } else {
+        MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][0],0,
+                     &nrecv1,1,MPI_INT,procneigh[dim][1],0,world,MPI_STATUS_IGNORE);
+        nrecv = nrecv1;
+        if (procgrid[dim] > 2) {
+          MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][1],0,
+                       &nrecv2,1,MPI_INT,procneigh[dim][0],0,world,MPI_STATUS_IGNORE);
+          nrecv += nrecv2;
+        }
+        if (nrecv > maxrecv) grow_recv_kokkos(nrecv);
+
+        MPI_Irecv(k_buf_recv.view<DeviceType>().data(),nrecv1,
+                  MPI_DOUBLE,procneigh[dim][1],0,
+                  world,&request);
+        MPI_Send(k_buf_send.view<DeviceType>().data(),nsend,
+                 MPI_DOUBLE,procneigh[dim][0],0,world);
+        MPI_Wait(&request,MPI_STATUS_IGNORE);
+
+        if (procgrid[dim] > 2) {
+          MPI_Irecv(k_buf_recv.view<DeviceType>().data()+nrecv1,
+                    nrecv2,MPI_DOUBLE,procneigh[dim][0],0,
+                    world,&request);
+          MPI_Send(k_buf_send.view<DeviceType>().data(),nsend,
+                   MPI_DOUBLE,procneigh[dim][1],0,world);
+          MPI_Wait(&request,MPI_STATUS_IGNORE);
+        }
+
+        if (nrecv) {
+          atom->nlocal = avec->
+            unpack_exchange_kokkos(k_buf_recv,nrecv,atom->nlocal,dim,lo,hi,
+                                   ExecutionSpaceFromDevice<DeviceType>::space);
+          DeviceType::fence();
         }
       }
 
-      k_exchange_lists.sync<LMPHostType>();
-      k_sendflag.sync<LMPHostType>();
+      // check incoming atoms to see if they are in my box
+      // if so, add to my list
 
-      int sendpos = nlocal-1;
-      nlocal -= k_count.h_view();
-      for(int i = 0; i < k_count.h_view(); i++) {
-        if (k_exchange_sendlist.h_view(i)<nlocal) {
-          while (k_sendflag.h_view(sendpos)) sendpos--;
-          k_exchange_copylist.h_view(i) = sendpos;
-          sendpos--;
-        } else
-          k_exchange_copylist.h_view(i) = -1;
-      }
-
-      auto k_exchange_copylist_short = Kokkos::subview(k_exchange_copylist,k_count.h_view());
-      k_exchange_copylist_short.template modify<LMPHostType>();
-      k_exchange_copylist_short.template sync<DeviceType>();
-      nsend = k_count.h_view();
-      if (nsend > maxsend) grow_send_kokkos(nsend,1);
-      nsend =
-        avec->pack_exchange_kokkos(k_count.h_view(),k_buf_send,
-                                   k_exchange_sendlist,k_exchange_copylist,
-                                   ExecutionSpaceFromDevice<DeviceType>::space,
-                                   dim,lo,hi);
-      DeviceType::fence();
-    } else {
-      while (i < nlocal) {
-        if (x[i][dim] < lo || x[i][dim] >= hi) {
-          if (nsend > maxsend) grow_send_kokkos(nsend,1);
-          nsend += avec->pack_exchange(i,&buf_send[nsend]);
-          avec->copy(nlocal-1,i,1);
-          nlocal--;
-        } else i++;
-      }
     }
-    atom->nlocal = nlocal;
-
-    // send/recv atoms in both directions
-    // if 1 proc in dimension, no send/recv, set recv buf to send buf
-    // if 2 procs in dimension, single send/recv
-    // if more than 2 procs in dimension, send/recv to both neighbors
-
-    if (procgrid[dim] == 1) {
-      nrecv = nsend;
-      if (nrecv) {
-        atom->nlocal=avec->
-          unpack_exchange_kokkos(k_buf_send,nrecv,atom->nlocal,dim,lo,hi,
-                                 ExecutionSpaceFromDevice<DeviceType>::space);
-        DeviceType::fence();
-      }
-    } else {
-      MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][0],0,
-                   &nrecv1,1,MPI_INT,procneigh[dim][1],0,world,MPI_STATUS_IGNORE);
-      nrecv = nrecv1;
-      if (procgrid[dim] > 2) {
-        MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][1],0,
-                     &nrecv2,1,MPI_INT,procneigh[dim][0],0,world,MPI_STATUS_IGNORE);
-        nrecv += nrecv2;
-      }
-      if (nrecv > maxrecv) grow_recv_kokkos(nrecv);
-
-      MPI_Irecv(k_buf_recv.view<DeviceType>().data(),nrecv1,
-                MPI_DOUBLE,procneigh[dim][1],0,
-                world,&request);
-      MPI_Send(k_buf_send.view<DeviceType>().data(),nsend,
-               MPI_DOUBLE,procneigh[dim][0],0,world);
-      MPI_Wait(&request,MPI_STATUS_IGNORE);
-
-      if (procgrid[dim] > 2) {
-        MPI_Irecv(k_buf_recv.view<DeviceType>().data()+nrecv1,
-                  nrecv2,MPI_DOUBLE,procneigh[dim][0],0,
-                  world,&request);
-        MPI_Send(k_buf_send.view<DeviceType>().data(),nsend,
-                 MPI_DOUBLE,procneigh[dim][1],0,world);
-        MPI_Wait(&request,MPI_STATUS_IGNORE);
-      }
-
-      if (nrecv) {
-        atom->nlocal = avec->
-          unpack_exchange_kokkos(k_buf_recv,nrecv,atom->nlocal,dim,lo,hi,
-                                 ExecutionSpaceFromDevice<DeviceType>::space);
-        DeviceType::fence();
-      }
-    }
-
-    // check incoming atoms to see if they are in my box
-    // if so, add to my list
-
+    atomKK->modified(ExecutionSpaceFromDevice<DeviceType>::space,ALL_MASK);
   }
 
-  atomKK->modified(ExecutionSpaceFromDevice<DeviceType>::space,ALL_MASK);
-
   if (atom->firstgroupname) {
     /* this is not yet implemented with Kokkos */
     atomKK->sync(Host,ALL_MASK);
@@ -753,7 +754,6 @@ void CommKokkos::borders()
     else borders_device<LMPDeviceType>();
   } else {
     atomKK->sync(Host,ALL_MASK);
-    k_sendlist.sync<LMPHostType>();
     CommBrick::borders();
     k_sendlist.modify<LMPHostType>();
     atomKK->modified(Host,ALL_MASK);
@@ -828,7 +828,6 @@ void CommKokkos::borders_device() {
   AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec;
 
   ExecutionSpace exec_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  k_sendlist.sync<DeviceType>();
   atomKK->sync(exec_space,ALL_MASK);
 
   // do swaps over all 3 dimensions

From bbec50bef1795ae2737afb9b1cea75cf1bbdb355 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Fri, 29 Mar 2019 15:06:49 -0400
Subject: [PATCH 047/760] Add HMA examples

---
 examples/USER/hma/README               |    22 +
 examples/USER/hma/hma.in               |    36 +
 examples/USER/hma/log.6Nov18.hma.g++.1 | 10159 +++++++++++++++++++++++
 examples/USER/hma/log.6Nov18.hma.g++.4 | 10159 +++++++++++++++++++++++
 4 files changed, 20376 insertions(+)
 create mode 100644 examples/USER/hma/README
 create mode 100644 examples/USER/hma/hma.in
 create mode 100644 examples/USER/hma/log.6Nov18.hma.g++.1
 create mode 100644 examples/USER/hma/log.6Nov18.hma.g++.4

diff --git a/examples/USER/hma/README b/examples/USER/hma/README
new file mode 100644
index 0000000000..5af6ec15fa
--- /dev/null
+++ b/examples/USER/hma/README
@@ -0,0 +1,22 @@
+The example input script sets up a simple FCC crystal using the Lennard-Jones
+potential. The script sets up the HMA compute to calculate the energy, pressure
+and heat capacity.  The output columns are:
+
+1: timestep
+2: measured temperature
+3: potential energy
+4: HMA potential energy
+5: pressure
+6: HMA pressure
+7: HMA heat capacity contribution
+
+Averages of the potential energy (#3 and #4) agree although #4 (HMA) is more precise.
+
+Averages of the pressure (#5 and #6) agree once the ideal gas
+contribution is included; #6 (HMA) is more precise.
+
+The heat capacity can be computed from colume #3 (convential) as
+Cv = Var(#3)/(k T^2)
+
+With HMA, the heat capacity can be computed from column #4 and #7 as
+Cv = #7 + Var(#4)/(k T^2)
diff --git a/examples/USER/hma/hma.in b/examples/USER/hma/hma.in
new file mode 100644
index 0000000000..50c6dd96fb
--- /dev/null
+++ b/examples/USER/hma/hma.in
@@ -0,0 +1,36 @@
+# Harmonically mapped average example
+
+units lj 
+dimension 3 
+boundary p p p 
+atom_style atomic 
+atom_modify map array
+# ---------- Create Atoms ----------------------------
+lattice 	fcc 1.0
+region	box block 0 4 0 4 0 4 units lattice
+create_box	1 box
+lattice	fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1  
+create_atoms 1 region box
+# ---------- Define Interatomic Potential --------------------- 
+pair_style lj/smooth/linear 3
+pair_coeff * * 1.0 1.0 
+mass 1 1.0
+
+atom_modify sort 0 1
+velocity all create 0.1 45678 dist gaussian
+
+compute u all pe 
+  
+compute p all pressure NULL pair  
+
+compute hma all HMA settemp u p 9.579586686264458 cv
+
+timestep 0.005
+
+fix settemp all nvt temp 1.0 1.0 0.5
+thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3]
+thermo_modify format float '%22.15e'
+thermo 500
+run 20000
+thermo 20
+run 200000
diff --git a/examples/USER/hma/log.6Nov18.hma.g++.1 b/examples/USER/hma/log.6Nov18.hma.g++.1
new file mode 100644
index 0000000000..fba304d783
--- /dev/null
+++ b/examples/USER/hma/log.6Nov18.hma.g++.1
@@ -0,0 +1,10159 @@
+LAMMPS (31 Aug 2018)
+# Harmonically mapped average example
+
+units lj
+dimension 3
+boundary p p p
+atom_style atomic
+atom_modify map array
+# ---------- Create Atoms ----------------------------
+lattice 	fcc 1.0
+Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
+region	box block 0 4 0 4 0 4 units lattice
+create_box	1 box
+Created orthogonal box = (0 0 0) to (6.3496 6.3496 6.3496)
+  1 by 1 by 1 MPI processor grid
+lattice	fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
+Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
+create_atoms 1 region box
+Created 256 atoms
+  Time spent = 0.000558853 secs
+# ---------- Define Interatomic Potential ---------------------
+pair_style lj/smooth/linear 3
+pair_coeff * * 1.0 1.0
+mass 1 1.0
+
+atom_modify sort 0 1
+velocity all create 0.1 45678 dist gaussian
+
+compute u all pe
+
+compute p all pressure NULL pair
+
+compute hma all HMA settemp u p 9.579586686264458 cv
+
+timestep 0.005
+
+fix settemp all nvt temp 1.0 1.0 0.5
+thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3]
+thermo_modify format float '%22.15e'
+thermo 500
+run 20000
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 4 4 4
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/smooth/linear, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute HMA, occasional, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 3.425 | 3.425 | 3.425 Mbytes
+Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] 
+       0  9.999999999999984e-02 -7.321210550029651e+00 -5.827069925029651e+00 -3.541123363606526e+00  6.038463322657933e+00  8.693908581888376e+03 
+     500  2.386148283497847e-01 -7.031289207724356e+00 -5.841955950103862e+00 -1.905706169928171e+00  5.923629444055504e+00  8.738341241696249e+03 
+    1000  1.033640532939756e+00 -5.899129588008281e+00 -5.989693420271868e+00  4.270084606318116e+00  4.750053066752854e+00  9.185409687897396e+03 
+    1500  9.066678783388608e-01 -6.084949363864708e+00 -6.008077972326689e+00  3.223989663631114e+00  4.665397089651815e+00  9.241882696308397e+03 
+    2000  8.653666754537616e-01 -6.040261189331211e+00 -6.030563879284796e+00  3.468617809376976e+00  4.524301264317375e+00  9.311127705836057e+03 
+    2500  1.037531298248839e+00 -6.132639377068311e+00 -5.988640354751864e+00  2.977362159634933e+00  4.804226829552658e+00  9.182209655823657e+03 
+    3000  1.021622746681649e+00 -5.898542445856487e+00 -6.009151612939077e+00  4.221727087636999e+00  4.586592133535478e+00  9.245164803297535e+03 
+    3500  1.106519160715706e+00 -5.970546432235779e+00 -6.015249245376119e+00  3.866123627527625e+00  4.609433156737818e+00  9.263945750662717e+03 
+    4000  9.930240066865930e-01 -5.912152557873307e+00 -6.025083715886064e+00  4.138611283233161e+00  4.490143097883684e+00  9.294225198089340e+03 
+    4500  9.646555658575586e-01 -6.015677130022131e+00 -6.036721545560821e+00  3.568689708725919e+00  4.447849418089985e+00  9.330138922961722e+03 
+    5000  9.434923165946090e-01 -6.027456548570741e+00 -6.014550053270733e+00  3.565441638398635e+00  4.639552731684967e+00  9.261770624752438e+03 
+    5500  1.026864240931640e+00 -6.061505823962392e+00 -6.019404988381412e+00  3.401241932620071e+00  4.642991445609312e+00  9.276731237911577e+03 
+    6000  9.983312526598234e-01 -5.946349587454857e+00 -5.983050555300542e+00  3.979901469071073e+00  4.769158832244731e+00  9.165087115091061e+03 
+    6500  1.006036143286260e+00 -5.945850544079388e+00 -6.071303751273131e+00  3.946077295974201e+00  4.225705566446658e+00  9.437216768355414e+03 
+    7000  9.981593359539495e-01 -5.990330698910480e+00 -6.037063892399898e+00  3.663774642188439e+00  4.395425413233882e+00  9.331181435130977e+03 
+    7500  9.507280203289744e-01 -5.984730396336532e+00 -5.991644972746507e+00  3.755491186444424e+00  4.715786618671108e+00  9.191404619772287e+03 
+    8000  9.048837157594684e-01 -6.079029085917312e+00 -5.964267902838972e+00  3.230203589004437e+00  4.889180061475951e+00  9.107693071292861e+03 
+    8500  9.883413333994134e-01 -6.002876846326834e+00 -6.011751334719937e+00  3.642240804100097e+00  4.591282118424260e+00  9.253163154010274e+03 
+    9000  1.056758147654552e+00 -6.036760797857792e+00 -6.002535828890329e+00  3.520846457975964e+00  4.717371526083967e+00  9.224856128595033e+03 
+    9500  1.035347515567710e+00 -5.969647617813958e+00 -5.990309632036265e+00  3.813299824718261e+00  4.694655341617407e+00  9.187302608800977e+03 
+   10000  1.023738343179159e+00 -5.877099589117778e+00 -6.048562900734738e+00  4.344908960531808e+00  4.360340091365503e+00  9.366720846528935e+03 
+   10500  1.069815794809561e+00 -5.913367214053245e+00 -6.010777075880958e+00  4.147089675758311e+00  4.587747175016184e+00  9.250158711907829e+03 
+   11000  9.776294387160251e-01 -5.925772082085378e+00 -5.989277934483906e+00  4.082344757077178e+00  4.717684325105934e+00  9.184160813848264e+03 
+   11500  9.499730095716009e-01 -5.976861040295939e+00 -6.004120411932708e+00  3.808317456317362e+00  4.651789926004906e+00  9.229684845202884e+03 
+   12000  9.782073857977380e-01 -6.066220802750934e+00 -6.031270148041170e+00  3.304122260466307e+00  4.504814328406108e+00  9.313293791801259e+03 
+   12500  9.552683271823048e-01 -6.108551273751968e+00 -5.979666568626595e+00  3.136478232915417e+00  4.876554154588973e+00  9.154740057331765e+03 
+   13000  8.742841944497640e-01 -6.013421944223564e+00 -6.021450865532995e+00  3.577734470946406e+00  4.531631162316097e+00  9.283015239817061e+03 
+   13500  1.004344955842980e+00 -5.899309998559693e+00 -6.011273141389537e+00  4.232629792927130e+00  4.589720100557810e+00  9.251678010621874e+03 
+   14000  9.987696680587935e-01 -5.929715246484374e+00 -6.008152969607664e+00  4.103967501967555e+00  4.653565957595201e+00  9.242036851405348e+03 
+   14500  1.006604156366316e+00 -6.153189106822779e+00 -5.973434451881044e+00  2.841124235115949e+00  4.873303280734345e+00  9.135699098879228e+03 
+   15000  9.051321416654020e-01 -6.031733280212374e+00 -5.972657495662279e+00  3.559001586802186e+00  4.898223883636946e+00  9.133297115127007e+03 
+   15500  9.682672962081463e-01 -6.067136130017134e+00 -5.966412476549884e+00  3.354912150470541e+00  4.933282955614485e+00  9.114211079881910e+03 
+   16000  1.015665897061745e+00 -6.059784334366720e+00 -5.980063616786515e+00  3.369338836061829e+00  4.827107533148539e+00  9.155963314807441e+03 
+   16500  1.006968180883997e+00 -5.995526549328130e+00 -5.964005551783969e+00  3.802449041277696e+00  4.983447487034876e+00  9.106875404577086e+03 
+   17000  1.042050305358167e+00 -5.919486263379956e+00 -6.013086895161285e+00  4.122119914992582e+00  4.584650602653237e+00  9.257241816102296e+03 
+   17500  1.013492134662422e+00 -5.898786232899295e+00 -5.988108507110901e+00  4.246935217818169e+00  4.734032896717861e+00  9.180541556032720e+03 
+   18000  1.045293495070465e+00 -6.013155802624135e+00 -6.000945960251793e+00  3.631220305239846e+00  4.701331109608827e+00  9.219959027336774e+03 
+   18500  9.134705431704426e-01 -5.943263213107316e+00 -6.036334213909798e+00  4.028889501874485e+00  4.494461412575806e+00  9.328923769735196e+03 
+   19000  1.007628738828841e+00 -6.062647924602851e+00 -5.961993496778848e+00  3.347669071096405e+00  4.925642371884200e+00  9.100752827583676e+03 
+   19500  1.000237087620137e+00 -5.934759822585448e+00 -6.020766118588664e+00  4.035509558295610e+00  4.541648097213850e+00  9.280908870426259e+03 
+   20000  9.615364955745067e-01 -5.859940462234714e+00 -5.981549364677676e+00  4.480555066266412e+00  4.782257929522093e+00  9.160435351560425e+03 
+Loop time of 33.5763 on 1 procs for 20000 steps with 256 atoms
+
+Performance: 257324.049 tau/day, 595.658 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 30.404     | 30.404     | 30.404     |   0.0 | 90.55
+Neigh   | 2.1959     | 2.1959     | 2.1959     |   0.0 |  6.54
+Comm    | 0.50746    | 0.50746    | 0.50746    |   0.0 |  1.51
+Output  | 0.16503    | 0.16503    | 0.16503    |   0.0 |  0.49
+Modify  | 0.237      | 0.237      | 0.237      |   0.0 |  0.71
+Other   |            | 0.06721    |            |       |  0.20
+
+Nlocal:    256 ave 256 max 256 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    2116 ave 2116 max 2116 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    19135 ave 19135 max 19135 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 19135
+Ave neighs/atom = 74.7461
+Neighbor list builds = 1946
+Dangerous builds = 1902
+thermo 20
+run 200000
+Per MPI rank memory allocation (min/avg/max) = 3.806 | 3.806 | 3.806 Mbytes
+Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] 
+       0  9.615364955745067e-01 -5.859940462234714e+00 -5.981549364677676e+00  4.480555066266412e+00  4.782257929522093e+00  9.160435351560425e+03 
+      20  1.020600011999315e+00 -5.958432657247554e+00 -5.970407876039725e+00  3.888068459330918e+00  4.819304899867157e+00  9.126408714227488e+03 
+      40  9.814651761832457e-01 -5.909251537070915e+00 -5.991660882363840e+00  4.211003703521785e+00  4.737796490044842e+00  9.191407419668969e+03 
+      60  1.017977787037964e+00 -5.969196214125930e+00 -5.964268442742594e+00  3.868843363187895e+00  4.897139389041168e+00  9.107658398968413e+03 
+      80  1.014099325641110e+00 -5.967528512390698e+00 -5.995071997895454e+00  3.830673462482372e+00  4.672514506373457e+00  9.201917832597679e+03 
+     100  9.996875356603929e-01 -5.951588326170250e+00 -6.038052192222564e+00  3.956276886785969e+00  4.459787987673556e+00  9.334249364612955e+03 
+     120  1.012056868305871e+00 -5.978870473165807e+00 -6.025850442982817e+00  3.772945936859251e+00  4.503179680043147e+00  9.296565936440789e+03 
+     140  9.767869134157122e-01 -5.935832220940478e+00 -5.962749498947353e+00  4.000315968594315e+00  4.845752792843529e+00  9.103038302449055e+03 
+     160  9.892523056702491e-01 -5.959324837828405e+00 -5.989985114179447e+00  3.844041265550217e+00  4.667985214080106e+00  9.186300645060488e+03 
+     180  9.515078978028194e-01 -5.906073543975624e+00 -5.989405874738726e+00  4.168541295586040e+00  4.690034156707802e+00  9.184525321314130e+03 
+     200  9.472636015419604e-01 -5.901747840949999e+00 -6.059197474754500e+00  4.085216465358702e+00  4.181116302801172e+00  9.399653985979861e+03 
+     220  9.987356397412785e-01 -5.979817989736361e+00 -6.023113896710152e+00  3.732212025258467e+00  4.483600227395010e+00  9.288140153203587e+03 
+     240  1.038054632582729e+00 -6.041406960780349e+00 -5.980798008747044e+00  3.486347567353394e+00  4.834373549133644e+00  9.158206331469573e+03 
+     260  9.871325901445797e-01 -5.972400207772776e+00 -5.968492407279171e+00  3.916384667845522e+00  4.938823863009977e+00  9.120560085095371e+03 
+     280  9.956901322007337e-01 -5.990610420020357e+00 -5.962602141919667e+00  3.753129205829077e+00  4.913957072950271e+00  9.102601708340648e+03 
+     300  1.009984603711227e+00 -6.014944223505186e+00 -6.010674471382663e+00  3.587051537885279e+00  4.611569115314808e+00  9.249843677831494e+03 
+     320  9.305773490336505e-01 -5.901476652774451e+00 -6.038002596975854e+00  4.176230329941724e+00  4.392277231015683e+00  9.334082842844762e+03 
+     340  1.056836316225221e+00 -6.094477310586364e+00 -5.975940734624987e+00  3.221256895122957e+00  4.901912257769030e+00  9.143345371605477e+03 
+     360  1.027370901346992e+00 -6.057905193474668e+00 -5.990495882312443e+00  3.382497773809937e+00  4.769572470060623e+00  9.187901604960492e+03 
+     380  1.027053843567510e+00 -6.067567333363834e+00 -5.992992123368923e+00  3.352964818195047e+00  4.781187214462276e+00  9.195571631580398e+03 
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+  199560  9.838846370790553e-01 -6.036655642150919e+00 -6.003509719541851e+00  3.458439215320582e+00  4.648768232256796e+00  9.227830722879620e+03 
+  199580  9.843932648042784e-01 -6.058662065699025e+00 -6.020554801397395e+00  3.374629497019970e+00  4.593447305720019e+00  9.280268165956993e+03 
+  199600  1.065184573658751e+00 -6.206851690895959e+00 -5.968086425263754e+00  2.610633649932813e+00  4.981660753998377e+00  9.119370099006041e+03 
+  199620  9.388817486791809e-01 -6.048259703771625e+00 -6.004812660448888e+00  3.444013103007198e+00  4.693492749174577e+00  9.231822964740768e+03 
+  199640  9.473654082682319e-01 -6.087966531003856e+00 -5.979134478052076e+00  3.195402416940680e+00  4.820332906695564e+00  9.153129876030411e+03 
+  199660  9.210577256459164e-01 -6.068236326393697e+00 -5.967782053655758e+00  3.335152873111248e+00  4.911976852420958e+00  9.118414230427796e+03 
+  199680  9.497229600007705e-01 -6.121910609110069e+00 -5.971990252219380e+00  3.092920192420396e+00  4.953786081786985e+00  9.131271875339731e+03 
+  199700  9.516524276659803e-01 -6.127906301058084e+00 -6.000100462469979e+00  2.979286429490728e+00  4.713167332553232e+00  9.217372102518229e+03 
+  199720  9.443608833647245e-01 -6.114016019953694e+00 -6.000580190700743e+00  3.091035310234930e+00  4.742401395943221e+00  9.218828712551509e+03 
+  199740  8.681959517945045e-01 -5.990991490549361e+00 -5.977120027277696e+00  3.797772807366312e+00  4.877424896074221e+00  9.146908120580996e+03 
+  199760  9.625155118642070e-01 -6.110458936060956e+00 -5.978494259332300e+00  3.124357089378134e+00  4.882118684621803e+00  9.151154400341169e+03 
+  199780  9.848261985222230e-01 -6.112095588872020e+00 -5.980370944143631e+00  3.096964062230267e+00  4.853347356583562e+00  9.156887038258950e+03 
+  199800  9.658504385268453e-01 -6.044741959287682e+00 -5.983150214559801e+00  3.514935168261291e+00  4.868604497780478e+00  9.165405595380049e+03 
+  199820  9.830751481829464e-01 -6.030277382849008e+00 -6.003547531492968e+00  3.595906231692601e+00  4.749393174610113e+00  9.227958060577354e+03 
+  199840  1.019195363692946e+00 -6.047159382563301e+00 -6.018232273751166e+00  3.484691277977978e+00  4.650795213232877e+00  9.273127872675630e+03 
+  199860  1.009814556481902e+00 -6.004451936660288e+00 -6.029796701673096e+00  3.664786858860082e+00  4.519253296066829e+00  9.308739911114350e+03 
+  199880  1.004112823631311e+00 -5.975808665464897e+00 -5.994508893678078e+00  3.866906624242725e+00  4.759527019991680e+00  9.200211087352904e+03 
+  199900  1.017006687798344e+00 -5.979166475348716e+00 -6.024287631510320e+00  3.884200204963863e+00  4.625107543807584e+00  9.291749564292193e+03 
+  199920  1.029645300704506e+00 -5.988407957108219e+00 -6.015604824463416e+00  3.792038397567344e+00  4.635869776512177e+00  9.265017077501841e+03 
+  199940  1.016090771897235e+00 -5.963111834339648e+00 -5.964819076856839e+00  3.924983490607407e+00  4.915180239878768e+00  9.109359800541135e+03 
+  199960  1.089150523107765e+00 -6.068080542656683e+00 -5.972503306663688e+00  3.396420435709163e+00  4.945239715310409e+00  9.132824214410233e+03 
+  199980  9.700833243472550e-01 -5.891585904890412e+00 -6.005450837672986e+00  4.354796401538968e+00  4.700966336960025e+00  9.233789429481529e+03 
+  200000  1.036656071639917e+00 -5.992403506639822e+00 -5.993257960485003e+00  3.764547892583718e+00  4.759641486378383e+00  9.196316925648398e+03 
+Loop time of 380.886 on 1 procs for 200000 steps with 256 atoms
+
+Performance: 226839.823 tau/day, 525.092 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 308.99     | 308.99     | 308.99     |   0.0 | 81.12
+Neigh   | 22.559     | 22.559     | 22.559     |   0.0 |  5.92
+Comm    | 5.1164     | 5.1164     | 5.1164     |   0.0 |  1.34
+Output  | 41.166     | 41.166     | 41.166     |   0.0 | 10.81
+Modify  | 2.379      | 2.379      | 2.379      |   0.0 |  0.62
+Other   |            | 0.6754     |            |       |  0.18
+
+Nlocal:    256 ave 256 max 256 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    2125 ave 2125 max 2125 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    19131 ave 19131 max 19131 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 19131
+Ave neighs/atom = 74.7305
+Neighbor list builds = 19989
+Dangerous builds = 19886
+Total wall time: 0:06:54
diff --git a/examples/USER/hma/log.6Nov18.hma.g++.4 b/examples/USER/hma/log.6Nov18.hma.g++.4
new file mode 100644
index 0000000000..5b25fa5cf5
--- /dev/null
+++ b/examples/USER/hma/log.6Nov18.hma.g++.4
@@ -0,0 +1,10159 @@
+LAMMPS (31 Aug 2018)
+# Harmonically mapped average example
+
+units lj
+dimension 3
+boundary p p p
+atom_style atomic
+atom_modify map array
+# ---------- Create Atoms ----------------------------
+lattice 	fcc 1.0
+Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
+region	box block 0 4 0 4 0 4 units lattice
+create_box	1 box
+Created orthogonal box = (0 0 0) to (6.3496 6.3496 6.3496)
+  1 by 2 by 2 MPI processor grid
+lattice	fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
+Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
+create_atoms 1 region box
+Created 256 atoms
+  Time spent = 0.000636816 secs
+# ---------- Define Interatomic Potential ---------------------
+pair_style lj/smooth/linear 3
+pair_coeff * * 1.0 1.0
+mass 1 1.0
+
+atom_modify sort 0 1
+velocity all create 0.1 45678 dist gaussian
+
+compute u all pe
+
+compute p all pressure NULL pair
+
+compute hma all HMA settemp u p 9.579586686264458 cv
+
+timestep 0.005
+
+fix settemp all nvt temp 1.0 1.0 0.5
+thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3]
+thermo_modify format float '%22.15e'
+thermo 500
+run 20000
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 4 4 4
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/smooth/linear, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute HMA, occasional, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 3.389 | 3.389 | 3.389 Mbytes
+Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] 
+       0  9.999999999999999e-02 -7.321210550030622e+00 -5.827069925030622e+00 -3.541123363606526e+00  6.038463322657932e+00  8.693908581891272e+03 
+     500  2.319904532047116e-01 -7.021814067268549e+00 -5.841520703728273e+00 -1.859554996730893e+00  5.917872146525079e+00  8.737041016754241e+03 
+    1000  1.104889191155021e+00 -6.005326544560477e+00 -6.005300065747159e+00  3.645694884120414e+00  4.645846929564070e+00  9.233336265503700e+03 
+    1500  9.475049376144361e-01 -6.133389836457317e+00 -5.983811791861923e+00  2.980778280706599e+00  4.839678559900945e+00  9.167450093661304e+03 
+    2000  9.009354935012601e-01 -6.066361566415782e+00 -5.975649385751911e+00  3.331919983683387e+00  4.852803362719920e+00  9.142450653666589e+03 
+    2500  1.002748731362028e+00 -6.037709705055500e+00 -5.998660236350431e+00  3.517524667487255e+00  4.741752759677512e+00  9.212938381713899e+03 
+    3000  1.123087652951704e+00 -6.025819107168451e+00 -5.970493239986080e+00  3.598743028856235e+00  4.916432719867683e+00  9.126676463986189e+03 
+    3500  1.115128009750835e+00 -6.000529470165528e+00 -5.980015761414576e+00  3.665878335379198e+00  4.783671225513338e+00  9.155782280210480e+03 
+    4000  9.904879689205039e-01 -5.990830917252424e+00 -6.007049321999301e+00  3.700324729502504e+00  4.607196139655914e+00  9.238716127101230e+03 
+    4500  9.696423790018132e-01 -6.095364960235830e+00 -5.949103254372231e+00  3.188999551316120e+00  5.028856900310743e+00  9.061471896280929e+03 
+    5000  1.005681297563624e+00 -6.094938179693363e+00 -6.014945551672039e+00  3.140253069724724e+00  4.599583118642348e+00  9.263005212755274e+03 
+    5500  1.067821663160412e+00 -6.055271652935048e+00 -6.039553220002009e+00  3.350955211546091e+00  4.441212885867230e+00  9.338870121131475e+03 
+    6000  1.019349023817732e+00 -5.912735006243721e+00 -6.010199997355059e+00  4.160148455119939e+00  4.600489393500003e+00  9.248369562541713e+03 
+    6500  1.033977564076081e+00 -5.962511500402099e+00 -5.953097811556573e+00  3.913955620678704e+00  4.968010478793357e+00  9.073605525336026e+03 
+    7000  1.035036973336388e+00 -6.011513860495915e+00 -5.988661036457318e+00  3.570585392636366e+00  4.701809844729083e+00  9.182284012600518e+03 
+    7500  9.759766417830451e-01 -6.011014245515786e+00 -5.997095489328838e+00  3.659421763886547e+00  4.739345415832561e+00  9.208142257833988e+03 
+    8000  9.701274032979823e-01 -6.070706464001116e+00 -5.987899394187518e+00  3.293522632549048e+00  4.769013641771370e+00  9.179944973040452e+03 
+    8500  1.002959574283594e+00 -6.000331246180245e+00 -6.022939013616290e+00  3.707537441996905e+00  4.577720142838428e+00  9.287619492673581e+03 
+    9000  9.541471061067928e-01 -5.891837375294362e+00 -6.000893913894259e+00  4.214373867383508e+00  4.588154346298096e+00  9.219760426705488e+03 
+    9500  1.005476043930556e+00 -6.054397260431607e+00 -5.963822185829731e+00  3.425817325831102e+00  4.945913420642570e+00  9.106317976320150e+03 
+   10000  9.834510517532772e-01 -5.979858570968017e+00 -6.007829122692488e+00  3.832487507111145e+00  4.671876270680338e+00  9.241093007564954e+03 
+   10500  1.053423257346257e+00 -5.984863687481322e+00 -5.990560458118040e+00  3.742155897948207e+00  4.709444159379769e+00  9.188099433599265e+03 
+   11000  1.027766819783240e+00 -5.964303012082833e+00 -5.987340607292543e+00  3.942276092974025e+00  4.809990656223532e+00  9.178213465454402e+03 
+   11500  1.030919611642090e+00 -5.996031790431708e+00 -6.010813071174461e+00  3.713452645350145e+00  4.628576243929453e+00  9.250277317464830e+03 
+   12000  1.015499044847646e+00 -5.983611533298556e+00 -6.000577066405612e+00  3.747611330243804e+00  4.650192613735324e+00  9.218807640515772e+03 
+   12500  9.260784226173562e-01 -5.995616138164384e+00 -6.024603077235440e+00  3.708688522431407e+00  4.542241032571079e+00  9.292727745364478e+03 
+   13000  9.581084725650251e-01 -6.095817502268568e+00 -5.989303506622369e+00  3.230806633332333e+00  4.842426479320365e+00  9.184229513868806e+03 
+   13500  9.246476920572243e-01 -5.986197290479123e+00 -5.980486024616446e+00  3.778398028002328e+00  4.811193000401358e+00  9.157208321147285e+03 
+   14000  9.018834156590910e-01 -5.891981523518482e+00 -5.961281643266227e+00  4.310640039569481e+00  4.912708027819059e+00  9.098571305044385e+03 
+   14500  9.458192412990540e-01 -5.924212527125402e+00 -5.974831040418032e+00  4.099524287456710e+00  4.808864950940809e+00  9.139925423823777e+03 
+   15000  1.079258475602827e+00 -5.842389291052847e+00 -5.997594135488276e+00  4.542013464261510e+00  4.650803229641226e+00  9.209631946001080e+03 
+   15500  1.003773905363782e+00 -5.990536501227417e+00 -5.978949148782005e+00  3.711448614654375e+00  4.777984985532921e+00  9.152543385133793e+03 
+   16000  9.589971646383746e-01 -6.022404990638810e+00 -6.013121691584658e+00  3.591520611305744e+00  4.644826751060574e+00  9.257382394405931e+03 
+   16500  1.027873542611377e+00 -6.062068879792612e+00 -5.995808570227100e+00  3.344041739290934e+00  4.724518690565871e+00  9.204185610519249e+03 
+   17000  9.721883229756479e-01 -6.076377536863534e+00 -5.995495525201934e+00  3.317173564950596e+00  4.781610592362355e+00  9.203227919920830e+03 
+   17500  9.870692120707141e-01 -5.965983792560558e+00 -6.036111701999152e+00  3.838886592024325e+00  4.436201283769008e+00  9.328234074356338e+03 
+   18000  1.004272604822617e+00 -5.960763698221652e+00 -5.980795290630440e+00  3.950710186832507e+00  4.835685683342340e+00  9.158184493996429e+03 
+   18500  9.381056200232580e-01 -5.953631223909241e+00 -6.011057530919335e+00  3.898044457090124e+00  4.568293715545873e+00  9.251034889270257e+03 
+   19000  9.369931263537112e-01 -6.012014674095721e+00 -5.987682214265706e+00  3.582518713971043e+00  4.722239463750979e+00  9.179299635700279e+03 
+   19500  9.837184187823201e-01 -5.957066902345472e+00 -6.012125787465584e+00  3.937810342708973e+00  4.621653704014352e+00  9.254320960371275e+03 
+   20000  1.079101865720838e+00 -6.089503178102808e+00 -5.960131548856806e+00  3.215696838220799e+00  4.958568753546265e+00  9.095068306811330e+03 
+Loop time of 4.841 on 4 procs for 20000 steps with 256 atoms
+
+Performance: 1784755.120 tau/day, 4131.378 timesteps/s
+98.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.3889     | 2.6923     | 3.0228     |  14.4 | 55.62
+Neigh   | 0.52899    | 0.5489     | 0.57081    |   2.3 | 11.34
+Comm    | 1.0419     | 1.3856     | 1.697      |  20.8 | 28.62
+Output  | 0.022234   | 0.022308   | 0.022518   |   0.1 |  0.46
+Modify  | 0.13626    | 0.14418    | 0.15704    |   2.2 |  2.98
+Other   |            | 0.04763    |            |       |  0.98
+
+Nlocal:    64 ave 68 max 60 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Nghost:    1344.25 ave 1352 max 1339 min
+Histogram: 1 0 0 2 0 0 0 0 0 1
+Neighs:    4758 ave 5243 max 3935 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+
+Total # of neighbors = 19032
+Ave neighs/atom = 74.3438
+Neighbor list builds = 1938
+Dangerous builds = 1898
+thermo 20
+run 200000
+Per MPI rank memory allocation (min/avg/max) = 3.771 | 3.771 | 3.771 Mbytes
+Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] 
+       0  1.079101865720838e+00 -6.089503178102806e+00 -5.960131548856804e+00  3.215696838220800e+00  4.958568753546269e+00  9.095068306811325e+03 
+      20  1.045882952900159e+00 -6.018338283555533e+00 -5.972366139305224e+00  3.616958874311578e+00  4.880938040763178e+00  9.132383004784513e+03 
+      40  1.023416907678504e+00 -5.967053445329114e+00 -5.982864893458127e+00  3.888481015323551e+00  4.797689233353067e+00  9.164513217016609e+03 
+      60  9.899033883056040e-01 -5.902992198654239e+00 -5.995283741619580e+00  4.218205169077458e+00  4.688252847300357e+00  9.202566117085955e+03 
+      80  1.077050480328796e+00 -6.019809533578615e+00 -6.001598077962455e+00  3.565599069062933e+00  4.670172065424577e+00  9.221945457239293e+03 
+     100  1.080384560249323e+00 -6.016438905244236e+00 -6.024415917706303e+00  3.607676959151043e+00  4.561871719155161e+00  9.292169644904860e+03 
+     120  9.997046598216068e-01 -5.896119196502427e+00 -6.046186059637260e+00  4.218098095544917e+00  4.356390944652691e+00  9.359373348945550e+03 
+     140  1.078735984732703e+00 -6.019266040588759e+00 -6.034332020308546e+00  3.590176101522915e+00  4.503664914519074e+00  9.322748132452190e+03 
+     160  9.760415116951116e-01 -5.879721306575083e+00 -6.054494533913690e+00  4.331789309870658e+00  4.328214392422853e+00  9.385084700332845e+03 
+     180  1.031538652705958e+00 -5.980163604486879e+00 -6.034579522560372e+00  3.780608517952989e+00  4.468143895538888e+00  9.323487886411000e+03 
+     200  1.056471731975392e+00 -6.039286251806756e+00 -5.961205747060128e+00  3.529192708205122e+00  4.977543049379323e+00  9.098340498472173e+03 
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+  199360  9.833446666705657e-01 -6.071562030718987e+00 -6.002138341950408e+00  3.277238656398008e+00  4.675880220588303e+00  9.223623351935497e+03 
+  199380  9.904879622213187e-01 -6.041612705995380e+00 -5.977971123946595e+00  3.543101385561040e+00  4.908541198188153e+00  9.149553915048507e+03 
+  199400  9.531451151255562e-01 -5.944451955308232e+00 -6.020145704520475e+00  4.020207021150083e+00  4.585561799603552e+00  9.278986391660319e+03 
+  199420  9.302501168049160e-01 -5.876127504871770e+00 -6.031229636167053e+00  4.436552729181573e+00  4.545932289306807e+00  9.313163269864563e+03 
+  199440  1.067356731062996e+00 -6.053025969964114e+00 -6.001881800622634e+00  3.418665160248135e+00  4.712342895141543e+00  9.222807297010597e+03 
+  199460  1.049510899882768e+00 -6.009171098342096e+00 -5.962259422337160e+00  3.655704219850209e+00  4.925078323028947e+00  9.101565195316367e+03 
+  199480  1.044519255577664e+00 -5.992229978207050e+00 -6.049878297079360e+00  3.710885987918348e+00  4.379860419905029e+00  9.370786156864542e+03 
+  199500  9.847609446149433e-01 -5.900903108064672e+00 -6.017893280075429e+00  4.252555905378914e+00  4.580780233522542e+00  9.272040626800444e+03 
+  199520  9.726026013727151e-01 -5.881495003585851e+00 -6.036443208744220e+00  4.348750297248522e+00  4.459013725071912e+00  9.329243017857832e+03 
+  199540  1.010034818694413e+00 -5.940409035620492e+00 -6.038026222552443e+00  4.013419066226046e+00  4.452886072651932e+00  9.334132119631533e+03 
+  199560  1.040614778341884e+00 -5.991255001091267e+00 -6.014165865584546e+00  3.761870949825876e+00  4.630313220460650e+00  9.260570532384259e+03 
+  199580  9.876228168731374e-01 -5.920005727090434e+00 -5.986205024750682e+00  4.158082425501370e+00  4.777955814028018e+00  9.174758238441040e+03 
+  199600  1.012865828224957e+00 -5.965936366697965e+00 -5.983591445494183e+00  3.864537565495610e+00  4.763159370933115e+00  9.166728018144922e+03 
+  199620  9.781413945744000e-01 -5.923538991148838e+00 -5.969799366321246e+00  4.156505310912000e+00  4.890871077902111e+00  9.124570404367860e+03 
+  199640  1.099765286334250e+00 -6.114689303161841e+00 -5.986635051507113e+00  3.117695888685802e+00  4.853003218018651e+00  9.176076291045239e+03 
+  199660  9.733540898763735e-01 -5.943014965150123e+00 -6.026748203311058e+00  3.953333946392712e+00  4.472524735195893e+00  9.299371258522997e+03 
+  199680  1.020419325781833e+00 -6.029875926956803e+00 -6.008154673470141e+00  3.556826355567539e+00  4.681553154441065e+00  9.242086748417116e+03 
+  199700  9.810593732039271e-01 -5.990291462713761e+00 -5.967726450473815e+00  3.744230860893893e+00  4.873802653100023e+00  9.118263504756900e+03 
+  199720  9.784782707049126e-01 -6.006654552718952e+00 -5.985793021212336e+00  3.668265940296609e+00  4.788056082519161e+00  9.173492287727226e+03 
+  199740  9.418235269606751e-01 -5.974755483458068e+00 -6.013514831715964e+00  3.892227035818223e+00  4.669664860131629e+00  9.258555704354141e+03 
+  199760  9.832394135578619e-01 -6.060661637263619e+00 -6.009626350201415e+00  3.325320325409244e+00  4.618372841405569e+00  9.246627143084354e+03 
+  199780  9.498194638281705e-01 -6.035882868576457e+00 -6.000101480557392e+00  3.474210718137948e+00  4.679672985295322e+00  9.217356306124026e+03 
+  199800  9.583864529664586e-01 -6.076119003394955e+00 -6.009708957467579e+00  3.242593120679117e+00  4.623929881315505e+00  9.246899990826470e+03 
+  199820  9.904273190776074e-01 -6.154404000245639e+00 -5.941030166708029e+00  2.909664010944320e+00  5.134889582611303e+00  9.036909661193709e+03 
+  199840  9.102207622852591e-01 -6.065663616522880e+00 -5.978347946184162e+00  3.372945213680421e+00  4.874325304821653e+00  9.150648183986643e+03 
+  199860  8.494642503362303e-01 -6.001629984670598e+00 -6.000908287105964e+00  3.689399501675942e+00  4.693543600774409e+00  9.219824648728385e+03 
+  199880  9.124194373292649e-01 -6.115327755301041e+00 -6.013664364930694e+00  3.022386552368757e+00  4.606153472234109e+00  9.259048264012663e+03 
+  199900  9.012855081825699e-01 -6.115355873351151e+00 -5.968200087682216e+00  3.132786366069281e+00  4.977777659664543e+00  9.119696429693091e+03 
+  199920  8.478880513404523e-01 -6.043267344699284e+00 -5.977625330208900e+00  3.500506679661614e+00  4.877433284934312e+00  9.148497479033846e+03 
+  199940  8.660608083304254e-01 -6.064289496109857e+00 -6.010313559354831e+00  3.416172307521693e+00  4.726110489118270e+00  9.248739882428541e+03 
+  199960  9.304301216794905e-01 -6.139891398497096e+00 -5.977879919520982e+00  3.023079698606037e+00  4.953374682082232e+00  9.149294637624478e+03 
+  199980  9.633635787878904e-01 -6.153324116670857e+00 -5.981484082093043e+00  2.878934939218798e+00  4.865667009924017e+00  9.160317920496162e+03 
+  200000  9.635163730977483e-01 -6.102203225911095e+00 -5.997212004084306e+00  3.191924486932165e+00  4.794800330000662e+00  9.208486378845661e+03 
+Loop time of 56.3641 on 4 procs for 200000 steps with 256 atoms
+
+Performance: 1532891.800 tau/day, 3548.361 timesteps/s
+98.3% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 25.291     | 28.255     | 31.464     |  44.1 | 50.13
+Neigh   | 5.5169     | 5.6888     | 5.8734     |   6.9 | 10.09
+Comm    | 11.506     | 14.839     | 17.828     |  63.0 | 26.33
+Output  | 5.5139     | 5.5345     | 5.5859     |   1.3 |  9.82
+Modify  | 1.4354     | 1.497      | 1.6066     |   5.6 |  2.66
+Other   |            | 0.5505     |            |       |  0.98
+
+Nlocal:    64 ave 65 max 63 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:    1334.5 ave 1343 max 1328 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+Neighs:    4748.25 ave 5438 max 4111 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+
+Total # of neighbors = 18993
+Ave neighs/atom = 74.1914
+Neighbor list builds = 19989
+Dangerous builds = 19885
+Total wall time: 0:01:01

From 02373c4c3b932db416869b07da68207d439ecc9b Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Fri, 29 Mar 2019 15:22:44 -0400
Subject: [PATCH 048/760] Move HMA bits into USER-HMA package

---
 src/USER-HMA/Install.sh            | 31 ++++++++++++++++++++++++++++++
 src/{ => USER-HMA}/compute_hma.cpp |  0
 src/{ => USER-HMA}/compute_hma.h   |  0
 3 files changed, 31 insertions(+)
 create mode 100644 src/USER-HMA/Install.sh
 rename src/{ => USER-HMA}/compute_hma.cpp (100%)
 rename src/{ => USER-HMA}/compute_hma.h (100%)

diff --git a/src/USER-HMA/Install.sh b/src/USER-HMA/Install.sh
new file mode 100644
index 0000000000..1f8f418ca2
--- /dev/null
+++ b/src/USER-HMA/Install.sh
@@ -0,0 +1,31 @@
+# Install/Uninstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# enforce using portable C locale
+LC_ALL=C
+export LC_ALL
+
+# arg1 = file, arg2 = file it depends on
+
+action () {
+  if (test $mode = 0) then
+    rm -f ../$1
+  elif (! cmp -s $1 ../$1) then
+    if (test -z "$2" || test -e ../$2) then
+      cp $1 ..
+      if (test $mode = 2) then
+        echo "  updating src/$1"
+      fi
+    fi
+  elif (test -n "$2") then
+    if (test ! -e ../$2) then
+      rm -f ../$1
+    fi
+  fi
+}
+
+# package files without dependencies
+action compute_hma.h
+action compute_hma.cpp
diff --git a/src/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp
similarity index 100%
rename from src/compute_hma.cpp
rename to src/USER-HMA/compute_hma.cpp
diff --git a/src/compute_hma.h b/src/USER-HMA/compute_hma.h
similarity index 100%
rename from src/compute_hma.h
rename to src/USER-HMA/compute_hma.h

From d000c6883b205b92425a61e3a86b23116a1f3795 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Fri, 29 Mar 2019 15:41:15 -0400
Subject: [PATCH 049/760] Mention need to build HMA as USER pacakge

---
 doc/src/compute_hma.txt | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt
index f71ddc9e2e..c4ade07ad7 100644
--- a/doc/src/compute_hma.txt
+++ b/doc/src/compute_hma.txt
@@ -132,7 +132,13 @@ output"_Howto_output.html doc page for an overview of LAMMPS output options.
 The vector values calculated by this compute are "extensive".  The
 scalar value will be in energy "units"_units.html.
 
-[Restrictions:] Usage restricted to canonical (NVT) ensemble simulation only.
+[Restrictions:]
+
+This compute is distributed as the USER-HMA package.  It is only
+enabled if LAMMPS was built with that package.  See the "Build
+package"_Build_package.html doc page for more info.
+
+Usage restricted to canonical (NVT) ensemble simulation only.
 
 [Related commands:]
 

From 2fbf86a58d64a85d4d2b42d47c0cd03155d076c8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Apr 2019 20:50:26 -0400
Subject: [PATCH 050/760] add support for creating packages_*.h files in
 conventional make

---
 src/Make.sh    | 72 +++++++++++++++++++++++++++++++++++---------------
 src/Makefile   |  1 +
 src/Purge.list | 24 +++++++++++++++++
 3 files changed, 76 insertions(+), 21 deletions(-)

diff --git a/src/Make.sh b/src/Make.sh
index 83880780ec..49a673d8ee 100755
--- a/src/Make.sh
+++ b/src/Make.sh
@@ -55,6 +55,34 @@ style () {
   fi
 }
 
+packages () {
+  list=`grep -sl $1 */$2*.h`
+  if (test -e packages_$3.tmp) then
+    rm -f packages_$3.tmp
+  fi
+  for file in $list; do
+    dir="\"`dirname $file`\""
+    echo "#undef PACKAGE" >> packages_$3.tmp
+    echo "#define PACKAGE $dir" >> packages_$3.tmp
+    qfile="\"$file\""
+    echo "#include $qfile" >> packages_$3.tmp
+  done
+  if (test ! -e packages_$3.tmp) then
+    if (test ! -e packages_$3.h) then
+      touch packages_$3.h
+    elif (test "`cat packages_$3.h`" != "") then
+      rm -f packages_$3.h
+      touch packages_$3.h
+    fi
+  elif (test ! -e packages_$3.h) then
+    mv packages_$3.tmp packages_$3.h
+  elif (test "`diff --brief packages_$3.h packages_$3.tmp`" != "") then
+    mv packages_$3.tmp packages_$3.h
+  else
+    rm -f packages_$3.tmp
+  fi
+}
+
 # create individual style files
 # called by "make machine"
 # col 1 = string to search for
@@ -63,28 +91,30 @@ style () {
 # col 4 = file that includes the style file
 # col 5 = optional 2nd file that includes the style file
 
-if (test $1 = "style") then
+cmd=$1
 
-  style ANGLE_CLASS     angle_      angle      force
-  style ATOM_CLASS      atom_vec_   atom       atom      atom_vec_hybrid
-  style BODY_CLASS      body_       body       atom_vec_body
-  style BOND_CLASS      bond_       bond       force
-  style COMMAND_CLASS   ""          command    input
-  style COMPUTE_CLASS   compute_    compute    modify
-  style DIHEDRAL_CLASS  dihedral_   dihedral   force
-  style DUMP_CLASS      dump_       dump       output    write_dump
-  style FIX_CLASS       fix_        fix        modify
-  style IMPROPER_CLASS  improper_   improper   force
-  style INTEGRATE_CLASS ""          integrate  update
-  style KSPACE_CLASS    ""          kspace     force
-  style MINIMIZE_CLASS  min_        minimize   update
-  style NBIN_CLASS      nbin_       nbin       neighbor
-  style NPAIR_CLASS     npair_      npair      neighbor
-  style NSTENCIL_CLASS  nstencil_   nstencil   neighbor
-  style NTOPO_CLASS     ntopo_      ntopo      neighbor
-  style PAIR_CLASS      pair_       pair       force
-  style READER_CLASS    reader_     reader     read_dump
-  style REGION_CLASS    region_     region     domain
+if (test $cmd = "style") || (test $cmd = "packages") then
+
+  $cmd ANGLE_CLASS     angle_      angle      force
+  $cmd ATOM_CLASS      atom_vec_   atom       atom      atom_vec_hybrid
+  $cmd BODY_CLASS      body_       body       atom_vec_body
+  $cmd BOND_CLASS      bond_       bond       force
+  $cmd COMMAND_CLASS   ""          command    input
+  $cmd COMPUTE_CLASS   compute_    compute    modify
+  $cmd DIHEDRAL_CLASS  dihedral_   dihedral   force
+  $cmd DUMP_CLASS      dump_       dump       output    write_dump
+  $cmd FIX_CLASS       fix_        fix        modify
+  $cmd IMPROPER_CLASS  improper_   improper   force
+  $cmd INTEGRATE_CLASS ""          integrate  update
+  $cmd KSPACE_CLASS    ""          kspace     force
+  $cmd MINIMIZE_CLASS  min_        minimize   update
+  $cmd NBIN_CLASS      nbin_       nbin       neighbor
+  $cmd NPAIR_CLASS     npair_      npair      neighbor
+  $cmd NSTENCIL_CLASS  nstencil_   nstencil   neighbor
+  $cmd NTOPO_CLASS     ntopo_      ntopo      neighbor
+  $cmd PAIR_CLASS      pair_       pair       force
+  $cmd READER_CLASS    reader_     reader     read_dump
+  $cmd REGION_CLASS    region_     region     domain
 
 # edit Makefile.lib, for creating non-shared lib
 # called by "make makelib"
diff --git a/src/Makefile b/src/Makefile
index 3be4e3e78f..2e6ad9a89f 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -205,6 +205,7 @@ gitversion:
 	  -f MAKE/MACHINES/Makefile.$@ -o -f MAKE/MINE/Makefile.$@
 	@if [ ! -d $(objdir) ]; then mkdir $(objdir); fi
 	@$(SHELL) Make.sh style
+	@$(SHELL) Make.sh packages
 	@$(MAKE) $(MFLAGS) lmpinstalledpkgs.h gitversion
 	@echo 'Compiling LAMMPS for machine $@'
 	@if [ -f MAKE/MACHINES/Makefile.$@ ]; \
diff --git a/src/Purge.list b/src/Purge.list
index a02697d2bf..634c38c58d 100644
--- a/src/Purge.list
+++ b/src/Purge.list
@@ -22,6 +22,30 @@ style_nbin.h
 style_npair.h
 style_nstencil.h
 style_ntopo.h
+# auto-generated packages files
+packages_angle.h
+packages_atom.h
+packages_body.h
+packages_bond.h
+packages_command.h
+packages_compute.h
+packages_dihedral.h
+packages_dump.h
+packages_fix.h
+packages_improper.h
+packages_integrate.h
+packages_kspace.h
+packages_minimize.h
+packages_pair.h
+packages_reader.h
+packages_region.h
+packages_neigh_bin.h
+packages_neigh_pair.h
+packages_neigh_stencil.h
+packages_nbin.h
+packages_npair.h
+packages_nstencil.h
+packages_ntopo.h
 # other auto-generated files
 lmpinstalledpkgs.h
 lmpgitversion.h

From 916600104111cd0fa37623975a4ffde0db0d1a6c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Apr 2019 20:55:00 -0400
Subject: [PATCH 051/760] add code to allow reporting which styles are part of
 what package

---
 src/.gitignore |   1 +
 src/lammps.cpp | 172 ++++++++++++++++++++++++++++++++++++++++++++++++-
 src/lammps.h   |   4 ++
 src/utils.cpp  |  20 ++++++
 src/utils.h    |  10 +++
 5 files changed, 205 insertions(+), 2 deletions(-)

diff --git a/src/.gitignore b/src/.gitignore
index 27f4f8a64c..615c35ed11 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -5,6 +5,7 @@
 /lmp_*
 
 /style_*.h
+/packages_*.h
 /lmpinstalledpkgs.h
 /lmpgitversion.h
 
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 2b3f001b09..24012c0f18 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -14,6 +14,8 @@
 #include <mpi.h>
 #include <cstring>
 #include <cctype>
+#include <map>
+#include <string>
 #include "lammps.h"
 #include "style_angle.h"
 #include "style_atom.h"
@@ -54,10 +56,29 @@
 #include "lmpinstalledpkgs.h"
 #include "lmpgitversion.h"
 
-using namespace LAMMPS_NS;
-
 static void print_style(FILE *fp, const char *str, int &pos);
 
+struct LAMMPS_NS::package_styles_lists {
+  std::map<std::string,std::string> angle_styles;
+  std::map<std::string,std::string> atom_styles;
+  std::map<std::string,std::string> body_styles;
+  std::map<std::string,std::string> bond_styles;
+  std::map<std::string,std::string> command_styles;
+  std::map<std::string,std::string> compute_styles;
+  std::map<std::string,std::string> dihedral_styles;
+  std::map<std::string,std::string> dump_styles;
+  std::map<std::string,std::string> fix_styles;
+  std::map<std::string,std::string> improper_styles;
+  std::map<std::string,std::string> integrate_styles;
+  std::map<std::string,std::string> kspace_styles;
+  std::map<std::string,std::string> minimize_styles;
+  std::map<std::string,std::string> pair_styles;
+  std::map<std::string,std::string> reader_styles;
+  std::map<std::string,std::string> region_styles;
+};
+
+using namespace LAMMPS_NS;
+
 /* ----------------------------------------------------------------------
    start up LAMMPS
    allocate fundamental classes (memory, error, universe, input)
@@ -86,6 +107,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
 
   initclock = MPI_Wtime();
 
+  init_pkg_lists();
+  
   // check if -mpi is first arg
   // if so, then 2 apps were launched with one mpirun command
   //   this means passed communicator (e.g. MPI_COMM_WORLD) is bigger than LAMMPS
@@ -693,6 +716,8 @@ LAMMPS::~LAMMPS()
   delete universe;
   delete error;
   delete memory;
+
+  delete pkg_lists;
 }
 
 /* ----------------------------------------------------------------------
@@ -867,6 +892,149 @@ void LAMMPS::destroy()
   python = NULL;
 }
 
+/* ----------------------------------------------------------------------
+   initialize lists of styles in packages
+------------------------------------------------------------------------- */
+
+void LAMMPS::init_pkg_lists()
+{
+  pkg_lists = new package_styles_lists;
+#define PACKAGE "UNKNOWN"
+#define ANGLE_CLASS
+#define AngleStyle(key,Class)                   \
+  pkg_lists->angle_styles[#key] = PACKAGE;
+#include "packages_angle.h"
+#undef AngleStyle
+#undef ANGLE_CLASS
+#define ATOM_CLASS
+#define AtomStyle(key,Class)                    \
+  pkg_lists->atom_styles[#key] = PACKAGE;
+#include "packages_atom.h"
+#undef AtomStyle
+#undef ATOM_CLASS
+#define BODY_CLASS
+#define BodyStyle(key,Class)                    \
+  pkg_lists->body_styles[#key] = PACKAGE;
+#include "packages_body.h"
+#undef BodyStyle
+#undef BODY_CLASS
+#define BOND_CLASS
+#define BondStyle(key,Class)                    \
+  pkg_lists->bond_styles[#key] = PACKAGE;
+#include "packages_bond.h"
+#undef BondStyle
+#undef BOND_CLASS
+#define COMMAND_CLASS
+#define CommandStyle(key,Class)                 \
+  pkg_lists->command_styles[#key] = PACKAGE;
+#include "packages_command.h"
+#undef CommandStyle
+#undef COMMAND_CLASS
+#define COMPUTE_CLASS
+#define ComputeStyle(key,Class)                 \
+  pkg_lists->compute_styles[#key] = PACKAGE;
+#include "packages_compute.h"
+#undef ComputeStyle
+#undef COMPUTE_CLASS
+#define DIHEDRAL_CLASS
+#define DihedralStyle(key,Class)                \
+  pkg_lists->dihedral_styles[#key] = PACKAGE;
+#include "packages_dihedral.h"
+#undef DihedralStyle
+#undef DIHEDRAL_CLASS
+#define DUMP_CLASS
+#define DumpStyle(key,Class)                    \
+  pkg_lists->dump_styles[#key] = PACKAGE;
+#include "packages_dump.h"
+#undef DumpStyle
+#undef DUMP_CLASS
+#define FIX_CLASS
+#define FixStyle(key,Class)                     \
+  pkg_lists->fix_styles[#key] = PACKAGE;
+#include "packages_fix.h"
+#undef FixStyle
+#undef FIX_CLASS
+#define IMPROPER_CLASS
+#define ImproperStyle(key,Class)                \
+  pkg_lists->improper_styles[#key] = PACKAGE;
+#include "packages_improper.h"
+#undef ImproperStyle
+#undef IMPROPER_CLASS
+#define INTEGRATE_CLASS
+#define IntegrateStyle(key,Class)               \
+  pkg_lists->integrate_styles[#key] = PACKAGE;
+#include "packages_integrate.h"
+#undef IntegrateStyle
+#undef INTEGRATE_CLASS
+#define KSPACE_CLASS
+#define KSpaceStyle(key,Class)                  \
+  pkg_lists->kspace_styles[#key] = PACKAGE;
+#include "packages_kspace.h"
+#undef KSpaceStyle
+#undef KSPACE_CLASS
+#define MINIMIZE_CLASS
+#define MinimizeStyle(key,Class)                \
+  pkg_lists->minimize_styles[#key] = PACKAGE;
+#include "packages_minimize.h"
+#undef MinimizeStyle
+#undef MINIMIZE_CLASS
+#define PAIR_CLASS
+#define PairStyle(key,Class)                    \
+  pkg_lists->pair_styles[#key] = PACKAGE;
+#include "packages_pair.h"
+#undef PairStyle
+#undef PAIR_CLASS
+#define READER_CLASS
+#define ReaderStyle(key,Class)                  \
+  pkg_lists->reader_styles[#key] = PACKAGE;
+#include "packages_reader.h"
+#undef ReaderStyle
+#undef READER_CLASS
+#define REGION_CLASS
+#define RegionStyle(key,Class)                  \
+  pkg_lists->region_styles[#key] = PACKAGE;
+#include "packages_region.h"
+#undef RegionStyle
+#undef REGION_CLASS
+} 
+
+bool LAMMPS::is_installed_pkg(const char *pkg) 
+{
+  for (int i=0; installed_packages[i] != NULL; ++i)
+    if (strcmp(installed_packages[i],pkg) == 0) return true;
+
+  return false;
+}
+
+#define check_for_match(style,list,name)                                \
+  if (strcmp(list,#style) == 0) {                                       \
+    std::map<std::string,std::string> &styles(pkg_lists-> style ## _styles); \
+    if (styles.find(name) != styles.end()) {                            \
+      return styles[name].c_str();                                      \
+    }                                                                   \
+  }
+
+const char *LAMMPS::match_style(const char *style, const char *name)
+{
+  check_for_match(angle,style,name);
+  check_for_match(atom,style,name);
+  check_for_match(body,style,name);
+  check_for_match(bond,style,name);
+  check_for_match(command,style,name);
+  check_for_match(compute,style,name);
+  check_for_match(dump,style,name);
+  check_for_match(fix,style,name);
+  check_for_match(compute,style,name);
+  check_for_match(improper,style,name);
+  check_for_match(integrate,style,name);
+  check_for_match(kspace,style,name);
+  check_for_match(minimize,style,name);
+  check_for_match(pair,style,name);
+  check_for_match(reader,style,name);
+  check_for_match(region,style,name);
+  return NULL;
+}
+
 /* ----------------------------------------------------------------------
    help message for command line options and styles present in executable
 ------------------------------------------------------------------------- */
diff --git a/src/lammps.h b/src/lammps.h
index 2e052e5ed2..e02d0c764a 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -63,7 +63,9 @@ class LAMMPS {
 
   class CiteMe *citeme;          // citation info
 
+  const char *match_style(const char *style, const char *name);
   static const char * installed_packages[];
+  static bool is_installed_pkg(const char *pkg);
 
   static const bool has_git_info;
   static const char git_commit[];
@@ -79,6 +81,8 @@ class LAMMPS {
   void print_config(FILE *);    // print compile time settings
 
  private:
+  struct package_styles_lists *pkg_lists;
+  void init_pkg_lists();
   void help();
   LAMMPS() {};                   // prohibit using the default constructor
   LAMMPS(const LAMMPS &) {};     // prohibit using the copy constructor
diff --git a/src/utils.cpp b/src/utils.cpp
index c3c173a73f..42140db0ba 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -11,8 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "utils.h"
+#include "lammps.h"
 #include "error.h"
 
 /*! \file utils.cpp */
@@ -123,6 +125,24 @@ void utils::sfgets(const char *srcname, int srcline, char *s, int size,
 
 /* ------------------------------------------------------------------ */
 
+std::string utils::check_packages_for_style(std::string style,
+                                            std::string name, LAMMPS *lmp)
+{
+  std::string errmsg = "Unrecognized " + style + " style " + name;
+  const char *pkg = lmp->match_style(style.c_str(),name.c_str());
+
+  if (pkg) {
+    errmsg += " is part of the " + std::string(pkg) + " package";
+    if (lmp->is_installed_pkg(pkg))
+      errmsg += ", but seems to be missing because of a dependency";
+    else
+      errmsg += " which is not enabled in this LAMMPS binary.";
+  }
+  return errmsg;
+}
+
+/* ------------------------------------------------------------------ */
+
 extern "C" {
   /* Typedef'd pointer to get abstract datatype. */
   typedef struct regex_t *re_t;
diff --git a/src/utils.h b/src/utils.h
index 2596fcd774..7dfba8ead0 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -23,6 +23,7 @@ namespace LAMMPS_NS {
 
   // forward declarations
   class Error;
+  class LAMMPS;
 
   namespace utils {
 
@@ -66,6 +67,15 @@ namespace LAMMPS_NS {
      */
     void sfgets(const char *srcname, int srcline, char *s, int size,
                 FILE *fp, const char *filename, Error *error);
+
+    /** \brief Report if a requested style is in a package or may have a typo
+     *
+     *  \param style type of style that is to be checked for
+     *  \param name  name of style that was not found
+     *  \param lmp   pointer to top-level LAMMPS class instance
+     *  \return string usable for error messages
+     */
+    std::string check_packages_for_style(std::string style, std::string name, LAMMPS *lmp);
   }
 }
 

From d640c712f8df0b8718e894b4f141ae8122ff63ea Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Apr 2019 20:55:39 -0400
Subject: [PATCH 052/760] apply new utility function to most places creating
 new styles

---
 src/atom.cpp          |  3 ++-
 src/atom_vec_body.cpp |  3 ++-
 src/domain.cpp        |  8 +++++---
 src/force.cpp         | 24 ++++++------------------
 src/modify.cpp        | 14 ++++----------
 src/output.cpp        |  4 ++--
 src/read_dump.cpp     |  3 ++-
 src/utils.cpp         |  2 +-
 src/write_dump.cpp    |  3 ++-
 9 files changed, 26 insertions(+), 38 deletions(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index 34ea253751..dfea9348c9 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -39,6 +39,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 #ifdef LMP_USER_INTEL
 #include "neigh_request.h"
@@ -509,7 +510,7 @@ AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag)
     return avec_creator(lmp);
   }
 
-  error->all(FLERR,"Unknown atom style");
+  error->all(FLERR,utils::check_packages_for_style("atom",style,lmp).c_str());
   return NULL;
 }
 
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index 893a4c7dc4..d5f286c077 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -25,6 +25,7 @@
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -96,7 +97,7 @@ void AtomVecBody::process_args(int narg, char **arg)
 #undef BodyStyle
 #undef BODY_CLASS
 
-  else error->all(FLERR,"Unknown body style");
+  else error->all(FLERR,utils::check_packages_for_style("body",arg[0],lmp).c_str());
 
   bptr->avec = this;
   icp = bptr->icp;
diff --git a/src/domain.cpp b/src/domain.cpp
index 86c4eb2c02..8c3ec97946 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -40,6 +40,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -1714,6 +1715,9 @@ void Domain::add_region(int narg, char **arg)
     return;
   }
 
+  if (strcmp(arg[1],"none") == 0)
+    error->all(FLERR,"Unrecognized region style 'none'");
+
   if (find_region(arg[0]) >= 0) error->all(FLERR,"Reuse of region ID");
 
   // extend Region list if necessary
@@ -1752,12 +1756,10 @@ void Domain::add_region(int narg, char **arg)
     }
   }
 
-  if (strcmp(arg[1],"none") == 0) error->all(FLERR,"Unknown region style");
   if (region_map->find(arg[1]) != region_map->end()) {
     RegionCreator region_creator = (*region_map)[arg[1]];
     regions[nregion] = region_creator(lmp, narg, arg);
-  }
-  else error->all(FLERR,"Unknown region style");
+  } else error->all(FLERR,utils::check_packages_for_style("region",arg[1],lmp).c_str());
 
   // initialize any region variables via init()
   // in case region is used between runs, e.g. to print a variable
diff --git a/src/force.cpp b/src/force.cpp
index 7ff5096ee4..2691cb3fd8 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -258,9 +258,7 @@ Pair *Force::new_pair(const char *style, int trysuffix, int &sflag)
     return pair_creator(lmp);
   }
 
-  char str[128];
-  sprintf(str,"Unknown pair style %s",style);
-  error->all(FLERR,str);
+  error->all(FLERR,utils::check_packages_for_style("pair",style,lmp).c_str());
 
   return NULL;
 }
@@ -373,9 +371,7 @@ Bond *Force::new_bond(const char *style, int trysuffix, int &sflag)
     return bond_creator(lmp);
   }
 
-  char str[128];
-  sprintf(str,"Unknown bond style %s",style);
-  error->all(FLERR,str);
+  error->all(FLERR,utils::check_packages_for_style("bond",style,lmp).c_str());
 
   return NULL;
 }
@@ -454,9 +450,7 @@ Angle *Force::new_angle(const char *style, int trysuffix, int &sflag)
     return angle_creator(lmp);
   }
 
-  char str[128];
-  sprintf(str,"Unknown angle style %s",style);
-  error->all(FLERR,str);
+  error->all(FLERR,utils::check_packages_for_style("angle",style,lmp).c_str());
 
   return NULL;
 }
@@ -536,9 +530,7 @@ Dihedral *Force::new_dihedral(const char *style, int trysuffix, int &sflag)
     return dihedral_creator(lmp);
   }
 
-  char str[128];
-  sprintf(str,"Unknown dihedral style %s",style);
-  error->all(FLERR,str);
+  error->all(FLERR,utils::check_packages_for_style("dihedral",style,lmp).c_str());
 
   return NULL;
 }
@@ -617,9 +609,7 @@ Improper *Force::new_improper(const char *style, int trysuffix, int &sflag)
     return improper_creator(lmp);
   }
 
-  char str[128];
-  sprintf(str,"Unknown improper style %s",style);
-  error->all(FLERR,str);
+  error->all(FLERR,utils::check_packages_for_style("improper",style,lmp).c_str());
 
   return NULL;
 }
@@ -702,9 +692,7 @@ KSpace *Force::new_kspace(const char *style, int trysuffix, int &sflag)
     return kspace_creator(lmp);
   }
 
-  char str[128];
-  sprintf(str,"Unknown kspace style %s",style);
-  error->all(FLERR,str);
+  error->all(FLERR,utils::check_packages_for_style("kspace",style,lmp).c_str());
 
   return NULL;
 }
diff --git a/src/modify.cpp b/src/modify.cpp
index 7f43f035d2..69cdb424b2 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -893,11 +893,8 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
     fix[ifix] = fix_creator(lmp,narg,arg);
   }
 
-  if (fix[ifix] == NULL) {
-    char str[128];
-    snprintf(str,128,"Unknown fix style %s",arg[2]);
-    error->all(FLERR,str);
-  }
+  if (fix[ifix] == NULL)
+    error->all(FLERR,utils::check_packages_for_style("fix",arg[2],lmp).c_str());
 
   // check if Fix is in restart_global list
   // if yes, pass state info to the Fix so it can reset itself
@@ -1195,11 +1192,8 @@ void Modify::add_compute(int narg, char **arg, int trysuffix)
     compute[ncompute] = compute_creator(lmp,narg,arg);
   }
 
-  if (compute[ncompute] == NULL) {
-    char str[128];
-    snprintf(str,128,"Unknown compute style %s",arg[2]);
-    error->all(FLERR,str);
-  }
+  if (compute[ncompute] == NULL)
+    error->all(FLERR,utils::check_packages_for_style("compute",arg[2],lmp).c_str());
 
   ncompute++;
 }
diff --git a/src/output.cpp b/src/output.cpp
index 884647f478..2dcf18e7eb 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -32,6 +32,7 @@
 #include "write_restart.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -585,8 +586,7 @@ void Output::add_dump(int narg, char **arg)
   if (dump_map->find(arg[2]) != dump_map->end()) {
     DumpCreator dump_creator = (*dump_map)[arg[2]];
     dump[ndump] = dump_creator(lmp, narg, arg);
-  }
-  else error->all(FLERR,"Unknown dump style");
+  } else error->all(FLERR,utils::check_packages_for_style("dump",arg[2],lmp).c_str());
 
   every_dump[ndump] = force->inumeric(FLERR,arg[3]);
   if (every_dump[ndump] <= 0) error->all(FLERR,"Illegal dump command");
diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 7a05f4b1b5..395f4c8edd 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -40,6 +40,7 @@
 #include "variable.h"
 #include "error.h"
 #include "memory.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -266,7 +267,7 @@ void ReadDump::setup_reader(int narg, char **arg)
 
   // unrecognized style
 
-  else error->all(FLERR,"Unknown dump reader style");
+  else error->all(FLERR,utils::check_packages_for_style("reader",readerstyle,lmp).c_str());
 
   // pass any arguments to readers
 
diff --git a/src/utils.cpp b/src/utils.cpp
index 42140db0ba..8468b22d8c 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -128,7 +128,7 @@ void utils::sfgets(const char *srcname, int srcline, char *s, int size,
 std::string utils::check_packages_for_style(std::string style,
                                             std::string name, LAMMPS *lmp)
 {
-  std::string errmsg = "Unrecognized " + style + " style " + name;
+  std::string errmsg = "Unrecognized " + style + " style '" + name + "'";
   const char *pkg = lmp->match_style(style.c_str(),name.c_str());
 
   if (pkg) {
diff --git a/src/write_dump.cpp b/src/write_dump.cpp
index 6c7375012e..072680a8a5 100644
--- a/src/write_dump.cpp
+++ b/src/write_dump.cpp
@@ -26,6 +26,7 @@
 #include "input.h"
 #include "update.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -64,7 +65,7 @@ void WriteDump::command(int narg, char **arg)
 #include "style_dump.h"
 #undef DUMP_CLASS
 
-  else error->all(FLERR,"Unknown dump style");
+  else error->all(FLERR,utils::check_packages_for_style("dump",arg[1],lmp).c_str());
 
   if (modindex < narg) dump->modify_params(narg-modindex-1,&arg[modindex+1]);
 

From 6ee002d6cf8fe2687ccac2bea05846360273f3ef Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Apr 2019 22:32:31 -0400
Subject: [PATCH 053/760] add cmake support for enhanced missing style error
 reports

---
 cmake/CMakeLists.txt                 | 36 ++++++------
 cmake/Modules/StyleHeaderUtils.cmake | 85 ++++++++++++++++++++++++++++
 2 files changed, 103 insertions(+), 18 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index b9a93a110e..b2a99a2306 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -87,6 +87,7 @@ string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
 # this is fast, so check for it all the time
 message(STATUS "Running check for auto-generated files from make-based build system")
 file(GLOB SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/style_*.h)
+file(GLOB SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/packages_*.h)
 list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h ${LAMMPS_SOURCE_DIR}/lmpgitversion.h)
 foreach(_SRC ${SRC_AUTOGEN_FILES})
   get_filename_component(FILENAME "${_SRC}" NAME)
@@ -172,21 +173,17 @@ set(LAMMPS_LINK_LIBS)
 set(LAMMPS_DEPS)
 set(LAMMPS_API_DEFINES)
 
-set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR
-  KSPACE MANYBODY MC MESSAGE MISC MOLECULE PERI REPLICA RIGID SHOCK
-  SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD
-  USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION
-  USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD
-  USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF
-  USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC USER-SCAFACOS
-  USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK
-  USER-QUIP USER-QMMM USER-YAFF USER-ADIOS)
+set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
+  GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ
+  REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
+  USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS
+  USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB
+  USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
+  USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC
+  USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF
+  USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS)
 set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)
-set(OTHER_PACKAGES CORESHELL QEQ)
-foreach(PKG ${DEFAULT_PACKAGES})
-  option(PKG_${PKG} "Build ${PKG} Package" OFF)
-endforeach()
-foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
+foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})
   option(PKG_${PKG} "Build ${PKG} Package" OFF)
 endforeach()
 
@@ -213,7 +210,6 @@ if(PKG_USER-ADIOS)
   list(APPEND LAMMPS_LINK_LIBS adios2::adios2)
 endif()
 
-
 # do MPI detection after language activation, if MPI for these language is required
 find_package(MPI QUIET)
 option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
@@ -233,7 +229,6 @@ else()
   list(APPEND LAMMPS_LINK_LIBS mpi_stubs)
 endif()
 
-
 set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
 set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall)
 set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
@@ -844,6 +839,8 @@ foreach(PKG ${DEFAULT_PACKAGES})
     list(APPEND LIB_SOURCES ${${PKG}_SOURCES})
     include_directories(${${PKG}_SOURCES_DIR})
   endif()
+
+  RegisterPackages(${${PKG}_SOURCES_DIR})
 endforeach()
 
 # packages that need defines set
@@ -862,6 +859,8 @@ foreach(PKG ${ACCEL_PACKAGES})
 
   # check for package files in src directory due to old make system
   DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})
+
+  RegisterPackages(${${PKG}_SOURCES_DIR})
 endforeach()
 
 ##############################################
@@ -1370,6 +1369,7 @@ endif()
 set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles)
 
 GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR})
+GeneratePackagesHeaders(${LAMMPS_STYLE_HEADERS_DIR})
 
 include_directories(${LAMMPS_STYLE_HEADERS_DIR})
 
@@ -1378,7 +1378,7 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR})
 ######################################
 set(temp "#ifndef LMP_INSTALLED_PKGS_H\n#define LMP_INSTALLED_PKGS_H\n")
 set(temp "${temp}const char * LAMMPS_NS::LAMMPS::installed_packages[] =  {\n")
-set(temp_PKG_LIST ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
+set(temp_PKG_LIST ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})
 list(SORT temp_PKG_LIST)
 foreach(PKG ${temp_PKG_LIST})
     if(PKG_${PKG})
@@ -1598,7 +1598,7 @@ endif()
 ###############################################################################
 # Print package summary
 ###############################################################################
-foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
+foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})
   if(PKG_${PKG})
     message(STATUS "Building package: ${PKG}")
   endif()
diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake
index ebaa5dae8e..04883d0292 100644
--- a/cmake/Modules/StyleHeaderUtils.cmake
+++ b/cmake/Modules/StyleHeaderUtils.cmake
@@ -181,3 +181,88 @@ function(DetectBuildSystemConflict lammps_src_dir)
     endforeach()
   endif()
 endfunction(DetectBuildSystemConflict)
+
+
+function(FindPackagesHeaders path style_class file_pattern headers)
+    file(GLOB files "${path}/${file_pattern}*.h")
+    get_property(plist GLOBAL PROPERTY ${headers})
+
+    foreach(file_name ${files})
+        file(STRINGS ${file_name} is_style LIMIT_COUNT 1 REGEX ${style_class})
+        if(is_style)
+            list(APPEND plist ${file_name})
+        endif()
+    endforeach()
+    set_property(GLOBAL PROPERTY ${headers} "${plist}")
+endfunction(FindPackagesHeaders)
+
+function(RegisterPackages search_path)
+    FindPackagesHeaders(${search_path} ANGLE_CLASS     angle_     PKGANGLE     ) # angle     ) # force
+    FindPackagesHeaders(${search_path} ATOM_CLASS      atom_vec_  PKGATOM_VEC  ) # atom      ) # atom      atom_vec_hybrid
+    FindPackagesHeaders(${search_path} BODY_CLASS      body_      PKGBODY      ) # body      ) # atom_vec_body
+    FindPackagesHeaders(${search_path} BOND_CLASS      bond_      PKGBOND      ) # bond      ) # force
+    FindPackagesHeaders(${search_path} COMMAND_CLASS   "[^.]"     PKGCOMMAND   ) # command   ) # input
+    FindPackagesHeaders(${search_path} COMPUTE_CLASS   compute_   PKGCOMPUTE   ) # compute   ) # modify
+    FindPackagesHeaders(${search_path} DIHEDRAL_CLASS  dihedral_  PKGDIHEDRAL  ) # dihedral  ) # force
+    FindPackagesHeaders(${search_path} DUMP_CLASS      dump_      PKGDUMP      ) # dump      ) # output    write_dump
+    FindPackagesHeaders(${search_path} FIX_CLASS       fix_       PKGFIX       ) # fix       ) # modify
+    FindPackagesHeaders(${search_path} IMPROPER_CLASS  improper_  PKGIMPROPER  ) # improper  ) # force
+    FindPackagesHeaders(${search_path} INTEGRATE_CLASS "[^.]"     PKGINTEGRATE ) # integrate ) # update
+    FindPackagesHeaders(${search_path} KSPACE_CLASS    "[^.]"     PKGKSPACE    ) # kspace    ) # force
+    FindPackagesHeaders(${search_path} MINIMIZE_CLASS  min_       PKGMINIMIZE  ) # minimize  ) # update
+    FindPackagesHeaders(${search_path} NBIN_CLASS      nbin_      PKGNBIN      ) # nbin      ) # neighbor
+    FindPackagesHeaders(${search_path} NPAIR_CLASS     npair_     PKGNPAIR     ) # npair     ) # neighbor
+    FindPackagesHeaders(${search_path} NSTENCIL_CLASS  nstencil_  PKGNSTENCIL  ) # nstencil  ) # neighbor
+    FindPackagesHeaders(${search_path} NTOPO_CLASS     ntopo_     PKGNTOPO     ) # ntopo     ) # neighbor
+    FindPackagesHeaders(${search_path} PAIR_CLASS      pair_      PKGPAIR      ) # pair      ) # force
+    FindPackagesHeaders(${search_path} READER_CLASS    reader_    PKGREADER    ) # reader    ) # read_dump
+    FindPackagesHeaders(${search_path} REGION_CLASS    region_    PKGREGION    ) # region    ) # domain
+endfunction(RegisterPackages)
+
+function(CreatePackagesHeader path filename)
+  set(temp "")
+  if(ARGC GREATER 2)
+    list(REMOVE_AT ARGV 0 1)
+    foreach(FNAME ${ARGV})
+      set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS "${FNAME}")
+      get_filename_component(DNAME ${FNAME} DIRECTORY)
+      get_filename_component(DNAME ${DNAME} NAME)
+      get_filename_component(FNAME ${FNAME} NAME)
+      set(temp "${temp}#undef PACKAGE\n#define PACKAGE \"${DNAME}\"\n")
+      set(temp "${temp}#include \"${DNAME}/${FNAME}\"\n")
+    endforeach()
+  endif()
+  message(STATUS "Generating ${filename}...")
+  file(WRITE "${path}/${filename}.tmp" "${temp}" )
+  execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${path}/${filename}.tmp" "${path}/${filename}")
+  set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS "${path}/${filename}")
+endfunction(CreatePackagesHeader)
+
+function(GeneratePackagesHeader path property style)
+  get_property(files GLOBAL PROPERTY ${property})
+  CreatePackagesHeader("${path}" "packages_${style}.h" ${files})
+endfunction(GeneratePackagesHeader)
+
+function(GeneratePackagesHeaders output_path)
+    GeneratePackagesHeader(${output_path} PKGANGLE      angle     ) # force
+    GeneratePackagesHeader(${output_path} PKGATOM_VEC   atom      ) # atom      atom_vec_hybrid
+    GeneratePackagesHeader(${output_path} PKGBODY       body      ) # atom_vec_body
+    GeneratePackagesHeader(${output_path} PKGBOND       bond      ) # force
+    GeneratePackagesHeader(${output_path} PKGCOMMAND    command   ) # input
+    GeneratePackagesHeader(${output_path} PKGCOMPUTE    compute   ) # modify
+    GeneratePackagesHeader(${output_path} PKGDIHEDRAL   dihedral  ) # force
+    GeneratePackagesHeader(${output_path} PKGDUMP       dump      ) # output    write_dump
+    GeneratePackagesHeader(${output_path} PKGFIX        fix       ) # modify
+    GeneratePackagesHeader(${output_path} PKGIMPROPER   improper  ) # force
+    GeneratePackagesHeader(${output_path} PKGINTEGRATE  integrate ) # update
+    GeneratePackagesHeader(${output_path} PKGKSPACE     kspace    ) # force
+    GeneratePackagesHeader(${output_path} PKGMINIMIZE   minimize  ) # update
+    GeneratePackagesHeader(${output_path} PKGNBIN       nbin      ) # neighbor
+    GeneratePackagesHeader(${output_path} PKGNPAIR      npair     ) # neighbor
+    GeneratePackagesHeader(${output_path} PKGNSTENCIL   nstencil  ) # neighbor
+    GeneratePackagesHeader(${output_path} PKGNTOPO      ntopo     ) # neighbor
+    GeneratePackagesHeader(${output_path} PKGPAIR       pair      ) # force
+    GeneratePackagesHeader(${output_path} PKGREADER     reader    ) # read_dump
+    GeneratePackagesHeader(${output_path} PKGREGION     region    ) # domain
+endfunction(GeneratePackagesHeaders)
+

From dc40886d23ff7b3abe3ac1ed73f1805d660e9ef5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Apr 2019 06:40:39 -0400
Subject: [PATCH 054/760] improve comments and formatting

---
 cmake/CMakeLists.txt | 5 +----
 1 file changed, 1 insertion(+), 4 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index b2a99a2306..57978bb020 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -200,7 +200,6 @@ endif()
 
 include_directories(${LAMMPS_SOURCE_DIR})
 
-
 if(PKG_USER-ADIOS)
   # The search for ADIOS2 must come before MPI because
   # it includes its own MPI search with the latest FindMPI.cmake
@@ -436,7 +435,6 @@ else()
   set(CUDA_REQUEST_PIC)
 endif()
 
-
 if(PKG_VORONOI)
   option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" OFF)
   if(DOWNLOAD_VORO)
@@ -909,7 +907,6 @@ if(PKG_USER-H5MD)
   include_directories(${HDF5_INCLUDE_DIRS})
 endif()
 
-
 ######################################################################
 # packages which selectively include variants based on enabled styles
 # e.g. accelerator packages
@@ -1365,6 +1362,7 @@ endif()
 ######################################################
 # Generate style headers based on global list of
 # styles registered during package selection
+# Generate packages headers from all packages
 ######################################################
 set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles)
 
@@ -1448,7 +1446,6 @@ if(BUILD_EXE)
   endif()
 endif()
 
-
 ###############################################################################
 # Build documentation
 ###############################################################################

From f2113ab04a9df11c71f0d5d7f306e8db15b50e0c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Apr 2019 07:16:22 -0400
Subject: [PATCH 055/760] update manual and headers for updated error message

---
 doc/src/Errors_messages.txt | 33 +++++++++++++++++++--------------
 src/atom.h                  |  2 +-
 src/atom_vec_body.h         |  2 +-
 src/domain.h                |  2 +-
 src/force.h                 | 27 ++++++++++++++-------------
 src/modify.h                |  8 ++++----
 src/output.h                |  2 +-
 src/read_dump.h             |  2 +-
 src/write_dump.h            |  2 +-
 9 files changed, 43 insertions(+), 37 deletions(-)

diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index fb5003e602..4504cbeb11 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -7448,6 +7448,11 @@ The Atoms section of a data file must come before a Triangles section. :dd
 The Atoms section of a data file must come before a Velocities
 section. :dd
 
+{Must re-specify non-restarted pair style (xxx) after read_restart} :dt
+
+For pair styles, that do not store their settings in a restart file,
+it must be defined with a new 'pair_style' command after read_restart. :dd
+
 {Must set both respa inner and outer} :dt
 
 Cannot use just the inner or outer option with respa without using the
@@ -10049,19 +10054,19 @@ create_box command. :dd
 A universe or uloop style variable must specify a number of values >= to the
 number of processor partitions. :dd
 
-{Unknown angle style} :dt
+{Unrecognized angle style} :dt
 
 The choice of angle style is unknown. :dd
 
-{Unknown atom style} :dt
+{Unrecognized atom style} :dt
 
 The choice of atom style is unknown. :dd
 
-{Unknown body style} :dt
+{Unrecognized body style} :dt
 
 The choice of body style is unknown. :dd
 
-{Unknown bond style} :dt
+{Unrecognized bond style} :dt
 
 The choice of bond style is unknown. :dd
 
@@ -10077,23 +10082,23 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
-{Unknown command: %s} :dt
+{Unrecognized command: %s} :dt
 
 The command is not known to LAMMPS.  Check the input script. :dd
 
-{Unknown compute style} :dt
+{Unrecognized compute style} :dt
 
 The choice of compute style is unknown. :dd
 
-{Unknown dihedral style} :dt
+{Unrecognized dihedral style} :dt
 
 The choice of dihedral style is unknown. :dd
 
-{Unknown dump reader style} :dt
+{Unrecognized dump reader style} :dt
 
 The choice of dump reader style via the format keyword is unknown. :dd
 
-{Unknown dump style} :dt
+{Unrecognized dump style} :dt
 
 The choice of dump style is unknown. :dd
 
@@ -10101,7 +10106,7 @@ The choice of dump style is unknown. :dd
 
 Self-explanatory. :dd
 
-{Unknown fix style} :dt
+{Unrecognized fix style} :dt
 
 The choice of fix style is unknown. :dd
 
@@ -10109,7 +10114,7 @@ The choice of fix style is unknown. :dd
 
 A section of the data file cannot be read by LAMMPS. :dd
 
-{Unknown improper style} :dt
+{Unrecognized improper style} :dt
 
 The choice of improper style is unknown. :dd
 
@@ -10117,7 +10122,7 @@ The choice of improper style is unknown. :dd
 
 One or more specified keywords are not recognized. :dd
 
-{Unknown kspace style} :dt
+{Unrecognized kspace style} :dt
 
 The choice of kspace style is unknown. :dd
 
@@ -10133,7 +10138,7 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
-{Unknown pair style} :dt
+{Unrecognized pair style} :dt
 
 The choice of pair style is unknown. :dd
 
@@ -10141,7 +10146,7 @@ The choice of pair style is unknown. :dd
 
 The choice of sub-style is unknown. :dd
 
-{Unknown region style} :dt
+{Unrecognized region style} :dt
 
 The choice of region style is unknown. :dd
 
diff --git a/src/atom.h b/src/atom.h
index b2a657cf1a..ff7bd0c538 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -361,7 +361,7 @@ E: Atom IDs must be used for molecular systems
 
 Atom IDs are used to identify and find partner atoms in bonds.
 
-E: Unknown atom style
+E: Unrecognized atom style
 
 The choice of atom style is unknown.
 
diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
index 7cc052b6c5..4d02c4b3e0 100644
--- a/src/atom_vec_body.h
+++ b/src/atom_vec_body.h
@@ -130,7 +130,7 @@ E: Invalid atom_style body command
 
 No body style argument was provided.
 
-E: Unknown body style
+E: Unrecognized body style
 
 The choice of body style is unknown.
 
diff --git a/src/domain.h b/src/domain.h
index 9ebdd6ae94..e131d07a1b 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -269,7 +269,7 @@ E: Reuse of region ID
 
 A region ID cannot be used twice.
 
-E: Unknown region style
+E: Unrecognized region style
 
 The choice of region style is unknown.
 
diff --git a/src/force.h b/src/force.h
index e4bb0f990e..2b4298d049 100644
--- a/src/force.h
+++ b/src/force.h
@@ -159,35 +159,36 @@ class Force : protected Pointers {
 
 E: Must re-specify non-restarted pair style (%s) after read_restart
 
-UNDOCUMENTED
+For pair styles, that do not store their settings in a restart file,
+it must be defined with a new 'pair_style' command after read_restart.
 
-E: Unknown pair style %s
+E: Unrecognized pair style %s
 
-UNDOCUMENTED
+The choice of pair style is unknown.
 
-E: Unknown bond style %s
+E: Unrecognized bond style %s
 
-UNDOCUMENTED
+The choice of bond style is unknown.
 
-E: Unknown angle style %s
+E: Unrecognized angle style %s
 
-UNDOCUMENTED
+The choice of angle style is unknown.
 
-E: Unknown dihedral style %s
+E: Unrecognized dihedral style %s
 
-UNDOCUMENTED
+The choice of dihedral style is unknown.
 
-E: Unknown improper style %s
+E: Unrecognized improper style %s
 
-UNDOCUMENTED
+The choice of improper style is unknown.
 
 E: Cannot yet use KSpace solver with grid with comm style tiled
 
 This is current restriction in LAMMPS.
 
-E: Unknown kspace style %s
+E: Unrecognized kspace style %s
 
-UNDOCUMENTED
+The choice of kspace style is unknown.
 
 E: Illegal ... command
 
diff --git a/src/modify.h b/src/modify.h
index eca4e07859..537ff81543 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -224,9 +224,9 @@ The ID and style of a fix match for a fix you are changing with a fix
 command, but the new group you are specifying does not match the old
 group.
 
-E: Unknown fix style %s
+E: Unrecognized fix style %s
 
-UNDOCUMENTED
+The choice of fix style is unknown.
 
 E: Could not find fix_modify ID
 
@@ -240,9 +240,9 @@ E: Reuse of compute ID
 
 A compute ID cannot be used twice.
 
-E: Unknown compute style %s
+E: Unrecognized compute style %s
 
-UNDOCUMENTED
+The choice of compute style is unknown.
 
 E: Could not find compute_modify ID
 
diff --git a/src/output.h b/src/output.h
index 5354759343..1bf4128ee0 100644
--- a/src/output.h
+++ b/src/output.h
@@ -152,7 +152,7 @@ E: Invalid dump frequency
 
 Dump frequency must be 1 or greater.
 
-E: Unknown dump style
+E: Unrecognized dump style
 
 The choice of dump style is unknown.
 
diff --git a/src/read_dump.h b/src/read_dump.h
index de174c3df6..3ee13f779c 100644
--- a/src/read_dump.h
+++ b/src/read_dump.h
@@ -134,7 +134,7 @@ E: Dump file does not contain requested snapshot
 
 Self-explanatory.
 
-E: Unknown dump reader style
+E: Unrecognized dump reader style
 
 The choice of dump reader style via the format keyword is unknown.
 
diff --git a/src/write_dump.h b/src/write_dump.h
index 18fff6345b..db39a75d4b 100644
--- a/src/write_dump.h
+++ b/src/write_dump.h
@@ -43,7 +43,7 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Unknown dump style
+E: Unrecognized dump style
 
 The choice of dump style is unknown.
 

From 69c1a7954a3b7219eab47d9662123b1183c83e71 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Apr 2019 17:14:59 -0400
Subject: [PATCH 056/760] correct test for leftovers from conventional builds

---
 cmake/CMakeLists.txt | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 57978bb020..fada17d168 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -87,8 +87,8 @@ string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
 # this is fast, so check for it all the time
 message(STATUS "Running check for auto-generated files from make-based build system")
 file(GLOB SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/style_*.h)
-file(GLOB SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/packages_*.h)
-list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h ${LAMMPS_SOURCE_DIR}/lmpgitversion.h)
+file(GLOB SRC_AUTOGEN_PACKAGES ${LAMMPS_SOURCE_DIR}/packages_*.h)
+list(APPEND SRC_AUTOGEN_FILES ${SRC_AUTOGEN_PACKAGES} ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h ${LAMMPS_SOURCE_DIR}/lmpgitversion.h)
 foreach(_SRC ${SRC_AUTOGEN_FILES})
   get_filename_component(FILENAME "${_SRC}" NAME)
   if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME})

From 149a57f3aea05bc2f7473e3c07157606b75bd642 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 8 Apr 2019 15:21:42 -0600
Subject: [PATCH 057/760] Add threshold for using Kokkos teams

---
 src/KOKKOS/pair_kokkos.h | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index df33b5cafc..5d724e6f73 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -866,6 +866,11 @@ int GetTeamSize(FunctorStyle& functor, int team_size, int vector_length) {
 template<class PairStyle, unsigned NEIGHFLAG, class Specialisation>
 EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename Kokkos::Impl::enable_if<(NEIGHFLAG&PairStyle::EnabledNeighFlags) != 0, NeighListKokkos<typename PairStyle::device_type>*>::type list) {
   EV_FLOAT ev;
+
+  if (!fpair->lmp->kokkos->team_flag_set)
+    if (list->inum <= 16384)
+      fpair->lmp->kokkos->team_flag = 1;
+
   if (fpair->lmp->kokkos->team_flag) {
     int vector_length = 8;
     int atoms_per_team = 32;

From b8d3c9e01b50e5f26213e4076e18ab3eb393dd04 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 8 Apr 2019 16:02:18 -0600
Subject: [PATCH 058/760] Rename team option to neigh/thread

---
 src/KOKKOS/kokkos.cpp    | 16 ++++++++--------
 src/KOKKOS/kokkos.h      |  8 ++++----
 src/KOKKOS/pair_kokkos.h |  6 +++---
 3 files changed, 15 insertions(+), 15 deletions(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 5611fcb74b..60d04941dc 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -184,8 +184,8 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   binsize = 0.0;
   gpu_direct_flag = 1;
-  team_flag = 0;
-  team_flag_set = 0;
+  neigh_thread = 0;
+  neigh_thread_set = 0;
   neighflag_qeq_set = 0;
   if (ngpu > 0) {
     neighflag = FULL;
@@ -319,12 +319,12 @@ void KokkosLMP::accelerator(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"on") == 0) gpu_direct_flag = 1;
       else error->all(FLERR,"Illegal package kokkos command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"team") == 0) {
+    } else if (strcmp(arg[iarg],"neigh/thread") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
-      if (strcmp(arg[iarg+1],"off") == 0) team_flag = 0;
-      else if (strcmp(arg[iarg+1],"on") == 0) team_flag = 1;
+      if (strcmp(arg[iarg+1],"off") == 0) neigh_thread = 0;
+      else if (strcmp(arg[iarg+1],"on") == 0) neigh_thread = 1;
       else error->all(FLERR,"Illegal package kokkos command");
-      team_flag_set = 1;
+      neigh_thread_set = 1;
       iarg += 2;
     } else error->all(FLERR,"Illegal package kokkos command");
   }
@@ -345,8 +345,8 @@ void KokkosLMP::accelerator(int narg, char **arg)
 
   force->newton = force->newton_pair = force->newton_bond = newtonflag;
 
-  if (team_flag && neighflag != FULL)
-    error->all(FLERR,"Must use KOKKOS package option 'neigh full' with 'team on'");
+  if (neigh_thread && neighflag != FULL)
+    error->all(FLERR,"Must use KOKKOS package option 'neigh full' with 'neigh/thread on'");
 
   neighbor->binsize_user = binsize;
   if (binsize <= 0.0) neighbor->binsizeflag = 0;
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index ad23c36e08..3804d24040 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -36,8 +36,8 @@ class KokkosLMP : protected Pointers {
   int numa;
   int auto_sync;
   int gpu_direct_flag;
-  int team_flag;
-  int team_flag_set;
+  int neigh_thread;
+  int neigh_thread_set;
   int newtonflag;
   double binsize;
 
@@ -89,8 +89,8 @@ U: Must use Kokkos half/thread or full neighbor list with threads or GPUs
 
 Using Kokkos half-neighbor lists with threading is not allowed.
 
-E: Must use KOKKOS package option 'neigh full' with 'team on'
+E: Must use KOKKOS package option 'neigh full' with 'neigh_thread on'
 
-The 'team on' option requires a full neighbor list
+The 'neigh_thread on' option requires a full neighbor list
 
 */
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index 5d724e6f73..04d756932a 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -867,11 +867,11 @@ template<class PairStyle, unsigned NEIGHFLAG, class Specialisation>
 EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename Kokkos::Impl::enable_if<(NEIGHFLAG&PairStyle::EnabledNeighFlags) != 0, NeighListKokkos<typename PairStyle::device_type>*>::type list) {
   EV_FLOAT ev;
 
-  if (!fpair->lmp->kokkos->team_flag_set)
+  if (!fpair->lmp->kokkos->neigh_thread_set)
     if (list->inum <= 16384)
-      fpair->lmp->kokkos->team_flag = 1;
+      fpair->lmp->kokkos->neigh_thread = 1;
 
-  if (fpair->lmp->kokkos->team_flag) {
+  if (fpair->lmp->kokkos->neigh_thread) {
     int vector_length = 8;
     int atoms_per_team = 32;
 

From 16b17f812cce2f26420817dda9d36f7fb3b65500 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 9 Apr 2019 08:51:24 -0600
Subject: [PATCH 059/760] Update docs

---
 doc/src/package.txt | 26 +++++++++++++++++++-------
 1 file changed, 19 insertions(+), 7 deletions(-)

diff --git a/doc/src/package.txt b/doc/src/package.txt
index a9412447b8..aef35d8d13 100644
--- a/doc/src/package.txt
+++ b/doc/src/package.txt
@@ -64,13 +64,16 @@ args = arguments specific to the style :l
       {no_affinity} values = none
   {kokkos} args = keyword value ...
     zero or more keyword/value pairs may be appended
-    keywords = {neigh} or {neigh/qeq} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} or {comm/reverse} or {gpu/direct}
+    keywords = {neigh} or {neigh/qeq} or {neigh/thread} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} or {comm/reverse} or {gpu/direct}
       {neigh} value = {full} or {half}
         full = full neighbor list
         half = half neighbor list built in thread-safe manner
       {neigh/qeq} value = {full} or {half}
         full = full neighbor list
         half = half neighbor list built in thread-safe manner
+      {neigh/thread} value = {off} or {on}
+        off = thread only over atoms
+        on = thread over both atoms and neighbors
       {newton} = {off} or {on}
         off = set Newton pairwise and bonded flags off
         on = set Newton pairwise and bonded flags on
@@ -442,7 +445,15 @@ running on CPUs, a {half} neighbor list is the default because it are
 often faster, just as it is for non-accelerated pair styles. Similarly, 
 the {neigh/qeq} keyword determines how neighbor lists are built for "fix 
 qeq/reax/kk"_fix_qeq_reax.html. If not explicitly set, the value of 
-{neigh/qeq} will match {neigh}. 
+{neigh/qeq} will match {neigh}.
+
+If the {neigh/thread} keyword is set to {off}, then the KOKKOS package 
+threads only over atoms. However, for small systems, this may not expose 
+enough parallelism to keep a GPU busy. When this keyword is set to {on}, 
+the KOKKOS package threads over both atoms and neighbors of atoms. 
+Using {neigh/thread} {on} may be slower for large systems, so this this 
+option is turned on by default only when there are 16K atoms or less 
+owned by an MPI rank. 
 
 The {newton} keyword sets the Newton flags for pairwise and bonded 
 interactions to {off} or {on}, the same as the "newton"_newton.html 
@@ -630,11 +641,12 @@ neigh/qeq = full, newton = off, binsize for GPUs = 2x LAMMPS default
 value, comm = device, gpu/direct = on. When LAMMPS can safely detect 
 that GPU-direct is not available, the default value of gpu/direct 
 becomes "off". For CPUs or Xeon Phis, the option defaults are neigh = 
-half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. These 
-settings are made automatically by the required "-k on" "command-line 
-switch"_Run_options.html. You can change them by using the package 
-kokkos command in your input script or via the "-pk kokkos command-line 
-switch"_Run_options.html.
+half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. The 
+option neigh/thread = on when there are 16K atoms or less on an MPI 
+rank, otherwise it is "off". These settings are made automatically by 
+the required "-k on" "command-line switch"_Run_options.html. You can 
+change them by using the package kokkos command in your input script or 
+via the "-pk kokkos command-line switch"_Run_options.html.
 
 For the OMP package, the default is Nthreads = 0 and the option
 defaults are neigh = yes.  These settings are made automatically if

From 82be3ee32c24b033b75f4516672a67ac412ae28c Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 9 Apr 2019 09:17:07 -0600
Subject: [PATCH 060/760] Only use team with full neigh list

---
 doc/src/package.txt        |  12 ++--
 src/KOKKOS/comm_kokkos.cpp | 128 ++++++++++++++++++-------------------
 src/KOKKOS/kokkos.h        |   4 +-
 src/KOKKOS/pair_kokkos.h   |   2 +-
 4 files changed, 75 insertions(+), 71 deletions(-)

diff --git a/doc/src/package.txt b/doc/src/package.txt
index aef35d8d13..b6759bf2e9 100644
--- a/doc/src/package.txt
+++ b/doc/src/package.txt
@@ -450,10 +450,14 @@ qeq/reax/kk"_fix_qeq_reax.html. If not explicitly set, the value of
 If the {neigh/thread} keyword is set to {off}, then the KOKKOS package 
 threads only over atoms. However, for small systems, this may not expose 
 enough parallelism to keep a GPU busy. When this keyword is set to {on}, 
-the KOKKOS package threads over both atoms and neighbors of atoms. 
-Using {neigh/thread} {on} may be slower for large systems, so this this 
-option is turned on by default only when there are 16K atoms or less 
-owned by an MPI rank. 
+the KOKKOS package threads over both atoms and neighbors of atoms. When 
+using {neigh/thread} {on}, a full neighbor list must also be used. Using 
+{neigh/thread} {on} may be slower for large systems, so this this option 
+is turned on by default only when there are 16K atoms or less owned by 
+an MPI rank and when using a full neighbor list. Not all KOKKOS-enabled 
+potentials support this keyword yet, and only thread over atoms. Many 
+simple pair-wise potentials such as Lennard-Jones do support threading 
+over both atoms and neighbors.
 
 The {newton} keyword sets the Newton flags for pairwise and bonded 
 interactions to {off} or {on}, the same as the "newton"_newton.html 
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 720a79617f..c496065ea0 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -194,75 +194,75 @@ void CommKokkos::forward_comm_device(int dummy)
                     k_firstrecv,k_pbc_flag,k_pbc,k_g2l);
   } else {
 
-  for (int iswap = 0; iswap < nswap; iswap++) {
-    if (sendproc[iswap] != me) {
-      if (comm_x_only) {
-        if (size_forward_recv[iswap]) {
-          buf = atomKK->k_x.view<DeviceType>().data() +
-            firstrecv[iswap]*atomKK->k_x.view<DeviceType>().extent(1);
-          MPI_Irecv(buf,size_forward_recv[iswap],MPI_DOUBLE,
-                    recvproc[iswap],0,world,&request);
+    for (int iswap = 0; iswap < nswap; iswap++) {
+      if (sendproc[iswap] != me) {
+        if (comm_x_only) {
+          if (size_forward_recv[iswap]) {
+            buf = atomKK->k_x.view<DeviceType>().data() +
+              firstrecv[iswap]*atomKK->k_x.view<DeviceType>().extent(1);
+            MPI_Irecv(buf,size_forward_recv[iswap],MPI_DOUBLE,
+                      recvproc[iswap],0,world,&request);
+          }
+          n = avec->pack_comm_kokkos(sendnum[iswap],k_sendlist,
+                                     iswap,k_buf_send,pbc_flag[iswap],pbc[iswap]);
+          DeviceType::fence();
+          if (n) {
+            MPI_Send(k_buf_send.view<DeviceType>().data(),
+                     n,MPI_DOUBLE,sendproc[iswap],0,world);
+          }
+    
+          if (size_forward_recv[iswap]) {
+            MPI_Wait(&request,MPI_STATUS_IGNORE);
+            atomKK->modified(ExecutionSpaceFromDevice<DeviceType>::
+                             space,X_MASK);
+          }
+        } else if (ghost_velocity) {
+          if (size_forward_recv[iswap]) {
+            MPI_Irecv(k_buf_recv.view<DeviceType>().data(),
+                      size_forward_recv[iswap],MPI_DOUBLE,
+                      recvproc[iswap],0,world,&request);
+          }
+          n = avec->pack_comm_vel_kokkos(sendnum[iswap],k_sendlist,iswap,
+                                         k_buf_send,pbc_flag[iswap],pbc[iswap]);
+          DeviceType::fence();
+          if (n) {
+            MPI_Send(k_buf_send.view<DeviceType>().data(),n,
+                     MPI_DOUBLE,sendproc[iswap],0,world);
+          }
+          if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
+          avec->unpack_comm_vel_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv);
+          DeviceType::fence();
+        } else {
+          if (size_forward_recv[iswap])
+            MPI_Irecv(k_buf_recv.view<DeviceType>().data(),
+                      size_forward_recv[iswap],MPI_DOUBLE,
+                      recvproc[iswap],0,world,&request);
+          n = avec->pack_comm_kokkos(sendnum[iswap],k_sendlist,iswap,
+                                     k_buf_send,pbc_flag[iswap],pbc[iswap]);
+          DeviceType::fence();
+          if (n)
+            MPI_Send(k_buf_send.view<DeviceType>().data(),n,
+                     MPI_DOUBLE,sendproc[iswap],0,world);
+          if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
+          avec->unpack_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv);
+          DeviceType::fence();
         }
-        n = avec->pack_comm_kokkos(sendnum[iswap],k_sendlist,
-                                   iswap,k_buf_send,pbc_flag[iswap],pbc[iswap]);
-        DeviceType::fence();
-        if (n) {
-          MPI_Send(k_buf_send.view<DeviceType>().data(),
-                   n,MPI_DOUBLE,sendproc[iswap],0,world);
-        }
-
-        if (size_forward_recv[iswap]) {
-          MPI_Wait(&request,MPI_STATUS_IGNORE);
-          atomKK->modified(ExecutionSpaceFromDevice<DeviceType>::
-                           space,X_MASK);
-        }
-      } else if (ghost_velocity) {
-        if (size_forward_recv[iswap]) {
-          MPI_Irecv(k_buf_recv.view<DeviceType>().data(),
-                    size_forward_recv[iswap],MPI_DOUBLE,
-                    recvproc[iswap],0,world,&request);
-        }
-        n = avec->pack_comm_vel_kokkos(sendnum[iswap],k_sendlist,iswap,
-                                       k_buf_send,pbc_flag[iswap],pbc[iswap]);
-        DeviceType::fence();
-        if (n) {
-          MPI_Send(k_buf_send.view<DeviceType>().data(),n,
-                   MPI_DOUBLE,sendproc[iswap],0,world);
-        }
-        if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
-        avec->unpack_comm_vel_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv);
-        DeviceType::fence();
       } else {
-        if (size_forward_recv[iswap])
-          MPI_Irecv(k_buf_recv.view<DeviceType>().data(),
-                    size_forward_recv[iswap],MPI_DOUBLE,
-                    recvproc[iswap],0,world,&request);
-        n = avec->pack_comm_kokkos(sendnum[iswap],k_sendlist,iswap,
-                                   k_buf_send,pbc_flag[iswap],pbc[iswap]);
-        DeviceType::fence();
-        if (n)
-          MPI_Send(k_buf_send.view<DeviceType>().data(),n,
-                   MPI_DOUBLE,sendproc[iswap],0,world);
-        if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
-        avec->unpack_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv);
-        DeviceType::fence();
-      }
-    } else {
-      if (!ghost_velocity) {
-        if (sendnum[iswap])
-          n = avec->pack_comm_self(sendnum[iswap],k_sendlist,iswap,
-                                   firstrecv[iswap],pbc_flag[iswap],pbc[iswap]);
-        DeviceType::fence();
-      } else {
-        n = avec->pack_comm_vel_kokkos(sendnum[iswap],k_sendlist,iswap,
-                                       k_buf_send,pbc_flag[iswap],pbc[iswap]);
-        DeviceType::fence();
-        avec->unpack_comm_vel_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_send);
-        DeviceType::fence();
+        if (!ghost_velocity) {
+          if (sendnum[iswap])
+            n = avec->pack_comm_self(sendnum[iswap],k_sendlist,iswap,
+                                     firstrecv[iswap],pbc_flag[iswap],pbc[iswap]);
+          DeviceType::fence();
+        } else {
+          n = avec->pack_comm_vel_kokkos(sendnum[iswap],k_sendlist,iswap,
+                                         k_buf_send,pbc_flag[iswap],pbc[iswap]);
+          DeviceType::fence();
+          avec->unpack_comm_vel_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_send);
+          DeviceType::fence();
+        }
       }
     }
   }
-  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index 3804d24040..ad41c83949 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -89,8 +89,8 @@ U: Must use Kokkos half/thread or full neighbor list with threads or GPUs
 
 Using Kokkos half-neighbor lists with threading is not allowed.
 
-E: Must use KOKKOS package option 'neigh full' with 'neigh_thread on'
+E: Must use KOKKOS package option 'neigh full' with 'neigh/thread on'
 
-The 'neigh_thread on' option requires a full neighbor list
+The 'neigh/thread on' option requires a full neighbor list
 
 */
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index 04d756932a..9ca5d9578d 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -868,7 +868,7 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename Kokkos::Impl::enable
   EV_FLOAT ev;
 
   if (!fpair->lmp->kokkos->neigh_thread_set)
-    if (list->inum <= 16384)
+    if (list->inum <= 16384 && NEIGHFLAG == FULL)
       fpair->lmp->kokkos->neigh_thread = 1;
 
   if (fpair->lmp->kokkos->neigh_thread) {

From a01bce46bb4b854fd17afbb2beb309750ddf864d Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 9 Apr 2019 10:23:37 -0600
Subject: [PATCH 061/760] Reduce GPU/CPU data transfer

---
 src/KOKKOS/atom_vec_angle_kokkos.cpp     |  99 +++++++++-----
 src/KOKKOS/atom_vec_atomic_kokkos.cpp    |  60 ++++-----
 src/KOKKOS/atom_vec_bond_kokkos.cpp      |  75 +++++++----
 src/KOKKOS/atom_vec_charge_kokkos.cpp    |  49 ++++---
 src/KOKKOS/atom_vec_dpd_kokkos.cpp       |  89 +++++++-----
 src/KOKKOS/atom_vec_full_kokkos.cpp      | 164 ++++++++++++++---------
 src/KOKKOS/atom_vec_molecular_kokkos.cpp | 159 +++++++++++++---------
 src/KOKKOS/atom_vec_sphere_kokkos.cpp    |  64 +++++----
 8 files changed, 467 insertions(+), 292 deletions(-)

diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index 352fec57fb..06ef45272b 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -21,10 +21,11 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
+#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 10000
+#define DELTA 16384
 
 /* ---------------------------------------------------------------------- */
 
@@ -1763,55 +1764,79 @@ bigint AtomVecAngleKokkos::memory_usage()
 
 void AtomVecAngleKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
+  int nlocal = atom->nlocal;
+  int nall = atom->nlocal + atom->nghost;
+
+  // avoid unnecessary data transfer
+
+  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
+  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
+  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
+  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
+  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
+  auto k_molecule = Kokkos::subview(atomKK->k_molecule,std::make_pair(0,nall));
+  auto k_nspecial = Kokkos::subview(atomKK->k_nspecial,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_special = Kokkos::subview(atomKK->k_special,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_num_bond = Kokkos::subview(atomKK->k_num_bond,std::make_pair(0,nall));
+  auto k_bond_type = Kokkos::subview(atomKK->k_bond_type,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_bond_atom = Kokkos::subview(atomKK->k_bond_atom,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_num_angle = Kokkos::subview(atomKK->k_num_angle,std::make_pair(0,nall));
+  auto k_angle_type = Kokkos::subview(atomKK->k_angle_type,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_angle_atom1 = Kokkos::subview(atomKK->k_angle_atom1,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_angle_atom2 = Kokkos::subview(atomKK->k_angle_atom2,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_angle_atom3 = Kokkos::subview(atomKK->k_angle_atom3,std::make_pair(0,nall),Kokkos::ALL);
+
   if (space == Device) {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
-    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPDeviceType>();
+    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
+    if (mask & MOLECULE_MASK) k_molecule.sync<LMPDeviceType>();
     if (mask & SPECIAL_MASK) {
-      atomKK->k_nspecial.sync<LMPDeviceType>();
-      atomKK->k_special.sync<LMPDeviceType>();
+      k_nspecial.sync<LMPDeviceType>();
+      k_special.sync<LMPDeviceType>();
     }
     if (mask & BOND_MASK) {
-      atomKK->k_num_bond.sync<LMPDeviceType>();
-      atomKK->k_bond_type.sync<LMPDeviceType>();
-      atomKK->k_bond_atom.sync<LMPDeviceType>();
+      k_num_bond.sync<LMPDeviceType>();
+      k_bond_type.sync<LMPDeviceType>();
+      k_bond_atom.sync<LMPDeviceType>();
     }
     if (mask & ANGLE_MASK) {
-      atomKK->k_num_angle.sync<LMPDeviceType>();
-      atomKK->k_angle_type.sync<LMPDeviceType>();
-      atomKK->k_angle_atom1.sync<LMPDeviceType>();
-      atomKK->k_angle_atom2.sync<LMPDeviceType>();
-      atomKK->k_angle_atom3.sync<LMPDeviceType>();
+      k_num_angle.sync<LMPDeviceType>();
+      k_angle_type.sync<LMPDeviceType>();
+      k_angle_atom1.sync<LMPDeviceType>();
+      k_angle_atom2.sync<LMPDeviceType>();
+      k_angle_atom3.sync<LMPDeviceType>();
     }
   } else {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
-    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPHostType>();
+    if (mask & X_MASK) k_x.sync<LMPHostType>();
+    if (mask & V_MASK) k_v.sync<LMPHostType>();
+    if (mask & F_MASK) k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
+    if (mask & MOLECULE_MASK) k_molecule.sync<LMPHostType>();
     if (mask & SPECIAL_MASK) {
-      atomKK->k_nspecial.sync<LMPHostType>();
-      atomKK->k_special.sync<LMPHostType>();
+      k_nspecial.sync<LMPHostType>();
+      k_special.sync<LMPHostType>();
     }
     if (mask & BOND_MASK) {
-      atomKK->k_num_bond.sync<LMPHostType>();
-      atomKK->k_bond_type.sync<LMPHostType>();
-      atomKK->k_bond_atom.sync<LMPHostType>();
+      k_num_bond.sync<LMPHostType>();
+      k_bond_type.sync<LMPHostType>();
+      k_bond_atom.sync<LMPHostType>();
     }
     if (mask & ANGLE_MASK) {
-      atomKK->k_num_angle.sync<LMPHostType>();
-      atomKK->k_angle_type.sync<LMPHostType>();
-      atomKK->k_angle_atom1.sync<LMPHostType>();
-      atomKK->k_angle_atom2.sync<LMPHostType>();
-      atomKK->k_angle_atom3.sync<LMPHostType>();
+      k_num_angle.sync<LMPHostType>();
+      k_angle_type.sync<LMPHostType>();
+      k_angle_atom1.sync<LMPHostType>();
+      k_angle_atom2.sync<LMPHostType>();
+      k_angle_atom3.sync<LMPHostType>();
     }
   }
 }
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index 80321fd2ea..ae357e6fe4 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -25,7 +25,7 @@
 
 using namespace LAMMPS_NS;
 
-#define DELTA 10
+#define DELTA 16384
 
 /* ---------------------------------------------------------------------- */
 
@@ -56,8 +56,7 @@ AtomVecAtomicKokkos::AtomVecAtomicKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp)
 
 void AtomVecAtomicKokkos::grow(int n)
 {
-  int step = MAX(DELTA,nmax*0.01);
-  if (n == 0) nmax += step;
+  if (n == 0) nmax += DELTA;
   else nmax = n;
   atomKK->nmax = nmax;
   if (nmax < 0 || nmax > MAXSMALLINT)
@@ -899,36 +898,35 @@ bigint AtomVecAtomicKokkos::memory_usage()
 
 void AtomVecAtomicKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
+  int nlocal = atom->nlocal;
+  int nall = atom->nlocal + atom->nghost;
+
+  // avoid unnecessary data transfer
+
+  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
+  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
+  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
+  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
+  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
+
   if (space == Device) {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) {
-      if (!force || force->newton) {
-        atomKK->k_f.sync<LMPDeviceType>();
-      } else { 
-        auto k_f_nlocal = Kokkos::subview(atomKK->k_f,std::make_pair(0,atom->nlocal),Kokkos::ALL);
-        k_f_nlocal.sync<LMPDeviceType>();
-      }
-    }
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
+    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
   } else {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
-    if (mask & F_MASK) {
-      if (!force || force->newton) {
-        atomKK->k_f.sync<LMPHostType>();
-      } else {
-        auto k_f_nlocal = Kokkos::subview(atomKK->k_f,std::make_pair(0,atom->nlocal),Kokkos::ALL);
-        k_f_nlocal.sync<LMPHostType>();
-      }
-    }
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
+    if (mask & X_MASK) k_x.sync<LMPHostType>();
+    if (mask & V_MASK) k_v.sync<LMPHostType>();
+    if (mask & F_MASK) k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
   }
 }
 
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index c884d23880..6acd536dd8 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -21,10 +21,11 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
+#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 10000
+#define DELTA 16384
 
 /* ---------------------------------------------------------------------- */
 
@@ -1175,41 +1176,61 @@ bigint AtomVecBondKokkos::memory_usage()
 
 void AtomVecBondKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
+  int nlocal = atom->nlocal;
+  int nall = atom->nlocal + atom->nghost;
+
+  // avoid unnecessary data transfer
+
+  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
+  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
+  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
+  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
+  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
+  auto k_q = Kokkos::subview(atomKK->k_q,std::make_pair(0,nall));
+  auto k_molecule = Kokkos::subview(atomKK->k_molecule,std::make_pair(0,nall));
+  auto k_nspecial = Kokkos::subview(atomKK->k_nspecial,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_special = Kokkos::subview(atomKK->k_special,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_num_bond = Kokkos::subview(atomKK->k_num_bond,std::make_pair(0,nall));
+  auto k_bond_type = Kokkos::subview(atomKK->k_bond_type,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_bond_atom = Kokkos::subview(atomKK->k_bond_atom,std::make_pair(0,nall),Kokkos::ALL);
+
   if (space == Device) {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
-    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPDeviceType>();
+    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
+    if (mask & MOLECULE_MASK) k_molecule.sync<LMPDeviceType>();
     if (mask & SPECIAL_MASK) {
-      atomKK->k_nspecial.sync<LMPDeviceType>();
-      atomKK->k_special.sync<LMPDeviceType>();
+      k_nspecial.sync<LMPDeviceType>();
+      k_special.sync<LMPDeviceType>();
     }
     if (mask & BOND_MASK) {
-      atomKK->k_num_bond.sync<LMPDeviceType>();
-      atomKK->k_bond_type.sync<LMPDeviceType>();
-      atomKK->k_bond_atom.sync<LMPDeviceType>();
+      k_num_bond.sync<LMPDeviceType>();
+      k_bond_type.sync<LMPDeviceType>();
+      k_bond_atom.sync<LMPDeviceType>();
     }
   } else {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
-    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPHostType>();
+    if (mask & X_MASK) k_x.sync<LMPHostType>();
+    if (mask & V_MASK) k_v.sync<LMPHostType>();
+    if (mask & F_MASK) k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
+    if (mask & MOLECULE_MASK) k_molecule.sync<LMPHostType>();
     if (mask & SPECIAL_MASK) {
-      atomKK->k_nspecial.sync<LMPHostType>();
-      atomKK->k_special.sync<LMPHostType>();
+      k_nspecial.sync<LMPHostType>();
+      k_special.sync<LMPHostType>();
     }
     if (mask & BOND_MASK) {
-      atomKK->k_num_bond.sync<LMPHostType>();
-      atomKK->k_bond_type.sync<LMPHostType>();
-      atomKK->k_bond_atom.sync<LMPHostType>();
+      k_num_bond.sync<LMPHostType>();
+      k_bond_type.sync<LMPHostType>();
+      k_bond_atom.sync<LMPHostType>();
     }
   }
 }
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 11e46d1274..807f733745 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -21,10 +21,11 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
+#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 10000
+#define DELTA 16384
 
 /* ---------------------------------------------------------------------- */
 
@@ -1068,24 +1069,38 @@ bigint AtomVecChargeKokkos::memory_usage()
 
 void AtomVecChargeKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
+  int nlocal = atom->nlocal;
+  int nall = atom->nlocal + atom->nghost;
+
+  // avoid unnecessary data transfer
+
+  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
+  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
+  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
+  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
+  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
+  auto k_q = Kokkos::subview(atomKK->k_q,std::make_pair(0,nall));
+
   if (space == Device) {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
-    if (mask & Q_MASK) atomKK->k_q.sync<LMPDeviceType>();
+    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
+    if (mask & Q_MASK) k_q.sync<LMPDeviceType>();
   } else {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
-    if (mask & Q_MASK) atomKK->k_q.sync<LMPHostType>();
+    if (mask & X_MASK) k_x.sync<LMPHostType>();
+    if (mask & V_MASK) k_v.sync<LMPHostType>();
+    if (mask & F_MASK) k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
+    if (mask & Q_MASK) k_q.sync<LMPHostType>();
   }
 }
 
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index 30db76e723..64105eaff5 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -21,10 +21,11 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
+#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 10000
+#define DELTA 16384
 
 /* ---------------------------------------------------------------------- */
 
@@ -1856,40 +1857,62 @@ bigint AtomVecDPDKokkos::memory_usage()
 
 void AtomVecDPDKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
+  int nlocal = atom->nlocal;
+  int nall = atom->nlocal + atom->nghost;
+
+  // avoid unnecessary data transfer
+
+  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
+  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
+  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
+  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
+  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
+  auto k_rho = Kokkos::subview(atomKK->k_rho,std::make_pair(0,nall));
+  auto k_dpdTheta = Kokkos::subview(atomKK->k_dpdTheta,std::make_pair(0,nall));
+  auto k_uCond = Kokkos::subview(atomKK->k_uCond,std::make_pair(0,nall));
+  auto k_uMech = Kokkos::subview(atomKK->k_uMech,std::make_pair(0,nall));
+  auto k_uChem = Kokkos::subview(atomKK->k_uChem,std::make_pair(0,nall));
+  auto k_uCG = Kokkos::subview(atomKK->k_uCG,std::make_pair(0,nall));
+  auto k_uCGnew = Kokkos::subview(atomKK->k_uCGnew,std::make_pair(0,nall));
+  auto k_duChem = Kokkos::subview(atomKK->k_duChem,std::make_pair(0,nall));
+  auto k_dvector = Kokkos::subview(atomKK->k_dvector,std::make_pair(0,nall),Kokkos::ALL);
+
   if (space == Device) {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
-    if (mask & DPDRHO_MASK) atomKK->k_rho.sync<LMPDeviceType>();
-    if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.sync<LMPDeviceType>();
-    if (mask & UCOND_MASK) atomKK->k_uCond.sync<LMPDeviceType>();
-    if (mask & UMECH_MASK) atomKK->k_uMech.sync<LMPDeviceType>();
-    if (mask & UCHEM_MASK) atomKK->k_uChem.sync<LMPDeviceType>();
-    if (mask & UCG_MASK) atomKK->k_uCG.sync<LMPDeviceType>();
-    if (mask & UCGNEW_MASK) atomKK->k_uCGnew.sync<LMPDeviceType>();
-    if (mask & DUCHEM_MASK) atomKK->k_duChem.sync<LMPDeviceType>();
-    if (mask & DVECTOR_MASK) atomKK->k_dvector.sync<LMPDeviceType>();
+    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
+    if (mask & DPDRHO_MASK) k_rho.sync<LMPDeviceType>();
+    if (mask & DPDTHETA_MASK) k_dpdTheta.sync<LMPDeviceType>();
+    if (mask & UCOND_MASK) k_uCond.sync<LMPDeviceType>();
+    if (mask & UMECH_MASK) k_uMech.sync<LMPDeviceType>();
+    if (mask & UCHEM_MASK) k_uChem.sync<LMPDeviceType>();
+    if (mask & UCG_MASK) k_uCG.sync<LMPDeviceType>();
+    if (mask & UCGNEW_MASK) k_uCGnew.sync<LMPDeviceType>();
+    if (mask & DUCHEM_MASK) k_duChem.sync<LMPDeviceType>();
+    if (mask & DVECTOR_MASK) k_dvector.sync<LMPDeviceType>();
   } else {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
-    if (mask & DPDRHO_MASK) atomKK->k_rho.sync<LMPHostType>();
-    if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.sync<LMPHostType>();
-    if (mask & UCOND_MASK) atomKK->k_uCond.sync<LMPHostType>();
-    if (mask & UMECH_MASK) atomKK->k_uMech.sync<LMPHostType>();
-    if (mask & UCHEM_MASK) atomKK->k_uChem.sync<LMPHostType>();
-    if (mask & UCG_MASK) atomKK->k_uCG.sync<LMPHostType>();
-    if (mask & UCGNEW_MASK) atomKK->k_uCGnew.sync<LMPHostType>();
-    if (mask & DUCHEM_MASK) atomKK->k_duChem.sync<LMPHostType>();
-    if (mask & DVECTOR_MASK) atomKK->k_dvector.sync<LMPHostType>();
+    if (mask & X_MASK) k_x.sync<LMPHostType>();
+    if (mask & V_MASK) k_v.sync<LMPHostType>();
+    if (mask & F_MASK) k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
+    if (mask & DPDRHO_MASK) k_rho.sync<LMPHostType>();
+    if (mask & DPDTHETA_MASK) k_dpdTheta.sync<LMPHostType>();
+    if (mask & UCOND_MASK) k_uCond.sync<LMPHostType>();
+    if (mask & UMECH_MASK) k_uMech.sync<LMPHostType>();
+    if (mask & UCHEM_MASK) k_uChem.sync<LMPHostType>();
+    if (mask & UCG_MASK) k_uCG.sync<LMPHostType>();
+    if (mask & UCGNEW_MASK) k_uCGnew.sync<LMPHostType>();
+    if (mask & DUCHEM_MASK) k_duChem.sync<LMPHostType>();
+    if (mask & DVECTOR_MASK) k_dvector.sync<LMPHostType>();
   }
 }
 
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index a6ae1e0ccc..f02a92d2f3 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -21,10 +21,11 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
+#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 10000
+#define DELTA 16384
 
 /* ---------------------------------------------------------------------- */
 
@@ -1651,89 +1652,126 @@ bigint AtomVecFullKokkos::memory_usage()
 
 void AtomVecFullKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
+  int nlocal = atom->nlocal;
+  int nall = atom->nlocal + atom->nghost;
+
+  // avoid unnecessary data transfer
+
+  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
+  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
+  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
+  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
+  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
+  auto k_q = Kokkos::subview(atomKK->k_q,std::make_pair(0,nall));
+  auto k_molecule = Kokkos::subview(atomKK->k_molecule,std::make_pair(0,nall));
+  auto k_nspecial = Kokkos::subview(atomKK->k_nspecial,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_special = Kokkos::subview(atomKK->k_special,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_num_bond = Kokkos::subview(atomKK->k_num_bond,std::make_pair(0,nall));
+  auto k_bond_type = Kokkos::subview(atomKK->k_bond_type,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_bond_atom = Kokkos::subview(atomKK->k_bond_atom,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_num_angle = Kokkos::subview(atomKK->k_num_angle,std::make_pair(0,nall));
+  auto k_angle_type = Kokkos::subview(atomKK->k_angle_type,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_angle_atom1 = Kokkos::subview(atomKK->k_angle_atom1,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_angle_atom2 = Kokkos::subview(atomKK->k_angle_atom2,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_angle_atom3 = Kokkos::subview(atomKK->k_angle_atom3,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_num_dihedral = Kokkos::subview(atomKK->k_num_dihedral,std::make_pair(0,nall));
+  auto k_dihedral_type = Kokkos::subview(atomKK->k_dihedral_type,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_dihedral_atom1 = Kokkos::subview(atomKK->k_dihedral_atom1,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_dihedral_atom2 = Kokkos::subview(atomKK->k_dihedral_atom2,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_dihedral_atom3 = Kokkos::subview(atomKK->k_dihedral_atom3,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_dihedral_atom4 = Kokkos::subview(atomKK->k_dihedral_atom4,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_num_improper = Kokkos::subview(atomKK->k_num_improper,std::make_pair(0,nall));
+  auto k_improper_type = Kokkos::subview(atomKK->k_improper_type,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_improper_atom1 = Kokkos::subview(atomKK->k_improper_atom1,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_improper_atom2 = Kokkos::subview(atomKK->k_improper_atom2,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_improper_atom3 = Kokkos::subview(atomKK->k_improper_atom3,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_improper_atom4 = Kokkos::subview(atomKK->k_improper_atom4,std::make_pair(0,nall),Kokkos::ALL);
+
   if (space == Device) {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
-    if (mask & Q_MASK) atomKK->k_q.sync<LMPDeviceType>();
-    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPDeviceType>();
+    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
+    if (mask & Q_MASK) k_q.sync<LMPDeviceType>();
+    if (mask & MOLECULE_MASK) k_molecule.sync<LMPDeviceType>();
     if (mask & SPECIAL_MASK) {
-      atomKK->k_nspecial.sync<LMPDeviceType>();
-      atomKK->k_special.sync<LMPDeviceType>();
+      k_nspecial.sync<LMPDeviceType>();
+      k_special.sync<LMPDeviceType>();
     }
     if (mask & BOND_MASK) {
-      atomKK->k_num_bond.sync<LMPDeviceType>();
-      atomKK->k_bond_type.sync<LMPDeviceType>();
-      atomKK->k_bond_atom.sync<LMPDeviceType>();
+      k_num_bond.sync<LMPDeviceType>();
+      k_bond_type.sync<LMPDeviceType>();
+      k_bond_atom.sync<LMPDeviceType>();
     }
     if (mask & ANGLE_MASK) {
-      atomKK->k_num_angle.sync<LMPDeviceType>();
-      atomKK->k_angle_type.sync<LMPDeviceType>();
-      atomKK->k_angle_atom1.sync<LMPDeviceType>();
-      atomKK->k_angle_atom2.sync<LMPDeviceType>();
-      atomKK->k_angle_atom3.sync<LMPDeviceType>();
+      k_num_angle.sync<LMPDeviceType>();
+      k_angle_type.sync<LMPDeviceType>();
+      k_angle_atom1.sync<LMPDeviceType>();
+      k_angle_atom2.sync<LMPDeviceType>();
+      k_angle_atom3.sync<LMPDeviceType>();
     }
     if (mask & DIHEDRAL_MASK) {
-      atomKK->k_num_dihedral.sync<LMPDeviceType>();
-      atomKK->k_dihedral_type.sync<LMPDeviceType>();
-      atomKK->k_dihedral_atom1.sync<LMPDeviceType>();
-      atomKK->k_dihedral_atom2.sync<LMPDeviceType>();
-      atomKK->k_dihedral_atom3.sync<LMPDeviceType>();
-      atomKK->k_dihedral_atom4.sync<LMPDeviceType>();
+      k_num_dihedral.sync<LMPDeviceType>();
+      k_dihedral_type.sync<LMPDeviceType>();
+      k_dihedral_atom1.sync<LMPDeviceType>();
+      k_dihedral_atom2.sync<LMPDeviceType>();
+      k_dihedral_atom3.sync<LMPDeviceType>();
+      k_dihedral_atom4.sync<LMPDeviceType>();
     }
     if (mask & IMPROPER_MASK) {
-      atomKK->k_num_improper.sync<LMPDeviceType>();
-      atomKK->k_improper_type.sync<LMPDeviceType>();
-      atomKK->k_improper_atom1.sync<LMPDeviceType>();
-      atomKK->k_improper_atom2.sync<LMPDeviceType>();
-      atomKK->k_improper_atom3.sync<LMPDeviceType>();
-      atomKK->k_improper_atom4.sync<LMPDeviceType>();
+      k_num_improper.sync<LMPDeviceType>();
+      k_improper_type.sync<LMPDeviceType>();
+      k_improper_atom1.sync<LMPDeviceType>();
+      k_improper_atom2.sync<LMPDeviceType>();
+      k_improper_atom3.sync<LMPDeviceType>();
+      k_improper_atom4.sync<LMPDeviceType>();
     }
   } else {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
-    if (mask & Q_MASK) atomKK->k_q.sync<LMPHostType>();
-    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPHostType>();
+    if (mask & X_MASK) k_x.sync<LMPHostType>();
+    if (mask & V_MASK) k_v.sync<LMPHostType>();
+    if (mask & F_MASK) k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
+    if (mask & Q_MASK) k_q.sync<LMPHostType>();
+    if (mask & MOLECULE_MASK) k_molecule.sync<LMPHostType>();
     if (mask & SPECIAL_MASK) {
-      atomKK->k_nspecial.sync<LMPHostType>();
-      atomKK->k_special.sync<LMPHostType>();
+      k_nspecial.sync<LMPHostType>();
+      k_special.sync<LMPHostType>();
     }
     if (mask & BOND_MASK) {
-      atomKK->k_num_bond.sync<LMPHostType>();
-      atomKK->k_bond_type.sync<LMPHostType>();
-      atomKK->k_bond_atom.sync<LMPHostType>();
+      k_num_bond.sync<LMPHostType>();
+      k_bond_type.sync<LMPHostType>();
+      k_bond_atom.sync<LMPHostType>();
     }
     if (mask & ANGLE_MASK) {
-      atomKK->k_num_angle.sync<LMPHostType>();
-      atomKK->k_angle_type.sync<LMPHostType>();
-      atomKK->k_angle_atom1.sync<LMPHostType>();
-      atomKK->k_angle_atom2.sync<LMPHostType>();
-      atomKK->k_angle_atom3.sync<LMPHostType>();
+      k_num_angle.sync<LMPHostType>();
+      k_angle_type.sync<LMPHostType>();
+      k_angle_atom1.sync<LMPHostType>();
+      k_angle_atom2.sync<LMPHostType>();
+      k_angle_atom3.sync<LMPHostType>();
     }
     if (mask & DIHEDRAL_MASK) {
-      atomKK->k_num_dihedral.sync<LMPHostType>();
-      atomKK->k_dihedral_type.sync<LMPHostType>();
-      atomKK->k_dihedral_atom1.sync<LMPHostType>();
-      atomKK->k_dihedral_atom2.sync<LMPHostType>();
-      atomKK->k_dihedral_atom3.sync<LMPHostType>();
-      atomKK->k_dihedral_atom4.sync<LMPHostType>();
+      k_num_dihedral.sync<LMPHostType>();
+      k_dihedral_type.sync<LMPHostType>();
+      k_dihedral_atom1.sync<LMPHostType>();
+      k_dihedral_atom2.sync<LMPHostType>();
+      k_dihedral_atom3.sync<LMPHostType>();
+      k_dihedral_atom4.sync<LMPHostType>();
     }
     if (mask & IMPROPER_MASK) {
-      atomKK->k_num_improper.sync<LMPHostType>();
-      atomKK->k_improper_type.sync<LMPHostType>();
-      atomKK->k_improper_atom1.sync<LMPHostType>();
-      atomKK->k_improper_atom2.sync<LMPHostType>();
-      atomKK->k_improper_atom3.sync<LMPHostType>();
-      atomKK->k_improper_atom4.sync<LMPHostType>();
+      k_num_improper.sync<LMPHostType>();
+      k_improper_type.sync<LMPHostType>();
+      k_improper_atom1.sync<LMPHostType>();
+      k_improper_atom2.sync<LMPHostType>();
+      k_improper_atom3.sync<LMPHostType>();
+      k_improper_atom4.sync<LMPHostType>();
     }
   }
 }
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index 9537320976..25ef6f0c7e 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -21,10 +21,11 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
+#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 10000
+#define DELTA 16384
 
 /* ---------------------------------------------------------------------- */
 
@@ -2049,87 +2050,123 @@ bigint AtomVecMolecularKokkos::memory_usage()
 
 void AtomVecMolecularKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
+  int nlocal = atom->nlocal;
+  int nall = atom->nlocal + atom->nghost;
+
+  // avoid unnecessary data transfer
+
+  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
+  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
+  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
+  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
+  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
+  auto k_molecule = Kokkos::subview(atomKK->k_molecule,std::make_pair(0,nall));
+  auto k_nspecial = Kokkos::subview(atomKK->k_nspecial,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_special = Kokkos::subview(atomKK->k_special,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_num_bond = Kokkos::subview(atomKK->k_num_bond,std::make_pair(0,nall));
+  auto k_bond_type = Kokkos::subview(atomKK->k_bond_type,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_bond_atom = Kokkos::subview(atomKK->k_bond_atom,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_num_angle = Kokkos::subview(atomKK->k_num_angle,std::make_pair(0,nall));
+  auto k_angle_type = Kokkos::subview(atomKK->k_angle_type,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_angle_atom1 = Kokkos::subview(atomKK->k_angle_atom1,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_angle_atom2 = Kokkos::subview(atomKK->k_angle_atom2,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_angle_atom3 = Kokkos::subview(atomKK->k_angle_atom3,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_num_dihedral = Kokkos::subview(atomKK->k_num_dihedral,std::make_pair(0,nall));
+  auto k_dihedral_type = Kokkos::subview(atomKK->k_dihedral_type,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_dihedral_atom1 = Kokkos::subview(atomKK->k_dihedral_atom1,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_dihedral_atom2 = Kokkos::subview(atomKK->k_dihedral_atom2,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_dihedral_atom3 = Kokkos::subview(atomKK->k_dihedral_atom3,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_dihedral_atom4 = Kokkos::subview(atomKK->k_dihedral_atom4,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_num_improper = Kokkos::subview(atomKK->k_num_improper,std::make_pair(0,nall));
+  auto k_improper_type = Kokkos::subview(atomKK->k_improper_type,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_improper_atom1 = Kokkos::subview(atomKK->k_improper_atom1,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_improper_atom2 = Kokkos::subview(atomKK->k_improper_atom2,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_improper_atom3 = Kokkos::subview(atomKK->k_improper_atom3,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_improper_atom4 = Kokkos::subview(atomKK->k_improper_atom4,std::make_pair(0,nall),Kokkos::ALL);
+
   if (space == Device) {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
-    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPDeviceType>();
+    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
+    if (mask & MOLECULE_MASK) k_molecule.sync<LMPDeviceType>();
     if (mask & SPECIAL_MASK) {
-      atomKK->k_nspecial.sync<LMPDeviceType>();
-      atomKK->k_special.sync<LMPDeviceType>();
+      k_nspecial.sync<LMPDeviceType>();
+      k_special.sync<LMPDeviceType>();
     }
     if (mask & BOND_MASK) {
-      atomKK->k_num_bond.sync<LMPDeviceType>();
-      atomKK->k_bond_type.sync<LMPDeviceType>();
-      atomKK->k_bond_atom.sync<LMPDeviceType>();
+      k_num_bond.sync<LMPDeviceType>();
+      k_bond_type.sync<LMPDeviceType>();
+      k_bond_atom.sync<LMPDeviceType>();
     }
     if (mask & ANGLE_MASK) {
-      atomKK->k_num_angle.sync<LMPDeviceType>();
-      atomKK->k_angle_type.sync<LMPDeviceType>();
-      atomKK->k_angle_atom1.sync<LMPDeviceType>();
-      atomKK->k_angle_atom2.sync<LMPDeviceType>();
-      atomKK->k_angle_atom3.sync<LMPDeviceType>();
+      k_num_angle.sync<LMPDeviceType>();
+      k_angle_type.sync<LMPDeviceType>();
+      k_angle_atom1.sync<LMPDeviceType>();
+      k_angle_atom2.sync<LMPDeviceType>();
+      k_angle_atom3.sync<LMPDeviceType>();
     }
     if (mask & DIHEDRAL_MASK) {
-      atomKK->k_num_dihedral.sync<LMPDeviceType>();
-      atomKK->k_dihedral_type.sync<LMPDeviceType>();
-      atomKK->k_dihedral_atom1.sync<LMPDeviceType>();
-      atomKK->k_dihedral_atom2.sync<LMPDeviceType>();
-      atomKK->k_dihedral_atom3.sync<LMPDeviceType>();
-      atomKK->k_dihedral_atom4.sync<LMPDeviceType>();
+      k_num_dihedral.sync<LMPDeviceType>();
+      k_dihedral_type.sync<LMPDeviceType>();
+      k_dihedral_atom1.sync<LMPDeviceType>();
+      k_dihedral_atom2.sync<LMPDeviceType>();
+      k_dihedral_atom3.sync<LMPDeviceType>();
+      k_dihedral_atom4.sync<LMPDeviceType>();
     }
     if (mask & IMPROPER_MASK) {
-      atomKK->k_num_improper.sync<LMPDeviceType>();
-      atomKK->k_improper_type.sync<LMPDeviceType>();
-      atomKK->k_improper_atom1.sync<LMPDeviceType>();
-      atomKK->k_improper_atom2.sync<LMPDeviceType>();
-      atomKK->k_improper_atom3.sync<LMPDeviceType>();
-      atomKK->k_improper_atom4.sync<LMPDeviceType>();
+      k_num_improper.sync<LMPDeviceType>();
+      k_improper_type.sync<LMPDeviceType>();
+      k_improper_atom1.sync<LMPDeviceType>();
+      k_improper_atom2.sync<LMPDeviceType>();
+      k_improper_atom3.sync<LMPDeviceType>();
+      k_improper_atom4.sync<LMPDeviceType>();
     }
   } else {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
-    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPHostType>();
+    if (mask & X_MASK) k_x.sync<LMPHostType>();
+    if (mask & V_MASK) k_v.sync<LMPHostType>();
+    if (mask & F_MASK) k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
+    if (mask & MOLECULE_MASK) k_molecule.sync<LMPHostType>();
     if (mask & SPECIAL_MASK) {
-      atomKK->k_nspecial.sync<LMPHostType>();
-      atomKK->k_special.sync<LMPHostType>();
+      k_nspecial.sync<LMPHostType>();
+      k_special.sync<LMPHostType>();
     }
     if (mask & BOND_MASK) {
-      atomKK->k_num_bond.sync<LMPHostType>();
-      atomKK->k_bond_type.sync<LMPHostType>();
-      atomKK->k_bond_atom.sync<LMPHostType>();
+      k_num_bond.sync<LMPHostType>();
+      k_bond_type.sync<LMPHostType>();
+      k_bond_atom.sync<LMPHostType>();
     }
     if (mask & ANGLE_MASK) {
-      atomKK->k_num_angle.sync<LMPHostType>();
-      atomKK->k_angle_type.sync<LMPHostType>();
-      atomKK->k_angle_atom1.sync<LMPHostType>();
-      atomKK->k_angle_atom2.sync<LMPHostType>();
-      atomKK->k_angle_atom3.sync<LMPHostType>();
+      k_num_angle.sync<LMPHostType>();
+      k_angle_type.sync<LMPHostType>();
+      k_angle_atom1.sync<LMPHostType>();
+      k_angle_atom2.sync<LMPHostType>();
+      k_angle_atom3.sync<LMPHostType>();
     }
     if (mask & DIHEDRAL_MASK) {
-      atomKK->k_num_dihedral.sync<LMPHostType>();
-      atomKK->k_dihedral_type.sync<LMPHostType>();
-      atomKK->k_dihedral_atom1.sync<LMPHostType>();
-      atomKK->k_dihedral_atom2.sync<LMPHostType>();
-      atomKK->k_dihedral_atom3.sync<LMPHostType>();
-      atomKK->k_dihedral_atom4.sync<LMPHostType>();
+      k_num_dihedral.sync<LMPHostType>();
+      k_dihedral_type.sync<LMPHostType>();
+      k_dihedral_atom1.sync<LMPHostType>();
+      k_dihedral_atom2.sync<LMPHostType>();
+      k_dihedral_atom3.sync<LMPHostType>();
+      k_dihedral_atom4.sync<LMPHostType>();
     }
     if (mask & IMPROPER_MASK) {
-      atomKK->k_num_improper.sync<LMPHostType>();
-      atomKK->k_improper_type.sync<LMPHostType>();
-      atomKK->k_improper_atom1.sync<LMPHostType>();
-      atomKK->k_improper_atom2.sync<LMPHostType>();
-      atomKK->k_improper_atom3.sync<LMPHostType>();
-      atomKK->k_improper_atom4.sync<LMPHostType>();
+      k_num_improper.sync<LMPHostType>();
+      k_improper_type.sync<LMPHostType>();
+      k_improper_atom1.sync<LMPHostType>();
+      k_improper_atom2.sync<LMPHostType>();
+      k_improper_atom3.sync<LMPHostType>();
+      k_improper_atom4.sync<LMPHostType>();
     }
   }
 }
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index f05e8d09df..df86cacccc 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -27,10 +27,11 @@
 #include "memory.h"
 #include "error.h"
 #include "memory_kokkos.h"
+#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 10000
+#define DELTA 16384
 
 static const double MY_PI  = 3.14159265358979323846; // pi
 
@@ -2791,30 +2792,47 @@ bigint AtomVecSphereKokkos::memory_usage()
 
 void AtomVecSphereKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
+  int nlocal = atom->nlocal;
+  int nall = atom->nlocal + atom->nghost;
+
+  // avoid unnecessary data transfer
+
+  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
+  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
+  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
+  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
+  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
+  auto k_radius = Kokkos::subview(atomKK->k_radius,std::make_pair(0,nall));
+  auto k_rmass = Kokkos::subview(atomKK->k_rmass,std::make_pair(0,nall));
+  auto k_omega = Kokkos::subview(atomKK->k_omega,std::make_pair(0,nall),Kokkos::ALL);
+  auto k_torque = Kokkos::subview(atomKK->k_torque,std::make_pair(0,nall),Kokkos::ALL);
+
   if (space == Device) {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
-    if (mask & RADIUS_MASK) atomKK->k_radius.sync<LMPDeviceType>();
-    if (mask & RMASS_MASK) atomKK->k_rmass.sync<LMPDeviceType>();
-    if (mask & OMEGA_MASK) atomKK->k_omega.sync<LMPDeviceType>();
-    if (mask & TORQUE_MASK) atomKK->k_torque.sync<LMPDeviceType>();
+    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
+    if (mask & RADIUS_MASK) k_radius.sync<LMPDeviceType>();
+    if (mask & RMASS_MASK) k_rmass.sync<LMPDeviceType>();
+    if (mask & OMEGA_MASK) k_omega.sync<LMPDeviceType>();
+    if (mask & TORQUE_MASK) k_torque.sync<LMPDeviceType>();
   } else {
-    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
-    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
-    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
-    if (mask & RADIUS_MASK) atomKK->k_radius.sync<LMPHostType>();
-    if (mask & RMASS_MASK) atomKK->k_rmass.sync<LMPHostType>();
-    if (mask & OMEGA_MASK) atomKK->k_omega.sync<LMPHostType>();
-    if (mask & TORQUE_MASK) atomKK->k_torque.sync<LMPHostType>();
+    if (mask & X_MASK) k_x.sync<LMPHostType>();
+    if (mask & V_MASK) k_v.sync<LMPHostType>();
+    if (mask & F_MASK) k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
+    if (mask & RADIUS_MASK) k_radius.sync<LMPHostType>();
+    if (mask & RMASS_MASK) k_rmass.sync<LMPHostType>();
+    if (mask & OMEGA_MASK) k_omega.sync<LMPHostType>();
+    if (mask & TORQUE_MASK) k_torque.sync<LMPHostType>();
   }
 }
 

From 618547b72e2954f2c70663d6359e4536635b8284 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 9 Apr 2019 14:40:20 -0600
Subject: [PATCH 062/760] Reduce DELTA and revert subview change

---
 src/KOKKOS/atom_vec_angle_kokkos.cpp     | 102 ++++++--------
 src/KOKKOS/atom_vec_atomic_kokkos.cpp    |  47 +++----
 src/KOKKOS/atom_vec_bond_kokkos.cpp      |  78 ++++-------
 src/KOKKOS/atom_vec_charge_kokkos.cpp    |  52 +++----
 src/KOKKOS/atom_vec_dpd_kokkos.cpp       |  92 +++++--------
 src/KOKKOS/atom_vec_full_kokkos.cpp      | 167 +++++++++--------------
 src/KOKKOS/atom_vec_molecular_kokkos.cpp | 162 +++++++++-------------
 src/KOKKOS/atom_vec_sphere_kokkos.cpp    |  67 ++++-----
 8 files changed, 292 insertions(+), 475 deletions(-)

diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index 06ef45272b..df455dd3ff 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -21,11 +21,10 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 16384
+#define DELTA 10
 
 /* ---------------------------------------------------------------------- */
 
@@ -60,7 +59,8 @@ AtomVecAngleKokkos::AtomVecAngleKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp)
 
 void AtomVecAngleKokkos::grow(int n)
 {
-  if (n == 0) nmax += DELTA;
+  int step = MAX(DELTA,nmax*0.01);
+  if (n == 0) nmax += step;
   else nmax = n;
   atomKK->nmax = nmax;
   if (nmax < 0 || nmax > MAXSMALLINT)
@@ -1764,79 +1764,55 @@ bigint AtomVecAngleKokkos::memory_usage()
 
 void AtomVecAngleKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
-  int nlocal = atom->nlocal;
-  int nall = atom->nlocal + atom->nghost;
-
-  // avoid unnecessary data transfer
-
-  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
-  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
-  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
-  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
-  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
-  auto k_molecule = Kokkos::subview(atomKK->k_molecule,std::make_pair(0,nall));
-  auto k_nspecial = Kokkos::subview(atomKK->k_nspecial,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_special = Kokkos::subview(atomKK->k_special,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_num_bond = Kokkos::subview(atomKK->k_num_bond,std::make_pair(0,nall));
-  auto k_bond_type = Kokkos::subview(atomKK->k_bond_type,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_bond_atom = Kokkos::subview(atomKK->k_bond_atom,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_num_angle = Kokkos::subview(atomKK->k_num_angle,std::make_pair(0,nall));
-  auto k_angle_type = Kokkos::subview(atomKK->k_angle_type,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_angle_atom1 = Kokkos::subview(atomKK->k_angle_atom1,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_angle_atom2 = Kokkos::subview(atomKK->k_angle_atom2,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_angle_atom3 = Kokkos::subview(atomKK->k_angle_atom3,std::make_pair(0,nall),Kokkos::ALL);
-
   if (space == Device) {
-    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
-    if (mask & MOLECULE_MASK) k_molecule.sync<LMPDeviceType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
+    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPDeviceType>();
     if (mask & SPECIAL_MASK) {
-      k_nspecial.sync<LMPDeviceType>();
-      k_special.sync<LMPDeviceType>();
+      atomKK->k_nspecial.sync<LMPDeviceType>();
+      atomKK->k_special.sync<LMPDeviceType>();
     }
     if (mask & BOND_MASK) {
-      k_num_bond.sync<LMPDeviceType>();
-      k_bond_type.sync<LMPDeviceType>();
-      k_bond_atom.sync<LMPDeviceType>();
+      atomKK->k_num_bond.sync<LMPDeviceType>();
+      atomKK->k_bond_type.sync<LMPDeviceType>();
+      atomKK->k_bond_atom.sync<LMPDeviceType>();
     }
     if (mask & ANGLE_MASK) {
-      k_num_angle.sync<LMPDeviceType>();
-      k_angle_type.sync<LMPDeviceType>();
-      k_angle_atom1.sync<LMPDeviceType>();
-      k_angle_atom2.sync<LMPDeviceType>();
-      k_angle_atom3.sync<LMPDeviceType>();
+      atomKK->k_num_angle.sync<LMPDeviceType>();
+      atomKK->k_angle_type.sync<LMPDeviceType>();
+      atomKK->k_angle_atom1.sync<LMPDeviceType>();
+      atomKK->k_angle_atom2.sync<LMPDeviceType>();
+      atomKK->k_angle_atom3.sync<LMPDeviceType>();
     }
   } else {
-    if (mask & X_MASK) k_x.sync<LMPHostType>();
-    if (mask & V_MASK) k_v.sync<LMPHostType>();
-    if (mask & F_MASK) k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
-    if (mask & MOLECULE_MASK) k_molecule.sync<LMPHostType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
+    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPHostType>();
     if (mask & SPECIAL_MASK) {
-      k_nspecial.sync<LMPHostType>();
-      k_special.sync<LMPHostType>();
+      atomKK->k_nspecial.sync<LMPHostType>();
+      atomKK->k_special.sync<LMPHostType>();
     }
     if (mask & BOND_MASK) {
-      k_num_bond.sync<LMPHostType>();
-      k_bond_type.sync<LMPHostType>();
-      k_bond_atom.sync<LMPHostType>();
+      atomKK->k_num_bond.sync<LMPHostType>();
+      atomKK->k_bond_type.sync<LMPHostType>();
+      atomKK->k_bond_atom.sync<LMPHostType>();
     }
     if (mask & ANGLE_MASK) {
-      k_num_angle.sync<LMPHostType>();
-      k_angle_type.sync<LMPHostType>();
-      k_angle_atom1.sync<LMPHostType>();
-      k_angle_atom2.sync<LMPHostType>();
-      k_angle_atom3.sync<LMPHostType>();
+      atomKK->k_num_angle.sync<LMPHostType>();
+      atomKK->k_angle_type.sync<LMPHostType>();
+      atomKK->k_angle_atom1.sync<LMPHostType>();
+      atomKK->k_angle_atom2.sync<LMPHostType>();
+      atomKK->k_angle_atom3.sync<LMPHostType>();
     }
   }
 }
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index ae357e6fe4..e3c1bee956 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -21,11 +21,10 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 16384
+#define DELTA 10
 
 /* ---------------------------------------------------------------------- */
 
@@ -56,7 +55,8 @@ AtomVecAtomicKokkos::AtomVecAtomicKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp)
 
 void AtomVecAtomicKokkos::grow(int n)
 {
-  if (n == 0) nmax += DELTA;
+  int step = MAX(DELTA,nmax*0.01);
+  if (n == 0) nmax += step;
   else nmax = n;
   atomKK->nmax = nmax;
   if (nmax < 0 || nmax > MAXSMALLINT)
@@ -898,35 +898,22 @@ bigint AtomVecAtomicKokkos::memory_usage()
 
 void AtomVecAtomicKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
-  int nlocal = atom->nlocal;
-  int nall = atom->nlocal + atom->nghost;
-
-  // avoid unnecessary data transfer
-
-  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
-  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
-  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
-  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
-  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
-
   if (space == Device) {
-    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
   } else {
-    if (mask & X_MASK) k_x.sync<LMPHostType>();
-    if (mask & V_MASK) k_v.sync<LMPHostType>();
-    if (mask & F_MASK) k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
   }
 }
 
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index 6acd536dd8..825b141b8b 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -21,11 +21,10 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 16384
+#define DELTA 10
 
 /* ---------------------------------------------------------------------- */
 
@@ -57,7 +56,8 @@ AtomVecBondKokkos::AtomVecBondKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp)
 
 void AtomVecBondKokkos::grow(int n)
 {
-  if (n == 0) nmax += DELTA;
+  int step = MAX(DELTA,nmax*0.01);
+  if (n == 0) nmax += step;
   else nmax = n;
   atomKK->nmax = nmax;
   if (nmax < 0 || nmax > MAXSMALLINT)
@@ -1176,61 +1176,41 @@ bigint AtomVecBondKokkos::memory_usage()
 
 void AtomVecBondKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
-  int nlocal = atom->nlocal;
-  int nall = atom->nlocal + atom->nghost;
-
-  // avoid unnecessary data transfer
-
-  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
-  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
-  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
-  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
-  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
-  auto k_q = Kokkos::subview(atomKK->k_q,std::make_pair(0,nall));
-  auto k_molecule = Kokkos::subview(atomKK->k_molecule,std::make_pair(0,nall));
-  auto k_nspecial = Kokkos::subview(atomKK->k_nspecial,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_special = Kokkos::subview(atomKK->k_special,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_num_bond = Kokkos::subview(atomKK->k_num_bond,std::make_pair(0,nall));
-  auto k_bond_type = Kokkos::subview(atomKK->k_bond_type,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_bond_atom = Kokkos::subview(atomKK->k_bond_atom,std::make_pair(0,nall),Kokkos::ALL);
-
   if (space == Device) {
-    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
-    if (mask & MOLECULE_MASK) k_molecule.sync<LMPDeviceType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
+    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPDeviceType>();
     if (mask & SPECIAL_MASK) {
-      k_nspecial.sync<LMPDeviceType>();
-      k_special.sync<LMPDeviceType>();
+      atomKK->k_nspecial.sync<LMPDeviceType>();
+      atomKK->k_special.sync<LMPDeviceType>();
     }
     if (mask & BOND_MASK) {
-      k_num_bond.sync<LMPDeviceType>();
-      k_bond_type.sync<LMPDeviceType>();
-      k_bond_atom.sync<LMPDeviceType>();
+      atomKK->k_num_bond.sync<LMPDeviceType>();
+      atomKK->k_bond_type.sync<LMPDeviceType>();
+      atomKK->k_bond_atom.sync<LMPDeviceType>();
     }
   } else {
-    if (mask & X_MASK) k_x.sync<LMPHostType>();
-    if (mask & V_MASK) k_v.sync<LMPHostType>();
-    if (mask & F_MASK) k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
-    if (mask & MOLECULE_MASK) k_molecule.sync<LMPHostType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
+    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPHostType>();
     if (mask & SPECIAL_MASK) {
-      k_nspecial.sync<LMPHostType>();
-      k_special.sync<LMPHostType>();
+      atomKK->k_nspecial.sync<LMPHostType>();
+      atomKK->k_special.sync<LMPHostType>();
     }
     if (mask & BOND_MASK) {
-      k_num_bond.sync<LMPHostType>();
-      k_bond_type.sync<LMPHostType>();
-      k_bond_atom.sync<LMPHostType>();
+      atomKK->k_num_bond.sync<LMPHostType>();
+      atomKK->k_bond_type.sync<LMPHostType>();
+      atomKK->k_bond_atom.sync<LMPHostType>();
     }
   }
 }
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 807f733745..933e029aa4 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -21,11 +21,10 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 16384
+#define DELTA 10
 
 /* ---------------------------------------------------------------------- */
 
@@ -59,7 +58,8 @@ AtomVecChargeKokkos::AtomVecChargeKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp)
 
 void AtomVecChargeKokkos::grow(int n)
 {
-  if (n == 0) nmax += DELTA;
+  int step = MAX(DELTA,nmax*0.01);
+  if (n == 0) nmax += step;
   else nmax = n;
   atomKK->nmax = nmax;
   if (nmax < 0 || nmax > MAXSMALLINT)
@@ -1069,38 +1069,24 @@ bigint AtomVecChargeKokkos::memory_usage()
 
 void AtomVecChargeKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
-  int nlocal = atom->nlocal;
-  int nall = atom->nlocal + atom->nghost;
-
-  // avoid unnecessary data transfer
-
-  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
-  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
-  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
-  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
-  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
-  auto k_q = Kokkos::subview(atomKK->k_q,std::make_pair(0,nall));
-
   if (space == Device) {
-    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
-    if (mask & Q_MASK) k_q.sync<LMPDeviceType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
+    if (mask & Q_MASK) atomKK->k_q.sync<LMPDeviceType>();
   } else {
-    if (mask & X_MASK) k_x.sync<LMPHostType>();
-    if (mask & V_MASK) k_v.sync<LMPHostType>();
-    if (mask & F_MASK) k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
-    if (mask & Q_MASK) k_q.sync<LMPHostType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
+    if (mask & Q_MASK) atomKK->k_q.sync<LMPHostType>();
   }
 }
 
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index 64105eaff5..8da89a49ca 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -21,11 +21,10 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 16384
+#define DELTA 10
 
 /* ---------------------------------------------------------------------- */
 
@@ -61,7 +60,8 @@ AtomVecDPDKokkos::AtomVecDPDKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp)
 
 void AtomVecDPDKokkos::grow(int n)
 {
-  if (n == 0) nmax += DELTA;
+  int step = MAX(DELTA,nmax*0.01);
+  if (n == 0) nmax += step;
   else nmax = n;
   atomKK->nmax = nmax;
   if (nmax < 0 || nmax > MAXSMALLINT)
@@ -1857,62 +1857,40 @@ bigint AtomVecDPDKokkos::memory_usage()
 
 void AtomVecDPDKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
-  int nlocal = atom->nlocal;
-  int nall = atom->nlocal + atom->nghost;
-
-  // avoid unnecessary data transfer
-
-  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
-  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
-  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
-  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
-  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
-  auto k_rho = Kokkos::subview(atomKK->k_rho,std::make_pair(0,nall));
-  auto k_dpdTheta = Kokkos::subview(atomKK->k_dpdTheta,std::make_pair(0,nall));
-  auto k_uCond = Kokkos::subview(atomKK->k_uCond,std::make_pair(0,nall));
-  auto k_uMech = Kokkos::subview(atomKK->k_uMech,std::make_pair(0,nall));
-  auto k_uChem = Kokkos::subview(atomKK->k_uChem,std::make_pair(0,nall));
-  auto k_uCG = Kokkos::subview(atomKK->k_uCG,std::make_pair(0,nall));
-  auto k_uCGnew = Kokkos::subview(atomKK->k_uCGnew,std::make_pair(0,nall));
-  auto k_duChem = Kokkos::subview(atomKK->k_duChem,std::make_pair(0,nall));
-  auto k_dvector = Kokkos::subview(atomKK->k_dvector,std::make_pair(0,nall),Kokkos::ALL);
-
   if (space == Device) {
-    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
-    if (mask & DPDRHO_MASK) k_rho.sync<LMPDeviceType>();
-    if (mask & DPDTHETA_MASK) k_dpdTheta.sync<LMPDeviceType>();
-    if (mask & UCOND_MASK) k_uCond.sync<LMPDeviceType>();
-    if (mask & UMECH_MASK) k_uMech.sync<LMPDeviceType>();
-    if (mask & UCHEM_MASK) k_uChem.sync<LMPDeviceType>();
-    if (mask & UCG_MASK) k_uCG.sync<LMPDeviceType>();
-    if (mask & UCGNEW_MASK) k_uCGnew.sync<LMPDeviceType>();
-    if (mask & DUCHEM_MASK) k_duChem.sync<LMPDeviceType>();
-    if (mask & DVECTOR_MASK) k_dvector.sync<LMPDeviceType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
+    if (mask & DPDRHO_MASK) atomKK->k_rho.sync<LMPDeviceType>();
+    if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.sync<LMPDeviceType>();
+    if (mask & UCOND_MASK) atomKK->k_uCond.sync<LMPDeviceType>();
+    if (mask & UMECH_MASK) atomKK->k_uMech.sync<LMPDeviceType>();
+    if (mask & UCHEM_MASK) atomKK->k_uChem.sync<LMPDeviceType>();
+    if (mask & UCG_MASK) atomKK->k_uCG.sync<LMPDeviceType>();
+    if (mask & UCGNEW_MASK) atomKK->k_uCGnew.sync<LMPDeviceType>();
+    if (mask & DUCHEM_MASK) atomKK->k_duChem.sync<LMPDeviceType>();
+    if (mask & DVECTOR_MASK) atomKK->k_dvector.sync<LMPDeviceType>();
   } else {
-    if (mask & X_MASK) k_x.sync<LMPHostType>();
-    if (mask & V_MASK) k_v.sync<LMPHostType>();
-    if (mask & F_MASK) k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
-    if (mask & DPDRHO_MASK) k_rho.sync<LMPHostType>();
-    if (mask & DPDTHETA_MASK) k_dpdTheta.sync<LMPHostType>();
-    if (mask & UCOND_MASK) k_uCond.sync<LMPHostType>();
-    if (mask & UMECH_MASK) k_uMech.sync<LMPHostType>();
-    if (mask & UCHEM_MASK) k_uChem.sync<LMPHostType>();
-    if (mask & UCG_MASK) k_uCG.sync<LMPHostType>();
-    if (mask & UCGNEW_MASK) k_uCGnew.sync<LMPHostType>();
-    if (mask & DUCHEM_MASK) k_duChem.sync<LMPHostType>();
-    if (mask & DVECTOR_MASK) k_dvector.sync<LMPHostType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
+    if (mask & DPDRHO_MASK) atomKK->k_rho.sync<LMPHostType>();
+    if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.sync<LMPHostType>();
+    if (mask & UCOND_MASK) atomKK->k_uCond.sync<LMPHostType>();
+    if (mask & UMECH_MASK) atomKK->k_uMech.sync<LMPHostType>();
+    if (mask & UCHEM_MASK) atomKK->k_uChem.sync<LMPHostType>();
+    if (mask & UCG_MASK) atomKK->k_uCG.sync<LMPHostType>();
+    if (mask & UCGNEW_MASK) atomKK->k_uCGnew.sync<LMPHostType>();
+    if (mask & DUCHEM_MASK) atomKK->k_duChem.sync<LMPHostType>();
+    if (mask & DVECTOR_MASK) atomKK->k_dvector.sync<LMPHostType>();
   }
 }
 
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index f02a92d2f3..c07f3e0381 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -21,11 +21,10 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 16384
+#define DELTA 10
 
 /* ---------------------------------------------------------------------- */
 
@@ -59,7 +58,8 @@ AtomVecFullKokkos::AtomVecFullKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp)
 
 void AtomVecFullKokkos::grow(int n)
 {
-  if (n == 0) nmax += DELTA;
+  int step = MAX(DELTA,nmax*0.01);
+  if (n == 0) nmax += step;
   else nmax = n;
   atomKK->nmax = nmax;
   if (nmax < 0 || nmax > MAXSMALLINT)
@@ -1652,126 +1652,89 @@ bigint AtomVecFullKokkos::memory_usage()
 
 void AtomVecFullKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
-  int nlocal = atom->nlocal;
-  int nall = atom->nlocal + atom->nghost;
-
-  // avoid unnecessary data transfer
-
-  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
-  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
-  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
-  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
-  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
-  auto k_q = Kokkos::subview(atomKK->k_q,std::make_pair(0,nall));
-  auto k_molecule = Kokkos::subview(atomKK->k_molecule,std::make_pair(0,nall));
-  auto k_nspecial = Kokkos::subview(atomKK->k_nspecial,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_special = Kokkos::subview(atomKK->k_special,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_num_bond = Kokkos::subview(atomKK->k_num_bond,std::make_pair(0,nall));
-  auto k_bond_type = Kokkos::subview(atomKK->k_bond_type,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_bond_atom = Kokkos::subview(atomKK->k_bond_atom,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_num_angle = Kokkos::subview(atomKK->k_num_angle,std::make_pair(0,nall));
-  auto k_angle_type = Kokkos::subview(atomKK->k_angle_type,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_angle_atom1 = Kokkos::subview(atomKK->k_angle_atom1,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_angle_atom2 = Kokkos::subview(atomKK->k_angle_atom2,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_angle_atom3 = Kokkos::subview(atomKK->k_angle_atom3,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_num_dihedral = Kokkos::subview(atomKK->k_num_dihedral,std::make_pair(0,nall));
-  auto k_dihedral_type = Kokkos::subview(atomKK->k_dihedral_type,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_dihedral_atom1 = Kokkos::subview(atomKK->k_dihedral_atom1,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_dihedral_atom2 = Kokkos::subview(atomKK->k_dihedral_atom2,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_dihedral_atom3 = Kokkos::subview(atomKK->k_dihedral_atom3,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_dihedral_atom4 = Kokkos::subview(atomKK->k_dihedral_atom4,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_num_improper = Kokkos::subview(atomKK->k_num_improper,std::make_pair(0,nall));
-  auto k_improper_type = Kokkos::subview(atomKK->k_improper_type,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_improper_atom1 = Kokkos::subview(atomKK->k_improper_atom1,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_improper_atom2 = Kokkos::subview(atomKK->k_improper_atom2,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_improper_atom3 = Kokkos::subview(atomKK->k_improper_atom3,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_improper_atom4 = Kokkos::subview(atomKK->k_improper_atom4,std::make_pair(0,nall),Kokkos::ALL);
-
   if (space == Device) {
-    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
-    if (mask & Q_MASK) k_q.sync<LMPDeviceType>();
-    if (mask & MOLECULE_MASK) k_molecule.sync<LMPDeviceType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
+    if (mask & Q_MASK) atomKK->k_q.sync<LMPDeviceType>();
+    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPDeviceType>();
     if (mask & SPECIAL_MASK) {
-      k_nspecial.sync<LMPDeviceType>();
-      k_special.sync<LMPDeviceType>();
+      atomKK->k_nspecial.sync<LMPDeviceType>();
+      atomKK->k_special.sync<LMPDeviceType>();
     }
     if (mask & BOND_MASK) {
-      k_num_bond.sync<LMPDeviceType>();
-      k_bond_type.sync<LMPDeviceType>();
-      k_bond_atom.sync<LMPDeviceType>();
+      atomKK->k_num_bond.sync<LMPDeviceType>();
+      atomKK->k_bond_type.sync<LMPDeviceType>();
+      atomKK->k_bond_atom.sync<LMPDeviceType>();
     }
     if (mask & ANGLE_MASK) {
-      k_num_angle.sync<LMPDeviceType>();
-      k_angle_type.sync<LMPDeviceType>();
-      k_angle_atom1.sync<LMPDeviceType>();
-      k_angle_atom2.sync<LMPDeviceType>();
-      k_angle_atom3.sync<LMPDeviceType>();
+      atomKK->k_num_angle.sync<LMPDeviceType>();
+      atomKK->k_angle_type.sync<LMPDeviceType>();
+      atomKK->k_angle_atom1.sync<LMPDeviceType>();
+      atomKK->k_angle_atom2.sync<LMPDeviceType>();
+      atomKK->k_angle_atom3.sync<LMPDeviceType>();
     }
     if (mask & DIHEDRAL_MASK) {
-      k_num_dihedral.sync<LMPDeviceType>();
-      k_dihedral_type.sync<LMPDeviceType>();
-      k_dihedral_atom1.sync<LMPDeviceType>();
-      k_dihedral_atom2.sync<LMPDeviceType>();
-      k_dihedral_atom3.sync<LMPDeviceType>();
-      k_dihedral_atom4.sync<LMPDeviceType>();
+      atomKK->k_num_dihedral.sync<LMPDeviceType>();
+      atomKK->k_dihedral_type.sync<LMPDeviceType>();
+      atomKK->k_dihedral_atom1.sync<LMPDeviceType>();
+      atomKK->k_dihedral_atom2.sync<LMPDeviceType>();
+      atomKK->k_dihedral_atom3.sync<LMPDeviceType>();
+      atomKK->k_dihedral_atom4.sync<LMPDeviceType>();
     }
     if (mask & IMPROPER_MASK) {
-      k_num_improper.sync<LMPDeviceType>();
-      k_improper_type.sync<LMPDeviceType>();
-      k_improper_atom1.sync<LMPDeviceType>();
-      k_improper_atom2.sync<LMPDeviceType>();
-      k_improper_atom3.sync<LMPDeviceType>();
-      k_improper_atom4.sync<LMPDeviceType>();
+      atomKK->k_num_improper.sync<LMPDeviceType>();
+      atomKK->k_improper_type.sync<LMPDeviceType>();
+      atomKK->k_improper_atom1.sync<LMPDeviceType>();
+      atomKK->k_improper_atom2.sync<LMPDeviceType>();
+      atomKK->k_improper_atom3.sync<LMPDeviceType>();
+      atomKK->k_improper_atom4.sync<LMPDeviceType>();
     }
   } else {
-    if (mask & X_MASK) k_x.sync<LMPHostType>();
-    if (mask & V_MASK) k_v.sync<LMPHostType>();
-    if (mask & F_MASK) k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
-    if (mask & Q_MASK) k_q.sync<LMPHostType>();
-    if (mask & MOLECULE_MASK) k_molecule.sync<LMPHostType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
+    if (mask & Q_MASK) atomKK->k_q.sync<LMPHostType>();
+    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPHostType>();
     if (mask & SPECIAL_MASK) {
-      k_nspecial.sync<LMPHostType>();
-      k_special.sync<LMPHostType>();
+      atomKK->k_nspecial.sync<LMPHostType>();
+      atomKK->k_special.sync<LMPHostType>();
     }
     if (mask & BOND_MASK) {
-      k_num_bond.sync<LMPHostType>();
-      k_bond_type.sync<LMPHostType>();
-      k_bond_atom.sync<LMPHostType>();
+      atomKK->k_num_bond.sync<LMPHostType>();
+      atomKK->k_bond_type.sync<LMPHostType>();
+      atomKK->k_bond_atom.sync<LMPHostType>();
     }
     if (mask & ANGLE_MASK) {
-      k_num_angle.sync<LMPHostType>();
-      k_angle_type.sync<LMPHostType>();
-      k_angle_atom1.sync<LMPHostType>();
-      k_angle_atom2.sync<LMPHostType>();
-      k_angle_atom3.sync<LMPHostType>();
+      atomKK->k_num_angle.sync<LMPHostType>();
+      atomKK->k_angle_type.sync<LMPHostType>();
+      atomKK->k_angle_atom1.sync<LMPHostType>();
+      atomKK->k_angle_atom2.sync<LMPHostType>();
+      atomKK->k_angle_atom3.sync<LMPHostType>();
     }
     if (mask & DIHEDRAL_MASK) {
-      k_num_dihedral.sync<LMPHostType>();
-      k_dihedral_type.sync<LMPHostType>();
-      k_dihedral_atom1.sync<LMPHostType>();
-      k_dihedral_atom2.sync<LMPHostType>();
-      k_dihedral_atom3.sync<LMPHostType>();
-      k_dihedral_atom4.sync<LMPHostType>();
+      atomKK->k_num_dihedral.sync<LMPHostType>();
+      atomKK->k_dihedral_type.sync<LMPHostType>();
+      atomKK->k_dihedral_atom1.sync<LMPHostType>();
+      atomKK->k_dihedral_atom2.sync<LMPHostType>();
+      atomKK->k_dihedral_atom3.sync<LMPHostType>();
+      atomKK->k_dihedral_atom4.sync<LMPHostType>();
     }
     if (mask & IMPROPER_MASK) {
-      k_num_improper.sync<LMPHostType>();
-      k_improper_type.sync<LMPHostType>();
-      k_improper_atom1.sync<LMPHostType>();
-      k_improper_atom2.sync<LMPHostType>();
-      k_improper_atom3.sync<LMPHostType>();
-      k_improper_atom4.sync<LMPHostType>();
+      atomKK->k_num_improper.sync<LMPHostType>();
+      atomKK->k_improper_type.sync<LMPHostType>();
+      atomKK->k_improper_atom1.sync<LMPHostType>();
+      atomKK->k_improper_atom2.sync<LMPHostType>();
+      atomKK->k_improper_atom3.sync<LMPHostType>();
+      atomKK->k_improper_atom4.sync<LMPHostType>();
     }
   }
 }
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index 25ef6f0c7e..f832cddce2 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -21,11 +21,10 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 16384
+#define DELTA 10
 
 /* ---------------------------------------------------------------------- */
 
@@ -59,7 +58,8 @@ AtomVecMolecularKokkos::AtomVecMolecularKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp)
 
 void AtomVecMolecularKokkos::grow(int n)
 {
-  if (n == 0) nmax += DELTA;
+  int step = MAX(DELTA,nmax*0.01);
+  if (n == 0) nmax += step;
   else nmax = n;
   atomKK->nmax = nmax;
   if (nmax < 0 || nmax > MAXSMALLINT)
@@ -2050,123 +2050,87 @@ bigint AtomVecMolecularKokkos::memory_usage()
 
 void AtomVecMolecularKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
-  int nlocal = atom->nlocal;
-  int nall = atom->nlocal + atom->nghost;
-
-  // avoid unnecessary data transfer
-
-  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
-  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
-  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
-  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
-  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
-  auto k_molecule = Kokkos::subview(atomKK->k_molecule,std::make_pair(0,nall));
-  auto k_nspecial = Kokkos::subview(atomKK->k_nspecial,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_special = Kokkos::subview(atomKK->k_special,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_num_bond = Kokkos::subview(atomKK->k_num_bond,std::make_pair(0,nall));
-  auto k_bond_type = Kokkos::subview(atomKK->k_bond_type,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_bond_atom = Kokkos::subview(atomKK->k_bond_atom,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_num_angle = Kokkos::subview(atomKK->k_num_angle,std::make_pair(0,nall));
-  auto k_angle_type = Kokkos::subview(atomKK->k_angle_type,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_angle_atom1 = Kokkos::subview(atomKK->k_angle_atom1,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_angle_atom2 = Kokkos::subview(atomKK->k_angle_atom2,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_angle_atom3 = Kokkos::subview(atomKK->k_angle_atom3,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_num_dihedral = Kokkos::subview(atomKK->k_num_dihedral,std::make_pair(0,nall));
-  auto k_dihedral_type = Kokkos::subview(atomKK->k_dihedral_type,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_dihedral_atom1 = Kokkos::subview(atomKK->k_dihedral_atom1,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_dihedral_atom2 = Kokkos::subview(atomKK->k_dihedral_atom2,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_dihedral_atom3 = Kokkos::subview(atomKK->k_dihedral_atom3,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_dihedral_atom4 = Kokkos::subview(atomKK->k_dihedral_atom4,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_num_improper = Kokkos::subview(atomKK->k_num_improper,std::make_pair(0,nall));
-  auto k_improper_type = Kokkos::subview(atomKK->k_improper_type,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_improper_atom1 = Kokkos::subview(atomKK->k_improper_atom1,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_improper_atom2 = Kokkos::subview(atomKK->k_improper_atom2,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_improper_atom3 = Kokkos::subview(atomKK->k_improper_atom3,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_improper_atom4 = Kokkos::subview(atomKK->k_improper_atom4,std::make_pair(0,nall),Kokkos::ALL);
-
   if (space == Device) {
-    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
-    if (mask & MOLECULE_MASK) k_molecule.sync<LMPDeviceType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
+    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPDeviceType>();
     if (mask & SPECIAL_MASK) {
-      k_nspecial.sync<LMPDeviceType>();
-      k_special.sync<LMPDeviceType>();
+      atomKK->k_nspecial.sync<LMPDeviceType>();
+      atomKK->k_special.sync<LMPDeviceType>();
     }
     if (mask & BOND_MASK) {
-      k_num_bond.sync<LMPDeviceType>();
-      k_bond_type.sync<LMPDeviceType>();
-      k_bond_atom.sync<LMPDeviceType>();
+      atomKK->k_num_bond.sync<LMPDeviceType>();
+      atomKK->k_bond_type.sync<LMPDeviceType>();
+      atomKK->k_bond_atom.sync<LMPDeviceType>();
     }
     if (mask & ANGLE_MASK) {
-      k_num_angle.sync<LMPDeviceType>();
-      k_angle_type.sync<LMPDeviceType>();
-      k_angle_atom1.sync<LMPDeviceType>();
-      k_angle_atom2.sync<LMPDeviceType>();
-      k_angle_atom3.sync<LMPDeviceType>();
+      atomKK->k_num_angle.sync<LMPDeviceType>();
+      atomKK->k_angle_type.sync<LMPDeviceType>();
+      atomKK->k_angle_atom1.sync<LMPDeviceType>();
+      atomKK->k_angle_atom2.sync<LMPDeviceType>();
+      atomKK->k_angle_atom3.sync<LMPDeviceType>();
     }
     if (mask & DIHEDRAL_MASK) {
-      k_num_dihedral.sync<LMPDeviceType>();
-      k_dihedral_type.sync<LMPDeviceType>();
-      k_dihedral_atom1.sync<LMPDeviceType>();
-      k_dihedral_atom2.sync<LMPDeviceType>();
-      k_dihedral_atom3.sync<LMPDeviceType>();
-      k_dihedral_atom4.sync<LMPDeviceType>();
+      atomKK->k_num_dihedral.sync<LMPDeviceType>();
+      atomKK->k_dihedral_type.sync<LMPDeviceType>();
+      atomKK->k_dihedral_atom1.sync<LMPDeviceType>();
+      atomKK->k_dihedral_atom2.sync<LMPDeviceType>();
+      atomKK->k_dihedral_atom3.sync<LMPDeviceType>();
+      atomKK->k_dihedral_atom4.sync<LMPDeviceType>();
     }
     if (mask & IMPROPER_MASK) {
-      k_num_improper.sync<LMPDeviceType>();
-      k_improper_type.sync<LMPDeviceType>();
-      k_improper_atom1.sync<LMPDeviceType>();
-      k_improper_atom2.sync<LMPDeviceType>();
-      k_improper_atom3.sync<LMPDeviceType>();
-      k_improper_atom4.sync<LMPDeviceType>();
+      atomKK->k_num_improper.sync<LMPDeviceType>();
+      atomKK->k_improper_type.sync<LMPDeviceType>();
+      atomKK->k_improper_atom1.sync<LMPDeviceType>();
+      atomKK->k_improper_atom2.sync<LMPDeviceType>();
+      atomKK->k_improper_atom3.sync<LMPDeviceType>();
+      atomKK->k_improper_atom4.sync<LMPDeviceType>();
     }
   } else {
-    if (mask & X_MASK) k_x.sync<LMPHostType>();
-    if (mask & V_MASK) k_v.sync<LMPHostType>();
-    if (mask & F_MASK) k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
-    if (mask & MOLECULE_MASK) k_molecule.sync<LMPHostType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
+    if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPHostType>();
     if (mask & SPECIAL_MASK) {
-      k_nspecial.sync<LMPHostType>();
-      k_special.sync<LMPHostType>();
+      atomKK->k_nspecial.sync<LMPHostType>();
+      atomKK->k_special.sync<LMPHostType>();
     }
     if (mask & BOND_MASK) {
-      k_num_bond.sync<LMPHostType>();
-      k_bond_type.sync<LMPHostType>();
-      k_bond_atom.sync<LMPHostType>();
+      atomKK->k_num_bond.sync<LMPHostType>();
+      atomKK->k_bond_type.sync<LMPHostType>();
+      atomKK->k_bond_atom.sync<LMPHostType>();
     }
     if (mask & ANGLE_MASK) {
-      k_num_angle.sync<LMPHostType>();
-      k_angle_type.sync<LMPHostType>();
-      k_angle_atom1.sync<LMPHostType>();
-      k_angle_atom2.sync<LMPHostType>();
-      k_angle_atom3.sync<LMPHostType>();
+      atomKK->k_num_angle.sync<LMPHostType>();
+      atomKK->k_angle_type.sync<LMPHostType>();
+      atomKK->k_angle_atom1.sync<LMPHostType>();
+      atomKK->k_angle_atom2.sync<LMPHostType>();
+      atomKK->k_angle_atom3.sync<LMPHostType>();
     }
     if (mask & DIHEDRAL_MASK) {
-      k_num_dihedral.sync<LMPHostType>();
-      k_dihedral_type.sync<LMPHostType>();
-      k_dihedral_atom1.sync<LMPHostType>();
-      k_dihedral_atom2.sync<LMPHostType>();
-      k_dihedral_atom3.sync<LMPHostType>();
-      k_dihedral_atom4.sync<LMPHostType>();
+      atomKK->k_num_dihedral.sync<LMPHostType>();
+      atomKK->k_dihedral_type.sync<LMPHostType>();
+      atomKK->k_dihedral_atom1.sync<LMPHostType>();
+      atomKK->k_dihedral_atom2.sync<LMPHostType>();
+      atomKK->k_dihedral_atom3.sync<LMPHostType>();
+      atomKK->k_dihedral_atom4.sync<LMPHostType>();
     }
     if (mask & IMPROPER_MASK) {
-      k_num_improper.sync<LMPHostType>();
-      k_improper_type.sync<LMPHostType>();
-      k_improper_atom1.sync<LMPHostType>();
-      k_improper_atom2.sync<LMPHostType>();
-      k_improper_atom3.sync<LMPHostType>();
-      k_improper_atom4.sync<LMPHostType>();
+      atomKK->k_num_improper.sync<LMPHostType>();
+      atomKK->k_improper_type.sync<LMPHostType>();
+      atomKK->k_improper_atom1.sync<LMPHostType>();
+      atomKK->k_improper_atom2.sync<LMPHostType>();
+      atomKK->k_improper_atom3.sync<LMPHostType>();
+      atomKK->k_improper_atom4.sync<LMPHostType>();
     }
   }
 }
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index df86cacccc..17c2e8d804 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -27,11 +27,10 @@
 #include "memory.h"
 #include "error.h"
 #include "memory_kokkos.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 
-#define DELTA 16384
+#define DELTA 10
 
 static const double MY_PI  = 3.14159265358979323846; // pi
 
@@ -94,7 +93,8 @@ void AtomVecSphereKokkos::init()
 
 void AtomVecSphereKokkos::grow(int n)
 {
-  if (n == 0) nmax += DELTA;
+  int step = MAX(DELTA,nmax*0.01);
+  if (n == 0) nmax += step;
   else nmax = n;
   atom->nmax = nmax;
   if (nmax < 0 || nmax > MAXSMALLINT)
@@ -2792,47 +2792,30 @@ bigint AtomVecSphereKokkos::memory_usage()
 
 void AtomVecSphereKokkos::sync(ExecutionSpace space, unsigned int mask)
 {
-  int nlocal = atom->nlocal;
-  int nall = atom->nlocal + atom->nghost;
-
-  // avoid unnecessary data transfer
-
-  auto k_x = Kokkos::subview(atomKK->k_x,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_v = Kokkos::subview(atomKK->k_v,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_f = Kokkos::subview(atomKK->k_f,std::make_pair(0,(!force || force->newton)?nall:nlocal),Kokkos::ALL);
-  auto k_tag = Kokkos::subview(atomKK->k_tag,std::make_pair(0,nall));
-  auto k_type = Kokkos::subview(atomKK->k_type,std::make_pair(0,nall));
-  auto k_mask = Kokkos::subview(atomKK->k_mask,std::make_pair(0,nall));
-  auto k_image = Kokkos::subview(atomKK->k_image,std::make_pair(0,nall));
-  auto k_radius = Kokkos::subview(atomKK->k_radius,std::make_pair(0,nall));
-  auto k_rmass = Kokkos::subview(atomKK->k_rmass,std::make_pair(0,nall));
-  auto k_omega = Kokkos::subview(atomKK->k_omega,std::make_pair(0,nall),Kokkos::ALL);
-  auto k_torque = Kokkos::subview(atomKK->k_torque,std::make_pair(0,nall),Kokkos::ALL);
-
   if (space == Device) {
-    if (mask & X_MASK) k_x.sync<LMPDeviceType>();
-    if (mask & V_MASK) k_v.sync<LMPDeviceType>();
-    if (mask & F_MASK) k_f.sync<LMPDeviceType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPDeviceType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPDeviceType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPDeviceType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPDeviceType>();
-    if (mask & RADIUS_MASK) k_radius.sync<LMPDeviceType>();
-    if (mask & RMASS_MASK) k_rmass.sync<LMPDeviceType>();
-    if (mask & OMEGA_MASK) k_omega.sync<LMPDeviceType>();
-    if (mask & TORQUE_MASK) k_torque.sync<LMPDeviceType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
+    if (mask & RADIUS_MASK) atomKK->k_radius.sync<LMPDeviceType>();
+    if (mask & RMASS_MASK) atomKK->k_rmass.sync<LMPDeviceType>();
+    if (mask & OMEGA_MASK) atomKK->k_omega.sync<LMPDeviceType>();
+    if (mask & TORQUE_MASK) atomKK->k_torque.sync<LMPDeviceType>();
   } else {
-    if (mask & X_MASK) k_x.sync<LMPHostType>();
-    if (mask & V_MASK) k_v.sync<LMPHostType>();
-    if (mask & F_MASK) k_f.sync<LMPHostType>();
-    if (mask & TAG_MASK) k_tag.sync<LMPHostType>();
-    if (mask & TYPE_MASK) k_type.sync<LMPHostType>();
-    if (mask & MASK_MASK) k_mask.sync<LMPHostType>();
-    if (mask & IMAGE_MASK) k_image.sync<LMPHostType>();
-    if (mask & RADIUS_MASK) k_radius.sync<LMPHostType>();
-    if (mask & RMASS_MASK) k_rmass.sync<LMPHostType>();
-    if (mask & OMEGA_MASK) k_omega.sync<LMPHostType>();
-    if (mask & TORQUE_MASK) k_torque.sync<LMPHostType>();
+    if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
+    if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
+    if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
+    if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
+    if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
+    if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
+    if (mask & RADIUS_MASK) atomKK->k_radius.sync<LMPHostType>();
+    if (mask & RMASS_MASK) atomKK->k_rmass.sync<LMPHostType>();
+    if (mask & OMEGA_MASK) atomKK->k_omega.sync<LMPHostType>();
+    if (mask & TORQUE_MASK) atomKK->k_torque.sync<LMPHostType>();
   }
 }
 

From 073f0034707d5babc4effb4507f81ff296e732bd Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 9 Apr 2019 15:17:40 -0600
Subject: [PATCH 063/760] Doc tweak

---
 doc/src/Speed_kokkos.txt | 30 ++++++++++++++++--------------
 doc/src/package.txt      | 27 ++++++++++++++-------------
 2 files changed, 30 insertions(+), 27 deletions(-)

diff --git a/doc/src/Speed_kokkos.txt b/doc/src/Speed_kokkos.txt
index 23155cd540..fd33491253 100644
--- a/doc/src/Speed_kokkos.txt
+++ b/doc/src/Speed_kokkos.txt
@@ -46,7 +46,7 @@ software version 7.5 or later must be installed on your system. See
 the discussion for the "GPU package"_Speed_gpu.html for details of how
 to check and do this.
 
-NOTE: Kokkos with CUDA currently implicitly assumes, that the MPI
+NOTE: Kokkos with CUDA currently implicitly assumes that the MPI
 library is CUDA-aware and has support for GPU-direct. This is not
 always the case, especially when using pre-compiled MPI libraries
 provided by a Linux distribution. This is not a problem when using
@@ -207,19 +207,21 @@ supports.
 
 [Running on GPUs:]
 
-Use the "-k" "command-line switch"_Run_options.html to
-specify the number of GPUs per node. Typically the -np setting of the
-mpirun command should set the number of MPI tasks/node to be equal to
-the number of physical GPUs on the node.  You can assign multiple MPI
-tasks to the same GPU with the KOKKOS package, but this is usually
-only faster if significant portions of the input script have not
-been ported to use Kokkos. Using CUDA MPS is recommended in this
-scenario. Using a CUDA-aware MPI library with support for GPU-direct
-is highly recommended. GPU-direct use can be avoided by using
-"-pk kokkos gpu/direct no"_package.html.
-As above for multi-core CPUs (and no GPU), if N is the number of
-physical cores/node, then the number of MPI tasks/node should not
-exceed N.
+Use the "-k" "command-line switch"_Run_options.html to specify the 
+number of GPUs per node. Typically the -np setting of the mpirun command 
+should set the number of MPI tasks/node to be equal to the number of 
+physical GPUs on the node. You can assign multiple MPI tasks to the same 
+GPU with the KOKKOS package, but this is usually only faster if some 
+portions of the input script have not been ported to use Kokkos. In this 
+case, also packing/unpacking communication buffers on the host may give 
+speedup (see the KOKKOS "package"_package.html command). Using CUDA MPS 
+is recommended in this scenario.
+
+Using a CUDA-aware MPI library with 
+support for GPU-direct is highly recommended. GPU-direct use can be 
+avoided by using "-pk kokkos gpu/direct no"_package.html. As above for 
+multi-core CPUs (and no GPU), if N is the number of physical cores/node, 
+then the number of MPI tasks/node should not exceed N.
 
 -k on g Ng :pre
 
diff --git a/doc/src/package.txt b/doc/src/package.txt
index b6759bf2e9..2f17b2c7f3 100644
--- a/doc/src/package.txt
+++ b/doc/src/package.txt
@@ -490,10 +490,10 @@ are rebuilt. The data is only for atoms that migrate to new processors.
 "Forward" communication happens every timestep. "Reverse" communication 
 happens every timestep if the {newton} option is on. The data is for 
 atom coordinates and any other atom properties that needs to be updated 
-for ghost atoms owned by each processor. 
+for ghost atoms owned by each processor.
 
 The {comm} keyword is simply a short-cut to set the same value for both 
-the {comm/exchange} and {comm/forward} and {comm/reverse} keywords. 
+the {comm/exchange} and {comm/forward} and {comm/reverse} keywords.
 
 The value options for all 3 keywords are {no} or {host} or {device}. A 
 value of {no} means to use the standard non-KOKKOS method of 
@@ -501,26 +501,26 @@ packing/unpacking data for the communication. A value of {host} means to
 use the host, typically a multi-core CPU, and perform the 
 packing/unpacking in parallel with threads. A value of {device} means to 
 use the device, typically a GPU, to perform the packing/unpacking 
-operation. 
+operation.
 
 The optimal choice for these keywords depends on the input script and 
 the hardware used. The {no} value is useful for verifying that the 
 Kokkos-based {host} and {device} values are working correctly. It is the 
-default when running on CPUs since it is usually the fastest. 
+default when running on CPUs since it is usually the fastest.
 
 When running on CPUs or Xeon Phi, the {host} and {device} values work 
 identically. When using GPUs, the {device} value is the default since it 
 will typically be optimal if all of your styles used in your input 
 script are supported by the KOKKOS package. In this case data can stay 
 on the GPU for many timesteps without being moved between the host and 
-GPU, if you use the {device} value. This requires that your MPI is able 
-to access GPU memory directly. Currently that is true for OpenMPI 1.8 
-(or later versions), Mvapich2 1.9 (or later), and CrayMPI. If your 
-script uses styles (e.g. fixes) which are not yet supported by the 
-KOKKOS package, then data has to be move between the host and device 
-anyway, so it is typically faster to let the host handle communication, 
-by using the {host} value. Using {host} instead of {no} will enable use 
-of multiple threads to pack/unpack communicated data. 
+GPU, if you use the {device} value. If your script uses styles (e.g. 
+fixes) which are not yet supported by the KOKKOS package, then data has 
+to be move between the host and device anyway, so it is typically faster 
+to let the host handle communication, by using the {host} value. Using 
+{host} instead of {no} will enable use of multiple threads to 
+pack/unpack communicated data. When running small systems on a GPU, 
+performing the exchange pack/unpack on the host CPU can give speedup 
+since it reduces the number of CUDA kernel launches.
 
 The {gpu/direct} keyword chooses whether GPU-direct will be used. When 
 this keyword is set to {on}, buffers in GPU memory are passed directly 
@@ -533,7 +533,8 @@ the {gpu/direct} keyword is automatically set to {off} by default. When
 the {gpu/direct} keyword is set to {off} while any of the {comm} 
 keywords are set to {device}, the value for these {comm} keywords will 
 be automatically changed to {host}. This setting has no effect if not 
-running on GPUs.
+running on GPUs. GPU-direct is available for OpenMPI 1.8 (or later 
+versions), Mvapich2 1.9 (or later), and CrayMPI.
 
 :line
 

From cf35ebe5fa1ca153cf1cf08aa8ee0b4cfb88d47c Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 9 Apr 2019 16:17:37 -0600
Subject: [PATCH 064/760] Revert optimization that is causing regression tests
 to fail

---
 src/KOKKOS/comm_kokkos.cpp | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index c496065ea0..52829356d9 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -637,9 +637,8 @@ void CommKokkos::exchange_device()
             k_exchange_copylist.h_view(i) = -1;
         }
 
-        auto k_exchange_copylist_short = Kokkos::subview(k_exchange_copylist,k_count.h_view());
-        k_exchange_copylist_short.template modify<LMPHostType>();
-        k_exchange_copylist_short.template sync<DeviceType>();
+        k_exchange_copylist.modify<LMPHostType>();
+        k_exchange_copylist.sync<DeviceType>();
         nsend = k_count.h_view();
         if (nsend > maxsend) grow_send_kokkos(nsend,1);
         nsend =

From e4e2249b637d00dd0f0e524da20dd5ddf69d947c Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 10 Apr 2019 10:17:14 -0600
Subject: [PATCH 065/760] Fix issue in comm_kokkos

---
 src/KOKKOS/comm_kokkos.cpp | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 52829356d9..87986a9ca9 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -617,8 +617,9 @@ void CommKokkos::exchange_device()
 
           k_count.sync<LMPHostType>();
           if (k_count.h_view()>=k_exchange_sendlist.h_view.extent(0)) {
-            k_exchange_sendlist.resize(k_count.h_view()*1.1);
-            k_exchange_copylist.resize(k_count.h_view()*1.1);
+            k_exchange_lists.resize(2,k_count.h_view()*1.1);
+            k_exchange_sendlist = Kokkos::subview(k_exchange_lists,0,Kokkos::ALL);
+            k_exchange_copylist = Kokkos::subview(k_exchange_lists,1,Kokkos::ALL);
             k_count.h_view()=k_exchange_sendlist.h_view.extent(0);
           }
         }

From 62bfd300f0a7ea8ee5efb2324f42affed303c481 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= <erozic@zoho.eu>
Date: Tue, 16 Apr 2019 13:43:02 +0200
Subject: [PATCH 066/760] Gitignore update

---
 src/.gitignore | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/.gitignore b/src/.gitignore
index 9670d1ca20..00fff20131 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -760,6 +760,8 @@
 /pair_comb3.h
 /pair_colloid.cpp
 /pair_colloid.h
+/pair_cosine_squared.cpp
+/pair_cosine_squared.h
 /pair_coul_diel.cpp
 /pair_coul_diel.h
 /pair_coul_long.cpp

From c55009a0ac6314d65fa172de64108aa129788929 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Tue, 16 Apr 2019 23:30:25 -0500
Subject: [PATCH 067/760] Enabled neighbor list build on the device with
 pair_style hybrid and hybrid/overlay

---
 lib/gpu/lal_base_atomic.cpp |  6 ++++++
 lib/gpu/lal_base_charge.cpp |  6 ++++++
 lib/gpu/lal_base_dipole.cpp |  6 ++++++
 lib/gpu/lal_base_dpd.cpp    |  6 ++++++
 lib/gpu/lal_base_three.cpp  |  6 ++++++
 lib/gpu/lal_device.cpp      | 43 ++++++++++++++++++++++++++++---------
 lib/gpu/lal_device.h        |  7 ++++++
 src/GPU/fix_gpu.cpp         | 27 +++++++++--------------
 8 files changed, 80 insertions(+), 27 deletions(-)

diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp
index e59dae1a6f..3d47df8a92 100644
--- a/lib/gpu/lal_base_atomic.cpp
+++ b/lib/gpu/lal_base_atomic.cpp
@@ -70,6 +70,12 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall,
   if (success!=0)
     return success;
 
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,false,_threads_per_atom);
+
+  if (success!=0)
+    return success;
+
   ucl_device=device->gpu;
   atom=&device->atom;
 
diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp
index c6341f7d57..94e7502c55 100644
--- a/lib/gpu/lal_base_charge.cpp
+++ b/lib/gpu/lal_base_charge.cpp
@@ -71,6 +71,12 @@ int BaseChargeT::init_atomic(const int nlocal, const int nall,
   if (success!=0)
     return success;
 
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,false,_threads_per_atom);
+
+  if (success!=0)
+    return success;
+
   ucl_device=device->gpu;
   atom=&device->atom;
 
diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp
index 478f0092c7..b2a41f10cf 100644
--- a/lib/gpu/lal_base_dipole.cpp
+++ b/lib/gpu/lal_base_dipole.cpp
@@ -72,6 +72,12 @@ int BaseDipoleT::init_atomic(const int nlocal, const int nall,
   if (success!=0)
     return success;
 
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,false,_threads_per_atom);
+
+  if (success!=0)
+    return success;
+
   ucl_device=device->gpu;
   atom=&device->atom;
 
diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp
index 941f463b14..3f71c820c7 100644
--- a/lib/gpu/lal_base_dpd.cpp
+++ b/lib/gpu/lal_base_dpd.cpp
@@ -71,6 +71,12 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall,
   if (success!=0)
     return success;
 
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,false,_threads_per_atom);
+
+  if (success!=0)
+    return success;
+
   ucl_device=device->gpu;
   atom=&device->atom;
 
diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp
index aa77a48c66..ba28d697cc 100644
--- a/lib/gpu/lal_base_three.cpp
+++ b/lib/gpu/lal_base_three.cpp
@@ -84,6 +84,12 @@ int BaseThreeT::init_three(const int nlocal, const int nall,
   if (success!=0)
     return success;
 
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,false,_threads_per_atom);
+
+  if (success!=0)
+    return success;
+
   ucl_device=device->gpu;
   atom=&device->atom;
 
diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp
index 9397f3c6c5..411e19a78a 100644
--- a/lib/gpu/lal_device.cpp
+++ b/lib/gpu/lal_device.cpp
@@ -301,16 +301,6 @@ int DeviceT::init(Answer<numtyp,acctyp> &ans, const bool charge,
   if (!ans.init(ef_nlocal,charge,rot,*gpu))
     return -3;
 
-  if (!nbor->init(&_neighbor_shared,ef_nlocal,host_nlocal,max_nbors,maxspecial,
-                  *gpu,gpu_nbor,gpu_host,pre_cut, _block_cell_2d,
-                  _block_cell_id, _block_nbor_build, threads_per_atom,
-                  _warp_size, _time_device, compile_string()))
-    return -3;
-  if (_cell_size<0.0)
-    nbor->cell_size(cell_size,cell_size);
-  else
-    nbor->cell_size(_cell_size,cell_size);
-
   _init_count++;
   return 0;
 }
@@ -338,6 +328,39 @@ int DeviceT::init(Answer<numtyp,acctyp> &ans, const int nlocal,
   return 0;
 }
 
+template <class numtyp, class acctyp>
+int DeviceT::init_nbor(Neighbor *nbor, const int nlocal,
+                  const int host_nlocal, const int nall,
+                  const int maxspecial, const int gpu_host,
+                  const int max_nbors, const double cell_size,
+                  const bool pre_cut, const int threads_per_atom) {
+  int ef_nlocal=nlocal;
+  if (_particle_split<1.0 && _particle_split>0.0)
+    ef_nlocal=static_cast<int>(_particle_split*nlocal);
+ 
+  int gpu_nbor=0;
+  if (_gpu_mode==Device<numtyp,acctyp>::GPU_NEIGH)
+    gpu_nbor=1;
+  else if (_gpu_mode==Device<numtyp,acctyp>::GPU_HYB_NEIGH)
+    gpu_nbor=2;
+  #ifndef USE_CUDPP
+  if (gpu_nbor==1)
+    gpu_nbor=2;
+  #endif
+
+  if (!nbor->init(&_neighbor_shared,ef_nlocal,host_nlocal,max_nbors,maxspecial,
+                  *gpu,gpu_nbor,gpu_host,pre_cut,_block_cell_2d,
+                  _block_cell_id, _block_nbor_build, threads_per_atom,
+                  _warp_size, _time_device, compile_string()))
+    return -3;
+  if (_cell_size<0.0)
+    nbor->cell_size(cell_size,cell_size);
+  else
+    nbor->cell_size(_cell_size,cell_size);
+
+  return 0;
+}
+
 template <class numtyp, class acctyp>
 void DeviceT::set_single_precompute
                      (PPPM<numtyp,acctyp,float,_lgpu_float4> *pppm) {
diff --git a/lib/gpu/lal_device.h b/lib/gpu/lal_device.h
index 695b0a62f9..68d88a3182 100644
--- a/lib/gpu/lal_device.h
+++ b/lib/gpu/lal_device.h
@@ -91,6 +91,13 @@ class Device {
     * - -5 Double precision is not supported on card **/
   int init(Answer<numtyp,acctyp> &ans, const int nlocal, const int nall);
 
+  /// Initialize neighbor list build -- callback function from pair
+  int init_nbor(Neighbor *nbor, const int nlocal,
+                  const int host_nlocal, const int nall,
+                  const int maxspecial, const int gpu_host,
+                  const int max_nbors, const double cell_size,
+                  const bool pre_cut, const int threads_per_atom);
+
   /// Output a message for pair_style acceleration with device stats
   void init_message(FILE *screen, const char *name,
                     const int first_gpu, const int last_gpu);
diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 0d5b4334c9..7be87939fe 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -30,7 +30,6 @@
 #include "neighbor.h"
 #include "citeme.h"
 #include "error.h"
-#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -219,17 +218,6 @@ void FixGPU::init()
     error->all(FLERR,"GPU package does not (yet) work with "
                "atom_style template");
 
-  // hybrid cannot be used with force/neigh option
-
-  if (_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH)
-    if (force->pair_match("^hybrid",0) != NULL)
-      error->all(FLERR,"Cannot use pair hybrid with GPU neighbor list builds");
-
-  if (_particle_split < 0)
-    if (force->pair_match("^hybrid",0) != NULL)
-      error->all(FLERR,"GPU split param must be positive "
-                 "for hybrid pair styles");
-
   // neighbor list builds on the GPU with triclinic box is not yet supported
 
   if ((_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH) &&
@@ -243,16 +231,21 @@ void FixGPU::init()
 
   // make sure fdotr virial is not accumulated multiple times
 
-  if (force->pair_match("^hybrid",0) != NULL) {
+  if (force->pair_match("hybrid",1) != NULL) {
     PairHybrid *hybrid = (PairHybrid *) force->pair;
     for (int i = 0; i < hybrid->nstyles; i++)
-      if (!utils::strmatch(hybrid->keywords[i],"/gpu$"))
+      if (strstr(hybrid->keywords[i],"/gpu")==NULL)
+        force->pair->no_virial_fdotr_compute = 1;
+  } else if (force->pair_match("hybrid/overlay",1) != NULL) {
+    PairHybridOverlay *hybrid = (PairHybridOverlay *) force->pair;
+    for (int i = 0; i < hybrid->nstyles; i++)
+      if (strstr(hybrid->keywords[i],"/gpu")==NULL)
         force->pair->no_virial_fdotr_compute = 1;
   }
 
   // rRESPA support
 
-  if (utils::strmatch(update->integrate_style,"^respa"))
+  if (strstr(update->integrate_style,"respa"))
     _nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
@@ -283,7 +276,7 @@ void FixGPU::min_setup(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixGPU::post_force(int /* vflag */)
+void FixGPU::post_force(int vflag)
 {
   if (!force->pair) return;
 
@@ -315,7 +308,7 @@ void FixGPU::min_post_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixGPU::post_force_respa(int vflag, int /* ilevel */, int /* iloop */)
+void FixGPU::post_force_respa(int vflag, int ilevel, int iloop)
 {
   post_force(vflag);
 }

From 1f43efc111e9f096d61253d2c5eadac216053344 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Wed, 17 Apr 2019 00:09:49 -0500
Subject: [PATCH 068/760] Cleaned up the changes in Device and the base class
 of the pair styles

---
 lib/gpu/lal_base_atomic.cpp    |  5 +---
 lib/gpu/lal_base_charge.cpp    |  5 +---
 lib/gpu/lal_base_dipole.cpp    |  5 +---
 lib/gpu/lal_base_dpd.cpp       |  4 +--
 lib/gpu/lal_base_ellipsoid.cpp |  9 ++++--
 lib/gpu/lal_base_three.cpp     |  5 +---
 lib/gpu/lal_device.cpp         |  7 ++---
 lib/gpu/lal_device.h           | 53 ++++++++++++++++++++--------------
 8 files changed, 45 insertions(+), 48 deletions(-)

diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp
index 3d47df8a92..da54f1dca3 100644
--- a/lib/gpu/lal_base_atomic.cpp
+++ b/lib/gpu/lal_base_atomic.cpp
@@ -64,15 +64,12 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall,
   } else
     _nbor_data=&(nbor->dev_nbor);
 
-  int success=device->init(*ans,false,false,nlocal,host_nlocal,nall,nbor,
-                           maxspecial,_gpu_host,max_nbors,cell_size,false,
-                           _threads_per_atom);
+  int success=device->init(*ans,false,false,nlocal,nall,maxspecial);
   if (success!=0)
     return success;
 
   success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
                   max_nbors,cell_size,false,_threads_per_atom);
-
   if (success!=0)
     return success;
 
diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp
index 94e7502c55..a3ec710baa 100644
--- a/lib/gpu/lal_base_charge.cpp
+++ b/lib/gpu/lal_base_charge.cpp
@@ -65,15 +65,12 @@ int BaseChargeT::init_atomic(const int nlocal, const int nall,
   } else
     _nbor_data=&(nbor->dev_nbor);
 
-  int success=device->init(*ans,true,false,nlocal,host_nlocal,nall,nbor,
-                           maxspecial,_gpu_host,max_nbors,cell_size,false,
-                           _threads_per_atom);
+  int success=device->init(*ans,true,false,nlocal,nall,maxspecial);
   if (success!=0)
     return success;
 
   success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
                   max_nbors,cell_size,false,_threads_per_atom);
-
   if (success!=0)
     return success;
 
diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp
index b2a41f10cf..9fc7e1b235 100644
--- a/lib/gpu/lal_base_dipole.cpp
+++ b/lib/gpu/lal_base_dipole.cpp
@@ -66,15 +66,12 @@ int BaseDipoleT::init_atomic(const int nlocal, const int nall,
   } else
     _nbor_data=&(nbor->dev_nbor);
 
-  int success=device->init(*ans,true,true,nlocal,host_nlocal,nall,nbor,
-                           maxspecial,_gpu_host,max_nbors,cell_size,false,
-                           _threads_per_atom);
+  int success=device->init(*ans,true,true,nlocal,nall,maxspecial);
   if (success!=0)
     return success;
 
   success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
                   max_nbors,cell_size,false,_threads_per_atom);
-
   if (success!=0)
     return success;
 
diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp
index 3f71c820c7..eb5c2088a6 100644
--- a/lib/gpu/lal_base_dpd.cpp
+++ b/lib/gpu/lal_base_dpd.cpp
@@ -65,9 +65,7 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall,
   } else
     _nbor_data=&(nbor->dev_nbor);
 
-  int success=device->init(*ans,false,false,nlocal,host_nlocal,nall,nbor,
-                           maxspecial,_gpu_host,max_nbors,cell_size,false,
-                           _threads_per_atom,true);
+  int success=device->init(*ans,false,false,nlocal,nall,maxspecial,true);
   if (success!=0)
     return success;
 
diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp
index 8918a3140c..eea5344e33 100644
--- a/lib/gpu/lal_base_ellipsoid.cpp
+++ b/lib/gpu/lal_base_ellipsoid.cpp
@@ -71,12 +71,15 @@ int BaseEllipsoidT::init_base(const int nlocal, const int nall,
 
   _threads_per_atom=device->threads_per_atom();
 
-  int success=device->init(*ans,false,true,nlocal,host_nlocal,nall,nbor,
-                           maxspecial,_gpu_host,max_nbors,cell_size,true,
-                           1);
+  int success=device->init(*ans,false,true,nlocal,nall,maxspecial);
   if (success!=0)
     return success;
 
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,true,1);
+  if (success!=0)
+    return success;
+  
   ucl_device=device->gpu;
   atom=&device->atom;
 
diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp
index ba28d697cc..0510b84d92 100644
--- a/lib/gpu/lal_base_three.cpp
+++ b/lib/gpu/lal_base_three.cpp
@@ -78,15 +78,12 @@ int BaseThreeT::init_three(const int nlocal, const int nall,
   if (_threads_per_atom*_threads_per_atom>device->warp_size())
     return -10;
 
-  int success=device->init(*ans,false,false,nlocal,host_nlocal,nall,nbor,
-                           maxspecial,_gpu_host,max_nbors,cell_size,false,
-                           _threads_per_atom);
+  int success=device->init(*ans,false,false,nlocal,nall,maxspecial);
   if (success!=0)
     return success;
 
   success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
                   max_nbors,cell_size,false,_threads_per_atom);
-
   if (success!=0)
     return success;
 
diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp
index 411e19a78a..3b7f393056 100644
--- a/lib/gpu/lal_device.cpp
+++ b/lib/gpu/lal_device.cpp
@@ -246,11 +246,8 @@ int DeviceT::set_ocl_params(char *ocl_vendor) {
 template <class numtyp, class acctyp>
 int DeviceT::init(Answer<numtyp,acctyp> &ans, const bool charge,
                   const bool rot, const int nlocal,
-                  const int host_nlocal, const int nall,
-                  Neighbor *nbor, const int maxspecial,
-                  const int gpu_host, const int max_nbors,
-                  const double cell_size, const bool pre_cut,
-                  const int threads_per_atom, const bool vel) {
+                  const int nall, const int maxspecial,
+                  const bool vel) {
   if (!_device_init)
     return -1;
   if (sizeof(acctyp)==sizeof(double) && gpu->double_precision()==false)
diff --git a/lib/gpu/lal_device.h b/lib/gpu/lal_device.h
index 68d88a3182..4287967210 100644
--- a/lib/gpu/lal_device.h
+++ b/lib/gpu/lal_device.h
@@ -53,8 +53,38 @@ class Device {
                   const int t_per_atom, const double cell_size,
                   char *vendor_string, const int block_pair);
 
-  /// Initialize the device for Atom and Neighbor storage
-  /** \param rot True if quaternions need to be stored
+  /// Initialize the device for Atom storage
+  /** \param charge True if charges need to be stored 
+    * \param rot True if quaternions need to be stored
+    * \param nlocal Total number of local particles to allocate memory for
+    * \param host_nlocal Initial number of host particles to allocate memory for
+    * \param nall Total number of local+ghost particles
+    *
+    * Returns:
+    * -  0 if successfull
+    * - -1 if fix gpu not found
+    * - -3 if there is an out of memory error
+    * - -4 if the GPU library was not compiled for GPU
+    * - -5 Double precision is not supported on card **/
+  int init(Answer<numtyp,acctyp> &a, const bool charge, const bool rot,
+           const int nlocal, const int nall, const int maxspecial,
+           const bool vel=false);
+
+  /// Initialize the device for Atom storage only
+  /** \param nlocal Total number of local particles to allocate memory for
+    * \param nall Total number of local+ghost particles
+    *
+    * Returns:
+    * -  0 if successfull
+    * - -1 if fix gpu not found
+    * - -3 if there is an out of memory error
+    * - -4 if the GPU library was not compiled for GPU
+    * - -5 Double precision is not supported on card **/
+  int init(Answer<numtyp,acctyp> &ans, const int nlocal, const int nall);
+
+  /// Initialize neighbor list storage and build
+  /** \param charge True if charges need to be stored
+    * \param rot True if quaternions need to be stored
     * \param nlocal Total number of local particles to allocate memory for
     * \param host_nlocal Initial number of host particles to allocate memory for
     * \param nall Total number of local+ghost particles
@@ -73,25 +103,6 @@ class Device {
     * - -3 if there is an out of memory error
     * - -4 if the GPU library was not compiled for GPU
     * - -5 Double precision is not supported on card **/
-  int init(Answer<numtyp,acctyp> &a, const bool charge, const bool rot,
-           const int nlocal, const int host_nlocal, const int nall,
-           Neighbor *nbor, const int maxspecial, const int gpu_host,
-           const int max_nbors, const double cell_size, const bool pre_cut,
-           const int threads_per_atom, const bool vel=false);
-
-  /// Initialize the device for Atom storage only
-  /** \param nlocal Total number of local particles to allocate memory for
-    * \param nall Total number of local+ghost particles
-    *
-    * Returns:
-    * -  0 if successfull
-    * - -1 if fix gpu not found
-    * - -3 if there is an out of memory error
-    * - -4 if the GPU library was not compiled for GPU
-    * - -5 Double precision is not supported on card **/
-  int init(Answer<numtyp,acctyp> &ans, const int nlocal, const int nall);
-
-  /// Initialize neighbor list build -- callback function from pair
   int init_nbor(Neighbor *nbor, const int nlocal,
                   const int host_nlocal, const int nall,
                   const int maxspecial, const int gpu_host,

From 4a4297591e9f48cc7f4910c69891bad0d2546718 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Wed, 17 Apr 2019 12:04:31 -0500
Subject: [PATCH 069/760] Did some more cleanups

---
 lib/gpu/lal_device.cpp |  2 +-
 lib/gpu/lal_device.h   | 24 +++++++++++++-----------
 2 files changed, 14 insertions(+), 12 deletions(-)

diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp
index 3b7f393056..5534d32e5f 100644
--- a/lib/gpu/lal_device.cpp
+++ b/lib/gpu/lal_device.cpp
@@ -634,7 +634,7 @@ void DeviceT::output_kspace_times(UCL_Timer &time_in,
     if (screen && times[6]>0.0) {
       fprintf(screen,"\n\n-------------------------------------");
       fprintf(screen,"--------------------------------\n");
-      fprintf(screen,"    Device Time Info (average): ");
+      fprintf(screen,"    Device Time Info (average) for kspace: ");
       fprintf(screen,"\n-------------------------------------");
       fprintf(screen,"--------------------------------\n");
 
diff --git a/lib/gpu/lal_device.h b/lib/gpu/lal_device.h
index 4287967210..0c4d5f8c43 100644
--- a/lib/gpu/lal_device.h
+++ b/lib/gpu/lal_device.h
@@ -57,8 +57,9 @@ class Device {
   /** \param charge True if charges need to be stored 
     * \param rot True if quaternions need to be stored
     * \param nlocal Total number of local particles to allocate memory for
-    * \param host_nlocal Initial number of host particles to allocate memory for
     * \param nall Total number of local+ghost particles
+    * \param maxspecial Maximum mumber of special bonded atoms per atom
+    * \param vel True if velocities need to be stored
     *
     * Returns:
     * -  0 if successfull
@@ -66,7 +67,7 @@ class Device {
     * - -3 if there is an out of memory error
     * - -4 if the GPU library was not compiled for GPU
     * - -5 Double precision is not supported on card **/
-  int init(Answer<numtyp,acctyp> &a, const bool charge, const bool rot,
+  int init(Answer<numtyp,acctyp> &ans, const bool charge, const bool rot,
            const int nlocal, const int nall, const int maxspecial,
            const bool vel=false);
 
@@ -82,12 +83,13 @@ class Device {
     * - -5 Double precision is not supported on card **/
   int init(Answer<numtyp,acctyp> &ans, const int nlocal, const int nall);
 
-  /// Initialize neighbor list storage and build
+  /// Initialize the neighbor list storage
   /** \param charge True if charges need to be stored
     * \param rot True if quaternions need to be stored
     * \param nlocal Total number of local particles to allocate memory for
     * \param host_nlocal Initial number of host particles to allocate memory for
     * \param nall Total number of local+ghost particles
+    * \param maxspecial Maximum mumber of special bonded atoms per atom
     * \param gpu_host 0 if host will not perform force calculations,
     *                 1 if gpu_nbor is true, and host needs a half nbor list,
     *                 2 if gpu_nbor is true, and host needs a full nbor list
@@ -104,10 +106,10 @@ class Device {
     * - -4 if the GPU library was not compiled for GPU
     * - -5 Double precision is not supported on card **/
   int init_nbor(Neighbor *nbor, const int nlocal,
-                  const int host_nlocal, const int nall,
-                  const int maxspecial, const int gpu_host,
-                  const int max_nbors, const double cell_size,
-                  const bool pre_cut, const int threads_per_atom);
+                const int host_nlocal, const int nall,
+                const int maxspecial, const int gpu_host,
+                const int max_nbors, const double cell_size,
+                const bool pre_cut, const int threads_per_atom);
 
   /// Output a message for pair_style acceleration with device stats
   void init_message(FILE *screen, const char *name,
@@ -191,7 +193,7 @@ class Device {
   /// Return host memory usage in bytes
   double host_memory_usage() const;
 
-  /// Return the number of procs sharing a device (size of device commincator)
+  /// Return the number of procs sharing a device (size of device communicator)
   inline int procs_per_gpu() const { return _procs_per_gpu; }
   /// Return the number of threads per proc
   inline int num_threads() const { return _nthreads; }
@@ -278,12 +280,12 @@ class Device {
   /// Atom Data
   Atom<numtyp,acctyp> atom;
 
-  // --------------------------- NBOR DATA ----------------------------
+  // --------------------------- NBOR SHARED KERNELS ----------------
 
-  /// Neighbor Data
+  /// Shared kernels for neighbor lists
   NeighborShared _neighbor_shared;
 
-  // ------------------------ LONG RANGE DATA -------------------------
+  // ------------------------ LONG RANGE DATA -----------------------
 
   // Long Range Data
   int _long_range_precompute;

From a243be2dc9c25e7fc175d899b2f2d796e9cb7bd6 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 21 Apr 2019 22:10:03 -0600
Subject: [PATCH 070/760] Added bare-bones yarray algorithm, 2x speedup

---
 src/SNAP/pair_snap.cpp |  84 ++++++++++++++++------------
 src/SNAP/sna.cpp       | 124 +++++++++++++++++++++++++++++++++++++++++
 src/SNAP/sna.h         |   3 +
 3 files changed, 174 insertions(+), 37 deletions(-)

diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 8b547e6e73..73faaa71f7 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -158,9 +158,12 @@ PairSNAP::~PairSNAP()
 
 void PairSNAP::compute(int eflag, int vflag)
 {
-  if (use_optimized)
-    compute_optimized(eflag, vflag);
-  else
+//   if (use_optimized)
+//     compute_optimized(eflag, vflag);
+//   else
+
+// hard-code compute_regular()
+ 
     compute_regular(eflag, vflag);
 }
 
@@ -248,51 +251,58 @@ void PairSNAP::compute_regular(int eflag, int vflag)
 
     double* coeffi = coeffelem[ielem];
 
+    // omit beta0 from beta vector
+
+    double* beta = coeffi+1; 
+    snaptr->compute_yi(beta);
+
     for (int jj = 0; jj < ninside; jj++) {
       int j = snaptr->inside[jj];
       snaptr->compute_duidrj(snaptr->rij[jj],
                              snaptr->wj[jj],snaptr->rcutij[jj]);
 
-      snaptr->compute_dbidrj();
-      snaptr->copy_dbi2dbvec();
+//       snaptr->compute_dbidrj();
+//       snaptr->copy_dbi2dbvec();
 
-      fij[0] = 0.0;
-      fij[1] = 0.0;
-      fij[2] = 0.0;
+//       fij[0] = 0.0;
+//       fij[1] = 0.0;
+//       fij[2] = 0.0;
 
-      // linear contributions
+//       // linear contributions
 
-      for (int k = 1; k <= ncoeff; k++) {
-        double bgb = coeffi[k];
-        fij[0] += bgb*snaptr->dbvec[k-1][0];
-        fij[1] += bgb*snaptr->dbvec[k-1][1];
-        fij[2] += bgb*snaptr->dbvec[k-1][2];
-      }
+//       for (int k = 1; k <= ncoeff; k++) {
+//         double bgb = coeffi[k];
+//         fij[0] += bgb*snaptr->dbvec[k-1][0];
+//         fij[1] += bgb*snaptr->dbvec[k-1][1];
+//         fij[2] += bgb*snaptr->dbvec[k-1][2];
+//       }
 
-      // quadratic contributions
+//       // quadratic contributions
 
-      if (quadraticflag) {
-        int k = ncoeff+1;
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          double bveci = snaptr->bvec[icoeff];
-          double fack = coeffi[k]*bveci;
-          double* dbveci = snaptr->dbvec[icoeff];
-          fij[0] += fack*dbveci[0];
-          fij[1] += fack*dbveci[1];
-          fij[2] += fack*dbveci[2];
-          k++;
-          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-            double facki = coeffi[k]*bveci;
-            double fackj = coeffi[k]*snaptr->bvec[jcoeff];
-            double* dbvecj = snaptr->dbvec[jcoeff];
+//       if (quadraticflag) {
+//         int k = ncoeff+1;
+//         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+//           double bveci = snaptr->bvec[icoeff];
+//           double fack = coeffi[k]*bveci;
+//           double* dbveci = snaptr->dbvec[icoeff];
+//           fij[0] += fack*dbveci[0];
+//           fij[1] += fack*dbveci[1];
+//           fij[2] += fack*dbveci[2];
+//           k++;
+//           for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+//             double facki = coeffi[k]*bveci;
+//             double fackj = coeffi[k]*snaptr->bvec[jcoeff];
+//             double* dbvecj = snaptr->dbvec[jcoeff];
 
-            fij[0] += facki*dbvecj[0]+fackj*dbveci[0];
-            fij[1] += facki*dbvecj[1]+fackj*dbveci[1];
-            fij[2] += facki*dbvecj[2]+fackj*dbveci[2];
-            k++;
-          }
-        }
-      }
+//             fij[0] += facki*dbvecj[0]+fackj*dbveci[0];
+//             fij[1] += facki*dbvecj[1]+fackj*dbveci[1];
+//             fij[2] += facki*dbvecj[2]+fackj*dbveci[2];
+//             k++;
+//           }
+//         }
+//       }
+
+      snaptr->compute_deidrj(fij);
 
       f[i][0] += fij[0];
       f[i][1] += fij[1];
diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index 7ed1bc1e23..d30d94dc9d 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -522,6 +522,124 @@ void SNA::compute_zi_omp(int sub_threads)
   }
 }
 
+/* ----------------------------------------------------------------------
+   compute Yi by summing over products of beta and Zi
+------------------------------------------------------------------------- */
+
+void SNA::compute_yi(double* beta)
+{
+  int j;
+  int idxz_count;
+  double **jjjzarray_r, **jjjzarray_i;
+
+  for(int j = 0; j <= twojmax; j++) {
+    for(int mb = 0; 2*mb <= j; mb++)
+      for(int ma = 0; ma <= j; ma++) {
+        yarray_r[j][ma][mb] = 0.0;
+        yarray_i[j][ma][mb] = 0.0;
+      } // end loop over ma, mb
+  } // end loop over j
+
+  for(int JJ = 0; JJ < idxj_max; JJ++) {
+    const int j1 = idxj[JJ].j1;
+    const int j2 = idxj[JJ].j2;
+    const int j3 = idxj[JJ].j;
+
+    j = j3;
+    jjjzarray_r = zarray_r[j1][j2][j3];
+    jjjzarray_i = zarray_i[j1][j2][j3];
+    for(int mb = 0; 2*mb <= j; mb++)
+      for(int ma = 0; ma <= j; ma++) {
+        yarray_r[j][ma][mb] += beta[JJ]*jjjzarray_r[ma][mb];
+        yarray_i[j][ma][mb] += beta[JJ]*jjjzarray_i[ma][mb];
+      } // end loop over ma, mb
+
+    j = j1;
+    jjjzarray_r = zarray_r[j3][j2][j1];
+    jjjzarray_i = zarray_i[j3][j2][j1];
+    double j1fac = (j3+1)/(j+1.0);
+    for(int mb = 0; 2*mb <= j; mb++)
+      for(int ma = 0; ma <= j; ma++) {
+        yarray_r[j][ma][mb] += beta[JJ]*jjjzarray_r[ma][mb]*j1fac;
+        yarray_i[j][ma][mb] += beta[JJ]*jjjzarray_i[ma][mb]*j1fac;
+      } // end loop over ma, mb
+
+    j = j2;
+    jjjzarray_r = zarray_r[j3][j1][j2];
+    jjjzarray_i = zarray_i[j3][j1][j2];
+    double j2fac = (j3+1)/(j+1.0);
+    for(int mb = 0; 2*mb <= j; mb++)
+      for(int ma = 0; ma <= j; ma++) {
+        yarray_r[j][ma][mb] += beta[JJ]*jjjzarray_r[ma][mb]*j2fac;
+        yarray_i[j][ma][mb] += beta[JJ]*jjjzarray_i[ma][mb]*j2fac;
+      } // end loop over ma, mb
+
+  } // end loop over jjb
+
+}
+
+/* ----------------------------------------------------------------------
+   compute dEidRj
+------------------------------------------------------------------------- */
+
+void SNA::compute_deidrj(double* dedr)
+{
+
+  for(int k = 0; k < 3; k++)
+    dedr[k] = 0.0;
+
+  for(int j = 0; j <= twojmax; j++) {
+
+    for(int mb = 0; 2*mb < j; mb++)
+      for(int ma = 0; ma <= j; ma++) {
+
+        double* dudr_r = duarray_r[j][ma][mb];
+        double* dudr_i = duarray_i[j][ma][mb];
+        double jjjmambyarray_r = yarray_r[j][ma][mb];
+        double jjjmambyarray_i = yarray_i[j][ma][mb];
+        for(int k = 0; k < 3; k++)
+          dedr[k] +=
+            dudr_r[k] * jjjmambyarray_r +
+            dudr_i[k] * jjjmambyarray_i;
+
+      } //end loop over ma mb
+
+    // For j even, handle middle column
+
+    if (j%2 == 0) {
+
+      int mb = j/2;
+      for(int ma = 0; ma < mb; ma++) {
+        double* dudr_r = duarray_r[j][ma][mb];
+        double* dudr_i = duarray_i[j][ma][mb];
+        double jjjmambyarray_r = yarray_r[j][ma][mb];
+        double jjjmambyarray_i = yarray_i[j][ma][mb];
+        for(int k = 0; k < 3; k++)
+          dedr[k] +=
+            dudr_r[k] * jjjmambyarray_r +
+            dudr_i[k] * jjjmambyarray_i;
+
+      }
+
+      int ma = mb;
+      double* dudr_r = duarray_r[j][ma][mb];
+      double* dudr_i = duarray_i[j][ma][mb];
+      double jjjmambyarray_r = yarray_r[j][ma][mb];
+      double jjjmambyarray_i = yarray_i[j][ma][mb];
+      for(int k = 0; k < 3; k++)
+        dedr[k] += 
+          (dudr_r[k] * jjjmambyarray_r +
+           dudr_i[k] * jjjmambyarray_i)*0.5;
+        
+    } // end if jeven
+
+  } // End loop over j
+
+  for(int k = 0; k < 3; k++)
+    dedr[k] *= 2.0;
+
+}
+
 /* ----------------------------------------------------------------------
    compute Bi by summing conj(Ui)*Zi
 ------------------------------------------------------------------------- */
@@ -1535,6 +1653,10 @@ void SNA::create_twojmax_arrays()
                    "sna:uarraytot");
     memory->create(zarray_i, jdim, jdim, jdim, jdim, jdim,
                    "sna:zarray");
+  memory->create(yarray_r, jdim, jdim, jdim,
+                 "sna:yarray");
+  memory->create(yarray_i, jdim, jdim, jdim,
+                 "sna:yarray");
   }
 
 }
@@ -1563,6 +1685,8 @@ void SNA::destroy_twojmax_arrays()
     memory->destroy(zarray_r);
     memory->destroy(uarraytot_i);
     memory->destroy(zarray_i);
+    memory->destroy(yarray_r);
+    memory->destroy(yarray_i);
   }
 }
 
diff --git a/src/SNAP/sna.h b/src/SNAP/sna.h
index d05ad0fb84..2c90da1d30 100644
--- a/src/SNAP/sna.h
+++ b/src/SNAP/sna.h
@@ -47,6 +47,7 @@ public:
   void compute_ui_omp(int, int);
   void compute_zi();
   void compute_zi_omp(int);
+  void compute_yi(double*);
   void compute_bi();
   void copy_bi2bvec();
 
@@ -54,6 +55,7 @@ public:
 
   void compute_duidrj(double*, double, double);
   void compute_dbidrj();
+  void compute_deidrj(double*);
   void compute_dbidrj_nonsymm();
   void copy_dbi2dbvec();
   double compute_sfac(double, double);
@@ -80,6 +82,7 @@ public:
   int twojmax, diagonalstyle;
   double*** uarraytot_r, *** uarraytot_i;
   double***** zarray_r, ***** zarray_i;
+  double*** yarray_r, *** yarray_i;
   double*** uarraytot_r_b, *** uarraytot_i_b;
   double***** zarray_r_b, ***** zarray_i_b;
   double*** uarray_r, *** uarray_i;

From cb6b4981277f4199e2d63402305329cef0425516 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 22 Apr 2019 14:43:01 -0600
Subject: [PATCH 071/760] Commit JT 042219 - change ntot -> nlocal

---
 src/KSPACE/pppm_dipole.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp
index ddc59f57ab..951f83e9a7 100644
--- a/src/KSPACE/pppm_dipole.cpp
+++ b/src/KSPACE/pppm_dipole.cpp
@@ -551,7 +551,7 @@ void PPPMDipole::compute(int eflag, int vflag)
     }
 
     if (vflag_atom) {
-      for (i = 0; i < ntotal; i++)
+      for (i = 0; i < nlocal; i++)
         for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*qscale;
     }
   }

From 99430767dfa399dd1b8fd8a0ecf71fdef5544c5d Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Tue, 30 Apr 2019 21:45:21 -0500
Subject: [PATCH 072/760] Start devel of native support for KIM simulator
 models

* CMake change to use KIM-API SimulatorModels branch
* Minimal changes to pair_kim to illustrate use of KIM API
  interface. Only c++ interface is implemented for development.
* Added example input: in.kim.simulator-model
---
 cmake/CMakeLists.txt                |  6 +++--
 examples/kim/in.kim.simulator-model | 41 +++++++++++++++++++++++++++++
 src/KIM/pair_kim.cpp                | 21 ++++++++++++++-
 src/KIM/pair_kim.h                  |  2 ++
 4 files changed, 67 insertions(+), 3 deletions(-)
 create mode 100644 examples/kim/in.kim.simulator-model

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index dbbbc7f7ac..6acc61576a 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -738,8 +738,10 @@ if(PKG_KIM)
     enable_language(Fortran)
     include(ExternalProject)
     ExternalProject_Add(kim_build
-      URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz
-      URL_MD5 537d9c0abd30f85b875ebb584f9143fa
+      GIT_REPOSITORY https://github.com/openkim/kim-api.git
+      GIT_TAG SimulatorModels
+      #URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz
+      #URL_MD5 537d9c0abd30f85b875ebb584f9143fa
       BINARY_DIR build
       CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
                  -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
diff --git a/examples/kim/in.kim.simulator-model b/examples/kim/in.kim.simulator-model
new file mode 100644
index 0000000000..32baf9d78e
--- /dev/null
+++ b/examples/kim/in.kim.simulator-model
@@ -0,0 +1,41 @@
+# 3d Lennard-Jones melt
+#
+# This example requires that the example models provided with
+# the kim-api package are installed.  see the ./lib/kim/README or
+# ./lib/kim/Install.py files for details on how to install these
+# example models.
+#
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	yy equal 20*$y
+variable	zz equal 20*$z
+
+units		metal
+atom_style	atomic
+newton          off
+
+lattice		fcc 4.4300
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box	1 box
+create_atoms	1 box
+
+#pair_style	lj/cut 8.1500
+#pair_coeff	1 1 0.0104 3.4000
+
+pair_style      kim ex_sim_model_Si_mod_tersoff
+pair_coeff      * * Ar
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index a1c13ae81f..01b435194e 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -87,6 +87,7 @@ PairKIM::PairKIM(LAMMPS *lmp) :
    chargeUnit(KIM_CHARGE_UNIT_unused),
    temperatureUnit(KIM_TEMPERATURE_UNIT_unused),
    timeUnit(KIM_TIME_UNIT_unused),
+   simulatorModel(NULL),
    pkim(NULL),
    pargs(NULL),
    kim_model_support_for_energy(KIM_SUPPORT_STATUS_notSupported),
@@ -396,8 +397,10 @@ void PairKIM::coeff(int narg, char **arg)
 
    // Assume all species arguments are valid
    // errors will be detected by below
+   std::string atom_type_sym_list;
    lmps_num_unique_elements = 0;
    for (i = 2; i < narg; i++) {
+     atom_type_sym_list += std::string(" ") + arg[i];
      for (j = 0; j < lmps_num_unique_elements; j++)
        if (strcmp(arg[i],lmps_unique_elements[j]) == 0) break;
      lmps_map_species_to_unique[i-1] = j;
@@ -422,6 +425,15 @@ void PairKIM::coeff(int narg, char **arg)
 
    if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 
+   if (simulatorModel)
+   {
+     simulatorModel->AddTemplateMap("atom-type-sym-list", atom_type_sym_list);
+     simulatorModel->CloseTemplateMap();
+
+     error->all(FLERR,(simulatorModel->ToString()).c_str());
+   }
+   else
+   {
    // setup mapping between LAMMPS unique elements and KIM species codes
    if (kim_particle_codes_ok)
    {
@@ -449,6 +461,7 @@ void PairKIM::coeff(int narg, char **arg)
         error->all(FLERR, msg.str().c_str());
       }
    }
+   }
 
    return;
 }
@@ -770,7 +783,13 @@ void PairKIM::kim_init()
        &requestedUnitsAccepted,
        &pkim);
    if (kimerror)
-     error->all(FLERR,"KIM ModelCreate failed");
+   {
+     kimerror = KIM::SimulatorModel::Create(kim_modelname,&simulatorModel);
+     if (kimerror)
+       error->all(FLERR,"KIM ModelCreate failed");
+     else
+       return;
+   }
    else {
      if (!requestedUnitsAccepted) {
        error->all(FLERR,"KIM Model did not accept the requested unit system");
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 27bab6c687..dcfb4a8af0 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -68,6 +68,7 @@ class KIM_API_model;
 extern "C" {
 #include "KIM_SimulatorHeaders.h"
 }
+#include "KIM_SimulatorModel.hpp"
 #include <sstream>
 
 
@@ -121,6 +122,7 @@ namespace LAMMPS_NS {
       KIM_TemperatureUnit temperatureUnit;
       KIM_TimeUnit timeUnit;
 
+      KIM::SimulatorModel * simulatorModel;
       KIM_Model * pkim;
       KIM_ComputeArguments * pargs;
 

From 11407a165b1b3d26e09e9f6f3a7c0ac96a6080af Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 7 May 2019 18:21:58 -0400
Subject: [PATCH 073/760] reformat pair style kim to LAMMPS style and add some
 existing simiulator model code (non-functional)

---
 src/KIM/pair_kim.cpp | 1335 ++++++++++++++++++++----------------------
 src/KIM/pair_kim.h   |  175 +++---
 2 files changed, 714 insertions(+), 796 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 01b435194e..d75d960355 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -55,6 +55,7 @@
 
 #include <cstring>
 #include <cstdlib>
+#include <string>
 
 // includes from LAMMPS
 #include "pair_kim.h"
@@ -74,201 +75,187 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PairKIM::PairKIM(LAMMPS *lmp) :
-   Pair(lmp),
-   settings_call_count(0),
-   init_style_call_count(0),
-   kim_modelname(NULL),
-   lmps_map_species_to_unique(NULL),
-   lmps_unique_elements(NULL),
-   lmps_num_unique_elements(0),
-   lmps_units(METAL),
-   lengthUnit(KIM_LENGTH_UNIT_unused),
-   energyUnit(KIM_ENERGY_UNIT_unused),
-   chargeUnit(KIM_CHARGE_UNIT_unused),
-   temperatureUnit(KIM_TEMPERATURE_UNIT_unused),
-   timeUnit(KIM_TIME_UNIT_unused),
-   simulatorModel(NULL),
-   pkim(NULL),
-   pargs(NULL),
-   kim_model_support_for_energy(KIM_SUPPORT_STATUS_notSupported),
-   kim_model_support_for_forces(KIM_SUPPORT_STATUS_notSupported),
-   kim_model_support_for_particleEnergy(KIM_SUPPORT_STATUS_notSupported),
-   kim_model_support_for_particleVirial(KIM_SUPPORT_STATUS_notSupported),
-   lmps_local_tot_num_atoms(0),
-   kim_global_influence_distance(0.0),
-   kim_number_of_neighbor_lists(0),
-   kim_cutoff_values(NULL),
-   modelWillNotRequestNeighborsOfNoncontributingParticles(NULL),
-   neighborLists(NULL),
-   kim_particle_codes(NULL),
-   lmps_maxalloc(0),
-   kim_particleSpecies(NULL),
-   kim_particleContributing(NULL),
-   lmps_stripped_neigh_list(NULL),
-   lmps_stripped_neigh_ptr(NULL)
+  Pair(lmp),
+  settings_call_count(0),
+  init_style_call_count(0),
+  kim_modelname(NULL),
+  lmps_map_species_to_unique(NULL),
+  lmps_unique_elements(NULL),
+  lmps_num_unique_elements(0),
+  lmps_units(METAL),
+  lengthUnit(KIM_LENGTH_UNIT_unused),
+  energyUnit(KIM_ENERGY_UNIT_unused),
+  chargeUnit(KIM_CHARGE_UNIT_unused),
+  temperatureUnit(KIM_TEMPERATURE_UNIT_unused),
+  timeUnit(KIM_TIME_UNIT_unused),
+  simulatorModel(NULL),
+  pkim(NULL),
+  pargs(NULL),
+  kim_model_support_for_energy(KIM_SUPPORT_STATUS_notSupported),
+  kim_model_support_for_forces(KIM_SUPPORT_STATUS_notSupported),
+  kim_model_support_for_particleEnergy(KIM_SUPPORT_STATUS_notSupported),
+  kim_model_support_for_particleVirial(KIM_SUPPORT_STATUS_notSupported),
+  lmps_local_tot_num_atoms(0),
+  kim_global_influence_distance(0.0),
+  kim_number_of_neighbor_lists(0),
+  kim_cutoff_values(NULL),
+  modelWillNotRequestNeighborsOfNoncontributingParticles(NULL),
+  neighborLists(NULL),
+  kim_particle_codes(NULL),
+  lmps_maxalloc(0),
+  kim_particleSpecies(NULL),
+  kim_particleContributing(NULL),
+  lmps_stripped_neigh_list(NULL),
+  lmps_stripped_neigh_ptr(NULL),
+  simulator_class(NULL),
+  simulator_style(NULL)
 {
-   // Initialize Pair data members to appropriate values
-   single_enable = 0;  // We do not provide the Single() function
-   restartinfo = 0;    // We do not write any restart info
-   one_coeff = 1;      // We only allow one coeff * * call
-   // set to 1, regardless use of fdotr, to avoid ev_set()'s futzing with
-   // vflag_global
-   no_virial_fdotr_compute = 1;
+  // Initialize Pair data members to appropriate values
+  single_enable = 0;  // We do not provide the Single() function
+  restartinfo = 0;    // We do not write any restart info
+  one_coeff = 1;      // We only allow one coeff * * call
+  // set to 1, regardless use of fdotr, to avoid ev_set()'s futzing with
+  // vflag_global
+  no_virial_fdotr_compute = 1;
 
-   // BEGIN: initial values that determine the KIM state
-   // (used by kim_free(), etc.)
-   kim_init_ok = false;
-   kim_particle_codes_ok = false;
-   // END
-
-   return;
+  // BEGIN: initial values that determine the KIM state
+  // (used by kim_free(), etc.)
+  kim_init_ok = false;
+  kim_particle_codes_ok = false;
+  // END
 }
 
 /* ---------------------------------------------------------------------- */
 
 PairKIM::~PairKIM()
 {
-   // clean up kim_modelname
-   if (kim_modelname != 0) delete [] kim_modelname;
+  // clean up kim_modelname
+  if (kim_modelname != 0) delete [] kim_modelname;
 
-   // clean up lammps atom species number to unique particle names mapping
-   if (lmps_unique_elements)
-      for (int i = 0; i < lmps_num_unique_elements; i++)
-        delete [] lmps_unique_elements[i];
-   delete [] lmps_unique_elements;
+  // clean up lammps atom species number to unique particle names mapping
+  if (lmps_unique_elements)
+    for (int i = 0; i < lmps_num_unique_elements; i++)
+      delete [] lmps_unique_elements[i];
+  delete [] lmps_unique_elements;
 
-   if (kim_particle_codes_ok)
-   {
-      delete [] kim_particle_codes;
-      kim_particle_codes = NULL;
-      kim_particle_codes_ok = false;
-   }
+  if (kim_particle_codes_ok) {
+    delete [] kim_particle_codes;
+    kim_particle_codes = NULL;
+    kim_particle_codes_ok = false;
+  }
 
-   // clean up local memory used to support KIM interface
-   memory->destroy(kim_particleSpecies);
-   memory->destroy(kim_particleContributing);
-   memory->destroy(lmps_stripped_neigh_list);
-   // clean up lmps_stripped_neigh_ptr
-   if (lmps_stripped_neigh_ptr)
-   {
-     delete [] lmps_stripped_neigh_ptr;
-     lmps_stripped_neigh_ptr = 0;
-   }
+  // clean up local memory used to support KIM interface
+  memory->destroy(kim_particleSpecies);
+  memory->destroy(kim_particleContributing);
+  memory->destroy(lmps_stripped_neigh_list);
+  // clean up lmps_stripped_neigh_ptr
+  if (lmps_stripped_neigh_ptr) {
+    delete [] lmps_stripped_neigh_ptr;
+    lmps_stripped_neigh_ptr = 0;
+  }
 
-   // clean up allocated memory for standard Pair class usage
-   // also, we allocate lmps_map_species_to_uniuqe in the allocate() function
-   if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
-      delete [] lmps_map_species_to_unique;
-   }
+  // clean up allocated memory for standard Pair class usage
+  // also, we allocate lmps_map_species_to_uniuqe in the allocate() function
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    delete [] lmps_map_species_to_unique;
+  }
 
-   // clean up neighborlist pointers
-   if (neighborLists)
-   {
-     delete [] neighborLists;
-     neighborLists = 0;
-   }
+  // clean up neighborlist pointers
+  if (neighborLists) {
+    delete [] neighborLists;
+    neighborLists = 0;
+  }
 
-   // clean up KIM interface (if necessary)
-   kim_free();
-
-   return;
+  // clean up KIM interface (if necessary)
+  kim_free();
 }
 
 /* ---------------------------------------------------------------------- */
+
 void PairKIM::set_contributing()
 {
   int const nall = atom->nlocal + atom->nghost;
   for (int i = 0; i < nall; ++i)
-  {
     kim_particleContributing[i] = ( (i < atom->nlocal) ? 1 : 0 );
-  }
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairKIM::compute(int eflag , int vflag)
+void PairKIM::compute(int eflag, int vflag)
 {
-   ev_init(eflag,vflag);
+  ev_init(eflag,vflag);
 
-   // grow kim_particleSpecies and kim_particleContributing array if necessary
-   // needs to be atom->nmax in length
-   if (atom->nmax > lmps_maxalloc) {
-      memory->destroy(kim_particleSpecies);
-      memory->destroy(kim_particleContributing);
+  // grow kim_particleSpecies and kim_particleContributing array if necessary
+  // needs to be atom->nmax in length
+  if (atom->nmax > lmps_maxalloc) {
+    memory->destroy(kim_particleSpecies);
+    memory->destroy(kim_particleContributing);
 
-      lmps_maxalloc = atom->nmax;
-      memory->create(kim_particleSpecies,lmps_maxalloc,
-                     "pair:kim_particleSpecies");
-      int kimerror = KIM_ComputeArguments_SetArgumentPointerInteger(pargs,
-          KIM_COMPUTE_ARGUMENT_NAME_particleSpeciesCodes,
-          kim_particleSpecies);
-      memory->create(kim_particleContributing,lmps_maxalloc,
-                     "pair:kim_particleContributing");
-      kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerInteger(
-          pargs,
-          KIM_COMPUTE_ARGUMENT_NAME_particleContributing,
-          kim_particleContributing);
-      if (kimerror)
-        error->all(
-            FLERR,
-            "Unable to set KIM particle species codes and/or contributing");
-   }
+    lmps_maxalloc = atom->nmax;
+    memory->create(kim_particleSpecies,lmps_maxalloc,
+                   "pair:kim_particleSpecies");
+    int kimerror = KIM_ComputeArguments_SetArgumentPointerInteger(pargs,
+                     KIM_COMPUTE_ARGUMENT_NAME_particleSpeciesCodes,
+                     kim_particleSpecies);
+    memory->create(kim_particleContributing,lmps_maxalloc,
+                   "pair:kim_particleContributing");
+    kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerInteger(
+                             pargs,
+                             KIM_COMPUTE_ARGUMENT_NAME_particleContributing,
+                             kim_particleContributing);
+    if (kimerror)
+      error->all(FLERR,
+                 "Unable to set KIM particle species codes and/or contributing");
+  }
 
-   // kim_particleSpecies = KIM atom species for each LAMMPS atom
+  // kim_particleSpecies = KIM atom species for each LAMMPS atom
 
-   int *species = atom->type;
-   int nall = atom->nlocal + atom->nghost;
-   int ielement;
+  int *species = atom->type;
+  int nall = atom->nlocal + atom->nghost;
+  int ielement;
 
-   for (int i = 0; i < nall; i++) {
-      ielement = lmps_map_species_to_unique[species[i]];
-      kim_particleSpecies[i] = kim_particle_codes[ielement];
-   }
+  for (int i = 0; i < nall; i++) {
+    ielement = lmps_map_species_to_unique[species[i]];
+    kim_particleSpecies[i] = kim_particle_codes[ielement];
+  }
 
-   // Set kim contributing flags
-   set_contributing();
+  // Set kim contributing flags
+  set_contributing();
 
-   // pass current atom pointers to KIM
-   set_argument_pointers();
+  // pass current atom pointers to KIM
+  set_argument_pointers();
 
-   // set number of particles
-   lmps_local_tot_num_atoms = (int) nall;
+  // set number of particles
+  lmps_local_tot_num_atoms = (int) nall;
 
-   // compute via KIM model
-   int kimerror = KIM_Model_Compute(pkim, pargs);
-   if (kimerror) error->all(FLERR,"KIM Compute returned error");
+  // compute via KIM model
+  int kimerror = KIM_Model_Compute(pkim, pargs);
+  if (kimerror) error->all(FLERR,"KIM Compute returned error");
 
-   // compute virial before reverse comm!
-   if (vflag_global)
-   {
-     virial_fdotr_compute();
-   }
+  // compute virial before reverse comm!
+  if (vflag_global)
+    virial_fdotr_compute();
 
-   // if newton is off, perform reverse comm
-   if (!lmps_using_newton)
-   {
-     comm->reverse_comm_pair(this);
-   }
+  // if newton is off, perform reverse comm
+  if (!lmps_using_newton) {
+    comm->reverse_comm_pair(this);
+  }
 
-   if ((vflag_atom) &&
-       KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
-                                  KIM_SUPPORT_STATUS_notSupported)
-      )
-   {  // flip sign and order of virial if KIM is computing it
-      double tmp;
-      for (int i = 0; i < nall; ++i)
-      {
-         for (int j = 0; j < 3; ++j) vatom[i][j] = -1.0*vatom[i][j];
-         tmp = vatom[i][3];
-         vatom[i][3] = -vatom[i][5];
-         vatom[i][4] = -vatom[i][4];
-         vatom[i][5] = -tmp;
-      }
-   }
-
-   return;
+  if ((vflag_atom) &&
+      KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
+                                 KIM_SUPPORT_STATUS_notSupported)) {
+    // flip sign and order of virial if KIM is computing it
+    double tmp;
+    for (int i = 0; i < nall; ++i) {
+      for (int j = 0; j < 3; ++j) vatom[i][j] = -1.0*vatom[i][j];
+      tmp = vatom[i][3];
+      vatom[i][3] = -vatom[i][5];
+      vatom[i][4] = -vatom[i][4];
+      vatom[i][5] = -tmp;
+    }
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -277,22 +264,20 @@ void PairKIM::compute(int eflag , int vflag)
 
 void PairKIM::allocate()
 {
-   int n = atom->ntypes;
+  int n = atom->ntypes;
 
-   // allocate standard Pair class arrays
-   memory->create(setflag,n+1,n+1,"pair:setflag");
-   for (int i = 1; i <= n; i++)
-     for (int j = i; j <= n; j++)
-       setflag[i][j] = 0;
+  // allocate standard Pair class arrays
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
 
-   memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
 
-   // allocate mapping array
-   lmps_map_species_to_unique = new int[n+1];
+  // allocate mapping array
+  lmps_map_species_to_unique = new int[n+1];
 
-   allocated = 1;
-
-   return;
+  allocated = 1;
 }
 
 /* ----------------------------------------------------------------------
@@ -301,56 +286,54 @@ void PairKIM::allocate()
 
 void PairKIM::settings(int narg, char **arg)
 {
-   // This is called when "pair_style kim ..." is read from input
-   // may be called multiple times
-   ++settings_call_count;
-   init_style_call_count = 0;
+  // This is called when "pair_style kim ..." is read from input
+  // may be called multiple times
+  ++settings_call_count;
+  init_style_call_count = 0;
 
-   if (narg != 1)
-   {
-     if ((narg > 0) && ((0 == strcmp("KIMvirial", arg[0])) ||
-                        (0 == strcmp("LAMMPSvirial", arg[0]))))
-     {
-       error->all(FLERR,"'KIMvirial' or 'LAMMPSvirial' not supported with "
-                  "kim-api.");
-     }
-     else
-       error->all(FLERR,"Illegal pair_style command");
-   }
-   // arg[0] is the KIM Model name
+  if (narg != 1) {
+    if ((narg > 0) && ((0 == strcmp("KIMvirial", arg[0])) ||
+                       (0 == strcmp("LAMMPSvirial", arg[0])))) {
+      error->all(FLERR,"'KIMvirial' or 'LAMMPSvirial' not supported with "
+                 "kim-api.");
+    } else error->all(FLERR,"Illegal pair_style command");
+  }
+  // arg[0] is the KIM Model name
 
-   lmps_using_molecular = (atom->molecular > 0);
+  lmps_using_molecular = (atom->molecular > 0);
 
-   // ensure we are in a clean state for KIM (needed on repeated call)
-   // first time called will do nothing...
-   kim_free();
+  // ensure we are in a clean state for KIM (needed on repeated call)
+  // first time called will do nothing...
+  kim_free();
 
-   // make sure things are allocated
-   if (allocated != 1) allocate();
+  // make sure things are allocated
+  if (allocated != 1) allocate();
 
-   // clear setflag to ensure coeff() is called after settings()
-   int n = atom->ntypes;
-   for (int i = 1; i <= n; i++)
-      for (int j = i; j <= n; j++)
-         setflag[i][j] = 0;
+  // clear setflag to ensure coeff() is called after settings()
+  int n = atom->ntypes;
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
 
-    // set lmps_* bool flags
-   set_lmps_flags();
+  // set lmps_* bool flags
+  set_lmps_flags();
 
-   // set KIM Model name
-   int nmlen = strlen(arg[0]);
-   if (kim_modelname != 0)
-   {
-      delete [] kim_modelname;
-      kim_modelname = 0;
-   }
-   kim_modelname = new char[nmlen+1];
-   strcpy(kim_modelname, arg[0]);
+  // set KIM Model name
+  int nmlen = strlen(arg[0]);
+  if (kim_modelname != 0) {
+    delete [] kim_modelname;
+    kim_modelname = 0;
+  }
+  kim_modelname = new char[nmlen+1];
+  strcpy(kim_modelname, arg[0]);
 
-   // initialize KIM Model
-   kim_init();
+  // initialize KIM Model
+  kim_init();
 
-   return;
+  // initialize LAMMPS Simulator model
+  if (simulatorModel) {
+    printf("LAMMPS simulator model: %s\n",kim_modelname);
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -359,91 +342,85 @@ void PairKIM::settings(int narg, char **arg)
 
 void PairKIM::coeff(int narg, char **arg)
 {
-   // This is called when "pair_coeff ..." is read from input
-   // may be called multiple times
+  // This is called when "pair_coeff ..." is read from input
+  // may be called multiple times
 
-   int i,j,n;
+  int i,j,n;
 
-   if (!allocated) allocate();
+  if (!allocated) allocate();
 
-   if (narg != 2 + atom->ntypes)
-      error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg != 2 + atom->ntypes)
+    error->all(FLERR,"Incorrect args for pair coefficients");
 
-   // insure I,J args are * *
+  // insure I,J args are * *
 
-   if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-     error->all(FLERR,"Incorrect args for pair coefficients");
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
 
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
 
-   int ilo,ihi,jlo,jhi;
-   force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
-   force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+  // read args that map atom species to KIM elements
+  // lmps_map_species_to_unique[i] =
+  // which element the Ith atom type is
+  // lmps_num_unique_elements = # of unique elements
+  // lmps_unique_elements = list of element names
 
-   // read args that map atom species to KIM elements
-   // lmps_map_species_to_unique[i] =
-   // which element the Ith atom type is
-   // lmps_num_unique_elements = # of unique elements
-   // lmps_unique_elements = list of element names
+  // if called multiple times: update lmps_unique_elements
+  if (lmps_unique_elements) {
+    for (i = 0; i < lmps_num_unique_elements; i++)
+      delete [] lmps_unique_elements[i];
+    delete [] lmps_unique_elements;
+  }
+  lmps_unique_elements = new char*[atom->ntypes];
+  for (i = 0; i < atom->ntypes; i++) lmps_unique_elements[i] = 0;
 
-   // if called multiple times: update lmps_unique_elements
-   if (lmps_unique_elements) {
-      for (i = 0; i < lmps_num_unique_elements; i++)
-        delete [] lmps_unique_elements[i];
-      delete [] lmps_unique_elements;
-   }
-   lmps_unique_elements = new char*[atom->ntypes];
-   for (i = 0; i < atom->ntypes; i++) lmps_unique_elements[i] = 0;
+  // Assume all species arguments are valid
+  // errors will be detected by below
+  std::string atom_type_sym_list;
+  lmps_num_unique_elements = 0;
+  for (i = 2; i < narg; i++) {
+    atom_type_sym_list += std::string(" ") + arg[i];
+    for (j = 0; j < lmps_num_unique_elements; j++)
+      if (strcmp(arg[i],lmps_unique_elements[j]) == 0) break;
+    lmps_map_species_to_unique[i-1] = j;
+    if (j == lmps_num_unique_elements) {
+      n = strlen(arg[i]) + 1;
+      lmps_unique_elements[j] = new char[n];
+      strcpy(lmps_unique_elements[j],arg[i]);
+      lmps_num_unique_elements++;
+    }
+  }
 
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      if (lmps_map_species_to_unique[i] >= 0 &&
+          lmps_map_species_to_unique[j] >= 0) {
+        setflag[i][j] = 1;
+        count++;
+      }
+    }
+  }
 
-   // Assume all species arguments are valid
-   // errors will be detected by below
-   std::string atom_type_sym_list;
-   lmps_num_unique_elements = 0;
-   for (i = 2; i < narg; i++) {
-     atom_type_sym_list += std::string(" ") + arg[i];
-     for (j = 0; j < lmps_num_unique_elements; j++)
-       if (strcmp(arg[i],lmps_unique_elements[j]) == 0) break;
-     lmps_map_species_to_unique[i-1] = j;
-     if (j == lmps_num_unique_elements) {
-       n = strlen(arg[i]) + 1;
-       lmps_unique_elements[j] = new char[n];
-       strcpy(lmps_unique_elements[j],arg[i]);
-       lmps_num_unique_elements++;
-     }
-   }
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 
-   int count = 0;
-   for (int i = ilo; i <= ihi; i++) {
-     for (int j = MAX(jlo,i); j <= jhi; j++) {
-       if (lmps_map_species_to_unique[i] >= 0 &&
-           lmps_map_species_to_unique[j] >= 0) {
-         setflag[i][j] = 1;
-         count++;
-       }
-     }
-   }
+  if (simulatorModel) {
+    simulatorModel->AddTemplateMap("atom-type-sym-list", atom_type_sym_list);
+    simulatorModel->CloseTemplateMap();
 
-   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-
-   if (simulatorModel)
-   {
-     simulatorModel->AddTemplateMap("atom-type-sym-list", atom_type_sym_list);
-     simulatorModel->CloseTemplateMap();
-
-     error->all(FLERR,(simulatorModel->ToString()).c_str());
-   }
-   else
-   {
-   // setup mapping between LAMMPS unique elements and KIM species codes
-   if (kim_particle_codes_ok)
-   {
-     delete [] kim_particle_codes;
-     kim_particle_codes = NULL;
-     kim_particle_codes_ok = false;
-   }
-   kim_particle_codes = new int[lmps_num_unique_elements];
-   kim_particle_codes_ok = true;
-   for(int i = 0; i < lmps_num_unique_elements; i++){
+    error->all(FLERR,(simulatorModel->ToString()).c_str());
+  } else {
+    // setup mapping between LAMMPS unique elements and KIM species codes
+    if (kim_particle_codes_ok) {
+      delete [] kim_particle_codes;
+      kim_particle_codes = NULL;
+      kim_particle_codes_ok = false;
+    }
+    kim_particle_codes = new int[lmps_num_unique_elements];
+    kim_particle_codes_ok = true;
+    for(int i = 0; i < lmps_num_unique_elements; i++) {
       int supported;
       int code;
       KIM_Model_GetSpeciesSupportAndCode(
@@ -451,19 +428,15 @@ void PairKIM::coeff(int narg, char **arg)
           KIM_SpeciesName_FromString(lmps_unique_elements[i]),
           &supported,
           &code);
-      if (supported)
+      if (supported) {
         kim_particle_codes[i] = code;
-      else
-      {
-        std::stringstream msg;
-        msg << "create_kim_particle_codes: symbol not found: "
-            << lmps_unique_elements[i];
-        error->all(FLERR, msg.str().c_str());
+      } else {
+        std::string msg("create_kim_particle_codes: symbol not found: ");
+        msg += lmps_unique_elements[i];
+        error->all(FLERR, msg.c_str());
       }
-   }
-   }
-
-   return;
+    }
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -472,57 +445,48 @@ void PairKIM::coeff(int narg, char **arg)
 
 void PairKIM::init_style()
 {
-   // This is called for each "run ...", "minimize ...", etc. read from input
-   ++init_style_call_count;
+  // This is called for each "run ...", "minimize ...", etc. read from input
+  ++init_style_call_count;
 
-   if (domain->dimension != 3)
-      error->all(FLERR,"PairKIM only works with 3D problems");
+  if (domain->dimension != 3)
+    error->all(FLERR,"PairKIM only works with 3D problems");
 
-   // setup lmps_stripped_neigh_list for neighbors of one atom, if needed
-   if (lmps_using_molecular) {
-      memory->destroy(lmps_stripped_neigh_list);
-      memory->create(lmps_stripped_neigh_list,
-                     kim_number_of_neighbor_lists*neighbor->oneatom,
-                     "pair:lmps_stripped_neigh_list");
-      delete [] lmps_stripped_neigh_ptr;
-      lmps_stripped_neigh_ptr = new int*[kim_number_of_neighbor_lists];
-      for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
-      {
-        lmps_stripped_neigh_ptr[i]
-            = &(lmps_stripped_neigh_list[i*(neighbor->oneatom)]);
-      }
+  // setup lmps_stripped_neigh_list for neighbors of one atom, if needed
+  if (lmps_using_molecular) {
+    memory->destroy(lmps_stripped_neigh_list);
+    memory->create(lmps_stripped_neigh_list,
+                   kim_number_of_neighbor_lists*neighbor->oneatom,
+                   "pair:lmps_stripped_neigh_list");
+    delete [] lmps_stripped_neigh_ptr;
+    lmps_stripped_neigh_ptr = new int*[kim_number_of_neighbor_lists];
+    for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
+      lmps_stripped_neigh_ptr[i]
+        = &(lmps_stripped_neigh_list[i*(neighbor->oneatom)]);
+  }
 
-   }
+  // make sure comm_reverse expects (at most) 9 values when newton is off
+  if (!lmps_using_newton) comm_reverse_off = 9;
 
-   // make sure comm_reverse expects (at most) 9 values when newton is off
-   if (!lmps_using_newton) comm_reverse_off = 9;
+  // request full neighbor
+  for (int i = 0; i < kim_number_of_neighbor_lists; ++i) {
+    int irequest = neighbor->request(this,instance_me);
+    neighbor->requests[irequest]->id = i;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full = 1;
 
-   // request full neighbor
-   for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
-   {
-     int irequest = neighbor->request(this,instance_me);
-     neighbor->requests[irequest]->id = i;
-     neighbor->requests[irequest]->half = 0;
-     neighbor->requests[irequest]->full = 1;
+    if (modelWillNotRequestNeighborsOfNoncontributingParticles[i])
+      neighbor->requests[irequest]->ghost = 0;
+    else
+      neighbor->requests[irequest]->ghost = 1;
 
-     if (modelWillNotRequestNeighborsOfNoncontributingParticles[i])
-     {
-       neighbor->requests[irequest]->ghost = 0;
-     }
-     else
-     {
-       neighbor->requests[irequest]->ghost = 1;
+    // always want all owned/ghost pairs
+    neighbor->requests[irequest]->newton = 2;
 
-     }
-     // always want all owned/ghost pairs
-     neighbor->requests[irequest]->newton = 2;
-     // set cutoff
-     neighbor->requests[irequest]->cut = 1;
-     neighbor->requests[irequest]->cutoff
-         = kim_cutoff_values[i] + neighbor->skin;
-   }
-
-   return;
+    // set cutoff
+    neighbor->requests[irequest]->cut = 1;
+    neighbor->requests[irequest]->cutoff
+      = kim_cutoff_values[i] + neighbor->skin;
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -541,154 +505,134 @@ void PairKIM::init_list(int id, NeighList *ptr)
 
 double PairKIM::init_one(int i, int j)
 {
-   // This is called once of each (unordered) i,j pair for each
-   // "run ...", "minimize ...", etc. read from input
+  // This is called once of each (unordered) i,j pair for each
+  // "run ...", "minimize ...", etc. read from input
 
-   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
 
-   return kim_global_influence_distance;
+  return kim_global_influence_distance;
 }
 
 /* ---------------------------------------------------------------------- */
 
 int PairKIM::pack_reverse_comm(int n, int first, double *buf)
 {
-   int i,m,last;
-   double *fp;
-   fp = &(atom->f[0][0]);
+  int i,m,last;
+  double *fp;
+  fp = &(atom->f[0][0]);
 
-   m = 0;
-   last = first + n;
-   if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces,
-                                  KIM_SUPPORT_STATUS_notSupported)
-       &&
-       ((vflag_atom == 0) ||
-        KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
-                                KIM_SUPPORT_STATUS_notSupported)))
-   {
-      for (i = first; i < last; i++)
-      {
-         buf[m++] = fp[3*i+0];
-         buf[m++] = fp[3*i+1];
-         buf[m++] = fp[3*i+2];
-      }
-      return m;
-   }
-   else if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces,
-                                       KIM_SUPPORT_STATUS_notSupported) &&
-            (vflag_atom == 1) &&
-            KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
-                                       KIM_SUPPORT_STATUS_notSupported))
-   {
-      double *va=&(vatom[0][0]);
-      for (i = first; i < last; i++)
-      {
-         buf[m++] = fp[3*i+0];
-         buf[m++] = fp[3*i+1];
-         buf[m++] = fp[3*i+2];
+  m = 0;
+  last = first + n;
+  if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces,
+                                 KIM_SUPPORT_STATUS_notSupported)
+      &&
+      ((vflag_atom == 0) ||
+       KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
+                               KIM_SUPPORT_STATUS_notSupported))) {
+    for (i = first; i < last; i++) {
+      buf[m++] = fp[3*i+0];
+      buf[m++] = fp[3*i+1];
+      buf[m++] = fp[3*i+2];
+    }
+    return m;
+  } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces,
+                                        KIM_SUPPORT_STATUS_notSupported) &&
+             (vflag_atom == 1) &&
+             KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
+                                        KIM_SUPPORT_STATUS_notSupported)) {
+    double *va=&(vatom[0][0]);
+    for (i = first; i < last; i++) {
+      buf[m++] = fp[3*i+0];
+      buf[m++] = fp[3*i+1];
+      buf[m++] = fp[3*i+2];
 
-         buf[m++] = va[6*i+0];
-         buf[m++] = va[6*i+1];
-         buf[m++] = va[6*i+2];
-         buf[m++] = va[6*i+3];
-         buf[m++] = va[6*i+4];
-         buf[m++] = va[6*i+5];
-      }
-      return m;
-   }
-   else if (KIM_SupportStatus_Equal(kim_model_support_for_forces,
-                                    KIM_SUPPORT_STATUS_notSupported)
-            &&
-            (vflag_atom == 1) &&
-            KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
-                                       KIM_SUPPORT_STATUS_notSupported))
-   {
-      double *va=&(vatom[0][0]);
-      for (i = first; i < last; i++)
-      {
-         buf[m++] = va[6*i+0];
-         buf[m++] = va[6*i+1];
-         buf[m++] = va[6*i+2];
-         buf[m++] = va[6*i+3];
-         buf[m++] = va[6*i+4];
-         buf[m++] = va[6*i+5];
-      }
-      return m;
-   }
-   else
-      return 0;
+      buf[m++] = va[6*i+0];
+      buf[m++] = va[6*i+1];
+      buf[m++] = va[6*i+2];
+      buf[m++] = va[6*i+3];
+      buf[m++] = va[6*i+4];
+      buf[m++] = va[6*i+5];
+    }
+    return m;
+  } else if (KIM_SupportStatus_Equal(kim_model_support_for_forces,
+                                     KIM_SUPPORT_STATUS_notSupported)
+             &&
+             (vflag_atom == 1) &&
+             KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
+                                        KIM_SUPPORT_STATUS_notSupported)) {
+    double *va=&(vatom[0][0]);
+    for (i = first; i < last; i++) {
+      buf[m++] = va[6*i+0];
+      buf[m++] = va[6*i+1];
+      buf[m++] = va[6*i+2];
+      buf[m++] = va[6*i+3];
+      buf[m++] = va[6*i+4];
+      buf[m++] = va[6*i+5];
+    }
+    return m;
+  } else return 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void PairKIM::unpack_reverse_comm(int n, int *list, double *buf)
 {
-   int i,j,m;
-   double *fp;
-   fp = &(atom->f[0][0]);
+  int i,j,m;
+  double *fp;
+  fp = &(atom->f[0][0]);
 
-   m = 0;
-   if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces,
-                                  KIM_SUPPORT_STATUS_notSupported)
-       &&
-       ((vflag_atom == 0) ||
-        KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
-                                KIM_SUPPORT_STATUS_notSupported)))
-   {
-      for (i = 0; i < n; i++)
-      {
-         j = list[i];
-         fp[3*j+0]+= buf[m++];
-         fp[3*j+1]+= buf[m++];
-         fp[3*j+2]+= buf[m++];
-      }
-   }
-   else if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces,
-                                       KIM_SUPPORT_STATUS_notSupported)
-            &&
-            (vflag_atom == 1) &&
-            KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
-                                       KIM_SUPPORT_STATUS_notSupported))
-   {
-      double *va=&(vatom[0][0]);
-      for (i = 0; i < n; i++)
-      {
-         j = list[i];
-         fp[3*j+0]+= buf[m++];
-         fp[3*j+1]+= buf[m++];
-         fp[3*j+2]+= buf[m++];
+  m = 0;
+  if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces,
+                                 KIM_SUPPORT_STATUS_notSupported)
+      &&
+      ((vflag_atom == 0) ||
+       KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
+                               KIM_SUPPORT_STATUS_notSupported))) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      fp[3*j+0]+= buf[m++];
+      fp[3*j+1]+= buf[m++];
+      fp[3*j+2]+= buf[m++];
+    }
+  } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces,
+                                        KIM_SUPPORT_STATUS_notSupported)
+             &&
+             (vflag_atom == 1) &&
+             KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
+                                        KIM_SUPPORT_STATUS_notSupported)) {
+    double *va=&(vatom[0][0]);
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      fp[3*j+0]+= buf[m++];
+      fp[3*j+1]+= buf[m++];
+      fp[3*j+2]+= buf[m++];
 
-         va[j*6+0]+=buf[m++];
-         va[j*6+1]+=buf[m++];
-         va[j*6+2]+=buf[m++];
-         va[j*6+3]+=buf[m++];
-         va[j*6+4]+=buf[m++];
-         va[j*6+5]+=buf[m++];
-      }
-   }
-   else if (KIM_SupportStatus_Equal(kim_model_support_for_forces,
-                                    KIM_SUPPORT_STATUS_notSupported)
-            &&
-            (vflag_atom == 1) &&
-            KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
-                                       KIM_SUPPORT_STATUS_notSupported))
-   {
-      double *va=&(vatom[0][0]);
-      for (i = 0; i < n; i++)
-      {
-         j = list[i];
-         va[j*6+0]+=buf[m++];
-         va[j*6+1]+=buf[m++];
-         va[j*6+2]+=buf[m++];
-         va[j*6+3]+=buf[m++];
-         va[j*6+4]+=buf[m++];
-         va[j*6+5]+=buf[m++];
-      }
-   } else {
-     ; // do nothing
-   }
-
-   return;
+      va[j*6+0]+=buf[m++];
+      va[j*6+1]+=buf[m++];
+      va[j*6+2]+=buf[m++];
+      va[j*6+3]+=buf[m++];
+      va[j*6+4]+=buf[m++];
+      va[j*6+5]+=buf[m++];
+    }
+  } else if (KIM_SupportStatus_Equal(kim_model_support_for_forces,
+                                     KIM_SUPPORT_STATUS_notSupported)
+             &&
+             (vflag_atom == 1) &&
+             KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
+                                        KIM_SUPPORT_STATUS_notSupported)) {
+    double *va=&(vatom[0][0]);
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      va[j*6+0]+=buf[m++];
+      va[j*6+1]+=buf[m++];
+      va[j*6+2]+=buf[m++];
+      va[j*6+3]+=buf[m++];
+      va[j*6+4]+=buf[m++];
+      va[j*6+5]+=buf[m++];
+    }
+  } else {
+    ; // do nothing
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -697,8 +641,34 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf)
 
 double PairKIM::memory_usage()
 {
-   double bytes = 2 * lmps_maxalloc * sizeof(int);
-   return bytes;
+  double bytes = 2 * lmps_maxalloc * sizeof(int);
+  return bytes;
+}
+
+/* ----------------------------------------------------------------------
+   simulator model support functions
+------------------------------------------------------------------------- */
+
+void PairKIM::simulator_init()
+{
+  int dummy;
+  // do not try with suffixes for now.
+  simulator_class = force->new_pair("lj/cut",1,dummy);
+  force->store_style(simulator_style,"lj/cut",1);
+  printf("Simulator model init: %s -> %s\n", kim_modelname, simulator_style);
+  char **args = new char*[1];
+  args[0] = (char *)"8.1500";
+  simulator_class->settings(1,args);
+  delete[] args;
+}
+
+void PairKIM::simulator_free()
+{
+  printf("Simulator model free: %s -> %s\n", kim_modelname, simulator_style);
+  delete[] simulator_style;
+  simulator_style = NULL;
+  delete simulator_class;
+  simulator_class = NULL;
 }
 
 /* ----------------------------------------------------------------------
@@ -708,148 +678,128 @@ double PairKIM::memory_usage()
 int PairKIM::get_neigh(void const * const dataObject,
                        int const numberOfNeighborLists,
                        double const * const cutoffs,
-                       int const neighborListIndex, int const particleNumber,
+                       int const neighborListIndex,
+                       int const particleNumber,
                        int * const numberOfNeighbors,
                        int const ** const neighborsOfParticle)
 {
-   PairKIM const * const Model
-       = reinterpret_cast<PairKIM const * const>(dataObject);
+  PairKIM const * const Model
+    = reinterpret_cast<PairKIM const * const>(dataObject);
 
-   if (numberOfNeighborLists != Model->kim_number_of_neighbor_lists)
-     return true;
-   for (int i = 0; i < numberOfNeighborLists; ++i)
-   {
-     if (Model->kim_cutoff_values[i] < cutoffs[i]) return true;
-   }
+  if (numberOfNeighborLists != Model->kim_number_of_neighbor_lists)
+    return true;
+  for (int i = 0; i < numberOfNeighborLists; ++i) {
+    if (Model->kim_cutoff_values[i] < cutoffs[i]) return true;
+  }
 
-   // neighborListIndex and particleNumber are validated by KIM API
+  // neighborListIndex and particleNumber are validated by KIM API
 
-   // initialize numNeigh
-   *numberOfNeighbors = 0;
+  // initialize numNeigh
+  *numberOfNeighbors = 0;
 
-   NeighList * neiobj = Model->neighborLists[neighborListIndex];
+  NeighList * neiobj = Model->neighborLists[neighborListIndex];
 
-   int *numneigh, **firstneigh;
-   numneigh = neiobj->numneigh;     // # of J neighbors for each I atom
-   firstneigh = neiobj->firstneigh; // ptr to 1st J int value of each I atom
+  int *numneigh, **firstneigh;
+  numneigh = neiobj->numneigh;     // # of J neighbors for each I atom
+  firstneigh = neiobj->firstneigh; // ptr to 1st J int value of each I atom
 
-   *numberOfNeighbors = numneigh[particleNumber];
+  *numberOfNeighbors = numneigh[particleNumber];
 
-   // strip off neighbor mask for molecular systems
-   if (!Model->lmps_using_molecular)
-     *neighborsOfParticle = firstneigh[particleNumber];
-   else
-   {
-     int n = *numberOfNeighbors;
-     int *ptr = firstneigh[particleNumber];
-     int *lmps_stripped_neigh_list
-         = Model->lmps_stripped_neigh_ptr[neighborListIndex];
-     for (int i = 0; i < n; i++)
-       lmps_stripped_neigh_list[i] = *(ptr++) & NEIGHMASK;
-     *neighborsOfParticle = lmps_stripped_neigh_list;
-   }
-   return false;
+  // strip off neighbor mask for molecular systems
+  if (!Model->lmps_using_molecular)
+    *neighborsOfParticle = firstneigh[particleNumber];
+  else {
+    int n = *numberOfNeighbors;
+    int *ptr = firstneigh[particleNumber];
+    int *lmps_stripped_neigh_list
+      = Model->lmps_stripped_neigh_ptr[neighborListIndex];
+    for (int i = 0; i < n; i++)
+      lmps_stripped_neigh_list[i] = *(ptr++) & NEIGHMASK;
+    *neighborsOfParticle = lmps_stripped_neigh_list;
+  }
+  return false;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void PairKIM::kim_free()
 {
-   if (kim_init_ok)
-   {
-     int kimerror = KIM_Model_ComputeArgumentsDestroy(pkim, &pargs);
-     if (kimerror)
-       error->all(FLERR,"Unable to destroy Compute Arguments Object");
+  if (kim_init_ok) {
+    int kimerror = KIM_Model_ComputeArgumentsDestroy(pkim, &pargs);
+    if (kimerror)
+      error->all(FLERR,"Unable to destroy Compute Arguments Object");
 
-     KIM_Model_Destroy(&pkim);
-   }
-   kim_init_ok = false;
-
-   return;
+    KIM_Model_Destroy(&pkim);
+  }
+  kim_init_ok = false;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void PairKIM::kim_init()
 {
-   int kimerror;
+  int kimerror;
 
-   // initialize KIM model
-   int requestedUnitsAccepted;
-   kimerror = KIM_Model_Create(
-       KIM_NUMBERING_zeroBased,
-       lengthUnit, energyUnit, chargeUnit, temperatureUnit, timeUnit,
-       kim_modelname,
-       &requestedUnitsAccepted,
-       &pkim);
-   if (kimerror)
-   {
-     kimerror = KIM::SimulatorModel::Create(kim_modelname,&simulatorModel);
-     if (kimerror)
-       error->all(FLERR,"KIM ModelCreate failed");
-     else
-       return;
-   }
-   else {
-     if (!requestedUnitsAccepted) {
-       error->all(FLERR,"KIM Model did not accept the requested unit system");
-     }
+  // initialize KIM model
+  int requestedUnitsAccepted;
+  kimerror = KIM_Model_Create(
+    KIM_NUMBERING_zeroBased,
+    lengthUnit, energyUnit, chargeUnit, temperatureUnit, timeUnit,
+    kim_modelname,
+    &requestedUnitsAccepted,
+    &pkim);
+  if (kimerror) {
+    kimerror = KIM::SimulatorModel::Create(kim_modelname,&simulatorModel);
+    if (kimerror) error->all(FLERR,"KIM ModelCreate failed");
+    else return;
+  } else {
+    if (!requestedUnitsAccepted)
+      error->all(FLERR,"KIM Model did not accept the requested unit system");
 
-     // check that the model does not require unknown capabilities
-     kimerror = check_for_routine_compatibility();
-     if (kimerror)
-     {
-       error->all(FLERR,
-                  "KIM Model requires unknown Routines.  Unable to proceed.");
-     }
+    // check that the model does not require unknown capabilities
+    kimerror = check_for_routine_compatibility();
+    if (kimerror)
+      error->all(FLERR,
+                 "KIM Model requires unknown Routines.  Unable to proceed.");
 
-     kimerror = KIM_Model_ComputeArgumentsCreate(pkim, &pargs);
-     if (kimerror)
-     {
-       KIM_Model_Destroy(&pkim);
-       error->all(FLERR,"KIM ComputeArgumentsCreate failed");
-     }
-     else
-     {
-       kim_init_ok = true;
-     }
-   }
+    kimerror = KIM_Model_ComputeArgumentsCreate(pkim, &pargs);
+    if (kimerror) {
+      KIM_Model_Destroy(&pkim);
+      error->all(FLERR,"KIM ComputeArgumentsCreate failed");
+    } else kim_init_ok = true;
+  }
 
-   // determine KIM Model capabilities (used in this function below)
-   set_kim_model_has_flags();
+  // determine KIM Model capabilities (used in this function below)
+  set_kim_model_has_flags();
 
-   KIM_Model_GetInfluenceDistance(pkim, &kim_global_influence_distance);
-   KIM_Model_GetNeighborListPointers(
-       pkim,
-       &kim_number_of_neighbor_lists,
-       &kim_cutoff_values,
-       &modelWillNotRequestNeighborsOfNoncontributingParticles);
-   if (neighborLists)
-   {
-     delete [] neighborLists;
-     neighborLists = 0;
-   }
-   neighborLists = new NeighList*[kim_number_of_neighbor_lists];
+  KIM_Model_GetInfluenceDistance(pkim, &kim_global_influence_distance);
+  KIM_Model_GetNeighborListPointers(
+    pkim,
+    &kim_number_of_neighbor_lists,
+    &kim_cutoff_values,
+    &modelWillNotRequestNeighborsOfNoncontributingParticles);
+  if (neighborLists) {
+    delete [] neighborLists;
+    neighborLists = 0;
+  }
+  neighborLists = new NeighList*[kim_number_of_neighbor_lists];
 
-   kimerror = KIM_ComputeArguments_SetArgumentPointerInteger(pargs,
-       KIM_COMPUTE_ARGUMENT_NAME_numberOfParticles,
-       &lmps_local_tot_num_atoms);
-   if (KIM_SupportStatus_NotEqual(kim_model_support_for_energy,
-                                  KIM_SUPPORT_STATUS_notSupported))
-     kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(pargs,
-         KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,
-         &(eng_vdwl));
+  kimerror = KIM_ComputeArguments_SetArgumentPointerInteger(pargs,
+    KIM_COMPUTE_ARGUMENT_NAME_numberOfParticles,
+    &lmps_local_tot_num_atoms);
+  if (KIM_SupportStatus_NotEqual(kim_model_support_for_energy,
+                                 KIM_SUPPORT_STATUS_notSupported))
+    kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(pargs,
+      KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,
+      &(eng_vdwl));
 
-   kimerror = KIM_ComputeArguments_SetCallbackPointer(pargs,
-       KIM_COMPUTE_CALLBACK_NAME_GetNeighborList,
-       KIM_LANGUAGE_NAME_cpp,
-       reinterpret_cast<KIM_Function *>(get_neigh),
-       reinterpret_cast<void *>(this));
+  kimerror = KIM_ComputeArguments_SetCallbackPointer(pargs,
+    KIM_COMPUTE_CALLBACK_NAME_GetNeighborList,
+    KIM_LANGUAGE_NAME_cpp,
+    reinterpret_cast<KIM_Function *>(get_neigh),
+    reinterpret_cast<void *>(this));
 
-   if (kimerror)
-     error->all(FLERR,"Unable to register KIM pointers");
-
-   return;
+  if (kimerror) error->all(FLERR,"Unable to register KIM pointers");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -858,16 +808,14 @@ void PairKIM::set_argument_pointers()
 {
   int kimerror;
   kimerror = KIM_ComputeArguments_SetArgumentPointerDouble(
-      pargs, KIM_COMPUTE_ARGUMENT_NAME_coordinates, &(atom->x[0][0]));
+    pargs, KIM_COMPUTE_ARGUMENT_NAME_coordinates, &(atom->x[0][0]));
 
   // Set KIM pointer appropriately for particalEnergy
   if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy,
                               KIM_SUPPORT_STATUS_required)
-      && (eflag_atom != 1))
-  {
+      && (eflag_atom != 1)) {
     // reallocate per-atom energy array if necessary
-    if (atom->nmax > maxeatom)
-    {
+    if (atom->nmax > maxeatom) {
       maxeatom = atom->nmax;
       memory->destroy(eatom);
       memory->create(eatom,comm->nthreads*maxeatom,"pair:eatom");
@@ -875,31 +823,25 @@ void PairKIM::set_argument_pointers()
   }
   if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy,
                               KIM_SUPPORT_STATUS_optional)
-      && (eflag_atom != 1))
-  {
+      && (eflag_atom != 1)) {
     kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
-        pargs,
-        KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy,
-        reinterpret_cast<double * const>(NULL));
-  }
-  else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleEnergy,
-                                      KIM_SUPPORT_STATUS_notSupported))
-  {
+      pargs,
+      KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy,
+      reinterpret_cast<double * const>(NULL));
+  } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleEnergy,
+                                      KIM_SUPPORT_STATUS_notSupported)) {
     kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
         pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, eatom);
   }
 
   // Set KIM pointer appropriately for forces
   if (KIM_SupportStatus_Equal(kim_model_support_for_forces,
-                              KIM_SUPPORT_STATUS_notSupported))
-  {
+                              KIM_SUPPORT_STATUS_notSupported)) {
     kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
-        pargs,
-        KIM_COMPUTE_ARGUMENT_NAME_partialForces,
-        reinterpret_cast<double * const>(NULL));
-  }
-  else
-  {
+      pargs,
+      KIM_COMPUTE_ARGUMENT_NAME_partialForces,
+      reinterpret_cast<double * const>(NULL));
+  } else {
     kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
         pargs, KIM_COMPUTE_ARGUMENT_NAME_partialForces, &(atom->f[0][0]));
   }
@@ -907,11 +849,9 @@ void PairKIM::set_argument_pointers()
   // Set KIM pointer appropriately for particleVirial
   if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
                               KIM_SUPPORT_STATUS_required)
-      && (vflag_atom != 1))
-  {
+      && (vflag_atom != 1)) {
     // reallocate per-atom virial array if necessary
-    if (atom->nmax > maxeatom)
-    {
+    if (atom->nmax > maxeatom) {
       maxvatom = atom->nmax;
       memory->destroy(vatom);
       memory->create(vatom,comm->nthreads*maxvatom,6,"pair:vatom");
@@ -919,84 +859,72 @@ void PairKIM::set_argument_pointers()
   }
   if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
                               KIM_SUPPORT_STATUS_optional)
-      && (vflag_atom != 1))
-  {
+      && (vflag_atom != 1)) {
     kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
-        pargs,
-        KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial,
-        reinterpret_cast<double * const>(NULL));
-  }
-  else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
-                                      KIM_SUPPORT_STATUS_notSupported))
-  {
+      pargs,
+      KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial,
+      reinterpret_cast<double * const>(NULL));
+  } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
+                                        KIM_SUPPORT_STATUS_notSupported)) {
     kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
-        pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, &(vatom[0][0]));
+      pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, &(vatom[0][0]));
   }
 
-  if (kimerror)
-  {
-    error->all(FLERR,"Unable to set KIM argument pointers");
-  }
-
-  return;
+  if (kimerror) error->all(FLERR,"Unable to set KIM argument pointers");
 }
 
 /* ---------------------------------------------------------------------- */
 
 void PairKIM::set_lmps_flags()
 {
-   // determint if newton is on or off
-   lmps_using_newton = (force->newton_pair == 1);
+  // determint if newton is on or off
+  lmps_using_newton = (force->newton_pair == 1);
 
-   // determine if running with pair hybrid
-   if (force->pair_match("hybrid",0))
-   {
-     error->all(FLERR,"pair_kim does not support hybrid");
-   }
+  // determine if running with pair hybrid
+  if (force->pair_match("hybrid",0))
+    error->all(FLERR,"pair_kim does not support hybrid");
 
-   // determine unit system and set lmps_units flag
-   if ((strcmp(update->unit_style,"real")==0)) {
-     lmps_units = REAL;
-     lengthUnit = KIM_LENGTH_UNIT_A;
-     energyUnit = KIM_ENERGY_UNIT_kcal_mol;
-     chargeUnit = KIM_CHARGE_UNIT_e;
-     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
-     timeUnit = KIM_TIME_UNIT_fs;
-   } else if ((strcmp(update->unit_style,"metal")==0)) {
-     lmps_units = METAL;
-     lengthUnit = KIM_LENGTH_UNIT_A;
-     energyUnit = KIM_ENERGY_UNIT_eV;
-     chargeUnit = KIM_CHARGE_UNIT_e;
-     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
-     timeUnit = KIM_TIME_UNIT_ps;
-   } else if ((strcmp(update->unit_style,"si")==0)) {
-     lmps_units = SI;
-     lengthUnit = KIM_LENGTH_UNIT_m;
-     energyUnit = KIM_ENERGY_UNIT_J;
-     chargeUnit = KIM_CHARGE_UNIT_C;
-     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
-     timeUnit = KIM_TIME_UNIT_s;
-   } else if ((strcmp(update->unit_style,"cgs")==0)) {
-     lmps_units = CGS;
-     lengthUnit = KIM_LENGTH_UNIT_cm;
-     energyUnit = KIM_ENERGY_UNIT_erg;
-     chargeUnit = KIM_CHARGE_UNIT_statC;
-     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
-     timeUnit = KIM_TIME_UNIT_s;
-   } else if ((strcmp(update->unit_style,"electron")==0)) {
-     lmps_units = ELECTRON;
-     lengthUnit = KIM_LENGTH_UNIT_Bohr;
-     energyUnit = KIM_ENERGY_UNIT_Hartree;
-     chargeUnit = KIM_CHARGE_UNIT_e;
-     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
-     timeUnit = KIM_TIME_UNIT_fs;
-   } else if ((strcmp(update->unit_style,"lj")==0)) {
-     error->all(FLERR,"LAMMPS unit_style lj not supported by KIM models");
-   } else {
-     error->all(FLERR,"Unknown unit_style");
-   }
-
-   return;
+  // determine unit system and set lmps_units flag
+  if ((strcmp(update->unit_style,"real")==0)) {
+    lmps_units = REAL;
+    lengthUnit = KIM_LENGTH_UNIT_A;
+    energyUnit = KIM_ENERGY_UNIT_kcal_mol;
+    chargeUnit = KIM_CHARGE_UNIT_e;
+    temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+    timeUnit = KIM_TIME_UNIT_fs;
+  } else if ((strcmp(update->unit_style,"metal")==0)) {
+    lmps_units = METAL;
+    lengthUnit = KIM_LENGTH_UNIT_A;
+    energyUnit = KIM_ENERGY_UNIT_eV;
+    chargeUnit = KIM_CHARGE_UNIT_e;
+    temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+    timeUnit = KIM_TIME_UNIT_ps;
+  } else if ((strcmp(update->unit_style,"si")==0)) {
+    lmps_units = SI;
+    lengthUnit = KIM_LENGTH_UNIT_m;
+    energyUnit = KIM_ENERGY_UNIT_J;
+    chargeUnit = KIM_CHARGE_UNIT_C;
+    temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+    timeUnit = KIM_TIME_UNIT_s;
+  } else if ((strcmp(update->unit_style,"cgs")==0)) {
+    lmps_units = CGS;
+    lengthUnit = KIM_LENGTH_UNIT_cm;
+    energyUnit = KIM_ENERGY_UNIT_erg;
+    chargeUnit = KIM_CHARGE_UNIT_statC;
+    temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+    timeUnit = KIM_TIME_UNIT_s;
+  } else if ((strcmp(update->unit_style,"electron")==0)) {
+    lmps_units = ELECTRON;
+    lengthUnit = KIM_LENGTH_UNIT_Bohr;
+    energyUnit = KIM_ENERGY_UNIT_Hartree;
+    chargeUnit = KIM_CHARGE_UNIT_e;
+    temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+    timeUnit = KIM_TIME_UNIT_fs;
+  } else if ((strcmp(update->unit_style,"lj")==0)) {
+    error->all(FLERR,"LAMMPS unit_style lj not supported by KIM models");
+  } else {
+    error->all(FLERR,"Unknown unit_style");
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1007,8 +935,7 @@ int PairKIM::check_for_routine_compatibility()
   int numberOfModelRoutineNames;
   KIM_MODEL_ROUTINE_NAME_GetNumberOfModelRoutineNames(
       &numberOfModelRoutineNames);
-  for (int i = 0; i < numberOfModelRoutineNames; ++i)
-  {
+  for (int i = 0; i < numberOfModelRoutineNames; ++i) {
     KIM_ModelRoutineName modelRoutineName;
     KIM_MODEL_ROUTINE_NAME_GetModelRoutineName(i, &modelRoutineName);
 
@@ -1016,10 +943,9 @@ int PairKIM::check_for_routine_compatibility()
     int required;
     int error = KIM_Model_IsRoutinePresent(
         pkim, modelRoutineName, &present, &required);
-    if (error) { return true; }
+    if (error) return true;
 
-    if ((present == true) && (required == true))
-    {
+    if ((present == true) && (required == true)) {
       if (!(KIM_ModelRoutineName_Equal(modelRoutineName,
                                        KIM_MODEL_ROUTINE_NAME_Create)
             || KIM_ModelRoutineName_Equal(
@@ -1033,8 +959,9 @@ int PairKIM::check_for_routine_compatibility()
                    modelRoutineName,
                    KIM_MODEL_ROUTINE_NAME_ComputeArgumentsDestroy)
             || KIM_ModelRoutineName_Equal(modelRoutineName,
-                                          KIM_MODEL_ROUTINE_NAME_Destroy)))
-      { return true; }
+                                          KIM_MODEL_ROUTINE_NAME_Destroy))) {
+        return true;
+      }
     }
   }
 
@@ -1049,8 +976,7 @@ void PairKIM::set_kim_model_has_flags()
   int numberOfComputeArgumentNames;
   KIM_COMPUTE_ARGUMENT_NAME_GetNumberOfComputeArgumentNames(
       &numberOfComputeArgumentNames);
-  for (int i = 0; i < numberOfComputeArgumentNames; ++i)
-  {
+  for (int i = 0; i < numberOfComputeArgumentNames; ++i) {
     KIM_ComputeArgumentName computeArgumentName;
     KIM_COMPUTE_ARGUMENT_NAME_GetComputeArgumentName(
         i, &computeArgumentName);
@@ -1059,32 +985,24 @@ void PairKIM::set_kim_model_has_flags()
         pargs, computeArgumentName, &supportStatus);
 
     if (KIM_ComputeArgumentName_Equal(computeArgumentName,
-                                      KIM_COMPUTE_ARGUMENT_NAME_partialEnergy)
-       )
+                                      KIM_COMPUTE_ARGUMENT_NAME_partialEnergy))
       kim_model_support_for_energy = supportStatus;
     else if (KIM_ComputeArgumentName_Equal(
-                 computeArgumentName, KIM_COMPUTE_ARGUMENT_NAME_partialForces)
-            )
+                 computeArgumentName, KIM_COMPUTE_ARGUMENT_NAME_partialForces))
       kim_model_support_for_forces = supportStatus;
-    else if
-        (KIM_ComputeArgumentName_Equal(
-            computeArgumentName,
-            KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy)\
-        )
+    else if (KIM_ComputeArgumentName_Equal(
+               computeArgumentName,
+               KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy))
       kim_model_support_for_particleEnergy = supportStatus;
-    else if
-        (KIM_ComputeArgumentName_Equal(
-            computeArgumentName,
-            KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial)
-        )
+    else if (KIM_ComputeArgumentName_Equal(
+               computeArgumentName,
+               KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial))
       kim_model_support_for_particleVirial = supportStatus;
-    else if (KIM_SupportStatus_Equal(supportStatus, KIM_SUPPORT_STATUS_required)
-            )
-    {
-      std::stringstream msg;
-      msg << "KIM Model requires unsupported compute argument: "
-          << KIM_ComputeArgumentName_ToString(computeArgumentName);
-      error->all(FLERR, msg.str().c_str());
+    else if (KIM_SupportStatus_Equal(supportStatus,
+                                     KIM_SUPPORT_STATUS_required)) {
+      std::string msg("KIM Model requires unsupported compute argument: ");
+      msg += KIM_ComputeArgumentName_ToString(computeArgumentName);
+      error->all(FLERR, msg.c_str());
     }
   }
 
@@ -1111,20 +1029,15 @@ void PairKIM::set_kim_model_has_flags()
   int numberOfComputeCallbackNames;
   KIM_COMPUTE_CALLBACK_NAME_GetNumberOfComputeCallbackNames(
       &numberOfComputeCallbackNames);
-  for (int i = 0; i < numberOfComputeCallbackNames; ++i)
-  {
+  for (int i = 0; i < numberOfComputeCallbackNames; ++i) {
     KIM_ComputeCallbackName computeCallbackName;
-    KIM_COMPUTE_CALLBACK_NAME_GetComputeCallbackName(
-        i, &computeCallbackName);
+    KIM_COMPUTE_CALLBACK_NAME_GetComputeCallbackName(i, &computeCallbackName);
     KIM_SupportStatus supportStatus;
-    KIM_ComputeArguments_GetCallbackSupportStatus(
-        pargs, computeCallbackName, &supportStatus);
+    KIM_ComputeArguments_GetCallbackSupportStatus(pargs,
+                                                  computeCallbackName,
+                                                  &supportStatus);
 
     if (KIM_SupportStatus_Equal(supportStatus, KIM_SUPPORT_STATUS_required))
-    {
       error->all(FLERR,"KIM Model requires unsupported compute callback");
-    }
   }
-
-  return;
 }
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index dcfb4a8af0..37a6be1e5b 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ryan S. Elliott (UMinn)
+   Contributing authors: Ryan S. Elliott (UMinn), Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
@@ -65,110 +65,115 @@ PairStyle(kim,PairKIM)
 // includes from KIM & LAMMPS
 class KIM_API_model;
 #include "pair.h"
+
 extern "C" {
 #include "KIM_SimulatorHeaders.h"
 }
 #include "KIM_SimulatorModel.hpp"
-#include <sstream>
-
 
 namespace LAMMPS_NS {
 
-   class PairKIM : public Pair {
-   public:
-      PairKIM(class LAMMPS*);
-      ~PairKIM();
+class PairKIM : public Pair {
+ public:
+  PairKIM(class LAMMPS*);
+  ~PairKIM();
 
-      // LAMMPS Pair class virtual function prototypes
-      virtual void compute(int, int);
-      virtual void settings(int, char**);
-      virtual void coeff(int, char**);
-      virtual void init_style();
-      virtual void init_list(int id, NeighList *ptr);
-      virtual double init_one(int, int);
-      virtual int pack_reverse_comm(int, int, double*);
-      virtual void unpack_reverse_comm(int, int*, double*);
-      virtual double memory_usage();
+  // LAMMPS Pair class virtual function prototypes
+  virtual void compute(int, int);
+  virtual void settings(int, char**);
+  virtual void coeff(int, char**);
+  virtual void init_style();
+  virtual void init_list(int id, NeighList *ptr);
+  virtual double init_one(int, int);
+  virtual int pack_reverse_comm(int, int, double*);
+  virtual void unpack_reverse_comm(int, int*, double*);
+  virtual double memory_usage();
 
-   protected:
-      // (nearly) all bool flags are not initialized in constructor, but set
-      // explicitly in the indicated function.  All other data members are
-      // initialized in constructor
-      int settings_call_count;
-      int init_style_call_count;
+ protected:
+  // (nearly) all bool flags are not initialized in constructor, but set
+  // explicitly in the indicated function.  All other data members are
+  // initialized in constructor
+  int settings_call_count;
+  int init_style_call_count;
 
-      // values set in settings()
-      char* kim_modelname;
+  // values set in settings()
+  char* kim_modelname;
 
-      // values set in coeff()
+  // values set in coeff()
 
-      // values set in allocate(), called by coeff()
-      virtual void allocate();
-      int* lmps_map_species_to_unique;
+  // values set in allocate(), called by coeff()
+  virtual void allocate();
+  int* lmps_map_species_to_unique;
 
-      // values set in coeff(), after calling allocate()
-      char** lmps_unique_elements;  // names of unique elements given
-                                    // in pair_coeff command
-      int lmps_num_unique_elements;
+  // values set in coeff(), after calling allocate()
+  char** lmps_unique_elements;  // names of unique elements given
+                                // in pair_coeff command
+  int lmps_num_unique_elements;
 
-      // values set in set_lmps_flags(), called from init_style()
-      bool lmps_using_newton;
-      bool lmps_using_molecular;
-      enum unit_sys {REAL, METAL, SI, CGS, ELECTRON};
-      unit_sys lmps_units;
-      KIM_LengthUnit lengthUnit;
-      KIM_EnergyUnit energyUnit;
-      KIM_ChargeUnit chargeUnit;
-      KIM_TemperatureUnit temperatureUnit;
-      KIM_TimeUnit timeUnit;
+  // values set in set_lmps_flags(), called from init_style()
+  bool lmps_using_newton;
+  bool lmps_using_molecular;
+  enum unit_sys {REAL, METAL, SI, CGS, ELECTRON};
+  unit_sys lmps_units;
+  KIM_LengthUnit lengthUnit;
+  KIM_EnergyUnit energyUnit;
+  KIM_ChargeUnit chargeUnit;
+  KIM_TemperatureUnit temperatureUnit;
+  KIM_TimeUnit timeUnit;
 
-      KIM::SimulatorModel * simulatorModel;
-      KIM_Model * pkim;
-      KIM_ComputeArguments * pargs;
+  KIM::SimulatorModel * simulatorModel;
+  KIM_Model * pkim;
+  KIM_ComputeArguments * pargs;
 
-      // values set in set_kim_model_has_flags(), called by kim_init()
-      KIM_SupportStatus kim_model_support_for_energy;
-      KIM_SupportStatus kim_model_support_for_forces;
-      KIM_SupportStatus kim_model_support_for_particleEnergy;
-      KIM_SupportStatus kim_model_support_for_particleVirial;
+  // values set in set_kim_model_has_flags(), called by kim_init()
+  KIM_SupportStatus kim_model_support_for_energy;
+  KIM_SupportStatus kim_model_support_for_forces;
+  KIM_SupportStatus kim_model_support_for_particleEnergy;
+  KIM_SupportStatus kim_model_support_for_particleVirial;
 
-      // values set in kim_init()
-      bool kim_init_ok;
-      int lmps_local_tot_num_atoms;
-      double kim_global_influence_distance;  // KIM Model cutoff value
-      int kim_number_of_neighbor_lists;
-      double const * kim_cutoff_values;
-      int const * modelWillNotRequestNeighborsOfNoncontributingParticles;
-       class NeighList ** neighborLists;
+  // values set in kim_init()
+  bool kim_init_ok;
+  int lmps_local_tot_num_atoms;
+  double kim_global_influence_distance;  // KIM Model cutoff value
+  int kim_number_of_neighbor_lists;
+  double const * kim_cutoff_values;
+  int const * modelWillNotRequestNeighborsOfNoncontributingParticles;
+  class NeighList ** neighborLists;
 
-      // values set in init_style()
-      bool kim_particle_codes_ok;
-      int *kim_particle_codes;
+  // values set in init_style()
+  bool kim_particle_codes_ok;
+  int *kim_particle_codes;
 
-      // values set in compute()
-      int lmps_maxalloc;              // max allocated memory value
-      int* kim_particleSpecies;       // array of KIM particle species
-      int* kim_particleContributing;  // array of KIM particle contributing
-      int* lmps_stripped_neigh_list;  // neighbors of one atom, used when LAMMPS
-                                      // is in molecular mode
-      int** lmps_stripped_neigh_ptr;  // pointer into lists
+  // values set in compute()
+  int lmps_maxalloc;              // max allocated memory value
+  int* kim_particleSpecies;       // array of KIM particle species
+  int* kim_particleContributing;  // array of KIM particle contributing
+  int* lmps_stripped_neigh_list;  // neighbors of one atom, used when LAMMPS
+                                  // is in molecular mode
+  int** lmps_stripped_neigh_ptr;  // pointer into lists
 
-      // KIM specific helper functions
-      virtual void set_contributing();
-      virtual void kim_init();
-      virtual void kim_free();
-      virtual void set_argument_pointers();
-      virtual void set_lmps_flags();
-      virtual void set_kim_model_has_flags();
-      virtual int check_for_routine_compatibility();
-      // static methods used as callbacks from KIM
-      static int get_neigh(
-         void const * const dataObject,
-         int const numberOfCutoffs, double const * const cutoffs,
-         int const neighborListIndex, int const particleNumber,
-         int * const numberOfNeighbors,
-         int const ** const neighborsOfParticle);
-   };
+  // LAMMPS Simulator model support
+  Pair *simulator_class;
+  char *simulator_style;
+  virtual void simulator_init();
+  virtual void simulator_free();
+
+  // KIM specific helper functions
+  virtual void set_contributing();
+  virtual void kim_init();
+  virtual void kim_free();
+  virtual void set_argument_pointers();
+  virtual void set_lmps_flags();
+  virtual void set_kim_model_has_flags();
+  virtual int check_for_routine_compatibility();
+  // static methods used as callbacks from KIM
+  static int get_neigh(
+    void const * const dataObject,
+    int const numberOfCutoffs, double const * const cutoffs,
+    int const neighborListIndex, int const particleNumber,
+    int * const numberOfNeighbors,
+    int const ** const neighborsOfParticle);
+};
 }
 
 #endif

From 6d84bd6138fedd3738979e791244ccc4f38b6606 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 10 May 2019 10:34:01 -0600
Subject: [PATCH 074/760] Added compute_beta()

---
 src/SNAP/pair_snap.cpp | 43 +++++++++++++++++++++---------------------
 src/SNAP/pair_snap.h   |  3 +++
 src/SNAP/sna.cpp       |  8 ++++----
 3 files changed, 29 insertions(+), 25 deletions(-)

diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 73faaa71f7..268e5663da 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -116,6 +116,7 @@ PairSNAP::~PairSNAP()
     memory->destroy(radelem);
     memory->destroy(wjelem);
     memory->destroy(coeffelem);
+    memory->destroy(beta);
   }
 
   // Need to set this because restart not handled by PairHybrid
@@ -246,14 +247,15 @@ void PairSNAP::compute_regular(int eflag, int vflag)
     }
 
     // for neighbors of I within cutoff:
-    // compute dUi/drj and dBi/drj
-    // Fij = dEi/dRj = -dEi/dRi => add to Fi, subtract from Fj
+    // compute Fij = dEi/dRj = -dEi/dRi 
+    // add to Fi, subtract from Fj
 
-    double* coeffi = coeffelem[ielem];
+    // compute dE_i/dB_i = beta_i
 
-    // omit beta0 from beta vector
+    compute_betai(ielem);
+
+    // compute beta_i*Z_i = Y_i
 
-    double* beta = coeffi+1; 
     snaptr->compute_yi(beta);
 
     for (int jj = 0; jj < ninside; jj++) {
@@ -261,22 +263,6 @@ void PairSNAP::compute_regular(int eflag, int vflag)
       snaptr->compute_duidrj(snaptr->rij[jj],
                              snaptr->wj[jj],snaptr->rcutij[jj]);
 
-//       snaptr->compute_dbidrj();
-//       snaptr->copy_dbi2dbvec();
-
-//       fij[0] = 0.0;
-//       fij[1] = 0.0;
-//       fij[2] = 0.0;
-
-//       // linear contributions
-
-//       for (int k = 1; k <= ncoeff; k++) {
-//         double bgb = coeffi[k];
-//         fij[0] += bgb*snaptr->dbvec[k-1][0];
-//         fij[1] += bgb*snaptr->dbvec[k-1][1];
-//         fij[2] += bgb*snaptr->dbvec[k-1][2];
-//       }
-
 //       // quadratic contributions
 
 //       if (quadraticflag) {
@@ -326,6 +312,7 @@ void PairSNAP::compute_regular(int eflag, int vflag)
 
       // evdwl = energy of atom I, sum over coeffs_k * Bi_k
 
+      double* coeffi = coeffelem[ielem];
       evdwl = coeffi[0];
       if (!quadraticflag) {
         snaptr->compute_bi();
@@ -1306,6 +1293,18 @@ void PairSNAP::build_per_atom_arrays()
 #endif
 }
 
+/* ----------------------------------------------------------------------
+   compute beta_i 
+------------------------------------------------------------------------- */
+
+void PairSNAP::compute_betai(int ielem)
+{
+  double* coeffi = coeffelem[ielem];
+
+  for (int k = 1; k <= ncoeff; k++)
+    beta[k-1] = coeffi[k];
+}
+
 /* ----------------------------------------------------------------------
    allocate all arrays
 ------------------------------------------------------------------------- */
@@ -1434,6 +1433,7 @@ void PairSNAP::coeff(int narg, char **arg)
     memory->destroy(radelem);
     memory->destroy(wjelem);
     memory->destroy(coeffelem);
+    memory->destroy(beta);
   }
 
   char* type1 = arg[0];
@@ -1631,6 +1631,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
   memory->create(radelem,nelements,"pair:radelem");
   memory->create(wjelem,nelements,"pair:wjelem");
   memory->create(coeffelem,nelements,ncoeffall,"pair:coeffelem");
+  memory->create(beta,ncoeffall,"pair:beta");
 
   // Loop over nelements blocks in the SNAP coefficient file
 
diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h
index 1fa065755c..33d1fb8bc9 100644
--- a/src/SNAP/pair_snap.h
+++ b/src/SNAP/pair_snap.h
@@ -55,6 +55,8 @@ protected:
   void set_sna_to_shared(int snaid,int i);
   void build_per_atom_arrays();
 
+  void compute_betai(int);
+
   int schedule_user;
   double schedule_time_guided;
   double schedule_time_dynamic;
@@ -99,6 +101,7 @@ protected:
   double *radelem;              // element radii
   double *wjelem;               // elements weights
   double **coeffelem;           // element bispectrum coefficients
+  double* beta;                 // beta for current atom
   int *map;                     // mapping from atom types to elements
   int twojmax, diagonalstyle, switchflag, bzeroflag;
   double rfac0, rmin0, wj1, wj2;
diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index d30d94dc9d..b729e4d0d6 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -1653,10 +1653,10 @@ void SNA::create_twojmax_arrays()
                    "sna:uarraytot");
     memory->create(zarray_i, jdim, jdim, jdim, jdim, jdim,
                    "sna:zarray");
-  memory->create(yarray_r, jdim, jdim, jdim,
-                 "sna:yarray");
-  memory->create(yarray_i, jdim, jdim, jdim,
-                 "sna:yarray");
+    memory->create(yarray_r, jdim, jdim, jdim,
+                   "sna:yarray");
+    memory->create(yarray_i, jdim, jdim, jdim,
+                   "sna:yarray");
   }
 
 }

From a1f421cd5400de9cb0c486cd7b32e936f09c9eb0 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sat, 11 May 2019 12:41:54 -0600
Subject: [PATCH 075/760] Moved compute_beta outside of main force loop

---
 src/SNAP/pair_snap.cpp | 37 +++++++++++++++++++++++++------------
 src/SNAP/pair_snap.h   |  5 +++--
 2 files changed, 28 insertions(+), 14 deletions(-)

diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 268e5663da..0bf367b5dc 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -86,7 +86,7 @@ PairSNAP::PairSNAP(LAMMPS *lmp) : Pair(lmp)
   i_uarraytot_r = NULL;
   i_uarraytot_i = NULL;
   i_zarray_r = NULL;
-  i_zarray_i =NULL;
+  i_zarray_i = NULL;
 
   use_shared_arrays = 0;
 
@@ -101,6 +101,7 @@ PairSNAP::PairSNAP(LAMMPS *lmp) : Pair(lmp)
 
   sna = NULL;
 
+  beta_max = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -189,6 +190,15 @@ void PairSNAP::compute_regular(int eflag, int vflag)
   int newton_pair = force->newton_pair;
   class SNA* snaptr = sna[0];
 
+  if (beta_max < list->inum) {
+    memory->grow(beta,list->inum,ncoeff,"PairSNAP:beta");
+    beta_max = list->inum;
+  }
+
+  // compute dE_i/dB_i = beta_i for all i in list
+
+  compute_beta();
+
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
@@ -250,13 +260,9 @@ void PairSNAP::compute_regular(int eflag, int vflag)
     // compute Fij = dEi/dRj = -dEi/dRi 
     // add to Fi, subtract from Fj
 
-    // compute dE_i/dB_i = beta_i
-
-    compute_betai(ielem);
-
     // compute beta_i*Z_i = Y_i
 
-    snaptr->compute_yi(beta);
+    snaptr->compute_yi(beta[ii]);
 
     for (int jj = 0; jj < ninside; jj++) {
       int j = snaptr->inside[jj];
@@ -1294,15 +1300,23 @@ void PairSNAP::build_per_atom_arrays()
 }
 
 /* ----------------------------------------------------------------------
-   compute beta_i 
+   compute beta
 ------------------------------------------------------------------------- */
 
-void PairSNAP::compute_betai(int ielem)
+void PairSNAP::compute_beta()
 {
-  double* coeffi = coeffelem[ielem];
+  int i;
+  int *type = atom->type;
 
-  for (int k = 1; k <= ncoeff; k++)
-    beta[k-1] = coeffi[k];
+  for (int ii = 0; ii < list->inum; ii++) {
+    i = list->ilist[ii];
+    const int itype = type[i];
+    const int ielem = map[itype];
+    double* coeffi = coeffelem[ielem];
+
+    for (int k = 1; k <= ncoeff; k++)
+      beta[ii][k-1] = coeffi[k];
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -1631,7 +1645,6 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
   memory->create(radelem,nelements,"pair:radelem");
   memory->create(wjelem,nelements,"pair:wjelem");
   memory->create(coeffelem,nelements,ncoeffall,"pair:coeffelem");
-  memory->create(beta,ncoeffall,"pair:beta");
 
   // Loop over nelements blocks in the SNAP coefficient file
 
diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h
index 33d1fb8bc9..94d21162e2 100644
--- a/src/SNAP/pair_snap.h
+++ b/src/SNAP/pair_snap.h
@@ -55,7 +55,7 @@ protected:
   void set_sna_to_shared(int snaid,int i);
   void build_per_atom_arrays();
 
-  void compute_betai(int);
+  void compute_beta();
 
   int schedule_user;
   double schedule_time_guided;
@@ -101,11 +101,12 @@ protected:
   double *radelem;              // element radii
   double *wjelem;               // elements weights
   double **coeffelem;           // element bispectrum coefficients
-  double* beta;                 // beta for current atom
+  double** beta;                // betas for all atoms in list
   int *map;                     // mapping from atom types to elements
   int twojmax, diagonalstyle, switchflag, bzeroflag;
   double rfac0, rmin0, wj1, wj2;
   int rcutfacflag, twojmaxflag; // flags for required parameters
+  int beta_max;                 // length of beta
 };
 
 }

From e13c661f774ea40f39b042f46d540c703fb88c5d Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sat, 11 May 2019 12:54:18 -0600
Subject: [PATCH 076/760] Added placeholder for neural network SNAP potential

---
 src/SNAP/pair_nn_snap.cpp | 1824 +++++++++++++++++++++++++++++++++++++
 src/SNAP/pair_nn_snap.h   |  184 ++++
 2 files changed, 2008 insertions(+)
 create mode 100644 src/SNAP/pair_nn_snap.cpp
 create mode 100644 src/SNAP/pair_nn_snap.h

diff --git a/src/SNAP/pair_nn_snap.cpp b/src/SNAP/pair_nn_snap.cpp
new file mode 100644
index 0000000000..e90f6d6b1b
--- /dev/null
+++ b/src/SNAP/pair_nn_snap.cpp
@@ -0,0 +1,1824 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+#include "pair_nn_snap.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "force.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "sna.h"
+#include "openmp_snap.h"
+#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+#define MAXLINE 1024
+#define MAXWORD 3
+
+// Outstanding issues with quadratic term
+// 1. there seems to a problem with compute_optimized energy calc
+// it does not match compute_regular, even when quadratic coeffs = 0
+
+/* ---------------------------------------------------------------------- */
+
+PairNNSNAP::PairNNSNAP(LAMMPS *lmp) : Pair(lmp)
+{
+  single_enable = 0;
+  restartinfo = 0;
+  one_coeff = 1;
+  manybody_flag = 1;
+
+  nelements = 0;
+  elements = NULL;
+  radelem = NULL;
+  wjelem = NULL;
+  coeffelem = NULL;
+
+  nmax = 0;
+  nthreads = 1;
+
+  schedule_user = 0;
+  schedule_time_guided = -1;
+  schedule_time_dynamic = -1;
+  ncalls_neigh =-1;
+
+  ilistmask_max = 0;
+  ilistmask = NULL;
+  ghostinum = 0;
+  ghostilist_max = 0;
+  ghostilist = NULL;
+  ghostnumneigh_max = 0;
+  ghostnumneigh = NULL;
+  ghostneighs = NULL;
+  ghostfirstneigh = NULL;
+  ghostneighs_total = 0;
+  ghostneighs_max = 0;
+
+  i_max = 0;
+  i_neighmax = 0;
+  i_numpairs = 0;
+  i_rij = NULL;
+  i_inside = NULL;
+  i_wj = NULL;
+  i_rcutij = NULL;
+  i_ninside = NULL;
+  i_pairs = NULL;
+  i_uarraytot_r = NULL;
+  i_uarraytot_i = NULL;
+  i_zarray_r = NULL;
+  i_zarray_i = NULL;
+
+  use_shared_arrays = 0;
+
+#ifdef TIMING_INFO
+  timers[0] = 0;
+  timers[1] = 0;
+  timers[2] = 0;
+  timers[3] = 0;
+#endif
+
+  // Need to set this because restart not handled by PairHybrid
+
+  sna = NULL;
+
+  beta_max = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairNNSNAP::~PairNNSNAP()
+{
+  if (copymode) return;
+
+  if (nelements) {
+    for (int i = 0; i < nelements; i++)
+      delete[] elements[i];
+    delete[] elements;
+    memory->destroy(radelem);
+    memory->destroy(wjelem);
+    memory->destroy(coeffelem);
+    memory->destroy(beta);
+  }
+
+  // Need to set this because restart not handled by PairHybrid
+
+  if (sna) {
+
+#ifdef TIMING_INFO
+    double time[5];
+    double timeave[5];
+    double timeave_mpi[5];
+    double timemax_mpi[5];
+
+    for (int i = 0; i < 5; i++) {
+      time[i] = 0;
+      timeave[i] = 0;
+      for (int tid = 0; tid<nthreads; tid++) {
+        if (sna[tid]->timers[i]>time[i])
+          time[i] = sna[tid]->timers[i];
+        timeave[i] += sna[tid]->timers[i];
+      }
+      timeave[i] /= nthreads;
+    }
+    MPI_Reduce(timeave, timeave_mpi, 5, MPI_DOUBLE, MPI_SUM, 0, world);
+    MPI_Reduce(time, timemax_mpi, 5, MPI_DOUBLE, MPI_MAX, 0, world);
+#endif
+
+    for (int tid = 0; tid<nthreads; tid++)
+      delete sna[tid];
+    delete [] sna;
+
+  }
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    memory->destroy(map);
+  }
+
+}
+
+void PairNNSNAP::compute(int eflag, int vflag)
+{
+//   if (use_optimized)
+//     compute_optimized(eflag, vflag);
+//   else
+
+// hard-code compute_regular()
+ 
+    compute_regular(eflag, vflag);
+}
+
+/* ----------------------------------------------------------------------
+   This version is a straightforward implementation
+   ---------------------------------------------------------------------- */
+
+void PairNNSNAP::compute_regular(int eflag, int vflag)
+{
+  int i,j,jnum,ninside;
+  double delx,dely,delz,evdwl,rsq;
+  double fij[3];
+  int *jlist,*numneigh,**firstneigh;
+  evdwl = 0.0;
+
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+  class SNA* snaptr = sna[0];
+
+  if (beta_max < list->inum) {
+    memory->grow(beta,list->inum,ncoeff,"PairNNSNAP:beta");
+    beta_max = list->inum;
+  }
+
+  // compute dE_i/dB_i = beta_i for all i in list
+
+  compute_beta();
+
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  for (int ii = 0; ii < list->inum; ii++) {
+    i = list->ilist[ii];
+
+    const double xtmp = x[i][0];
+    const double ytmp = x[i][1];
+    const double ztmp = x[i][2];
+    const int itype = type[i];
+    const int ielem = map[itype];
+    const double radi = radelem[ielem];
+
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    // insure rij, inside, wj, and rcutij are of size jnum
+
+    snaptr->grow_rij(jnum);
+
+    // rij[][3] = displacements between atom I and those neighbors
+    // inside = indices of neighbors of I within cutoff
+    // wj = weights for neighbors of I within cutoff
+    // rcutij = cutoffs for neighbors of I within cutoff
+    // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
+
+    ninside = 0;
+    for (int jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      delx = x[j][0] - xtmp;
+      dely = x[j][1] - ytmp;
+      delz = x[j][2] - ztmp;
+      rsq = delx*delx + dely*dely + delz*delz;
+      int jtype = type[j];
+      int jelem = map[jtype];
+
+      if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
+        snaptr->rij[ninside][0] = delx;
+        snaptr->rij[ninside][1] = dely;
+        snaptr->rij[ninside][2] = delz;
+        snaptr->inside[ninside] = j;
+        snaptr->wj[ninside] = wjelem[jelem];
+        snaptr->rcutij[ninside] = (radi + radelem[jelem])*rcutfac;
+        ninside++;
+      }
+    }
+
+    // compute Ui, Zi, and Bi for atom I
+
+    snaptr->compute_ui(ninside);
+    snaptr->compute_zi();
+    if (quadraticflag) {
+      snaptr->compute_bi();
+      snaptr->copy_bi2bvec();
+    }
+
+    // for neighbors of I within cutoff:
+    // compute Fij = dEi/dRj = -dEi/dRi 
+    // add to Fi, subtract from Fj
+
+    // compute beta_i*Z_i = Y_i
+
+    snaptr->compute_yi(beta[ii]);
+
+    for (int jj = 0; jj < ninside; jj++) {
+      int j = snaptr->inside[jj];
+      snaptr->compute_duidrj(snaptr->rij[jj],
+                             snaptr->wj[jj],snaptr->rcutij[jj]);
+
+//       // quadratic contributions
+
+//       if (quadraticflag) {
+//         int k = ncoeff+1;
+//         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+//           double bveci = snaptr->bvec[icoeff];
+//           double fack = coeffi[k]*bveci;
+//           double* dbveci = snaptr->dbvec[icoeff];
+//           fij[0] += fack*dbveci[0];
+//           fij[1] += fack*dbveci[1];
+//           fij[2] += fack*dbveci[2];
+//           k++;
+//           for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+//             double facki = coeffi[k]*bveci;
+//             double fackj = coeffi[k]*snaptr->bvec[jcoeff];
+//             double* dbvecj = snaptr->dbvec[jcoeff];
+
+//             fij[0] += facki*dbvecj[0]+fackj*dbveci[0];
+//             fij[1] += facki*dbvecj[1]+fackj*dbveci[1];
+//             fij[2] += facki*dbvecj[2]+fackj*dbveci[2];
+//             k++;
+//           }
+//         }
+//       }
+
+      snaptr->compute_deidrj(fij);
+
+      f[i][0] += fij[0];
+      f[i][1] += fij[1];
+      f[i][2] += fij[2];
+      f[j][0] -= fij[0];
+      f[j][1] -= fij[1];
+      f[j][2] -= fij[2];
+
+      // tally per-atom virial contribution
+
+      if (vflag)
+        ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0,
+                     fij[0],fij[1],fij[2],
+                     -snaptr->rij[jj][0],-snaptr->rij[jj][1],
+                     -snaptr->rij[jj][2]);
+    }
+
+    // tally energy contribution
+
+    if (eflag) {
+
+      // evdwl = energy of atom I, sum over coeffs_k * Bi_k
+
+      double* coeffi = coeffelem[ielem];
+      evdwl = coeffi[0];
+      if (!quadraticflag) {
+        snaptr->compute_bi();
+        snaptr->copy_bi2bvec();
+      }
+
+      // E = beta.B + 0.5*B^t.alpha.B
+      // coeff[k] = beta[k-1] or
+      // coeff[k] = alpha_ii or
+      // coeff[k] = alpha_ij = alpha_ji, j != i
+
+      // linear contributions
+
+      for (int k = 1; k <= ncoeff; k++)
+        evdwl += coeffi[k]*snaptr->bvec[k-1];
+
+      // quadratic contributions
+
+      if (quadraticflag) {
+        int k = ncoeff+1;
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+          double bveci = snaptr->bvec[icoeff];
+          evdwl += 0.5*coeffi[k++]*bveci*bveci;
+          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+            evdwl += coeffi[k++]*bveci*snaptr->bvec[jcoeff];
+          }
+        }
+      }
+      ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
+    }
+
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+
+/* ----------------------------------------------------------------------
+   This version is optimized for threading, micro-load balancing
+   ---------------------------------------------------------------------- */
+
+void PairNNSNAP::compute_optimized(int eflag, int vflag)
+{
+  // if reneighboring took place do load_balance if requested
+  if (do_load_balance > 0 &&
+      (neighbor->ncalls != ncalls_neigh)) {
+    ghostinum = 0;
+    // reset local ghost neighbor lists
+    ncalls_neigh = neighbor->ncalls;
+    if (ilistmask_max < list->inum) {
+      memory->grow(ilistmask,list->inum,"PairSnap::ilistmask");
+      ilistmask_max = list->inum;
+    }
+    for (int i = 0; i < list->inum; i++)
+      ilistmask[i] = 1;
+
+    //multiple passes for loadbalancing
+    for (int i = 0; i < do_load_balance; i++)
+      load_balance();
+  }
+
+  int numpairs = 0;
+  for (int ii = 0; ii < list->inum; ii++) {
+    if ((do_load_balance <= 0) || ilistmask[ii]) {
+      int i = list->ilist[ii];
+      int jnum = list->numneigh[i];
+      numpairs += jnum;
+    }
+  }
+
+  if (do_load_balance)
+    for (int ii = 0; ii < ghostinum; ii++) {
+      int i = ghostilist[ii];
+      int jnum = ghostnumneigh[i];
+      numpairs += jnum;
+    }
+
+  // optimized schedule setting
+
+  int time_dynamic = 0;
+  int time_guided = 0;
+
+  if (schedule_user == 0) schedule_user = 4;
+
+  switch (schedule_user) {
+  case 1:
+    omp_set_schedule(omp_sched_static,1);
+    break;
+  case 2:
+    omp_set_schedule(omp_sched_dynamic,1);
+    break;
+  case 3:
+    omp_set_schedule(omp_sched_guided,2);
+    break;
+  case 4:
+    omp_set_schedule(omp_sched_auto,0);
+    break;
+  case 5:
+    if (numpairs < 8*nthreads) omp_set_schedule(omp_sched_dynamic,1);
+    else if (schedule_time_guided < 0.0) {
+      omp_set_schedule(omp_sched_guided,2);
+      if (!eflag && !vflag) time_guided = 1;
+    } else if (schedule_time_dynamic<0.0) {
+      omp_set_schedule(omp_sched_dynamic,1);
+      if (!eflag && !vflag) time_dynamic = 1;
+    } else if (schedule_time_guided<schedule_time_dynamic)
+      omp_set_schedule(omp_sched_guided,2);
+    else
+      omp_set_schedule(omp_sched_dynamic,1);
+    break;
+  }
+
+  if (use_shared_arrays)
+    build_per_atom_arrays();
+
+#if defined(_OPENMP)
+#pragma omp parallel shared(eflag,vflag,time_dynamic,time_guided) firstprivate(numpairs) default(none)
+#endif
+  {
+    // begin of pragma omp parallel
+
+    int tid = omp_get_thread_num();
+    int** pairs_tid_unique = NULL;
+
+    int** pairs;
+    if (use_shared_arrays) pairs = i_pairs;
+    else {
+      memory->create(pairs_tid_unique,numpairs,4,"numpairs");
+      pairs = pairs_tid_unique;
+    }
+
+    if (!use_shared_arrays) {
+      numpairs = 0;
+      for (int ii = 0; ii < list->inum; ii++) {
+        if ((do_load_balance <= 0) || ilistmask[ii]) {
+          int i = list->ilist[ii];
+          int jnum = list->numneigh[i];
+          for (int jj = 0; jj<jnum; jj++) {
+            pairs[numpairs][0] = i;
+            pairs[numpairs][1] = jj;
+            pairs[numpairs][2] = -1;
+            numpairs++;
+          }
+        }
+      }
+
+      for (int ii = 0; ii < ghostinum; ii++) {
+        int i = ghostilist[ii];
+        int jnum = ghostnumneigh[i];
+        for (int jj = 0; jj<jnum; jj++) {
+          pairs[numpairs][0] = i;
+          pairs[numpairs][1] = jj;
+          pairs[numpairs][2] = -1;
+          numpairs++;
+        }
+      }
+    }
+
+    int ielem;
+    int jj,k,jnum,jtype,ninside;
+    double delx,dely,delz,evdwl,rsq;
+    double fij[3];
+    int *jlist,*numneigh,**firstneigh;
+    evdwl = 0.0;
+
+#if defined(_OPENMP)
+#pragma omp master
+#endif
+    {
+      ev_init(eflag,vflag);
+    }
+
+#if defined(_OPENMP)
+#pragma omp barrier
+    { ; }
+#endif
+
+    double **x = atom->x;
+    double **f = atom->f;
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+    int newton_pair = force->newton_pair;
+
+    numneigh = list->numneigh;
+    firstneigh = list->firstneigh;
+
+#ifdef TIMING_INFO
+    // only update micro timers after setup
+    static int count=0;
+    if (count<2) {
+      sna[tid]->timers[0] = 0;
+      sna[tid]->timers[1] = 0;
+      sna[tid]->timers[2] = 0;
+      sna[tid]->timers[3] = 0;
+      sna[tid]->timers[4] = 0;
+    }
+    count++;
+#endif
+
+    // did thread start working on interactions of new atom
+    int iold = -1;
+
+    double starttime, endtime;
+    if (time_dynamic || time_guided)
+      starttime = MPI_Wtime();
+
+#if defined(_OPENMP)
+#pragma omp for schedule(runtime)
+#endif
+    for (int iijj = 0; iijj < numpairs; iijj++) {
+      int i = 0;
+      if (use_shared_arrays) {
+        i = i_pairs[iijj][0];
+        if (iold != i) {
+          set_sna_to_shared(tid,i_pairs[iijj][3]);
+          ielem = map[type[i]];
+        }
+        iold = i;
+      } else {
+        i = pairs[iijj][0];
+        if (iold != i) {
+          iold = i;
+          const double xtmp = x[i][0];
+          const double ytmp = x[i][1];
+          const double ztmp = x[i][2];
+          const int itype = type[i];
+          ielem = map[itype];
+          const double radi = radelem[ielem];
+
+          if (i < nlocal) {
+            jlist = firstneigh[i];
+            jnum = numneigh[i];
+          } else {
+            jlist = ghostneighs+ghostfirstneigh[i];
+            jnum = ghostnumneigh[i];
+          }
+
+          // insure rij, inside, wj, and rcutij are of size jnum
+
+          sna[tid]->grow_rij(jnum);
+
+          // rij[][3] = displacements between atom I and those neighbors
+          // inside = indices of neighbors of I within cutoff
+          // wj = weights of neighbors of I within cutoff
+          // rcutij = cutoffs of neighbors of I within cutoff
+          // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
+
+          ninside = 0;
+          for (jj = 0; jj < jnum; jj++) {
+            int j = jlist[jj];
+            j &= NEIGHMASK;
+            delx = x[j][0] - xtmp; //unitialised
+            dely = x[j][1] - ytmp;
+            delz = x[j][2] - ztmp;
+            rsq = delx*delx + dely*dely + delz*delz;
+            jtype = type[j];
+            int jelem = map[jtype];
+
+            if (rsq < cutsq[itype][jtype]&&rsq>1e-20) { //unitialised
+              sna[tid]->rij[ninside][0] = delx;
+              sna[tid]->rij[ninside][1] = dely;
+              sna[tid]->rij[ninside][2] = delz;
+              sna[tid]->inside[ninside] = j;
+              sna[tid]->wj[ninside] = wjelem[jelem];
+              sna[tid]->rcutij[ninside] = (radi + radelem[jelem])*rcutfac;
+              ninside++;
+
+              // update index list with inside index
+              pairs[iijj + (jj - pairs[iijj][1])][2] =
+                ninside-1; //unitialised
+            }
+          }
+
+          // compute Ui and Zi for atom I
+
+          sna[tid]->compute_ui(ninside); //unitialised
+          sna[tid]->compute_zi();
+        }
+      }
+      if (quadraticflag) {
+        sna[tid]->compute_bi();
+        sna[tid]->copy_bi2bvec();
+      }
+
+      // for neighbors of I within cutoff:
+      // compute dUi/drj and dBi/drj
+      // Fij = dEi/dRj = -dEi/dRi => add to Fi, subtract from Fj
+
+      // entry into loop if inside index is set
+
+      double* coeffi = coeffelem[ielem];
+
+      if (pairs[iijj][2] >= 0) {
+        jj = pairs[iijj][2];
+        int j = sna[tid]->inside[jj];
+        sna[tid]->compute_duidrj(sna[tid]->rij[jj],
+                                 sna[tid]->wj[jj],sna[tid]->rcutij[jj]);
+
+        sna[tid]->compute_dbidrj();
+        sna[tid]->copy_dbi2dbvec();
+
+        fij[0] = 0.0;
+        fij[1] = 0.0;
+        fij[2] = 0.0;
+
+        // linear contributions
+
+        for (k = 1; k <= ncoeff; k++) {
+          double bgb = coeffi[k];
+          fij[0] += bgb*sna[tid]->dbvec[k-1][0];
+          fij[1] += bgb*sna[tid]->dbvec[k-1][1];
+          fij[2] += bgb*sna[tid]->dbvec[k-1][2];
+        }
+
+      // quadratic contributions
+
+      if (quadraticflag) {
+        int k = ncoeff+1;
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+          double bveci = sna[tid]->bvec[icoeff];
+          double fack = coeffi[k]*bveci;
+          double* dbveci = sna[tid]->dbvec[icoeff];
+          fij[0] += fack*sna[tid]->dbvec[icoeff][0];
+          fij[1] += fack*sna[tid]->dbvec[icoeff][1];
+          fij[2] += fack*sna[tid]->dbvec[icoeff][2];
+          k++;
+          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+            double facki = coeffi[k]*bveci;
+            double fackj = coeffi[k]*sna[tid]->bvec[jcoeff];
+            double* dbvecj = sna[tid]->dbvec[jcoeff];
+            fij[0] += facki*dbvecj[0]+fackj*dbveci[0];
+            fij[1] += facki*dbvecj[1]+fackj*dbveci[1];
+            fij[2] += facki*dbvecj[2]+fackj*dbveci[2];
+            k++;
+          }
+        }
+      }
+
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+        {
+          f[i][0] += fij[0];
+          f[i][1] += fij[1];
+          f[i][2] += fij[2];
+          f[j][0] -= fij[0];
+          f[j][1] -= fij[1];
+          f[j][2] -= fij[2];
+
+          // tally per-atom virial contribution
+
+          if (vflag)
+            ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0,
+                         fij[0],fij[1],fij[2],
+                         -sna[tid]->rij[jj][0],-sna[tid]->rij[jj][1],
+                         -sna[tid]->rij[jj][2]);
+        }
+      }
+
+      // evdwl = energy of atom I, sum over coeffs_k * Bi_k
+      // only call this for first pair of each atom i
+      // if atom has no pairs, eatom=0, which is wrong
+
+      if (eflag&&pairs[iijj][1] == 0) {
+        evdwl = coeffi[0];
+
+        if (!quadraticflag) {
+          sna[tid]->compute_bi();
+          sna[tid]->copy_bi2bvec();
+        }
+
+        // E = beta.B + 0.5*B^t.alpha.B
+        // coeff[k] = beta[k-1] or
+        // coeff[k] = alpha_ii or
+        // coeff[k] = alpha_ij = alpha_ji, j != i
+
+        // linear contributions
+
+        for (int k = 1; k <= ncoeff; k++)
+          evdwl += coeffi[k]*sna[tid]->bvec[k-1];
+
+        // quadratic contributions
+
+        if (quadraticflag) {
+          int k = ncoeff+1;
+          for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+            double bveci = sna[tid]->bvec[icoeff];
+            evdwl += 0.5*coeffi[k++]*bveci*bveci;
+            for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+              evdwl += coeffi[k++]*bveci*sna[tid]->bvec[jcoeff];
+            }
+          }
+        }
+
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+        ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
+      }
+
+    }
+    if (time_dynamic || time_guided)
+      endtime = MPI_Wtime();
+    if (time_dynamic) schedule_time_dynamic = endtime - starttime;
+    if (time_guided) schedule_time_guided = endtime - starttime;
+    if (!use_shared_arrays) memory->destroy(pairs);
+
+  }// end of pragma omp parallel
+
+  if (vflag_fdotr) virial_fdotr_compute();
+
+}
+
+inline int PairNNSNAP::equal(double* x,double* y)
+{
+  double dist2 =
+    (x[0]-y[0])*(x[0]-y[0]) +
+    (x[1]-y[1])*(x[1]-y[1]) +
+    (x[2]-y[2])*(x[2]-y[2]);
+  if (dist2 < 1e-20) return 1;
+  return 0;
+}
+
+inline double PairNNSNAP::dist2(double* x,double* y)
+{
+  return
+    (x[0]-y[0])*(x[0]-y[0]) +
+    (x[1]-y[1])*(x[1]-y[1]) +
+    (x[2]-y[2])*(x[2]-y[2]);
+}
+
+// return extra communication cutoff
+// extra_cutoff = max(subdomain_length)
+
+double PairNNSNAP::extra_cutoff()
+{
+  double sublo[3],subhi[3];
+
+  if (domain->triclinic == 0) {
+    for (int dim = 0 ; dim < 3 ; dim++) {
+      sublo[dim] = domain->sublo[dim];
+      subhi[dim] = domain->subhi[dim];
+    }
+  } else {
+    domain->lamda2x(domain->sublo_lamda,sublo);
+    domain->lamda2x(domain->subhi_lamda,subhi);
+  }
+
+  double sub_size[3];
+  for (int dim = 0; dim < 3; dim++)
+    sub_size[dim] = subhi[dim] - sublo[dim];
+
+  double max_sub_size = 0;
+  for (int dim = 0; dim < 3; dim++)
+    max_sub_size = MAX(max_sub_size,sub_size[dim]);
+
+  // note: for triclinic, probably need something different
+  // see Comm::setup()
+
+  return max_sub_size;
+}
+
+// micro load_balancer: each MPI process will
+// check with each of its 26 neighbors,
+// whether an imbalance exists in the number
+// of atoms to calculate forces for.
+// If it does it will set ilistmask of one of
+// its local atoms to zero, and send its Tag
+// to the neighbor process. The neighboring process
+// will check its ghost list for the
+// ghost atom with the same Tag which is closest
+// to its domain center, and build a
+// neighborlist for this ghost atom. For this to work,
+// the communication cutoff has to be
+// as large as the neighbor cutoff +
+// maximum subdomain length.
+
+// Note that at most one atom is exchanged per processor pair.
+
+// Also note that the local atom assignment
+// doesn't change. This load balancer will cause
+// some ghost atoms to have full neighborlists
+// which are unique to PairNNSNAP.
+// They are not part of the generally accessible neighborlist.
+// At the same time corresponding local atoms on
+// other MPI processes will not be
+// included in the force computation since
+// their ilistmask is 0. This does not effect
+// any other classes which might
+// access the same general neighborlist.
+// Reverse communication (newton on) of forces is required.
+
+// Currently the load balancer does two passes,
+// since its exchanging atoms upstream and downstream.
+
+void PairNNSNAP::load_balance()
+{
+  double sublo[3],subhi[3];
+  if (domain->triclinic == 0) {
+    double* sublotmp = domain->sublo;
+    double* subhitmp = domain->subhi;
+    for (int dim = 0 ; dim<3 ; dim++) {
+      sublo[dim]=sublotmp[dim];
+      subhi[dim]=subhitmp[dim];
+    }
+  } else {
+    double* sublotmp = domain->sublo_lamda;
+    double* subhitmp = domain->subhi_lamda;
+    domain->lamda2x(sublotmp,sublo);
+    domain->lamda2x(subhitmp,subhi);
+  }
+
+  //if (list->inum==0) list->grow(atom->nmax);
+
+  int nlocal = ghostinum;
+  for (int i=0; i < list->inum; i++)
+    if (ilistmask[i]) nlocal++;
+  int ***grid2proc = comm->grid2proc;
+  int* procgrid = comm->procgrid;
+
+  int nlocal_up,nlocal_down;
+  MPI_Request request;
+
+  double sub_mid[3];
+  for (int dim=0; dim<3; dim++)
+    sub_mid[dim] = (subhi[dim] + sublo[dim])/2;
+
+  if (comm->cutghostuser <
+      neighbor->cutneighmax+extra_cutoff())
+    error->all(FLERR,"Communication cutoff too small for SNAP micro load balancing");
+
+  int nrecv = ghostinum;
+  int totalsend = 0;
+  int nsend = 0;
+  int depth = 1;
+
+  for (int dx = -depth; dx < depth+1; dx++)
+    for (int dy = -depth; dy < depth+1; dy++)
+      for (int dz = -depth; dz < depth+1; dz++) {
+
+        if (dx == dy && dy == dz && dz == 0) continue;
+
+        int sendloc[3] = {comm->myloc[0],
+                          comm->myloc[1], comm->myloc[2]
+                         };
+        sendloc[0] += dx;
+        sendloc[1] += dy;
+        sendloc[2] += dz;
+        for (int dim = 0; dim < 3; dim++)
+          if (sendloc[dim] >= procgrid[dim])
+            sendloc[dim] = sendloc[dim] - procgrid[dim];
+        for (int dim = 0; dim < 3; dim++)
+          if (sendloc[dim] < 0)
+            sendloc[dim] = procgrid[dim] + sendloc[dim];
+        int recvloc[3] = {comm->myloc[0],
+                          comm->myloc[1], comm->myloc[2]
+                         };
+        recvloc[0] -= dx;
+        recvloc[1] -= dy;
+        recvloc[2] -= dz;
+        for (int dim = 0; dim < 3; dim++)
+          if (recvloc[dim] < 0)
+            recvloc[dim] = procgrid[dim] + recvloc[dim];
+        for (int dim = 0; dim < 3; dim++)
+          if (recvloc[dim] >= procgrid[dim])
+            recvloc[dim] = recvloc[dim] - procgrid[dim];
+
+        int sendproc = grid2proc[sendloc[0]][sendloc[1]][sendloc[2]];
+        int recvproc = grid2proc[recvloc[0]][recvloc[1]][recvloc[2]];
+
+        // two stage process, first upstream movement, then downstream
+
+        MPI_Sendrecv(&nlocal,1,MPI_INT,sendproc,0,
+                     &nlocal_up,1,MPI_INT,recvproc,0,world,MPI_STATUS_IGNORE);
+        MPI_Sendrecv(&nlocal,1,MPI_INT,recvproc,0,
+                     &nlocal_down,1,MPI_INT,sendproc,0,world,MPI_STATUS_IGNORE);
+        nsend = 0;
+
+        // send upstream
+
+        if (nlocal > nlocal_up+1) {
+
+          int i = totalsend++;
+          while(i < list->inum && ilistmask[i] == 0)
+            i = totalsend++;
+
+          if (i < list->inum)
+            MPI_Isend(&atom->tag[i],1,MPI_INT,recvproc,0,world,&request);
+          else {
+            int j = -1;
+            MPI_Isend(&j,1,MPI_INT,recvproc,0,world,&request);
+          }
+
+          if (i < list->inum) {
+            for (int j = 0; j < list->inum; j++)
+              if (list->ilist[j] == i)
+                ilistmask[j] = 0;
+            nsend = 1;
+          }
+        }
+
+        // recv downstream
+
+        if (nlocal < nlocal_down-1) {
+          nlocal++;
+          int get_tag = -1;
+          MPI_Recv(&get_tag,1,MPI_INT,sendproc,0,world,MPI_STATUS_IGNORE);
+
+          // if get_tag -1 the other process didnt have local atoms to send
+
+          if (get_tag >= 0) {
+            if (ghostinum >= ghostilist_max) {
+              memory->grow(ghostilist,ghostinum+10,
+                           "PairSnap::ghostilist");
+              ghostilist_max = ghostinum+10;
+            }
+            if (atom->nlocal + atom->nghost >= ghostnumneigh_max) {
+              ghostnumneigh_max = atom->nlocal+atom->nghost+100;
+              memory->grow(ghostnumneigh,ghostnumneigh_max,
+                           "PairSnap::ghostnumneigh");
+              memory->grow(ghostfirstneigh,ghostnumneigh_max,
+                           "PairSnap::ghostfirstneigh");
+            }
+
+            // find closest ghost image of the transfered particle
+
+            double mindist = 1e200;
+            int closestghost = -1;
+            for (int j = 0; j < atom->nlocal + atom->nghost; j++)
+              if (atom->tag[j] == get_tag)
+                if (dist2(sub_mid, atom->x[j]) < mindist) {
+                  closestghost = j;
+                  mindist = dist2(sub_mid, atom->x[j]);
+                }
+
+            // build neighborlist for this particular
+            // ghost atom, and add it to list->ilist
+
+            if (ghostneighs_max - ghostneighs_total <
+                neighbor->oneatom) {
+              memory->grow(ghostneighs,
+                           ghostneighs_total + neighbor->oneatom,
+                           "PairSnap::ghostneighs");
+              ghostneighs_max = ghostneighs_total + neighbor->oneatom;
+            }
+
+            int j = closestghost;
+
+            ghostilist[ghostinum] = j;
+            ghostnumneigh[j] = 0;
+            ghostfirstneigh[j] = ghostneighs_total;
+
+            ghostinum++;
+            int* jlist = ghostneighs + ghostfirstneigh[j];
+
+            // find all neighbors by looping
+            // over all local and ghost atoms
+
+            for (int k = 0; k < atom->nlocal + atom->nghost; k++)
+              if (dist2(atom->x[j],atom->x[k]) <
+                  neighbor->cutneighmax*neighbor->cutneighmax) {
+                jlist[ghostnumneigh[j]] = k;
+                ghostnumneigh[j]++;
+                ghostneighs_total++;
+              }
+          }
+
+          if (get_tag >= 0) nrecv++;
+        }
+
+        // decrease nlocal later, so that it is the
+        // initial number both for receiving and sending
+
+        if (nsend) nlocal--;
+
+        // second pass through the grid
+
+        MPI_Sendrecv(&nlocal,1,MPI_INT,sendproc,0,
+                     &nlocal_up,1,MPI_INT,recvproc,0,world,MPI_STATUS_IGNORE);
+        MPI_Sendrecv(&nlocal,1,MPI_INT,recvproc,0,
+                     &nlocal_down,1,MPI_INT,sendproc,0,world,MPI_STATUS_IGNORE);
+
+        // send downstream
+
+        nsend=0;
+        if (nlocal > nlocal_down+1) {
+          int i = totalsend++;
+          while(i < list->inum && ilistmask[i]==0) i = totalsend++;
+
+          if (i < list->inum)
+            MPI_Isend(&atom->tag[i],1,MPI_INT,sendproc,0,world,&request);
+          else {
+            int j =- 1;
+            MPI_Isend(&j,1,MPI_INT,sendproc,0,world,&request);
+          }
+
+          if (i < list->inum) {
+            for (int j=0; j<list->inum; j++)
+              if (list->ilist[j] == i) ilistmask[j] = 0;
+            nsend = 1;
+          }
+        }
+
+        // receive upstream
+
+        if (nlocal < nlocal_up-1) {
+          nlocal++;
+          int get_tag = -1;
+
+          MPI_Recv(&get_tag,1,MPI_INT,recvproc,0,world,MPI_STATUS_IGNORE);
+
+          if (get_tag >= 0) {
+            if (ghostinum >= ghostilist_max) {
+              memory->grow(ghostilist,ghostinum+10,
+                           "PairSnap::ghostilist");
+              ghostilist_max = ghostinum+10;
+            }
+            if (atom->nlocal + atom->nghost >= ghostnumneigh_max) {
+              ghostnumneigh_max = atom->nlocal + atom->nghost + 100;
+              memory->grow(ghostnumneigh,ghostnumneigh_max,
+                           "PairSnap::ghostnumneigh");
+              memory->grow(ghostfirstneigh,ghostnumneigh_max,
+                           "PairSnap::ghostfirstneigh");
+            }
+
+            // find closest ghost image of the transfered particle
+
+            double mindist = 1e200;
+            int closestghost = -1;
+            for (int j = 0; j < atom->nlocal + atom->nghost; j++)
+              if (atom->tag[j] == get_tag)
+                if (dist2(sub_mid,atom->x[j])<mindist) {
+                  closestghost = j;
+                  mindist = dist2(sub_mid,atom->x[j]);
+                }
+
+            // build neighborlist for this particular ghost atom
+
+            if (ghostneighs_max-ghostneighs_total < neighbor->oneatom) {
+              memory->grow(ghostneighs,ghostneighs_total + neighbor->oneatom,
+                           "PairSnap::ghostneighs");
+              ghostneighs_max = ghostneighs_total + neighbor->oneatom;
+            }
+
+            int j = closestghost;
+
+            ghostilist[ghostinum] = j;
+            ghostnumneigh[j] = 0;
+            ghostfirstneigh[j] = ghostneighs_total;
+
+            ghostinum++;
+            int* jlist = ghostneighs + ghostfirstneigh[j];
+
+            for (int k = 0; k < atom->nlocal + atom->nghost; k++)
+              if (dist2(atom->x[j],atom->x[k]) <
+                  neighbor->cutneighmax*neighbor->cutneighmax) {
+                jlist[ghostnumneigh[j]] = k;
+                ghostnumneigh[j]++;
+                ghostneighs_total++;
+              }
+          }
+
+          if (get_tag >= 0) nrecv++;
+        }
+        if (nsend) nlocal--;
+      }
+}
+
+void PairNNSNAP::set_sna_to_shared(int snaid,int i)
+{
+  sna[snaid]->rij = i_rij[i];
+  sna[snaid]->inside = i_inside[i];
+  sna[snaid]->wj = i_wj[i];
+  sna[snaid]->rcutij = i_rcutij[i];
+  sna[snaid]->zarray_r = i_zarray_r[i];
+  sna[snaid]->zarray_i = i_zarray_i[i];
+  sna[snaid]->uarraytot_r = i_uarraytot_r[i];
+  sna[snaid]->uarraytot_i = i_uarraytot_i[i];
+}
+
+void PairNNSNAP::build_per_atom_arrays()
+{
+
+#ifdef TIMING_INFO
+  clock_gettime(CLOCK_REALTIME,&starttime);
+#endif
+
+  int count = 0;
+  int neighmax = 0;
+  for (int ii = 0; ii < list->inum; ii++)
+    if ((do_load_balance <= 0) || ilistmask[ii]) {
+      neighmax=MAX(neighmax,list->numneigh[list->ilist[ii]]);
+      ++count;
+    }
+  for (int ii = 0; ii < ghostinum; ii++) {
+    neighmax=MAX(neighmax,ghostnumneigh[ghostilist[ii]]);
+    ++count;
+  }
+
+  if (i_max < count || i_neighmax < neighmax) {
+    int i_maxt = MAX(count,i_max);
+    i_neighmax = MAX(neighmax,i_neighmax);
+    memory->destroy(i_rij);
+    memory->destroy(i_inside);
+    memory->destroy(i_wj);
+    memory->destroy(i_rcutij);
+    memory->destroy(i_ninside);
+    memory->destroy(i_pairs);
+    memory->create(i_rij,i_maxt,i_neighmax,3,"PairNNSNAP::i_rij");
+    memory->create(i_inside,i_maxt,i_neighmax,"PairNNSNAP::i_inside");
+    memory->create(i_wj,i_maxt,i_neighmax,"PairNNSNAP::i_wj");
+    memory->create(i_rcutij,i_maxt,i_neighmax,"PairNNSNAP::i_rcutij");
+    memory->create(i_ninside,i_maxt,"PairNNSNAP::i_ninside");
+    memory->create(i_pairs,i_maxt*i_neighmax,4,"PairNNSNAP::i_pairs");
+  }
+
+  if (i_max < count) {
+    int jdim = sna[0]->twojmax+1;
+    memory->destroy(i_uarraytot_r);
+    memory->destroy(i_uarraytot_i);
+    memory->create(i_uarraytot_r,count,jdim,jdim,jdim,
+                   "PairNNSNAP::i_uarraytot_r");
+    memory->create(i_uarraytot_i,count,jdim,jdim,jdim,
+                   "PairNNSNAP::i_uarraytot_i");
+    if (i_zarray_r != NULL)
+      for (int i = 0; i < i_max; i++) {
+        memory->destroy(i_zarray_r[i]);
+        memory->destroy(i_zarray_i[i]);
+      }
+
+    delete [] i_zarray_r;
+    delete [] i_zarray_i;
+    i_zarray_r = new double*****[count];
+    i_zarray_i = new double*****[count];
+    for (int i = 0; i < count; i++) {
+      memory->create(i_zarray_r[i],jdim,jdim,jdim,jdim,jdim,
+                     "PairNNSNAP::i_zarray_r");
+      memory->create(i_zarray_i[i],jdim,jdim,jdim,jdim,jdim,
+                     "PairNNSNAP::i_zarray_i");
+    }
+  }
+
+  if (i_max < count)
+    i_max = count;
+
+  count = 0;
+  i_numpairs = 0;
+  for (int ii = 0; ii < list->inum; ii++) {
+    if ((do_load_balance <= 0) || ilistmask[ii]) {
+      int i = list->ilist[ii];
+      int jnum = list->numneigh[i];
+      int* jlist = list->firstneigh[i];
+      const double xtmp = atom->x[i][0];
+      const double ytmp = atom->x[i][1];
+      const double ztmp = atom->x[i][2];
+      const int itype = atom->type[i];
+      const int ielem = map[itype];
+      const double radi = radelem[ielem];
+      int ninside = 0;
+      for (int jj = 0; jj < jnum; jj++) {
+        int j = jlist[jj];
+        j &= NEIGHMASK;
+        const double delx = atom->x[j][0] - xtmp;
+        const double dely = atom->x[j][1] - ytmp;
+        const double delz = atom->x[j][2] - ztmp;
+        const double rsq = delx*delx + dely*dely + delz*delz;
+        int jtype = atom->type[j];
+        int jelem = map[jtype];
+
+        i_pairs[i_numpairs][0] = i;
+        i_pairs[i_numpairs][1] = jj;
+        i_pairs[i_numpairs][2] = -1;
+        i_pairs[i_numpairs][3] = count;
+        if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
+          i_rij[count][ninside][0] = delx;
+          i_rij[count][ninside][1] = dely;
+          i_rij[count][ninside][2] = delz;
+          i_inside[count][ninside] = j;
+          i_wj[count][ninside] = wjelem[jelem];
+          i_rcutij[count][ninside] = (radi + radelem[jelem])*rcutfac;
+
+          // update index list with inside index
+          i_pairs[i_numpairs][2] = ninside++;
+        }
+        i_numpairs++;
+      }
+      i_ninside[count] = ninside;
+      count++;
+    }
+  }
+
+  for (int ii = 0; ii < ghostinum; ii++) {
+    int i = ghostilist[ii];
+    int jnum = ghostnumneigh[i];
+    int* jlist = ghostneighs+ghostfirstneigh[i];
+    const double xtmp = atom->x[i][0];
+    const double ytmp = atom->x[i][1];
+    const double ztmp = atom->x[i][2];
+    const int itype = atom->type[i];
+    const int ielem = map[itype];
+    const double radi = radelem[ielem];
+    int ninside = 0;
+
+    for (int jj = 0; jj < jnum; jj++) {
+      int j = jlist[jj];
+      j &= NEIGHMASK;
+      const double delx = atom->x[j][0] - xtmp;
+      const double dely = atom->x[j][1] - ytmp;
+      const double delz = atom->x[j][2] - ztmp;
+      const double rsq = delx*delx + dely*dely + delz*delz;
+      int jtype = atom->type[j];
+      int jelem = map[jtype];
+
+      i_pairs[i_numpairs][0] = i;
+      i_pairs[i_numpairs][1] = jj;
+      i_pairs[i_numpairs][2] = -1;
+      i_pairs[i_numpairs][3] = count;
+      if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
+        i_rij[count][ninside][0] = delx;
+        i_rij[count][ninside][1] = dely;
+        i_rij[count][ninside][2] = delz;
+        i_inside[count][ninside] = j;
+        i_wj[count][ninside] = wjelem[jelem];
+        i_rcutij[count][ninside] = (radi + radelem[jelem])*rcutfac;
+        // update index list with inside index
+        i_pairs[i_numpairs][2] = ninside++;
+      }
+      i_numpairs++;
+    }
+    i_ninside[count] = ninside;
+    count++;
+  }
+#ifdef TIMING_INFO
+  clock_gettime(CLOCK_REALTIME,&endtime);
+  timers[0]+=(endtime.tv_sec-starttime.tv_sec+1.0*
+              (endtime.tv_nsec-starttime.tv_nsec)/1000000000);
+#endif
+#ifdef TIMING_INFO
+  clock_gettime(CLOCK_REALTIME,&starttime);
+#endif
+
+#if defined(_OPENMP)
+#pragma omp parallel for shared(count) default(none)
+#endif
+  for (int ii=0; ii < count; ii++) {
+    int tid = omp_get_thread_num();
+    set_sna_to_shared(tid,ii);
+    //sna[tid]->compute_ui(i_ninside[ii]);
+#ifdef TIMING_INFO
+    clock_gettime(CLOCK_REALTIME,&starttime);
+#endif
+    sna[tid]->compute_ui_omp(i_ninside[ii],MAX(int(nthreads/count),1));
+#ifdef TIMING_INFO
+    clock_gettime(CLOCK_REALTIME,&endtime);
+    sna[tid]->timers[0]+=(endtime.tv_sec-starttime.tv_sec+1.0*
+                          (endtime.tv_nsec-starttime.tv_nsec)/1000000000);
+#endif
+  }
+
+#ifdef TIMING_INFO
+  clock_gettime(CLOCK_REALTIME,&starttime);
+#endif
+  for (int ii=0; ii < count; ii++) {
+    int tid = 0;//omp_get_thread_num();
+    set_sna_to_shared(tid,ii);
+    sna[tid]->compute_zi_omp(MAX(int(nthreads/count),1));
+  }
+#ifdef TIMING_INFO
+  clock_gettime(CLOCK_REALTIME,&endtime);
+  sna[0]->timers[1]+=(endtime.tv_sec-starttime.tv_sec+1.0*
+                      (endtime.tv_nsec-starttime.tv_nsec)/1000000000);
+#endif
+
+#ifdef TIMING_INFO
+  clock_gettime(CLOCK_REALTIME,&endtime);
+  timers[1]+=(endtime.tv_sec-starttime.tv_sec+1.0*
+              (endtime.tv_nsec-starttime.tv_nsec)/1000000000);
+#endif
+}
+
+/* ----------------------------------------------------------------------
+   compute beta
+------------------------------------------------------------------------- */
+
+void PairNNSNAP::compute_beta()
+{
+  int i;
+  int *type = atom->type;
+
+  for (int ii = 0; ii < list->inum; ii++) {
+    i = list->ilist[ii];
+    const int itype = type[i];
+    const int ielem = map[itype];
+    double* coeffi = coeffelem[ielem];
+
+    for (int k = 1; k <= ncoeff; k++)
+      beta[ii][k-1] = coeffi[k];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairNNSNAP::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(map,n+1,"pair:map");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairNNSNAP::settings(int narg, char **arg)
+{
+
+  // set default values for optional arguments
+
+  nthreads = -1;
+  use_shared_arrays=-1;
+  do_load_balance = 0;
+  use_optimized = 1;
+
+  // optional arguments
+
+  for (int i=0; i < narg; i++) {
+    if (i+2>narg) error->all(FLERR,"Illegal pair_style command");
+    if (strcmp(arg[i],"nthreads")==0) {
+      nthreads=force->inumeric(FLERR,arg[++i]);
+#if defined(LMP_USER_OMP)
+      error->all(FLERR,"Must set number of threads via package omp command");
+#else
+      omp_set_num_threads(nthreads);
+      comm->nthreads=nthreads;
+#endif
+      continue;
+    }
+    if (strcmp(arg[i],"optimized")==0) {
+      use_optimized=force->inumeric(FLERR,arg[++i]);
+      continue;
+    }
+    if (strcmp(arg[i],"shared")==0) {
+      use_shared_arrays=force->inumeric(FLERR,arg[++i]);
+      continue;
+    }
+    if (strcmp(arg[i],"loadbalance")==0) {
+      do_load_balance = force->inumeric(FLERR,arg[++i]);
+      if (do_load_balance) {
+        double mincutoff = extra_cutoff() +
+          rcutmax + neighbor->skin;
+        if (comm->cutghostuser < mincutoff) {
+          char buffer[255];
+
+          //apparently mincutoff is 0 after sprintf command ?????
+
+          double tmp = mincutoff + 0.1;
+          sprintf(buffer, "Communication cutoff is too small "
+                  "for SNAP micro load balancing, increased to %lf",
+                  mincutoff+0.1);
+          if (comm->me==0)
+            error->warning(FLERR,buffer);
+
+          comm->cutghostuser = tmp;
+
+        }
+      }
+      continue;
+    }
+    if (strcmp(arg[i],"schedule")==0) {
+      i++;
+      if (strcmp(arg[i],"static")==0)
+        schedule_user = 1;
+      if (strcmp(arg[i],"dynamic")==0)
+        schedule_user = 2;
+      if (strcmp(arg[i],"guided")==0)
+        schedule_user = 3;
+      if (strcmp(arg[i],"auto")==0)
+        schedule_user = 4;
+      if (strcmp(arg[i],"determine")==0)
+        schedule_user = 5;
+      if (schedule_user == 0)
+        error->all(FLERR,"Illegal pair_style command");
+      continue;
+    }
+    error->all(FLERR,"Illegal pair_style command");
+  }
+
+  if (nthreads < 0)
+    nthreads = comm->nthreads;
+
+  if (use_shared_arrays < 0) {
+    if (nthreads > 1 && atom->nlocal <= 2*nthreads)
+      use_shared_arrays = 1;
+    else use_shared_arrays = 0;
+  }
+
+  // check if running non-optimized code with
+  // optimization flags set
+
+  if (!use_optimized)
+    if (nthreads > 1 ||
+        use_shared_arrays ||
+        do_load_balance ||
+        schedule_user)
+      error->all(FLERR,"Illegal pair_style command");
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairNNSNAP::coeff(int narg, char **arg)
+{
+  if (narg < 5) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  if (nelements) {
+    for (int i = 0; i < nelements; i++)
+      delete[] elements[i];
+    delete[] elements;
+    memory->destroy(radelem);
+    memory->destroy(wjelem);
+    memory->destroy(coeffelem);
+    memory->destroy(beta);
+  }
+
+  char* type1 = arg[0];
+  char* type2 = arg[1];
+  char* coefffilename = arg[2];
+  char* paramfilename = arg[3];
+  char** elemtypes = &arg[4];
+
+  // insure I,J args are * *
+
+  if (strcmp(type1,"*") != 0 || strcmp(type2,"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // read snapcoeff and snapparam files
+
+  read_files(coefffilename,paramfilename);
+
+  if (!quadraticflag)
+    ncoeff = ncoeffall - 1;
+  else {
+
+    // ncoeffall should be (ncoeff+2)*(ncoeff+1)/2
+    // so, ncoeff = floor(sqrt(2*ncoeffall))-1
+
+    ncoeff = sqrt(2*ncoeffall)-1;
+    ncoeffq = (ncoeff*(ncoeff+1))/2;
+    int ntmp = 1+ncoeff+ncoeffq;
+    if (ntmp != ncoeffall) {
+      printf("ncoeffall = %d ntmp = %d ncoeff = %d \n",ncoeffall,ntmp,ncoeff);
+      error->all(FLERR,"Incorrect SNAP coeff file");
+    }
+  }
+
+  // read args that map atom types to SNAP elements
+  // map[i] = which element the Ith atom type is, -1 if not mapped
+  // map[0] is not used
+
+  for (int i = 1; i <= atom->ntypes; i++) {
+    char* elemname = elemtypes[i-1];
+    int jelem;
+    for (jelem = 0; jelem < nelements; jelem++)
+      if (strcmp(elemname,elements[jelem]) == 0)
+        break;
+
+    if (jelem < nelements)
+      map[i] = jelem;
+    else if (strcmp(elemname,"NULL") == 0) map[i] = -1;
+    else error->all(FLERR,"Incorrect args for pair coefficients");
+  }
+
+  // clear setflag since coeff() called once with I,J = * *
+
+  int n = atom->ntypes;
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  // set setflag i,j for type pairs where both are mapped to elements
+
+  int count = 0;
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      if (map[i] >= 0 && map[j] >= 0) {
+        setflag[i][j] = 1;
+        count++;
+      }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+
+  sna = new SNA*[nthreads];
+
+  // allocate memory for per OpenMP thread data which
+  // is wrapped into the sna class
+
+#if defined(_OPENMP)
+#pragma omp parallel default(none)
+#endif
+  {
+    int tid = omp_get_thread_num();
+    sna[tid] = new SNA(lmp,rfac0,twojmax,
+                       diagonalstyle,use_shared_arrays,
+                       rmin0,switchflag,bzeroflag);
+    if (!use_shared_arrays)
+      sna[tid]->grow_rij(nmax);
+  }
+
+  if (ncoeff != sna[0]->ncoeff) {
+    if (comm->me == 0)
+      printf("ncoeff = %d snancoeff = %d \n",ncoeff,sna[0]->ncoeff);
+    error->all(FLERR,"Incorrect SNAP parameter file");
+  }
+
+  // Calculate maximum cutoff for all elements
+
+  rcutmax = 0.0;
+  for (int ielem = 0; ielem < nelements; ielem++)
+    rcutmax = MAX(2.0*radelem[ielem]*rcutfac,rcutmax);
+
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairNNSNAP::init_style()
+{
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style SNAP requires newton pair on");
+
+  // need a full neighbor list
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(none)
+#endif
+  {
+    int tid = omp_get_thread_num();
+    sna[tid]->init();
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairNNSNAP::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  return (radelem[map[i]] +
+          radelem[map[j]])*rcutfac;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairNNSNAP::read_files(char *coefffilename, char *paramfilename)
+{
+
+  // open SNAP coefficient file on proc 0
+
+  FILE *fpcoeff;
+  if (comm->me == 0) {
+    fpcoeff = force->open_potential(coefffilename);
+    if (fpcoeff == NULL) {
+      char str[128];
+      snprintf(str,128,"Cannot open SNAP coefficient file %s",coefffilename);
+      error->one(FLERR,str);
+    }
+  }
+
+  char line[MAXLINE],*ptr;
+  int eof = 0;
+
+  int n;
+  int nwords = 0;
+  while (nwords == 0) {
+    if (comm->me == 0) {
+      ptr = fgets(line,MAXLINE,fpcoeff);
+      if (ptr == NULL) {
+        eof = 1;
+        fclose(fpcoeff);
+      } else n = strlen(line) + 1;
+    }
+    MPI_Bcast(&eof,1,MPI_INT,0,world);
+    if (eof) break;
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+    // strip comment, skip line if blank
+
+    if ((ptr = strchr(line,'#'))) *ptr = '\0';
+    nwords = atom->count_words(line);
+  }
+  if (nwords != 2)
+    error->all(FLERR,"Incorrect format in SNAP coefficient file");
+
+  // words = ptrs to all words in line
+  // strip single and double quotes from words
+
+  char* words[MAXWORD];
+  int iword = 0;
+  words[iword] = strtok(line,"' \t\n\r\f");
+  iword = 1;
+  words[iword] = strtok(NULL,"' \t\n\r\f");
+
+  nelements = atoi(words[0]);
+  ncoeffall = atoi(words[1]);
+
+  // set up element lists
+
+  elements = new char*[nelements];
+  memory->create(radelem,nelements,"pair:radelem");
+  memory->create(wjelem,nelements,"pair:wjelem");
+  memory->create(coeffelem,nelements,ncoeffall,"pair:coeffelem");
+
+  // Loop over nelements blocks in the SNAP coefficient file
+
+  for (int ielem = 0; ielem < nelements; ielem++) {
+
+    if (comm->me == 0) {
+      ptr = fgets(line,MAXLINE,fpcoeff);
+      if (ptr == NULL) {
+        eof = 1;
+        fclose(fpcoeff);
+      } else n = strlen(line) + 1;
+    }
+    MPI_Bcast(&eof,1,MPI_INT,0,world);
+    if (eof)
+      error->all(FLERR,"Incorrect format in SNAP coefficient file");
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+    nwords = atom->count_words(line);
+    if (nwords != 3)
+      error->all(FLERR,"Incorrect format in SNAP coefficient file");
+
+    iword = 0;
+    words[iword] = strtok(line,"' \t\n\r\f");
+    iword = 1;
+    words[iword] = strtok(NULL,"' \t\n\r\f");
+    iword = 2;
+    words[iword] = strtok(NULL,"' \t\n\r\f");
+
+    char* elemtmp = words[0];
+    int n = strlen(elemtmp) + 1;
+    elements[ielem] = new char[n];
+    strcpy(elements[ielem],elemtmp);
+
+    radelem[ielem] = atof(words[1]);
+    wjelem[ielem] = atof(words[2]);
+
+
+    if (comm->me == 0) {
+      if (screen) fprintf(screen,"SNAP Element = %s, Radius %g, Weight %g \n",
+                          elements[ielem], radelem[ielem], wjelem[ielem]);
+      if (logfile) fprintf(logfile,"SNAP Element = %s, Radius %g, Weight %g \n",
+                          elements[ielem], radelem[ielem], wjelem[ielem]);
+    }
+
+    for (int icoeff = 0; icoeff < ncoeffall; icoeff++) {
+      if (comm->me == 0) {
+        ptr = fgets(line,MAXLINE,fpcoeff);
+        if (ptr == NULL) {
+          eof = 1;
+          fclose(fpcoeff);
+        } else n = strlen(line) + 1;
+      }
+
+      MPI_Bcast(&eof,1,MPI_INT,0,world);
+      if (eof)
+        error->all(FLERR,"Incorrect format in SNAP coefficient file");
+      MPI_Bcast(&n,1,MPI_INT,0,world);
+      MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+      nwords = atom->count_words(line);
+      if (nwords != 1)
+        error->all(FLERR,"Incorrect format in SNAP coefficient file");
+
+      iword = 0;
+      words[iword] = strtok(line,"' \t\n\r\f");
+
+      coeffelem[ielem][icoeff] = atof(words[0]);
+
+    }
+  }
+
+  // set flags for required keywords
+
+  rcutfacflag = 0;
+  twojmaxflag = 0;
+
+  // Set defaults for optional keywords
+
+  rfac0 = 0.99363;
+  rmin0 = 0.0;
+  diagonalstyle = 3;
+  switchflag = 1;
+  bzeroflag = 1;
+  quadraticflag = 0;
+
+  // open SNAP parameter file on proc 0
+
+  FILE *fpparam;
+  if (comm->me == 0) {
+    fpparam = force->open_potential(paramfilename);
+    if (fpparam == NULL) {
+      char str[128];
+      snprintf(str,128,"Cannot open SNAP parameter file %s",paramfilename);
+      error->one(FLERR,str);
+    }
+  }
+
+  eof = 0;
+  while (1) {
+    if (comm->me == 0) {
+      ptr = fgets(line,MAXLINE,fpparam);
+      if (ptr == NULL) {
+        eof = 1;
+        fclose(fpparam);
+      } else n = strlen(line) + 1;
+    }
+    MPI_Bcast(&eof,1,MPI_INT,0,world);
+    if (eof) break;
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+    // strip comment, skip line if blank
+
+    if ((ptr = strchr(line,'#'))) *ptr = '\0';
+    nwords = atom->count_words(line);
+    if (nwords == 0) continue;
+
+    if (nwords != 2)
+      error->all(FLERR,"Incorrect format in SNAP parameter file");
+
+    // words = ptrs to all words in line
+    // strip single and double quotes from words
+
+    char* keywd = strtok(line,"' \t\n\r\f");
+    char* keyval = strtok(NULL,"' \t\n\r\f");
+
+    if (comm->me == 0) {
+      if (screen) fprintf(screen,"SNAP keyword %s %s \n",keywd,keyval);
+      if (logfile) fprintf(logfile,"SNAP keyword %s %s \n",keywd,keyval);
+    }
+
+    if (strcmp(keywd,"rcutfac") == 0) {
+      rcutfac = atof(keyval);
+      rcutfacflag = 1;
+    } else if (strcmp(keywd,"twojmax") == 0) {
+      twojmax = atoi(keyval);
+      twojmaxflag = 1;
+    } else if (strcmp(keywd,"rfac0") == 0)
+      rfac0 = atof(keyval);
+    else if (strcmp(keywd,"rmin0") == 0)
+      rmin0 = atof(keyval);
+    else if (strcmp(keywd,"diagonalstyle") == 0)
+      diagonalstyle = atoi(keyval);
+    else if (strcmp(keywd,"switchflag") == 0)
+      switchflag = atoi(keyval);
+    else if (strcmp(keywd,"bzeroflag") == 0)
+      bzeroflag = atoi(keyval);
+    else if (strcmp(keywd,"quadraticflag") == 0)
+      quadraticflag = atoi(keyval);
+    else
+      error->all(FLERR,"Incorrect SNAP parameter file");
+  }
+
+  if (rcutfacflag == 0 || twojmaxflag == 0)
+    error->all(FLERR,"Incorrect SNAP parameter file");
+
+}
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+double PairNNSNAP::memory_usage()
+{
+  double bytes = Pair::memory_usage();
+  int n = atom->ntypes+1;
+  bytes += n*n*sizeof(int);
+  bytes += n*n*sizeof(double);
+  bytes += 3*nmax*sizeof(double);
+  bytes += nmax*sizeof(int);
+  bytes += (2*ncoeffall)*sizeof(double);
+  bytes += (ncoeff*3)*sizeof(double);
+  bytes += sna[0]->memory_usage()*nthreads;
+  return bytes;
+}
+
diff --git a/src/SNAP/pair_nn_snap.h b/src/SNAP/pair_nn_snap.h
new file mode 100644
index 0000000000..f77ddee207
--- /dev/null
+++ b/src/SNAP/pair_nn_snap.h
@@ -0,0 +1,184 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(nn/snap,PairNNSNAP)
+
+#else
+
+#ifndef LMP_PAIR_NN_SNAP_H
+#define LMP_PAIR_NN_SNAP_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairNNSNAP : public Pair {
+public:
+  PairNNSNAP(class LAMMPS *);
+  ~PairNNSNAP();
+  virtual void compute(int, int);
+  void compute_regular(int, int);
+  void compute_optimized(int, int);
+  void settings(int, char **);
+  virtual void coeff(int, char **);
+  virtual void init_style();
+  virtual double init_one(int, int);
+  virtual double memory_usage();
+
+  double rcutfac, quadraticflag; // declared public to workaround gcc 4.9
+  int ncoeff;                    //  compiler bug, manifest in KOKKOS package
+
+protected:
+  int ncoeffq, ncoeffall;
+  double **bvec, ***dbvec;
+  class SNA** sna;
+  int nmax;
+  int nthreads;
+  virtual void allocate();
+  void read_files(char *, char *);
+  inline int equal(double* x,double* y);
+  inline double dist2(double* x,double* y);
+  double extra_cutoff();
+  void load_balance();
+  void set_sna_to_shared(int snaid,int i);
+  void build_per_atom_arrays();
+
+  void compute_beta();
+
+  int schedule_user;
+  double schedule_time_guided;
+  double schedule_time_dynamic;
+
+  int ncalls_neigh;
+  int do_load_balance;
+  int ilistmask_max;
+  int* ilistmask;
+  int ghostinum;
+  int ghostilist_max;
+  int* ghostilist;
+  int ghostnumneigh_max;
+  int* ghostnumneigh;
+  int* ghostneighs;
+  int* ghostfirstneigh;
+  int ghostneighs_total;
+  int ghostneighs_max;
+
+  int use_optimized;
+  int use_shared_arrays;
+
+  int i_max;
+  int i_neighmax;
+  int i_numpairs;
+  int **i_pairs;
+  double ***i_rij;
+  int **i_inside;
+  double **i_wj;
+  double **i_rcutij;
+  int *i_ninside;
+  double ****i_uarraytot_r, ****i_uarraytot_i;
+  double ******i_zarray_r, ******i_zarray_i;
+
+#ifdef TIMING_INFO
+  //  timespec starttime, endtime;
+  double timers[4];
+#endif
+
+  double rcutmax;               // max cutoff for all elements
+  int nelements;                // # of unique elements
+  char **elements;              // names of unique elements
+  double *radelem;              // element radii
+  double *wjelem;               // elements weights
+  double **coeffelem;           // element bispectrum coefficients
+  double** beta;                // betas for all atoms in list
+  int *map;                     // mapping from atom types to elements
+  int twojmax, diagonalstyle, switchflag, bzeroflag;
+  double rfac0, rmin0, wj1, wj2;
+  int rcutfacflag, twojmaxflag; // flags for required parameters
+  int beta_max;                 // length of beta
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Communication cutoff too small for SNAP micro load balancing
+
+This can happen if you change the neighbor skin after your pair_style
+command or if your box dimensions grow during a run. You can set the
+cutoff explicitly via the comm_modify cutoff command.
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Must set number of threads via package omp command
+
+Because you are using the USER-OMP package, set the number of threads
+via its settings, not by the pair_style snap nthreads setting.
+
+W: Communication cutoff is too small for SNAP micro load balancing, increased to %lf
+
+Self-explanatory.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Incorrect SNAP coeff file
+
+UNDOCUMENTED
+
+E: Incorrect SNAP parameter file
+
+The file cannot be parsed correctly, check its internal syntax.
+
+E: Pair style SNAP requires newton pair on
+
+See the newton command.  This is a restriction to use the SNAP
+potential.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Cannot open SNAP coefficient file %s
+
+The specified SNAP coefficient file cannot be opened.  Check that the
+path and name are correct.
+
+E: Incorrect format in SNAP coefficient file
+
+Incorrect number of words per line in the coefficient file.
+
+E: Cannot open SNAP parameter file %s
+
+The specified SNAP parameter file cannot be opened.  Check that the
+path and name are correct.
+
+E: Incorrect format in SNAP parameter file
+
+Incorrect number of words per line in the parameter file.
+
+E: Did not find all elements in SNAP coefficient file.
+
+One or more elements listed in the pair_coeff command were not found in the coefficient file.
+
+*/

From f2d881470d0edfbe68adc12204ddd1f44621d069 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sat, 11 May 2019 12:55:11 -0600
Subject: [PATCH 077/760] Added placeholder for neural network SNAP potential

---
 examples/snap/W.nnsnap  | 16 +++++++++++++++
 examples/snap/in.nnsnap | 45 +++++++++++++++++++++++++++++++++++++++++
 2 files changed, 61 insertions(+)
 create mode 100644 examples/snap/W.nnsnap
 create mode 100644 examples/snap/in.nnsnap

diff --git a/examples/snap/W.nnsnap b/examples/snap/W.nnsnap
new file mode 100644
index 0000000000..93c2bf866a
--- /dev/null
+++ b/examples/snap/W.nnsnap
@@ -0,0 +1,16 @@
+# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
+#
+# Definition of SNAP+ZBL potential.
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz equal 74
+
+# Specify hybrid with SNAP and ZBL
+
+pair_style hybrid/overlay &
+zbl ${zblcutinner} ${zblcutouter} &
+snap
+pair_coeff 1 1 zbl ${zblz} ${zblz}
+pair_coeff * * snap W_2940_2017_2.snapcoeff W_2940_2017_2.snapparam W
+
+#Nomenclature on the snap files are Element_DakotaID_Year_Month
diff --git a/examples/snap/in.nnsnap b/examples/snap/in.nnsnap
new file mode 100644
index 0000000000..d575757d56
--- /dev/null
+++ b/examples/snap/in.nnsnap
@@ -0,0 +1,45 @@
+# Demonstrate SNAP Ta potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.1803
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary	p p p
+
+lattice         bcc $a
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box	1 box
+create_atoms	1 box
+
+mass 1 183.84
+
+# choose potential
+
+include W.nnsnap
+
+# Setup output
+
+thermo		10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459
+fix 1 all nve
+run             ${nsteps}
+

From a0cc6b5b59a41b24f646d218551cac1ff47b7566 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sat, 11 May 2019 14:04:21 -0600
Subject: [PATCH 078/760] Forgot to change pair style to nn/snap

---
 examples/snap/W.nnsnap | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/examples/snap/W.nnsnap b/examples/snap/W.nnsnap
index 93c2bf866a..6ca97a701a 100644
--- a/examples/snap/W.nnsnap
+++ b/examples/snap/W.nnsnap
@@ -9,8 +9,8 @@ variable zblz equal 74
 
 pair_style hybrid/overlay &
 zbl ${zblcutinner} ${zblcutouter} &
-snap
+nn/snap
 pair_coeff 1 1 zbl ${zblz} ${zblz}
-pair_coeff * * snap W_2940_2017_2.snapcoeff W_2940_2017_2.snapparam W
+pair_coeff * * nn/snap W_2940_2017_2.snapcoeff W_2940_2017_2.snapparam W
 
 #Nomenclature on the snap files are Element_DakotaID_Year_Month

From 31789ad03bd7e31a009bbd1a9df26a98068574b3 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 14 May 2019 17:44:35 -0600
Subject: [PATCH 079/760] Commit JT 051419 - added beginning doc - removed a
 remaining dipolar

---
 src/SPIN/pair_spin_dipolar_cut.cpp | 533 -----------------------------
 1 file changed, 533 deletions(-)
 delete mode 100644 src/SPIN/pair_spin_dipolar_cut.cpp

diff --git a/src/SPIN/pair_spin_dipolar_cut.cpp b/src/SPIN/pair_spin_dipolar_cut.cpp
deleted file mode 100644
index b8927d62e9..0000000000
--- a/src/SPIN/pair_spin_dipolar_cut.cpp
+++ /dev/null
@@ -1,533 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ------------------------------------------------------------------------
-   Contributing authors: Julien Tranchida (SNL)
-                         Stan Moore (SNL)
-
-   Please cite the related publication:
-   Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
-   Massively parallel symplectic algorithm for coupled magnetic spin dynamics
-   and molecular dynamics. Journal of Computational Physics.
-------------------------------------------------------------------------- */
-
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-
-#include "pair_spin_dipolar_cut.h"
-#include "atom.h"
-#include "comm.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "fix_nve_spin.h"
-#include "force.h"
-#include "kspace.h"
-#include "math_const.h"
-#include "memory.h"
-#include "modify.h"
-#include "error.h"
-#include "update.h"
-
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-#define EWALD_F   1.12837917
-#define EWALD_P   0.3275911
-#define A1        0.254829592
-#define A2       -0.284496736
-#define A3        1.421413741
-#define A4       -1.453152027
-#define A5        1.061405429
-
-/* ---------------------------------------------------------------------- */
-
-PairSpinDipolarCut::PairSpinDipolarCut(LAMMPS *lmp) : PairSpin(lmp),
-lockfixnvespin(NULL)
-{
-  single_enable = 0;
-  spinflag = 1;
-  respa_enable = 0;
-  no_virial_fdotr_compute = 1;
-  lattice_flag = 0;
-
-  hbar = force->hplanck/MY_2PI;			// eV/(rad.THz)
-  mub = 9.274e-4;                               // in A.Ang^2
-  mu_0 = 785.15;                                // in eV/Ang/A^2
-  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);     // in eV.Ang^3
-  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
-  mub2mu0hbinv = mub2mu0 / hbar;		// in rad.THz
-
-}
-
-/* ----------------------------------------------------------------------
-   free all arrays
-------------------------------------------------------------------------- */
-
-PairSpinDipolarCut::~PairSpinDipolarCut()
-{
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cut_spin_long);
-    memory->destroy(cutsq);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairSpinDipolarCut::settings(int narg, char **arg)
-{
-  if (narg < 1 || narg > 2)
-    error->all(FLERR,"Incorrect args in pair_style command");
-
-  if (strcmp(update->unit_style,"metal") != 0)
-    error->all(FLERR,"Spin simulations require metal unit style");
-
-  if (!atom->sp) 
-    error->all(FLERR,"Pair/spin style requires atom attribute sp");
-
-  cut_spin_long_global = force->numeric(FLERR,arg[0]);
-  
-  // reset cutoffs that have been explicitly set
-  
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++) {
-      for (j = i+1; j <= atom->ntypes; j++) {
-        if (setflag[i][j]) {
-          cut_spin_long[i][j] = cut_spin_long_global;
-        }
-      }
-    }
-  }
-
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairSpinDipolarCut::coeff(int narg, char **arg)
-{
-  if (!allocated) allocate();
-  
-  // check if args correct
-
-  if (strcmp(arg[2],"long") != 0)
-    error->all(FLERR,"Incorrect args in pair_style command");
-  if (narg < 1 || narg > 4)
-    error->all(FLERR,"Incorrect args in pair_style command");
-  
-  int ilo,ihi,jlo,jhi;
-  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
-
-  double spin_long_cut_one = force->numeric(FLERR,arg[3]);
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      setflag[i][j] = 1;
-      cut_spin_long[i][j] = spin_long_cut_one;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairSpinDipolarCut::init_style()
-{
-  if (!atom->sp_flag)
-    error->all(FLERR,"Pair spin requires atom/spin style");
-  
-  // need a full neighbor list
-
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->half = 0;
-  neighbor->requests[irequest]->full = 1;
-  
-  // checking if nve/spin is a listed fix
-
-  int ifix = 0;
-  while (ifix < modify->nfix) {
-    if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
-    ifix++;
-  }
-  if (ifix == modify->nfix)
-    error->all(FLERR,"pair/spin style requires nve/spin");
-
-  // get the lattice_flag from nve/spin
-
-  for (int i = 0; i < modify->nfix; i++) {
-    if (strcmp(modify->fix[i]->style,"nve/spin") == 0) {
-      lockfixnvespin = (FixNVESpin *) modify->fix[i];
-      lattice_flag = lockfixnvespin->lattice_flag;
-    }
-  }
-
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairSpinDipolarCut::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
-  
-  cut_spin_long[j][i] = cut_spin_long[i][j];
-  
-  return cut_spin_long_global;
-}
-
-/* ----------------------------------------------------------------------
-   extract the larger cutoff if "cut" or "cut_coul"
-------------------------------------------------------------------------- */
-
-void *PairSpinDipolarCut::extract(const char *str, int &dim)
-{
-  if (strcmp(str,"cut") == 0) {
-    dim = 0;
-    return (void *) &cut_spin_long_global;
-  } else if (strcmp(str,"cut_coul") == 0) {
-    dim = 0;
-    return (void *) &cut_spin_long_global;
-  } else if (strcmp(str,"ewald_order") == 0) {
-    ewald_order = 0;
-    ewald_order |= 1<<1;
-    ewald_order |= 1<<3;
-    dim = 0;
-    return (void *) &ewald_order;
-  } else if (strcmp(str,"ewald_mix") == 0) {
-    dim = 0;
-    return (void *) &mix_flag;
-  }
-  return NULL;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairSpinDipolarCut::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;  
-  double rinv,r2inv,r3inv,rsq;
-  double evdwl,ecoul;
-  double xi[3],rij[3],eij[3];
-  double spi[4],spj[4],fi[3],fmi[3];
-  double local_cut2;
-  int *ilist,*jlist,*numneigh,**firstneigh;  
-
-  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double **fm = atom->fm;
-  double **sp = atom->sp;	
-  int *type = atom->type;  
-  int nlocal = atom->nlocal;  
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // computation of the exchange interaction
-  // loop over atoms and their neighbors
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xi[0] = x[i][0];
-    xi[1] = x[i][1];
-    xi[2] = x[i][2];
-    jlist = firstneigh[i];
-    jnum = numneigh[i]; 
-    spi[0] = sp[i][0]; 
-    spi[1] = sp[i][1]; 
-    spi[2] = sp[i][2];
-    spi[3] = sp[i][3];
-    itype = type[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-      jtype = type[j];
-
-      spj[0] = sp[j][0]; 
-      spj[1] = sp[j][1]; 
-      spj[2] = sp[j][2]; 
-      spj[3] = sp[j][3]; 
-
-      evdwl = 0.0;
-      fi[0] = fi[1] = fi[2] = 0.0;
-      fmi[0] = fmi[1] = fmi[2] = 0.0;
-     
-      rij[0] = x[j][0] - xi[0];
-      rij[1] = x[j][1] - xi[1];
-      rij[2] = x[j][2] - xi[2];
-      rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
-      rinv = 1.0/sqrt(rsq);
-      eij[0] = rij[0]*rinv;
-      eij[1] = rij[1]*rinv;
-      eij[2] = rij[2]*rinv;
-
-      local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
-
-      if (rsq < local_cut2) {
-        r2inv = 1.0/rsq;
-	r3inv = r2inv*rinv;
-	
-	compute_dipolar(i,j,eij,fmi,spi,spj,r3inv);
-	if (lattice_flag) compute_dipolar_mech(i,j,eij,fi,spi,spj,r2inv);
-      }
-
-      // force accumulation
-
-      f[i][0] += fi[0]; 
-      f[i][1] += fi[1];  	  
-      f[i][2] += fi[2];
-      fm[i][0] += fmi[0];
-      fm[i][1] += fmi[1];
-      fm[i][2] += fmi[2];
-
-      if (newton_pair || j < nlocal) {
-	f[j][0] -= fi[0];	 
-        f[j][1] -= fi[1];	  	  
-        f[j][2] -= fi[2];
-      }
-
-      if (eflag) {
-	if (rsq <= local_cut2) {
-	  evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
-	  evdwl *= hbar;
-	}
-      } else evdwl = 0.0;
-
-      if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
-	  evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
-
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   update the pair interaction fmi acting on the spin ii
-   adding 1/r (for r in [0,rc]) contribution to the pair
-   removing erf(r)/r (for r in [0,rc]) from the kspace force
-------------------------------------------------------------------------- */
-
-void PairSpinDipolarCut::compute_single_pair(int ii, double fmi[3])
-{
-  int i,j,jj,jnum,itype,jtype;  
-  double rsq,rinv,r2inv,r3inv;
-  double xi[3],rij[3],eij[3];
-  double spi[4],spj[4];
-  double local_cut2;
-  int *ilist,*jlist,*numneigh,**firstneigh;  
-
-  double **x = atom->x;
-  double **sp = atom->sp;	
-  int *type = atom->type;  
-
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // computation of the exchange interaction
-  // loop over neighbors of atom i
-    
-  i = ilist[ii];
-  xi[0] = x[i][0];
-  xi[1] = x[i][1];
-  xi[2] = x[i][2];
-  spi[0] = sp[i][0]; 
-  spi[1] = sp[i][1]; 
-  spi[2] = sp[i][2];
-  spi[3] = sp[i][3];
-  jlist = firstneigh[i];
-  jnum = numneigh[i]; 
-  itype = type[i];
-  
-  for (jj = 0; jj < jnum; jj++) {
-    j = jlist[jj];
-    j &= NEIGHMASK;
-    jtype = type[j];
-
-    spj[0] = sp[j][0]; 
-    spj[1] = sp[j][1]; 
-    spj[2] = sp[j][2]; 
-    spj[3] = sp[j][3]; 
-
-    rij[0] = x[j][0] - xi[0];
-    rij[1] = x[j][1] - xi[1];
-    rij[2] = x[j][2] - xi[2];
-    rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
-    rinv = 1.0/sqrt(rsq);
-    eij[0] = rij[0]*rinv;
-    eij[1] = rij[1]*rinv;
-    eij[2] = rij[2]*rinv;
-
-    local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
-
-    if (rsq < local_cut2) {
-      r2inv = 1.0/rsq;
-      r3inv = r2inv*rinv;
-      
-      // compute dipolar interaction
-      
-      compute_dipolar(i,j,eij,fmi,spi,spj,r3inv);
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   compute dipolar interaction between spins i and j
-------------------------------------------------------------------------- */
-
-void PairSpinDipolarCut::compute_dipolar(int i, int j, double eij[3], 
-    double fmi[3], double spi[4], double spj[4], double r3inv)
-{
-  double sjdotr;
-  double gigjiri3,pre;
-
-  sjdotr = spj[0]*eij[0] + spj[1]*eij[1] + spj[2]*eij[2];
-  gigjiri3 = (spi[3] * spj[3])*r3inv;
-  pre = mub2mu0hbinv * gigjiri3;
-
-  fmi[0] += pre * (3.0 * sjdotr *eij[0] - spj[0]);
-  fmi[1] += pre * (3.0 * sjdotr *eij[1] - spj[1]);
-  fmi[2] += pre * (3.0 * sjdotr *eij[2] - spj[2]);
-}
-
-/* ----------------------------------------------------------------------
-   compute the mechanical force due to the dipolar interaction between 
-   atom i and atom j
-------------------------------------------------------------------------- */
-
-void PairSpinDipolarCut::compute_dipolar_mech(int i, int j, double eij[3],
-    double fi[3], double spi[3], double spj[3], double r2inv)
-{
-  double sisj,sieij,sjeij;
-  double gigjri4,bij,pre;
-
-  gigjri4 = (spi[3] * spj[3])*r2inv*r2inv;
-  sisj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2];
-  sieij = spi[0]*eij[0] + spi[1]*eij[1] + spi[2]*eij[2];
-  sjeij = spj[0]*eij[0] + spj[1]*eij[1] + spj[2]*eij[2];
-  
-  bij = sisj - 5.0*sieij*sjeij;
-  pre = mub2mu0*gigjri4;
-
-  fi[0] += pre * (eij[0] * bij + (sjeij*spi[0] + sieij*spj[0]));
-  fi[1] += pre * (eij[1] * bij + (sjeij*spi[1] + sieij*spj[1]));
-  fi[2] += pre * (eij[2] * bij + (sjeij*spi[2] + sieij*spj[2]));
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairSpinDipolarCut::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cut_spin_long,n+1,n+1,"pair/spin/long:cut_spin_long");
-  memory->create(cutsq,n+1,n+1,"pair/spin/long:cutsq");
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairSpinDipolarCut::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-
-  int i,j;
-  for (i = 1; i <= atom->ntypes; i++) {
-    for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
-      if (setflag[i][j]) {
-	fwrite(&cut_spin_long[i][j],sizeof(int),1,fp);
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairSpinDipolarCut::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-
-  allocate();
-
-  int i,j;
-  int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++) {
-    for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
-      if (setflag[i][j]) {
-	if (me == 0) {
-	  fread(&cut_spin_long[i][j],sizeof(int),1,fp);
-	}
-	MPI_Bcast(&cut_spin_long[i][j],1,MPI_INT,0,world);
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairSpinDipolarCut::write_restart_settings(FILE *fp)
-{
-  fwrite(&cut_spin_long_global,sizeof(double),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairSpinDipolarCut::read_restart_settings(FILE *fp)
-{
-  if (comm->me == 0) {
-    fread(&cut_spin_long_global,sizeof(double),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
-  }
-  MPI_Bcast(&cut_spin_long_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
-}

From 084bb3c35b357f4eb3ef6fb24b22274666c21d6c Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Wed, 15 May 2019 08:34:12 -0600
Subject: [PATCH 080/760] Commit JT 051519 - start doc pair_spin_dipole

---
 doc/src/pair_dipole_spin.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/doc/src/pair_dipole_spin.txt b/doc/src/pair_dipole_spin.txt
index c54d72cd7c..b1934033c0 100644
--- a/doc/src/pair_dipole_spin.txt
+++ b/doc/src/pair_dipole_spin.txt
@@ -12,6 +12,7 @@ pair_style spin/dipole/long/qsymp command :h3
 
 [Syntax:]
 
+pair_style spin/dipole/cut cutoff
 pair_style lj/cut/dipole/cut cutoff (cutoff2)
 pair_style lj/sf/dipole/sf cutoff (cutoff2)
 pair_style lj/cut/dipole/long cutoff (cutoff2)

From 98d9c45ad97be8e2f26a7310d2f0627429dc4a43 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 15 May 2019 17:18:24 -0600
Subject: [PATCH 081/760] compute_bispectrum

---
 src/SNAP/pair_snap.cpp | 22 ++++++++++++++++++++++
 1 file changed, 22 insertions(+)

diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 0bf367b5dc..4913044369 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -1319,6 +1319,28 @@ void PairSNAP::compute_beta()
   }
 }
 
+/* ----------------------------------------------------------------------
+   compute bispectrum
+------------------------------------------------------------------------- */
+
+void PairSNAP::compute_bispectrum()
+{
+  int i;
+  int *type = atom->type;
+
+  for (int ii = 0; ii < list->inum; ii++) {
+    i = list->ilist[ii];
+    const int itype = type[i];
+    const int ielem = map[itype];
+    double* coeffi = coeffelem[ielem];
+    snaptr->compute_bi();
+    snaptr->copy_bi2bvec();
+
+    for (int k = 0; k < ncoeff; k++)
+      bispectrum[ii][k] = snaptr->bvec[k];
+  }
+}
+
 /* ----------------------------------------------------------------------
    allocate all arrays
 ------------------------------------------------------------------------- */

From 0c0b106924b56f2293c00fb2f6513648e62b5311 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Wed, 15 May 2019 20:49:05 -0600
Subject: [PATCH 082/760] Commit2 JT 051519 - started doc pair_spin_dipole.txt
 - renamed all pair/spin/dipole - created and tested example
 pair/spin/dipole/cut

---
 ...r_dipole_spin.txt => pair_spin_dipole.txt} |    42 +-
 .../SPIN/dipole_spin/Fe_Mishin2006.eam.alloy  | 15009 ++++++++++++++++
 .../exchange_bcc_iron.dat                     |     5 +
 .../exchange_fit_bcc_iron/exchange_fit.py     |    32 +
 examples/SPIN/dipole_spin/fe_dd.dat           |    19 +
 .../SPIN/dipole_spin/in.spin.iron_dipole_cut  |    59 +
 examples/SPIN/dipole_spin/in.spin.iron_ewald  |    60 +
 examples/SPIN/dipole_spin/in.spin.iron_pppm   |    60 +
 src/SPIN/pair_spin_dipole_cut.cpp             |    52 +-
 src/SPIN/pair_spin_dipole_cut.h               |    12 +-
 src/SPIN/pair_spin_dipole_long.cpp            |    34 +-
 src/SPIN/pair_spin_dipole_long.h              |    12 +-
 src/SPIN/pair_spin_dipole_long_qsymp.cpp      |    34 +-
 src/SPIN/pair_spin_dipole_long_qsymp.h        |    12 +-
 14 files changed, 15330 insertions(+), 112 deletions(-)
 rename doc/src/{pair_dipole_spin.txt => pair_spin_dipole.txt} (88%)
 create mode 100644 examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
 create mode 100644 examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_bcc_iron.dat
 create mode 100644 examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_fit.py
 create mode 100644 examples/SPIN/dipole_spin/fe_dd.dat
 create mode 100644 examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
 create mode 100644 examples/SPIN/dipole_spin/in.spin.iron_ewald
 create mode 100644 examples/SPIN/dipole_spin/in.spin.iron_pppm

diff --git a/doc/src/pair_dipole_spin.txt b/doc/src/pair_spin_dipole.txt
similarity index 88%
rename from doc/src/pair_dipole_spin.txt
rename to doc/src/pair_spin_dipole.txt
index c54d72cd7c..1c1b5b5f19 100644
--- a/doc/src/pair_dipole_spin.txt
+++ b/doc/src/pair_spin_dipole.txt
@@ -12,48 +12,36 @@ pair_style spin/dipole/long/qsymp command :h3
 
 [Syntax:]
 
-pair_style lj/cut/dipole/cut cutoff (cutoff2)
-pair_style lj/sf/dipole/sf cutoff (cutoff2)
-pair_style lj/cut/dipole/long cutoff (cutoff2)
-pair_style lj/long/dipole/long flag_lj flag_coul cutoff (cutoff2) :pre
+pair_style spin/dipole/cut cutoff 
+pair_style spin/dipole/long cutoff
+pair_style spin/dipole/long/qsymp cutoff :pre
 
-cutoff = global cutoff LJ (and Coulombic if only 1 arg) (distance units) :ulb,l
-cutoff2 = global cutoff for Coulombic and dipole (optional) (distance units) :l
-flag_lj = {long} or {cut} or {off} :l
-  {long} = use long-range damping on dispersion 1/r^6 term
-  {cut} = use a cutoff on dispersion 1/r^6 term
-  {off} = omit disperion 1/r^6 term entirely :pre
-flag_coul = {long} or {off} :l
-  {long} = use long-range damping on Coulombic 1/r and point-dipole terms
-  {off} = omit Coulombic and point-dipole terms entirely :pre
+cutoff = global cutoff for Magnetic dipole energy and forces
+(optional) (distance units) :ulb,l
 :ule
 
 [Examples:]
 
-pair_style lj/cut/dipole/cut 10.0
-pair_coeff * * 1.0 1.0
-pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
+pair_style spin/dipole/cut 10.0
+pair_coeff * * 10.0 
+pair_coeff 2 3 8.0 :pre
 
-pair_style lj/sf/dipole/sf 9.0
+pair_style spin/dipole/long 9.0
 pair_coeff * * 1.0 1.0
 pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5
 pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
 
-pair_style lj/cut/dipole/long 10.0
-pair_coeff * * 1.0 1.0
-pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
-
-pair_style lj/long/dipole/long long long 3.5 10.0
+pair_style spin/dipole/long/qsymp 10.0
 pair_coeff * * 1.0 1.0
 pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
 
 [Description:]
 
-Style {lj/cut/dipole/cut} computes interactions between pairs of particles
-that each have a charge and/or a point dipole moment.  In addition to
-the usual Lennard-Jones interaction between the particles (Elj) the
-charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)
-interactions are computed by these formulas for the energy (E), force
+Style {spin/dipole/cut} computes a short-range dipole-dipole
+interactions between pairs of magnetic particles that each 
+have a magnetic spin. 
+The magnetic dipole-dipole interactions are computed by the
+following formulas for the energy (E), force
 (F), and torque (T) between particles I and J.
 
 :c,image(Eqs/pair_dipole.jpg)
diff --git a/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy b/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
new file mode 100644
index 0000000000..69231bb7ee
--- /dev/null
+++ b/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
@@ -0,0 +1,15009 @@
+comment 1
+comment 2
+Converted by Ganga P Purja Pun using C++ code on Mon Nov  3 10:48:17 2014
+1 Fe
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+26 5.584700000000000e+01 2.855300000000000e+00 BCC
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+ -1.843129441850586e-07
+ -1.446395043479685e-07
+ -1.117434618507405e-07
+ -8.480406305106530e-08
+ -6.305553831873507e-08
+ -4.578544870958251e-08
+ -3.233089380928512e-08
+ -2.208448022054805e-08
+ -1.449165750478591e-08
+ -9.047683233008124e-09
+ -5.303766739728543e-09
+ -2.863504097386866e-09
+ -1.380623394721897e-09
+ -5.650641971230870e-10
+ -1.790372475752245e-10
+ -3.511990521548007e-11
+ -8.192061809269277e-13
+ 0.000000000000000e+00
diff --git a/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_bcc_iron.dat b/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_bcc_iron.dat
new file mode 100644
index 0000000000..58134f2444
--- /dev/null
+++ b/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_bcc_iron.dat
@@ -0,0 +1,5 @@
+2.4824 0.01948336
+2.8665 0.01109
+4.0538 -0.0002176
+4.753 -0.001714
+4.965 -0.001986
diff --git a/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_fit.py b/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_fit.py
new file mode 100644
index 0000000000..ccf84fc233
--- /dev/null
+++ b/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_fit.py
@@ -0,0 +1,32 @@
+#Program fitting the exchange interaction
+#Model curve: Bethe-Slater function
+import numpy as np, pylab, tkinter
+import matplotlib.pyplot as plt
+from scipy.optimize import curve_fit
+from decimal import *
+
+print("Loop begin")
+
+#Definition of the Bethe-Slater function
+def func(x,a,b,c):
+    return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2)
+
+#Exchange coeff table (data to fit)
+rdata, Jdata = np.loadtxt('exchange_bcc_iron.dat', usecols=(0,1), unpack=True)
+plt.plot(rdata, Jdata, 'b-', label='data')
+
+#Perform the fit
+popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.]))
+plt.plot(rdata, func(rdata, *popt), 'r--', label='fit')
+
+#Print the fitted params
+print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt))
+
+#Ploting the result
+plt.xlabel('r_ij')
+pylab.xlim([0,6.5])
+plt.ylabel('J_ij')
+plt.legend()
+plt.show()
+
+print("Loop end")
diff --git a/examples/SPIN/dipole_spin/fe_dd.dat b/examples/SPIN/dipole_spin/fe_dd.dat
new file mode 100644
index 0000000000..a4b4c9a0d7
--- /dev/null
+++ b/examples/SPIN/dipole_spin/fe_dd.dat
@@ -0,0 +1,19 @@
+            6            8
+ Optimal parameter set
+            1    4.100199340884814       F
+            2    1.565647547483517       F
+            1   0.9332056681088162       T    3.000000000000000     
+            2   -1.162558782567700       T    2.866666666666670     
+            3  -0.3502026949249225       T    2.733333333333330     
+            4   0.4287820835430028       T    2.600000000000000     
+            5    4.907925057809273       T    2.400000000000000     
+            6   -5.307049068415304       T    2.300000000000000     
+            1  -0.1960674387419232       F    4.100000000000000     
+            2   0.3687525935422963       F    3.800000000000000     
+            3   -1.505333614924853       F    3.500000000000000     
+            4    4.948907078156191       T    3.200000000000000     
+            5   -4.894613262753399       T    2.900000000000000     
+            6    3.468897724782442       T    2.600000000000000     
+            7   -1.792218099820337       T    2.400000000000000     
+            8    80.22069592246987       T    2.300000000000000     
+
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
new file mode 100644
index 0000000000..55bda10b3e
--- /dev/null
+++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
@@ -0,0 +1,59 @@
+# bcc iron in a 3d periodic box
+
+clear 
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array 
+
+lattice 	bcc 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+create_atoms 	1 box
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/cut 8.0
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+pair_coeff      * * spin/dipole/cut 8.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice yes
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		2000
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_ewald b/examples/SPIN/dipole_spin/in.spin.iron_ewald
new file mode 100644
index 0000000000..d4703a2959
--- /dev/null
+++ b/examples/SPIN/dipole_spin/in.spin.iron_ewald
@@ -0,0 +1,60 @@
+# bcc iron in a 3d periodic box
+
+clear 
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array 
+
+lattice 	bcc 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+create_atoms 	1 box
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice yes
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		2000
+# min_style 	spin
+# min_modify	alpha_damp 1.0 discrete_factor 10
+# minimize 	1.0e-16 1.0e-16 10000 10000
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_pppm b/examples/SPIN/dipole_spin/in.spin.iron_pppm
new file mode 100644
index 0000000000..d4703a2959
--- /dev/null
+++ b/examples/SPIN/dipole_spin/in.spin.iron_pppm
@@ -0,0 +1,60 @@
+# bcc iron in a 3d periodic box
+
+clear 
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array 
+
+lattice 	bcc 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+create_atoms 	1 box
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice yes
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		2000
+# min_style 	spin
+# min_modify	alpha_damp 1.0 discrete_factor 10
+# minimize 	1.0e-16 1.0e-16 10000 10000
diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp
index b8927d62e9..360e3c47de 100644
--- a/src/SPIN/pair_spin_dipole_cut.cpp
+++ b/src/SPIN/pair_spin_dipole_cut.cpp
@@ -25,8 +25,7 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-
-#include "pair_spin_dipolar_cut.h"
+#include "pair_spin_dipole_cut.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
@@ -34,7 +33,6 @@
 #include "neigh_request.h"
 #include "fix_nve_spin.h"
 #include "force.h"
-#include "kspace.h"
 #include "math_const.h"
 #include "memory.h"
 #include "modify.h"
@@ -45,17 +43,9 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-#define EWALD_F   1.12837917
-#define EWALD_P   0.3275911
-#define A1        0.254829592
-#define A2       -0.284496736
-#define A3        1.421413741
-#define A4       -1.453152027
-#define A5        1.061405429
-
 /* ---------------------------------------------------------------------- */
 
-PairSpinDipolarCut::PairSpinDipolarCut(LAMMPS *lmp) : PairSpin(lmp),
+PairSpinDipoleCut::PairSpinDipoleCut(LAMMPS *lmp) : PairSpin(lmp),
 lockfixnvespin(NULL)
 {
   single_enable = 0;
@@ -77,7 +67,7 @@ lockfixnvespin(NULL)
    free all arrays
 ------------------------------------------------------------------------- */
 
-PairSpinDipolarCut::~PairSpinDipolarCut()
+PairSpinDipoleCut::~PairSpinDipoleCut()
 {
   if (allocated) {
     memory->destroy(setflag);
@@ -90,7 +80,7 @@ PairSpinDipolarCut::~PairSpinDipolarCut()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::settings(int narg, char **arg)
+void PairSpinDipoleCut::settings(int narg, char **arg)
 {
   if (narg < 1 || narg > 2)
     error->all(FLERR,"Incorrect args in pair_style command");
@@ -122,22 +112,18 @@ void PairSpinDipolarCut::settings(int narg, char **arg)
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::coeff(int narg, char **arg)
+void PairSpinDipoleCut::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
   
-  // check if args correct
-
-  if (strcmp(arg[2],"long") != 0)
-    error->all(FLERR,"Incorrect args in pair_style command");
-  if (narg < 1 || narg > 4)
+  if (narg < 1 || narg > 3)
     error->all(FLERR,"Incorrect args in pair_style command");
   
   int ilo,ihi,jlo,jhi;
   force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
   force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
 
-  double spin_long_cut_one = force->numeric(FLERR,arg[3]);
+  double spin_long_cut_one = force->numeric(FLERR,arg[2]);
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
@@ -155,7 +141,7 @@ void PairSpinDipolarCut::coeff(int narg, char **arg)
    init specific to this pair style
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::init_style()
+void PairSpinDipoleCut::init_style()
 {
   if (!atom->sp_flag)
     error->all(FLERR,"Pair spin requires atom/spin style");
@@ -191,7 +177,7 @@ void PairSpinDipolarCut::init_style()
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairSpinDipolarCut::init_one(int i, int j)
+double PairSpinDipoleCut::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
   
@@ -204,7 +190,7 @@ double PairSpinDipolarCut::init_one(int i, int j)
    extract the larger cutoff if "cut" or "cut_coul"
 ------------------------------------------------------------------------- */
 
-void *PairSpinDipolarCut::extract(const char *str, int &dim)
+void *PairSpinDipoleCut::extract(const char *str, int &dim)
 {
   if (strcmp(str,"cut") == 0) {
     dim = 0;
@@ -227,7 +213,7 @@ void *PairSpinDipolarCut::extract(const char *str, int &dim)
 
 /* ---------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::compute(int eflag, int vflag)
+void PairSpinDipoleCut::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;  
   double rinv,r2inv,r3inv,rsq;
@@ -338,7 +324,7 @@ void PairSpinDipolarCut::compute(int eflag, int vflag)
    removing erf(r)/r (for r in [0,rc]) from the kspace force
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::compute_single_pair(int ii, double fmi[3])
+void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3])
 {
   int i,j,jj,jnum,itype,jtype;  
   double rsq,rinv,r2inv,r3inv;
@@ -406,7 +392,7 @@ void PairSpinDipolarCut::compute_single_pair(int ii, double fmi[3])
    compute dipolar interaction between spins i and j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::compute_dipolar(int i, int j, double eij[3], 
+void PairSpinDipoleCut::compute_dipolar(int i, int j, double eij[3], 
     double fmi[3], double spi[4], double spj[4], double r3inv)
 {
   double sjdotr;
@@ -426,7 +412,7 @@ void PairSpinDipolarCut::compute_dipolar(int i, int j, double eij[3],
    atom i and atom j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::compute_dipolar_mech(int i, int j, double eij[3],
+void PairSpinDipoleCut::compute_dipolar_mech(int i, int j, double eij[3],
     double fi[3], double spi[3], double spj[3], double r2inv)
 {
   double sisj,sieij,sjeij;
@@ -449,7 +435,7 @@ void PairSpinDipolarCut::compute_dipolar_mech(int i, int j, double eij[3],
    allocate all arrays
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::allocate()
+void PairSpinDipoleCut::allocate()
 {
   allocated = 1;
   int n = atom->ntypes;
@@ -467,7 +453,7 @@ void PairSpinDipolarCut::allocate()
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::write_restart(FILE *fp)
+void PairSpinDipoleCut::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
@@ -486,7 +472,7 @@ void PairSpinDipolarCut::write_restart(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::read_restart(FILE *fp)
+void PairSpinDipoleCut::read_restart(FILE *fp)
 {
   read_restart_settings(fp);
 
@@ -512,7 +498,7 @@ void PairSpinDipolarCut::read_restart(FILE *fp)
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::write_restart_settings(FILE *fp)
+void PairSpinDipoleCut::write_restart_settings(FILE *fp)
 {
   fwrite(&cut_spin_long_global,sizeof(double),1,fp);
   fwrite(&mix_flag,sizeof(int),1,fp);
@@ -522,7 +508,7 @@ void PairSpinDipolarCut::write_restart_settings(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::read_restart_settings(FILE *fp)
+void PairSpinDipoleCut::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     fread(&cut_spin_long_global,sizeof(double),1,fp);
diff --git a/src/SPIN/pair_spin_dipole_cut.h b/src/SPIN/pair_spin_dipole_cut.h
index ac17ac2120..77e452b179 100644
--- a/src/SPIN/pair_spin_dipole_cut.h
+++ b/src/SPIN/pair_spin_dipole_cut.h
@@ -13,24 +13,24 @@
 
 #ifdef PAIR_CLASS
 
-PairStyle(spin/dipolar/cut,PairSpinDipolarCut)
+PairStyle(spin/dipole/cut,PairSpinDipoleCut)
 
 #else
 
-#ifndef LMP_PAIR_SPIN_DIPOLAR_CUT_H
-#define LMP_PAIR_SPIN_DIPOLAR_CUT_H
+#ifndef LMP_PAIR_SPIN_DIPOLE_CUT_H
+#define LMP_PAIR_SPIN_DIPOLE_CUT_H
 
 #include "pair_spin.h"
 
 namespace LAMMPS_NS {
 
-class PairSpinDipolarCut : public PairSpin {
+class PairSpinDipoleCut : public PairSpin {
  public:
   double cut_coul;
   double **sigma;
 
-  PairSpinDipolarCut(class LAMMPS *);
-  ~PairSpinDipolarCut();
+  PairSpinDipoleCut(class LAMMPS *);
+  ~PairSpinDipoleCut();
   void settings(int, char **);
   void coeff(int, char **);
   double init_one(int, int);
diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp
index ef79717f63..45f08955de 100644
--- a/src/SPIN/pair_spin_dipole_long.cpp
+++ b/src/SPIN/pair_spin_dipole_long.cpp
@@ -21,7 +21,7 @@
 #include <cstdlib>
 #include <cstring>
 
-#include "pair_spin_dipolar_long.h"
+#include "pair_spin_dipole_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
@@ -50,7 +50,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-PairSpinDipolarLong::PairSpinDipolarLong(LAMMPS *lmp) : PairSpin(lmp),
+PairSpinDipoleLong::PairSpinDipoleLong(LAMMPS *lmp) : PairSpin(lmp),
 lockfixnvespin(NULL)
 {
   single_enable = 0;
@@ -74,7 +74,7 @@ lockfixnvespin(NULL)
    free all arrays
 ------------------------------------------------------------------------- */
 
-PairSpinDipolarLong::~PairSpinDipolarLong()
+PairSpinDipoleLong::~PairSpinDipoleLong()
 {
   if (allocated) {
     memory->destroy(setflag);
@@ -87,7 +87,7 @@ PairSpinDipolarLong::~PairSpinDipolarLong()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::settings(int narg, char **arg)
+void PairSpinDipoleLong::settings(int narg, char **arg)
 {
   if (narg < 1 || narg > 2)
     error->all(FLERR,"Incorrect args in pair_style command");
@@ -116,7 +116,7 @@ void PairSpinDipolarLong::settings(int narg, char **arg)
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::coeff(int narg, char **arg)
+void PairSpinDipoleLong::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
   
@@ -149,7 +149,7 @@ void PairSpinDipolarLong::coeff(int narg, char **arg)
    init specific to this pair style
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::init_style()
+void PairSpinDipoleLong::init_style()
 {
   if (!atom->sp_flag)
     error->all(FLERR,"Pair spin requires atom/spin style");
@@ -196,7 +196,7 @@ void PairSpinDipolarLong::init_style()
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairSpinDipolarLong::init_one(int i, int j)
+double PairSpinDipoleLong::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
   
@@ -209,7 +209,7 @@ double PairSpinDipolarLong::init_one(int i, int j)
    extract the larger cutoff if "cut" or "cut_coul"
 ------------------------------------------------------------------------- */
 
-void *PairSpinDipolarLong::extract(const char *str, int &dim)
+void *PairSpinDipoleLong::extract(const char *str, int &dim)
 {
   if (strcmp(str,"cut") == 0) {
     dim = 0;
@@ -232,7 +232,7 @@ void *PairSpinDipolarLong::extract(const char *str, int &dim)
 
 /* ---------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::compute(int eflag, int vflag)
+void PairSpinDipoleLong::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;  
   double r,rinv,r2inv,rsq;
@@ -366,7 +366,7 @@ void PairSpinDipolarLong::compute(int eflag, int vflag)
    update the pair interaction fmi acting on the spin ii
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::compute_single_pair(int ii, double fmi[3])
+void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3])
 {
   int i,j,jj,jnum,itype,jtype;  
   double r,rinv,r2inv,rsq;
@@ -463,7 +463,7 @@ void PairSpinDipolarLong::compute_single_pair(int ii, double fmi[3])
    compute dipolar interaction between spins i and j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::compute_long(int i, int j, double eij[3], 
+void PairSpinDipoleLong::compute_long(int i, int j, double eij[3], 
     double bij[4], double fmi[3], double spi[4], double spj[4])
 {
   double sjeij,pre;
@@ -486,7 +486,7 @@ void PairSpinDipolarLong::compute_long(int i, int j, double eij[3],
    atom i and atom j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::compute_long_mech(int i, int j, double eij[3],
+void PairSpinDipoleLong::compute_long_mech(int i, int j, double eij[3],
     double bij[4], double fi[3], double spi[3], double spj[3])
 {
   double sisj,sieij,sjeij,b2,b3;
@@ -514,7 +514,7 @@ void PairSpinDipolarLong::compute_long_mech(int i, int j, double eij[3],
    allocate all arrays
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::allocate()
+void PairSpinDipoleLong::allocate()
 {
   allocated = 1;
   int n = atom->ntypes;
@@ -532,7 +532,7 @@ void PairSpinDipolarLong::allocate()
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::write_restart(FILE *fp)
+void PairSpinDipoleLong::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
@@ -551,7 +551,7 @@ void PairSpinDipolarLong::write_restart(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::read_restart(FILE *fp)
+void PairSpinDipoleLong::read_restart(FILE *fp)
 {
   read_restart_settings(fp);
 
@@ -577,7 +577,7 @@ void PairSpinDipolarLong::read_restart(FILE *fp)
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::write_restart_settings(FILE *fp)
+void PairSpinDipoleLong::write_restart_settings(FILE *fp)
 {
   fwrite(&cut_spin_long_global,sizeof(double),1,fp);
   fwrite(&mix_flag,sizeof(int),1,fp);
@@ -587,7 +587,7 @@ void PairSpinDipolarLong::write_restart_settings(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::read_restart_settings(FILE *fp)
+void PairSpinDipoleLong::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     fread(&cut_spin_long_global,sizeof(double),1,fp);
diff --git a/src/SPIN/pair_spin_dipole_long.h b/src/SPIN/pair_spin_dipole_long.h
index 191e983328..d3f9857716 100644
--- a/src/SPIN/pair_spin_dipole_long.h
+++ b/src/SPIN/pair_spin_dipole_long.h
@@ -13,24 +13,24 @@
 
 #ifdef PAIR_CLASS
 
-PairStyle(spin/dipolar/long,PairSpinDipolarLong)
+PairStyle(spin/dipole/long,PairSpinDipoleLong)
 
 #else
 
-#ifndef LMP_PAIR_SPIN_DIPOLAR_LONG_H
-#define LMP_PAIR_SPIN_DIPOLAR_LONG_H
+#ifndef LMP_PAIR_SPIN_DIPOLE_LONG_H
+#define LMP_PAIR_SPIN_DIPOLE_LONG_H
 
 #include "pair_spin.h"
 
 namespace LAMMPS_NS {
 
-class PairSpinDipolarLong : public PairSpin {
+class PairSpinDipoleLong : public PairSpin {
  public:
   double cut_coul;
   double **sigma;
 
-  PairSpinDipolarLong(class LAMMPS *);
-  ~PairSpinDipolarLong();
+  PairSpinDipoleLong(class LAMMPS *);
+  ~PairSpinDipoleLong();
   void settings(int, char **);
   void coeff(int, char **);
   double init_one(int, int);
diff --git a/src/SPIN/pair_spin_dipole_long_qsymp.cpp b/src/SPIN/pair_spin_dipole_long_qsymp.cpp
index 4b07b540bc..b77c3cb80a 100644
--- a/src/SPIN/pair_spin_dipole_long_qsymp.cpp
+++ b/src/SPIN/pair_spin_dipole_long_qsymp.cpp
@@ -21,7 +21,7 @@
 #include <cstdlib>
 #include <cstring>
 
-#include "pair_spin_dipolar_long_qsymp.h"
+#include "pair_spin_dipole_long_qsymp.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
@@ -50,7 +50,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-PairSpinDipolarLongQsymp::PairSpinDipolarLongQsymp(LAMMPS *lmp) : PairSpin(lmp),
+PairSpinDipoleLongQsymp::PairSpinDipoleLongQsymp(LAMMPS *lmp) : PairSpin(lmp),
 lockfixnvespin(NULL)
 {
   single_enable = 0;
@@ -75,7 +75,7 @@ lockfixnvespin(NULL)
    free all arrays
 ------------------------------------------------------------------------- */
 
-PairSpinDipolarLongQsymp::~PairSpinDipolarLongQsymp()
+PairSpinDipoleLongQsymp::~PairSpinDipoleLongQsymp()
 {
   if (allocated) {
     memory->destroy(setflag);
@@ -88,7 +88,7 @@ PairSpinDipolarLongQsymp::~PairSpinDipolarLongQsymp()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::settings(int narg, char **arg)
+void PairSpinDipoleLongQsymp::settings(int narg, char **arg)
 {
   if (narg < 1 || narg > 2)
     error->all(FLERR,"Incorrect args in pair_style command");
@@ -117,7 +117,7 @@ void PairSpinDipolarLongQsymp::settings(int narg, char **arg)
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::coeff(int narg, char **arg)
+void PairSpinDipoleLongQsymp::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
   
@@ -150,7 +150,7 @@ void PairSpinDipolarLongQsymp::coeff(int narg, char **arg)
    init specific to this pair style
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::init_style()
+void PairSpinDipoleLongQsymp::init_style()
 {
   if (!atom->sp_flag)
     error->all(FLERR,"Pair spin requires atom/spin style");
@@ -193,7 +193,7 @@ void PairSpinDipolarLongQsymp::init_style()
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairSpinDipolarLongQsymp::init_one(int i, int j)
+double PairSpinDipoleLongQsymp::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
   
@@ -206,7 +206,7 @@ double PairSpinDipolarLongQsymp::init_one(int i, int j)
    extract the larger cutoff if "cut" or "cut_coul"
 ------------------------------------------------------------------------- */
 
-void *PairSpinDipolarLongQsymp::extract(const char *str, int &dim)
+void *PairSpinDipoleLongQsymp::extract(const char *str, int &dim)
 {
   if (strcmp(str,"cut") == 0) {
     dim = 0;
@@ -229,7 +229,7 @@ void *PairSpinDipolarLongQsymp::extract(const char *str, int &dim)
 
 /* ---------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::compute(int eflag, int vflag)
+void PairSpinDipoleLongQsymp::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;  
   double r,rinv,r2inv,rsq;
@@ -390,7 +390,7 @@ void PairSpinDipolarLongQsymp::compute(int eflag, int vflag)
    removing erf(r)/r (for r in [0,rc]) from the kspace force
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::compute_single_pair(int ii, double fmi[3])
+void PairSpinDipoleLongQsymp::compute_single_pair(int ii, double fmi[3])
 {
   int i,j,jj,jnum,itype,jtype;  
   double rinv,r2inv,r3inv,rsq;
@@ -470,7 +470,7 @@ void PairSpinDipolarLongQsymp::compute_single_pair(int ii, double fmi[3])
    compute dipolar interaction between spins i and j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::compute_long(int i, int j, double rij[3], 
+void PairSpinDipoleLongQsymp::compute_long(int i, int j, double rij[3], 
     double bij[4], double fmi[3], double spi[4], double spj[4])
 {
   double sjdotr;
@@ -492,7 +492,7 @@ void PairSpinDipolarLongQsymp::compute_long(int i, int j, double rij[3],
    atom i and atom j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::compute_long_mech(int i, int j, double rij[3],
+void PairSpinDipoleLongQsymp::compute_long_mech(int i, int j, double rij[3],
     double bij[4], double fi[3], double spi[3], double spj[3])
 {
   double sdots,sidotr,sjdotr,b2,b3;
@@ -522,7 +522,7 @@ void PairSpinDipolarLongQsymp::compute_long_mech(int i, int j, double rij[3],
    allocate all arrays
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::allocate()
+void PairSpinDipoleLongQsymp::allocate()
 {
   allocated = 1;
   int n = atom->ntypes;
@@ -540,7 +540,7 @@ void PairSpinDipolarLongQsymp::allocate()
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::write_restart(FILE *fp)
+void PairSpinDipoleLongQsymp::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
@@ -559,7 +559,7 @@ void PairSpinDipolarLongQsymp::write_restart(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::read_restart(FILE *fp)
+void PairSpinDipoleLongQsymp::read_restart(FILE *fp)
 {
   read_restart_settings(fp);
 
@@ -585,7 +585,7 @@ void PairSpinDipolarLongQsymp::read_restart(FILE *fp)
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::write_restart_settings(FILE *fp)
+void PairSpinDipoleLongQsymp::write_restart_settings(FILE *fp)
 {
   fwrite(&cut_spin_long_global,sizeof(double),1,fp);
   fwrite(&mix_flag,sizeof(int),1,fp);
@@ -595,7 +595,7 @@ void PairSpinDipolarLongQsymp::write_restart_settings(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::read_restart_settings(FILE *fp)
+void PairSpinDipoleLongQsymp::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     fread(&cut_spin_long_global,sizeof(double),1,fp);
diff --git a/src/SPIN/pair_spin_dipole_long_qsymp.h b/src/SPIN/pair_spin_dipole_long_qsymp.h
index 28867b5229..fb5915daa2 100644
--- a/src/SPIN/pair_spin_dipole_long_qsymp.h
+++ b/src/SPIN/pair_spin_dipole_long_qsymp.h
@@ -13,24 +13,24 @@
 
 #ifdef PAIR_CLASS
 
-PairStyle(spin/dipolar/long/qsymp,PairSpinDipolarLongQsymp)
+PairStyle(spin/dipole/long/qsymp,PairSpinDipoleLongQsymp)
 
 #else
 
-#ifndef LMP_PAIR_SPIN_DIPOLAR_LONG_QSYMP_H
-#define LMP_PAIR_SPIN_DIPOLAR_LONG_QSYMP_H
+#ifndef LMP_PAIR_SPIN_DIPOLE_LONG_QSYMP_H
+#define LMP_PAIR_SPIN_DIPOLE_LONG_QSYMP_H
 
 #include "pair_spin.h"
 
 namespace LAMMPS_NS {
 
-class PairSpinDipolarLongQsymp : public PairSpin {
+class PairSpinDipoleLongQsymp : public PairSpin {
  public:
   double cut_coul;
   double **sigma;
 
-  PairSpinDipolarLongQsymp(class LAMMPS *);
-  ~PairSpinDipolarLongQsymp();
+  PairSpinDipoleLongQsymp(class LAMMPS *);
+  virtual  ~PairSpinDipoleLongQsymp();
   void settings(int, char **);
   void coeff(int, char **);
   double init_one(int, int);

From 5b71b3fc57f8cc9bd935202f35db0538006e37e9 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 16 May 2019 21:51:24 -0600
Subject: [PATCH 083/760] Added bispectrum compute

---
 src/SNAP/pair_snap.cpp | 480 +++++------------------------------------
 src/SNAP/pair_snap.h   |   2 +
 2 files changed, 56 insertions(+), 426 deletions(-)

diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 4913044369..f3b678971d 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -192,11 +192,13 @@ void PairSNAP::compute_regular(int eflag, int vflag)
 
   if (beta_max < list->inum) {
     memory->grow(beta,list->inum,ncoeff,"PairSNAP:beta");
+    memory->grow(bispectrum,list->inum,ncoeff,"PairSNAP:bispectrum");
     beta_max = list->inum;
   }
 
   // compute dE_i/dB_i = beta_i for all i in list
 
+  compute_bispectrum();
   compute_beta();
 
   numneigh = list->numneigh;
@@ -251,10 +253,6 @@ void PairSNAP::compute_regular(int eflag, int vflag)
 
     snaptr->compute_ui(ninside);
     snaptr->compute_zi();
-    if (quadraticflag) {
-      snaptr->compute_bi();
-      snaptr->copy_bi2bvec();
-    }
 
     // for neighbors of I within cutoff:
     // compute Fij = dEi/dRj = -dEi/dRi 
@@ -269,31 +267,6 @@ void PairSNAP::compute_regular(int eflag, int vflag)
       snaptr->compute_duidrj(snaptr->rij[jj],
                              snaptr->wj[jj],snaptr->rcutij[jj]);
 
-//       // quadratic contributions
-
-//       if (quadraticflag) {
-//         int k = ncoeff+1;
-//         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-//           double bveci = snaptr->bvec[icoeff];
-//           double fack = coeffi[k]*bveci;
-//           double* dbveci = snaptr->dbvec[icoeff];
-//           fij[0] += fack*dbveci[0];
-//           fij[1] += fack*dbveci[1];
-//           fij[2] += fack*dbveci[2];
-//           k++;
-//           for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-//             double facki = coeffi[k]*bveci;
-//             double fackj = coeffi[k]*snaptr->bvec[jcoeff];
-//             double* dbvecj = snaptr->dbvec[jcoeff];
-
-//             fij[0] += facki*dbvecj[0]+fackj*dbveci[0];
-//             fij[1] += facki*dbvecj[1]+fackj*dbveci[1];
-//             fij[2] += facki*dbvecj[2]+fackj*dbveci[2];
-//             k++;
-//           }
-//         }
-//       }
-
       snaptr->compute_deidrj(fij);
 
       f[i][0] += fij[0];
@@ -320,10 +293,6 @@ void PairSNAP::compute_regular(int eflag, int vflag)
 
       double* coeffi = coeffelem[ielem];
       evdwl = coeffi[0];
-      if (!quadraticflag) {
-        snaptr->compute_bi();
-        snaptr->copy_bi2bvec();
-      }
 
       // E = beta.B + 0.5*B^t.alpha.B
       // coeff[k] = beta[k-1] or
@@ -332,21 +301,9 @@ void PairSNAP::compute_regular(int eflag, int vflag)
 
       // linear contributions
 
-      for (int k = 1; k <= ncoeff; k++)
-        evdwl += coeffi[k]*snaptr->bvec[k-1];
+      for (int k = 0; k < ncoeff; k++)
+        evdwl += beta[ii][k]*bispectrum[ii][k];
 
-      // quadratic contributions
-
-      if (quadraticflag) {
-        int k = ncoeff+1;
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          double bveci = snaptr->bvec[icoeff];
-          evdwl += 0.5*coeffi[k++]*bveci*bveci;
-          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-            evdwl += coeffi[k++]*bveci*snaptr->bvec[jcoeff];
-          }
-        }
-      }
       ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
     }
 
@@ -355,383 +312,6 @@ void PairSNAP::compute_regular(int eflag, int vflag)
   if (vflag_fdotr) virial_fdotr_compute();
 }
 
-
-/* ----------------------------------------------------------------------
-   This version is optimized for threading, micro-load balancing
-   ---------------------------------------------------------------------- */
-
-void PairSNAP::compute_optimized(int eflag, int vflag)
-{
-  // if reneighboring took place do load_balance if requested
-  if (do_load_balance > 0 &&
-      (neighbor->ncalls != ncalls_neigh)) {
-    ghostinum = 0;
-    // reset local ghost neighbor lists
-    ncalls_neigh = neighbor->ncalls;
-    if (ilistmask_max < list->inum) {
-      memory->grow(ilistmask,list->inum,"PairSnap::ilistmask");
-      ilistmask_max = list->inum;
-    }
-    for (int i = 0; i < list->inum; i++)
-      ilistmask[i] = 1;
-
-    //multiple passes for loadbalancing
-    for (int i = 0; i < do_load_balance; i++)
-      load_balance();
-  }
-
-  int numpairs = 0;
-  for (int ii = 0; ii < list->inum; ii++) {
-    if ((do_load_balance <= 0) || ilistmask[ii]) {
-      int i = list->ilist[ii];
-      int jnum = list->numneigh[i];
-      numpairs += jnum;
-    }
-  }
-
-  if (do_load_balance)
-    for (int ii = 0; ii < ghostinum; ii++) {
-      int i = ghostilist[ii];
-      int jnum = ghostnumneigh[i];
-      numpairs += jnum;
-    }
-
-  // optimized schedule setting
-
-  int time_dynamic = 0;
-  int time_guided = 0;
-
-  if (schedule_user == 0) schedule_user = 4;
-
-  switch (schedule_user) {
-  case 1:
-    omp_set_schedule(omp_sched_static,1);
-    break;
-  case 2:
-    omp_set_schedule(omp_sched_dynamic,1);
-    break;
-  case 3:
-    omp_set_schedule(omp_sched_guided,2);
-    break;
-  case 4:
-    omp_set_schedule(omp_sched_auto,0);
-    break;
-  case 5:
-    if (numpairs < 8*nthreads) omp_set_schedule(omp_sched_dynamic,1);
-    else if (schedule_time_guided < 0.0) {
-      omp_set_schedule(omp_sched_guided,2);
-      if (!eflag && !vflag) time_guided = 1;
-    } else if (schedule_time_dynamic<0.0) {
-      omp_set_schedule(omp_sched_dynamic,1);
-      if (!eflag && !vflag) time_dynamic = 1;
-    } else if (schedule_time_guided<schedule_time_dynamic)
-      omp_set_schedule(omp_sched_guided,2);
-    else
-      omp_set_schedule(omp_sched_dynamic,1);
-    break;
-  }
-
-  if (use_shared_arrays)
-    build_per_atom_arrays();
-
-#if defined(_OPENMP)
-#pragma omp parallel shared(eflag,vflag,time_dynamic,time_guided) firstprivate(numpairs) default(none)
-#endif
-  {
-    // begin of pragma omp parallel
-
-    int tid = omp_get_thread_num();
-    int** pairs_tid_unique = NULL;
-
-    int** pairs;
-    if (use_shared_arrays) pairs = i_pairs;
-    else {
-      memory->create(pairs_tid_unique,numpairs,4,"numpairs");
-      pairs = pairs_tid_unique;
-    }
-
-    if (!use_shared_arrays) {
-      numpairs = 0;
-      for (int ii = 0; ii < list->inum; ii++) {
-        if ((do_load_balance <= 0) || ilistmask[ii]) {
-          int i = list->ilist[ii];
-          int jnum = list->numneigh[i];
-          for (int jj = 0; jj<jnum; jj++) {
-            pairs[numpairs][0] = i;
-            pairs[numpairs][1] = jj;
-            pairs[numpairs][2] = -1;
-            numpairs++;
-          }
-        }
-      }
-
-      for (int ii = 0; ii < ghostinum; ii++) {
-        int i = ghostilist[ii];
-        int jnum = ghostnumneigh[i];
-        for (int jj = 0; jj<jnum; jj++) {
-          pairs[numpairs][0] = i;
-          pairs[numpairs][1] = jj;
-          pairs[numpairs][2] = -1;
-          numpairs++;
-        }
-      }
-    }
-
-    int ielem;
-    int jj,k,jnum,jtype,ninside;
-    double delx,dely,delz,evdwl,rsq;
-    double fij[3];
-    int *jlist,*numneigh,**firstneigh;
-    evdwl = 0.0;
-
-#if defined(_OPENMP)
-#pragma omp master
-#endif
-    {
-      ev_init(eflag,vflag);
-    }
-
-#if defined(_OPENMP)
-#pragma omp barrier
-    { ; }
-#endif
-
-    double **x = atom->x;
-    double **f = atom->f;
-    int *type = atom->type;
-    int nlocal = atom->nlocal;
-    int newton_pair = force->newton_pair;
-
-    numneigh = list->numneigh;
-    firstneigh = list->firstneigh;
-
-#ifdef TIMING_INFO
-    // only update micro timers after setup
-    static int count=0;
-    if (count<2) {
-      sna[tid]->timers[0] = 0;
-      sna[tid]->timers[1] = 0;
-      sna[tid]->timers[2] = 0;
-      sna[tid]->timers[3] = 0;
-      sna[tid]->timers[4] = 0;
-    }
-    count++;
-#endif
-
-    // did thread start working on interactions of new atom
-    int iold = -1;
-
-    double starttime, endtime;
-    if (time_dynamic || time_guided)
-      starttime = MPI_Wtime();
-
-#if defined(_OPENMP)
-#pragma omp for schedule(runtime)
-#endif
-    for (int iijj = 0; iijj < numpairs; iijj++) {
-      int i = 0;
-      if (use_shared_arrays) {
-        i = i_pairs[iijj][0];
-        if (iold != i) {
-          set_sna_to_shared(tid,i_pairs[iijj][3]);
-          ielem = map[type[i]];
-        }
-        iold = i;
-      } else {
-        i = pairs[iijj][0];
-        if (iold != i) {
-          iold = i;
-          const double xtmp = x[i][0];
-          const double ytmp = x[i][1];
-          const double ztmp = x[i][2];
-          const int itype = type[i];
-          ielem = map[itype];
-          const double radi = radelem[ielem];
-
-          if (i < nlocal) {
-            jlist = firstneigh[i];
-            jnum = numneigh[i];
-          } else {
-            jlist = ghostneighs+ghostfirstneigh[i];
-            jnum = ghostnumneigh[i];
-          }
-
-          // insure rij, inside, wj, and rcutij are of size jnum
-
-          sna[tid]->grow_rij(jnum);
-
-          // rij[][3] = displacements between atom I and those neighbors
-          // inside = indices of neighbors of I within cutoff
-          // wj = weights of neighbors of I within cutoff
-          // rcutij = cutoffs of neighbors of I within cutoff
-          // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
-
-          ninside = 0;
-          for (jj = 0; jj < jnum; jj++) {
-            int j = jlist[jj];
-            j &= NEIGHMASK;
-            delx = x[j][0] - xtmp; //unitialised
-            dely = x[j][1] - ytmp;
-            delz = x[j][2] - ztmp;
-            rsq = delx*delx + dely*dely + delz*delz;
-            jtype = type[j];
-            int jelem = map[jtype];
-
-            if (rsq < cutsq[itype][jtype]&&rsq>1e-20) { //unitialised
-              sna[tid]->rij[ninside][0] = delx;
-              sna[tid]->rij[ninside][1] = dely;
-              sna[tid]->rij[ninside][2] = delz;
-              sna[tid]->inside[ninside] = j;
-              sna[tid]->wj[ninside] = wjelem[jelem];
-              sna[tid]->rcutij[ninside] = (radi + radelem[jelem])*rcutfac;
-              ninside++;
-
-              // update index list with inside index
-              pairs[iijj + (jj - pairs[iijj][1])][2] =
-                ninside-1; //unitialised
-            }
-          }
-
-          // compute Ui and Zi for atom I
-
-          sna[tid]->compute_ui(ninside); //unitialised
-          sna[tid]->compute_zi();
-        }
-      }
-      if (quadraticflag) {
-        sna[tid]->compute_bi();
-        sna[tid]->copy_bi2bvec();
-      }
-
-      // for neighbors of I within cutoff:
-      // compute dUi/drj and dBi/drj
-      // Fij = dEi/dRj = -dEi/dRi => add to Fi, subtract from Fj
-
-      // entry into loop if inside index is set
-
-      double* coeffi = coeffelem[ielem];
-
-      if (pairs[iijj][2] >= 0) {
-        jj = pairs[iijj][2];
-        int j = sna[tid]->inside[jj];
-        sna[tid]->compute_duidrj(sna[tid]->rij[jj],
-                                 sna[tid]->wj[jj],sna[tid]->rcutij[jj]);
-
-        sna[tid]->compute_dbidrj();
-        sna[tid]->copy_dbi2dbvec();
-
-        fij[0] = 0.0;
-        fij[1] = 0.0;
-        fij[2] = 0.0;
-
-        // linear contributions
-
-        for (k = 1; k <= ncoeff; k++) {
-          double bgb = coeffi[k];
-          fij[0] += bgb*sna[tid]->dbvec[k-1][0];
-          fij[1] += bgb*sna[tid]->dbvec[k-1][1];
-          fij[2] += bgb*sna[tid]->dbvec[k-1][2];
-        }
-
-      // quadratic contributions
-
-      if (quadraticflag) {
-        int k = ncoeff+1;
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          double bveci = sna[tid]->bvec[icoeff];
-          double fack = coeffi[k]*bveci;
-          double* dbveci = sna[tid]->dbvec[icoeff];
-          fij[0] += fack*sna[tid]->dbvec[icoeff][0];
-          fij[1] += fack*sna[tid]->dbvec[icoeff][1];
-          fij[2] += fack*sna[tid]->dbvec[icoeff][2];
-          k++;
-          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-            double facki = coeffi[k]*bveci;
-            double fackj = coeffi[k]*sna[tid]->bvec[jcoeff];
-            double* dbvecj = sna[tid]->dbvec[jcoeff];
-            fij[0] += facki*dbvecj[0]+fackj*dbveci[0];
-            fij[1] += facki*dbvecj[1]+fackj*dbveci[1];
-            fij[2] += facki*dbvecj[2]+fackj*dbveci[2];
-            k++;
-          }
-        }
-      }
-
-#if defined(_OPENMP)
-#pragma omp critical
-#endif
-        {
-          f[i][0] += fij[0];
-          f[i][1] += fij[1];
-          f[i][2] += fij[2];
-          f[j][0] -= fij[0];
-          f[j][1] -= fij[1];
-          f[j][2] -= fij[2];
-
-          // tally per-atom virial contribution
-
-          if (vflag)
-            ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0,
-                         fij[0],fij[1],fij[2],
-                         -sna[tid]->rij[jj][0],-sna[tid]->rij[jj][1],
-                         -sna[tid]->rij[jj][2]);
-        }
-      }
-
-      // evdwl = energy of atom I, sum over coeffs_k * Bi_k
-      // only call this for first pair of each atom i
-      // if atom has no pairs, eatom=0, which is wrong
-
-      if (eflag&&pairs[iijj][1] == 0) {
-        evdwl = coeffi[0];
-
-        if (!quadraticflag) {
-          sna[tid]->compute_bi();
-          sna[tid]->copy_bi2bvec();
-        }
-
-        // E = beta.B + 0.5*B^t.alpha.B
-        // coeff[k] = beta[k-1] or
-        // coeff[k] = alpha_ii or
-        // coeff[k] = alpha_ij = alpha_ji, j != i
-
-        // linear contributions
-
-        for (int k = 1; k <= ncoeff; k++)
-          evdwl += coeffi[k]*sna[tid]->bvec[k-1];
-
-        // quadratic contributions
-
-        if (quadraticflag) {
-          int k = ncoeff+1;
-          for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-            double bveci = sna[tid]->bvec[icoeff];
-            evdwl += 0.5*coeffi[k++]*bveci*bveci;
-            for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-              evdwl += coeffi[k++]*bveci*sna[tid]->bvec[jcoeff];
-            }
-          }
-        }
-
-#if defined(_OPENMP)
-#pragma omp critical
-#endif
-        ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
-      }
-
-    }
-    if (time_dynamic || time_guided)
-      endtime = MPI_Wtime();
-    if (time_dynamic) schedule_time_dynamic = endtime - starttime;
-    if (time_guided) schedule_time_guided = endtime - starttime;
-    if (!use_shared_arrays) memory->destroy(pairs);
-
-  }// end of pragma omp parallel
-
-  if (vflag_fdotr) virial_fdotr_compute();
-
-}
-
 inline int PairSNAP::equal(double* x,double* y)
 {
   double dist2 =
@@ -1325,14 +905,61 @@ void PairSNAP::compute_beta()
 
 void PairSNAP::compute_bispectrum()
 {
-  int i;
+  int i,j,jnum,ninside;
+  double delx,dely,delz,rsq;
+  int *jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
   int *type = atom->type;
+  class SNA* snaptr = sna[0];
 
   for (int ii = 0; ii < list->inum; ii++) {
     i = list->ilist[ii];
+
+    const double xtmp = x[i][0];
+    const double ytmp = x[i][1];
+    const double ztmp = x[i][2];
     const int itype = type[i];
     const int ielem = map[itype];
-    double* coeffi = coeffelem[ielem];
+    const double radi = radelem[ielem];
+
+    jlist = list->firstneigh[i];
+    jnum = list->numneigh[i];
+
+    // insure rij, inside, wj, and rcutij are of size jnum
+
+    snaptr->grow_rij(jnum);
+
+    // rij[][3] = displacements between atom I and those neighbors
+    // inside = indices of neighbors of I within cutoff
+    // wj = weights for neighbors of I within cutoff
+    // rcutij = cutoffs for neighbors of I within cutoff
+    // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
+
+    ninside = 0;
+    for (int jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      delx = x[j][0] - xtmp;
+      dely = x[j][1] - ytmp;
+      delz = x[j][2] - ztmp;
+      rsq = delx*delx + dely*dely + delz*delz;
+      int jtype = type[j];
+      int jelem = map[jtype];
+
+      if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
+        snaptr->rij[ninside][0] = delx;
+        snaptr->rij[ninside][1] = dely;
+        snaptr->rij[ninside][2] = delz;
+        snaptr->inside[ninside] = j;
+        snaptr->wj[ninside] = wjelem[jelem];
+        snaptr->rcutij[ninside] = (radi + radelem[jelem])*rcutfac;
+        ninside++;
+      }
+    }
+
+    snaptr->compute_ui(ninside);
+    snaptr->compute_zi();
     snaptr->compute_bi();
     snaptr->copy_bi2bvec();
 
@@ -1470,6 +1097,7 @@ void PairSNAP::coeff(int narg, char **arg)
     memory->destroy(wjelem);
     memory->destroy(coeffelem);
     memory->destroy(beta);
+    memory->destroy(bispectrum);
   }
 
   char* type1 = arg[0];
diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h
index 94d21162e2..1453076b23 100644
--- a/src/SNAP/pair_snap.h
+++ b/src/SNAP/pair_snap.h
@@ -56,6 +56,7 @@ protected:
   void build_per_atom_arrays();
 
   void compute_beta();
+  void compute_bispectrum();
 
   int schedule_user;
   double schedule_time_guided;
@@ -102,6 +103,7 @@ protected:
   double *wjelem;               // elements weights
   double **coeffelem;           // element bispectrum coefficients
   double** beta;                // betas for all atoms in list
+  double** bispectrum;          // bispectrum components for all atoms in list
   int *map;                     // mapping from atom types to elements
   int twojmax, diagonalstyle, switchflag, bzeroflag;
   double rfac0, rmin0, wj1, wj2;

From 51a6bfd579722cce8bc8f00de63ba08ff37ca9e4 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 16 May 2019 22:01:45 -0600
Subject: [PATCH 084/760] Added bispectrum compute

---
 src/SNAP/pair_snap.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index f3b678971d..7c81eb0e8a 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -102,6 +102,8 @@ PairSNAP::PairSNAP(LAMMPS *lmp) : Pair(lmp)
   sna = NULL;
 
   beta_max = 0;
+  beta = NULL;
+  bispectrum = NULL;
 }
 
 /* ---------------------------------------------------------------------- */

From 803e0631c5e51ed5bdacebb6dbec9e5118d36954 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 16 May 2019 22:11:06 -0600
Subject: [PATCH 085/760] Added bispectrum compute

---
 src/SNAP/pair_snap.cpp | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 7c81eb0e8a..86e709ba03 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -119,8 +119,9 @@ PairSNAP::~PairSNAP()
     memory->destroy(radelem);
     memory->destroy(wjelem);
     memory->destroy(coeffelem);
-    memory->destroy(beta);
   }
+  memory->destroy(beta);
+  memory->destroy(bispectrum);
 
   // Need to set this because restart not handled by PairHybrid
 
@@ -1098,9 +1099,9 @@ void PairSNAP::coeff(int narg, char **arg)
     memory->destroy(radelem);
     memory->destroy(wjelem);
     memory->destroy(coeffelem);
-    memory->destroy(beta);
-    memory->destroy(bispectrum);
   }
+  memory->destroy(beta);
+  memory->destroy(bispectrum);
 
   char* type1 = arg[0];
   char* type2 = arg[1];

From fbb78e7b78a38a1734bc0abd37e0e3000fe07588 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Fri, 17 May 2019 15:04:14 -0600
Subject: [PATCH 086/760] Commit JT 051719 - removed qsymp pair style - cleaned
 doc (pair/spin/diole and kspace_style) - cleaned kspace .cpp/h files

---
 doc/src/Eqs/pair_spin_dipole.jpg             | Bin 0 -> 38411 bytes
 doc/src/Eqs/pair_spin_dipole.tex             |  42 ++
 doc/src/kspace_style.txt                     |  24 +-
 doc/src/pair_spin_dipole.txt                 | 214 +------
 examples/SPIN/dipole_spin/in.spin.iron_ewald |   9 +-
 examples/SPIN/dipole_spin/in.spin.iron_pppm  |   7 +-
 src/.gitignore                               |  12 +
 src/KSPACE/ewald_dipole.cpp                  |   1 -
 src/KSPACE/ewald_dipole_spin.cpp             |   5 -
 src/KSPACE/pppm_dipole_spin.cpp              |   4 +-
 src/SPIN/pair_spin_dipole_cut.cpp            | 141 +++--
 src/SPIN/pair_spin_dipole_long.cpp           | 198 +++---
 src/SPIN/pair_spin_dipole_long.h             |   2 +-
 src/SPIN/pair_spin_dipole_long_qsymp.cpp     | 606 -------------------
 src/SPIN/pair_spin_dipole_long_qsymp.h       | 100 ---
 src/SPIN/pair_spin_exchange.cpp              |   2 +-
 16 files changed, 294 insertions(+), 1073 deletions(-)
 create mode 100644 doc/src/Eqs/pair_spin_dipole.jpg
 create mode 100644 doc/src/Eqs/pair_spin_dipole.tex
 delete mode 100644 src/SPIN/pair_spin_dipole_long_qsymp.cpp
 delete mode 100644 src/SPIN/pair_spin_dipole_long_qsymp.h

diff --git a/doc/src/Eqs/pair_spin_dipole.jpg b/doc/src/Eqs/pair_spin_dipole.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..e648547ec3de18eaf870e976ee386c9b4b9885f1
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diff --git a/doc/src/Eqs/pair_spin_dipole.tex b/doc/src/Eqs/pair_spin_dipole.tex
new file mode 100644
index 0000000000..27f0bc4d2d
--- /dev/null
+++ b/doc/src/Eqs/pair_spin_dipole.tex
@@ -0,0 +1,42 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,graphics,bm,setspace}
+
+\begin{document}
+\begin{varwidth}{50in}
+  \begin{equation}
+    \mathcal{H}_{\rm long}= 
+    -\frac{\mu_{0} \left( \mu_B\right)^2}{4\pi} 
+    \sum_{i,j,i\neq j}^{N}
+    \frac{g_i g_j}{r_{ij}^3}
+    \Big(3 
+    \left(\bm{e}_{ij}\cdot \bm{s}_{i}\right) 
+    \left(\bm{e}_{ij}\cdot \bm{s}_{j}\right) 
+    -\bm{s}_i\cdot\bm{s}_j \Big)
+    \nonumber
+  \end{equation}
+  \begin{equation}
+    \bm{\omega}_i = 
+    \frac{\mu_0 (\mu_B)^2}{4\pi\hbar}\sum_{j}
+    \frac{g_i g_j}{r_{ij}^3}
+    \, \Big(
+    3\,(\bm{e}_{ij}\cdot\bm{s}_{j})\bm{e}_{ij}
+    -\bm{s}_{j} \Big) \nonumber
+  \end{equation}
+  \begin{equation}
+    \bm{F}_i =
+    \frac{3\, \mu_0 (\mu_B)^2}{4\pi} \sum_j
+    \frac{g_i g_j}{r_{ij}^4}
+    \Big[\big( (\bm{s}_i\cdot\bm{s}_j) 
+    -5(\bm{e}_{ij}\cdot\bm{s}_i)
+    (\bm{e}_{ij}\cdot\bm{s}_j)\big) \bm{e}_{ij}+
+    \big(
+    (\bm{e}_{ij}\cdot\bm{s}_i)\bm{s}_j+
+    (\bm{e}_{ij}\cdot\bm{s}_j)\bm{s}_i
+    \big)
+    \Big]
+    \nonumber
+  \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/kspace_style.txt b/doc/src/kspace_style.txt
index e1f799a6c9..93709600df 100644
--- a/doc/src/kspace_style.txt
+++ b/doc/src/kspace_style.txt
@@ -20,6 +20,10 @@ style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg}
     accuracy = desired relative error in forces
   {ewald/omp} value = accuracy
     accuracy = desired relative error in forces
+  {ewald/dipole} value = accuracy
+    accuracy = desired relative error in forces
+  {ewald/dipole/spin} value = accuracy
+    accuracy = desired relative error in forces
   {pppm} value = accuracy
     accuracy = desired relative error in forces
   {pppm/cg} values = accuracy (smallq)
@@ -47,6 +51,10 @@ style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg}
     accuracy = desired relative error in forces
   {pppm/stagger} value = accuracy
     accuracy = desired relative error in forces
+  {pppm/dipole} value = accuracy
+    accuracy = desired relative error in forces
+  {pppm/dipole/spin} value = accuracy
+    accuracy = desired relative error in forces
   {msm} value = accuracy
     accuracy = desired relative error in forces
   {msm/cg} value = accuracy (smallq)
@@ -105,9 +113,13 @@ The {ewald/disp} style adds a long-range dispersion sum option for
 but in a more efficient manner than the {ewald} style.  The 1/r^6
 capability means that Lennard-Jones or Buckingham potentials can be
 used without a cutoff, i.e. they become full long-range potentials.
-The {ewald/disp} style can also be used with point-dipoles
-"(Toukmaji)"_#Toukmaji and is currently the only kspace solver in
-LAMMPS with this capability.
+
+The {ewald/dipole} style adds long-range standard Ewald summations 
+for dipole-dipole interactions.
+
+The {ewald/dipole/spin} style adds long-range standard Ewald 
+summations for magnetic dipole-dipole interactions between
+magnetic spins.
 
 :line
 
@@ -128,6 +140,12 @@ The optional {smallq} argument defines the cutoff for the absolute
 charge value which determines whether a particle is considered charged
 or not.  Its default value is 1.0e-5.
 
+The {pppm/dipole} style invokes a particle-particle particle-mesh solver 
+for dipole-dipole interactions. 
+
+The {pppm/dipole/spin} style invokes a particle-particle particle-mesh solver 
+for magnetic dipole-dipole interactions between magnetic spins. 
+
 The {pppm/tip4p} style is identical to the {pppm} style except that it
 adds a charge at the massless 4th site in each TIP4P water molecule.
 It should be used with "pair styles"_pair_style.html with a
diff --git a/doc/src/pair_spin_dipole.txt b/doc/src/pair_spin_dipole.txt
index 1c1b5b5f19..2f27f91d08 100644
--- a/doc/src/pair_spin_dipole.txt
+++ b/doc/src/pair_spin_dipole.txt
@@ -8,15 +8,13 @@
 
 pair_style spin/dipole/cut command :h3
 pair_style spin/dipole/long command :h3
-pair_style spin/dipole/long/qsymp command :h3
 
 [Syntax:]
 
 pair_style spin/dipole/cut cutoff 
-pair_style spin/dipole/long cutoff
-pair_style spin/dipole/long/qsymp cutoff :pre
+pair_style spin/dipole/long cutoff :pre
 
-cutoff = global cutoff for Magnetic dipole energy and forces
+cutoff = global cutoff for magnetic dipole energy and forces
 (optional) (distance units) :ulb,l
 :ule
 
@@ -31,179 +29,31 @@ pair_coeff * * 1.0 1.0
 pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5
 pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
 
-pair_style spin/dipole/long/qsymp 10.0
-pair_coeff * * 1.0 1.0
-pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
-
 [Description:]
 
 Style {spin/dipole/cut} computes a short-range dipole-dipole
-interactions between pairs of magnetic particles that each 
+interaction between pairs of magnetic particles that each 
 have a magnetic spin. 
 The magnetic dipole-dipole interactions are computed by the
-following formulas for the energy (E), force
-(F), and torque (T) between particles I and J.
+following formulas for the magnetic energy, magnetic precession 
+vector omega and mechanical force between particles I and J.
 
-:c,image(Eqs/pair_dipole.jpg)
+:c,image(Eqs/pair_spin_dipole.jpg)
 
-where qi and qj are the charges on the two particles, pi and pj are
-the dipole moment vectors of the two particles, r is their separation
-distance, and the vector r = Ri - Rj is the separation vector between
-the two particles.  Note that Eqq and Fqq are simply Coulombic energy
-and force, Fij = -Fji as symmetric forces, and Tij != -Tji since the
-torques do not act symmetrically.  These formulas are discussed in
-"(Allen)"_#Allen2 and in "(Toukmaji)"_#Toukmaji2.
+where si and sj are the spin on two magnetic particles, 
+r is their separation distance, and the vector e = (Ri - Rj)/|Ri - Rj| 
+is the direction vector between the two particles.  
 
-Also note, that in the code, all of these terms (except Elj) have a
-C/epsilon prefactor, the same as the Coulombic term in the LJ +
-Coulombic pair styles discussed "here"_pair_lj.html.  C is an
-energy-conversion constant and epsilon is the dielectric constant
-which can be set by the "dielectric"_dielectric.html command.  The
-same is true of the equations that follow for other dipole pair
-styles.
-
-Style {lj/sf/dipole/sf} computes "shifted-force" interactions between
-pairs of particles that each have a charge and/or a point dipole
-moment. In general, a shifted-force potential is a (slightly) modified
-potential containing extra terms that make both the energy and its
-derivative go to zero at the cutoff distance; this removes
-(cutoff-related) problems in energy conservation and any numerical
-instability in the equations of motion "(Allen)"_#Allen2. Shifted-force
-interactions for the Lennard-Jones (E_LJ), charge-charge (Eqq),
-charge-dipole (Eqp), dipole-charge (Epq) and dipole-dipole (Epp)
-potentials are computed by these formulas for the energy (E), force
-(F), and torque (T) between particles I and J:
-
-:c,image(Eqs/pair_dipole_sf.jpg)
-:c,image(Eqs/pair_dipole_sf2.jpg)
-
-where epsilon and sigma are the standard LJ parameters, r_c is the
-cutoff, qi and qj are the charges on the two particles, pi and pj are
-the dipole moment vectors of the two particles, r is their separation
-distance, and the vector r = Ri - Rj is the separation vector between
-the two particles.  Note that Eqq and Fqq are simply Coulombic energy
-and force, Fij = -Fji as symmetric forces, and Tij != -Tji since the
-torques do not act symmetrically.  The shifted-force formula for the
-Lennard-Jones potential is reported in "(Stoddard)"_#Stoddard.  The
-original (non-shifted) formulas for the electrostatic potentials,
-forces and torques can be found in "(Price)"_#Price2. The shifted-force
-electrostatic potentials have been obtained by applying equation 5.13
-of "(Allen)"_#Allen2. The formulas for the corresponding forces and
-torques have been obtained by applying the 'chain rule' as in appendix
-C.3 of "(Allen)"_#Allen2.
-
-If one cutoff is specified in the pair_style command, it is used for
-both the LJ and Coulombic (q,p) terms.  If two cutoffs are specified,
-they are used as cutoffs for the LJ and Coulombic (q,p) terms
-respectively. This pair style also supports an optional {scale} keyword
-as part of a pair_coeff statement, where the interactions can be
-scaled according to this factor. This scale factor is also made available
-for use with fix adapt.
-
-Style {lj/cut/dipole/long} computes long-range point-dipole
-interactions as discussed in "(Toukmaji)"_#Toukmaji2. Dipole-dipole,
-dipole-charge, and charge-charge interactions are all supported, along
-with the standard 12/6 Lennard-Jones interactions, which are computed
-with a cutoff.  A "kspace_style"_kspace_style.html must be defined to
-use this pair style.  Currently, only "kspace_style
-ewald/disp"_kspace_style.html support long-range point-dipole
-interactions.
-
-Style {lj/long/dipole/long} also computes point-dipole interactions as
-discussed in "(Toukmaji)"_#Toukmaji2. Long-range dipole-dipole,
-dipole-charge, and charge-charge interactions are all supported, along
-with the standard 12/6 Lennard-Jones interactions.  LJ interactions
-can be cutoff or long-ranged.
-
-For style {lj/long/dipole/long}, if {flag_lj} is set to {long}, no
-cutoff is used on the LJ 1/r^6 dispersion term.  The long-range
-portion is calculated by using the "kspace_style
-ewald_disp"_kspace_style.html command.  The specified LJ cutoff then
-determines which portion of the LJ interactions are computed directly
-by the pair potential versus which part is computed in reciprocal
-space via the Kspace style.  If {flag_lj} is set to {cut}, the LJ
-interactions are simply cutoff, as with "pair_style
-lj/cut"_pair_lj.html.  If {flag_lj} is set to {off}, LJ interactions
-are not computed at all.
-
-If {flag_coul} is set to {long}, no cutoff is used on the Coulombic or
-dipole interactions.  The long-range portion is calculated by using
-{ewald_disp} of the "kspace_style"_kspace_style.html command. If
-{flag_coul} is set to {off}, Coulombic and dipole interactions are not
-computed at all.
-
-Atoms with dipole moments should be integrated using the "fix
-nve/sphere update dipole"_fix_nve_sphere.html or the "fix
-nvt/sphere update dipole"_fix_nvt_sphere.html command to rotate the
-dipole moments.  The {omega} option on the "fix
-langevin"_fix_langevin.html command can be used to thermostat the
-rotational motion.  The "compute temp/sphere"_compute_temp_sphere.html
-command can be used to monitor the temperature, since it includes
-rotational degrees of freedom.  The "atom_style
-hybrid dipole sphere"_atom_style.html command should be used since
-it defines the point dipoles and their rotational state.
-The magnitude and orientation of the dipole moment for each particle
-can be defined by the "set"_set.html command or in the "Atoms" section
-of the data file read in by the "read_data"_read_data.html command.
-
-The following coefficients must be defined for each pair of atoms
-types via the "pair_coeff"_pair_coeff.html command as in the examples
-above, or in the data file or restart files read by the
-"read_data"_read_data.html or "read_restart"_read_restart.html
-commands, or by mixing as described below:
-
-epsilon (energy units)
-sigma (distance units)
-cutoff1 (distance units)
-cutoff2 (distance units) :ul
-
-The latter 2 coefficients are optional.  If not specified, the global
-LJ and Coulombic cutoffs specified in the pair_style command are used.
-If only one cutoff is specified, it is used as the cutoff for both LJ
-and Coulombic interactions for this type pair.  If both coefficients
-are specified, they are used as the LJ and Coulombic cutoffs for this
-type pair.
+Style {spin/dipole/long} computes long-range magnetic dipole-dipole
+interaction.
+A "kspace_style"_kspace_style.html must be defined to
+use this pair style.  Currently, "kspace_style 
+ewald/dipole/spin"_kspace_style.html and "kspace_style
+pppm/dipole/spin"_kspace_style.html support long-range magnetic 
+dipole-dipole interactions.
 
 :line
 
-Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
-functionally the same as the corresponding style without the suffix.
-They have been optimized to run faster, depending on your available
-hardware, as discussed on the "Speed packages"_Speed_packages.html doc
-page.  The accelerated styles take the same arguments and should
-produce the same results, except for round-off and precision issues.
-
-These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
-USER-OMP and OPT packages, respectively.  They are only enabled if
-LAMMPS was built with those packages.  See the "Build
-package"_Build_package.html doc page for more info.
-
-You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the "-suffix command-line
-switch"_Run_options.html when you invoke LAMMPS, or you can use the
-"suffix"_suffix.html command in your input script.
-
-See the "Speed packages"_Speed_packages.html doc page for more
-instructions on how to use the accelerated styles effectively.
-
-:line
-
-[Mixing, shift, table, tail correction, restart, rRESPA info]:
-
-For atom type pairs I,J and I != J, the epsilon and sigma coefficients
-and cutoff distances for this pair style can be mixed.  The default
-mix value is {geometric}.  See the "pair_modify" command for details.
-
-For atom type pairs I,J and I != J, the A, sigma, d1, and d2
-coefficients and cutoff distance for this pair style can be mixed.  A
-is an energy value mixed like a LJ epsilon.  D1 and d2 are distance
-values and are mixed like sigma.  The default mix value is
-{geometric}.  See the "pair_modify" command for details.
-
-This pair style does not support the "pair_modify"_pair_modify.html
-shift option for the energy of the Lennard-Jones portion of the pair
-interaction; such energy goes to zero at the cutoff by construction.
-
 The "pair_modify"_pair_modify.html table option is not relevant
 for this pair style.
 
@@ -215,28 +65,20 @@ This pair style writes its information to "binary restart
 files"_restart.html, so pair_style and pair_coeff commands do not need
 to be specified in an input script that reads a restart file.
 
-This pair style can only be used via the {pair} keyword of the
-"run_style respa"_run_style.html command.  It does not support the
-{inner}, {middle}, {outer} keywords.
-
 [Restrictions:]
 
-The {lj/cut/dipole/cut}, {lj/cut/dipole/long}, and
-{lj/long/dipole/long} styles are part of the DIPOLE package.  They are
-only enabled if LAMMPS was built with that package.  See the "Build
-package"_Build_package.html doc page for more info.
+The {spin/dipole/cut} and {spin/dipole/long} styles are part of
+the SPIN package.  They are only enabled if LAMMPS was built with that 
+package.  See the "Build package"_Build_package.html doc page for more 
+info.
 
-The {lj/sf/dipole/sf} style is part of the USER-MISC package.  It is
-only enabled if LAMMPS was built with that package.  See the "Build
-package"_Build_package.html doc page for more info.
-
-Using dipole pair styles with {electron} "units"_units.html is not
+Using dipole/spin pair styles with {electron} "units"_units.html is not
 currently supported.
 
 [Related commands:]
 
-"pair_coeff"_pair_coeff.html, "set"_set.html, "read_data"_read_data.html,
-"fix nve/sphere"_fix_nve_sphere.html, "fix nvt/sphere"_fix_nvt_sphere.html
+"pair_coeff"_pair_coeff.html, "kspace_style"_kspace_style.html
+"fix nve/spin"_fix_nve_spin.html
 
 [Default:] none
 
@@ -245,13 +87,3 @@ currently supported.
 :link(Allen2)
 [(Allen)] Allen and Tildesley, Computer Simulation of Liquids,
 Clarendon Press, Oxford, 1987.
-
-:link(Toukmaji2)
-[(Toukmaji)] Toukmaji, Sagui, Board, and Darden, J Chem Phys, 113,
-10913 (2000).
-
-:link(Stoddard)
-[(Stoddard)] Stoddard and Ford, Phys Rev A, 8, 1504 (1973).
-
-:link(Price2)
-[(Price)] Price, Stone and Alderton, Mol Phys, 52, 987 (1984).
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_ewald b/examples/SPIN/dipole_spin/in.spin.iron_ewald
index d4703a2959..75e202d61c 100644
--- a/examples/SPIN/dipole_spin/in.spin.iron_ewald
+++ b/examples/SPIN/dipole_spin/in.spin.iron_ewald
@@ -21,12 +21,16 @@ mass		1 55.845
 set 		group all spin 2.2 -1.0 0.0 0.0
 velocity 	all create 100 4928459 rot yes dist gaussian
 
-pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
 pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
 pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+pair_coeff	* * spin/dipole/long 8.0
+
 neighbor 	0.1 bin
 neigh_modify 	every 10 check yes delay 20
 
+kspace_style 	ewald/dipole/spin 1.0e-4
+
 fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
 fix_modify 	1 energy yes
 fix 		2 all langevin/spin 0.0 0.0 21
@@ -55,6 +59,3 @@ compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
 run 		2000
-# min_style 	spin
-# min_modify	alpha_damp 1.0 discrete_factor 10
-# minimize 	1.0e-16 1.0e-16 10000 10000
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_pppm b/examples/SPIN/dipole_spin/in.spin.iron_pppm
index d4703a2959..ea88b518f3 100644
--- a/examples/SPIN/dipole_spin/in.spin.iron_pppm
+++ b/examples/SPIN/dipole_spin/in.spin.iron_pppm
@@ -21,12 +21,17 @@ mass		1 55.845
 set 		group all spin 2.2 -1.0 0.0 0.0
 velocity 	all create 100 4928459 rot yes dist gaussian
 
-pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
 pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
 pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+pair_coeff	* * spin/dipole/long 8.0
+
 neighbor 	0.1 bin
 neigh_modify 	every 10 check yes delay 20
 
+kspace_style 	pppm/dipole/spin 1.0e-4
+kspace_modify 	compute yes
+
 fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
 fix_modify 	1 energy yes
 fix 		2 all langevin/spin 0.0 0.0 21
diff --git a/src/.gitignore b/src/.gitignore
index 1e073bb657..ad38fc3d46 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -166,6 +166,10 @@
 /pair_spin.h
 /pair_spin_dmi.cpp
 /pair_spin_dmi.h
+/pair_spin_dipole_cut.cpp
+/pair_spin_dipole_cut.h
+/pair_spin_dipole_long.cpp
+/pair_spin_dipole_long.h
 /pair_spin_exchange.cpp
 /pair_spin_exchange.h
 /pair_spin_magelec.cpp
@@ -427,6 +431,10 @@
 /ewald.h
 /ewald_cg.cpp
 /ewald_cg.h
+/ewald_dipole.cpp
+/ewald_dipole.h
+/ewald_dipole_spin.cpp
+/ewald_dipole_spin.h
 /ewald_disp.cpp
 /ewald_disp.h
 /ewald_n.cpp
@@ -1026,6 +1034,10 @@
 /pppm.h
 /pppm_cg.cpp
 /pppm_cg.h
+/pppm_dipole.cpp
+/pppm_dipole.h
+/pppm_dipole_spin.cpp
+/pppm_dipole_spin.h
 /pppm_disp.cpp
 /pppm_disp.h
 /pppm_disp_tip4p.cpp
diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index 514ba8925c..25661555fa 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -94,7 +94,6 @@ void EwaldDipole::init()
     error->all(FLERR,"Cannot use EwaldDipole with 2d simulation");
 
   if (!atom->mu) error->all(FLERR,"Kspace style requires atom attribute mu");
-//if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
 
   if (dipoleflag && strcmp(update->unit_style,"electron") == 0)
     error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles");
diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp
index 1aace3eb1b..35f5daafba 100644
--- a/src/KSPACE/ewald_dipole_spin.cpp
+++ b/src/KSPACE/ewald_dipole_spin.cpp
@@ -51,8 +51,6 @@ EwaldDipoleSpin::EwaldDipoleSpin(LAMMPS *lmp) :
   spinflag = 1;
   
   hbar = force->hplanck/MY_2PI;         	// eV/(rad.THz)
-  //mub = 5.78901e-5;                     	// in eV/T
-  //mu_0 = 1.2566370614e-6;               	// in T.m/A
   mub = 9.274e-4;                     		// in A.Ang^2
   mu_0 = 785.15;               			// in eV/Ang/A^2
   mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV.Ang^3
@@ -437,7 +435,6 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
 
       // compute field for torque calculation
 
-      //partial2 = exprl*sfacrl_all[k] + expim*sfacim_all[k];
       partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];
       tk[i][0] += partial2*eg[k][0];
       tk[i][1] += partial2*eg[k][1];
@@ -456,12 +453,10 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
       // (for per-atom energy and virial calc.)
 
       if (evflag_atom) {
-        //partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];
         if (eflag_atom) eatom[i] += mudotk*ug[k]*partial_peratom;
         if (vflag_atom)
           for (j = 0; j < 6; j++)
 	    vatom[i][j] += (ug[k]*mudotk*vg[k][j]*partial_peratom - vcik[j]);
-	    //vatom[i][j] += ug[k] * (vg[k][j]*partial_peratom - vcik[j]);
       }
     }
   }
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index b864401ae1..23d7beaece 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -70,8 +70,6 @@ PPPMDipoleSpin::PPPMDipoleSpin(LAMMPS *lmp) :
   spinflag = 1;
   
   hbar = force->hplanck/MY_2PI;         	// eV/(rad.THz)
-  //mub = 5.78901e-5;                     	// in eV/T
-  //mu_0 = 1.2566370614e-6;               	// in T.m/A
   mub = 9.274e-4;                     		// in A.Ang^2
   mu_0 = 785.15;               			// in eV/Ang/A^2
   mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV.Ang^3
@@ -157,7 +155,7 @@ void PPPMDipoleSpin::init()
 
   int itmp = 0;
   double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
-  // probably not the correct extract here
+  // check the correct extract here
   if (p_cutoff == NULL)
     error->all(FLERR,"KSpace style is incompatible with Pair style");
   cutoff = *p_cutoff;
diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp
index 360e3c47de..405657ccbf 100644
--- a/src/SPIN/pair_spin_dipole_cut.cpp
+++ b/src/SPIN/pair_spin_dipole_cut.cpp
@@ -58,7 +58,7 @@ lockfixnvespin(NULL)
   mub = 9.274e-4;                               // in A.Ang^2
   mu_0 = 785.15;                                // in eV/Ang/A^2
   mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);     // in eV.Ang^3
-  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
+  //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
   mub2mu0hbinv = mub2mu0 / hbar;		// in rad.THz
 
 }
@@ -115,8 +115,8 @@ void PairSpinDipoleCut::settings(int narg, char **arg)
 void PairSpinDipoleCut::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
-  
-  if (narg < 1 || narg > 3)
+ 
+  if (narg != 3) 
     error->all(FLERR,"Incorrect args in pair_style command");
   
   int ilo,ihi,jlo,jhi;
@@ -216,24 +216,21 @@ void *PairSpinDipoleCut::extract(const char *str, int &dim)
 void PairSpinDipoleCut::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;  
-  double rinv,r2inv,r3inv,rsq;
-  double evdwl,ecoul;
-  double xi[3],rij[3],eij[3];
-  double spi[4],spj[4],fi[3],fmi[3];
-  double local_cut2;
   int *ilist,*jlist,*numneigh,**firstneigh;  
+  double rinv,r2inv,r3inv,rsq,local_cut2,evdwl,ecoul;
+  double xi[3],rij[3],eij[3],spi[4],spj[4],fi[3],fmi[3];
 
   evdwl = ecoul = 0.0;
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = 0;
 
+  int *type = atom->type;  
+  int nlocal = atom->nlocal;  
+  int newton_pair = force->newton_pair;
   double **x = atom->x;
   double **f = atom->f;
   double **fm = atom->fm;
   double **sp = atom->sp;	
-  int *type = atom->type;  
-  int nlocal = atom->nlocal;  
-  int newton_pair = force->newton_pair;
 
   inum = list->inum;
   ilist = list->ilist;
@@ -320,70 +317,90 @@ void PairSpinDipoleCut::compute(int eflag, int vflag)
 
 /* ----------------------------------------------------------------------
    update the pair interaction fmi acting on the spin ii
-   adding 1/r (for r in [0,rc]) contribution to the pair
-   removing erf(r)/r (for r in [0,rc]) from the kspace force
 ------------------------------------------------------------------------- */
 
 void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3])
 {
-  int i,j,jj,jnum,itype,jtype;  
-  double rsq,rinv,r2inv,r3inv;
-  double xi[3],rij[3],eij[3];
-  double spi[4],spj[4];
-  double local_cut2;
+  int j,jnum,itype,jtype,ntypes; 
   int *ilist,*jlist,*numneigh,**firstneigh;  
+  double rsq,rinv,r2inv,r3inv,local_cut2;
+  double xi[3],rij[3],eij[3],spi[4],spj[4];
 
+  int k,locflag;
+  int *type = atom->type;  
   double **x = atom->x;
   double **sp = atom->sp;	
-  int *type = atom->type;  
 
-  ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-  // computation of the exchange interaction
-  // loop over neighbors of atom i
-    
-  i = ilist[ii];
-  xi[0] = x[i][0];
-  xi[1] = x[i][1];
-  xi[2] = x[i][2];
-  spi[0] = sp[i][0]; 
-  spi[1] = sp[i][1]; 
-  spi[2] = sp[i][2];
-  spi[3] = sp[i][3];
-  jlist = firstneigh[i];
-  jnum = numneigh[i]; 
-  itype = type[i];
+  // check if interaction applies to type of ii
   
-  for (jj = 0; jj < jnum; jj++) {
-    j = jlist[jj];
-    j &= NEIGHMASK;
-    jtype = type[j];
+  itype = type[ii];
+  ntypes = atom->ntypes;
+  locflag = 0;
+  k = 1;
+  while (k <= ntypes) {
+    if (k <= itype) {
+      if (setflag[k][itype] == 1) {
+        locflag =1;
+        break;
+      }
+      k++;
+    } else if (k > itype) {
+      if (setflag[itype][k] == 1) {
+        locflag =1;
+        break;
+      }
+      k++;
+    } else error->all(FLERR,"Wrong type number");
+  }
 
-    spj[0] = sp[j][0]; 
-    spj[1] = sp[j][1]; 
-    spj[2] = sp[j][2]; 
-    spj[3] = sp[j][3]; 
 
-    rij[0] = x[j][0] - xi[0];
-    rij[1] = x[j][1] - xi[1];
-    rij[2] = x[j][2] - xi[2];
-    rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
-    rinv = 1.0/sqrt(rsq);
-    eij[0] = rij[0]*rinv;
-    eij[1] = rij[1]*rinv;
-    eij[2] = rij[2]*rinv;
+  // if interaction applies to type ii,
+  // locflag = 1 and compute pair interaction
+ 
+  if (locflag == 1) {
 
-    local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
+    xi[0] = x[ii][0];
+    xi[1] = x[ii][1];
+    xi[2] = x[ii][2];
+    spi[0] = sp[ii][0]; 
+    spi[1] = sp[ii][1]; 
+    spi[2] = sp[ii][2];
+    spi[3] = sp[ii][3];
+    jlist = firstneigh[ii];
+    jnum = numneigh[ii]; 
+    
+    for (int jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];
 
-    if (rsq < local_cut2) {
-      r2inv = 1.0/rsq;
-      r3inv = r2inv*rinv;
-      
-      // compute dipolar interaction
-      
-      compute_dipolar(i,j,eij,fmi,spi,spj,r3inv);
+      spj[0] = sp[j][0]; 
+      spj[1] = sp[j][1]; 
+      spj[2] = sp[j][2]; 
+      spj[3] = sp[j][3]; 
+
+      rij[0] = x[j][0] - xi[0];
+      rij[1] = x[j][1] - xi[1];
+      rij[2] = x[j][2] - xi[2];
+      rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+      rinv = 1.0/sqrt(rsq);
+      eij[0] = rij[0]*rinv;
+      eij[1] = rij[1]*rinv;
+      eij[2] = rij[2]*rinv;
+
+      local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
+
+      if (rsq < local_cut2) {
+        r2inv = 1.0/rsq;
+        r3inv = r2inv*rinv;
+        
+        // compute dipolar interaction
+        
+        compute_dipolar(ii,j,eij,fmi,spi,spj,r3inv);
+      }
     }
   }
 }
@@ -424,11 +441,11 @@ void PairSpinDipoleCut::compute_dipolar_mech(int i, int j, double eij[3],
   sjeij = spj[0]*eij[0] + spj[1]*eij[1] + spj[2]*eij[2];
   
   bij = sisj - 5.0*sieij*sjeij;
-  pre = mub2mu0*gigjri4;
+  pre = 3.0*mub2mu0*gigjri4;
 
-  fi[0] += pre * (eij[0] * bij + (sjeij*spi[0] + sieij*spj[0]));
-  fi[1] += pre * (eij[1] * bij + (sjeij*spi[1] + sieij*spj[1]));
-  fi[2] += pre * (eij[2] * bij + (sjeij*spi[2] + sieij*spj[2]));
+  fi[0] -= pre * (eij[0] * bij + (sjeij*spi[0] + sieij*spj[0]));
+  fi[1] -= pre * (eij[1] * bij + (sjeij*spi[1] + sieij*spj[1]));
+  fi[2] -= pre * (eij[2] * bij + (sjeij*spi[2] + sieij*spj[2]));
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp
index 45f08955de..bf9bdeb91b 100644
--- a/src/SPIN/pair_spin_dipole_long.cpp
+++ b/src/SPIN/pair_spin_dipole_long.cpp
@@ -60,8 +60,6 @@ lockfixnvespin(NULL)
   lattice_flag = 0;
 
   hbar = force->hplanck/MY_2PI;			// eV/(rad.THz)
-  //mub = 5.78901e-5;                		// in eV/T
-  //mu_0 = 1.2566370614e-6;			// in T.m/A
   mub = 9.274e-4;                               // in A.Ang^2
   mu_0 = 785.15;                                // in eV/Ang/A^2
   mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);     // in eV.Ang^3
@@ -120,18 +118,14 @@ void PairSpinDipoleLong::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
   
-  // check if args correct
-
-  if (strcmp(arg[2],"long") != 0)
-    error->all(FLERR,"Incorrect args in pair_style command");
-  if (narg < 1 || narg > 4)
+  if (narg != 3)
     error->all(FLERR,"Incorrect args in pair_style command");
   
   int ilo,ihi,jlo,jhi;
   force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
   force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
 
-  double spin_long_cut_one = force->numeric(FLERR,arg[3]);
+  double spin_long_cut_one = force->numeric(FLERR,arg[2]);
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
@@ -181,15 +175,10 @@ void PairSpinDipoleLong::init_style()
 
   // insure use of KSpace long-range solver, set g_ewald
 
-  //if (force->kspace == NULL)
-  //  error->all(FLERR,"Pair style requires a KSpace style");
-
-  //g_ewald = force->kspace->g_ewald;
-
-  // test case 
-  g_ewald = 0.1;
-
+  if (force->kspace == NULL)
+    error->all(FLERR,"Pair style requires a KSpace style");
 
+  g_ewald = force->kspace->g_ewald;
 }
 
 /* ----------------------------------------------------------------------
@@ -312,7 +301,6 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
 
       if (rsq < local_cut2) {
         r2inv = 1.0/rsq;
-        //rinv = sqrt(r2inv);
 
         r = sqrt(rsq);
         grij = g_ewald * r;
@@ -327,8 +315,6 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
 
 	compute_long(i,j,eij,bij,fmi,spi,spj);
 	compute_long_mech(i,j,eij,bij,fmi,spi,spj);
-	//compute_long(i,j,rij,bij,fmi,spi,spj);
-	//compute_long_mech(i,j,rij,bij,fmi,spi,spj);
       }
 
       // force accumulation
@@ -368,95 +354,117 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
 
 void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3])
 {
-  int i,j,jj,jnum,itype,jtype;  
-  double r,rinv,r2inv,rsq;
-  double grij,expm2,t,erfc;
-  double bij[4];
-  double xi[3],rij[3],eij[3];
-  double spi[4],spj[4];
-  double local_cut2;
-  double pre1,pre2,pre3;
+  //int i,j,jj,jnum,itype,jtype;  
+  int j,jj,jnum,itype,jtype,ntypes; 
+  int k,locflag;
   int *ilist,*jlist,*numneigh,**firstneigh;  
+  double r,rinv,r2inv,rsq,grij,expm2,t,erfc;
+  double local_cut2,pre1,pre2,pre3;
+  double bij[4],xi[3],rij[3],eij[3],spi[4],spj[4];
 
+  int *type = atom->type;  
   double **x = atom->x;
   double **sp = atom->sp;	
   double **fm_long = atom->fm_long;
-  int *type = atom->type;  
 
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
+  
+  // check if interaction applies to type of ii
 
-  pre1 = 2.0 * g_ewald / MY_PIS;
-  pre2 = 4.0 * pow(g_ewald,3.0) / MY_PIS;
-  pre3 = 8.0 * pow(g_ewald,5.0) / MY_PIS;
-
-  // computation of the exchange interaction
-  // loop over neighbors of atom i
-    
-  i = ilist[ii];
-  xi[0] = x[i][0];
-  xi[1] = x[i][1];
-  xi[2] = x[i][2];
-  spi[0] = sp[i][0]; 
-  spi[1] = sp[i][1]; 
-  spi[2] = sp[i][2];
-  spi[3] = sp[i][3];
-  jlist = firstneigh[i];
-  jnum = numneigh[i]; 
-  itype = type[i];
-
-  for (jj = 0; jj < jnum; jj++) {
-    j = jlist[jj];
-    j &= NEIGHMASK;
-    jtype = type[j];
-
-    spj[0] = sp[j][0]; 
-    spj[1] = sp[j][1]; 
-    spj[2] = sp[j][2]; 
-    spj[3] = sp[j][3]; 
-
-    fmi[0] = fmi[1] = fmi[2] = 0.0;
-    bij[0] = bij[1] = bij[2] = bij[3] = 0.0;
-   
-    rij[0] = x[j][0] - xi[0];
-    rij[1] = x[j][1] - xi[1];
-    rij[2] = x[j][2] - xi[2];
-    rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
-    rinv = 1.0/sqrt(rsq);
-    eij[0] = rij[0]*rinv;
-    eij[1] = rij[1]*rinv;
-    eij[2] = rij[2]*rinv;
-
-    local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
-
-    if (rsq < local_cut2) {
-      r2inv = 1.0/rsq;
-      //rinv = sqrt(r2inv);
-
-      r = sqrt(rsq);
-      grij = g_ewald * r;
-      expm2 = exp(-grij*grij);
-      t = 1.0 / (1.0 + EWALD_P*grij);
-      erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-
-      bij[0] = erfc * rinv;
-      bij[1] = (bij[0] + pre1*expm2) * r2inv;
-      bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
-      bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
-
-      compute_long(i,j,eij,bij,fmi,spi,spj);
-    }
+  itype = type[ii];
+  ntypes = atom->ntypes;
+  locflag = 0;
+  k = 1;
+  while (k <= ntypes) {
+    if (k <= itype) {
+      if (setflag[k][itype] == 1) {
+        locflag =1;
+        break;
+      }
+      k++;
+    } else if (k > itype) {
+      if (setflag[itype][k] == 1) {
+        locflag =1;
+        break;
+      }
+      k++;
+    } else error->all(FLERR,"Wrong type number");
   }
 
-  // adding the kspace components to fm
+  // if interaction applies to type ii,
+  // locflag = 1 and compute pair interaction
 
-  //printf("test fm before: %g, %g, %g \n",fmi[0],fmi[1],fmi[2]);  
-  //printf("test fm_long: %g, %g, %g \n",fm_long[i][0],fm_long[i][1],fm_long[i][2]);  
-  fmi[0] += fm_long[i][0];
-  fmi[1] += fm_long[i][1];
-  fmi[2] += fm_long[i][2];
-  //printf("test fm after: %g, %g, %g \n",fmi[0],fmi[1],fmi[2]);
+  if (locflag == 1) {
+
+    pre1 = 2.0 * g_ewald / MY_PIS;
+    pre2 = 4.0 * pow(g_ewald,3.0) / MY_PIS;
+    pre3 = 8.0 * pow(g_ewald,5.0) / MY_PIS;
+
+    // computation of the exchange interaction
+    // loop over neighbors of atom i
+      
+    //i = ilist[ii];
+    xi[0] = x[ii][0];
+    xi[1] = x[ii][1];
+    xi[2] = x[ii][2];
+    spi[0] = sp[ii][0]; 
+    spi[1] = sp[ii][1]; 
+    spi[2] = sp[ii][2];
+    spi[3] = sp[ii][3];
+    jlist = firstneigh[ii];
+    jnum = numneigh[ii]; 
+    //itype = type[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];
+
+      spj[0] = sp[j][0]; 
+      spj[1] = sp[j][1]; 
+      spj[2] = sp[j][2]; 
+      spj[3] = sp[j][3]; 
+
+      fmi[0] = fmi[1] = fmi[2] = 0.0;
+      bij[0] = bij[1] = bij[2] = bij[3] = 0.0;
+     
+      rij[0] = x[j][0] - xi[0];
+      rij[1] = x[j][1] - xi[1];
+      rij[2] = x[j][2] - xi[2];
+      rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+      rinv = 1.0/sqrt(rsq);
+      eij[0] = rij[0]*rinv;
+      eij[1] = rij[1]*rinv;
+      eij[2] = rij[2]*rinv;
+
+      local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
+
+      if (rsq < local_cut2) {
+        r2inv = 1.0/rsq;
+
+        r = sqrt(rsq);
+        grij = g_ewald * r;
+        expm2 = exp(-grij*grij);
+        t = 1.0 / (1.0 + EWALD_P*grij);
+        erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+
+        bij[0] = erfc * rinv;
+        bij[1] = (bij[0] + pre1*expm2) * r2inv;
+        bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
+        bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
+
+        compute_long(ii,j,eij,bij,fmi,spi,spj);
+      }
+    }
+
+    // adding the kspace components to fm
+    
+    fmi[0] += fm_long[ii][0];
+    fmi[1] += fm_long[ii][1];
+    fmi[2] += fm_long[ii][2];
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SPIN/pair_spin_dipole_long.h b/src/SPIN/pair_spin_dipole_long.h
index d3f9857716..6a05f56032 100644
--- a/src/SPIN/pair_spin_dipole_long.h
+++ b/src/SPIN/pair_spin_dipole_long.h
@@ -89,7 +89,7 @@ E: Pair dipole/long requires atom attributes q, mu, torque
 
 The atom style defined does not have these attributes.
 
-E: Cannot (yet) use 'electron' units with dipoles
+E: Can only use 'metal' units with spins
 
 This feature is not yet supported.
 
diff --git a/src/SPIN/pair_spin_dipole_long_qsymp.cpp b/src/SPIN/pair_spin_dipole_long_qsymp.cpp
deleted file mode 100644
index b77c3cb80a..0000000000
--- a/src/SPIN/pair_spin_dipole_long_qsymp.cpp
+++ /dev/null
@@ -1,606 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ------------------------------------------------------------------------
-   Contributing authors: Julien Tranchida (SNL)
-                         Stan Moore (SNL)
-------------------------------------------------------------------------- */
-
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-
-#include "pair_spin_dipole_long_qsymp.h"
-#include "atom.h"
-#include "comm.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "fix_nve_spin.h"
-#include "force.h"
-#include "kspace.h"
-#include "math_const.h"
-#include "memory.h"
-#include "modify.h"
-#include "error.h"
-#include "update.h"
-
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-#define EWALD_F   1.12837917
-#define EWALD_P   0.3275911
-#define A1        0.254829592
-#define A2       -0.284496736
-#define A3        1.421413741
-#define A4       -1.453152027
-#define A5        1.061405429
-
-/* ---------------------------------------------------------------------- */
-
-PairSpinDipoleLongQsymp::PairSpinDipoleLongQsymp(LAMMPS *lmp) : PairSpin(lmp),
-lockfixnvespin(NULL)
-{
-  single_enable = 0;
-  ewaldflag = pppmflag = spinflag = 1;
-  respa_enable = 0;
-  no_virial_fdotr_compute = 1;
-  lattice_flag = 0;
-
-  hbar = force->hplanck/MY_2PI;			// eV/(rad.THz)
-  //mub = 5.78901e-5;                		// in eV/T
-  //mu_0 = 1.2566370614e-6;			// in T.m/A
-  mub = 9.274e-4;                               // in A.Ang^2
-  mu_0 = 785.15;                                // in eV/Ang/A^2
-  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);     // in eV.Ang^3
-  //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
-  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
-  mub2mu0hbinv = mub2mu0 / hbar;		// in rad.THz
-
-}
-
-/* ----------------------------------------------------------------------
-   free all arrays
-------------------------------------------------------------------------- */
-
-PairSpinDipoleLongQsymp::~PairSpinDipoleLongQsymp()
-{
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cut_spin_long);
-    memory->destroy(cutsq);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairSpinDipoleLongQsymp::settings(int narg, char **arg)
-{
-  if (narg < 1 || narg > 2)
-    error->all(FLERR,"Incorrect args in pair_style command");
-
-  if (strcmp(update->unit_style,"metal") != 0)
-    error->all(FLERR,"Spin simulations require metal unit style");
-
-  cut_spin_long_global = force->numeric(FLERR,arg[0]);
-  
-  // reset cutoffs that have been explicitly set
-  
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++) {
-      for (j = i+1; j <= atom->ntypes; j++) {
-        if (setflag[i][j]) {
-          cut_spin_long[i][j] = cut_spin_long_global;
-        }
-      }
-    }
-  }
-
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairSpinDipoleLongQsymp::coeff(int narg, char **arg)
-{
-  if (!allocated) allocate();
-  
-  // check if args correct
-
-  if (strcmp(arg[2],"long") != 0)
-    error->all(FLERR,"Incorrect args in pair_style command");
-  if (narg < 1 || narg > 4)
-    error->all(FLERR,"Incorrect args in pair_style command");
-  
-  int ilo,ihi,jlo,jhi;
-  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
-
-  double spin_long_cut_one = force->numeric(FLERR,arg[3]);
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      setflag[i][j] = 1;
-      cut_spin_long[i][j] = spin_long_cut_one;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairSpinDipoleLongQsymp::init_style()
-{
-  if (!atom->sp_flag)
-    error->all(FLERR,"Pair spin requires atom/spin style");
-  
-  // need a full neighbor list
-
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->half = 0;
-  neighbor->requests[irequest]->full = 1;
-  
-  // checking if nve/spin is a listed fix
-
-  int ifix = 0;
-  while (ifix < modify->nfix) {
-    if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
-    ifix++;
-  }
-  if (ifix == modify->nfix)
-    error->all(FLERR,"pair/spin style requires nve/spin");
-
-  // get the lattice_flag from nve/spin
-
-  for (int i = 0; i < modify->nfix; i++) {
-    if (strcmp(modify->fix[i]->style,"nve/spin") == 0) {
-      lockfixnvespin = (FixNVESpin *) modify->fix[i];
-      lattice_flag = lockfixnvespin->lattice_flag;
-    }
-  }
-
-  // insure use of KSpace long-range solver, set g_ewald
-
-  if (force->kspace == NULL)
-    error->all(FLERR,"Pair style requires a KSpace style");
-
-  g_ewald = force->kspace->g_ewald;
-
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairSpinDipoleLongQsymp::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
-  
-  cut_spin_long[j][i] = cut_spin_long[i][j];
-  
-  return cut_spin_long_global;
-}
-
-/* ----------------------------------------------------------------------
-   extract the larger cutoff if "cut" or "cut_coul"
-------------------------------------------------------------------------- */
-
-void *PairSpinDipoleLongQsymp::extract(const char *str, int &dim)
-{
-  if (strcmp(str,"cut") == 0) {
-    dim = 0;
-    return (void *) &cut_spin_long_global;
-  } else if (strcmp(str,"cut_coul") == 0) {
-    dim = 0;
-    return (void *) &cut_spin_long_global;
-  } else if (strcmp(str,"ewald_order") == 0) {
-    ewald_order = 0;
-    ewald_order |= 1<<1;
-    ewald_order |= 1<<3;
-    dim = 0;
-    return (void *) &ewald_order;
-  } else if (strcmp(str,"ewald_mix") == 0) {
-    dim = 0;
-    return (void *) &mix_flag;
-  }
-  return NULL;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairSpinDipoleLongQsymp::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;  
-  double r,rinv,r2inv,rsq;
-  double grij,expm2,t,erfc,erf;
-  double sjdotr,gigj;
-  double bij[4];
-  double cij[4];
-  double evdwl,ecoul;
-  double xi[3],rij[3];
-  double spi[4],spj[4],fi[3],fmi[3];
-  double fmx_erf_s,fmy_erf_s,fmz_erf_s;
-  double local_cut2;
-  double pre1,pre2,pre3;
-  int *ilist,*jlist,*numneigh,**firstneigh;  
-
-  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double **fm = atom->fm;
-  double **fm_long = atom->fm_long;
-  double **sp = atom->sp;	
-  int *type = atom->type;  
-  int nlocal = atom->nlocal;  
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  pre1 = 2.0 * g_ewald / MY_PIS;
-  pre2 = 4.0 * pow(g_ewald,3.0) / MY_PIS;
-  pre3 = 8.0 * pow(g_ewald,5.0) / MY_PIS;
-
-  // computation of the exchange interaction
-  // loop over atoms and their neighbors
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xi[0] = x[i][0];
-    xi[1] = x[i][1];
-    xi[2] = x[i][2];
-    jlist = firstneigh[i];
-    jnum = numneigh[i]; 
-    spi[0] = sp[i][0]; 
-    spi[1] = sp[i][1]; 
-    spi[2] = sp[i][2];
-    spi[3] = sp[i][3];
-    itype = type[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-      jtype = type[j];
-
-      spj[0] = sp[j][0]; 
-      spj[1] = sp[j][1]; 
-      spj[2] = sp[j][2]; 
-      spj[3] = sp[j][3]; 
-
-      evdwl = 0.0;
-
-      fi[0] = fi[1] = fi[2] = 0.0;
-      fmi[0] = fmi[1] = fmi[2] = 0.0;
-      fmx_erf_s = fmy_erf_s = fmz_erf_s = 0.0;
-      bij[0] = bij[1] = bij[2] = bij[3] = 0.0;
-      cij[0] = cij[1] = cij[2] = cij[3] = 0.0;
-     
-      rij[0] = x[j][0] - xi[0];
-      rij[1] = x[j][1] - xi[1];
-      rij[2] = x[j][2] - xi[2];
-      rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
-
-      local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
-
-      if (rsq < local_cut2) {
-        r2inv = 1.0/rsq;
-        rinv = sqrt(r2inv);
-
-        r = sqrt(rsq);
-        grij = g_ewald * r;
-        expm2 = exp(-grij*grij);
-        t = 1.0 / (1.0 + EWALD_P*grij);
-        erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-        erf = 1.0 - t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-
-	// evaluating erfc for mech. force and energy calc.
-
-        bij[0] = erfc * rinv;
-        bij[1] = (bij[0] + pre1*expm2) * r2inv;
-        bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
-        bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
-	
-	compute_long(i,j,rij,bij,fmi,spi,spj);
-	compute_long_mech(i,j,rij,bij,fmi,spi,spj);
-
-	// evaluating erf comp. for fm_kspace correction
-        
-	cij[0] = erf * rinv;
-        cij[1] = (bij[0] + pre1*expm2) * r2inv;
-        cij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
-        //cij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
-
-        gigj = spi[3] * spj[3];
-        sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
-
-        // evaluating short-range correction to the kspace part on [0,rc]
-
-        fmx_erf_s += gigj * (cij[2] * sjdotr * rij[0] - cij[1] * spj[0]);
-        fmy_erf_s += gigj * (cij[2] * sjdotr * rij[1] - cij[1] * spj[1]);
-        fmz_erf_s += gigj * (cij[2] * sjdotr * rij[2] - cij[1] * spj[2]);
-      
-      }
-
-      // force accumulation
-
-      f[i][0] += fi[0] * mub2mu0; 
-      f[i][1] += fi[1] * mub2mu0;  	  
-      f[i][2] += fi[2] * mub2mu0;
-      fm[i][0] += fmi[0] * mub2mu0hbinv;
-      fm[i][1] += fmi[1] * mub2mu0hbinv;
-      fm[i][2] += fmi[2] * mub2mu0hbinv;
-
-      // correction of the fm_kspace
-
-      fm_long[i][0] -= (mub2mu0hbinv * fmx_erf_s);
-      fm_long[i][1] -= (mub2mu0hbinv * fmy_erf_s);
-      fm_long[i][2] -= (mub2mu0hbinv * fmz_erf_s);
-
-      if (newton_pair || j < nlocal) {
-	f[j][0] -= fi[0];	 
-        f[j][1] -= fi[1];	  	  
-        f[j][2] -= fi[2];
-      }
-
-      if (eflag) {
-	if (rsq <= local_cut2) {
-	  evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] + 
-	    spi[2]*fmi[2];
-	  evdwl *= hbar;
-	}
-      } else evdwl = 0.0;
-
-
-      if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
-	  evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
-
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   update the pair interaction fmi acting on the spin ii
-   adding 1/r (for r in [0,rc]) contribution to the pair
-   removing erf(r)/r (for r in [0,rc]) from the kspace force
-------------------------------------------------------------------------- */
-
-void PairSpinDipoleLongQsymp::compute_single_pair(int ii, double fmi[3])
-{
-  int i,j,jj,jnum,itype,jtype;  
-  double rinv,r2inv,r3inv,rsq;
-  double sjdotr,sjdotrr3inv;
-  double b1,b2,gigj;
-  double bij[4],xi[3],rij[3];
-  double spi[4],spj[4];
-  double local_cut2;
-  int *ilist,*jlist,*numneigh,**firstneigh;  
-  double fmx_s,fmy_s,fmz_s;
-
-  double **x = atom->x;
-  double **sp = atom->sp;	
-  double **fm_long = atom->fm_long;
-  int *type = atom->type;  
-
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // computation of the exchange interaction
-  // loop over neighbors of atom i
-    
-  i = ilist[ii];
-  xi[0] = x[i][0];
-  xi[1] = x[i][1];
-  xi[2] = x[i][2];
-  spi[3] = sp[i][3];
-  jlist = firstneigh[i];
-  jnum = numneigh[i]; 
-  itype = type[i];
-  
-  fmx_s = fmy_s = fmz_s = 0.0;
-
-  for (jj = 0; jj < jnum; jj++) {
-    j = jlist[jj];
-    j &= NEIGHMASK;
-    jtype = type[j];
-
-    spj[0] = sp[j][0]; 
-    spj[1] = sp[j][1]; 
-    spj[2] = sp[j][2]; 
-    spj[3] = sp[j][3]; 
-
-    rij[0] = x[j][0] - xi[0];
-    rij[1] = x[j][1] - xi[1];
-    rij[2] = x[j][2] - xi[2];
-    rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
-
-    local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype];
-
-    // evaluating full dipolar interaction on [0,rc]
-
-    if (rsq < local_cut2) {
-      r2inv = 1.0/rsq;
-      rinv = sqrt(r2inv);
-      r3inv = r2inv*rinv;
-    
-      gigj = spi[3] * spj[3];
-      sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
-      sjdotrr3inv = 3.0 * sjdotr * r3inv;
-      
-      fmx_s += mub2mu0hbinv * gigj * (sjdotrr3inv * rij[0] - sp[i][0]/r3inv); 
-      fmy_s += mub2mu0hbinv * gigj * (sjdotrr3inv * rij[1] - sp[i][1]/r3inv); 
-      fmz_s += mub2mu0hbinv * gigj * (sjdotrr3inv * rij[2] - sp[i][2]/r3inv);
-    }
-  }
-
-  // adding truncated kspace force and short-range full force
-  
-  fmi[0] += (fmx_s + fm_long[i][0]);
-  fmi[1] += (fmy_s + fm_long[i][1]);
-  fmi[2] += (fmz_s + fm_long[i][2]);
-}
-
-/* ----------------------------------------------------------------------
-   compute dipolar interaction between spins i and j
-------------------------------------------------------------------------- */
-
-void PairSpinDipoleLongQsymp::compute_long(int i, int j, double rij[3], 
-    double bij[4], double fmi[3], double spi[4], double spj[4])
-{
-  double sjdotr;
-  double b1,b2,gigj;
-
-  gigj = spi[3] * spj[3];
-  sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
-
-  b1 = bij[1];
-  b2 = bij[2];
-
-  fmi[0] += mub2mu0hbinv * gigj * (b2 * sjdotr *rij[0] - b1 * spj[0]);
-  fmi[1] += mub2mu0hbinv * gigj * (b2 * sjdotr *rij[1] - b1 * spj[1]);
-  fmi[2] += mub2mu0hbinv * gigj * (b2 * sjdotr *rij[2] - b1 * spj[2]);
-}
-
-/* ----------------------------------------------------------------------
-   compute the mechanical force due to the dipolar interaction between 
-   atom i and atom j
-------------------------------------------------------------------------- */
-
-void PairSpinDipoleLongQsymp::compute_long_mech(int i, int j, double rij[3],
-    double bij[4], double fi[3], double spi[3], double spj[3])
-{
-  double sdots,sidotr,sjdotr,b2,b3;
-  double g1,g2,g1b2_g2b3,gigj;
-
-  gigj = spi[3] * spj[3];
-  sdots = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2];
-  sidotr = spi[0]*rij[0] + spi[1]*rij[1] + spi[2]*rij[2];
-  sjdotr = spj[0]*rij[0] + spj[1]*rij[1] + spj[2]*rij[2];
-
-  b2 = bij[2];
-  b3 = bij[3];
-  g1 = sdots;
-  g2 = -sidotr*sjdotr;
-  g1b2_g2b3 = g1*b2 + g2*b3;
-
-  fi[0] += gigj * (rij[0] * g1b2_g2b3 + 
-      b2 * (sjdotr*spi[0] + sidotr*spj[0]));
-  fi[1] += gigj * (rij[1] * g1b2_g2b3 + 
-      b2 * (sjdotr*spi[1] + sidotr*spj[1]));
-  fi[2] += gigj * (rij[2] * g1b2_g2b3 + 
-      b2 * (sjdotr*spi[2] + sidotr*spj[2]));
-}
-
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairSpinDipoleLongQsymp::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cut_spin_long,n+1,n+1,"pair/spin/long:cut_spin_long");
-  memory->create(cutsq,n+1,n+1,"pair/spin/long:cutsq");
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairSpinDipoleLongQsymp::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-
-  int i,j;
-  for (i = 1; i <= atom->ntypes; i++) {
-    for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
-      if (setflag[i][j]) {
-	fwrite(&cut_spin_long[i][j],sizeof(int),1,fp);
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairSpinDipoleLongQsymp::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-
-  allocate();
-
-  int i,j;
-  int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++) {
-    for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
-      if (setflag[i][j]) {
-	if (me == 0) {
-	  fread(&cut_spin_long[i][j],sizeof(int),1,fp);
-	}
-	MPI_Bcast(&cut_spin_long[i][j],1,MPI_INT,0,world);
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairSpinDipoleLongQsymp::write_restart_settings(FILE *fp)
-{
-  fwrite(&cut_spin_long_global,sizeof(double),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairSpinDipoleLongQsymp::read_restart_settings(FILE *fp)
-{
-  if (comm->me == 0) {
-    fread(&cut_spin_long_global,sizeof(double),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
-  }
-  MPI_Bcast(&cut_spin_long_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
-}
diff --git a/src/SPIN/pair_spin_dipole_long_qsymp.h b/src/SPIN/pair_spin_dipole_long_qsymp.h
deleted file mode 100644
index fb5915daa2..0000000000
--- a/src/SPIN/pair_spin_dipole_long_qsymp.h
+++ /dev/null
@@ -1,100 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(spin/dipole/long/qsymp,PairSpinDipoleLongQsymp)
-
-#else
-
-#ifndef LMP_PAIR_SPIN_DIPOLE_LONG_QSYMP_H
-#define LMP_PAIR_SPIN_DIPOLE_LONG_QSYMP_H
-
-#include "pair_spin.h"
-
-namespace LAMMPS_NS {
-
-class PairSpinDipoleLongQsymp : public PairSpin {
- public:
-  double cut_coul;
-  double **sigma;
-
-  PairSpinDipoleLongQsymp(class LAMMPS *);
-  virtual  ~PairSpinDipoleLongQsymp();
-  void settings(int, char **);
-  void coeff(int, char **);
-  double init_one(int, int);
-  void init_style();
-  void *extract(const char *, int &); 
-  
-  void compute(int, int);
-  void compute_single_pair(int, double *);
-
-  void compute_long(int, int, double *, double *, double *, 
-      double *, double *);
-  void compute_long_mech(int, int, double *, double *, double *, 
-      double *, double *);
-
-  void write_restart(FILE *);
-  void read_restart(FILE *);
-  void write_restart_settings(FILE *);
-  void read_restart_settings(FILE *);
-  
-  double cut_spin_long_global;	// global long cutoff distance 
-
- protected:
-  double hbar;	 		// reduced Planck's constant
-  double mub;			// Bohr's magneton
-  double mu_0;			// vacuum permeability
-  double mub2mu0;		// prefactor for mech force
-  double mub2mu0hbinv;		// prefactor for mag force
-
-  double **cut_spin_long;	// cutoff distance long
-
-  double g_ewald;
-  int ewald_order;
-
-  int lattice_flag;			// flag for mech force computation
-  class FixNVESpin *lockfixnvespin;	// ptr for setups
-
-  void allocate();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Incorrect args in pair_style command
-
-Self-explanatory.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-E: Pair dipole/long requires atom attributes q, mu, torque
-
-The atom style defined does not have these attributes.
-
-E: Cannot (yet) use 'electron' units with dipoles
-
-This feature is not yet supported.
-
-E: Pair style requires a KSpace style
-
-No kspace style is defined.
-
-*/
diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp
index aa9e94be16..93b6d9501e 100644
--- a/src/SPIN/pair_spin_exchange.cpp
+++ b/src/SPIN/pair_spin_exchange.cpp
@@ -75,7 +75,7 @@ PairSpinExchange::~PairSpinExchange()
 
 void PairSpinExchange::settings(int narg, char **arg)
 {
-  if (narg < 1 || narg > 2)
+  if (narg < 1 || narg > 7) 
     error->all(FLERR,"Incorrect number of args in pair_style pair/spin command");
 
   if (strcmp(update->unit_style,"metal") != 0)

From 601746b565a447508c91d24eb4ef2ad9488b9f32 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 May 2019 13:09:25 -0400
Subject: [PATCH 087/760] restore lost changes to fix gpu from upstream

---
 src/GPU/fix_gpu.cpp | 16 ++++++----------
 1 file changed, 6 insertions(+), 10 deletions(-)

diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 7be87939fe..f0558e6a02 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -30,6 +30,7 @@
 #include "neighbor.h"
 #include "citeme.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -231,21 +232,16 @@ void FixGPU::init()
 
   // make sure fdotr virial is not accumulated multiple times
 
-  if (force->pair_match("hybrid",1) != NULL) {
+  if (force->pair_match("^hybrid",0) != NULL) {
     PairHybrid *hybrid = (PairHybrid *) force->pair;
     for (int i = 0; i < hybrid->nstyles; i++)
-      if (strstr(hybrid->keywords[i],"/gpu")==NULL)
-        force->pair->no_virial_fdotr_compute = 1;
-  } else if (force->pair_match("hybrid/overlay",1) != NULL) {
-    PairHybridOverlay *hybrid = (PairHybridOverlay *) force->pair;
-    for (int i = 0; i < hybrid->nstyles; i++)
-      if (strstr(hybrid->keywords[i],"/gpu")==NULL)
+      if (!utils::strmatch(hybrid->keywords[i],"/gpu$"))
         force->pair->no_virial_fdotr_compute = 1;
   }
 
   // rRESPA support
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     _nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
@@ -276,7 +272,7 @@ void FixGPU::min_setup(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixGPU::post_force(int vflag)
+void FixGPU::post_force(int /* vflag */)
 {
   if (!force->pair) return;
 
@@ -308,7 +304,7 @@ void FixGPU::min_post_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixGPU::post_force_respa(int vflag, int ilevel, int iloop)
+void FixGPU::post_force_respa(int vflag, int /* ilevel */, int /* iloop */)
 {
   post_force(vflag);
 }

From dc8b43a95fe04a5077bb513399422000b9255b9e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 May 2019 15:16:10 -0400
Subject: [PATCH 088/760] update docs and sources and for changes in this
 branch

---
 doc/src/Errors_messages.txt |  8 --------
 doc/src/Speed_compare.txt   |  2 +-
 doc/src/package.txt         | 10 ++++------
 src/GPU/README              |  5 ++---
 src/GPU/fix_gpu.h           |  8 --------
 5 files changed, 7 insertions(+), 26 deletions(-)

diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index fb5003e602..59371fcb05 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -2146,10 +2146,6 @@ Self-explanatory. :dd
 
 This is a current restriction in LAMMPS. :dd
 
-{Cannot use pair hybrid with GPU neighbor list builds} :dt
-
-Neighbor list builds must be done on the CPU for this pair style. :dd
-
 {Cannot use pair tail corrections with 2d simulations} :dt
 
 The correction factors are only currently defined for 3d systems. :dd
@@ -5467,10 +5463,6 @@ Self-explanatory. :dd
 For this pair style, you cannot run part of the force calculation on
 the host.  See the package command. :dd
 
-{GPU split param must be positive for hybrid pair styles} :dt
-
-See the package gpu command. :dd
-
 {GPUs are requested but Kokkos has not been compiled for CUDA} :dt
 
 Re-compile Kokkos with CUDA support to use GPUs. :dd
diff --git a/doc/src/Speed_compare.txt b/doc/src/Speed_compare.txt
index c93407515e..c95af3cb22 100644
--- a/doc/src/Speed_compare.txt
+++ b/doc/src/Speed_compare.txt
@@ -104,7 +104,7 @@ code (with a performance penalty due to having data transfers between
 host and GPU). :ulb,l
 
 The GPU package requires neighbor lists to be built on the CPU when using
-exclusion lists, hybrid pair styles, or a triclinic simulation box. :l
+exclusion lists, or a triclinic simulation box. :l
 
 The GPU package can be compiled for CUDA or OpenCL and thus supports
 both, Nvidia and AMD GPUs well. On Nvidia hardware, using CUDA is typically
diff --git a/doc/src/package.txt b/doc/src/package.txt
index c226d7942f..c3475266df 100644
--- a/doc/src/package.txt
+++ b/doc/src/package.txt
@@ -173,12 +173,10 @@ computation will be built.  If {neigh} is {yes}, which is the default,
 neighbor list building is performed on the GPU.  If {neigh} is {no},
 neighbor list building is performed on the CPU.  GPU neighbor list
 building currently cannot be used with a triclinic box.  GPU neighbor
-list calculation currently cannot be used with
-"hybrid"_pair_hybrid.html pair styles.  GPU neighbor lists are not
-compatible with commands that are not GPU-enabled.  When a non-GPU
-enabled command requires a neighbor list, it will also be built on the
-CPU.  In these cases, it will typically be more efficient to only use
-CPU neighbor list builds.
+lists are not compatible with commands that are not GPU-enabled.  When
+a non-GPU enabled command requires a neighbor list, it will also be
+built on the CPU.  In these cases, it will typically be more efficient
+to only use CPU neighbor list builds.
 
 The {newton} keyword sets the Newton flags for pairwise (not bonded)
 interactions to {off} or {on}, the same as the "newton"_newton.html
diff --git a/src/GPU/README b/src/GPU/README
index 792fc1a8b9..bba532beaf 100644
--- a/src/GPU/README
+++ b/src/GPU/README
@@ -1,9 +1,8 @@
 This package implements GPU optimizations of various LAMMPS styles.
 
-Section 5.3.1 on the manual gives details of what hardware and Cuda
+Section 3.7 of the manual gives details of what hardware and Cuda
 software is required on your system, and full details on how to build
-and use this package.  See the KOKKOS package, which also has
-GPU-enabled styles.
+and use this package.  The KOKKOS package also has GPU-enabled styles.
 
 This package uses an external library provided in lib/gpu which must
 be compiled before making LAMMPS.  See the lib/gpu/README file and the
diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h
index c190a91061..ba0b4c83cb 100644
--- a/src/GPU/fix_gpu.h
+++ b/src/GPU/fix_gpu.h
@@ -65,14 +65,6 @@ E: GPU package does not (yet) work with atom_style template
 
 Self-explanatory.
 
-E: Cannot use pair hybrid with GPU neighbor list builds
-
-Neighbor list builds must be done on the CPU for this pair style.
-
-E: GPU split param must be positive for hybrid pair styles
-
-See the package gpu command.
-
 E: Cannot use package gpu neigh yes with triclinic box
 
 This is a current restriction in LAMMPS.

From 32379d2d840a7b5421823ba1f01aed68028d5c6b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 May 2019 21:07:15 -0400
Subject: [PATCH 089/760] add JSON tokenizer to utils library

---
 src/utils.cpp | 376 +++++++++++++++++++++++++++++++++++++++++++++++++-
 src/utils.h   |   2 +
 2 files changed, 376 insertions(+), 2 deletions(-)

diff --git a/src/utils.cpp b/src/utils.cpp
index c3c173a73f..77ff8ef749 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -12,6 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
+#include <cstdio>
+#include <cstddef>
 #include "utils.h"
 #include "error.h"
 
@@ -46,9 +48,68 @@
 
 extern "C"
 {
-  /** Match text against a (simplified) regular expression
-   * (regexp will be compiled automatically). */
+/** Match text against a (simplified) regular expression
+ * (regexp will be compiled automatically). */
   static int  re_match(const char *text, const char *pattern);
+
+/**
+ * JSON type identifier. Basic types are:
+ * 	o Object
+ * 	o Array
+ * 	o String
+ * 	o Other primitive: number, boolean (true/false) or null
+ */
+  typedef enum {
+	JSMN_UNDEFINED = 0,
+	JSMN_OBJECT = 1,
+	JSMN_ARRAY = 2,
+	JSMN_STRING = 3,
+	JSMN_PRIMITIVE = 4
+  } jsmntype_t;
+
+  enum jsmnerr {
+	/* Not enough tokens were provided */
+	JSMN_ERROR_NOMEM = -1,
+	/* Invalid character inside JSON string */
+	JSMN_ERROR_INVAL = -2,
+	/* The string is not a full JSON packet, more bytes expected */
+	JSMN_ERROR_PART = -3
+  };
+
+/**
+ * JSON token description.
+ * type		type (object, array, string etc.)
+ * start	start position in JSON data string
+ * end		end position in JSON data string
+ */
+  typedef struct {
+	jsmntype_t type;
+	int start;
+	int end;
+	int size;
+  } jsmntok_t;
+
+/**
+ * JSON parser. Contains an array of token blocks available. Also stores
+ * the string being parsed now and current position in that string
+ */
+  typedef struct {
+	unsigned int pos; /* offset in the JSON string */
+	unsigned int toknext; /* next token to allocate */
+	int toksuper; /* superior token node, e.g parent object or array */
+  } jsmn_parser;
+
+/**
+ * Create JSON parser over an array of tokens
+ */
+  static void jsmn_init(jsmn_parser *parser);
+
+/**
+ * Run JSON parser. It parses a JSON data string into and array of tokens, each describing
+ * a single JSON object.
+ */
+  static int jsmn_parse(jsmn_parser *parser, const char *js, size_t len,
+                        jsmntok_t *tokens, unsigned int num_tokens);
 }
 
 using namespace LAMMPS_NS;
@@ -121,6 +182,72 @@ void utils::sfgets(const char *srcname, int srcline, char *s, int size,
   return;
 }
 
+
+
+int utils::kim_simulator_json_parse(int argc, char **argv)
+{
+    FILE *fp;
+    jsmn_parser p;
+    jsmntok_t *tok;
+    char *buf;
+    size_t nbytes;
+
+    if (argc != 2) {
+        printf("usage: %s <json-file>\n",argv[0]);
+        return 1;
+    }
+
+    // open JSON file
+
+    fp = fopen(argv[1],"rb");
+    if (!fp) {
+        perror("Error opening JSON file");
+        return 2;
+    }
+
+    // determine file size and allocate suitable buffer
+
+    fseek(fp,0,SEEK_END);
+    long int flen = ftell(fp);
+    rewind(fp);
+    buf = new char[flen];
+    nbytes = fread(buf,1,flen,fp);
+    fclose(fp);
+
+    // parse once to count number of tokens
+
+    jsmn_init(&p);
+    int ntok = jsmn_parse(&p,buf,nbytes,NULL,1);
+    if (ntok < 0) {
+        printf("failed to parse JSON: %d\n",ntok);
+        return 3;
+    }
+
+    // allocate token storage and parse again
+
+    jsmn_init(&p);
+    tok = new jsmntok_t[ntok];
+    int retval = jsmn_parse(&p,buf,nbytes,tok,ntok);
+    if ((retval < 1) || (tok[0].type != JSMN_OBJECT)) {
+        printf("failed to parse JSON: no root object\n");
+        return 4;
+    }
+
+    for (int i=1; i < retval; ++i) {
+        printf("key: %.*s\n",tok[i].end-tok[i].start,buf+tok[i].start);
+        if (tok[i+1].type == JSMN_ARRAY) {
+            printf("value is array of size %d\n",tok[i+1].size);
+            i += tok[i+1].size + 1;
+        } else {
+            ++i;
+        }
+    }
+    
+    delete [] buf;
+    delete [] tok;
+    return 0;
+}
+
 /* ------------------------------------------------------------------ */
 
 extern "C" {
@@ -437,4 +564,249 @@ extern "C" {
 
     return 0;
   }
+
+  
+/**
+ * Allocates a fresh unused token from the token pool.
+ */
+  static jsmntok_t *jsmn_alloc_token(jsmn_parser *parser,
+                                     jsmntok_t *tokens, size_t num_tokens) {
+	jsmntok_t *tok;
+	if (parser->toknext >= num_tokens) {
+      return NULL;
+	}
+	tok = &tokens[parser->toknext++];
+	tok->start = tok->end = -1;
+	tok->size = 0;
+	return tok;
+  }
+
+/**
+ * Fills token type and boundaries.
+ */
+  static void jsmn_fill_token(jsmntok_t *token, jsmntype_t type,
+                              int start, int end) {
+	token->type = type;
+	token->start = start;
+	token->end = end;
+	token->size = 0;
+  }
+
+/**
+ * Fills next available token with JSON primitive.
+ */
+  static int jsmn_parse_primitive(jsmn_parser *parser, const char *js,
+                                  size_t len, jsmntok_t *tokens, size_t num_tokens) {
+	jsmntok_t *token;
+	int start;
+
+	start = parser->pos;
+
+	for (; parser->pos < len && js[parser->pos] != '\0'; parser->pos++) {
+      switch (js[parser->pos]) {
+      case '\t' : case '\r' : case '\n' : case ' ' :
+      case ','  : case ']'  : case '}' :
+        goto found;
+      }
+      if (js[parser->pos] < 32 || js[parser->pos] >= 127) {
+        parser->pos = start;
+        return JSMN_ERROR_INVAL;
+      }
+	}
+
+    found:
+	if (tokens == NULL) {
+      parser->pos--;
+      return 0;
+	}
+	token = jsmn_alloc_token(parser, tokens, num_tokens);
+	if (token == NULL) {
+      parser->pos = start;
+      return JSMN_ERROR_NOMEM;
+	}
+	jsmn_fill_token(token, JSMN_PRIMITIVE, start, parser->pos);
+	parser->pos--;
+	return 0;
+  }
+
+/**
+ * Fills next token with JSON string.
+ */
+  static int jsmn_parse_string(jsmn_parser *parser, const char *js,
+                               size_t len, jsmntok_t *tokens, size_t num_tokens) {
+	jsmntok_t *token;
+
+	int start = parser->pos;
+
+	parser->pos++;
+
+	/* Skip starting quote */
+	for (; parser->pos < len && js[parser->pos] != '\0'; parser->pos++) {
+      char c = js[parser->pos];
+
+      /* Quote: end of string */
+      if (c == '\"') {
+        if (tokens == NULL) {
+          return 0;
+        }
+        token = jsmn_alloc_token(parser, tokens, num_tokens);
+        if (token == NULL) {
+          parser->pos = start;
+          return JSMN_ERROR_NOMEM;
+        }
+        jsmn_fill_token(token, JSMN_STRING, start+1, parser->pos);
+        return 0;
+      }
+
+      /* Backslash: Quoted symbol expected */
+      if (c == '\\' && parser->pos + 1 < len) {
+        int i;
+        parser->pos++;
+        switch (js[parser->pos]) {
+          /* Allowed escaped symbols */
+        case '\"': case '/' : case '\\' : case 'b' :
+        case 'f' : case 'r' : case 'n'  : case 't' :
+          break;
+          /* Allows escaped symbol \uXXXX */
+        case 'u':
+          parser->pos++;
+          for(i = 0; i < 4 && parser->pos < len && js[parser->pos] != '\0'; i++) {
+            /* If it isn't a hex character we have an error */
+            if(!((js[parser->pos] >= 48 && js[parser->pos] <= 57) || /* 0-9 */
+                 (js[parser->pos] >= 65 && js[parser->pos] <= 70) || /* A-F */
+                 (js[parser->pos] >= 97 && js[parser->pos] <= 102))) { /* a-f */
+              parser->pos = start;
+              return JSMN_ERROR_INVAL;
+            }
+            parser->pos++;
+          }
+          parser->pos--;
+          break;
+          /* Unexpected symbol */
+        default:
+          parser->pos = start;
+          return JSMN_ERROR_INVAL;
+        }
+      }
+	}
+	parser->pos = start;
+	return JSMN_ERROR_PART;
+  }
+
+/**
+ * Parse JSON string and fill tokens.
+ */
+  int jsmn_parse(jsmn_parser *parser, const char *js, size_t len,
+                 jsmntok_t *tokens, unsigned int num_tokens) {
+	int r;
+	int i;
+	jsmntok_t *token;
+	int count = parser->toknext;
+
+	for (; parser->pos < len && js[parser->pos] != '\0'; parser->pos++) {
+      char c;
+      jsmntype_t type;
+
+      c = js[parser->pos];
+      switch (c) {
+      case '{': case '[':
+        count++;
+        if (tokens == NULL) {
+          break;
+        }
+        token = jsmn_alloc_token(parser, tokens, num_tokens);
+        if (token == NULL)
+          return JSMN_ERROR_NOMEM;
+        if (parser->toksuper != -1) {
+          tokens[parser->toksuper].size++;
+        }
+        token->type = (c == '{' ? JSMN_OBJECT : JSMN_ARRAY);
+        token->start = parser->pos;
+        parser->toksuper = parser->toknext - 1;
+        break;
+      case '}': case ']':
+        if (tokens == NULL)
+          break;
+        type = (c == '}' ? JSMN_OBJECT : JSMN_ARRAY);
+        for (i = parser->toknext - 1; i >= 0; i--) {
+          token = &tokens[i];
+          if (token->start != -1 && token->end == -1) {
+            if (token->type != type) {
+              return JSMN_ERROR_INVAL;
+            }
+            parser->toksuper = -1;
+            token->end = parser->pos + 1;
+            break;
+          }
+        }
+        /* Error if unmatched closing bracket */
+        if (i == -1) return JSMN_ERROR_INVAL;
+        for (; i >= 0; i--) {
+          token = &tokens[i];
+          if (token->start != -1 && token->end == -1) {
+            parser->toksuper = i;
+            break;
+          }
+        }
+        break;
+      case '\"':
+        r = jsmn_parse_string(parser, js, len, tokens, num_tokens);
+        if (r < 0) return r;
+        count++;
+        if (parser->toksuper != -1 && tokens != NULL)
+          tokens[parser->toksuper].size++;
+        break;
+      case '\t' : case '\r' : case '\n' : case ' ':
+        break;
+      case ':':
+        parser->toksuper = parser->toknext - 1;
+        break;
+      case ',':
+        if (tokens != NULL && parser->toksuper != -1 &&
+            tokens[parser->toksuper].type != JSMN_ARRAY &&
+            tokens[parser->toksuper].type != JSMN_OBJECT) {
+          for (i = parser->toknext - 1; i >= 0; i--) {
+            if (tokens[i].type == JSMN_ARRAY || tokens[i].type == JSMN_OBJECT) {
+              if (tokens[i].start != -1 && tokens[i].end == -1) {
+                parser->toksuper = i;
+                break;
+              }
+            }
+          }
+        }
+        break;
+        /* In non-strict mode every unquoted value is a primitive */
+      default:
+        r = jsmn_parse_primitive(parser, js, len, tokens, num_tokens);
+        if (r < 0) return r;
+        count++;
+        if (parser->toksuper != -1 && tokens != NULL)
+          tokens[parser->toksuper].size++;
+        break;
+
+      }
+	}
+
+	if (tokens != NULL) {
+      for (i = parser->toknext - 1; i >= 0; i--) {
+        /* Unmatched opened object or array */
+        if (tokens[i].start != -1 && tokens[i].end == -1) {
+          return JSMN_ERROR_PART;
+        }
+      }
+	}
+
+	return count;
+  }
+
+/**
+ * Creates a new parser based over a given  buffer with an array of tokens
+ * available.
+ */
+  void jsmn_init(jsmn_parser *parser) {
+	parser->pos = 0;
+	parser->toknext = 0;
+	parser->toksuper = -1;
+  }
 }
+
diff --git a/src/utils.h b/src/utils.h
index 2596fcd774..e908dcae81 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -66,6 +66,8 @@ namespace LAMMPS_NS {
      */
     void sfgets(const char *srcname, int srcline, char *s, int size,
                 FILE *fp, const char *filename, Error *error);
+
+    int kim_simulator_json_parse(int argc, char **argv);
   }
 }
 

From b779bf524afaf41e95ad4f9fb4fe7c622022825e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 19 May 2019 10:09:25 -0400
Subject: [PATCH 090/760] use KIM-API calls to query simulator model info

---
 src/KIM/pair_kim.cpp | 45 ++++++++++++++++++++++++++++++++++++++++++--
 1 file changed, 43 insertions(+), 2 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index d75d960355..fff84a1821 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -13,6 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing authors: Ryan S. Elliott (UMinn)
+                         Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
@@ -61,6 +62,7 @@
 #include "pair_kim.h"
 #include "atom.h"
 #include "comm.h"
+#include "universe.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
@@ -132,6 +134,14 @@ PairKIM::~PairKIM()
   // clean up kim_modelname
   if (kim_modelname != 0) delete [] kim_modelname;
 
+  if (simulatorModel) {
+    KIM::SimulatorModel::Destroy(&simulatorModel);
+
+    // clean up KIM interface (if necessary)
+    kim_free();
+    return;
+  }
+
   // clean up lammps atom species number to unique particle names mapping
   if (lmps_unique_elements)
     for (int i = 0; i < lmps_num_unique_elements; i++)
@@ -330,9 +340,40 @@ void PairKIM::settings(int narg, char **arg)
   // initialize KIM Model
   kim_init();
 
-  // initialize LAMMPS Simulator model
+  // Set up and initialize LAMMPS Simulator model
+
   if (simulatorModel) {
-    printf("LAMMPS simulator model: %s\n",kim_modelname);
+    const std::string *sim_name, *sim_version;
+    simulatorModel->GetSimulatorName(&sim_name);
+    simulatorModel->GetSimulatorVersion(&sim_version);
+
+    if (comm->me == 0) {
+      std::string mesg("Using KIM Simulator Model : ");
+      mesg += kim_modelname;
+      mesg += "\n";
+      mesg += "For Simulator             : ";
+      mesg += *sim_name + " " + *sim_version + "\n";
+      mesg += "Running on                : LAMMPS ";
+      mesg += universe->version;
+      mesg += "\n";
+
+      if (screen) fputs(mesg.c_str(),screen);
+      if (logfile) fputs(mesg.c_str(),logfile);
+    }
+
+    if (*sim_name != "LAMMPS")
+      error->all(FLERR,"Incompatible KIM Simulator Model");
+
+    int sim_fields, sim_lines;
+    const std::string *sim_field, *sim_value;
+    simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
+    printf("sim_fields=%d\n",sim_fields);
+    for (int i=0; i < sim_fields; ++i) {
+      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
+      printf("i=%d: %s (%d)\n",i,sim_field->c_str(),sim_lines);
+//      for (int j=0; j < 
+//      simulatorModel->GetSimulatorFieldLine(i,
+    }
   }
 }
 

From 56cf97e4970508b42ef4842e6f0de9ecfc1a9618 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 May 2019 13:53:17 -0400
Subject: [PATCH 091/760] hard code creation of simulator model pair style for
 now

---
 src/KIM/pair_kim.cpp | 20 ++++++++++++++++++--
 1 file changed, 18 insertions(+), 2 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index fff84a1821..87a6d636d2 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -371,9 +371,25 @@ void PairKIM::settings(int narg, char **arg)
     for (int i=0; i < sim_fields; ++i) {
       simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
       printf("i=%d: %s (%d)\n",i,sim_field->c_str(),sim_lines);
-//      for (int j=0; j < 
-//      simulatorModel->GetSimulatorFieldLine(i,
     }
+    // hard code result for now:
+
+    int dummy;
+    const char *simulator_style = (const char*)"tersoff/mod";
+    simulator_class = force->new_pair(simulator_style,1,dummy);
+    if (simulator_class) {
+      if (comm->me == 0) {
+        std::string mesg("Created simulator pair style: ");
+        mesg += simulator_style;
+        mesg += "\n";
+
+        if (screen) fputs(mesg.c_str(),screen);
+        if (logfile) fputs(mesg.c_str(),logfile);
+      }
+    } else {
+      error->all(FLERR,"Failure to create simulator model pair style");
+    }
+    simulator_class->settings(0,NULL);
   }
 }
 

From 38a8c765f0974799a82cee1a185adff5f3eb06fc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 May 2019 22:54:20 -0400
Subject: [PATCH 092/760] add support species checking

---
 examples/kim/in.kim.simulator-model |  6 +--
 src/KIM/pair_kim.cpp                | 79 +++++++++++++++++++----------
 2 files changed, 54 insertions(+), 31 deletions(-)

diff --git a/examples/kim/in.kim.simulator-model b/examples/kim/in.kim.simulator-model
index 32baf9d78e..109711fffc 100644
--- a/examples/kim/in.kim.simulator-model
+++ b/examples/kim/in.kim.simulator-model
@@ -20,16 +20,16 @@ newton          off
 
 lattice		fcc 4.4300
 region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
+create_box	2 box
 create_atoms	1 box
 
 #pair_style	lj/cut 8.1500
 #pair_coeff	1 1 0.0104 3.4000
 
 pair_style      kim ex_sim_model_Si_mod_tersoff
-pair_coeff      * * Ar
+pair_coeff      * * Si Si
 
-mass		1 39.95
+mass		* 39.95
 velocity	all create 200.0 232345 loop geom
 
 neighbor	0.3 bin
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 87a6d636d2..2ed9df0aed 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -344,6 +344,8 @@ void PairKIM::settings(int narg, char **arg)
 
   if (simulatorModel) {
     const std::string *sim_name, *sim_version;
+    std::string atom_type_sym_list;
+
     simulatorModel->GetSimulatorName(&sim_name);
     simulatorModel->GetSimulatorVersion(&sim_version);
 
@@ -363,33 +365,6 @@ void PairKIM::settings(int narg, char **arg)
 
     if (*sim_name != "LAMMPS")
       error->all(FLERR,"Incompatible KIM Simulator Model");
-
-    int sim_fields, sim_lines;
-    const std::string *sim_field, *sim_value;
-    simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
-    printf("sim_fields=%d\n",sim_fields);
-    for (int i=0; i < sim_fields; ++i) {
-      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
-      printf("i=%d: %s (%d)\n",i,sim_field->c_str(),sim_lines);
-    }
-    // hard code result for now:
-
-    int dummy;
-    const char *simulator_style = (const char*)"tersoff/mod";
-    simulator_class = force->new_pair(simulator_style,1,dummy);
-    if (simulator_class) {
-      if (comm->me == 0) {
-        std::string mesg("Created simulator pair style: ");
-        mesg += simulator_style;
-        mesg += "\n";
-
-        if (screen) fputs(mesg.c_str(),screen);
-        if (logfile) fputs(mesg.c_str(),logfile);
-      }
-    } else {
-      error->all(FLERR,"Failure to create simulator model pair style");
-    }
-    simulator_class->settings(0,NULL);
   }
 }
 
@@ -464,9 +439,57 @@ void PairKIM::coeff(int narg, char **arg)
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 
   if (simulatorModel) {
-    simulatorModel->AddTemplateMap("atom-type-sym-list", atom_type_sym_list);
+    simulatorModel->AddTemplateMap("atom-type-sym-list",atom_type_sym_list);
     simulatorModel->CloseTemplateMap();
 
+    int len = strlen(atom_type_sym_list.c_str())+1;
+    char *strbuf = new char[len];
+    char *strword;
+
+    int sim_num_species;
+    const std::string *sim_species;
+    simulatorModel->GetNumberOfSupportedSpecies(&sim_num_species);
+    for (int i=0; i < sim_num_species; ++i) {
+      simulatorModel->GetSupportedSpecies(i, &sim_species);
+      strcpy(strbuf,atom_type_sym_list.c_str());
+      strword = strtok(strbuf," \t");
+      while (strword) {
+        if (strcmp(sim_species->c_str(),strword) != 0)
+          error->all(FLERR,"Species not supported by KIM Simulator Model");
+        strword = strtok(NULL," \t");
+      }
+    }
+
+    int sim_fields, sim_lines;
+    const std::string *sim_field, *sim_value;
+    simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
+    if (comm->me==0) printf("sim_fields=%d\n",sim_fields);
+    for (int i=0; i < sim_fields; ++i) {
+      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
+      if (comm->me==0) printf("field[%d]=%s\n",i,sim_field->c_str());
+      for (int j=0; j < sim_lines; ++j) {
+        simulatorModel->GetSimulatorFieldLine(i,j,&sim_value);
+        if (comm->me==0) printf("line %d: %s\n",j,sim_value->c_str());
+      }
+    }
+    // hard code result for now:
+
+    int dummy;
+    const char *simulator_style = (const char*)"tersoff/mod";
+    simulator_class = force->new_pair(simulator_style,1,dummy);
+    if (simulator_class) {
+      if (comm->me == 0) {
+        std::string mesg("Created simulator pair style: ");
+        mesg += simulator_style;
+        mesg += "\n";
+
+        if (screen) fputs(mesg.c_str(),screen);
+        if (logfile) fputs(mesg.c_str(),logfile);
+      }
+    } else {
+      error->all(FLERR,"Failure to create simulator model pair style");
+    }
+    simulator_class->settings(0,NULL);
     error->all(FLERR,(simulatorModel->ToString()).c_str());
   } else {
     // setup mapping between LAMMPS unique elements and KIM species codes

From 92b042552e4de87631b5a6a848209a24945f2cac Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 May 2019 22:54:33 -0400
Subject: [PATCH 093/760] Revert "add JSON tokenizer to utils library"

This reverts commit 32379d2d840a7b5421823ba1f01aed68028d5c6b.
---
 src/utils.cpp | 376 +-------------------------------------------------
 src/utils.h   |   2 -
 2 files changed, 2 insertions(+), 376 deletions(-)

diff --git a/src/utils.cpp b/src/utils.cpp
index 77ff8ef749..c3c173a73f 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdio>
-#include <cstddef>
 #include "utils.h"
 #include "error.h"
 
@@ -48,68 +46,9 @@
 
 extern "C"
 {
-/** Match text against a (simplified) regular expression
- * (regexp will be compiled automatically). */
+  /** Match text against a (simplified) regular expression
+   * (regexp will be compiled automatically). */
   static int  re_match(const char *text, const char *pattern);
-
-/**
- * JSON type identifier. Basic types are:
- * 	o Object
- * 	o Array
- * 	o String
- * 	o Other primitive: number, boolean (true/false) or null
- */
-  typedef enum {
-	JSMN_UNDEFINED = 0,
-	JSMN_OBJECT = 1,
-	JSMN_ARRAY = 2,
-	JSMN_STRING = 3,
-	JSMN_PRIMITIVE = 4
-  } jsmntype_t;
-
-  enum jsmnerr {
-	/* Not enough tokens were provided */
-	JSMN_ERROR_NOMEM = -1,
-	/* Invalid character inside JSON string */
-	JSMN_ERROR_INVAL = -2,
-	/* The string is not a full JSON packet, more bytes expected */
-	JSMN_ERROR_PART = -3
-  };
-
-/**
- * JSON token description.
- * type		type (object, array, string etc.)
- * start	start position in JSON data string
- * end		end position in JSON data string
- */
-  typedef struct {
-	jsmntype_t type;
-	int start;
-	int end;
-	int size;
-  } jsmntok_t;
-
-/**
- * JSON parser. Contains an array of token blocks available. Also stores
- * the string being parsed now and current position in that string
- */
-  typedef struct {
-	unsigned int pos; /* offset in the JSON string */
-	unsigned int toknext; /* next token to allocate */
-	int toksuper; /* superior token node, e.g parent object or array */
-  } jsmn_parser;
-
-/**
- * Create JSON parser over an array of tokens
- */
-  static void jsmn_init(jsmn_parser *parser);
-
-/**
- * Run JSON parser. It parses a JSON data string into and array of tokens, each describing
- * a single JSON object.
- */
-  static int jsmn_parse(jsmn_parser *parser, const char *js, size_t len,
-                        jsmntok_t *tokens, unsigned int num_tokens);
 }
 
 using namespace LAMMPS_NS;
@@ -182,72 +121,6 @@ void utils::sfgets(const char *srcname, int srcline, char *s, int size,
   return;
 }
 
-
-
-int utils::kim_simulator_json_parse(int argc, char **argv)
-{
-    FILE *fp;
-    jsmn_parser p;
-    jsmntok_t *tok;
-    char *buf;
-    size_t nbytes;
-
-    if (argc != 2) {
-        printf("usage: %s <json-file>\n",argv[0]);
-        return 1;
-    }
-
-    // open JSON file
-
-    fp = fopen(argv[1],"rb");
-    if (!fp) {
-        perror("Error opening JSON file");
-        return 2;
-    }
-
-    // determine file size and allocate suitable buffer
-
-    fseek(fp,0,SEEK_END);
-    long int flen = ftell(fp);
-    rewind(fp);
-    buf = new char[flen];
-    nbytes = fread(buf,1,flen,fp);
-    fclose(fp);
-
-    // parse once to count number of tokens
-
-    jsmn_init(&p);
-    int ntok = jsmn_parse(&p,buf,nbytes,NULL,1);
-    if (ntok < 0) {
-        printf("failed to parse JSON: %d\n",ntok);
-        return 3;
-    }
-
-    // allocate token storage and parse again
-
-    jsmn_init(&p);
-    tok = new jsmntok_t[ntok];
-    int retval = jsmn_parse(&p,buf,nbytes,tok,ntok);
-    if ((retval < 1) || (tok[0].type != JSMN_OBJECT)) {
-        printf("failed to parse JSON: no root object\n");
-        return 4;
-    }
-
-    for (int i=1; i < retval; ++i) {
-        printf("key: %.*s\n",tok[i].end-tok[i].start,buf+tok[i].start);
-        if (tok[i+1].type == JSMN_ARRAY) {
-            printf("value is array of size %d\n",tok[i+1].size);
-            i += tok[i+1].size + 1;
-        } else {
-            ++i;
-        }
-    }
-    
-    delete [] buf;
-    delete [] tok;
-    return 0;
-}
-
 /* ------------------------------------------------------------------ */
 
 extern "C" {
@@ -564,249 +437,4 @@ extern "C" {
 
     return 0;
   }
-
-  
-/**
- * Allocates a fresh unused token from the token pool.
- */
-  static jsmntok_t *jsmn_alloc_token(jsmn_parser *parser,
-                                     jsmntok_t *tokens, size_t num_tokens) {
-	jsmntok_t *tok;
-	if (parser->toknext >= num_tokens) {
-      return NULL;
-	}
-	tok = &tokens[parser->toknext++];
-	tok->start = tok->end = -1;
-	tok->size = 0;
-	return tok;
-  }
-
-/**
- * Fills token type and boundaries.
- */
-  static void jsmn_fill_token(jsmntok_t *token, jsmntype_t type,
-                              int start, int end) {
-	token->type = type;
-	token->start = start;
-	token->end = end;
-	token->size = 0;
-  }
-
-/**
- * Fills next available token with JSON primitive.
- */
-  static int jsmn_parse_primitive(jsmn_parser *parser, const char *js,
-                                  size_t len, jsmntok_t *tokens, size_t num_tokens) {
-	jsmntok_t *token;
-	int start;
-
-	start = parser->pos;
-
-	for (; parser->pos < len && js[parser->pos] != '\0'; parser->pos++) {
-      switch (js[parser->pos]) {
-      case '\t' : case '\r' : case '\n' : case ' ' :
-      case ','  : case ']'  : case '}' :
-        goto found;
-      }
-      if (js[parser->pos] < 32 || js[parser->pos] >= 127) {
-        parser->pos = start;
-        return JSMN_ERROR_INVAL;
-      }
-	}
-
-    found:
-	if (tokens == NULL) {
-      parser->pos--;
-      return 0;
-	}
-	token = jsmn_alloc_token(parser, tokens, num_tokens);
-	if (token == NULL) {
-      parser->pos = start;
-      return JSMN_ERROR_NOMEM;
-	}
-	jsmn_fill_token(token, JSMN_PRIMITIVE, start, parser->pos);
-	parser->pos--;
-	return 0;
-  }
-
-/**
- * Fills next token with JSON string.
- */
-  static int jsmn_parse_string(jsmn_parser *parser, const char *js,
-                               size_t len, jsmntok_t *tokens, size_t num_tokens) {
-	jsmntok_t *token;
-
-	int start = parser->pos;
-
-	parser->pos++;
-
-	/* Skip starting quote */
-	for (; parser->pos < len && js[parser->pos] != '\0'; parser->pos++) {
-      char c = js[parser->pos];
-
-      /* Quote: end of string */
-      if (c == '\"') {
-        if (tokens == NULL) {
-          return 0;
-        }
-        token = jsmn_alloc_token(parser, tokens, num_tokens);
-        if (token == NULL) {
-          parser->pos = start;
-          return JSMN_ERROR_NOMEM;
-        }
-        jsmn_fill_token(token, JSMN_STRING, start+1, parser->pos);
-        return 0;
-      }
-
-      /* Backslash: Quoted symbol expected */
-      if (c == '\\' && parser->pos + 1 < len) {
-        int i;
-        parser->pos++;
-        switch (js[parser->pos]) {
-          /* Allowed escaped symbols */
-        case '\"': case '/' : case '\\' : case 'b' :
-        case 'f' : case 'r' : case 'n'  : case 't' :
-          break;
-          /* Allows escaped symbol \uXXXX */
-        case 'u':
-          parser->pos++;
-          for(i = 0; i < 4 && parser->pos < len && js[parser->pos] != '\0'; i++) {
-            /* If it isn't a hex character we have an error */
-            if(!((js[parser->pos] >= 48 && js[parser->pos] <= 57) || /* 0-9 */
-                 (js[parser->pos] >= 65 && js[parser->pos] <= 70) || /* A-F */
-                 (js[parser->pos] >= 97 && js[parser->pos] <= 102))) { /* a-f */
-              parser->pos = start;
-              return JSMN_ERROR_INVAL;
-            }
-            parser->pos++;
-          }
-          parser->pos--;
-          break;
-          /* Unexpected symbol */
-        default:
-          parser->pos = start;
-          return JSMN_ERROR_INVAL;
-        }
-      }
-	}
-	parser->pos = start;
-	return JSMN_ERROR_PART;
-  }
-
-/**
- * Parse JSON string and fill tokens.
- */
-  int jsmn_parse(jsmn_parser *parser, const char *js, size_t len,
-                 jsmntok_t *tokens, unsigned int num_tokens) {
-	int r;
-	int i;
-	jsmntok_t *token;
-	int count = parser->toknext;
-
-	for (; parser->pos < len && js[parser->pos] != '\0'; parser->pos++) {
-      char c;
-      jsmntype_t type;
-
-      c = js[parser->pos];
-      switch (c) {
-      case '{': case '[':
-        count++;
-        if (tokens == NULL) {
-          break;
-        }
-        token = jsmn_alloc_token(parser, tokens, num_tokens);
-        if (token == NULL)
-          return JSMN_ERROR_NOMEM;
-        if (parser->toksuper != -1) {
-          tokens[parser->toksuper].size++;
-        }
-        token->type = (c == '{' ? JSMN_OBJECT : JSMN_ARRAY);
-        token->start = parser->pos;
-        parser->toksuper = parser->toknext - 1;
-        break;
-      case '}': case ']':
-        if (tokens == NULL)
-          break;
-        type = (c == '}' ? JSMN_OBJECT : JSMN_ARRAY);
-        for (i = parser->toknext - 1; i >= 0; i--) {
-          token = &tokens[i];
-          if (token->start != -1 && token->end == -1) {
-            if (token->type != type) {
-              return JSMN_ERROR_INVAL;
-            }
-            parser->toksuper = -1;
-            token->end = parser->pos + 1;
-            break;
-          }
-        }
-        /* Error if unmatched closing bracket */
-        if (i == -1) return JSMN_ERROR_INVAL;
-        for (; i >= 0; i--) {
-          token = &tokens[i];
-          if (token->start != -1 && token->end == -1) {
-            parser->toksuper = i;
-            break;
-          }
-        }
-        break;
-      case '\"':
-        r = jsmn_parse_string(parser, js, len, tokens, num_tokens);
-        if (r < 0) return r;
-        count++;
-        if (parser->toksuper != -1 && tokens != NULL)
-          tokens[parser->toksuper].size++;
-        break;
-      case '\t' : case '\r' : case '\n' : case ' ':
-        break;
-      case ':':
-        parser->toksuper = parser->toknext - 1;
-        break;
-      case ',':
-        if (tokens != NULL && parser->toksuper != -1 &&
-            tokens[parser->toksuper].type != JSMN_ARRAY &&
-            tokens[parser->toksuper].type != JSMN_OBJECT) {
-          for (i = parser->toknext - 1; i >= 0; i--) {
-            if (tokens[i].type == JSMN_ARRAY || tokens[i].type == JSMN_OBJECT) {
-              if (tokens[i].start != -1 && tokens[i].end == -1) {
-                parser->toksuper = i;
-                break;
-              }
-            }
-          }
-        }
-        break;
-        /* In non-strict mode every unquoted value is a primitive */
-      default:
-        r = jsmn_parse_primitive(parser, js, len, tokens, num_tokens);
-        if (r < 0) return r;
-        count++;
-        if (parser->toksuper != -1 && tokens != NULL)
-          tokens[parser->toksuper].size++;
-        break;
-
-      }
-	}
-
-	if (tokens != NULL) {
-      for (i = parser->toknext - 1; i >= 0; i--) {
-        /* Unmatched opened object or array */
-        if (tokens[i].start != -1 && tokens[i].end == -1) {
-          return JSMN_ERROR_PART;
-        }
-      }
-	}
-
-	return count;
-  }
-
-/**
- * Creates a new parser based over a given  buffer with an array of tokens
- * available.
- */
-  void jsmn_init(jsmn_parser *parser) {
-	parser->pos = 0;
-	parser->toknext = 0;
-	parser->toksuper = -1;
-  }
 }
-
diff --git a/src/utils.h b/src/utils.h
index e908dcae81..2596fcd774 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -66,8 +66,6 @@ namespace LAMMPS_NS {
      */
     void sfgets(const char *srcname, int srcline, char *s, int size,
                 FILE *fp, const char *filename, Error *error);
-
-    int kim_simulator_json_parse(int argc, char **argv);
   }
 }
 

From e90eed91209d4daf8e929b03d36aa6b3670810d8 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 20 May 2019 21:48:05 -0600
Subject: [PATCH 094/760] Commit JT 052019 - deleted old doc - renamed new doc
 files

---
 .../SPIN/dipole_spin/Fe_Mishin2006.eam.alloy  | 15010 +---------------
 ...n.iron_ewald => in.spin.iron_dipole_ewald} |     0
 ...pin.iron_pppm => in.spin.iron_dipole_pppm} |     0
 .../SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy |     1 -
 examples/SPIN/pppm_spin/data.2                |    13 -
 .../exchange_fit_hcp_co/exchange_fit.py       |    32 -
 .../exchange_fit_hcp_co/exchange_hcp_co.dat   |     9 -
 examples/SPIN/pppm_spin/in.dipole.pppm_dipole |    56 -
 examples/SPIN/pppm_spin/in.spin.2             |    75 -
 examples/SPIN/pppm_spin/in.spin.cut_comp      |    52 -
 examples/SPIN/pppm_spin/in.spin.ewald_spin    |    68 -
 examples/SPIN/pppm_spin/in.spin.pppm_spin     |    66 -
 .../SPIN/pppm_spin/in.spin.spin_dipolar_cut   |    64 -
 13 files changed, 1 insertion(+), 15445 deletions(-)
 mode change 100644 => 120000 examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
 rename examples/SPIN/dipole_spin/{in.spin.iron_ewald => in.spin.iron_dipole_ewald} (100%)
 rename examples/SPIN/dipole_spin/{in.spin.iron_pppm => in.spin.iron_dipole_pppm} (100%)
 delete mode 120000 examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy
 delete mode 100644 examples/SPIN/pppm_spin/data.2
 delete mode 100644 examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_fit.py
 delete mode 100644 examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_hcp_co.dat
 delete mode 100644 examples/SPIN/pppm_spin/in.dipole.pppm_dipole
 delete mode 100644 examples/SPIN/pppm_spin/in.spin.2
 delete mode 100644 examples/SPIN/pppm_spin/in.spin.cut_comp
 delete mode 100644 examples/SPIN/pppm_spin/in.spin.ewald_spin
 delete mode 100644 examples/SPIN/pppm_spin/in.spin.pppm_spin
 delete mode 100644 examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut

diff --git a/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy b/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
deleted file mode 100644
index 69231bb7ee..0000000000
--- a/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
+++ /dev/null
@@ -1,15009 +0,0 @@
-comment 1
-comment 2
-Converted by Ganga P Purja Pun using C++ code on Mon Nov  3 10:48:17 2014
-1 Fe
-5001 2.400000000000000e-03 5001 1.134673400048920e-03 5.673367000244601e+00
-26 5.584700000000000e+01 2.855300000000000e+00 BCC
-  0.000000000000000e+00
- -2.338738741480766e-02
- -4.628214468925276e-02
- -6.912258036387915e-02
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- -4.083684605074392e-04
- -3.946530726767535e-04
- -3.812842634726816e-04
- -3.682562540846601e-04
- -3.555633067280622e-04
- -3.431997298953713e-04
- -3.311598733734528e-04
- -3.194381292167991e-04
- -3.080289365424697e-04
- -2.969267761950205e-04
- -2.861261725181284e-04
- -2.756216974519896e-04
- -2.654079650780054e-04
- -2.554796342192304e-04
- -2.458314117831762e-04
- -2.364580472261255e-04
- -2.273543358783364e-04
- -2.185151214599497e-04
- -2.099352907310207e-04
- -2.016097775283348e-04
- -1.935335642058985e-04
- -1.857016766078902e-04
- -1.781091887621722e-04
- -1.707512232636694e-04
- -1.636229467286454e-04
- -1.567195750846747e-04
- -1.500363727286114e-04
- -1.435686485603325e-04
- -1.373117617901810e-04
- -1.312611200233150e-04
- -1.254121759173047e-04
- -1.197604333131590e-04
- -1.143014443478538e-04
- -1.090308067994204e-04
- -1.039441703359566e-04
- -9.903723276260782e-05
- -9.430573818110019e-05
- -8.974548326970851e-05
- -8.535231263786576e-05
- -8.112211782233505e-05
- -7.705084341917009e-05
- -7.313448187442813e-05
- -6.936907333027644e-05
- -6.575071119249467e-05
- -6.227553658275769e-05
- -5.893973914900695e-05
- -5.573956203853484e-05
- -5.267129595161032e-05
- -4.973128084575291e-05
- -4.691591029739419e-05
- -4.422162539456759e-05
- -4.164491727590835e-05
- -3.918233061143914e-05
- -3.683045757249665e-05
- -3.458594118927672e-05
- -3.244547785270521e-05
- -3.040581149216269e-05
- -2.846373767254703e-05
- -2.661610506551807e-05
- -2.485980997915884e-05
- -2.319180110803831e-05
- -2.160907991664170e-05
- -2.010869565536285e-05
- -1.868775067119526e-05
- -1.734339969669114e-05
- -1.607284546059277e-05
- -1.487334444060605e-05
- -1.374220506933501e-05
- -1.267678404087566e-05
- -1.167449238525668e-05
- -1.073279264625808e-05
- -9.849195952118955e-06
- -9.021268250139948e-06
- -8.246626567968640e-06
- -7.522936912951058e-06
- -6.847920492700095e-06
- -6.219349168072015e-06
- -5.635044236568559e-06
- -5.092882470932048e-06
- -4.590790895044201e-06
- -4.126746487291455e-06
- -3.698781859286729e-06
- -3.304979520120749e-06
- -2.943472506918129e-06
- -2.612449510984778e-06
- -2.310148834845521e-06
- -2.034859929271865e-06
- -1.784927798002038e-06
- -1.558746837246077e-06
- -1.354763241038800e-06
- -1.171478551126456e-06
- -1.007443551831214e-06
- -8.612614901318561e-07
- -7.315906671893518e-07
- -6.171385461507109e-07
- -5.166657190198488e-07
- -4.289874671965282e-07
- -3.529682224298676e-07
- -2.875261969469119e-07
- -2.316338735426513e-07
- -1.843129441850586e-07
- -1.446395043479685e-07
- -1.117434618507405e-07
- -8.480406305106530e-08
- -6.305553831873507e-08
- -4.578544870958251e-08
- -3.233089380928512e-08
- -2.208448022054805e-08
- -1.449165750478591e-08
- -9.047683233008124e-09
- -5.303766739728543e-09
- -2.863504097386866e-09
- -1.380623394721897e-09
- -5.650641971230870e-10
- -1.790372475752245e-10
- -3.511990521548007e-11
- -8.192061809269277e-13
- 0.000000000000000e+00
diff --git a/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy b/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
new file mode 120000
index 0000000000..a93b43f72a
--- /dev/null
+++ b/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
@@ -0,0 +1 @@
+../iron/Fe_Mishin2006.eam.alloy
\ No newline at end of file
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_ewald b/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
similarity index 100%
rename from examples/SPIN/dipole_spin/in.spin.iron_ewald
rename to examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_pppm b/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
similarity index 100%
rename from examples/SPIN/dipole_spin/in.spin.iron_pppm
rename to examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
diff --git a/examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy
deleted file mode 120000
index 6a47c9eebe..0000000000
--- a/examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy
+++ /dev/null
@@ -1 +0,0 @@
-../cobalt_fcc/Co_PurjaPun_2012.eam.alloy
\ No newline at end of file
diff --git a/examples/SPIN/pppm_spin/data.2 b/examples/SPIN/pppm_spin/data.2
deleted file mode 100644
index 426e3a9cb4..0000000000
--- a/examples/SPIN/pppm_spin/data.2
+++ /dev/null
@@ -1,13 +0,0 @@
-RANDOM INITIALIZATION FOR STOCKMAYER FLUID
-2     atoms
-1     atom types
-
-     -3.0   3.0  xlo xhi
-     -3.0   3.0  ylo yhi     
-     -3.0   3.0  zlo zhi
-     #30.0 30.0 0.0    xy xz yz
-
-Atoms
-
-1	1	1.73	 0.0	 0.0	 0.0	 0.0	 0.0	 1.0 
-2	1	1.73	 0.0	 2.5	 0.0	 0.0	 0.0	 1.0 
diff --git a/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_fit.py b/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_fit.py
deleted file mode 100644
index fa7dba417e..0000000000
--- a/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_fit.py
+++ /dev/null
@@ -1,32 +0,0 @@
-#Program fitting the exchange interaction
-#Model curve: Bethe-Slater function
-import numpy as np, pylab, tkinter
-import matplotlib.pyplot as plt
-from scipy.optimize import curve_fit
-from decimal import *
-
-print("Loop begin")
-
-#Definition of the Bethe-Slater function
-def func(x,a,b,c):
-    return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2)
-
-#Exchange coeff table (data to fit)
-rdata, Jdata = np.loadtxt('exchange_hcp_co.dat', usecols=(0,1), unpack=True)
-plt.plot(rdata, Jdata, 'b-', label='data')
-
-#Perform the fit
-popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.]))
-plt.plot(rdata, func(rdata, *popt), 'r--', label='fit')
-
-#Print the fitted params
-print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt))
-
-#Ploting the result
-plt.xlabel('r_ij')
-pylab.xlim([0,6.5])
-plt.ylabel('J_ij')
-plt.legend()
-plt.show()
-
-print("Loop end")
diff --git a/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_hcp_co.dat b/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_hcp_co.dat
deleted file mode 100644
index 0968fa3edb..0000000000
--- a/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_hcp_co.dat
+++ /dev/null
@@ -1,9 +0,0 @@
-2.25569176882662 73.37931034482759
-2.3817863397548162 47.99999999999999
-2.4518388791593697 34.39080459770115
-2.507880910683012 31.816091954022987
-2.5359019264448337 28.137931034482747
-2.5779334500875657 25.011494252873554
-2.6339754816112086 19.126436781609186
-2.760070052539404 13.241379310344826
-3.5446584938704033 6.068965517241367
diff --git a/examples/SPIN/pppm_spin/in.dipole.pppm_dipole b/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
deleted file mode 100644
index d029d0a97c..0000000000
--- a/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
+++ /dev/null
@@ -1,56 +0,0 @@
-# 3d Lennard-Jones melt
-
-units		lj
-#atom_style	charge
-atom_style      hybrid sphere dipole
-processors      * 1 1
-
-lattice		fcc 0.8442
-#region		box block 0 10 0 10 0 10
-region		box block 0 5 0 5 0 5
-create_box	3 box
-create_atoms	1 box
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-set             group all dipole/random 98934 0.75
-#set type 1:2    charge 0.0
-
-velocity	all create 1.0 87287
-
-#pair_style	lj/long/coul/long long off 2.5
-#pair_coeff	* * 1.0 1.0 2.5
-#pair_coeff      * 2 1.0 1.0 5.0
-pair_style      lj/cut/dipole/long 3.0
-pair_coeff      * * 0.0 0.0
-
-#kspace_style    pppm/disp 1.0e-4
-#kspace_style    pppm/dipole 1.0e-4
-kspace_style    ewald/dipole 1.0e-4
-#kspace_modify  compute yes gewald 0.1
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-
-group		fast type 1
-group		slow type 2
-fix		0 all balance 20 1.0 shift x 5 1.0 &
-                weight group 2 fast 1.0 slow 2.0 weight time 0.66
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-
-#dump		2 all image 25 image.*.jpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-#thermo		50
-thermo		1
-#run		500
-run		5
diff --git a/examples/SPIN/pppm_spin/in.spin.2 b/examples/SPIN/pppm_spin/in.spin.2
deleted file mode 100644
index 29f3203694..0000000000
--- a/examples/SPIN/pppm_spin/in.spin.2
+++ /dev/null
@@ -1,75 +0,0 @@
-# two magnetic atoms in a 3d box
-
-clear 
-units	 	metal
-atom_style 	spin
-
-dimension 	3
-#boundary 	p p p
-atom_modify 	map array 
-
-read_data	../examples/SPIN/pppm_spin/data.2
-
-
-mass		1 58.93
-#set 		group all spin/random 31 1.72
-
-#velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	spin/dipolar/cut 4.0
-pair_coeff 	* * long 2.6 
-#pair_style 	hybrid/overlay spin/exchange 4.0 spin/dipolar/long 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long/qsymp 8.0
-#pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
-#pair_coeff 	* * spin/exchange exchange 4.0 0.1 1.135028015e-05 1.064568567
-#pair_coeff 	* * spin/dipolar/long long 8.0
-
-#neighbor 	0.1 bin
-#neigh_modify 	every 10 check yes delay 20
-neighbor	0.3 bin 
-neigh_modify	delay 0
-#neigh_modify	every 1 delay 10 check yes page 100000000 one 10000000
-
-#kspace_style 	pppm/dipole/spin 1.0e-4
-#kspace_style 	ewald/dipole/spin 1.0e-4
-#kspace_modify 	compute yes
-#kspace_modify 	compute yes gewald 0.1
-
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-#fix 		3 all nve/spin lattice yes
-fix 		3 all nve/spin lattice no
-
-timestep	0.0001
-
-thermo_style	custom step temp pe ke etotal press
-thermo_modify   format float %20.16g
-thermo		1
-
-#compute		peratom all pe/atom
-#compute		pe all reduce sum c_peratom
-#thermo_style	custom step temp pe c_pe
-
-#compute peratom2 all stress/atom
-#compute peratom2 all stress/atom NULL
-#compute p all reduce sum c_peratom2[1] c_peratom2[2] c_peratom2[3]  c_peratom2[4] c_peratom2[5] c_peratom2[6] 
-#variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
-#variable pxx equal -c_p[1]/vol
-#variable pyy equal -c_p[2]/vol
-#variable pzz equal -c_p[3]/vol
-#variable pxy equal -c_p[4]/vol
-#variable pxz equal -c_p[5]/vol
-#variable pyz equal -c_p[6]/vol
-#thermo_style custom step temp etotal pe c_pe press v_press pxx v_pxx pyy v_pyy pzz v_pzz pxy v_pxy pxz v_pxz pyz v_pyz
-#thermo_style custom step etotal pe press v_press v_pxx v_pyy v_pzz v_pxy v_pxz v_pyz
-#thermo_style custom step temp etotal press v_press
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump		1 all custom 1 dump.equil id type x y z c_outsp[1] c_outsp[2] c_outsp[3] 
-#c_outsp[5] c_outsp[6] c_outsp[7]
-#dump_modify 1 format line "%d %d %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g" scale yes
-
-#pair_modify compute no
-
-run	 	1
diff --git a/examples/SPIN/pppm_spin/in.spin.cut_comp b/examples/SPIN/pppm_spin/in.spin.cut_comp
deleted file mode 100644
index 373c485c94..0000000000
--- a/examples/SPIN/pppm_spin/in.spin.cut_comp
+++ /dev/null
@@ -1,52 +0,0 @@
-# bcc iron in a 3d periodic box
-
-clear 
-units	 	metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-atom_modify 	map array 
-
-lattice 	bcc 2.8665
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-create_atoms 	1 box
-
-mass		1 58.93
-#set 		group all spin 2.2 0.0 0.0 1.0
-set 		group all spin/random 31 2.2
-
-#pair_style 	spin/dipolar/cut 5.0
-#pair_coeff 	* * long 5.0
-pair_style 	spin/dipolar/long 4.0
-pair_coeff 	* * long 4.0
-
-#neighbor 	0.1 bin
-#neigh_modify 	every 10 check yes delay 20
-neighbor	0.3 bin 
-neigh_modify	delay 0
-#neigh_modify	every 1 delay 10 check yes page 100000000 one 10000000
-
-#kspace_style 	pppm/dipole/spin 1.0e-4
-#kspace_style 	ewald/dipole/spin 1.0e-4
-#kspace_modify 	compute yes
-#kspace_modify 	compute yes gewald 0.1
-
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-#fix 		3 all nve/spin lattice yes
-fix 		3 all nve/spin lattice no
-
-timestep	0.0001
-
-thermo_style	custom step temp pe ke etotal press
-thermo_modify   format float %20.16g
-thermo		50
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump		50 all custom 1 dump.equil id type x y z c_outsp[1] c_outsp[2] c_outsp[3] 
-#c_outsp[5] c_outsp[6] c_outsp[7]
-#dump_modify 1 format line "%d %d %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g" scale yes
-
-run	 	10000
diff --git a/examples/SPIN/pppm_spin/in.spin.ewald_spin b/examples/SPIN/pppm_spin/in.spin.ewald_spin
deleted file mode 100644
index 889ed086f8..0000000000
--- a/examples/SPIN/pppm_spin/in.spin.ewald_spin
+++ /dev/null
@@ -1,68 +0,0 @@
-# hcp cobalt in a 3d periodic box
-
-clear 
-units	 	metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array 
-
-lattice 	hcp 2.5071
-region 		box block 0.0 8.0 0.0 8.0 0.0 8.0
-create_box 	1 box
-create_atoms 	1 box
-
-# setting mass, mag. moments, and interactions for hcp cobalt
-
-mass		1 58.93
-
-set 		group all spin/random 31 1.72
-#set 		group all spin 1.72 0.0 0.0 1.0 
-#velocity 	all create 100 4928459 rot yes dist gaussian
-
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long/qsymp 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-#pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
-#pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
-#pair_coeff 	* * spin/long/qsymp long 8.0
-pair_style	spin/dipolar/long 8.0
-pair_coeff 	* * long 8.0
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-kspace_style 	ewald/dipole/spin 1.0e-4
-#kspace_modify 	mesh 32 32 32
-
-#fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-#fix 		3 all nve/spin lattice yes
-fix 		3 all nve/spin lattice no
-
-timestep	0.001
-
-
-compute 	out_mag    all compute/spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_tmag temp v_emag ke pe etotal
-#thermo_style    custom step time v_magnorm v_emag temp etotal
-thermo          10
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-#run 		20000
-run 		1000
diff --git a/examples/SPIN/pppm_spin/in.spin.pppm_spin b/examples/SPIN/pppm_spin/in.spin.pppm_spin
deleted file mode 100644
index 78dfbb56a0..0000000000
--- a/examples/SPIN/pppm_spin/in.spin.pppm_spin
+++ /dev/null
@@ -1,66 +0,0 @@
-# hcp cobalt in a 3d periodic box
-
-clear 
-units	 	metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array 
-
-lattice 	hcp 2.5071
-region 		box block 0.0 8.0 0.0 8.0 0.0 8.0
-create_box 	1 box
-create_atoms 	1 box
-
-# setting mass, mag. moments, and interactions for hcp cobalt
-
-mass		1 58.93
-
-set 		group all spin/random 31 1.72
-#set 		group all spin 1.72 0.0 0.0 1.0 
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long/qsymp 8.0
-pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
-#pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
-pair_coeff 	* * spin/exchange exchange 4.0 0.0 1.135028015e-05 1.064568567
-#pair_coeff 	* * spin/dipolar/long/qsymp long 8.0
-pair_coeff 	* * spin/dipolar/long long 8.0
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-kspace_style 	pppm/dipole/spin 1.0e-4
-kspace_modify 	compute yes
-
-#fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-fix 		3 all nve/spin lattice yes
-
-timestep	0.0001
-
-
-compute 	out_mag    all compute/spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_emag temp etotal
-thermo_modify   format float %20.16g
-thermo          10
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		20000
-#run 		1
diff --git a/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut b/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut
deleted file mode 100644
index a3ca4288fc..0000000000
--- a/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut
+++ /dev/null
@@ -1,64 +0,0 @@
-# hcp cobalt in a 3d periodic box
-
-clear 
-units	 	metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array 
-
-lattice 	hcp 2.5071
-region 		box block 0.0 8.0 0.0 8.0 0.0 8.0
-create_box 	1 box
-create_atoms 	1 box
-
-# setting mass, mag. moments, and interactions for hcp cobalt
-
-mass		1 58.93
-
-set 		group all spin/random 31 1.72
-#set 		group all spin 1.72 0.0 0.0 1.0 
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/cut 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/dipolar/cut 8.0
-pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
-pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
-pair_coeff 	* * spin/dipolar/cut long 8.0
-#pair_style 	spin/dipolar/cut 8.0
-#pair_coeff 	* * long 8.0
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-#fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-fix 		3 all nve/spin lattice yes
-#fix 		3 all nve/spin lattice no
-
-timestep	0.0001
-
-
-compute 	out_mag    all compute/spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_emag temp etotal
-thermo_modify	format float %20.16g
-thermo          10
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		20000
-#run 		10

From 82b50706bd6d72b19dffdf880c93578261b1aeac Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 20 May 2019 22:09:59 -0600
Subject: [PATCH 095/760] Commit2 JT 052019 - some corrections in the examples
 - deleted an old doc files (now redundant)

---
 doc/src/pair_spin_long.txt      | 84 ---------------------------------
 examples/SPIN/iron/in.spin.iron |  5 +-
 2 files changed, 2 insertions(+), 87 deletions(-)
 delete mode 100644 doc/src/pair_spin_long.txt

diff --git a/doc/src/pair_spin_long.txt b/doc/src/pair_spin_long.txt
deleted file mode 100644
index c5b4a7b33e..0000000000
--- a/doc/src/pair_spin_long.txt
+++ /dev/null
@@ -1,84 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-pair_style spin/long command :h3
-
-[Syntax:]
-
-pair_style spin/long cutoff (cutoff)
-
-cutoff = global cutoff pair (distance in metal units) :ulb,l
-:ule
-
-[Examples:]
-
-pair_style spin/long 10.0
-pair_coeff * * long 10.0
-pair_coeff 2 3 long 8.0 :pre
-
-[Description:]
-
-Style {pair/spin/long} computes interactions between pairs of particles
-that each have a magnetic spin.  
-
-:c,image(Eqs/pair_spin_long_range.jpg)
-
-where si and sj are two magnetic spins of two particles with Lande factors 
-gi and gj respectively, eij = (ri - rj)/|ri-rj| is the unit vector between 
-sites i and j, mu0 the vacuum permeability, muB the Bohr magneton (muB = 
-5.788 eV/T in metal units). 
-
-Style {pair/spin/long} computes magnetic precession vectors:
-
-:c,image(Eqs/pair_spin_long_range_magforce.jpg)
-
-with h the Planck constant (in metal units), and a mechanical force:
-
-:c,image(Eqs/pair_spin_long_range_force.jpg)
-
-
-The following coefficient must be defined for each pair of atoms
-types via the "pair_coeff"_pair_coeff.html command as in the examples
-above, or in the data file or restart files read by the
-"read_data"_read_data.html or "read_restart"_read_restart.html
-commands, or by mixing as described below:
-
-rc (distance units) :ul
-
-with rc is the radius cutoff of the short-range component of the 
-long-range interaction (see "(Cerda)"_#Cerda1 for more
-explanation).  
-
-:line
-
-[Restrictions:]
-
-The {pair/spin/long} style is part of the SPIN package. It is only 
-enabled if LAMMPS was built with that package. See the 
-"Making LAMMPS"_Section_start.html#start_3 section for more info.
-
-The {pair/spin/long} style computes the short-range component of
-the dipole-dipole interaction. The functions evaluating the 
-long-range component are part of the KSPACE package.
-They can be enabled only if LAMMPS was built with that package.
-
-[Related commands:]
-
-"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html, 
-
-[Default:] none
-
-:line
-
-:link(Tranchida6)
-[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
-Journal of Computational Physics, (2018).
-
-:link(Cerda1)
-[(Cerda)] Cerda, Ballenegger, Lenz, and Holm, J Chem Phys, 129(23), 
-234104 (2008).
diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron
index c963c919cd..bb1b0e1b4d 100644
--- a/examples/SPIN/iron/in.spin.iron
+++ b/examples/SPIN/iron/in.spin.iron
@@ -24,8 +24,7 @@ set 		group all spin 2.2 0.0 0.0 1.0
 velocity 	all create 100 4928459 rot yes dist gaussian
 
 pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
-#pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
-pair_coeff 	* * eam/alloy ../examples/SPIN/iron/Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
 pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
 
 neighbor 	0.1 bin
@@ -55,4 +54,4 @@ thermo          50
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
-run 		50
+run 		50000

From a0bc619550a18566c4a3079b9692508387afb098 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 May 2019 09:21:55 -0600
Subject: [PATCH 096/760] Need to call atomKK version of sync/modified in
 Kokkos atom_vec styles

---
 src/KOKKOS/atom_vec_angle_kokkos.cpp     |  44 +++++-----
 src/KOKKOS/atom_vec_atomic_kokkos.cpp    |  20 ++---
 src/KOKKOS/atom_vec_bond_kokkos.cpp      |  20 ++---
 src/KOKKOS/atom_vec_charge_kokkos.cpp    |  18 ++--
 src/KOKKOS/atom_vec_dpd_kokkos.cpp       |  78 ++++++++---------
 src/KOKKOS/atom_vec_full_kokkos.cpp      |  22 ++---
 src/KOKKOS/atom_vec_hybrid_kokkos.cpp    |  32 +++----
 src/KOKKOS/atom_vec_molecular_kokkos.cpp |  44 +++++-----
 src/KOKKOS/atom_vec_sphere_kokkos.cpp    | 106 +++++++++++------------
 9 files changed, 192 insertions(+), 192 deletions(-)

diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index df455dd3ff..e4f27e733a 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -66,8 +66,8 @@ void AtomVecAngleKokkos::grow(int n)
   if (nmax < 0 || nmax > MAXSMALLINT)
     error->one(FLERR,"Per-processor system is too big");
 
-  sync(Device,ALL_MASK);
-  modified(Device,ALL_MASK);
+  atomKK->sync(Device,ALL_MASK);
+  atomKK->modified(Device,ALL_MASK);
 
   memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
   memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
@@ -99,7 +99,7 @@ void AtomVecAngleKokkos::grow(int n)
                       "atom:angle_atom3");
 
   grow_reset();
-  sync(Host,ALL_MASK);
+  atomKK->sync(Host,ALL_MASK);
 
   if (atom->nextra_grow)
     for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
@@ -283,7 +283,7 @@ int AtomVecAngleKokkos::pack_comm_kokkos(const int &n,
   // Choose correct forward PackComm kernel
 
   if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
+    atomKK->sync(Host,X_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
         struct AtomVecAngleKokkos_PackComm<LMPHostType,1,1> f(atomKK->k_x,buf,list,iswap,
@@ -310,7 +310,7 @@ int AtomVecAngleKokkos::pack_comm_kokkos(const int &n,
       }
     }
   } else {
-    sync(Device,X_MASK);
+    atomKK->sync(Device,X_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
         struct AtomVecAngleKokkos_PackComm<LMPDeviceType,1,1> f(atomKK->k_x,buf,list,iswap,
@@ -398,8 +398,8 @@ int AtomVecAngleKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &li
                                        const int nfirst, const int &pbc_flag,
                                        const int* const pbc) {
   if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    modified(Host,X_MASK);
+    atomKK->sync(Host,X_MASK);
+    atomKK->modified(Host,X_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
       struct AtomVecAngleKokkos_PackCommSelf<LMPHostType,1,1>
@@ -430,8 +430,8 @@ int AtomVecAngleKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &li
       }
     }
   } else {
-    sync(Device,X_MASK);
-    modified(Device,X_MASK);
+    atomKK->sync(Device,X_MASK);
+    atomKK->modified(Device,X_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
       struct AtomVecAngleKokkos_PackCommSelf<LMPDeviceType,1,1>
@@ -494,13 +494,13 @@ struct AtomVecAngleKokkos_UnpackComm {
 void AtomVecAngleKokkos::unpack_comm_kokkos(const int &n, const int &first,
     const DAT::tdual_xfloat_2d &buf ) {
   if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    modified(Host,X_MASK);
+    atomKK->sync(Host,X_MASK);
+    atomKK->modified(Host,X_MASK);
     struct AtomVecAngleKokkos_UnpackComm<LMPHostType> f(atomKK->k_x,buf,first);
     Kokkos::parallel_for(n,f);
   } else {
-    sync(Device,X_MASK);
-    modified(Device,X_MASK);
+    atomKK->sync(Device,X_MASK);
+    atomKK->modified(Device,X_MASK);
     struct AtomVecAngleKokkos_UnpackComm<LMPDeviceType> f(atomKK->k_x,buf,first);
     Kokkos::parallel_for(n,f);
   }
@@ -643,7 +643,7 @@ void AtomVecAngleKokkos::unpack_comm_vel(int n, int first, double *buf)
 int AtomVecAngleKokkos::pack_reverse(int n, int first, double *buf)
 {
   if(n > 0)
-    sync(Host,F_MASK);
+    atomKK->sync(Host,F_MASK);
 
   int m = 0;
   const int last = first + n;
@@ -660,7 +660,7 @@ int AtomVecAngleKokkos::pack_reverse(int n, int first, double *buf)
 void AtomVecAngleKokkos::unpack_reverse(int n, int *list, double *buf)
 {
   if(n > 0)
-    modified(Host,F_MASK);
+    atomKK->modified(Host,F_MASK);
 
   int m = 0;
   for (int i = 0; i < n; i++) {
@@ -961,9 +961,9 @@ struct AtomVecAngleKokkos_UnpackBorder {
 void AtomVecAngleKokkos::unpack_border_kokkos(const int &n, const int &first,
                                              const DAT::tdual_xfloat_2d &buf,
                                              ExecutionSpace space) {
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
   while (first+n >= nmax) grow(0);
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
   if(space==Host) {
     struct AtomVecAngleKokkos_UnpackBorder<LMPHostType>
       f(buf.view<LMPHostType>(),h_x,h_tag,h_type,h_mask,h_molecule,first);
@@ -985,7 +985,7 @@ void AtomVecAngleKokkos::unpack_border(int n, int first, double *buf)
   last = first + n;
   for (i = first; i < last; i++) {
     if (i == nmax) grow(0);
-    modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
+    atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
     h_x(i,0) = buf[m++];
     h_x(i,1) = buf[m++];
     h_x(i,2) = buf[m++];
@@ -1011,7 +1011,7 @@ void AtomVecAngleKokkos::unpack_border_vel(int n, int first, double *buf)
   last = first + n;
   for (i = first; i < last; i++) {
     if (i == nmax) grow(0);
-    modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
+    atomKK->modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
     h_x(i,0) = buf[m++];
     h_x(i,1) = buf[m++];
     h_x(i,2) = buf[m++];
@@ -1413,7 +1413,7 @@ int AtomVecAngleKokkos::unpack_exchange(double *buf)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
            MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK |
            ANGLE_MASK | SPECIAL_MASK);
 
@@ -1488,7 +1488,7 @@ int AtomVecAngleKokkos::size_restart()
 
 int AtomVecAngleKokkos::pack_restart(int i, double *buf)
 {
-  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
             MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK |
             ANGLE_MASK | SPECIAL_MASK);
 
@@ -1542,7 +1542,7 @@ int AtomVecAngleKokkos::unpack_restart(double *buf)
     if (atom->nextra_store)
       memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
   }
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
                 MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK |
                 ANGLE_MASK | SPECIAL_MASK);
 
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index e3c1bee956..95e4ddd72b 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -62,8 +62,8 @@ void AtomVecAtomicKokkos::grow(int n)
   if (nmax < 0 || nmax > MAXSMALLINT)
     error->one(FLERR,"Per-processor system is too big");
 
-  sync(Device,ALL_MASK);
-  modified(Device,ALL_MASK);
+  atomKK->sync(Device,ALL_MASK);
+  atomKK->modified(Device,ALL_MASK);
 
   memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
   memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
@@ -75,7 +75,7 @@ void AtomVecAtomicKokkos::grow(int n)
   memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
 
   grow_reset();
-  sync(Host,ALL_MASK);
+  atomKK->sync(Host,ALL_MASK);
 
   if (atom->nextra_grow)
     for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
@@ -394,9 +394,9 @@ struct AtomVecAtomicKokkos_UnpackBorder {
 
 void AtomVecAtomicKokkos::unpack_border_kokkos(const int &n, const int &first,
                      const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) {
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK);
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK);
   while (first+n >= nmax) grow(0);
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK);
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK);
   if(space==Host) {
     struct AtomVecAtomicKokkos_UnpackBorder<LMPHostType> f(buf.view<LMPHostType>(),h_x,h_tag,h_type,h_mask,first);
     Kokkos::parallel_for(n,f);
@@ -416,7 +416,7 @@ void AtomVecAtomicKokkos::unpack_border(int n, int first, double *buf)
   last = first + n;
   for (i = first; i < last; i++) {
     if (i == nmax) grow(0);
-    modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK);
+    atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK);
     h_x(i,0) = buf[m++];
     h_x(i,1) = buf[m++];
     h_x(i,2) = buf[m++];
@@ -441,7 +441,7 @@ void AtomVecAtomicKokkos::unpack_border_vel(int n, int first, double *buf)
   last = first + n;
   for (i = first; i < last; i++) {
     if (i == nmax) grow(0);
-    modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK);
+    atomKK->modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK);
     h_x(i,0) = buf[m++];
     h_x(i,1) = buf[m++];
     h_x(i,2) = buf[m++];
@@ -669,7 +669,7 @@ int AtomVecAtomicKokkos::unpack_exchange(double *buf)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
            MASK_MASK | IMAGE_MASK);
 
   int m = 1;
@@ -721,7 +721,7 @@ int AtomVecAtomicKokkos::size_restart()
 
 int AtomVecAtomicKokkos::pack_restart(int i, double *buf)
 {
-  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
             MASK_MASK | IMAGE_MASK );
 
   int m = 1;
@@ -756,7 +756,7 @@ int AtomVecAtomicKokkos::unpack_restart(double *buf)
     if (atom->nextra_store)
       memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
   }
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
                 MASK_MASK | IMAGE_MASK );
 
   int m = 1;
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index 21768c6009..92311d5d09 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -65,8 +65,8 @@ void AtomVecBondKokkos::grow(int n)
   if (nmax < 0 || nmax > MAXSMALLINT)
     error->one(FLERR,"Per-processor system is too big");
 
-  sync(Device,ALL_MASK);
-  modified(Device,ALL_MASK);
+  atomKK->sync(Device,ALL_MASK);
+  atomKK->modified(Device,ALL_MASK);
 
   memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
   memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
@@ -85,7 +85,7 @@ void AtomVecBondKokkos::grow(int n)
   memoryKK->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,"atom:bond_atom");
 
   grow_reset();
-  sync(Host,ALL_MASK);
+  atomKK->sync(Host,ALL_MASK);
 
   if (atom->nextra_grow)
     for (int iextra = 0; iextra < atomKK->nextra_grow; iextra++)
@@ -469,9 +469,9 @@ struct AtomVecBondKokkos_UnpackBorder {
 void AtomVecBondKokkos::unpack_border_kokkos(const int &n, const int &first,
                                              const DAT::tdual_xfloat_2d &buf,
                                              ExecutionSpace space) {
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
   while (first+n >= nmax) grow(0);
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
   if(space==Host) {
     struct AtomVecBondKokkos_UnpackBorder<LMPHostType>
       f(buf.view<LMPHostType>(),h_x,h_tag,h_type,h_mask,h_molecule,first);
@@ -493,7 +493,7 @@ void AtomVecBondKokkos::unpack_border(int n, int first, double *buf)
   last = first + n;
   for (i = first; i < last; i++) {
     if (i == nmax) grow(0);
-    modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
+    atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
     h_x(i,0) = buf[m++];
     h_x(i,1) = buf[m++];
     h_x(i,2) = buf[m++];
@@ -519,7 +519,7 @@ void AtomVecBondKokkos::unpack_border_vel(int n, int first, double *buf)
   last = first + n;
   for (i = first; i < last; i++) {
     if (i == nmax) grow(0);
-    modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
+    atomKK->modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
     h_x(i,0) = buf[m++];
     h_x(i,1) = buf[m++];
     h_x(i,2) = buf[m++];
@@ -867,7 +867,7 @@ int AtomVecBondKokkos::unpack_exchange(double *buf)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
            MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | SPECIAL_MASK);
 
   int k;
@@ -935,7 +935,7 @@ int AtomVecBondKokkos::size_restart()
 
 int AtomVecBondKokkos::pack_restart(int i, double *buf)
 {
-  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
             MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | SPECIAL_MASK);
   int m = 1;
   buf[m++] = h_x(i,0);
@@ -979,7 +979,7 @@ int AtomVecBondKokkos::unpack_restart(double *buf)
     if (atom->nextra_store)
       memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
   }
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
            MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | SPECIAL_MASK);
   int m = 1;
   h_x(nlocal,0) = buf[m++];
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 933e029aa4..31a690f521 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -65,8 +65,8 @@ void AtomVecChargeKokkos::grow(int n)
   if (nmax < 0 || nmax > MAXSMALLINT)
     error->one(FLERR,"Per-processor system is too big");
 
-  sync(Device,ALL_MASK);
-  modified(Device,ALL_MASK);
+  atomKK->sync(Device,ALL_MASK);
+  atomKK->modified(Device,ALL_MASK);
 
   memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
   memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
@@ -80,7 +80,7 @@ void AtomVecChargeKokkos::grow(int n)
   memoryKK->grow_kokkos(atomKK->k_q,atomKK->q,nmax,"atom:q");
 
   grow_reset();
-  sync(Host,ALL_MASK);
+  atomKK->sync(Host,ALL_MASK);
 
   if (atom->nextra_grow)
     for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
@@ -495,7 +495,7 @@ void AtomVecChargeKokkos::unpack_border_kokkos(const int &n, const int &first,
       f(buf.view<LMPDeviceType>(),d_x,d_tag,d_type,d_mask,d_q,first);
     Kokkos::parallel_for(n,f);
   }
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK);
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -511,7 +511,7 @@ void AtomVecChargeKokkos::unpack_border(int n, int first, double *buf)
     if (i == nmax) {
       grow(0);
     }
-    modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK);
+    atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK);
     h_x(i,0) = buf[m++];
     h_x(i,1) = buf[m++];
     h_x(i,2) = buf[m++];
@@ -537,7 +537,7 @@ void AtomVecChargeKokkos::unpack_border_vel(int n, int first, double *buf)
   last = first + n;
   for (i = first; i < last; i++) {
     if (i == nmax) grow(0);
-    modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK);
+    atomKK->modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK);
     h_x(i,0) = buf[m++];
     h_x(i,1) = buf[m++];
     h_x(i,2) = buf[m++];
@@ -798,7 +798,7 @@ int AtomVecChargeKokkos::unpack_exchange(double *buf)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
            MASK_MASK | IMAGE_MASK | Q_MASK);
 
   int m = 1;
@@ -851,7 +851,7 @@ int AtomVecChargeKokkos::size_restart()
 
 int AtomVecChargeKokkos::pack_restart(int i, double *buf)
 {
-  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
             MASK_MASK | IMAGE_MASK | Q_MASK);
 
   int m = 1;
@@ -889,7 +889,7 @@ int AtomVecChargeKokkos::unpack_restart(double *buf)
       memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
   }
 
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
            MASK_MASK | IMAGE_MASK | Q_MASK);
 
   int m = 1;
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index 8da89a49ca..4034efee9e 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -67,8 +67,8 @@ void AtomVecDPDKokkos::grow(int n)
   if (nmax < 0 || nmax > MAXSMALLINT)
     error->one(FLERR,"Per-processor system is too big");
 
-  sync(Device,ALL_MASK);
-  modified(Device,ALL_MASK);
+  atomKK->sync(Device,ALL_MASK);
+  atomKK->modified(Device,ALL_MASK);
 
   memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
   memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
@@ -94,7 +94,7 @@ void AtomVecDPDKokkos::grow(int n)
       modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
 
   grow_reset();
-  sync(Host,ALL_MASK);
+  atomKK->sync(Host,ALL_MASK);
 }
 
 /* ----------------------------------------------------------------------
@@ -159,7 +159,7 @@ void AtomVecDPDKokkos::grow_reset()
 
 void AtomVecDPDKokkos::copy(int i, int j, int delflag)
 {
-  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
             MASK_MASK | IMAGE_MASK | DPDTHETA_MASK |
             UCG_MASK | UCGNEW_MASK |
             UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);
@@ -185,7 +185,7 @@ void AtomVecDPDKokkos::copy(int i, int j, int delflag)
     for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
       modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);
 
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
                 MASK_MASK | IMAGE_MASK | DPDTHETA_MASK |
                 UCG_MASK | UCGNEW_MASK |
                 UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);
@@ -269,7 +269,7 @@ int AtomVecDPDKokkos::pack_comm_kokkos(const int &n,
   // Choose correct forward PackComm kernel
 
   if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    atomKK->sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
         struct AtomVecDPDKokkos_PackComm<LMPHostType,1,1> f(atomKK->k_x,
@@ -304,7 +304,7 @@ int AtomVecDPDKokkos::pack_comm_kokkos(const int &n,
       }
     }
   } else {
-    sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    atomKK->sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
         struct AtomVecDPDKokkos_PackComm<LMPDeviceType,1,1> f(atomKK->k_x,
@@ -411,8 +411,8 @@ struct AtomVecDPDKokkos_PackCommSelf {
 int AtomVecDPDKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap,
                                                                                 const int nfirst, const int &pbc_flag, const int* const pbc) {
   if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
-    modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    atomKK->sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    atomKK->modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
       struct AtomVecDPDKokkos_PackCommSelf<LMPHostType,1,1> f(atomKK->k_x,
@@ -447,8 +447,8 @@ int AtomVecDPDKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list
       }
     }
   } else {
-    sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
-    modified(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    atomKK->sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    atomKK->modified(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
       struct AtomVecDPDKokkos_PackCommSelf<LMPDeviceType,1,1> f(atomKK->k_x,
@@ -529,15 +529,15 @@ struct AtomVecDPDKokkos_UnpackComm {
 void AtomVecDPDKokkos::unpack_comm_kokkos(const int &n, const int &first,
     const DAT::tdual_xfloat_2d &buf ) {
   if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
-    modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    atomKK->sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    atomKK->modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
     struct AtomVecDPDKokkos_UnpackComm<LMPHostType> f(atomKK->k_x,
     atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
     buf,first);
     Kokkos::parallel_for(n,f);
   } else {
-    sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
-    modified(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    atomKK->sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    atomKK->modified(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
     struct AtomVecDPDKokkos_UnpackComm<LMPDeviceType> f(atomKK->k_x,
     atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
     buf,first);
@@ -553,7 +553,7 @@ int AtomVecDPDKokkos::pack_comm(int n, int *list, double *buf,
   int i,j,m;
   double dx,dy,dz;
 
-  sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+  atomKK->sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
 
   m = 0;
   if (pbc_flag == 0) {
@@ -599,7 +599,7 @@ int AtomVecDPDKokkos::pack_comm_vel(int n, int *list, double *buf,
   int i,j,m;
   double dx,dy,dz,dvx,dvy,dvz;
 
-  sync(Host,X_MASK|V_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+  atomKK->sync(Host,X_MASK|V_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
 
   m = 0;
   if (pbc_flag == 0) {
@@ -686,7 +686,7 @@ void AtomVecDPDKokkos::unpack_comm(int n, int first, double *buf)
     h_uChem[i] = buf[m++];
   }
 
-  modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+  atomKK->modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -710,7 +710,7 @@ void AtomVecDPDKokkos::unpack_comm_vel(int n, int first, double *buf)
     h_uChem[i] = buf[m++];
   }
 
-  modified(Host,X_MASK|V_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+  atomKK->modified(Host,X_MASK|V_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -718,7 +718,7 @@ void AtomVecDPDKokkos::unpack_comm_vel(int n, int first, double *buf)
 int AtomVecDPDKokkos::pack_reverse(int n, int first, double *buf)
 {
   if(n > 0)
-    sync(Host,F_MASK);
+    atomKK->sync(Host,F_MASK);
 
   int m = 0;
   const int last = first + n;
@@ -735,8 +735,8 @@ int AtomVecDPDKokkos::pack_reverse(int n, int first, double *buf)
 void AtomVecDPDKokkos::unpack_reverse(int n, int *list, double *buf)
 {
   if(n > 0) {
-    sync(Host,F_MASK);
-    modified(Host,F_MASK);
+    atomKK->sync(Host,F_MASK);
+    atomKK->modified(Host,F_MASK);
   }
 
   int m = 0;
@@ -820,7 +820,7 @@ int AtomVecDPDKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DA
 {
   X_FLOAT dx,dy,dz;
 
-  sync(space,ALL_MASK);
+  atomKK->sync(space,ALL_MASK);
 
   if (pbc_flag != 0) {
     if (domain->triclinic == 0) {
@@ -877,7 +877,7 @@ int AtomVecDPDKokkos::pack_border(int n, int *list, double *buf,
   int i,j,m;
   double dx,dy,dz;
 
-  sync(Host,ALL_MASK);
+  atomKK->sync(Host,ALL_MASK);
 
   m = 0;
   if (pbc_flag == 0) {
@@ -938,7 +938,7 @@ int AtomVecDPDKokkos::pack_border_vel(int n, int *list, double *buf,
   int i,j,m;
   double dx,dy,dz,dvx,dvy,dvz;
 
-  sync(Host,ALL_MASK);
+  atomKK->sync(Host,ALL_MASK);
 
   m = 0;
   if (pbc_flag == 0) {
@@ -1033,7 +1033,7 @@ int AtomVecDPDKokkos::pack_comm_hybrid(int n, int *list, double *buf)
 {
   int i,j,m;
 
-  sync(Host,DPDTHETA_MASK | UCOND_MASK |
+  atomKK->sync(Host,DPDTHETA_MASK | UCOND_MASK |
             UMECH_MASK | UCHEM_MASK);
 
   m = 0;
@@ -1053,7 +1053,7 @@ int AtomVecDPDKokkos::pack_border_hybrid(int n, int *list, double *buf)
 {
   int i,j,m;
 
-  sync(Host,DPDTHETA_MASK | UCOND_MASK |
+  atomKK->sync(Host,DPDTHETA_MASK | UCOND_MASK |
             UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
 
   m = 0;
@@ -1128,11 +1128,11 @@ struct AtomVecDPDKokkos_UnpackBorder {
 
 void AtomVecDPDKokkos::unpack_border_kokkos(const int &n, const int &first,
                      const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) {
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
                  DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK|
                  UCG_MASK|UCGNEW_MASK);
   while (first+n >= nmax) grow(0);
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
                  DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK|
                  UCG_MASK|UCGNEW_MASK|DVECTOR_MASK);
   if(space==Host) {
@@ -1180,7 +1180,7 @@ void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf)
       m += modify->fix[atom->extra_border[iextra]]->
         unpack_border(n,first,&buf[m]);
 
-  modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
+  atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
                 DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK|
                 UCG_MASK|UCGNEW_MASK|DVECTOR_MASK);
 }
@@ -1218,7 +1218,7 @@ void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf)
       m += modify->fix[atom->extra_border[iextra]]->
         unpack_border(n,first,&buf[m]);
 
-  modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
+  atomKK->modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
                 DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK|
                 UCG_MASK|UCGNEW_MASK|DVECTOR_MASK);
 }
@@ -1238,7 +1238,7 @@ int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf)
     h_uChem(i) = buf[m++];
   }
 
-  modified(Host,DPDTHETA_MASK | UCOND_MASK |
+  atomKK->modified(Host,DPDTHETA_MASK | UCOND_MASK |
                 UMECH_MASK | UCHEM_MASK );
 
   return m;
@@ -1261,7 +1261,7 @@ int AtomVecDPDKokkos::unpack_border_hybrid(int n, int first, double *buf)
     h_uCGnew(i) = buf[m++];
   }
 
-  modified(Host,DPDTHETA_MASK | UCOND_MASK |
+  atomKK->modified(Host,DPDTHETA_MASK | UCOND_MASK |
                 UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
 
   return m;
@@ -1385,7 +1385,7 @@ int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d
     int newsize = nsend*17/k_buf.view<LMPHostType>().extent(1)+1;
     k_buf.resize(newsize,k_buf.view<LMPHostType>().extent(1));
   }
-  sync(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
              MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK |
              UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK |
              DVECTOR_MASK);
@@ -1403,7 +1403,7 @@ int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d
 
 int AtomVecDPDKokkos::pack_exchange(int i, double *buf)
 {
-  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
             MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK |
             UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK |
             DVECTOR_MASK);
@@ -1519,7 +1519,7 @@ int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nre
     k_count.sync<LMPHostType>();
   }
 
-  modified(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
                  MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK |
                  UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK |
                  DVECTOR_MASK);
@@ -1557,7 +1557,7 @@ int AtomVecDPDKokkos::unpack_exchange(double *buf)
       m += modify->fix[atom->extra_grow[iextra]]->
         unpack_exchange(nlocal,&buf[m]);
 
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
            MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK |
            UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK |
            DVECTOR_MASK);
@@ -1594,7 +1594,7 @@ int AtomVecDPDKokkos::size_restart()
 
 int AtomVecDPDKokkos::pack_restart(int i, double *buf)
 {
-  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
             MASK_MASK | IMAGE_MASK | DPDTHETA_MASK |
             UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);
 
@@ -1659,7 +1659,7 @@ int AtomVecDPDKokkos::unpack_restart(double *buf)
     for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
   }
 
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
                 MASK_MASK | IMAGE_MASK | DPDTHETA_MASK |
                 UCG_MASK | UCGNEW_MASK |
                 UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index c07f3e0381..034da88f73 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -65,8 +65,8 @@ void AtomVecFullKokkos::grow(int n)
   if (nmax < 0 || nmax > MAXSMALLINT)
     error->one(FLERR,"Per-processor system is too big");
 
-  sync(Device,ALL_MASK);
-  modified(Device,ALL_MASK);
+  atomKK->sync(Device,ALL_MASK);
+  atomKK->modified(Device,ALL_MASK);
 
   memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
   memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
@@ -124,7 +124,7 @@ void AtomVecFullKokkos::grow(int n)
                       atomKK->improper_per_atom,"atom:improper_atom4");
 
   grow_reset();
-  sync(Host,ALL_MASK);
+  atomKK->sync(Host,ALL_MASK);
 
   if (atom->nextra_grow)
     for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
@@ -609,9 +609,9 @@ struct AtomVecFullKokkos_UnpackBorder {
 void AtomVecFullKokkos::unpack_border_kokkos(const int &n, const int &first,
                                                   const DAT::tdual_xfloat_2d &buf,
                                                   ExecutionSpace space) {
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK|MOLECULE_MASK);
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK|MOLECULE_MASK);
   while (first+n >= nmax) grow(0);
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK|MOLECULE_MASK);
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK|MOLECULE_MASK);
   if(space==Host) {
     struct AtomVecFullKokkos_UnpackBorder<LMPHostType>
       f(buf.view<LMPHostType>(),h_x,h_tag,h_type,h_mask,h_q,h_molecule,first);
@@ -633,7 +633,7 @@ void AtomVecFullKokkos::unpack_border(int n, int first, double *buf)
   last = first + n;
   for (i = first; i < last; i++) {
     if (i == nmax) grow(0);
-    modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK|MOLECULE_MASK);
+    atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK|MOLECULE_MASK);
     h_x(i,0) = buf[m++];
     h_x(i,1) = buf[m++];
     h_x(i,2) = buf[m++];
@@ -660,7 +660,7 @@ void AtomVecFullKokkos::unpack_border_vel(int n, int first, double *buf)
   last = first + n;
   for (i = first; i < last; i++) {
     if (i == nmax) grow(0);
-    modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK|MOLECULE_MASK);
+    atomKK->modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK|MOLECULE_MASK);
     h_x(i,0) = buf[m++];
     h_x(i,1) = buf[m++];
     h_x(i,2) = buf[m++];
@@ -1205,7 +1205,7 @@ int AtomVecFullKokkos::unpack_exchange(double *buf)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
            MASK_MASK | IMAGE_MASK | Q_MASK | MOLECULE_MASK | BOND_MASK |
            ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK | SPECIAL_MASK);
 
@@ -1298,7 +1298,7 @@ int AtomVecFullKokkos::size_restart()
 
 int AtomVecFullKokkos::pack_restart(int i, double *buf)
 {
-  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
        MASK_MASK | IMAGE_MASK | Q_MASK | MOLECULE_MASK | BOND_MASK |
        ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK | SPECIAL_MASK);
 
@@ -1371,10 +1371,10 @@ int AtomVecFullKokkos::unpack_restart(double *buf)
     if (atom->nextra_store)
       memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
   }
-  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
        MASK_MASK | IMAGE_MASK | Q_MASK | MOLECULE_MASK | BOND_MASK |
        ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK | SPECIAL_MASK);
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
            MASK_MASK | IMAGE_MASK | Q_MASK | MOLECULE_MASK | BOND_MASK |
            ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK | SPECIAL_MASK);
 
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
index ce36f59053..03cbe1ee5e 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
@@ -307,7 +307,7 @@ int AtomVecHybridKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int
 int AtomVecHybridKokkos::pack_comm(int n, int *list, double *buf,
                              int pbc_flag, int *pbc)
 {
-  sync(Host,X_MASK);
+  atomKK->sync(Host,X_MASK);
 
   int i,j,k,m;
   double dx,dy,dz;
@@ -351,7 +351,7 @@ int AtomVecHybridKokkos::pack_comm(int n, int *list, double *buf,
 int AtomVecHybridKokkos::pack_comm_vel(int n, int *list, double *buf,
                                  int pbc_flag, int *pbc)
 {
-  sync(Host,X_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
+  atomKK->sync(Host,X_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
 
   int i,j,k,m;
   double dx,dy,dz,dvx,dvy,dvz;
@@ -463,7 +463,7 @@ void AtomVecHybridKokkos::unpack_comm(int n, int first, double *buf)
     h_x(i,2) = buf[m++];
   }
 
-  modified(Host,X_MASK);
+  atomKK->modified(Host,X_MASK);
 
   // unpack sub-style contributions as contiguous chunks
 
@@ -500,7 +500,7 @@ void AtomVecHybridKokkos::unpack_comm_vel(int n, int first, double *buf)
     }
   }
 
-  modified(Host,X_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
+  atomKK->modified(Host,X_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
 
   // unpack sub-style contributions as contiguous chunks
 
@@ -512,7 +512,7 @@ void AtomVecHybridKokkos::unpack_comm_vel(int n, int first, double *buf)
 
 int AtomVecHybridKokkos::pack_reverse(int n, int first, double *buf)
 {
-  sync(Host,F_MASK);
+  atomKK->sync(Host,F_MASK);
 
   int i,k,m,last;
 
@@ -546,7 +546,7 @@ void AtomVecHybridKokkos::unpack_reverse(int n, int *list, double *buf)
     h_f(j,2) += buf[m++];
   }
 
-  modified(Host,F_MASK);
+  atomKK->modified(Host,F_MASK);
 
   // unpack sub-style contributions as contiguous chunks
 
@@ -559,7 +559,7 @@ void AtomVecHybridKokkos::unpack_reverse(int n, int *list, double *buf)
 int AtomVecHybridKokkos::pack_border(int n, int *list, double *buf,
                                int pbc_flag, int *pbc)
 {
-  sync(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK);
+  atomKK->sync(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK);
 
   int i,j,k,m;
   double dx,dy,dz;
@@ -613,7 +613,7 @@ int AtomVecHybridKokkos::pack_border(int n, int *list, double *buf,
 int AtomVecHybridKokkos::pack_border_vel(int n, int *list, double *buf,
                                    int pbc_flag, int *pbc)
 {
-  sync(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
+  atomKK->sync(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
   int i,j,k,m;
   double dx,dy,dz,dvx,dvy,dvz;
   int omega_flag = atom->omega_flag;
@@ -741,7 +741,7 @@ void AtomVecHybridKokkos::unpack_border(int n, int first, double *buf)
     h_mask[i] = (int) ubuf(buf[m++]).i;
   }
 
-  modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK);
+  atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK);
 
   // unpack sub-style contributions as contiguous chunks
 
@@ -787,7 +787,7 @@ void AtomVecHybridKokkos::unpack_border_vel(int n, int first, double *buf)
     }
   }
 
-  modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
+  atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
 
   // unpack sub-style contributions as contiguous chunks
 
@@ -969,7 +969,7 @@ void AtomVecHybridKokkos::create_atom(int itype, double *coord)
 
 void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **values)
 {
-  sync(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
+  atomKK->sync(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
 
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
@@ -1000,7 +1000,7 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val
     h_angmom(nlocal,2) = 0.0;
   }
 
-  modified(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
+  atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
 
   // each sub-style parses sub-style specific values
 
@@ -1017,13 +1017,13 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val
 
 void AtomVecHybridKokkos::data_vel(int m, char **values)
 {
-  sync(Host,V_MASK);
+  atomKK->sync(Host,V_MASK);
 
   h_v(m,0) = atof(values[0]);
   h_v(m,1) = atof(values[1]);
   h_v(m,2) = atof(values[2]);
 
-  modified(Host,V_MASK);
+  atomKK->modified(Host,V_MASK);
 
   // each sub-style parses sub-style specific values
 
@@ -1038,7 +1038,7 @@ void AtomVecHybridKokkos::data_vel(int m, char **values)
 
 void AtomVecHybridKokkos::pack_data(double **buf)
 {
-  sync(Host,TAG_MASK|TYPE_MASK|X_MASK);
+  atomKK->sync(Host,TAG_MASK|TYPE_MASK|X_MASK);
 
   int k,m;
 
@@ -1089,7 +1089,7 @@ void AtomVecHybridKokkos::write_data(FILE *fp, int n, double **buf)
 
 void AtomVecHybridKokkos::pack_vel(double **buf)
 {
-  sync(Host,V_MASK);
+  atomKK->sync(Host,V_MASK);
 
   int k,m;
 
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index f832cddce2..9ac8ecd264 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -65,8 +65,8 @@ void AtomVecMolecularKokkos::grow(int n)
   if (nmax < 0 || nmax > MAXSMALLINT)
     error->one(FLERR,"Per-processor system is too big");
 
-  sync(Device,ALL_MASK);
-  modified(Device,ALL_MASK);
+  atomKK->sync(Device,ALL_MASK);
+  atomKK->modified(Device,ALL_MASK);
 
   memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
   memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
@@ -122,7 +122,7 @@ void AtomVecMolecularKokkos::grow(int n)
                       atomKK->improper_per_atom,"atom:improper_atom4");
 
   grow_reset();
-  sync(Host,ALL_MASK);
+  atomKK->sync(Host,ALL_MASK);
 
   if (atom->nextra_grow)
     for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
@@ -362,7 +362,7 @@ int AtomVecMolecularKokkos::pack_comm_kokkos(const int &n,
   // Choose correct forward PackComm kernel
 
   if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
+    atomKK->sync(Host,X_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
         struct AtomVecMolecularKokkos_PackComm<LMPHostType,1,1>
@@ -389,7 +389,7 @@ int AtomVecMolecularKokkos::pack_comm_kokkos(const int &n,
       }
     }
   } else {
-    sync(Device,X_MASK);
+    atomKK->sync(Device,X_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
         struct AtomVecMolecularKokkos_PackComm<LMPDeviceType,1,1>
@@ -478,8 +478,8 @@ int AtomVecMolecularKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d
                                            const int nfirst, const int &pbc_flag,
                                            const int* const pbc) {
   if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    modified(Host,X_MASK);
+    atomKK->sync(Host,X_MASK);
+    atomKK->modified(Host,X_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
       struct AtomVecMolecularKokkos_PackCommSelf<LMPHostType,1,1>
@@ -506,8 +506,8 @@ int AtomVecMolecularKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d
       }
     }
   } else {
-    sync(Device,X_MASK);
-    modified(Device,X_MASK);
+    atomKK->sync(Device,X_MASK);
+    atomKK->modified(Device,X_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
       struct AtomVecMolecularKokkos_PackCommSelf<LMPDeviceType,1,1>
@@ -566,13 +566,13 @@ struct AtomVecMolecularKokkos_UnpackComm {
 void AtomVecMolecularKokkos::unpack_comm_kokkos(const int &n, const int &first,
     const DAT::tdual_xfloat_2d &buf ) {
   if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    modified(Host,X_MASK);
+    atomKK->sync(Host,X_MASK);
+    atomKK->modified(Host,X_MASK);
     struct AtomVecMolecularKokkos_UnpackComm<LMPHostType> f(atomKK->k_x,buf,first);
     Kokkos::parallel_for(n,f);
   } else {
-    sync(Device,X_MASK);
-    modified(Device,X_MASK);
+    atomKK->sync(Device,X_MASK);
+    atomKK->modified(Device,X_MASK);
     struct AtomVecMolecularKokkos_UnpackComm<LMPDeviceType> f(atomKK->k_x,buf,first);
     Kokkos::parallel_for(n,f);
   }
@@ -715,7 +715,7 @@ void AtomVecMolecularKokkos::unpack_comm_vel(int n, int first, double *buf)
 int AtomVecMolecularKokkos::pack_reverse(int n, int first, double *buf)
 {
   if(n > 0)
-    sync(Host,F_MASK);
+    atomKK->sync(Host,F_MASK);
 
   int m = 0;
   const int last = first + n;
@@ -732,7 +732,7 @@ int AtomVecMolecularKokkos::pack_reverse(int n, int first, double *buf)
 void AtomVecMolecularKokkos::unpack_reverse(int n, int *list, double *buf)
 {
   if(n > 0)
-    modified(Host,F_MASK);
+    atomKK->modified(Host,F_MASK);
 
   int m = 0;
   for (int i = 0; i < n; i++) {
@@ -1033,9 +1033,9 @@ struct AtomVecMolecularKokkos_UnpackBorder {
 void AtomVecMolecularKokkos::unpack_border_kokkos(const int &n, const int &first,
                                                   const DAT::tdual_xfloat_2d &buf,
                                                   ExecutionSpace space) {
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
   while (first+n >= nmax) grow(0);
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
   if(space==Host) {
     struct AtomVecMolecularKokkos_UnpackBorder<LMPHostType>
       f(buf.view<LMPHostType>(),h_x,h_tag,h_type,h_mask,h_molecule,first);
@@ -1057,7 +1057,7 @@ void AtomVecMolecularKokkos::unpack_border(int n, int first, double *buf)
   last = first + n;
   for (i = first; i < last; i++) {
     if (i == nmax) grow(0);
-    modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
+    atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
     h_x(i,0) = buf[m++];
     h_x(i,1) = buf[m++];
     h_x(i,2) = buf[m++];
@@ -1083,7 +1083,7 @@ void AtomVecMolecularKokkos::unpack_border_vel(int n, int first, double *buf)
   last = first + n;
   for (i = first; i < last; i++) {
     if (i == nmax) grow(0);
-    modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
+    atomKK->modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
     h_x(i,0) = buf[m++];
     h_x(i,1) = buf[m++];
     h_x(i,2) = buf[m++];
@@ -1616,7 +1616,7 @@ int AtomVecMolecularKokkos::unpack_exchange(double *buf)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
            MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK |
            ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK | SPECIAL_MASK);
 
@@ -1708,7 +1708,7 @@ int AtomVecMolecularKokkos::size_restart()
 
 int AtomVecMolecularKokkos::pack_restart(int i, double *buf)
 {
-  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
        MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK |
        ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK | SPECIAL_MASK);
 
@@ -1781,7 +1781,7 @@ int AtomVecMolecularKokkos::unpack_restart(double *buf)
       memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
   }
 
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
            MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK |
            ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK | SPECIAL_MASK);
 
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index 17c2e8d804..9e8388488f 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -100,8 +100,8 @@ void AtomVecSphereKokkos::grow(int n)
   if (nmax < 0 || nmax > MAXSMALLINT)
     error->one(FLERR,"Per-processor system is too big");
 
-  sync(Device,ALL_MASK);
-  modified(Device,ALL_MASK);
+  atomKK->sync(Device,ALL_MASK);
+  atomKK->modified(Device,ALL_MASK);
 
   memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
   memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
@@ -121,7 +121,7 @@ void AtomVecSphereKokkos::grow(int n)
       modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
 
   grow_reset();
-  sync(Host,ALL_MASK);
+  atomKK->sync(Host,ALL_MASK);
 }
 
 /* ----------------------------------------------------------------------
@@ -173,7 +173,7 @@ void AtomVecSphereKokkos::grow_reset()
 
 void AtomVecSphereKokkos::copy(int i, int j, int delflag)
 {
-  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
             MASK_MASK | IMAGE_MASK | RADIUS_MASK |
             RMASS_MASK | OMEGA_MASK);
 
@@ -198,7 +198,7 @@ void AtomVecSphereKokkos::copy(int i, int j, int delflag)
     for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
       modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);
 
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
                 MASK_MASK | IMAGE_MASK | RADIUS_MASK |
                 RMASS_MASK | OMEGA_MASK);
 }
@@ -278,7 +278,7 @@ int AtomVecSphereKokkos::pack_comm_kokkos(
   // Check whether to always run forward communication on the host
   // Choose correct forward PackComm kernel
   if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK);
+    atomKK->sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
         struct AtomVecSphereKokkos_PackComm<LMPHostType,1,1> f(
@@ -317,7 +317,7 @@ int AtomVecSphereKokkos::pack_comm_kokkos(
       }
     }
   } else {
-    sync(Device,X_MASK|RADIUS_MASK|RMASS_MASK);
+    atomKK->sync(Device,X_MASK|RADIUS_MASK|RMASS_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
         struct AtomVecSphereKokkos_PackComm<LMPDeviceType,1,1> f(
@@ -465,7 +465,7 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos(
   const int* const pbc)
 {
   if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
+    atomKK->sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
     if(pbc_flag) {
       if(deform_vremap) {
         if(domain->triclinic) {
@@ -596,7 +596,7 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos(
       }
     }
   } else {
-    sync(Device,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
+    atomKK->sync(Device,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
     if(pbc_flag) {
       if(deform_vremap) {
         if(domain->triclinic) {
@@ -796,8 +796,8 @@ int AtomVecSphereKokkos::pack_comm_self(
   if (radvary == 0)
     return AtomVecKokkos::pack_comm_self(n,list,iswap,nfirst,pbc_flag,pbc);
   if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK);
-    modified(Host,X_MASK|RADIUS_MASK|RMASS_MASK);
+    atomKK->sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK);
+    atomKK->modified(Host,X_MASK|RADIUS_MASK|RMASS_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
 	struct AtomVecSphereKokkos_PackCommSelf<LMPHostType,1,1> f(
@@ -836,8 +836,8 @@ int AtomVecSphereKokkos::pack_comm_self(
       }
     }
   } else {
-    sync(Device,X_MASK|RADIUS_MASK|RMASS_MASK);
-    modified(Device,X_MASK|RADIUS_MASK|RMASS_MASK);
+    atomKK->sync(Device,X_MASK|RADIUS_MASK|RMASS_MASK);
+    atomKK->modified(Device,X_MASK|RADIUS_MASK|RMASS_MASK);
     if(pbc_flag) {
       if(domain->triclinic) {
 	struct AtomVecSphereKokkos_PackCommSelf<LMPDeviceType,1,1> f(
@@ -927,14 +927,14 @@ void AtomVecSphereKokkos::unpack_comm_kokkos(
     return;
   }
   if(commKK->forward_comm_on_host) {
-    modified(Host,X_MASK|RADIUS_MASK|RMASS_MASK);
+    atomKK->modified(Host,X_MASK|RADIUS_MASK|RMASS_MASK);
     struct AtomVecSphereKokkos_UnpackComm<LMPHostType> f(
       atomKK->k_x,
       atomKK->k_radius,atomKK->k_rmass,
       buf,first);
     Kokkos::parallel_for(n,f);
   } else {
-    modified(Device,X_MASK|RADIUS_MASK|RMASS_MASK);
+    atomKK->modified(Device,X_MASK|RADIUS_MASK|RMASS_MASK);
     struct AtomVecSphereKokkos_UnpackComm<LMPDeviceType> f(
       atomKK->k_x,
       atomKK->k_radius,atomKK->k_rmass,
@@ -999,7 +999,7 @@ void AtomVecSphereKokkos::unpack_comm_vel_kokkos(
   const int &n, const int &first,
   const DAT::tdual_xfloat_2d &buf ) {
   if(commKK->forward_comm_on_host) {
-    modified(Host,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
+    atomKK->modified(Host,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
     if (radvary == 0) {
       struct AtomVecSphereKokkos_UnpackCommVel<LMPHostType,0> f(
         atomKK->k_x,
@@ -1016,7 +1016,7 @@ void AtomVecSphereKokkos::unpack_comm_vel_kokkos(
       Kokkos::parallel_for(n,f);
     }
   } else {
-    modified(Device,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
+    atomKK->modified(Device,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
     if (radvary == 0) {
       struct AtomVecSphereKokkos_UnpackCommVel<LMPDeviceType,0> f(
         atomKK->k_x,
@@ -1045,7 +1045,7 @@ int AtomVecSphereKokkos::pack_comm(int n, int *list, double *buf,
 
   if (radvary == 0) {
     // Not sure if we need to call sync for X here
-    sync(Host,X_MASK);
+    atomKK->sync(Host,X_MASK);
     m = 0;
     if (pbc_flag == 0) {
       for (i = 0; i < n; i++) {
@@ -1072,7 +1072,7 @@ int AtomVecSphereKokkos::pack_comm(int n, int *list, double *buf,
       }
     }
   } else {
-    sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK);
+    atomKK->sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK);
     m = 0;
     if (pbc_flag == 0) {
       for (i = 0; i < n; i++) {
@@ -1116,7 +1116,7 @@ int AtomVecSphereKokkos::pack_comm_vel(int n, int *list, double *buf,
   double dx,dy,dz,dvx,dvy,dvz;
 
   if (radvary == 0) {
-    sync(Host,X_MASK|V_MASK|OMEGA_MASK);
+    atomKK->sync(Host,X_MASK|V_MASK|OMEGA_MASK);
     m = 0;
     if (pbc_flag == 0) {
       for (i = 0; i < n; i++) {
@@ -1179,7 +1179,7 @@ int AtomVecSphereKokkos::pack_comm_vel(int n, int *list, double *buf,
       }
     }
   } else {
-    sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
+    atomKK->sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
     m = 0;
     if (pbc_flag == 0) {
       for (i = 0; i < n; i++) {
@@ -1258,7 +1258,7 @@ int AtomVecSphereKokkos::pack_comm_hybrid(int n, int *list, double *buf)
 {
   if (radvary == 0) return 0;
 
-  sync(Host,RADIUS_MASK|RMASS_MASK);
+  atomKK->sync(Host,RADIUS_MASK|RMASS_MASK);
 
   int m = 0;
   for (int i = 0; i < n; i++) {
@@ -1281,7 +1281,7 @@ void AtomVecSphereKokkos::unpack_comm(int n, int first, double *buf)
       h_x(i,1) = buf[m++];
       h_x(i,2) = buf[m++];
     }
-    modified(Host,X_MASK);
+    atomKK->modified(Host,X_MASK);
   } else {
     int m = 0;
     const int last = first + n;
@@ -1292,7 +1292,7 @@ void AtomVecSphereKokkos::unpack_comm(int n, int first, double *buf)
       h_radius[i] = buf[m++];
       h_rmass[i] = buf[m++];
     }
-    modified(Host,X_MASK|RADIUS_MASK|RMASS_MASK);
+    atomKK->modified(Host,X_MASK|RADIUS_MASK|RMASS_MASK);
   }
 }
 
@@ -1314,7 +1314,7 @@ void AtomVecSphereKokkos::unpack_comm_vel(int n, int first, double *buf)
       h_omega(i,1) = buf[m++];
       h_omega(i,2) = buf[m++];
     }
-    modified(Host,X_MASK|V_MASK|OMEGA_MASK);
+    atomKK->modified(Host,X_MASK|V_MASK|OMEGA_MASK);
   } else {
     int m = 0;
     const int last = first + n;
@@ -1331,7 +1331,7 @@ void AtomVecSphereKokkos::unpack_comm_vel(int n, int first, double *buf)
       h_omega(i,1) = buf[m++];
       h_omega(i,2) = buf[m++];
     }
-    modified(Host,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
+    atomKK->modified(Host,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
   }
 }
 
@@ -1347,7 +1347,7 @@ int AtomVecSphereKokkos::unpack_comm_hybrid(int n, int first, double *buf)
     h_radius[i] = buf[m++];
     h_rmass[i] = buf[m++];
   }
-  modified(Host,RADIUS_MASK|RMASS_MASK);
+  atomKK->modified(Host,RADIUS_MASK|RMASS_MASK);
   return m;
 }
 
@@ -1356,7 +1356,7 @@ int AtomVecSphereKokkos::unpack_comm_hybrid(int n, int first, double *buf)
 int AtomVecSphereKokkos::pack_reverse(int n, int first, double *buf)
 {
   if(n > 0)
-    sync(Host,F_MASK|TORQUE_MASK);
+    atomKK->sync(Host,F_MASK|TORQUE_MASK);
 
   int m = 0;
   const int last = first + n;
@@ -1376,7 +1376,7 @@ int AtomVecSphereKokkos::pack_reverse(int n, int first, double *buf)
 int AtomVecSphereKokkos::pack_reverse_hybrid(int n, int first, double *buf)
 {
   if(n > 0)
-    sync(Host,TORQUE_MASK);
+    atomKK->sync(Host,TORQUE_MASK);
 
   int m = 0;
   const int last = first + n;
@@ -1393,7 +1393,7 @@ int AtomVecSphereKokkos::pack_reverse_hybrid(int n, int first, double *buf)
 void AtomVecSphereKokkos::unpack_reverse(int n, int *list, double *buf)
 {
   if(n > 0) {
-    modified(Host,F_MASK|TORQUE_MASK);
+    atomKK->modified(Host,F_MASK|TORQUE_MASK);
   }
 
   int m = 0;
@@ -1413,7 +1413,7 @@ void AtomVecSphereKokkos::unpack_reverse(int n, int *list, double *buf)
 int AtomVecSphereKokkos::unpack_reverse_hybrid(int n, int *list, double *buf)
 {
   if(n > 0) {
-    modified(Host,TORQUE_MASK);
+    atomKK->modified(Host,TORQUE_MASK);
   }
 
   int m = 0;
@@ -1493,7 +1493,7 @@ int AtomVecSphereKokkos::pack_border_kokkos(
   X_FLOAT dx,dy,dz;
 
   // This was in atom_vec_dpd_kokkos but doesn't appear in any other atom_vec
-  sync(space,ALL_MASK);
+  atomKK->sync(space,ALL_MASK);
 
   if (pbc_flag != 0) {
     if (domain->triclinic == 0) {
@@ -1550,7 +1550,7 @@ int AtomVecSphereKokkos::pack_border(
   int i,j,m;
   double dx,dy,dz;
 
-  sync(Host,ALL_MASK);
+  atomKK->sync(Host,ALL_MASK);
 
   m = 0;
   if (pbc_flag == 0) {
@@ -1687,7 +1687,7 @@ int AtomVecSphereKokkos::pack_border_vel_kokkos(
   X_FLOAT dvx=0,dvy=0,dvz=0;
 
   // This was in atom_vec_dpd_kokkos but doesn't appear in any other atom_vec
-  sync(space,ALL_MASK);
+  atomKK->sync(space,ALL_MASK);
 
   if (pbc_flag != 0) {
     if (domain->triclinic == 0) {
@@ -1777,7 +1777,7 @@ int AtomVecSphereKokkos::pack_border_vel(int n, int *list, double *buf,
   int i,j,m;
   double dx,dy,dz,dvx,dvy,dvz;
 
-  sync(Host,ALL_MASK);
+  atomKK->sync(Host,ALL_MASK);
 
   m = 0;
   if (pbc_flag == 0) {
@@ -1867,7 +1867,7 @@ int AtomVecSphereKokkos::pack_border_vel(int n, int *list, double *buf,
 
 int AtomVecSphereKokkos::pack_border_hybrid(int n, int *list, double *buf)
 {
-  sync(Host,RADIUS_MASK|RMASS_MASK);
+  atomKK->sync(Host,RADIUS_MASK|RMASS_MASK);
 
   int m = 0;
   for (int i = 0; i < n; i++) {
@@ -1943,7 +1943,7 @@ void AtomVecSphereKokkos::unpack_border_kokkos(const int &n, const int &first,
     Kokkos::parallel_for(n,f);
   }
 
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
 	         RADIUS_MASK|RMASS_MASK);
 }
 
@@ -1970,7 +1970,7 @@ void AtomVecSphereKokkos::unpack_border(int n, int first, double *buf)
       m += modify->fix[atom->extra_border[iextra]]->
         unpack_border(n,first,&buf[m]);
 
-  modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|RADIUS_MASK|RMASS_MASK);
+  atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|RADIUS_MASK|RMASS_MASK);
 }
 
 
@@ -2053,7 +2053,7 @@ void AtomVecSphereKokkos::unpack_border_vel_kokkos(
     Kokkos::parallel_for(n,f);
   }
 
-  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
+  atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
 	         RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
 }
 
@@ -2086,7 +2086,7 @@ void AtomVecSphereKokkos::unpack_border_vel(int n, int first, double *buf)
       m += modify->fix[atom->extra_border[iextra]]->
         unpack_border(n,first,&buf[m]);
 
-  modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
+  atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -2099,7 +2099,7 @@ int AtomVecSphereKokkos::unpack_border_hybrid(int n, int first, double *buf)
     h_radius[i] = buf[m++];
     h_rmass[i] = buf[m++];
   }
-  modified(Host,RADIUS_MASK|RMASS_MASK);
+  atomKK->modified(Host,RADIUS_MASK|RMASS_MASK);
   return m;
 }
 
@@ -2219,7 +2219,7 @@ int AtomVecSphereKokkos::pack_exchange_kokkos(
     int newsize = nsend*17/k_buf.view<LMPHostType>().extent(1)+1;
     k_buf.resize(newsize,k_buf.view<LMPHostType>().extent(1));
   }
-  sync(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
              MASK_MASK | IMAGE_MASK| RADIUS_MASK | RMASS_MASK |
              OMEGA_MASK);
 
@@ -2240,7 +2240,7 @@ int AtomVecSphereKokkos::pack_exchange_kokkos(
 
 int AtomVecSphereKokkos::pack_exchange(int i, double *buf)
 {
-  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
             MASK_MASK | IMAGE_MASK| RADIUS_MASK | RMASS_MASK |
             OMEGA_MASK);
 
@@ -2355,7 +2355,7 @@ int AtomVecSphereKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int
     k_count.sync<LMPHostType>();
   }
 
-  modified(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
                  MASK_MASK | IMAGE_MASK| RADIUS_MASK | RMASS_MASK |
                  OMEGA_MASK);
 
@@ -2392,7 +2392,7 @@ int AtomVecSphereKokkos::unpack_exchange(double *buf)
       m += modify->fix[atom->extra_grow[iextra]]->
         unpack_exchange(nlocal,&buf[m]);
 
-  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
            MASK_MASK | IMAGE_MASK | RADIUS_MASK | RMASS_MASK |
            OMEGA_MASK);
 
@@ -2428,7 +2428,7 @@ int AtomVecSphereKokkos::size_restart()
 
 int AtomVecSphereKokkos::pack_restart(int i, double *buf)
 {
-  sync(Host,X_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->sync(Host,X_MASK | TAG_MASK | TYPE_MASK |
             MASK_MASK | IMAGE_MASK | V_MASK |
             RADIUS_MASK | RMASS_MASK | OMEGA_MASK);
 
@@ -2495,7 +2495,7 @@ int AtomVecSphereKokkos::unpack_restart(double *buf)
     for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
   }
 
-  modified(Host,X_MASK | TAG_MASK | TYPE_MASK |
+  atomKK->modified(Host,X_MASK | TAG_MASK | TYPE_MASK |
                 MASK_MASK | IMAGE_MASK | V_MASK |
 	        RADIUS_MASK | RMASS_MASK | OMEGA_MASK);
 
@@ -2617,14 +2617,14 @@ int AtomVecSphereKokkos::data_atom_hybrid(int nlocal, char **values)
 
 void AtomVecSphereKokkos::data_vel(int m, char **values)
 {
-  sync(Host,V_MASK|OMEGA_MASK);
+  atomKK->sync(Host,V_MASK|OMEGA_MASK);
   h_v(m,0) = atof(values[0]);
   h_v(m,1) = atof(values[1]);
   h_v(m,2) = atof(values[2]);
   h_omega(m,0) = atof(values[3]);
   h_omega(m,1) = atof(values[4]);
   h_omega(m,2) = atof(values[5]);
-  modified(Host,V_MASK|OMEGA_MASK);
+  atomKK->modified(Host,V_MASK|OMEGA_MASK);
 }
 
 /* ----------------------------------------------------------------------
@@ -2633,11 +2633,11 @@ void AtomVecSphereKokkos::data_vel(int m, char **values)
 
 int AtomVecSphereKokkos::data_vel_hybrid(int m, char **values)
 {
-  sync(Host,OMEGA_MASK);
+  atomKK->sync(Host,OMEGA_MASK);
   omega[m][0] = atof(values[0]);
   omega[m][1] = atof(values[1]);
   omega[m][2] = atof(values[2]);
-  modified(Host,OMEGA_MASK);
+  atomKK->modified(Host,OMEGA_MASK);
   return 3;
 }
 
@@ -2712,7 +2712,7 @@ int AtomVecSphereKokkos::write_data_hybrid(FILE *fp, double *buf)
 
 void AtomVecSphereKokkos::pack_vel(double **buf)
 {
-  sync(Host,TAG_MASK|V_MASK|OMEGA_MASK);
+  atomKK->sync(Host,TAG_MASK|V_MASK|OMEGA_MASK);
 
   int nlocal = atom->nlocal;
   for (int i = 0; i < nlocal; i++) {
@@ -2732,7 +2732,7 @@ void AtomVecSphereKokkos::pack_vel(double **buf)
 
 int AtomVecSphereKokkos::pack_vel_hybrid(int i, double *buf)
 {
-  sync(Host,OMEGA_MASK);
+  atomKK->sync(Host,OMEGA_MASK);
 
   buf[0] = h_omega(i,0);
   buf[1] = h_omega(i,1);

From 95ab0565762f1eee1a3327065fad19aa4df48d18 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 May 2019 10:07:41 -0600
Subject: [PATCH 097/760] Add PPPM dipole reference

---
 doc/src/kspace_modify.txt |  3 ++-
 doc/src/kspace_style.txt  | 14 +++++++++++---
 2 files changed, 13 insertions(+), 4 deletions(-)

diff --git a/doc/src/kspace_modify.txt b/doc/src/kspace_modify.txt
index 65b2174334..c5a2ce1b69 100644
--- a/doc/src/kspace_modify.txt
+++ b/doc/src/kspace_modify.txt
@@ -392,7 +392,8 @@ boundaries can be set using "boundary"_boundary.html (the slab
 approximation in not needed).  The {slab} keyword is not currently
 supported by Ewald or PPPM when using a triclinic simulation cell. The
 slab correction has also been extended to point dipole interactions
-"(Klapp)"_#Klapp in "kspace_style"_kspace_style.html {ewald/disp}.
+"(Klapp)"_#Klapp in "kspace_style"_kspace_style.html {ewald/disp},
+{ewald/dipole}, and {pppm/dipole}.
 
 NOTE: If you wish to apply an electric field in the Z-direction, in
 conjunction with the {slab} keyword, you should do it by adding
diff --git a/doc/src/kspace_style.txt b/doc/src/kspace_style.txt
index 93709600df..98ec1e64e6 100644
--- a/doc/src/kspace_style.txt
+++ b/doc/src/kspace_style.txt
@@ -113,9 +113,11 @@ The {ewald/disp} style adds a long-range dispersion sum option for
 but in a more efficient manner than the {ewald} style.  The 1/r^6
 capability means that Lennard-Jones or Buckingham potentials can be
 used without a cutoff, i.e. they become full long-range potentials.
+The {ewald/disp} style can also be used with point-dipoles, see
+"(Toukmaji)"_#Toukmaji.
 
 The {ewald/dipole} style adds long-range standard Ewald summations 
-for dipole-dipole interactions.
+for dipole-dipole interactions, see "(Toukmaji)"_#Toukmaji.
 
 The {ewald/dipole/spin} style adds long-range standard Ewald 
 summations for magnetic dipole-dipole interactions between
@@ -141,7 +143,7 @@ charge value which determines whether a particle is considered charged
 or not.  Its default value is 1.0e-5.
 
 The {pppm/dipole} style invokes a particle-particle particle-mesh solver 
-for dipole-dipole interactions. 
+for dipole-dipole interactions, following the method of "(Cerda)"_#Cerda2008.
 
 The {pppm/dipole/spin} style invokes a particle-particle particle-mesh solver 
 for magnetic dipole-dipole interactions between magnetic spins. 
@@ -335,7 +337,10 @@ using ideas from chapter 3 of "(Hardy)"_#Hardy2006, with equation 3.197
 of particular note. When using {msm} with non-periodic boundary
 conditions, it is expected that the error estimation will be too
 pessimistic. RMS force errors for dipoles when using {ewald/disp}
-are estimated using equations 33 and 46 of "(Wang)"_#Wang.
+or {ewald/dipole} are estimated using equations 33 and 46 of
+"(Wang)"_#Wang. The RMS force errors for {pppm/dipole} are estimated
+using the equations in "(Cerda)"_#Cerda2008.
+
 
 See the "kspace_modify"_kspace_modify.html command for additional
 options of the K-space solvers that can be set, including a {force}
@@ -482,6 +487,9 @@ Illinois at Urbana-Champaign, (2006).
 :link(Sutmann2013)
 [(Sutmann)] Sutmann, Arnold, Fahrenberger, et. al., Physical review / E 88(6), 063308 (2013)
 
+:link(Cerda2008)
+[(Cerda)] Cerda, Ballenegger, Lenz, Holm, J Chem Phys 129, 234104 (2008)
+
 :link(Who2012)
 [(Who)] Who, Author2, Author3, J of Long Range Solvers, 35, 164-177
 (2012).

From 2fbc4f504d279c9aa76e95eed2b2ea597e22be78 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 May 2019 10:16:13 -0600
Subject: [PATCH 098/760] Per-atom virial is not yet supported with pppm/dipole

---
 src/KSPACE/ewald_dipole.cpp      | 3 +--
 src/KSPACE/ewald_dipole_spin.cpp | 1 -
 src/KSPACE/pppm_dipole.cpp       | 7 +++++--
 src/KSPACE/pppm_dipole.h         | 4 ++++
 src/KSPACE/pppm_dipole_spin.cpp  | 7 +++++--
 src/KSPACE/pppm_dipole_spin.h    | 4 ++++
 6 files changed, 19 insertions(+), 7 deletions(-)

diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index 25661555fa..89ef7e39a8 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -12,8 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Julien Tranchida (SNL)
-   			 Stan Moore (SNL)
+   Contributing authors: Julien Tranchida (SNL), Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp
index 35f5daafba..dea563eb99 100644
--- a/src/KSPACE/ewald_dipole_spin.cpp
+++ b/src/KSPACE/ewald_dipole_spin.cpp
@@ -13,7 +13,6 @@
 
 /* ----------------------------------------------------------------------
    Contributing authors: Julien Tranchida (SNL)
-   			 Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp
index 3603222def..278d3b1f9d 100644
--- a/src/KSPACE/pppm_dipole.cpp
+++ b/src/KSPACE/pppm_dipole.cpp
@@ -12,8 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Stan Moore (SNL)
-   			Julien Tranchida (SNL)
+   Contributing authors: Stan Moore (SNL), Julien Tranchida (SNL)
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
@@ -441,6 +440,10 @@ void PPPMDipole::compute(int eflag, int vflag)
   else evflag = evflag_atom = eflag_global = vflag_global =
          eflag_atom = vflag_atom = 0;
 
+  if (vflag_atom)
+    error->all(FLERR,"Cannot (yet) compute per-atom virial "
+                       "with kspace style pppm/dipole"
+
   if (evflag_atom && !peratom_allocate_flag) {
     allocate_peratom();
     cg_peratom_dipole->ghost_notify();
diff --git a/src/KSPACE/pppm_dipole.h b/src/KSPACE/pppm_dipole.h
index 28c731b88b..d06919644b 100644
--- a/src/KSPACE/pppm_dipole.h
+++ b/src/KSPACE/pppm_dipole.h
@@ -160,6 +160,10 @@ E: PPPM grid stencil extends beyond nearest neighbor processor
 
 This is not allowed if the kspace_modify overlap setting is no.
 
+E: Cannot (yet) compute per-atom virial with kspace style pppm/dipole
+
+This feature is not yet supported.
+
 E: KSpace accuracy must be > 0
 
 The kspace accuracy designated in the input must be greater than zero.
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index 23d7beaece..caa9ba47ab 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -12,8 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Stan Moore (SNL)
-   			Julien Tranchida (SNL)
+   Contributing author: Julien Tranchida (SNL)
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
@@ -300,6 +299,10 @@ void PPPMDipoleSpin::compute(int eflag, int vflag)
   else evflag = evflag_atom = eflag_global = vflag_global =
          eflag_atom = vflag_atom = 0;
 
+  if (vflag_atom)
+    error->all(FLERR,"Cannot (yet) compute per-atom virial "
+                       "with kspace style pppm/dipole/spin"
+
   if (evflag_atom && !peratom_allocate_flag) {
     allocate_peratom();
     cg_peratom_dipole->ghost_notify();
diff --git a/src/KSPACE/pppm_dipole_spin.h b/src/KSPACE/pppm_dipole_spin.h
index c5a384b688..2b4a989d5c 100644
--- a/src/KSPACE/pppm_dipole_spin.h
+++ b/src/KSPACE/pppm_dipole_spin.h
@@ -119,6 +119,10 @@ E: PPPM grid stencil extends beyond nearest neighbor processor
 
 This is not allowed if the kspace_modify overlap setting is no.
 
+E: Cannot (yet) compute per-atom virial with kspace style pppm/dipole/spin
+
+This feature is not yet supported.
+
 E: KSpace accuracy must be > 0
 
 The kspace accuracy designated in the input must be greater than zero.

From 0ee1daa46dd668da6dbd579c94822813f3e156d2 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 May 2019 10:24:24 -0600
Subject: [PATCH 099/760] Add Lenz to false-positive list

---
 doc/utils/sphinx-config/false_positives.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 2d0575ca70..35572f1647 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1405,6 +1405,7 @@ Lenart
 lennard
 Lennard
 Lenosky
+Lenz
 Lett
 Leuven
 Leven

From ed7c09ac8145218ecea252a991d2ea2efb671df8 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 May 2019 10:30:33 -0600
Subject: [PATCH 100/760] Add missing character

---
 src/KSPACE/pppm_dipole.cpp      | 2 +-
 src/KSPACE/pppm_dipole_spin.cpp | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp
index 278d3b1f9d..21a777dd75 100644
--- a/src/KSPACE/pppm_dipole.cpp
+++ b/src/KSPACE/pppm_dipole.cpp
@@ -442,7 +442,7 @@ void PPPMDipole::compute(int eflag, int vflag)
 
   if (vflag_atom)
     error->all(FLERR,"Cannot (yet) compute per-atom virial "
-                       "with kspace style pppm/dipole"
+                       "with kspace style pppm/dipole");
 
   if (evflag_atom && !peratom_allocate_flag) {
     allocate_peratom();
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index caa9ba47ab..cee879422c 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -301,7 +301,7 @@ void PPPMDipoleSpin::compute(int eflag, int vflag)
 
   if (vflag_atom)
     error->all(FLERR,"Cannot (yet) compute per-atom virial "
-                       "with kspace style pppm/dipole/spin"
+                       "with kspace style pppm/dipole/spin");
 
   if (evflag_atom && !peratom_allocate_flag) {
     allocate_peratom();

From 439e7da03f7a67fb0b74788659a81d8a6a6618be Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 May 2019 11:47:26 -0600
Subject: [PATCH 101/760] Need auto-sync on for initialization

---
 src/KOKKOS/verlet_kokkos.cpp | 4 ----
 1 file changed, 4 deletions(-)

diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp
index d75a7e491f..73ba7d3d07 100644
--- a/src/KOKKOS/verlet_kokkos.cpp
+++ b/src/KOKKOS/verlet_kokkos.cpp
@@ -93,7 +93,6 @@ void VerletKokkos::setup(int flag)
   }
 
   update->setupflag = 1;
-  lmp->kokkos->auto_sync = 0;
 
   // setup domain, communication and neighboring
   // acquire ghosts
@@ -189,7 +188,6 @@ void VerletKokkos::setup(int flag)
 
   modify->setup(vflag);
   output->setup(flag);
-  lmp->kokkos->auto_sync = 1;
   update->setupflag = 0;
 }
 
@@ -202,7 +200,6 @@ void VerletKokkos::setup(int flag)
 void VerletKokkos::setup_minimal(int flag)
 {
   update->setupflag = 1;
-  lmp->kokkos->auto_sync = 0;
 
   // setup domain, communication and neighboring
   // acquire ghosts
@@ -294,7 +291,6 @@ void VerletKokkos::setup_minimal(int flag)
   if (force->newton) comm->reverse_comm();
 
   modify->setup(vflag);
-  lmp->kokkos->auto_sync = 1;
   update->setupflag = 0;
 }
 

From 1e2ceb88daa631e50d68d79c581193a8bd52bdad Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 21 May 2019 15:57:14 -0400
Subject: [PATCH 102/760] complete basic simulator model proxy class creation
 and setup.

---
 src/KIM/pair_kim.cpp | 120 ++++++++++++++++++++++++++++++++++---------
 1 file changed, 97 insertions(+), 23 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 2ed9df0aed..626b7ccb1c 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -64,6 +64,7 @@
 #include "comm.h"
 #include "universe.h"
 #include "force.h"
+#include "input.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
@@ -71,6 +72,7 @@
 #include "memory.h"
 #include "domain.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -136,6 +138,7 @@ PairKIM::~PairKIM()
 
   if (simulatorModel) {
     KIM::SimulatorModel::Destroy(&simulatorModel);
+    delete simulator_class;
 
     // clean up KIM interface (if necessary)
     kim_free();
@@ -446,6 +449,8 @@ void PairKIM::coeff(int narg, char **arg)
     char *strbuf = new char[len];
     char *strword;
 
+    // validate species selection
+
     int sim_num_species;
     const std::string *sim_species;
     simulatorModel->GetNumberOfSupportedSpecies(&sim_num_species);
@@ -454,7 +459,7 @@ void PairKIM::coeff(int narg, char **arg)
       strcpy(strbuf,atom_type_sym_list.c_str());
       strword = strtok(strbuf," \t");
       while (strword) {
-        if (strcmp(sim_species->c_str(),strword) != 0)
+        if ((strcmp(strword,"NULL") != 0) && (strcmp(sim_species->c_str(),strword) != 0))
           error->all(FLERR,"Species not supported by KIM Simulator Model");
         strword = strtok(NULL," \t");
       }
@@ -463,33 +468,102 @@ void PairKIM::coeff(int narg, char **arg)
     int sim_fields, sim_lines;
     const std::string *sim_field, *sim_value;
     simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
-    if (comm->me==0) printf("sim_fields=%d\n",sim_fields);
     for (int i=0; i < sim_fields; ++i) {
       simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
-      if (comm->me==0) printf("field[%d]=%s\n",i,sim_field->c_str());
+      if (*sim_field == "units") {
+        simulatorModel->GetSimulatorFieldLine(i,0,&sim_value);
+        if (*sim_value != update->unit_style)
+          error->all(FLERR,"Incompatible units for KIM Simulator Model");
+        break;
+      }
+    }
+
+    for (int i=0; i < sim_fields; ++i) {
+      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
+      if (*sim_field == "model-init") {
+        for (int j=0; j < sim_lines; ++j) {
+          simulatorModel->GetSimulatorFieldLine(i,j,&sim_value);
+          input->one(sim_value->c_str());
+        }
+        break;
+      }
+    }
+
+    int sim_model_idx=-1;
+    for (int i=0; i < sim_fields; ++i) {
+      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
+      if (*sim_field == "model-defn") {
+        sim_model_idx = i;
+        break;
+      }
+    }
+
+    if (sim_model_idx < 0)
+      error->all(FLERR,"KIM Simulator Model has no Model definition");
+    else {
       for (int j=0; j < sim_lines; ++j) {
-        simulatorModel->GetSimulatorFieldLine(i,j,&sim_value);
-        if (comm->me==0) printf("line %d: %s\n",j,sim_value->c_str());
+        simulatorModel->GetSimulatorFieldLine(sim_model_idx,j,&sim_value);
+        if (utils::strmatch(*sim_value,"^pair_style")) {
+          char *ptr,*sim_style;
+          char *style_args[64];
+          int style_narg = 0;
+          int len = strlen(sim_value->c_str())+1;
+          char *stylecmd = new char[len];
+          strcpy(stylecmd,sim_value->c_str());
+
+          // ignore first word (pair_style)
+          strtok(stylecmd," \t");
+          ptr = sim_style = strtok(NULL," \t");
+          while (ptr && (style_narg < 63)) {
+            ptr = strtok(NULL," \t");
+            if (!ptr) break;
+            style_args[style_narg] = ptr;
+            ++style_narg;
+          }
+
+          int dummy;
+          delete simulator_class;
+          simulator_class = force->new_pair(sim_style,1,dummy);
+          if (simulator_class) {
+            if (comm->me == 0) {
+              std::string mesg("Created KIM Simulator Model pair style: ");
+              mesg += sim_style;
+              mesg += "\n";
+
+              if (screen) fputs(mesg.c_str(),screen);
+              if (logfile) fputs(mesg.c_str(),logfile);
+            }
+          } else {
+            error->all(FLERR,"Failure to create simulator model pair style");
+          }
+          simulator_class->settings(style_narg,style_args);
+          delete[] stylecmd;
+        }
+      }
+      for (int j=0; j < sim_lines; ++j) {
+        simulatorModel->GetSimulatorFieldLine(sim_model_idx,j,&sim_value);
+        if (utils::strmatch(*sim_value,"^pair_coeff")) {
+          char *ptr;
+          char *coeff_args[64];
+          int coeff_narg = 0;
+          int len = strlen(sim_value->c_str())+1;
+          char *coeffcmd = new char[len];
+          strcpy(coeffcmd,sim_value->c_str());
+
+          // ignore first word (pair_coeff)
+          strtok(coeffcmd," \t");
+          ptr = strtok(NULL," \t");
+          while (ptr && (coeff_narg < 63)) {
+            coeff_args[coeff_narg] = ptr;
+            ++coeff_narg;
+            ptr = strtok(NULL," \t");
+          }
+
+          simulator_class->coeff(coeff_narg,coeff_args);
+          delete[] coeffcmd;
+        }
       }
     }
-    // hard code result for now:
-
-    int dummy;
-    const char *simulator_style = (const char*)"tersoff/mod";
-    simulator_class = force->new_pair(simulator_style,1,dummy);
-    if (simulator_class) {
-      if (comm->me == 0) {
-        std::string mesg("Created simulator pair style: ");
-        mesg += simulator_style;
-        mesg += "\n";
-
-        if (screen) fputs(mesg.c_str(),screen);
-        if (logfile) fputs(mesg.c_str(),logfile);
-      }
-    } else {
-      error->all(FLERR,"Failure to create simulator model pair style");
-    }
-    simulator_class->settings(0,NULL);
     error->all(FLERR,(simulatorModel->ToString()).c_str());
   } else {
     // setup mapping between LAMMPS unique elements and KIM species codes

From eea67bf3bfce2a36d4079b4741cc82d9f68421f0 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 22 May 2019 08:52:57 -0600
Subject: [PATCH 103/760] Add sync/modify for growing dvector

---
 src/KOKKOS/atom_kokkos.cpp              | 3 +++
 src/KOKKOS/fix_property_atom_kokkos.cpp | 3 +++
 2 files changed, 6 insertions(+)

diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp
index b54719e852..813c5ddbf2 100644
--- a/src/KOKKOS/atom_kokkos.cpp
+++ b/src/KOKKOS/atom_kokkos.cpp
@@ -22,6 +22,7 @@
 #include "memory_kokkos.h"
 #include "error.h"
 #include "kokkos.h"
+#include "atom_masks.h"
 
 using namespace LAMMPS_NS;
 
@@ -270,8 +271,10 @@ int AtomKokkos::add_custom(const char *name, int flag)
     int n = strlen(name) + 1;
     dname[index] = new char[n];
     strcpy(dname[index],name);
+    this->sync(Device,DVECTOR_MASK);
     memoryKK->grow_kokkos(k_dvector,dvector,ndvector,nmax,
                         "atom:dvector");
+    this->modified(Device,DVECTOR_MASK);
   }
 
   return index;
diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp
index 12f27f9932..6860676911 100644
--- a/src/KOKKOS/fix_property_atom_kokkos.cpp
+++ b/src/KOKKOS/fix_property_atom_kokkos.cpp
@@ -19,6 +19,7 @@
 #include "memory_kokkos.h"
 #include "error.h"
 #include "update.h"
+#include "atom_masks.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -61,8 +62,10 @@ void FixPropertyAtomKokkos::grow_arrays(int nmax)
       size_t nbytes = (nmax-nmax_old) * sizeof(int);
       memset(&atom->ivector[index[m]][nmax_old],0,nbytes);
     } else if (style[m] == DOUBLE) {
+      atomKK->sync(Device,DVECTOR_MASK);
       memoryKK->grow_kokkos(atomKK->k_dvector,atomKK->dvector,atomKK->k_dvector.extent(0),nmax,
                           "atom:dvector");
+      atomKK->modified(Device,DVECTOR_MASK);
       //memory->grow(atom->dvector[index[m]],nmax,"atom:dvector");
       //size_t nbytes = (nmax-nmax_old) * sizeof(double);
       //memset(&atom->dvector[index[m]][nmax_old],0,nbytes);

From ce46d52c8a9ab27383d797fc29c9108f4ed59ccd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 24 May 2019 10:23:26 -0400
Subject: [PATCH 104/760] add new 'kim_style' command as front end for KIM
 simulator (and regular) models

---
 examples/kim/in.kim.simulator-model |   4 +-
 src/KIM/fix_store_kim.cpp           | 127 ++++++++++++
 src/KIM/fix_store_kim.h             |  98 ++++++++++
 src/KIM/kim_query.cpp               |   1 -
 src/KIM/kim_style.cpp               | 286 ++++++++++++++++++++++++++++
 src/KIM/kim_style.h                 |  87 +++++++++
 src/modify.cpp                      |   2 +-
 7 files changed, 600 insertions(+), 5 deletions(-)
 create mode 100644 src/KIM/fix_store_kim.cpp
 create mode 100644 src/KIM/fix_store_kim.h
 create mode 100644 src/KIM/kim_style.cpp
 create mode 100644 src/KIM/kim_style.h

diff --git a/examples/kim/in.kim.simulator-model b/examples/kim/in.kim.simulator-model
index 109711fffc..1e6e9dec89 100644
--- a/examples/kim/in.kim.simulator-model
+++ b/examples/kim/in.kim.simulator-model
@@ -16,7 +16,6 @@ variable	zz equal 20*$z
 
 units		metal
 atom_style	atomic
-newton          off
 
 lattice		fcc 4.4300
 region		box block 0 ${xx} 0 ${yy} 0 ${zz}
@@ -26,8 +25,7 @@ create_atoms	1 box
 #pair_style	lj/cut 8.1500
 #pair_coeff	1 1 0.0104 3.4000
 
-pair_style      kim ex_sim_model_Si_mod_tersoff
-pair_coeff      * * Si Si
+kim_style   define  ex_sim_model_Si_mod_tersoff Si Si
 
 mass		* 39.95
 velocity	all create 200.0 232345 loop geom
diff --git a/src/KIM/fix_store_kim.cpp b/src/KIM/fix_store_kim.cpp
new file mode 100644
index 0000000000..8e9946c20d
--- /dev/null
+++ b/src/KIM/fix_store_kim.cpp
@@ -0,0 +1,127 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Axel Kohlmeyer (Temple U),
+                         Ryan S. Elliott (UMN)
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This program is free software; you can redistribute it and/or modify it
+   under the terms of the GNU General Public License as published by the Free
+   Software Foundation; either version 2 of the License, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful, but WITHOUT
+   ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+   FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
+   more details.
+
+   You should have received a copy of the GNU General Public License along with
+   this program; if not, see <https://www.gnu.org/licenses>.
+
+   Linking LAMMPS statically or dynamically with other modules is making a
+   combined work based on LAMMPS. Thus, the terms and conditions of the GNU
+   General Public License cover the whole combination.
+
+   In addition, as a special exception, the copyright holders of LAMMPS give
+   you permission to combine LAMMPS with free software programs or libraries
+   that are released under the GNU LGPL and with code included in the standard
+   release of the "kim-api" under the CDDL (or modified versions of such code,
+   with unchanged license). You may copy and distribute such a system following
+   the terms of the GNU GPL for LAMMPS and the licenses of the other code
+   concerned, provided that you include the source code of that other code
+   when and as the GNU GPL requires distribution of source code.
+
+   Note that people who make modified versions of LAMMPS are not obligated to
+   grant this special exception for their modified versions; it is their choice
+   whether to do so. The GNU General Public License gives permission to release
+   a modified version without this exception; this exception also makes it
+   possible to release a modified version which carries forward this exception.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Designed for use with the kim-api-2.0.2 (and newer) package
+------------------------------------------------------------------------- */
+
+#include <cstring>
+#include "fix_store_kim.h"
+#include "KIM_SimulatorModel.hpp"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixStoreKIM::FixStoreKIM(LAMMPS *lmp, int narg, char **arg)
+  : Fix(lmp, narg, arg), simulator_model(NULL), model_name(NULL)
+{
+  if (narg != 3) error->all(FLERR,"Illegal fix STORE/KIM command");
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixStoreKIM::~FixStoreKIM()
+{
+  // free associated storage
+
+  if (simulator_model) {
+    KIM::SimulatorModel *sm = (KIM::SimulatorModel *)simulator_model;
+    KIM::SimulatorModel::Destroy(&sm);
+    simulator_model = NULL;
+  }
+
+  if (model_name) {
+    char *mn = (char *)model_name;
+    delete[] mn;
+    model_name = NULL;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixStoreKIM::setmask()
+{
+  int mask = 0;
+  return mask;
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void FixStoreKIM::setptr(const char *name, void *ptr)
+{
+  if (strcmp(name,"simulator_model") == 0) {
+    if (simulator_model) {
+      KIM::SimulatorModel *sm = (KIM::SimulatorModel *)simulator_model;
+      KIM::SimulatorModel::Destroy(&sm);
+    }
+    simulator_model = ptr;
+  } else if (strcmp(name,"model_name") == 0) {
+    if (model_name) {
+      char *mn = (char *)model_name;
+      delete[] mn;
+    }
+    model_name = ptr;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *FixStoreKIM::getptr(const char *name)
+{
+  if (strcmp(name,"simulator_model") == 0) return simulator_model;
+  else if (strcmp(name,"model_name") == 0) return model_name;
+  else return NULL;
+}
diff --git a/src/KIM/fix_store_kim.h b/src/KIM/fix_store_kim.h
new file mode 100644
index 0000000000..04081fd6dc
--- /dev/null
+++ b/src/KIM/fix_store_kim.h
@@ -0,0 +1,98 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Axel Kohlmeyer (Temple U),
+                         Ryan S. Elliott (UMN)
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This program is free software; you can redistribute it and/or modify it
+   under the terms of the GNU General Public License as published by the Free
+   Software Foundation; either version 2 of the License, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful, but WITHOUT
+   ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+   FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
+   more details.
+
+   You should have received a copy of the GNU General Public License along with
+   this program; if not, see <https://www.gnu.org/licenses>.
+
+   Linking LAMMPS statically or dynamically with other modules is making a
+   combined work based on LAMMPS. Thus, the terms and conditions of the GNU
+   General Public License cover the whole combination.
+
+   In addition, as a special exception, the copyright holders of LAMMPS give
+   you permission to combine LAMMPS with free software programs or libraries
+   that are released under the GNU LGPL and with code included in the standard
+   release of the "kim-api" under the CDDL (or modified versions of such code,
+   with unchanged license). You may copy and distribute such a system following
+   the terms of the GNU GPL for LAMMPS and the licenses of the other code
+   concerned, provided that you include the source code of that other code
+   when and as the GNU GPL requires distribution of source code.
+
+   Note that people who make modified versions of LAMMPS are not obligated to
+   grant this special exception for their modified versions; it is their choice
+   whether to do so. The GNU General Public License gives permission to release
+   a modified version without this exception; this exception also makes it
+   possible to release a modified version which carries forward this exception.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Designed for use with the kim-api-2.0.2 (and newer) package
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(STORE/KIM,FixStoreKIM)
+
+#else
+
+#ifndef LMP_FIX_STORE_KIM_H
+#define LMP_FIX_STORE_KIM_H
+
+#include <cstdio>
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixStoreKIM : public Fix {
+ public:
+  FixStoreKIM(class LAMMPS *, int, char **);
+  ~FixStoreKIM();
+  int setmask();
+
+  void  setptr(const char *, void *);
+  void *getptr(const char *);
+
+ private:
+  void *simulator_model;        // pointer to KIM simulator model class
+  void *model_name;             // string of KIM model name
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/
diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index fedc976110..e4818abc94 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-
 /* ----------------------------------------------------------------------
    Contributing authors: Axel Kohlmeyer (Temple U),
                          Ryan S. Elliott (UMN)
diff --git a/src/KIM/kim_style.cpp b/src/KIM/kim_style.cpp
new file mode 100644
index 0000000000..865f6827ab
--- /dev/null
+++ b/src/KIM/kim_style.cpp
@@ -0,0 +1,286 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Axel Kohlmeyer (Temple U),
+                         Ryan S. Elliott (UMN)
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This program is free software; you can redistribute it and/or modify it
+   under the terms of the GNU General Public License as published by the Free
+   Software Foundation; either version 2 of the License, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful, but WITHOUT
+   ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+   FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
+   more details.
+
+   You should have received a copy of the GNU General Public License along with
+   this program; if not, see <https://www.gnu.org/licenses>.
+
+   Linking LAMMPS statically or dynamically with other modules is making a
+   combined work based on LAMMPS. Thus, the terms and conditions of the GNU
+   General Public License cover the whole combination.
+
+   In addition, as a special exception, the copyright holders of LAMMPS give
+   you permission to combine LAMMPS with free software programs or libraries
+   that are released under the GNU LGPL and with code included in the standard
+   release of the "kim-api" under the CDDL (or modified versions of such code,
+   with unchanged license). You may copy and distribute such a system following
+   the terms of the GNU GPL for LAMMPS and the licenses of the other code
+   concerned, provided that you include the source code of that other code
+   when and as the GNU GPL requires distribution of source code.
+
+   Note that people who make modified versions of LAMMPS are not obligated to
+   grant this special exception for their modified versions; it is their choice
+   whether to do so. The GNU General Public License gives permission to release
+   a modified version without this exception; this exception also makes it
+   possible to release a modified version which carries forward this exception.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Designed for use with the kim-api-2.0.2 (and newer) package
+------------------------------------------------------------------------- */
+
+#include <cstring>
+#include <string>
+#include "kim_style.h"
+#include "error.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "modify.h"
+#include "update.h"
+#include "universe.h"
+#include "input.h"
+#include "fix_store_kim.h"
+
+#include "KIM_SimulatorModel.hpp"
+
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+void KimStyle::command(int narg, char **arg)
+{
+  if (narg < 2) error->all(FLERR,"Illegal kim_style command");
+
+  if (strcmp(arg[0],"init") == 0) {
+    if (narg > 2) error->all(FLERR,"Illegal kim_style init command");
+    if (domain->box_exist)
+      error->all(FLERR,"Must use 'kim_style init' command before "
+                 "simulation box is defined");
+    int len = strlen(arg[1])+1;
+    char *model = new char[len];
+    strcpy(model,arg[1]);
+    do_init(model);
+  } else if (strcmp(arg[0],"define") == 0) {
+    if (!domain->box_exist)
+      error->all(FLERR,"Must use 'kim_style define' command after "
+                 "simulation box is defined");
+    do_defn(narg-1,arg+1);
+  } else error->all(FLERR,"Illegal kim_style command");
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void KimStyle::do_init(char *model)
+{
+  // create storage proxy fix. delete existing fix, if needed.
+
+  int ifix = modify->find_fix("KIM_MODEL_STORE");
+  if (ifix >= 0) modify->delete_fix(ifix);
+  input->one("fix KIM_MODEL_STORE all STORE/KIM");
+  ifix = modify->find_fix("KIM_MODEL_STORE");
+
+  FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
+  fix_store->setptr("model_name", (void *) model);
+  
+  int kimerror;
+  KIM::SimulatorModel * simulatorModel;
+  kimerror = KIM::SimulatorModel::Create(model,&simulatorModel);
+
+  // not a Kim Simulator Model; nothing else to do here.
+  if (kimerror) return;
+
+  fix_store->setptr("simulator_model", (void *) simulatorModel);
+
+  // need to call this to have access to (some) simulator model init data.
+  simulatorModel->CloseTemplateMap();
+
+  int sim_fields, sim_lines;
+  const std::string *sim_field, *sim_value;
+  simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
+
+  // set units
+  for (int i=0; i < sim_fields; ++i) {
+    simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
+    if (*sim_field == "units") {
+      simulatorModel->GetSimulatorFieldLine(i,0,&sim_value);
+      std::string cmd("units ");
+      cmd += *sim_value;
+      input->one(cmd.c_str());
+      break;
+    }
+  }
+
+  // init model
+  for (int i=0; i < sim_fields; ++i) {
+    simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
+    if (*sim_field == "model-init") {
+      for (int j=0; j < sim_lines; ++j) {
+        simulatorModel->GetSimulatorFieldLine(i,j,&sim_value);
+        input->one(sim_value->c_str());
+      }
+      break;
+    }
+  }
+
+  // reset template map.
+  simulatorModel->ClearTemplateMap();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void KimStyle::do_defn(int narg, char **arg)
+{
+  if (narg != atom->ntypes + 1)
+    error->all(FLERR,"Incorrect number of arguments for kim_style define command");
+
+  char *model = arg[0];
+  KIM::SimulatorModel *simulatorModel(NULL);
+  int kimerror;
+
+  // check if we had a kim_style init command by finding fix STORE/KIM
+  // retrieve model name and pointer to simulator model class instance.
+  // validate model name if not given as NULL.
+  // if kim_style init wasn't run try to initialize simulator model now.
+
+  int ifix = modify->find_fix("KIM_MODEL_STORE");
+  if (ifix >= 0) {
+    FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
+    if (strcmp(model,"NULL") == 0)
+      model = (char *)fix_store->getptr("model_name");
+    else if (strcmp(model,(const char*)fix_store->getptr("model_name")) != 0)
+      error->all(FLERR,"Inconsistent KIM model name");
+
+    simulatorModel = (KIM::SimulatorModel *)fix_store->getptr("simulator_model");
+  } else {
+
+    kimerror = KIM::SimulatorModel::Create(model,&simulatorModel);
+    if (kimerror) simulatorModel = NULL;
+  }
+
+  if (simulatorModel) {
+
+    const std::string *sim_name, *sim_version;
+    std::string atom_type_sym_list;
+
+    simulatorModel->GetSimulatorName(&sim_name);
+    simulatorModel->GetSimulatorVersion(&sim_version);
+
+    if (comm->me == 0) {
+      std::string mesg("Using KIM Simulator Model : ");
+      mesg += model;
+      mesg += "\n";
+      mesg += "For Simulator             : ";
+      mesg += *sim_name + " " + *sim_version + "\n";
+      mesg += "Running on                : LAMMPS ";
+      mesg += universe->version;
+      mesg += "\n";
+
+      if (screen) fputs(mesg.c_str(),screen);
+      if (logfile) fputs(mesg.c_str(),logfile);
+    }
+
+    if (*sim_name != "LAMMPS")
+      error->all(FLERR,"Incompatible KIM Simulator Model");
+
+    for (int i = 1; i < narg; i++)
+      atom_type_sym_list += std::string(" ") + arg[i];
+
+    simulatorModel->AddTemplateMap("atom-type-sym-list",atom_type_sym_list);
+    simulatorModel->CloseTemplateMap();
+
+    int len = strlen(atom_type_sym_list.c_str())+1;
+    char *strbuf = new char[len];
+    char *strword;
+
+    // validate species selection
+
+    int sim_num_species;
+    const std::string *sim_species;
+    simulatorModel->GetNumberOfSupportedSpecies(&sim_num_species);
+    for (int i=0; i < sim_num_species; ++i) {
+      simulatorModel->GetSupportedSpecies(i, &sim_species);
+      strcpy(strbuf,atom_type_sym_list.c_str());
+      strword = strtok(strbuf," \t");
+      while (strword) {
+        if ((strcmp(strword,"NULL") != 0) && (strcmp(sim_species->c_str(),strword) != 0))
+          error->all(FLERR,"Species not supported by KIM Simulator Model");
+        strword = strtok(NULL," \t");
+      }
+    }
+    delete[] strbuf;
+    
+    int sim_fields, sim_lines;
+    const std::string *sim_field, *sim_value;
+    simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
+    for (int i=0; i < sim_fields; ++i) {
+      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
+      if (*sim_field == "units") {
+        simulatorModel->GetSimulatorFieldLine(i,0,&sim_value);
+        if (*sim_value != update->unit_style)
+          error->all(FLERR,"Incompatible units for KIM Simulator Model");
+        break;
+      }
+    }
+
+    int sim_model_idx=-1;
+    for (int i=0; i < sim_fields; ++i) {
+      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
+      if (*sim_field == "model-defn") {
+        sim_model_idx = i;
+        for (int j=0; j < sim_lines; ++j) {
+          simulatorModel->GetSimulatorFieldLine(sim_model_idx,j,&sim_value);
+          input->one(sim_value->c_str());
+        }
+      }
+    }
+
+    if (sim_model_idx < 0)
+      error->all(FLERR,"KIM Simulator Model has no Model definition");
+
+  } else {
+    
+    // not a simulator model. issue pair_style and pair_coeff commands.
+    // NOTE: all references to arg must appear before calls to input->one()
+    // as that will reset the argument vector.
+
+    std::string cmd1("pair_style kim ");
+    cmd1 += model;
+
+    std::string cmd2("pair_coeff * * ");
+    for (int i=1; i < narg; ++i) {
+      cmd2 += arg[i];
+      cmd2 += " ";
+    }
+
+    input->one(cmd1.c_str());
+    input->one(cmd2.c_str());
+  }
+}
diff --git a/src/KIM/kim_style.h b/src/KIM/kim_style.h
new file mode 100644
index 0000000000..588de6e620
--- /dev/null
+++ b/src/KIM/kim_style.h
@@ -0,0 +1,87 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Axel Kohlmeyer (Temple U),
+                         Ryan S. Elliott (UMN)
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This program is free software; you can redistribute it and/or modify it
+   under the terms of the GNU General Public License as published by the Free
+   Software Foundation; either version 2 of the License, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful, but WITHOUT
+   ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+   FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
+   more details.
+
+   You should have received a copy of the GNU General Public License along with
+   this program; if not, see <https://www.gnu.org/licenses>.
+
+   Linking LAMMPS statically or dynamically with other modules is making a
+   combined work based on LAMMPS. Thus, the terms and conditions of the GNU
+   General Public License cover the whole combination.
+
+   In addition, as a special exception, the copyright holders of LAMMPS give
+   you permission to combine LAMMPS with free software programs or libraries
+   that are released under the GNU LGPL and with code included in the standard
+   release of the "kim-api" under the CDDL (or modified versions of such code,
+   with unchanged license). You may copy and distribute such a system following
+   the terms of the GNU GPL for LAMMPS and the licenses of the other code
+   concerned, provided that you include the source code of that other code
+   when and as the GNU GPL requires distribution of source code.
+
+   Note that people who make modified versions of LAMMPS are not obligated to
+   grant this special exception for their modified versions; it is their choice
+   whether to do so. The GNU General Public License gives permission to release
+   a modified version without this exception; this exception also makes it
+   possible to release a modified version which carries forward this exception.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Designed for use with the kim-api-2.0.2 (and newer) package
+------------------------------------------------------------------------- */
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(kim_style,KimStyle)
+
+#else
+
+#ifndef LMP_KIM_STYLE_H
+#define LMP_KIM_STYLE_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class KimStyle : protected Pointers {
+ public:
+  KimStyle(class LAMMPS *lmp) : Pointers(lmp) {};
+  void command(int, char **);
+ private:
+  void do_init(char *);
+  void do_defn(int, char **);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+
+*/
diff --git a/src/modify.cpp b/src/modify.cpp
index 7f43f035d2..9f0457c9d0 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -793,7 +793,7 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
 
   const char *exceptions[] =
     {"GPU", "OMP", "INTEL", "property/atom", "cmap", "cmap3", "rx",
-     "deprecated", NULL};
+     "deprecated", "STORE/KIM", NULL};
 
   if (domain->box_exist == 0) {
     int m;

From b91b3c18cffff347ca58f2d5cdef7052adf5875b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 24 May 2019 11:52:38 -0400
Subject: [PATCH 105/760] remove references to simulator models from pair style
 kim

---
 src/KIM/pair_kim.cpp | 269 ++++++-------------------------------------
 src/KIM/pair_kim.h   |  13 +--
 2 files changed, 41 insertions(+), 241 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 626b7ccb1c..6251ebb6c7 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -92,7 +92,6 @@ PairKIM::PairKIM(LAMMPS *lmp) :
   chargeUnit(KIM_CHARGE_UNIT_unused),
   temperatureUnit(KIM_TEMPERATURE_UNIT_unused),
   timeUnit(KIM_TIME_UNIT_unused),
-  simulatorModel(NULL),
   pkim(NULL),
   pargs(NULL),
   kim_model_support_for_energy(KIM_SUPPORT_STATUS_notSupported),
@@ -110,9 +109,7 @@ PairKIM::PairKIM(LAMMPS *lmp) :
   kim_particleSpecies(NULL),
   kim_particleContributing(NULL),
   lmps_stripped_neigh_list(NULL),
-  lmps_stripped_neigh_ptr(NULL),
-  simulator_class(NULL),
-  simulator_style(NULL)
+  lmps_stripped_neigh_ptr(NULL)
 {
   // Initialize Pair data members to appropriate values
   single_enable = 0;  // We do not provide the Single() function
@@ -136,15 +133,6 @@ PairKIM::~PairKIM()
   // clean up kim_modelname
   if (kim_modelname != 0) delete [] kim_modelname;
 
-  if (simulatorModel) {
-    KIM::SimulatorModel::Destroy(&simulatorModel);
-    delete simulator_class;
-
-    // clean up KIM interface (if necessary)
-    kim_free();
-    return;
-  }
-
   // clean up lammps atom species number to unique particle names mapping
   if (lmps_unique_elements)
     for (int i = 0; i < lmps_num_unique_elements; i++)
@@ -342,33 +330,6 @@ void PairKIM::settings(int narg, char **arg)
 
   // initialize KIM Model
   kim_init();
-
-  // Set up and initialize LAMMPS Simulator model
-
-  if (simulatorModel) {
-    const std::string *sim_name, *sim_version;
-    std::string atom_type_sym_list;
-
-    simulatorModel->GetSimulatorName(&sim_name);
-    simulatorModel->GetSimulatorVersion(&sim_version);
-
-    if (comm->me == 0) {
-      std::string mesg("Using KIM Simulator Model : ");
-      mesg += kim_modelname;
-      mesg += "\n";
-      mesg += "For Simulator             : ";
-      mesg += *sim_name + " " + *sim_version + "\n";
-      mesg += "Running on                : LAMMPS ";
-      mesg += universe->version;
-      mesg += "\n";
-
-      if (screen) fputs(mesg.c_str(),screen);
-      if (logfile) fputs(mesg.c_str(),logfile);
-    }
-
-    if (*sim_name != "LAMMPS")
-      error->all(FLERR,"Incompatible KIM Simulator Model");
-  }
 }
 
 /* ----------------------------------------------------------------------
@@ -441,154 +402,29 @@ void PairKIM::coeff(int narg, char **arg)
 
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 
-  if (simulatorModel) {
-    simulatorModel->AddTemplateMap("atom-type-sym-list",atom_type_sym_list);
-    simulatorModel->CloseTemplateMap();
+  // setup mapping between LAMMPS unique elements and KIM species codes
+  if (kim_particle_codes_ok) {
+    delete [] kim_particle_codes;
+    kim_particle_codes = NULL;
+    kim_particle_codes_ok = false;
+  }
+  kim_particle_codes = new int[lmps_num_unique_elements];
+  kim_particle_codes_ok = true;
 
-    int len = strlen(atom_type_sym_list.c_str())+1;
-    char *strbuf = new char[len];
-    char *strword;
-
-    // validate species selection
-
-    int sim_num_species;
-    const std::string *sim_species;
-    simulatorModel->GetNumberOfSupportedSpecies(&sim_num_species);
-    for (int i=0; i < sim_num_species; ++i) {
-      simulatorModel->GetSupportedSpecies(i, &sim_species);
-      strcpy(strbuf,atom_type_sym_list.c_str());
-      strword = strtok(strbuf," \t");
-      while (strword) {
-        if ((strcmp(strword,"NULL") != 0) && (strcmp(sim_species->c_str(),strword) != 0))
-          error->all(FLERR,"Species not supported by KIM Simulator Model");
-        strword = strtok(NULL," \t");
-      }
-    }
-
-    int sim_fields, sim_lines;
-    const std::string *sim_field, *sim_value;
-    simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
-    for (int i=0; i < sim_fields; ++i) {
-      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
-      if (*sim_field == "units") {
-        simulatorModel->GetSimulatorFieldLine(i,0,&sim_value);
-        if (*sim_value != update->unit_style)
-          error->all(FLERR,"Incompatible units for KIM Simulator Model");
-        break;
-      }
-    }
-
-    for (int i=0; i < sim_fields; ++i) {
-      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
-      if (*sim_field == "model-init") {
-        for (int j=0; j < sim_lines; ++j) {
-          simulatorModel->GetSimulatorFieldLine(i,j,&sim_value);
-          input->one(sim_value->c_str());
-        }
-        break;
-      }
-    }
-
-    int sim_model_idx=-1;
-    for (int i=0; i < sim_fields; ++i) {
-      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
-      if (*sim_field == "model-defn") {
-        sim_model_idx = i;
-        break;
-      }
-    }
-
-    if (sim_model_idx < 0)
-      error->all(FLERR,"KIM Simulator Model has no Model definition");
-    else {
-      for (int j=0; j < sim_lines; ++j) {
-        simulatorModel->GetSimulatorFieldLine(sim_model_idx,j,&sim_value);
-        if (utils::strmatch(*sim_value,"^pair_style")) {
-          char *ptr,*sim_style;
-          char *style_args[64];
-          int style_narg = 0;
-          int len = strlen(sim_value->c_str())+1;
-          char *stylecmd = new char[len];
-          strcpy(stylecmd,sim_value->c_str());
-
-          // ignore first word (pair_style)
-          strtok(stylecmd," \t");
-          ptr = sim_style = strtok(NULL," \t");
-          while (ptr && (style_narg < 63)) {
-            ptr = strtok(NULL," \t");
-            if (!ptr) break;
-            style_args[style_narg] = ptr;
-            ++style_narg;
-          }
-
-          int dummy;
-          delete simulator_class;
-          simulator_class = force->new_pair(sim_style,1,dummy);
-          if (simulator_class) {
-            if (comm->me == 0) {
-              std::string mesg("Created KIM Simulator Model pair style: ");
-              mesg += sim_style;
-              mesg += "\n";
-
-              if (screen) fputs(mesg.c_str(),screen);
-              if (logfile) fputs(mesg.c_str(),logfile);
-            }
-          } else {
-            error->all(FLERR,"Failure to create simulator model pair style");
-          }
-          simulator_class->settings(style_narg,style_args);
-          delete[] stylecmd;
-        }
-      }
-      for (int j=0; j < sim_lines; ++j) {
-        simulatorModel->GetSimulatorFieldLine(sim_model_idx,j,&sim_value);
-        if (utils::strmatch(*sim_value,"^pair_coeff")) {
-          char *ptr;
-          char *coeff_args[64];
-          int coeff_narg = 0;
-          int len = strlen(sim_value->c_str())+1;
-          char *coeffcmd = new char[len];
-          strcpy(coeffcmd,sim_value->c_str());
-
-          // ignore first word (pair_coeff)
-          strtok(coeffcmd," \t");
-          ptr = strtok(NULL," \t");
-          while (ptr && (coeff_narg < 63)) {
-            coeff_args[coeff_narg] = ptr;
-            ++coeff_narg;
-            ptr = strtok(NULL," \t");
-          }
-
-          simulator_class->coeff(coeff_narg,coeff_args);
-          delete[] coeffcmd;
-        }
-      }
-    }
-    error->all(FLERR,(simulatorModel->ToString()).c_str());
-  } else {
-    // setup mapping between LAMMPS unique elements and KIM species codes
-    if (kim_particle_codes_ok) {
-      delete [] kim_particle_codes;
-      kim_particle_codes = NULL;
-      kim_particle_codes_ok = false;
-    }
-    kim_particle_codes = new int[lmps_num_unique_elements];
-    kim_particle_codes_ok = true;
-    for(int i = 0; i < lmps_num_unique_elements; i++) {
-      int supported;
-      int code;
-      KIM_Model_GetSpeciesSupportAndCode(
-          pkim,
-          KIM_SpeciesName_FromString(lmps_unique_elements[i]),
-          &supported,
-          &code);
-      if (supported) {
-        kim_particle_codes[i] = code;
-      } else {
-        std::string msg("create_kim_particle_codes: symbol not found: ");
-        msg += lmps_unique_elements[i];
-        error->all(FLERR, msg.c_str());
-      }
+  for(int i = 0; i < lmps_num_unique_elements; i++) {
+    int supported;
+    int code;
+    KIM_Model_GetSpeciesSupportAndCode(
+      pkim,
+      KIM_SpeciesName_FromString(lmps_unique_elements[i]),
+      &supported,
+      &code);
+    if (supported) {
+      kim_particle_codes[i] = code;
+    } else {
+      std::string msg("create_kim_particle_codes: symbol not found: ");
+      msg += lmps_unique_elements[i];
+      error->all(FLERR, msg.c_str());
     }
   }
 }
@@ -799,32 +635,6 @@ double PairKIM::memory_usage()
   return bytes;
 }
 
-/* ----------------------------------------------------------------------
-   simulator model support functions
-------------------------------------------------------------------------- */
-
-void PairKIM::simulator_init()
-{
-  int dummy;
-  // do not try with suffixes for now.
-  simulator_class = force->new_pair("lj/cut",1,dummy);
-  force->store_style(simulator_style,"lj/cut",1);
-  printf("Simulator model init: %s -> %s\n", kim_modelname, simulator_style);
-  char **args = new char*[1];
-  args[0] = (char *)"8.1500";
-  simulator_class->settings(1,args);
-  delete[] args;
-}
-
-void PairKIM::simulator_free()
-{
-  printf("Simulator model free: %s -> %s\n", kim_modelname, simulator_style);
-  delete[] simulator_style;
-  simulator_style = NULL;
-  delete simulator_class;
-  simulator_class = NULL;
-}
-
 /* ----------------------------------------------------------------------
    KIM-specific interface
 ------------------------------------------------------------------------- */
@@ -902,26 +712,21 @@ void PairKIM::kim_init()
     kim_modelname,
     &requestedUnitsAccepted,
     &pkim);
+  if (kimerror) error->all(FLERR,"KIM ModelCreate failed");
+  else if (!requestedUnitsAccepted)
+    error->all(FLERR,"KIM Model did not accept the requested unit system");
+
+  // check that the model does not require unknown capabilities
+  kimerror = check_for_routine_compatibility();
+  if (kimerror)
+    error->all(FLERR,
+               "KIM Model requires unknown Routines.  Unable to proceed.");
+
+  kimerror = KIM_Model_ComputeArgumentsCreate(pkim, &pargs);
   if (kimerror) {
-    kimerror = KIM::SimulatorModel::Create(kim_modelname,&simulatorModel);
-    if (kimerror) error->all(FLERR,"KIM ModelCreate failed");
-    else return;
-  } else {
-    if (!requestedUnitsAccepted)
-      error->all(FLERR,"KIM Model did not accept the requested unit system");
-
-    // check that the model does not require unknown capabilities
-    kimerror = check_for_routine_compatibility();
-    if (kimerror)
-      error->all(FLERR,
-                 "KIM Model requires unknown Routines.  Unable to proceed.");
-
-    kimerror = KIM_Model_ComputeArgumentsCreate(pkim, &pargs);
-    if (kimerror) {
-      KIM_Model_Destroy(&pkim);
-      error->all(FLERR,"KIM ComputeArgumentsCreate failed");
-    } else kim_init_ok = true;
-  }
+    KIM_Model_Destroy(&pkim);
+    error->all(FLERR,"KIM ComputeArgumentsCreate failed");
+  } else kim_init_ok = true;
 
   // determine KIM Model capabilities (used in this function below)
   set_kim_model_has_flags();
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 37a6be1e5b..aa33b9b271 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -69,7 +69,6 @@ class KIM_API_model;
 extern "C" {
 #include "KIM_SimulatorHeaders.h"
 }
-#include "KIM_SimulatorModel.hpp"
 
 namespace LAMMPS_NS {
 
@@ -121,7 +120,6 @@ class PairKIM : public Pair {
   KIM_TemperatureUnit temperatureUnit;
   KIM_TimeUnit timeUnit;
 
-  KIM::SimulatorModel * simulatorModel;
   KIM_Model * pkim;
   KIM_ComputeArguments * pargs;
 
@@ -152,12 +150,6 @@ class PairKIM : public Pair {
                                   // is in molecular mode
   int** lmps_stripped_neigh_ptr;  // pointer into lists
 
-  // LAMMPS Simulator model support
-  Pair *simulator_class;
-  char *simulator_style;
-  virtual void simulator_init();
-  virtual void simulator_free();
-
   // KIM specific helper functions
   virtual void set_contributing();
   virtual void kim_init();
@@ -191,7 +183,10 @@ The KIM model was unable, for some reason, to complete the computation.
 
 E: 'KIMvirial' or 'LAMMPSvirial' not supported with kim-api.
 
-"KIMvirial or "LAMMPSvirial" found on the pair_style line.  These keys are not supported kim-api. (The virial computation is always performed by LAMMPS.) Please remove these keys, make sure the KIM model you are using supports kim-api, and rerun.
+"KIMvirial or "LAMMPSvirial" found on the pair_style line.  These keys
+are not supported kim-api.  (The virial computation is always performed
+by LAMMPS.) Please remove these keys, make sure the KIM model you are
+using supports kim-api, and rerun.
 
 E: Illegal pair_style command
 

From 2ee02cfadd4484833fa32c6a503c0941ce83fb98 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 24 May 2019 11:27:09 -0600
Subject: [PATCH 106/760] Don't reallocate views every time in
 neigh_bond_kokkos

---
 src/KOKKOS/neigh_bond_kokkos.cpp | 8 ++++++--
 src/atom.h                       | 1 +
 2 files changed, 7 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp
index 05a6fd605c..34858ff1e1 100644
--- a/src/KOKKOS/neigh_bond_kokkos.cpp
+++ b/src/KOKKOS/neigh_bond_kokkos.cpp
@@ -200,6 +200,7 @@ void NeighBondKokkos<DeviceType>::build_topology_kk()
 {
   atomKK->sync(execution_space, X_MASK | TAG_MASK);
   int nall = atom->nlocal + atom->nghost;
+  int nmax = atom->nmax;
 
   nlocal = atom->nlocal;
   x = atomKK->k_x.view<DeviceType>();
@@ -215,7 +216,9 @@ void NeighBondKokkos<DeviceType>::build_topology_kk()
 
   int* map_array_host = atom->get_map_array();
   int map_size = atom->get_map_size();
-  k_map_array = DAT::tdual_int_1d("NeighBond:map_array",map_size);
+  int map_maxarray = atom->get_map_maxarray();
+  if (map_maxarray > k_map_array.extent(0))
+    k_map_array = DAT::tdual_int_1d("NeighBond:map_array",map_maxarray);
   for (int i=0; i<map_size; i++)
     k_map_array.h_view[i] = map_array_host[i];
   k_map_array.template modify<LMPHostType>();
@@ -223,7 +226,8 @@ void NeighBondKokkos<DeviceType>::build_topology_kk()
   map_array = k_map_array.view<DeviceType>();
 
   int* sametag_host = atomKK->sametag;
-  k_sametag = DAT::tdual_int_1d("NeighBond:sametag",nall);
+  if (nmax > k_sametag.extent(0))
+    k_sametag = DAT::tdual_int_1d("NeighBond:sametag",nmax);
   for (int i=0; i<nall; i++)
     k_sametag.h_view[i] = sametag_host[i];
   k_sametag.template modify<LMPHostType>();
diff --git a/src/atom.h b/src/atom.h
index b2a657cf1a..6a26c24dfe 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -286,6 +286,7 @@ class Atom : protected Pointers {
 
   inline int* get_map_array() {return map_array;};
   inline int get_map_size() {return map_tag_max+1;};
+  inline int get_map_maxarray() {return map_maxarray+1;};
 
   bigint memory_usage();
   int memcheck(const char *);

From fc8a639d585c7325eb08e2044a274a3b514043d8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 24 May 2019 19:39:15 -0400
Subject: [PATCH 107/760] add documentation for kim_style command. update a few
 KIM related doc files

---
 doc/src/Commands_all.txt     |  1 +
 doc/src/Packages_details.txt | 11 +++--
 doc/src/commands_list.txt    |  1 +
 doc/src/kim_query.txt        |  3 +-
 doc/src/kim_style.txt        | 81 ++++++++++++++++++++++++++++++++++++
 doc/src/lammps.book          |  1 +
 doc/src/pair_kim.txt         |  3 +-
 src/KIM/README               |  6 +--
 8 files changed, 99 insertions(+), 8 deletions(-)
 create mode 100644 doc/src/kim_style.txt

diff --git a/doc/src/Commands_all.txt b/doc/src/Commands_all.txt
index 52c2e67e2e..d76ffac14c 100644
--- a/doc/src/Commands_all.txt
+++ b/doc/src/Commands_all.txt
@@ -69,6 +69,7 @@ An alphabetic list of all general LAMMPS commands.
 "include"_include.html,
 "jump"_jump.html,
 "kim_query"_kim_query.html,
+"kim_style"_kim_style.html,
 "kspace_modify"_kspace_modify.html,
 "kspace_style"_kspace_style.html,
 "label"_label.html,
diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 352a38af84..19c7e96fe9 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -342,7 +342,10 @@ A "pair_style kim"_pair_kim.html command which is a wrapper on the
 Knowledge Base for Interatomic Models (KIM) repository of interatomic
 potentials, enabling any of them to be used in LAMMPS simulations.
 Also a "kim_query"_kim_query.html command, which allows to query
-the OpenKIM database for stored properties.
+the OpenKIM database for stored properties, and a
+"kim_style"_kim_style.html command, which serves as a front end to
+generating LAMMPS input on-the-fly for KIM simulator models and native
+KIM models.
 
 To use this package you must have the KIM library available on your
 system.
@@ -352,8 +355,10 @@ https://openkim.org.  The KIM project is led by Ellad Tadmor and Ryan
 Elliott (U Minnesota).
 
 [Authors:] Ryan Elliott (U Minnesota) is the main developer for the KIM
-API which the "pair_style kim"_pair_kim.html command uses.  He
-developed the pair style.
+API which the "pair_style kim"_pair_kim.html command uses.  He developed
+the pair style.  Axel Kohlmeyer (Temple U) contributed the
+"kim_query"_kim_query.html and "kim_style"_kim_style.html commands in
+close collaboration with Ryan.
 
 [Install:]
 
diff --git a/doc/src/commands_list.txt b/doc/src/commands_list.txt
index cf716df9ac..39d2f7c7d0 100644
--- a/doc/src/commands_list.txt
+++ b/doc/src/commands_list.txt
@@ -54,6 +54,7 @@ Commands :h1
    info
    jump
    kim_query
+   kim_style
    kspace_modify
    kspace_style
    label
diff --git a/doc/src/kim_query.txt b/doc/src/kim_query.txt
index c581de0ebb..84eca6e676 100644
--- a/doc/src/kim_query.txt
+++ b/doc/src/kim_query.txt
@@ -43,4 +43,5 @@ See the "Build package"_Build_package.html doc page for more info.
 
 [Related commands:]
 
-"pair_style kim"_pair_kim.html, "variable"_variable.html
+"pair_style kim"_pair_kim.html, "kim_style"_kim_style.html,
+"variable"_variable.html
diff --git a/doc/src/kim_style.txt b/doc/src/kim_style.txt
new file mode 100644
index 0000000000..ab605c017a
--- /dev/null
+++ b/doc/src/kim_style.txt
@@ -0,0 +1,81 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+kim_style command :h3
+
+[Syntax:]
+
+kim_style mode model args :pre
+
+mode = {init} or {define} 
+model = name of the KIM model (potential or simulator model) or NULL
+args = atom type to species mapping ({define} option only, one entry per atom type) :ul
+
+[Examples:]
+
+kim_style init ex_sim_model_Si_mod_tersoff
+kim_style define NULL Si Si
+kim_style define LennardJones_Ar Ar :pre
+
+[Description:]
+
+The kim_style command is a high-level wrapper around the
+"Knowledge Base for Interatomic Models (OpenKIM)"_https://openkim.org
+repository of interatomic potentials, so that they can be used by
+LAMMPS scripts.  It does not implement any computations directly, but
+rather will generate LAMMPS input commands based on the information
+retrieved from the OpenKIM repository.  It is primarily meant to realize
+so-called "KIM Simulator Models", which are OpenKIM repository entries
+of models using native features of the simulation engine, i.e. LAMMPS
+in this case, but it also supports realizing conventional KIM models
+via the "pair_style kim"_pair_kim.html command.
+
+The kim_style command has two modes, {init} and {define}, indicated by
+the first argument to the kim_style command.  An {init} mode command
+must be issued [before] the simulation box is created, while the {define}
+mode version may only be used [after] the simulation box exists.  The
+{init} mode version is only required, if the KIM model requires it.
+The second argument to the kim_style command is the KIM model ID.  It
+can be set to NULL in the kim_style define command, if it was already
+set in a kim_style init command.  Otherwise, the two model IDs must match.
+
+Only the kim_style define command allows additional arguments.  Those
+are used to map the atom types in LAMMPS to the available species in
+the KIM model.  This is equivalent to the arguments following
+"pair_coeff * *" in a "kim"_pair_kim.html pair style. Thus the command
+
+kim_style define LennardJones_Ar Ar :pre
+
+will generate the LAMMPS input commands:
+
+pair_style kim LennardJones_Ar
+pair_coeff * * Ar :pre
+
+For simulator models, the generated input commands may be more complex
+and require that LAMMPS is built with the required packages included.
+The commands generated by the kim_style command, can be copied to the
+screen or log file, through the "echo"_echo.html command.
+The kim_style command will also validate, that the selected simulator
+model was generated for the LAMMPS MD code and not some other software.
+In addition, the version strings for LAMMPS version used for defining
+the simulator model and the LAMMPS version being currently run are
+printed, so that it can be tracked down, if there are any incompatible
+changes to input script or command syntax between the two LAMMPS versions.
+
+[Restrictions:]
+
+This command is part of the KIM package.  It is only enabled if
+LAMMPS was built with that package.  Furthermore, its correct
+functioning depends on compiling LAMMPS with all required packages
+installed that are required by the commands embedded in any KIM
+simulator models used.
+See the "Build package"_Build_package.html doc page for more info.
+
+[Related commands:]
+
+"pair_style kim"_pair_kim.html, "kim_query"_kim_query.html
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 500690597d..cedb6ea709 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -168,6 +168,7 @@ include.html
 info.html
 jump.html
 kim_query.html
+kim_style.html
 label.html
 lattice.html
 log.html
diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt
index a415ac606b..523bd89d7c 100644
--- a/doc/src/pair_kim.txt
+++ b/doc/src/pair_kim.txt
@@ -112,6 +112,7 @@ kim-api package version 2.0.0 and higher.
 
 [Related commands:]
 
-"pair_coeff"_pair_coeff.html
+"pair_coeff"_pair_coeff.html, "kim_style"_kim_style.html,
+"kim_query"_kim_query.html
 
 [Default:] none
diff --git a/src/KIM/README b/src/KIM/README
index a69206596f..4f52d69a67 100644
--- a/src/KIM/README
+++ b/src/KIM/README
@@ -13,8 +13,8 @@ Using this package requires the KIM library and its models
 system.  The library can be downloaded and built in lib/kim or
 elsewhere on your system, which must be done before bulding LAMMPS
 with this package.  Details of the download, build, and install
-process for KIM are given in the lib/kim/README file, and scripts will
-soon be provided to help automate the process.  Also see the LAMMPS
+process for KIM are given in the lib/kim/README file, and scripts
+are provided to help automate the process.  Also see the LAMMPS
 manual for general information on building LAMMPS with external
 libraries.  The settings in the Makefile.lammps file in lib/kim must
 be correct for LAMMPS to build correctly with this package installed.
@@ -24,6 +24,6 @@ Makefile.lammps file usually will not need to be changed.
 Once you have successfully built LAMMPS with this package and the KIM
 library you can test it using an input file from the examples dir:
 
-./lmp_serial < lammps/examples/kim/in.kim.lj
+./lmp_serial -in lammps/examples/kim/in.kim.lj
 
 This pair_style was written by Ryan S. Elliott (U Minn).

From e82e1c695a8233905fe2d35babb4b1f13e5a5fe4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 24 May 2019 19:45:48 -0400
Subject: [PATCH 108/760] correct links in package documentation

---
 doc/src/Packages_details.txt | 42 ++++++++++++++++++------------------
 1 file changed, 21 insertions(+), 21 deletions(-)

diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 4f9bcc1910..1528adc420 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -208,7 +208,7 @@ available on your system.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#compress on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -358,7 +358,7 @@ developed the pair style.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#kim on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -404,7 +404,7 @@ lib/kokkos.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#kokkos on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -477,7 +477,7 @@ Cawkwell, Anders Niklasson, and Christian Negre.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#latte on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -654,7 +654,7 @@ University of Chicago.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#mscg on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -686,7 +686,7 @@ and Vincent Natoli (Stone Ridge Technolgy).
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#opt on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -743,7 +743,7 @@ connections at hinge points.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#poems on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -775,7 +775,7 @@ lib/python/README for more details.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#python on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -965,7 +965,7 @@ and LBNL.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#voronoi on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -1017,7 +1017,7 @@ atomic information to continuum fields.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#user-atc on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -1044,7 +1044,7 @@ model.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#user-awpmd on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -1184,7 +1184,7 @@ Tribello.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#user-plumed on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -1362,7 +1362,7 @@ H5MD format.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#user-h5md on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -1400,7 +1400,7 @@ NOTE: the USER-INTEL package contains styles that require using the
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#user-intel on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -1620,7 +1620,7 @@ at
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#user-molfile on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -1660,7 +1660,7 @@ tools:
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#user-netcdf on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -1704,7 +1704,7 @@ install/un-install the package and build LAMMPS in the usual manner:
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#user-omp on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -1788,7 +1788,7 @@ without changes to LAMMPS itself.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#user-qmmm on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -1846,7 +1846,7 @@ on your system.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#user-quip on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -1964,7 +1964,7 @@ Dynamics, Ernst Mach Institute, Germany).
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#user-smd on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]
@@ -2090,7 +2090,7 @@ system.
 [Install:]
 
 This package has "specific installation
-instructions"_Build_extras.html#gpu on the "Build
+instructions"_Build_extras.html#user-vtk on the "Build
 extras"_Build_extras.html doc page.
 
 [Supporting info:]

From ee5fa04732588646047111488bd5f4fec2870772 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 24 May 2019 22:41:28 -0400
Subject: [PATCH 109/760] create internal fix via modify->add_fix() so it does
 not get logged

---
 src/KIM/kim_style.cpp | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/src/KIM/kim_style.cpp b/src/KIM/kim_style.cpp
index 865f6827ab..53bf2958b3 100644
--- a/src/KIM/kim_style.cpp
+++ b/src/KIM/kim_style.cpp
@@ -104,7 +104,11 @@ void KimStyle::do_init(char *model)
 
   int ifix = modify->find_fix("KIM_MODEL_STORE");
   if (ifix >= 0) modify->delete_fix(ifix);
-  input->one("fix KIM_MODEL_STORE all STORE/KIM");
+  char *fixarg[3];
+  fixarg[0] = (char *)"KIM_MODEL_STORE";
+  fixarg[1] = (char *)"all";
+  fixarg[2] = (char *)"STORE/KIM";
+  modify->add_fix(3,fixarg);
   ifix = modify->find_fix("KIM_MODEL_STORE");
 
   FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];

From 5a929aff6ed77043341a396ecf30b25d14add523 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 24 May 2019 22:42:40 -0400
Subject: [PATCH 110/760] error out if kim_style init is required but wasn't
 called

---
 src/KIM/kim_style.cpp | 14 ++++++++++++--
 1 file changed, 12 insertions(+), 2 deletions(-)

diff --git a/src/KIM/kim_style.cpp b/src/KIM/kim_style.cpp
index 53bf2958b3..d906d56041 100644
--- a/src/KIM/kim_style.cpp
+++ b/src/KIM/kim_style.cpp
@@ -240,17 +240,27 @@ void KimStyle::do_defn(int narg, char **arg)
       }
     }
     delete[] strbuf;
-    
+
+    // check if units are unchanged, and if kim_style init was required
+
     int sim_fields, sim_lines;
     const std::string *sim_field, *sim_value;
     simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
     for (int i=0; i < sim_fields; ++i) {
       simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
+
       if (*sim_field == "units") {
         simulatorModel->GetSimulatorFieldLine(i,0,&sim_value);
         if (*sim_value != update->unit_style)
           error->all(FLERR,"Incompatible units for KIM Simulator Model");
-        break;
+      }
+
+      if ((ifix < 0) && ( *sim_field == "model-init")) {
+        for (int j=0; j < sim_lines; ++j) {
+          simulatorModel->GetSimulatorFieldLine(i,j,&sim_value);
+          if (*sim_value != "")
+            error->all(FLERR,"Must use 'kim_style init' with this model");
+        }
       }
     }
 

From c3897212e2fe7531c6cd37d0165b2c7a419f54da Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 24 May 2019 22:44:03 -0400
Subject: [PATCH 111/760] must call ClearTemplateMap(), so kim_style define may
 be called multiple times

---
 src/KIM/kim_style.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/KIM/kim_style.cpp b/src/KIM/kim_style.cpp
index d906d56041..323832fbad 100644
--- a/src/KIM/kim_style.cpp
+++ b/src/KIM/kim_style.cpp
@@ -279,6 +279,7 @@ void KimStyle::do_defn(int narg, char **arg)
     if (sim_model_idx < 0)
       error->all(FLERR,"KIM Simulator Model has no Model definition");
 
+    simulatorModel->ClearTemplateMap();
   } else {
     
     // not a simulator model. issue pair_style and pair_coeff commands.

From 264f6e1630e3d4730953c9ca4b169a5631de3d34 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 24 May 2019 22:44:41 -0400
Subject: [PATCH 112/760] whitespace cleanup

---
 src/KIM/kim_style.cpp | 9 +++++++--
 1 file changed, 7 insertions(+), 2 deletions(-)

diff --git a/src/KIM/kim_style.cpp b/src/KIM/kim_style.cpp
index 323832fbad..e8aee77b66 100644
--- a/src/KIM/kim_style.cpp
+++ b/src/KIM/kim_style.cpp
@@ -113,17 +113,19 @@ void KimStyle::do_init(char *model)
 
   FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
   fix_store->setptr("model_name", (void *) model);
-  
+
   int kimerror;
   KIM::SimulatorModel * simulatorModel;
   kimerror = KIM::SimulatorModel::Create(model,&simulatorModel);
 
   // not a Kim Simulator Model; nothing else to do here.
+
   if (kimerror) return;
 
   fix_store->setptr("simulator_model", (void *) simulatorModel);
 
   // need to call this to have access to (some) simulator model init data.
+
   simulatorModel->CloseTemplateMap();
 
   int sim_fields, sim_lines;
@@ -131,6 +133,7 @@ void KimStyle::do_init(char *model)
   simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
 
   // set units
+
   for (int i=0; i < sim_fields; ++i) {
     simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
     if (*sim_field == "units") {
@@ -143,6 +146,7 @@ void KimStyle::do_init(char *model)
   }
 
   // init model
+
   for (int i=0; i < sim_fields; ++i) {
     simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
     if (*sim_field == "model-init") {
@@ -155,6 +159,7 @@ void KimStyle::do_init(char *model)
   }
 
   // reset template map.
+
   simulatorModel->ClearTemplateMap();
 }
 
@@ -281,7 +286,7 @@ void KimStyle::do_defn(int narg, char **arg)
 
     simulatorModel->ClearTemplateMap();
   } else {
-    
+
     // not a simulator model. issue pair_style and pair_coeff commands.
     // NOTE: all references to arg must appear before calls to input->one()
     // as that will reset the argument vector.

From c2a200fe85907d7c4ef85147a702f7c13fde4297 Mon Sep 17 00:00:00 2001
From: "Vishnu V. Krishnan" <vishnugb@gmail.com>
Date: Sun, 26 May 2019 14:00:21 +0530
Subject: [PATCH 113/760] A function logfreq3(), for logarithmical spacing
 Unlike logfreq(), this also allows for fractional ratios Resolves #1471

---
 doc/src/variable.txt | 16 +++++++--
 src/variable.cpp     | 82 ++++++++++++++++++++++++++++++++++++++------
 2 files changed, 84 insertions(+), 14 deletions(-)

diff --git a/doc/src/variable.txt b/doc/src/variable.txt
index e90e9bd04b..7951ecfb86 100644
--- a/doc/src/variable.txt
+++ b/doc/src/variable.txt
@@ -52,7 +52,7 @@ style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {st
                      sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x),
                      random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x)
                      ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z),
-                     stride(x,y,z), stride2(x,y,z,a,b,c),
+                     logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c),
                      vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
     group functions = count(group), mass(group), charge(group),
                       xcm(group,dim), vcm(group,dim), fcm(group,dim),
@@ -459,8 +459,8 @@ Math functions: sqrt(x), exp(x), ln(x), log(x), abs(x), \
      sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), \
      random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), \
      ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), \
-     stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), \
-     swiggle(x,y,z), cwiggle(x,y,z)
+     logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), \
+     vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
 Group functions: count(ID), mass(ID), charge(ID), xcm(ID,dim), \
      vcm(ID,dim), fcm(ID,dim), bound(ID,dir), \
      gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), \
@@ -670,6 +670,16 @@ sequence of output timesteps:
 
 100,150,200,...950,1000,1500,2000,...9500,10000,15000,etc :pre
 
+The logfreq3(x,y,z) function generates y points between x and z (inclusive),
+that are separated by a multiplicative ratio: (z/x)^(1/(y-1)). Constraints
+are: x,z > 0, y > 1, z-x >= y-1. For eg., if logfreq3(10,25,1000) is used in
+a variable by the "fix print"_fix_print.html command, then the interval
+between 10 and 1000 is divided into 24 parts with a multiplicative
+separation of ~1.21, and it will generate the following sequence of output
+timesteps:
+
+10, 13, 15, 18, 22, 27, 32,...384, 465, 563, 682, 826, 1000 :pre
+
 The stride(x,y,z) function uses the current timestep to generate a new
 timestep.  X,y >= 0 and z > 0 and x <= y are required.  The generated
 timesteps increase in increments of z, from x to y, i.e. it generates
diff --git a/src/variable.cpp b/src/variable.cpp
index 56b66cad0d..251abf0eff 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -63,8 +63,8 @@ enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,MODULO,UNARY,
      NOT,EQ,NE,LT,LE,GT,GE,AND,OR,XOR,
      SQRT,EXP,LN,LOG,ABS,SIN,COS,TAN,ASIN,ACOS,ATAN,ATAN2,
      RANDOM,NORMAL,CEIL,FLOOR,ROUND,RAMP,STAGGER,LOGFREQ,LOGFREQ2,
-     STRIDE,STRIDE2,VDISPLACE,SWIGGLE,CWIGGLE,GMASK,RMASK,GRMASK,
-     IS_ACTIVE,IS_DEFINED,IS_AVAILABLE,
+     LOGFREQ3,STRIDE,STRIDE2,VDISPLACE,SWIGGLE,CWIGGLE,GMASK,RMASK,
+     GRMASK,IS_ACTIVE,IS_DEFINED,IS_AVAILABLE,
      VALUE,ATOMARRAY,TYPEARRAY,INTARRAY,BIGINTARRAY,VECTORARRAY};
 
 // customize by adding a special function
@@ -2294,8 +2294,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
      sqrt(),exp(),ln(),log(),abs(),sin(),cos(),tan(),asin(),acos(),atan(),
      atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),
      ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z),
-     stride(x,y,z),vdisplace(x,y),swiggle(x,y,z),cwiggle(x,y,z),
-     gmask(x),rmask(x),grmask(x,y)
+     logfreq3(x,y,z),stride(x,y,z),vdisplace(x,y),swiggle(x,y,z),
+     cwiggle(x,y,z),gmask(x),rmask(x),grmask(x,y)
 ---------------------------------------------------------------------- */
 
 double Variable::collapse_tree(Tree *tree)
@@ -2702,6 +2702,35 @@ double Variable::collapse_tree(Tree *tree)
     return tree->value;
   }
 
+  if (tree->type == LOGFREQ3) {
+    int ivalue1 = static_cast<int> (collapse_tree(tree->first));
+    int ivalue2 = static_cast<int> (collapse_tree(tree->second));
+    int ivalue3 = static_cast<int> (collapse_tree(tree->extra[0]));
+    if (tree->first->type != VALUE || tree->second->type != VALUE ||
+        tree->extra[0]->type != VALUE) return 0.0;
+    tree->type = VALUE;
+    if (ivalue1 <= 0 || ivalue2 <= 1 || ivalue3 <= 0 ||
+        ivalue3-ivalue1+1 < ivalue2 )
+      error->all(FLERR,"Invalid math function in variable formula");
+    if (update->ntimestep < ivalue1) tree->value = ivalue1;
+    //else if (update->ntimestep <= ivalue3){
+    else {
+      tree->value = ivalue1;
+      double logsp = ivalue1;
+      double factor = pow(((double)ivalue3)/ivalue1, 1.0/(ivalue2-1));
+      int linsp = ivalue1;
+      while (update->ntimestep >= (tree->value)) {
+        logsp *= factor;
+        linsp++;
+        if (linsp > logsp) tree->value = linsp;
+        else tree->value = ceil(logsp)-(((int)ceil(logsp)-1)/ivalue3);
+      }
+    }
+    if (update->ntimestep > ivalue3)
+      error->all(FLERR,"Calls to variable exceeded limit");
+    return tree->value;
+  }
+
   if (tree->type == STRIDE) {
     int ivalue1 = static_cast<int> (collapse_tree(tree->first));
     int ivalue2 = static_cast<int> (collapse_tree(tree->second));
@@ -2817,8 +2846,8 @@ double Variable::collapse_tree(Tree *tree)
      sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan(),
      atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),
      ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z),
-     stride(x,y,z),stride2(x,y,z),vdisplace(x,y),swiggle(x,y,z),
-     cwiggle(x,y,z),gmask(x),rmask(x),grmask(x,y)
+     logfreq3(x,y,z),stride(x,y,z),stride2(x,y,z),vdisplace(x,y),
+     swiggle(x,y,z),cwiggle(x,y,z),gmask(x),rmask(x),grmask(x,y)
 ---------------------------------------------------------------------- */
 
 double Variable::eval_tree(Tree *tree, int i)
@@ -3297,8 +3326,8 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow)
      sqrt(),exp(),ln(),log(),abs(),sin(),cos(),tan(),asin(),acos(),atan(),
      atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),
      ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z),
-     stride(x,y,z),stride2(x,y,z,a,b,c),vdisplace(x,y),swiggle(x,y,z),
-     cwiggle(x,y,z)
+     logfreq3(x,y,z),stride(x,y,z),stride2(x,y,z,a,b,c),vdisplace(x,y),
+     swiggle(x,y,z),cwiggle(x,y,z)
 ------------------------------------------------------------------------- */
 
 int Variable::math_function(char *word, char *contents, Tree **tree,
@@ -3318,9 +3347,9 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
       strcmp(word,"floor") && strcmp(word,"round") &&
       strcmp(word,"ramp") && strcmp(word,"stagger") &&
       strcmp(word,"logfreq") && strcmp(word,"logfreq2") &&
-      strcmp(word,"stride") && strcmp(word,"stride2") &&
-      strcmp(word,"vdisplace") && strcmp(word,"swiggle") &&
-      strcmp(word,"cwiggle"))
+      strcmp(word,"logfreq3") && strcmp(word,"stride") &&
+      strcmp(word,"stride2") && strcmp(word,"vdisplace") &&
+      strcmp(word,"swiggle") && strcmp(word,"cwiggle"))
     return 0;
 
   // parse contents for comma-separated args
@@ -3580,6 +3609,37 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
       argstack[nargstack++] = ceil(value);
     }
 
+  } else if (strcmp(word,"logfreq3") == 0) {
+    if (narg != 3)
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
+    if (tree) newtree->type = LOGFREQ3;
+    else {
+      int ivalue1 = static_cast<int> (value1);
+      int ivalue2 = static_cast<int> (value2);
+      int ivalue3 = static_cast<int> (values[0]);
+      if (ivalue1 <= 0 || ivalue2 <= 1 || ivalue3 <= 0 ||
+          ivalue3-ivalue1+1 < ivalue2 )
+        print_var_error(FLERR,"Invalid math function in variable formula",ivar);
+      double value;
+      if (update->ntimestep < ivalue1) value = ivalue1;
+      //else if (update->ntimestep <= ivalue3){
+      else {
+        value = ivalue1;
+        double logsp = ivalue1;
+        double factor = pow(((double)ivalue3)/ivalue1, 1.0/(ivalue2-1));
+        int linsp = ivalue1;
+        while (update->ntimestep >= value) {
+          logsp *= factor;
+          linsp++;
+          if (linsp > logsp) value = linsp;
+          else value = ceil(logsp)-(((int)ceil(logsp)-1)/ivalue3);
+        }
+      }
+      if (update->ntimestep > ivalue3)
+        error->all(FLERR,"Calls to variable exceeded limit");
+      argstack[nargstack++] = value;
+    }
+
   } else if (strcmp(word,"stride") == 0) {
     if (narg != 3)
       print_var_error(FLERR,"Invalid math function in variable formula",ivar);

From 97be57be7bafebe04fbad284665a097132631b5a Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 26 May 2019 15:53:49 -0600
Subject: [PATCH 114/760] additional topology overflow check for reactions

---
 doc/src/fix_bond_react.txt       |  7 +++++++
 src/USER-MISC/fix_bond_react.cpp | 10 ++++++++++
 2 files changed, 17 insertions(+)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index af443ede92..c0dfe3313a 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -203,6 +203,13 @@ new types must also be defined during the setup of a given simulation.
 A discussion of correctly handling this is also provided on the
 "molecule"_molecule.html command page.
 
+NOTE: When a reaction includes edge atoms, it is possible that the
+resulting topology/atom (e.g. special bonds, dihedrals, etc.) exceeds
+both that of the reaction templates and the existing system. As when
+inserting molecules, this topology overflow must be accounted for by
+using the relevant "extra" keywords to the "read_data"_read_data.html
+or "create_box"_create_box.html commands.
+
 The map file is a text document with the following format:
 
 A map file has a header and a body. The header of map file the
diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 5d624ad7f4..4916a91b99 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -2322,6 +2322,8 @@ void FixBondReact::update_everything()
                   nspecial[atom->map(update_mega_glove[jj+1][i])][1]++;
                   nspecial[atom->map(update_mega_glove[jj+1][i])][2]++;
                 }
+                if (nspecial[atom->map(update_mega_glove[jj+1][i])][2] > atom->maxspecial)
+                  error->one(FLERR,"Bond/react special bond generation overflow");
                 for (int n = nspecial[atom->map(update_mega_glove[jj+1][i])][2]-1; n > insert_num; n--) {
                   special[atom->map(update_mega_glove[jj+1][i])][n] = special[atom->map(update_mega_glove[jj+1][i])][n-1];
                 }
@@ -2383,6 +2385,8 @@ void FixBondReact::update_everything()
                 bond_type[atom->map(update_mega_glove[jj+1][i])][insert_num] = twomol->bond_type[j][p];
                 bond_atom[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->bond_atom[j][p]-1][1][rxnID]][i];
                 num_bond[atom->map(update_mega_glove[jj+1][i])]++;
+                if (num_bond[atom->map(update_mega_glove[jj+1][i])] > atom->bond_per_atom)
+                  error->one(FLERR,"Bond/react bonds/atom exceed system bonds/atom");
                 delta_bonds++;
               }
             }
@@ -2457,6 +2461,8 @@ void FixBondReact::update_everything()
                   angle_atom2[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->angle_atom2[j][p]-1][1][rxnID]][i];
                   angle_atom3[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->angle_atom3[j][p]-1][1][rxnID]][i];
                   num_angle[atom->map(update_mega_glove[jj+1][i])]++;
+                  if (num_angle[atom->map(update_mega_glove[jj+1][i])] > atom->angle_per_atom)
+                    error->one(FLERR,"Bond/react angles/atom exceed system angles/atom");
                   delta_angle++;
                 }
               }
@@ -2538,6 +2544,8 @@ void FixBondReact::update_everything()
                   dihedral_atom3[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->dihedral_atom3[j][p]-1][1][rxnID]][i];
                   dihedral_atom4[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->dihedral_atom4[j][p]-1][1][rxnID]][i];
                   num_dihedral[atom->map(update_mega_glove[jj+1][i])]++;
+                  if (num_dihedral[atom->map(update_mega_glove[jj+1][i])] > atom->dihedral_per_atom)
+                    error->one(FLERR,"Bond/react dihedrals/atom exceed system dihedrals/atom");
                   delta_dihed++;
                 }
               }
@@ -2619,6 +2627,8 @@ void FixBondReact::update_everything()
                   improper_atom3[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->improper_atom3[j][p]-1][1][rxnID]][i];
                   improper_atom4[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->improper_atom4[j][p]-1][1][rxnID]][i];
                   num_improper[atom->map(update_mega_glove[jj+1][i])]++;
+                  if (num_improper[atom->map(update_mega_glove[jj+1][i])] > atom->improper_per_atom)
+                    error->one(FLERR,"Bond/react impropers/atom exceed system impropers/atom");
                   delta_imprp++;
                 }
               }

From e133c60ff5bfd4e7d356f7fc1af1621a7e1cd4aa Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 26 May 2019 20:28:28 -0600
Subject: [PATCH 115/760] bond/react docs: better English

---
 doc/src/fix_bond_react.txt | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index c0dfe3313a..ddebe8b611 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -205,10 +205,10 @@ A discussion of correctly handling this is also provided on the
 
 NOTE: When a reaction includes edge atoms, it is possible that the
 resulting topology/atom (e.g. special bonds, dihedrals, etc.) exceeds
-both that of the reaction templates and the existing system. As when
-inserting molecules, this topology overflow must be accounted for by
-using the relevant "extra" keywords to the "read_data"_read_data.html
-or "create_box"_create_box.html commands.
+that of the existing system and reaction templates. As when inserting
+molecules, enough space for this increased topology/atom must be
+reserved by using the relevant "extra" keywords to the
+"read_data"_read_data.html or "create_box"_create_box.html commands.
 
 The map file is a text document with the following format:
 

From 4619018eadc0f9e23bc347d5df53b745a15b60d0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 27 May 2019 23:26:26 -0400
Subject: [PATCH 116/760] provide more simulator model variant input examples

---
 examples/kim/data.VOH                         | 118 ++++++++++++++++++
 examples/kim/in.kim.VOH.simulator.model       |  24 ++++
 examples/kim/in.kim.ex_si_1.simulator_model   |  69 ++++++++++
 examples/kim/in.kim.ex_si_2.simulator_model   |  69 ++++++++++
 ...ulator-model => in.kim.lj.simulator-model} |   7 +-
 5 files changed, 284 insertions(+), 3 deletions(-)
 create mode 100644 examples/kim/data.VOH
 create mode 100644 examples/kim/in.kim.VOH.simulator.model
 create mode 100644 examples/kim/in.kim.ex_si_1.simulator_model
 create mode 100644 examples/kim/in.kim.ex_si_2.simulator_model
 rename examples/kim/{in.kim.simulator-model => in.kim.lj.simulator-model} (88%)

diff --git a/examples/kim/data.VOH b/examples/kim/data.VOH
new file mode 100644
index 0000000000..c093705adc
--- /dev/null
+++ b/examples/kim/data.VOH
@@ -0,0 +1,118 @@
+# VOH example
+
+100 atoms
+4 atom types
+
+0 25.000 xlo xhi
+0 25.000 ylo yhi
+0 25.000 zlo zhi
+
+Masses
+
+1 1.0080
+2 12.0107
+3 15.9994
+4 50.9415
+
+Atoms
+
+   1 2 0.0 12.35333  12.56112  11.08925
+   2 4 0.0 12.32916  12.62071  13.13099
+   3 3 0.0 14.09425  12.56218  13.76130
+   4 3 0.0 11.42814  11.10330  13.76732
+   5 3 0.0 11.63260  13.89286  13.64097
+   6 1 0.0 10.61647  11.29221  14.30535
+   7 1 0.0 14.38026  13.34626  14.29055
+   8 1 0.0 11.32479  12.58820  10.70253
+   9 1 0.0 12.90918  13.42567  10.69612
+  10 1 0.0 12.84043  11.63643  10.74688
+  11 2 0.0  0.93670  23.74637  24.45218
+  12 4 0.0  2.18151  24.36876   0.94725
+  13 3 0.0  3.93452  24.44779   0.28384
+  14 3 0.0  2.13668  23.10529   2.33362
+  15 3 0.0  1.76108   0.74666   1.48323
+  16 1 0.0  1.82070  23.45305   3.20745
+  17 1 0.0  4.35555   0.34186   0.31083
+  18 1 0.0 24.90472  23.68735  24.82586
+  19 1 0.0  0.97611  24.45631  23.61244
+  20 1 0.0  1.24583  22.75250  24.09589
+  21 2 0.0  2.25730  12.18969  18.74792
+  22 4 0.0  0.67140  13.31162  19.37385
+  23 3 0.0  0.71106  13.43250  21.24545
+  24 3 0.0 24.08603  12.44025  18.87949
+  25 3 0.0  0.70486  14.71920  18.75808
+  26 1 0.0 23.49516  12.95430  18.26686
+  27 1 0.0  0.79723  14.34808  21.60818
+  28 1 0.0  2.24383  12.10285  17.65239
+  29 1 0.0  3.19860  12.66607  19.06030
+  30 1 0.0  2.20214  11.18299  19.18774
+  31 2 0.0  9.32237   8.16220  23.74501
+  32 4 0.0  9.41775   7.26178  21.91463
+  33 3 0.0  8.54752   8.34565  20.65588
+  34 3 0.0  8.50942   5.62151  22.00137
+  35 3 0.0 10.87539   7.02683  21.48455
+  36 1 0.0  9.06507   4.82324  21.80615
+  37 1 0.0  9.11458   8.67119  19.91477
+  38 1 0.0  9.82196   7.53487  24.49616
+  39 1 0.0  9.81855   9.14254  23.70532
+  40 1 0.0  8.27176   8.30387  24.03831
+  41 2 0.0  9.10113  13.98748  23.44281
+  42 4 0.0  8.84954  12.89163  21.73780
+  43 3 0.0 10.01387  13.54293  20.42005
+  44 3 0.0  7.08992  13.11522  21.12954
+  45 3 0.0  9.12937  11.39982  21.99065
+  46 1 0.0  6.55309  12.28287  21.08224
+  47 1 0.0 10.67858  12.89258  20.08249
+  48 1 0.0  8.42108  13.62252  24.22498
+  49 1 0.0 10.13926  13.89766  23.79639
+  50 1 0.0  8.88118  15.04646  23.24289
+  51 2 0.0 17.73225   3.40708   8.28945
+  52 4 0.0 18.49877   5.29835   8.37599
+  53 3 0.0 19.48472   5.62627   6.81505
+  54 3 0.0 19.66498   5.40961   9.84118
+  55 3 0.0 17.38120   6.34466   8.51889
+  56 1 0.0 19.41208   6.07779  10.52927
+  57 1 0.0 19.15960   6.37609   6.25924
+  58 1 0.0 17.15579   3.19557   9.20103
+  59 1 0.0 17.07197   3.31049   7.41454
+  60 1 0.0 18.54903   2.67524   8.20436
+  61 2 0.0  5.18346  20.97409  24.28840
+  62 4 0.0  7.06396  20.17968  24.34847
+  63 3 0.0  7.63220  19.82889  22.59578
+  64 3 0.0  7.00272  18.55243   0.28036
+  65 3 0.0  8.05085  21.13715   0.03620
+  66 1 0.0  7.56109  18.51690   1.09952
+  67 1 0.0  8.44257  20.31624  22.30833
+  68 1 0.0  4.83239  21.17976   0.30904
+  69 1 0.0  5.19182  21.91237  23.71419
+  70 1 0.0  4.49282  20.26573  23.80772
+  71 2 0.0 21.82701  12.79861  20.63056
+  72 4 0.0 21.27646  11.09990  19.63611
+  73 3 0.0 19.52930  10.64327  20.13923
+  74 3 0.0 22.41924   9.70346  20.14638
+  75 3 0.0 21.34556  11.30206  18.11274
+  76 1 0.0 22.94464   9.30084  19.40876
+  77 1 0.0 18.86743  10.62817  19.40629
+  78 1 0.0 22.85378  13.07853  20.35349
+  79 1 0.0 21.14666  13.62206  20.37063
+  80 1 0.0 21.78702  12.62668  21.71522
+  81 2 0.0  4.84801  10.63893   5.85720
+  82 4 0.0  2.99668  11.06158   5.10490
+  83 3 0.0  3.09505  11.09458   3.23258
+  84 3 0.0  2.48053  12.76555   5.69567
+  85 3 0.0  1.96195  10.01780   5.55634
+  86 1 0.0  1.65323  12.78746   6.24245
+  87 1 0.0  2.52753  10.43264   2.76734
+  88 1 0.0  4.80984  10.62196   6.95551
+  89 1 0.0  5.18492   9.65688   5.49273
+  90 1 0.0  5.56737  11.40648   5.53568
+  91 2 0.0 13.58126   9.47098  19.40329
+  92 4 0.0 14.17691  10.17243  21.22692
+  93 3 0.0 14.44428  12.02521  21.10583
+  94 3 0.0 15.81206   9.37183  21.67632
+  95 3 0.0 13.12907   9.86545  22.30960
+  96 1 0.0 15.80034   8.83149  22.50703
+  97 1 0.0 13.87232  12.57457  21.69672
+  98 1 0.0 13.42563   8.38456  19.45392
+  99 1 0.0 12.63978   9.95672  19.10431
+ 100 1 0.0 14.35123   9.68789  18.64825
diff --git a/examples/kim/in.kim.VOH.simulator.model b/examples/kim/in.kim.VOH.simulator.model
new file mode 100644
index 0000000000..3803ceceba
--- /dev/null
+++ b/examples/kim/in.kim.VOH.simulator.model
@@ -0,0 +1,24 @@
+# REAX potential for VOH system
+# .....
+
+units		real
+atom_style	charge
+
+kim_style init Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_000
+
+read_data	data.VOH
+
+kim_style define NULL H C O V
+
+neighbor	2 bin
+neigh_modify	every 10 delay 0 check no
+
+fix		1 all nve
+fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
+fix             3 all temp/berendsen 500.0 500.0 100.0
+
+timestep	0.25
+
+#dump		1 all atom 30 dump.reax.voh
+
+run		300
diff --git a/examples/kim/in.kim.ex_si_1.simulator_model b/examples/kim/in.kim.ex_si_1.simulator_model
new file mode 100644
index 0000000000..03f9c25a33
--- /dev/null
+++ b/examples/kim/in.kim.ex_si_1.simulator_model
@@ -0,0 +1,69 @@
+
+units           metal
+kim_style   init  ex_sim_model_Si_mod_tersoff
+
+atom_style      atomic
+atom_modify     map array
+boundary        p p p
+
+# temperatures
+variable tlo equal 1800.0
+variable thi equal 2400.0
+
+# coordination number cutoff
+
+variable r equal 2.835
+
+# minimization parameters
+
+variable etol equal 1.0e-5
+variable ftol equal 1.0e-5
+variable maxiter equal 100
+variable maxeval equal 100
+variable dmax equal 1.0e-1
+
+# diamond unit cell
+
+variable a equal 5.431
+lattice         custom $a               &
+                a1 1.0 0.0 0.0          &
+                a2 0.0 1.0 0.0          &
+                a3 0.0 0.0 1.0          &
+                basis 0.0 0.0 0.0       &
+                basis 0.0 0.5 0.5       &
+                basis 0.5 0.0 0.5       &
+                basis 0.5 0.5 0.0       &
+                basis 0.25 0.25 0.25    &
+                basis 0.25 0.75 0.75    &
+                basis 0.75 0.25 0.75    &
+                basis 0.75 0.75 0.25
+
+region          myreg block     0 4 &
+                                0 4 &
+                                0 4
+create_box      1 myreg
+create_atoms    1 region myreg
+
+mass            1       28.06
+
+group Si type 1
+
+velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
+
+# make a vacancy
+
+group del id 300
+delete_atoms group del
+kim_style   define  ex_sim_model_Si_mod_tersoff Si
+
+thermo          10
+
+fix             1 all nve
+fix 		2 all langevin ${thi} ${thi} 0.1 48278
+
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+
+run             100
+
diff --git a/examples/kim/in.kim.ex_si_2.simulator_model b/examples/kim/in.kim.ex_si_2.simulator_model
new file mode 100644
index 0000000000..18efd94222
--- /dev/null
+++ b/examples/kim/in.kim.ex_si_2.simulator_model
@@ -0,0 +1,69 @@
+
+units           metal
+kim_style   init  ex_sim_model_Si_mod_tersoff
+
+atom_style      atomic
+atom_modify     map array
+boundary        p p p
+
+# temperatures
+variable tlo equal 1800.0
+variable thi equal 2400.0
+
+# coordination number cutoff
+
+variable r equal 2.835
+
+# minimization parameters
+
+variable etol equal 1.0e-5
+variable ftol equal 1.0e-5
+variable maxiter equal 100
+variable maxeval equal 100
+variable dmax equal 1.0e-1
+
+# diamond unit cell
+
+variable a equal 5.431
+lattice         custom $a               &
+                a1 1.0 0.0 0.0          &
+                a2 0.0 1.0 0.0          &
+                a3 0.0 0.0 1.0          &
+                basis 0.0 0.0 0.0       &
+                basis 0.0 0.5 0.5       &
+                basis 0.5 0.0 0.5       &
+                basis 0.5 0.5 0.0       &
+                basis 0.25 0.25 0.25    &
+                basis 0.25 0.75 0.75    &
+                basis 0.75 0.25 0.75    &
+                basis 0.75 0.75 0.25
+
+region          myreg block     0 4 &
+                                0 4 &
+                                0 4
+create_box      1 myreg
+create_atoms    1 region myreg
+
+mass            1       28.06
+
+group Si type 1
+
+velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
+
+# make a vacancy
+
+group del id 300
+delete_atoms group del
+kim_style   define  NULL Si
+
+thermo          10
+
+fix             1 all nve
+fix 		2 all langevin ${thi} ${thi} 0.1 48278
+
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+
+run             100
+
diff --git a/examples/kim/in.kim.simulator-model b/examples/kim/in.kim.lj.simulator-model
similarity index 88%
rename from examples/kim/in.kim.simulator-model
rename to examples/kim/in.kim.lj.simulator-model
index 1e6e9dec89..21d60a48d9 100644
--- a/examples/kim/in.kim.simulator-model
+++ b/examples/kim/in.kim.lj.simulator-model
@@ -16,18 +16,19 @@ variable	zz equal 20*$z
 
 units		metal
 atom_style	atomic
+newton          on
 
 lattice		fcc 4.4300
 region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	2 box
+create_box	1 box
 create_atoms	1 box
 
 #pair_style	lj/cut 8.1500
 #pair_coeff	1 1 0.0104 3.4000
 
-kim_style   define  ex_sim_model_Si_mod_tersoff Si Si
+kim_style      define LennardJones_Ar Ar
 
-mass		* 39.95
+mass		1 39.95
 velocity	all create 200.0 232345 loop geom
 
 neighbor	0.3 bin

From eb6287d2e8877c3b56af90b89a692c64d9a00036 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 27 May 2019 23:26:46 -0400
Subject: [PATCH 117/760] correctly check for supported species

---
 src/KIM/kim_style.cpp | 25 +++++++++++++++++--------
 1 file changed, 17 insertions(+), 8 deletions(-)

diff --git a/src/KIM/kim_style.cpp b/src/KIM/kim_style.cpp
index e8aee77b66..eac16f1a8a 100644
--- a/src/KIM/kim_style.cpp
+++ b/src/KIM/kim_style.cpp
@@ -232,17 +232,26 @@ void KimStyle::do_defn(int narg, char **arg)
     // validate species selection
 
     int sim_num_species;
+    bool species_is_supported;
     const std::string *sim_species;
     simulatorModel->GetNumberOfSupportedSpecies(&sim_num_species);
-    for (int i=0; i < sim_num_species; ++i) {
-      simulatorModel->GetSupportedSpecies(i, &sim_species);
-      strcpy(strbuf,atom_type_sym_list.c_str());
-      strword = strtok(strbuf," \t");
-      while (strword) {
-        if ((strcmp(strword,"NULL") != 0) && (strcmp(sim_species->c_str(),strword) != 0))
-          error->all(FLERR,"Species not supported by KIM Simulator Model");
-        strword = strtok(NULL," \t");
+    strcpy(strbuf,atom_type_sym_list.c_str());
+    strword = strtok(strbuf," \t");
+    while (strword) {
+      species_is_supported = false;
+      if (strcmp(strword,"NULL") == 0) continue;
+      for (int i=0; i < sim_num_species; ++i) {
+        simulatorModel->GetSupportedSpecies(i, &sim_species);
+        if (strcmp(sim_species->c_str(),strword) == 0)
+          species_is_supported = true;
       }
+      if (!species_is_supported) {
+        std::string msg("Species '");
+        msg += strword;
+        msg += "' is not supported by this KIM Simulator Model";
+        error->all(FLERR,msg.c_str());
+      }
+      strword = strtok(NULL," \t");
     }
     delete[] strbuf;
 

From b3a01694b7312989554f24817bd94e8ccca2a83d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 27 May 2019 23:34:05 -0400
Subject: [PATCH 118/760] remove leftover fix qeq/reax command

---
 examples/kim/in.kim.VOH.simulator.model | 1 -
 1 file changed, 1 deletion(-)

diff --git a/examples/kim/in.kim.VOH.simulator.model b/examples/kim/in.kim.VOH.simulator.model
index 3803ceceba..a2dd6983c0 100644
--- a/examples/kim/in.kim.VOH.simulator.model
+++ b/examples/kim/in.kim.VOH.simulator.model
@@ -14,7 +14,6 @@ neighbor	2 bin
 neigh_modify	every 10 delay 0 check no
 
 fix		1 all nve
-fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
 fix             3 all temp/berendsen 500.0 500.0 100.0
 
 timestep	0.25

From e44c87773862cdf42fbb3e682cb12310f4d70e64 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 28 May 2019 10:21:29 -0600
Subject: [PATCH 119/760] Add missing tag sync in fix_qeq_reax_kokkos

---
 src/KOKKOS/fix_qeq_reax_kokkos.cpp | 13 ++++++++++---
 src/KOKKOS/verlet_kokkos.cpp       |  2 ++
 2 files changed, 12 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index 9969ab7257..d007c469a9 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -58,7 +58,7 @@ FixQEqReaxKokkos(LAMMPS *lmp, int narg, char **arg) :
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
 
-  datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK | Q_MASK | TYPE_MASK;
+  datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK | Q_MASK | TYPE_MASK | TAG_MASK;
   datamask_modify = Q_MASK | X_MASK;
 
   nmax = nmax = m_cap = 0;
@@ -164,6 +164,9 @@ void FixQEqReaxKokkos<DeviceType>::init_shielding_k()
 template<class DeviceType>
 void FixQEqReaxKokkos<DeviceType>::init_hist()
 {
+  k_s_hist.clear_sync_state();
+  k_t_hist.clear_sync_state();
+
   Kokkos::deep_copy(d_s_hist,0.0);
   Kokkos::deep_copy(d_t_hist,0.0);
 
@@ -189,7 +192,6 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
   if (update->ntimestep % nevery) return;
 
   atomKK->sync(execution_space,datamask_read);
-  atomKK->modified(execution_space,datamask_modify);
 
   x = atomKK->k_x.view<DeviceType>();
   v = atomKK->k_v.view<DeviceType>();
@@ -273,6 +275,8 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
   // free duplicated memory
   if (need_dup)
     dup_o = decltype(dup_o)();
+
+  atomKK->modified(execution_space,datamask_modify);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1199,9 +1203,12 @@ double FixQEqReaxKokkos<DeviceType>::memory_usage()
 template<class DeviceType>
 void FixQEqReaxKokkos<DeviceType>::grow_arrays(int nmax)
 {
-  k_s_hist.template sync<LMPHostType>(); // force reallocation on host
+  k_s_hist.template sync<LMPHostType>();
   k_t_hist.template sync<LMPHostType>();
 
+  k_s_hist.template modify<LMPHostType>(); // force reallocation on host
+  k_t_hist.template modify<LMPHostType>();
+
   memoryKK->grow_kokkos(k_s_hist,s_hist,nmax,nprev,"qeq:s_hist");
   memoryKK->grow_kokkos(k_t_hist,t_hist,nmax,nprev,"qeq:t_hist");
 
diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp
index 73ba7d3d07..ceacb3f8b4 100644
--- a/src/KOKKOS/verlet_kokkos.cpp
+++ b/src/KOKKOS/verlet_kokkos.cpp
@@ -186,7 +186,9 @@ void VerletKokkos::setup(int flag)
   }
   if (force->newton) comm->reverse_comm();
 
+  lmp->kokkos->auto_sync = 0;
   modify->setup(vflag);
+  lmp->kokkos->auto_sync = 1;
   output->setup(flag);
   update->setupflag = 0;
 }

From 35be1724e39ffe2877fae7ddee67bbabe17e4214 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 28 May 2019 15:31:03 -0600
Subject: [PATCH 120/760] Commit JT 052819 - corrected examples in
 examples/SPIN/dipole_spin - modified warning message in
 src/SPIN/pair_spin_dipole_*.cpp

---
 examples/SPIN/dipole_spin/in.spin.iron_dipole_cut   | 2 +-
 examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald | 2 +-
 examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm  | 5 +----
 src/SPIN/pair_spin_dipole_cut.cpp                   | 7 ++++---
 src/SPIN/pair_spin_dipole_long.cpp                  | 7 ++++---
 5 files changed, 11 insertions(+), 12 deletions(-)

diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
index 55bda10b3e..a409fe0563 100644
--- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
+++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
@@ -54,6 +54,6 @@ thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe
 thermo          50
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
 run 		2000
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald b/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
index 75e202d61c..58b44b55fe 100644
--- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
+++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
@@ -56,6 +56,6 @@ thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe
 thermo          50
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
 run 		2000
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm b/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
index ea88b518f3..28d7e4a4bc 100644
--- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
+++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
@@ -57,9 +57,6 @@ thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe
 thermo          50
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
 run 		2000
-# min_style 	spin
-# min_modify	alpha_damp 1.0 discrete_factor 10
-# minimize 	1.0e-16 1.0e-16 10000 10000
diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp
index 405657ccbf..4ff198488a 100644
--- a/src/SPIN/pair_spin_dipole_cut.cpp
+++ b/src/SPIN/pair_spin_dipole_cut.cpp
@@ -152,15 +152,16 @@ void PairSpinDipoleCut::init_style()
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
   
-  // checking if nve/spin is a listed fix
+  // checking if nve/spin or neb/spin are a listed fix
 
   int ifix = 0;
   while (ifix < modify->nfix) {
     if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
+    if (strcmp(modify->fix[ifix]->style,"neb/spin") == 0) break;
     ifix++;
   }
-  if (ifix == modify->nfix)
-    error->all(FLERR,"pair/spin style requires nve/spin");
+  if ((ifix == modify->nfix) && (comm->me == 0))
+    error->warning(FLERR,"Using pair/spin style without nve/spin or neb/spin");
 
   // get the lattice_flag from nve/spin
 
diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp
index bf9bdeb91b..e3575a6a07 100644
--- a/src/SPIN/pair_spin_dipole_long.cpp
+++ b/src/SPIN/pair_spin_dipole_long.cpp
@@ -154,15 +154,16 @@ void PairSpinDipoleLong::init_style()
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
   
-  // checking if nve/spin is a listed fix
+  // checking if nve/spin or neb/spin are a listed fix
 
   int ifix = 0;
   while (ifix < modify->nfix) {
     if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
+    if (strcmp(modify->fix[ifix]->style,"neb/spin") == 0) break;
     ifix++;
   }
-  if (ifix == modify->nfix)
-    error->all(FLERR,"pair/spin style requires nve/spin");
+  if ((ifix == modify->nfix) && (comm->me == 0))
+    error->warning(FLERR,"Using pair/spin style without nve/spin or neb/spin");
 
   // get the lattice_flag from nve/spin
 

From e3e5a962b01c03d070f9e749b40837420d49bbd7 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Tue, 28 May 2019 21:40:01 -0600
Subject: [PATCH 121/760] bond/react memory: correctly delete internal groups

internally-created groups should be deleted when unfixing bond/react
groups should not be deleted when LAMMPS exits (because they already have been)
---
 src/USER-MISC/fix_bond_react.cpp | 20 +++++++++++---------
 1 file changed, 11 insertions(+), 9 deletions(-)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 4916a91b99..37e9f96882 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -472,17 +472,19 @@ FixBondReact::~FixBondReact()
   delete [] guess_branch;
   delete [] pioneer_count;
 
-  char **newarg;
-  newarg = new char*[2];
-  newarg[0] = master_group;
-  newarg[1] = (char *) "delete";
-  group->assign(2,newarg);
-  if (stabilization_flag == 1) {
-    newarg[0] = exclude_group;
+  if (group) {
+    char **newarg;
+    newarg = new char*[2];
+    newarg[0] = master_group;
+    newarg[1] = (char *) "delete";
     group->assign(2,newarg);
-    delete [] exclude_group;
+    if (stabilization_flag == 1) {
+      newarg[0] = exclude_group;
+      group->assign(2,newarg);
+      delete [] exclude_group;
+    }
+    delete [] newarg;
   }
-  delete [] newarg;
 }
 
 /* ---------------------------------------------------------------------- */

From c8d50c04a4e977cd14eb567e9a25e1cf55c897fe Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 10:12:24 -0400
Subject: [PATCH 122/760] avoid memory leak and initialize class member
 pointers

---
 src/USER-QUIP/pair_quip.cpp | 9 ++++++++-
 1 file changed, 8 insertions(+), 1 deletion(-)

diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp
index c3b03bc5e0..4795e08e33 100644
--- a/src/USER-QUIP/pair_quip.cpp
+++ b/src/USER-QUIP/pair_quip.cpp
@@ -44,6 +44,11 @@ PairQUIP::PairQUIP(LAMMPS *lmp) : Pair(lmp)
    one_coeff = 1;
    no_virial_fdotr_compute = 1;
    manybody_flag = 1;
+
+   map = NULL;
+   quip_potential = NULL;
+   quip_file = NULL;
+   quip_string = NULL;
 }
 
 PairQUIP::~PairQUIP()
@@ -52,8 +57,10 @@ PairQUIP::~PairQUIP()
     memory->destroy(setflag);
     memory->destroy(cutsq);
     delete [] map;
-    delete [] quip_potential;
   }
+  delete [] quip_potential;
+  delete [] quip_file;
+  delete [] quip_string;
 }
 
 void PairQUIP::compute(int eflag, int vflag)

From 3b606868272b8cc3d241bbdad0793b47b22a1400 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 29 May 2019 09:43:50 -0600
Subject: [PATCH 123/760] Small tweak to verlet_kokkos

---
 src/KOKKOS/verlet_kokkos.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp
index ceacb3f8b4..b80d5e0646 100644
--- a/src/KOKKOS/verlet_kokkos.cpp
+++ b/src/KOKKOS/verlet_kokkos.cpp
@@ -188,8 +188,8 @@ void VerletKokkos::setup(int flag)
 
   lmp->kokkos->auto_sync = 0;
   modify->setup(vflag);
-  lmp->kokkos->auto_sync = 1;
   output->setup(flag);
+  lmp->kokkos->auto_sync = 1;
   update->setupflag = 0;
 }
 

From b88158fc3bfe46db198ba152027c1de2d66ddc4e Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 29 May 2019 11:16:38 -0600
Subject: [PATCH 124/760] Fix issue in npair_kokkos

---
 src/KOKKOS/npair_kokkos.cpp | 6 +++---
 src/KOKKOS/npair_kokkos.h   | 5 +++--
 2 files changed, 6 insertions(+), 5 deletions(-)

diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index ecf4b2d5a5..4daf4b84c5 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -140,7 +140,7 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
          k_bincount.view<DeviceType>(),
          k_bins.view<DeviceType>(),
          k_atom2bin.view<DeviceType>(),
-         nstencil,
+         mbins,nstencil,
          k_stencil.view<DeviceType>(),
          k_stencilxyz.view<DeviceType>(),
          nlocal,
@@ -511,7 +511,7 @@ void NeighborKokkosExecute<DeviceType>::build_ItemCuda(typename Kokkos::TeamPoli
 
   const int ibin = dev.league_rank()*BINS_PER_TEAM+MY_BIN;
 
-  if(ibin >=c_bincount.extent(0)) return;
+  if(ibin >= mbins) return;
   X_FLOAT* other_x = sharedmem;
   other_x = other_x + 5*atoms_per_bin*MY_BIN;
 
@@ -947,7 +947,7 @@ void NeighborKokkosExecute<DeviceType>::build_ItemSizeCuda(typename Kokkos::Team
 
   const int ibin = dev.league_rank()*BINS_PER_TEAM+MY_BIN;
 
-  if(ibin >=c_bincount.extent(0)) return;
+  if(ibin >= mbins) return;
   X_FLOAT* other_x = sharedmem;
   other_x = other_x + 6*atoms_per_bin*MY_BIN;
 
diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h
index edf3d2a59f..2a3994f584 100644
--- a/src/KOKKOS/npair_kokkos.h
+++ b/src/KOKKOS/npair_kokkos.h
@@ -173,6 +173,7 @@ class NeighborKokkosExecute
 
   // data from NBin class
 
+  const int mbins;
   const typename AT::t_int_1d bincount;
   const typename AT::t_int_1d_const c_bincount;
   typename AT::t_int_2d bins;
@@ -226,7 +227,7 @@ class NeighborKokkosExecute
                         const typename AT::t_int_1d &_bincount,
                         const typename AT::t_int_2d &_bins,
                         const typename AT::t_int_1d &_atom2bin,
-                        const int _nstencil,
+                        const int _mbins,const int _nstencil,
                         const typename AT::t_int_1d &_d_stencil,
                         const typename AT::t_int_1d_3 &_d_stencilxyz,
                         const int _nlocal,
@@ -264,7 +265,7 @@ class NeighborKokkosExecute
                         const typename ArrayTypes<LMPHostType>::t_int_scalar _h_resize,
                         const typename AT::t_int_scalar _new_maxneighs,
                         const typename ArrayTypes<LMPHostType>::t_int_scalar _h_new_maxneighs):
-    neigh_list(_neigh_list), cutneighsq(_cutneighsq),
+    neigh_list(_neigh_list), cutneighsq(_cutneighsq),mbins(_mbins),
     bincount(_bincount),c_bincount(_bincount),bins(_bins),c_bins(_bins),
     atom2bin(_atom2bin),c_atom2bin(_atom2bin),
     nstencil(_nstencil),d_stencil(_d_stencil),d_stencilxyz(_d_stencilxyz),

From cb8d89855d937140167f09cb89cad6cf1af4b675 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 13:59:51 -0400
Subject: [PATCH 125/760] remove limitation to hybrid/overlay

---
 src/USER-QUIP/pair_quip.cpp | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp
index 4795e08e33..e2340ab3d1 100644
--- a/src/USER-QUIP/pair_quip.cpp
+++ b/src/USER-QUIP/pair_quip.cpp
@@ -218,11 +218,9 @@ void PairQUIP::compute(int eflag, int vflag)
    global settings
 ------------------------------------------------------------------------- */
 
-void PairQUIP::settings(int narg, char **/*arg*/)
+void PairQUIP::settings(int narg, char ** /* arg */)
 {
   if (narg != 0) error->all(FLERR,"Illegal pair_style command");
-  if (strcmp(force->pair_style,"hybrid") == 0)
-    error->all(FLERR,"Pair style quip is only compatible with hybrid/overlay");
 
   // check if linked to the correct QUIP library API version
   // as of 2017-07-19 this is API_VERSION 1

From 12fcf5f5ef1c7053938f54f08fa22e7e2dc89101 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 14:00:33 -0400
Subject: [PATCH 126/760] properly set up pair style quip for hybrid and
 hybrid/overlay

---
 src/USER-QUIP/pair_quip.cpp | 72 +++++++++++++++++++++----------------
 1 file changed, 41 insertions(+), 31 deletions(-)

diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp
index e2340ab3d1..55bc587094 100644
--- a/src/USER-QUIP/pair_quip.cpp
+++ b/src/USER-QUIP/pair_quip.cpp
@@ -244,43 +244,53 @@ void PairQUIP::allocate()
 
 void PairQUIP::coeff(int narg, char **arg)
 {
-   if (!allocated) allocate();
+  if (!allocated) allocate();
 
-   int n = atom->ntypes;
+  int n = atom->ntypes;
+  if (narg != (4+n)) {
+    char str[1024];
+    sprintf(str,"Number of arguments %d is not correct, it should be %d", narg, 4+n);
+    error->all(FLERR,str);
+  }
 
   // ensure I,J args are * *
 
-   for (int i = 1; i <= n; i++){
-      for (int j = 1; j <= n; j++) {
-         setflag[i][j] = 1;
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  n_quip_file = strlen(arg[2]);
+  quip_file = new char[n_quip_file+1];
+  strcpy(quip_file,arg[2]);
+
+  n_quip_string = strlen(arg[3]);
+  quip_string = new char[n_quip_string+1];
+  strcpy(quip_string,arg[3]);
+
+  for (int i = 4; i < narg; i++) {
+    if (strcmp(arg[i],"NULL") == 0)
+      map[i-3] = -1;
+    else
+      map[i-3] = force->inumeric(FLERR,arg[i]);
+  }
+
+  // clear setflag since coeff() called once with I,J = * *
+
+  n = atom->ntypes;
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  // set setflag i,j for type pairs where both are mapped to elements
+
+  int count = 0;
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      if (map[i] >= 0 && map[j] >= 0) {
+        setflag[i][j] = 1;
+        count++;
       }
-   }
 
-   if (narg != (4+n)) {
-      char str[1024];
-      sprintf(str,"Number of arguments %d is not correct, it should be %d", narg, 4+n);
-      error->all(FLERR,str);
-   }
-
-   if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-      error->all(FLERR,"Incorrect args for pair coefficients");
-
-   n_quip_file = strlen(arg[2]);
-   quip_file = new char[n_quip_file+1];
-   strcpy(quip_file,arg[2]);
-
-   n_quip_string = strlen(arg[3]);
-   quip_string = new char[n_quip_string+1];
-   strcpy(quip_string,arg[3]);
-
-   for (int i = 4; i < narg; i++) {
-
-      if (0 == sscanf(arg[i],"%d",&map[i-4])) {
-         char str[1024];
-         sprintf(str,"Incorrect atomic number %s at position %d",arg[i],i);
-         error->all(FLERR,str);
-      }
-   }
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 
   // Initialise potential
   // First call initialises potential via the fortran code in memory, and returns the necessary size

From c0cfceb95c1cb8cf889cf607331bf358f36169f6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 14:03:00 -0400
Subject: [PATCH 127/760] fix off-by-one errors

---
 src/USER-QUIP/pair_quip.cpp | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp
index 55bc587094..c05f2d6871 100644
--- a/src/USER-QUIP/pair_quip.cpp
+++ b/src/USER-QUIP/pair_quip.cpp
@@ -107,14 +107,14 @@ void PairQUIP::compute(int eflag, int vflag)
     jnum = numneigh[i];
 
     for (jj = 0; jj < jnum; jj++) {
-       quip_neigh[iquip] = (jlist[jj] & NEIGHMASK) + 1;
-       iquip++;
+      quip_neigh[iquip] = (jlist[jj] & NEIGHMASK) + 1;
+      iquip++;
     }
   }
 
   atomic_numbers = new int[ntotal];
   for (ii = 0; ii < ntotal; ii++)
-     atomic_numbers[ii] = map[type[ii]-1];
+     atomic_numbers[ii] = map[type[ii]];
 
   quip_local_e = new double [ntotal];
   quip_force = new double [ntotal*3];
@@ -239,7 +239,7 @@ void PairQUIP::allocate()
 
   setflag = memory->create(setflag,n+1,n+1,"pair:setflag");
   cutsq = memory->create(cutsq,n+1,n+1,"pair:cutsq");
-  map = new int[n];
+  map = new int[n+1];
 }
 
 void PairQUIP::coeff(int narg, char **arg)

From fec2f8f69b565cfee12434e6d33f33f296de95b0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 14:39:45 -0400
Subject: [PATCH 128/760] update docs for fully supporting hybrid styles

---
 doc/src/pair_quip.txt | 4 ----
 1 file changed, 4 deletions(-)

diff --git a/doc/src/pair_quip.txt b/doc/src/pair_quip.txt
index 30f1d80450..e6b01b8853 100644
--- a/doc/src/pair_quip.txt
+++ b/doc/src/pair_quip.txt
@@ -92,10 +92,6 @@ pairs from the neighbor list. This needs to be very carefully tested,
 because it may remove pairs from the neighbor list that are still
 required.
 
-Pair style {quip} cannot be used with pair style {hybrid}, only
-with {hybrid/overlay} and only the {quip} sub-style is applied to
-all atom types.
-
 [Related commands:]
 
 "pair_coeff"_pair_coeff.html

From 29d36ffec0a2309d6329623ecd4cd673f0c583ff Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 14:40:09 -0400
Subject: [PATCH 129/760] error out when not using metal units with QUIP

---
 src/USER-QUIP/pair_quip.cpp | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp
index c05f2d6871..89153f148c 100644
--- a/src/USER-QUIP/pair_quip.cpp
+++ b/src/USER-QUIP/pair_quip.cpp
@@ -227,6 +227,11 @@ void PairQUIP::settings(int narg, char ** /* arg */)
   if (quip_lammps_api_version() != 1)
     error->all(FLERR,"QUIP LAMMPS wrapper API version is not compatible "
         "with this version of LAMMPS");
+
+  // QUIP potentials are parameterized in metal units
+
+  if (strcmp("metal",update->unit_style) != 0)
+    error->all(FLERR,"QUIP potentials require 'metal' units");
 }
 
 /* ----------------------------------------------------------------------

From d3cbccff3554a31a9f36f714d76a6de042757d58 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 14:41:33 -0400
Subject: [PATCH 130/760] whitespace cleanup

---
 src/USER-QUIP/pair_quip.cpp | 18 +++++++++---------
 src/USER-QUIP/pair_quip.h   |  8 ++++----
 2 files changed, 13 insertions(+), 13 deletions(-)

diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp
index 89153f148c..ffc6ac1c70 100644
--- a/src/USER-QUIP/pair_quip.cpp
+++ b/src/USER-QUIP/pair_quip.cpp
@@ -39,16 +39,16 @@ using namespace LAMMPS_NS;
 
 PairQUIP::PairQUIP(LAMMPS *lmp) : Pair(lmp)
 {
-   single_enable = 0;
-   restartinfo = 0;
-   one_coeff = 1;
-   no_virial_fdotr_compute = 1;
-   manybody_flag = 1;
+  single_enable = 0;
+  restartinfo = 0;
+  one_coeff = 1;
+  no_virial_fdotr_compute = 1;
+  manybody_flag = 1;
 
-   map = NULL;
-   quip_potential = NULL;
-   quip_file = NULL;
-   quip_string = NULL;
+  map = NULL;
+  quip_potential = NULL;
+  quip_file = NULL;
+  quip_string = NULL;
 }
 
 PairQUIP::~PairQUIP()
diff --git a/src/USER-QUIP/pair_quip.h b/src/USER-QUIP/pair_quip.h
index debdc2cb83..216bf0dc28 100644
--- a/src/USER-QUIP/pair_quip.h
+++ b/src/USER-QUIP/pair_quip.h
@@ -26,10 +26,10 @@ extern "C"
 {
   int quip_lammps_api_version();
   void quip_lammps_wrapper(int*, int*, int*, int*,
-      int*, int*, int*,
-      int*, int*, double*,
-      int*, int*, double*,
-      double*, double*, double*, double*, double*);
+                           int*, int*, int*,
+                           int*, int*, double*,
+                           int*, int*, double*,
+                           double*, double*, double*, double*, double*);
   void quip_lammps_potential_initialise(int*, int*, double*, char*, int*, char*, int*);
 }
 

From a48f1cbf00c6162770ef5d76689ef001fb4ecea2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 20:07:00 -0400
Subject: [PATCH 131/760] fix spelling error

---
 src/lmpwindows.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/lmpwindows.h b/src/lmpwindows.h
index 92a248a05e..b1b8dbcaff 100644
--- a/src/lmpwindows.h
+++ b/src/lmpwindows.h
@@ -19,7 +19,7 @@
 #define strdup _strdup
 
 // the following functions ared defined to get rid of
-// 'ambiguous call to overloaded function' error in VSS for mismathched type arguments
+// 'ambiguous call to overloaded function' error in VSS for mismatched type arguments
 #if !defined(__MINGW32__)
 inline double pow(int i, int j){
   return pow((double)i,j);

From 8dcd6fc48ce94abcc65f889c4cc3c7e8b8cfe284 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 20:13:26 -0400
Subject: [PATCH 132/760] provide alternative to gettimeofday() for MSVC
 compilation

---
 src/STUBS/mpi.c                   | 8 ++++++++
 src/USER-REAXC/reaxc_tool_box.cpp | 8 ++++++++
 2 files changed, 16 insertions(+)

diff --git a/src/STUBS/mpi.c b/src/STUBS/mpi.c
index 09bb48ecdc..af7a489bb1 100644
--- a/src/STUBS/mpi.c
+++ b/src/STUBS/mpi.c
@@ -148,12 +148,20 @@ int MPI_Finalize()
 
 double MPI_Wtime()
 {
+#if defined(_MSC_VER)
+  double t;
+
+  t = GetTickCount();
+  t /= 1000.0;
+  return t;
+#else
   double time;
   struct timeval tv;
 
   gettimeofday(&tv,NULL);
   time = 1.0 * tv.tv_sec + 1.0e-6 * tv.tv_usec;
   return time;
+#endif
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/USER-REAXC/reaxc_tool_box.cpp
index b6058b2516..ffe42e37bb 100644
--- a/src/USER-REAXC/reaxc_tool_box.cpp
+++ b/src/USER-REAXC/reaxc_tool_box.cpp
@@ -34,8 +34,16 @@ double t_end;
 
 double Get_Time( )
 {
+#if defined(_MSC_VER)
+  double t;
+
+  t = GetTickCount();
+  t /= 1000.0;
+  return t;
+#else
   gettimeofday(&tim, NULL );
   return( tim.tv_sec + (tim.tv_usec / 1000000.0) );
+#endif
 }
 
 int Tokenize( char* s, char*** tok )

From 1a5c3c6dcbdf0fc35c13b25a02096e991d19a2e0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 May 2019 14:46:07 -0400
Subject: [PATCH 133/760] add check that allows only %f and %g conversions in
 variable format strings

---
 doc/src/Errors_messages.txt | 6 ++++++
 src/input.cpp               | 6 ++++++
 src/input.h                 | 5 +++++
 src/variable.cpp            | 3 +++
 src/variable.h              | 4 ++++
 5 files changed, 24 insertions(+)

diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index 4f3bbe8c24..b930dbce30 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -5828,6 +5828,12 @@ Must have periodic x,y dimensions and non-periodic z dimension to use
 Must have periodic x,y dimensions and non-periodic z dimension to use
 2d slab option with pppm/disp. :dd
 
+{Incorrect conversion in format string} :dt
+
+A format style variable was not using either a %f or a %g conversion.
+Or an immediate variable with format suffix was not using either
+a %f or a %g conversion in the format suffix. :dd
+
 {Incorrect element names in ADP potential file} :dt
 
 The element names in the ADP file do not match those requested. :dd
diff --git a/src/input.cpp b/src/input.cpp
index f88c8ca0c0..029c155ee8 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -50,6 +50,7 @@
 #include "accelerator_kokkos.h"
 #include "error.h"
 #include "memory.h"
+#include "utils.h"
 
 #ifdef _OPENMP
 #include <omp.h>
@@ -526,6 +527,11 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
           *fmtflag='\0';
         }
 
+        // quick check for proper format string
+
+        if (!utils::strmatch(fmtstr,"%[0-9 ]*\\.[0-9]+[fg]"))
+          error->all(FLERR,"Incorrect conversion in format string");
+
         snprintf(immediate,256,fmtstr,variable->compute_equal(var));
         value = immediate;
 
diff --git a/src/input.h b/src/input.h
index 47ad7779f1..d62ab11234 100644
--- a/src/input.h
+++ b/src/input.h
@@ -173,6 +173,11 @@ E: Unbalanced quotes in input line
 No matching end double quote was found following a leading double
 quote.
 
+E: Incorrect conversion in format string
+
+An immediate variable with format suffix was not using
+either a %f or a %g conversion in the format suffix.
+
 E: Input line quote not followed by white-space
 
 An end quote must be followed by white-space.
diff --git a/src/variable.cpp b/src/variable.cpp
index 56b66cad0d..0fe18700ee 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -38,6 +38,7 @@
 #include "memory.h"
 #include "info.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -383,6 +384,8 @@ void Variable::set(int narg, char **arg)
     num[nvar] = 3;
     which[nvar] = 0;
     pad[nvar] = 0;
+    if (!utils::strmatch(arg[2],"%[0-9 ]*\\.[0-9]+[fg]"))
+      error->all(FLERR,"Incorrect conversion in format string");
     data[nvar] = new char*[num[nvar]];
     copy(2,&arg[2],data[nvar]);
     data[nvar][2] = new char[VALUELENGTH];
diff --git a/src/variable.h b/src/variable.h
index a37ee4cff7..a071fdb021 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -210,6 +210,10 @@ E: Invalid variable style with next command
 Variable styles {equal} and {world} cannot be used in a next
 command.
 
+E: Incorrect conversion in format string
+
+A format style variable was not using either a %f or a %g conversion.
+
 E: Next command must list all universe and uloop variables
 
 This is to insure they stay in sync.

From 02e7dd571660b12eb79c4a2dc2878ce7ff606364 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 May 2019 14:52:26 -0400
Subject: [PATCH 134/760] also allow %e in format variables of suffix

---
 doc/src/Errors_messages.txt | 4 ++--
 src/input.cpp               | 2 +-
 src/input.h                 | 2 +-
 src/variable.cpp            | 2 +-
 src/variable.h              | 2 +-
 5 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index b930dbce30..ce0356a4e7 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -5830,9 +5830,9 @@ Must have periodic x,y dimensions and non-periodic z dimension to use
 
 {Incorrect conversion in format string} :dt
 
-A format style variable was not using either a %f or a %g conversion.
+A format style variable was not using either a %f, a %g, or a %e conversion.
 Or an immediate variable with format suffix was not using either
-a %f or a %g conversion in the format suffix. :dd
+a %f, a %g or a %e conversion in the format suffix. :dd
 
 {Incorrect element names in ADP potential file} :dt
 
diff --git a/src/input.cpp b/src/input.cpp
index 029c155ee8..0111cb5738 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -529,7 +529,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
 
         // quick check for proper format string
 
-        if (!utils::strmatch(fmtstr,"%[0-9 ]*\\.[0-9]+[fg]"))
+        if (!utils::strmatch(fmtstr,"%[0-9 ]*\\.[0-9]+[efgEFG]"))
           error->all(FLERR,"Incorrect conversion in format string");
 
         snprintf(immediate,256,fmtstr,variable->compute_equal(var));
diff --git a/src/input.h b/src/input.h
index d62ab11234..33e83bfb06 100644
--- a/src/input.h
+++ b/src/input.h
@@ -176,7 +176,7 @@ quote.
 E: Incorrect conversion in format string
 
 An immediate variable with format suffix was not using
-either a %f or a %g conversion in the format suffix.
+either a %f, a %g, or a %e conversion in the format suffix.
 
 E: Input line quote not followed by white-space
 
diff --git a/src/variable.cpp b/src/variable.cpp
index 0fe18700ee..fdef9985bf 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -384,7 +384,7 @@ void Variable::set(int narg, char **arg)
     num[nvar] = 3;
     which[nvar] = 0;
     pad[nvar] = 0;
-    if (!utils::strmatch(arg[2],"%[0-9 ]*\\.[0-9]+[fg]"))
+    if (!utils::strmatch(arg[2],"%[0-9 ]*\\.[0-9]+[efgEFG]"))
       error->all(FLERR,"Incorrect conversion in format string");
     data[nvar] = new char*[num[nvar]];
     copy(2,&arg[2],data[nvar]);
diff --git a/src/variable.h b/src/variable.h
index a071fdb021..512195bd14 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -212,7 +212,7 @@ command.
 
 E: Incorrect conversion in format string
 
-A format style variable was not using either a %f or a %g conversion.
+A format style variable was not using either a %f, a %g, or a %e conversion.
 
 E: Next command must list all universe and uloop variables
 

From 113b8b4be23bdbcfde5031144110a26d178f29a0 Mon Sep 17 00:00:00 2001
From: "Dan S. Bolintineanu" <dsbolin@sandia.gov>
Date: Thu, 30 May 2019 14:21:11 -0600
Subject: [PATCH 135/760] Fixes two bugs in pair granular: 1. User-set cutoffs
 did not work 2. Restarts not working

---
 src/GRANULAR/pair_granular.cpp | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 903ed303b0..913f6f8b59 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -890,6 +890,7 @@ void PairGranular::coeff(int narg, char **arg)
       if (iarg + 1 >= narg)
         error->all(FLERR, "Illegal pair_coeff command, not enough parameters");
       cutoff_one = force->numeric(FLERR,arg[iarg+1]);
+      iarg += 2;
     } else error->all(FLERR, "Illegal pair coeff command");
   }
 
@@ -1234,7 +1235,7 @@ void PairGranular::write_restart(FILE *fp)
         fwrite(&tangential_coeffs[i][j],sizeof(double),3,fp);
         fwrite(&roll_coeffs[i][j],sizeof(double),3,fp);
         fwrite(&twist_coeffs[i][j],sizeof(double),3,fp);
-        fwrite(&cut[i][j],sizeof(double),1,fp);
+        fwrite(&cutoff_type[i][j],sizeof(double),1,fp);
       }
     }
   }
@@ -1264,7 +1265,7 @@ void PairGranular::read_restart(FILE *fp)
           fread(&tangential_coeffs[i][j],sizeof(double),3,fp);
           fread(&roll_coeffs[i][j],sizeof(double),3,fp);
           fread(&twist_coeffs[i][j],sizeof(double),3,fp);
-          fread(&cut[i][j],sizeof(double),1,fp);
+          fread(&cutoff_type[i][j],sizeof(double),1,fp);
         }
         MPI_Bcast(&normal_model[i][j],1,MPI_INT,0,world);
         MPI_Bcast(&damping_model[i][j],1,MPI_INT,0,world);
@@ -1275,7 +1276,7 @@ void PairGranular::read_restart(FILE *fp)
         MPI_Bcast(&tangential_coeffs[i][j],3,MPI_DOUBLE,0,world);
         MPI_Bcast(&roll_coeffs[i][j],3,MPI_DOUBLE,0,world);
         MPI_Bcast(&twist_coeffs[i][j],3,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cutoff_type[i][j],1,MPI_DOUBLE,0,world);
       }
     }
   }

From c903a110fea048b2de3375e550a602565f00a77c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 May 2019 18:36:09 -0400
Subject: [PATCH 136/760] fix typo

---
 src/lmpwindows.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/lmpwindows.h b/src/lmpwindows.h
index b1b8dbcaff..5083f0cbb3 100644
--- a/src/lmpwindows.h
+++ b/src/lmpwindows.h
@@ -18,7 +18,7 @@
 #define pclose _pclose
 #define strdup _strdup
 
-// the following functions ared defined to get rid of
+// the following functions are defined to get rid of
 // 'ambiguous call to overloaded function' error in VSS for mismatched type arguments
 #if !defined(__MINGW32__)
 inline double pow(int i, int j){

From 24a63f0f31446f5a98a32325248cced2d1c6d21a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 May 2019 21:51:13 -0400
Subject: [PATCH 137/760] update kim_style command semantics as discussed in PR
 #1440

this also adds documentation of error messages in the kim_style header
---
 doc/src/kim_style.txt                         | 50 ++++++++------
 ...lator.model => in.kim.VOH.simulator_model} |  2 +-
 ...tor_model => in.kim.ex_si.simulator_model} |  2 +-
 examples/kim/in.kim.ex_si_1.simulator_model   | 69 -------------------
 ...ulator-model => in.kim.lj.simulator_model} |  4 +-
 src/KIM/kim_style.cpp                         | 33 +++------
 src/KIM/kim_style.h                           | 36 ++++++++++
 7 files changed, 79 insertions(+), 117 deletions(-)
 rename examples/kim/{in.kim.VOH.simulator.model => in.kim.VOH.simulator_model} (92%)
 rename examples/kim/{in.kim.ex_si_2.simulator_model => in.kim.ex_si.simulator_model} (98%)
 delete mode 100644 examples/kim/in.kim.ex_si_1.simulator_model
 rename examples/kim/{in.kim.lj.simulator-model => in.kim.lj.simulator_model} (92%)

diff --git a/doc/src/kim_style.txt b/doc/src/kim_style.txt
index ab605c017a..dcdfae1cdc 100644
--- a/doc/src/kim_style.txt
+++ b/doc/src/kim_style.txt
@@ -10,17 +10,18 @@ kim_style command :h3
 
 [Syntax:]
 
-kim_style mode model args :pre
+kim_style mode args :pre
 
-mode = {init} or {define} 
-model = name of the KIM model (potential or simulator model) or NULL
-args = atom type to species mapping ({define} option only, one entry per atom type) :ul
+mode = {init model} or {define typeargs}
+model = name of the KIM model (KIM potential or KIM simulator model)
+typeargs = atom type to species mapping (one entry per atom type) :ul
 
 [Examples:]
 
 kim_style init ex_sim_model_Si_mod_tersoff
-kim_style define NULL Si Si
-kim_style define LennardJones_Ar Ar :pre
+kim_style define Si Si
+kim_style init LennardJones_Ar
+kim_style define Ar :pre
 
 [Description:]
 
@@ -29,27 +30,34 @@ The kim_style command is a high-level wrapper around the
 repository of interatomic potentials, so that they can be used by
 LAMMPS scripts.  It does not implement any computations directly, but
 rather will generate LAMMPS input commands based on the information
-retrieved from the OpenKIM repository.  It is primarily meant to realize
-so-called "KIM Simulator Models", which are OpenKIM repository entries
-of models using native features of the simulation engine, i.e. LAMMPS
+retrieved from the OpenKIM repository.  It is able to realize so-called
+"KIM Simulator Models", which are OpenKIM repository entries of models
+using native features of the simulation engine in use, i.e. LAMMPS
 in this case, but it also supports realizing conventional KIM models
-via the "pair_style kim"_pair_kim.html command.
+implicitly via generating a "pair_style kim"_pair_kim.html command
+followed by a suitable "pair_coeff"_pair_coeff.html command.
 
 The kim_style command has two modes, {init} and {define}, indicated by
 the first argument to the kim_style command.  An {init} mode command
 must be issued [before] the simulation box is created, while the {define}
-mode version may only be used [after] the simulation box exists.  The
-{init} mode version is only required, if the KIM model requires it.
-The second argument to the kim_style command is the KIM model ID.  It
-can be set to NULL in the kim_style define command, if it was already
-set in a kim_style init command.  Otherwise, the two model IDs must match.
+mode version may only be used [after] the simulation box exists.  Both
+are required.  The {init} mode version sets the model name and may issue
+additional commands changing LAMMPS default settings that are required
+for using a selected simulator model.  If needed, those settings can be
+overridden. The second argument to the {kim_style init} command is the
+KIM model ID.
 
-Only the kim_style define command allows additional arguments.  Those
-are used to map the atom types in LAMMPS to the available species in
-the KIM model.  This is equivalent to the arguments following
-"pair_coeff * *" in a "kim"_pair_kim.html pair style. Thus the command
+The {kim_style define} command will issue commands that will realize
+the selected model (through generating pair_style and pair_coeff commands,
+but also other commands, as required).  It has to be issued [after] the
+the simulation box is defined. The {kim_style define} command allows a
+varying numbver of additional arguments.  Those are used to map the atom
+types in LAMMPS to the available species in the KIM model.  This is
+equivalent to the arguments following "pair_coeff * *" in a
+"kim"_pair_kim.html pair style. Thus the commands:
 
-kim_style define LennardJones_Ar Ar :pre
+kim_style init LennardJones_Ar
+kim_style define Ar :pre
 
 will generate the LAMMPS input commands:
 
@@ -60,7 +68,7 @@ For simulator models, the generated input commands may be more complex
 and require that LAMMPS is built with the required packages included.
 The commands generated by the kim_style command, can be copied to the
 screen or log file, through the "echo"_echo.html command.
-The kim_style command will also validate, that the selected simulator
+The kim_style command will also validate, that a selected simulator
 model was generated for the LAMMPS MD code and not some other software.
 In addition, the version strings for LAMMPS version used for defining
 the simulator model and the LAMMPS version being currently run are
diff --git a/examples/kim/in.kim.VOH.simulator.model b/examples/kim/in.kim.VOH.simulator_model
similarity index 92%
rename from examples/kim/in.kim.VOH.simulator.model
rename to examples/kim/in.kim.VOH.simulator_model
index a2dd6983c0..8696cf265a 100644
--- a/examples/kim/in.kim.VOH.simulator.model
+++ b/examples/kim/in.kim.VOH.simulator_model
@@ -8,7 +8,7 @@ kim_style init Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913
 
 read_data	data.VOH
 
-kim_style define NULL H C O V
+kim_style define H C O V
 
 neighbor	2 bin
 neigh_modify	every 10 delay 0 check no
diff --git a/examples/kim/in.kim.ex_si_2.simulator_model b/examples/kim/in.kim.ex_si.simulator_model
similarity index 98%
rename from examples/kim/in.kim.ex_si_2.simulator_model
rename to examples/kim/in.kim.ex_si.simulator_model
index 18efd94222..2f9e79ef4e 100644
--- a/examples/kim/in.kim.ex_si_2.simulator_model
+++ b/examples/kim/in.kim.ex_si.simulator_model
@@ -54,7 +54,7 @@ velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
 
 group del id 300
 delete_atoms group del
-kim_style   define  NULL Si
+kim_style   define  Si
 
 thermo          10
 
diff --git a/examples/kim/in.kim.ex_si_1.simulator_model b/examples/kim/in.kim.ex_si_1.simulator_model
deleted file mode 100644
index 03f9c25a33..0000000000
--- a/examples/kim/in.kim.ex_si_1.simulator_model
+++ /dev/null
@@ -1,69 +0,0 @@
-
-units           metal
-kim_style   init  ex_sim_model_Si_mod_tersoff
-
-atom_style      atomic
-atom_modify     map array
-boundary        p p p
-
-# temperatures
-variable tlo equal 1800.0
-variable thi equal 2400.0
-
-# coordination number cutoff
-
-variable r equal 2.835
-
-# minimization parameters
-
-variable etol equal 1.0e-5
-variable ftol equal 1.0e-5
-variable maxiter equal 100
-variable maxeval equal 100
-variable dmax equal 1.0e-1
-
-# diamond unit cell
-
-variable a equal 5.431
-lattice         custom $a               &
-                a1 1.0 0.0 0.0          &
-                a2 0.0 1.0 0.0          &
-                a3 0.0 0.0 1.0          &
-                basis 0.0 0.0 0.0       &
-                basis 0.0 0.5 0.5       &
-                basis 0.5 0.0 0.5       &
-                basis 0.5 0.5 0.0       &
-                basis 0.25 0.25 0.25    &
-                basis 0.25 0.75 0.75    &
-                basis 0.75 0.25 0.75    &
-                basis 0.75 0.75 0.25
-
-region          myreg block     0 4 &
-                                0 4 &
-                                0 4
-create_box      1 myreg
-create_atoms    1 region myreg
-
-mass            1       28.06
-
-group Si type 1
-
-velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
-
-# make a vacancy
-
-group del id 300
-delete_atoms group del
-kim_style   define  ex_sim_model_Si_mod_tersoff Si
-
-thermo          10
-
-fix             1 all nve
-fix 		2 all langevin ${thi} ${thi} 0.1 48278
-
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-
-run             100
-
diff --git a/examples/kim/in.kim.lj.simulator-model b/examples/kim/in.kim.lj.simulator_model
similarity index 92%
rename from examples/kim/in.kim.lj.simulator-model
rename to examples/kim/in.kim.lj.simulator_model
index 21d60a48d9..15b26c3c64 100644
--- a/examples/kim/in.kim.lj.simulator-model
+++ b/examples/kim/in.kim.lj.simulator_model
@@ -18,6 +18,8 @@ units		metal
 atom_style	atomic
 newton          on
 
+kim_style       init LennardJones_Ar
+
 lattice		fcc 4.4300
 region		box block 0 ${xx} 0 ${yy} 0 ${zz}
 create_box	1 box
@@ -26,7 +28,7 @@ create_atoms	1 box
 #pair_style	lj/cut 8.1500
 #pair_coeff	1 1 0.0104 3.4000
 
-kim_style      define LennardJones_Ar Ar
+kim_style      define Ar
 
 mass		1 39.95
 velocity	all create 200.0 232345 loop geom
diff --git a/src/KIM/kim_style.cpp b/src/KIM/kim_style.cpp
index eac16f1a8a..856fb94c9e 100644
--- a/src/KIM/kim_style.cpp
+++ b/src/KIM/kim_style.cpp
@@ -79,7 +79,7 @@ void KimStyle::command(int narg, char **arg)
   if (narg < 2) error->all(FLERR,"Illegal kim_style command");
 
   if (strcmp(arg[0],"init") == 0) {
-    if (narg > 2) error->all(FLERR,"Illegal kim_style init command");
+    if (narg > 2) error->all(FLERR,"Illegal kim_style command");
     if (domain->box_exist)
       error->all(FLERR,"Must use 'kim_style init' command before "
                  "simulation box is defined");
@@ -167,10 +167,10 @@ void KimStyle::do_init(char *model)
 
 void KimStyle::do_defn(int narg, char **arg)
 {
-  if (narg != atom->ntypes + 1)
-    error->all(FLERR,"Incorrect number of arguments for kim_style define command");
+  if (narg != atom->ntypes)
+    error->all(FLERR,"Illegal kim_style command");
 
-  char *model = arg[0];
+  char *model = NULL;
   KIM::SimulatorModel *simulatorModel(NULL);
   int kimerror;
 
@@ -182,17 +182,9 @@ void KimStyle::do_defn(int narg, char **arg)
   int ifix = modify->find_fix("KIM_MODEL_STORE");
   if (ifix >= 0) {
     FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
-    if (strcmp(model,"NULL") == 0)
-      model = (char *)fix_store->getptr("model_name");
-    else if (strcmp(model,(const char*)fix_store->getptr("model_name")) != 0)
-      error->all(FLERR,"Inconsistent KIM model name");
-
+    model = (char *)fix_store->getptr("model_name");
     simulatorModel = (KIM::SimulatorModel *)fix_store->getptr("simulator_model");
-  } else {
-
-    kimerror = KIM::SimulatorModel::Create(model,&simulatorModel);
-    if (kimerror) simulatorModel = NULL;
-  }
+  } else error->all(FLERR,"Must use 'kim_style init' before 'kim_style define'");
 
   if (simulatorModel) {
 
@@ -219,7 +211,7 @@ void KimStyle::do_defn(int narg, char **arg)
     if (*sim_name != "LAMMPS")
       error->all(FLERR,"Incompatible KIM Simulator Model");
 
-    for (int i = 1; i < narg; i++)
+    for (int i = 0; i < narg; i++)
       atom_type_sym_list += std::string(" ") + arg[i];
 
     simulatorModel->AddTemplateMap("atom-type-sym-list",atom_type_sym_list);
@@ -268,14 +260,6 @@ void KimStyle::do_defn(int narg, char **arg)
         if (*sim_value != update->unit_style)
           error->all(FLERR,"Incompatible units for KIM Simulator Model");
       }
-
-      if ((ifix < 0) && ( *sim_field == "model-init")) {
-        for (int j=0; j < sim_lines; ++j) {
-          simulatorModel->GetSimulatorFieldLine(i,j,&sim_value);
-          if (*sim_value != "")
-            error->all(FLERR,"Must use 'kim_style init' with this model");
-        }
-      }
     }
 
     int sim_model_idx=-1;
@@ -294,6 +278,7 @@ void KimStyle::do_defn(int narg, char **arg)
       error->all(FLERR,"KIM Simulator Model has no Model definition");
 
     simulatorModel->ClearTemplateMap();
+
   } else {
 
     // not a simulator model. issue pair_style and pair_coeff commands.
@@ -304,7 +289,7 @@ void KimStyle::do_defn(int narg, char **arg)
     cmd1 += model;
 
     std::string cmd2("pair_coeff * * ");
-    for (int i=1; i < narg; ++i) {
+    for (int i=0; i < narg; ++i) {
       cmd2 += arg[i];
       cmd2 += " ";
     }
diff --git a/src/KIM/kim_style.h b/src/KIM/kim_style.h
index 588de6e620..eddc22eebc 100644
--- a/src/KIM/kim_style.h
+++ b/src/KIM/kim_style.h
@@ -83,5 +83,41 @@ class KimStyle : protected Pointers {
 
 /* ERROR/WARNING messages:
 
+E: Illegal kim_style command
+
+Incorrect number or kind of arguments to kim_style
+
+E: Must use 'kim_style init' command before simulation box is defined
+
+Self-explanatory
+
+E: Must use 'kim_style define' command after simulation box is defined
+
+Self-explanatory
+
+E: Must use 'kim_style init' command before 'kim_style define'
+
+Self-explanatory
+
+E: Incompatible KIM Simulator Model
+
+The requested KIM Simulator Model was defined for a different MD code
+and thus is not compatible with LAMMPS
+
+E: Species XXX is not supported by this KIM Simulator Model
+
+The kim_style define command was referencing a species that is not
+present in the requested KIM Simulator Model
+
+E: Incompatible units for KIM Simulator Model
+
+The selected unit style is not compatible with the requested KIM
+Simulator Model
+
+E: KIM Simulator Model has no Model definition
+
+There is no model definition (key: model-defn) in the KIM Simulator
+Model.  Please contact the OpenKIM database maintainers to verify
+and potentially correct this.
 
 */

From c9fe5810c1c0029e42fa3ef1d1b4d6b0ea0f1c32 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 May 2019 21:52:23 -0400
Subject: [PATCH 138/760] add log outputs for updated kim_style command input
 examples

---
 ...og.30Apr2019.kim.VOH.simulator_model.g++.1 |  92 ++++++++++++
 ....30Apr2019.kim.ex_si.simulator_model.g++.1 | 132 ++++++++++++++++++
 ....30Apr2019.kim.ex_si.simulator_model.g++.4 | 132 ++++++++++++++++++
 ...log.30Apr2019.kim.lj.simulator_model.g++.1 | 104 ++++++++++++++
 ...log.30Apr2019.kim.lj.simulator_model.g++.4 | 104 ++++++++++++++
 5 files changed, 564 insertions(+)
 create mode 100644 examples/kim/log.30Apr2019.kim.VOH.simulator_model.g++.1
 create mode 100644 examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.1
 create mode 100644 examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.4
 create mode 100644 examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.1
 create mode 100644 examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.4

diff --git a/examples/kim/log.30Apr2019.kim.VOH.simulator_model.g++.1 b/examples/kim/log.30Apr2019.kim.VOH.simulator_model.g++.1
new file mode 100644
index 0000000000..e9d1f17d76
--- /dev/null
+++ b/examples/kim/log.30Apr2019.kim.VOH.simulator_model.g++.1
@@ -0,0 +1,92 @@
+LAMMPS (30 Apr 2019)
+  using 1 OpenMP thread(s) per MPI task
+# REAX potential for VOH system
+# .....
+
+units		real
+atom_style	charge
+
+kim_style init Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_000
+units real
+atom_style charge
+neigh_modify one 4000
+
+read_data	data.VOH
+  orthogonal box = (0 0 0) to (25 25 25)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  100 atoms
+  read_data CPU = 0.000217199 secs
+
+kim_style define H C O V
+Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_000
+For Simulator             : LAMMPS 28-Feb-2019
+Running on                : LAMMPS 30 Apr 2019
+pair_style reax/c /tmp/kim-simulator-model-parameter-file-XXXXXXFRmlac safezone 2.0 mincap 100
+pair_coeff * * /tmp/kim-simulator-model-parameter-file-XXXXXX363kge  H C O V
+Reading potential file /tmp/kim-simulator-model-parameter-file-XXXXXX363kge with DATE: 2011-02-18
+WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:311)
+fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 /tmp/kim-simulator-model-parameter-file-XXXXXXzgDl49
+
+neighbor	2 bin
+neigh_modify	every 10 delay 0 check no
+
+fix		1 all nve
+fix             3 all temp/berendsen 500.0 500.0 100.0
+
+timestep	0.25
+
+#dump		1 all atom 30 dump.reax.voh
+
+run		300
+Neighbor list info ...
+  update every 10 steps, delay 0 steps, check no
+  max neighbors/atom: 4000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reax/c, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/newtoff/ghost
+      stencil: half/ghost/bin/3d/newtoff
+      bin: standard
+  (2) fix qeq/reax, perpetual, copy from (1)
+      attributes: half, newton off, ghost
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 25.97 | 25.97 | 25.97 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -10246.825            0   -10246.825    42.256089 
+     300    199.45773   -10218.342            0   -10159.482   -66.730725 
+Loop time of 1.06721 on 1 procs for 300 steps with 100 atoms
+
+Performance: 6.072 ns/day, 3.953 hours/ns, 281.107 timesteps/s
+98.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.93954    | 0.93954    | 0.93954    |   0.0 | 88.04
+Neigh   | 0.029087   | 0.029087   | 0.029087   |   0.0 |  2.73
+Comm    | 0.0018935  | 0.0018935  | 0.0018935  |   0.0 |  0.18
+Output  | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 |   0.0 |  0.00
+Modify  | 0.096112   | 0.096112   | 0.096112   |   0.0 |  9.01
+Other   |            | 0.0005522  |            |       |  0.05
+
+Nlocal:    100 ave 100 max 100 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    608 ave 608 max 608 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    3441 ave 3441 max 3441 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3441
+Ave neighs/atom = 34.41
+Neighbor list builds = 30
+Dangerous builds not checked
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:01
diff --git a/examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.1 b/examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.1
new file mode 100644
index 0000000000..a6d1c4a955
--- /dev/null
+++ b/examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.1
@@ -0,0 +1,132 @@
+LAMMPS (30 Apr 2019)
+  using 1 OpenMP thread(s) per MPI task
+
+units           metal
+kim_style   init  ex_sim_model_Si_mod_tersoff
+units metal
+newton on
+
+atom_style      atomic
+atom_modify     map array
+boundary        p p p
+
+# temperatures
+variable tlo equal 1800.0
+variable thi equal 2400.0
+
+# coordination number cutoff
+
+variable r equal 2.835
+
+# minimization parameters
+
+variable etol equal 1.0e-5
+variable ftol equal 1.0e-5
+variable maxiter equal 100
+variable maxeval equal 100
+variable dmax equal 1.0e-1
+
+# diamond unit cell
+
+variable a equal 5.431
+lattice         custom $a                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
+lattice         custom 5.431                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
+Lattice spacing in x,y,z = 5.431 5.431 5.431
+
+region          myreg block     0 4                                 0 4                                 0 4
+create_box      1 myreg
+Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 region myreg
+Created 512 atoms
+  create_atoms CPU = 0.000393867 secs
+
+mass            1       28.06
+
+group Si type 1
+512 atoms in group Si
+
+velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
+velocity all create 2400 5287286 mom yes rot yes dist gaussian
+
+# make a vacancy
+
+group del id 300
+1 atoms in group del
+delete_atoms group del
+Deleted 1 atoms, new total = 511
+kim_style   define  Si
+Using KIM Simulator Model : ex_sim_model_Si_mod_tersoff
+For Simulator             : LAMMPS 12-Dec-2018
+Running on                : LAMMPS 30 Apr 2019
+pair_style tersoff/mod
+pair_coeff * * /tmp/kim-simulator-model-parameter-file-XXXXXXVWG8uV  Si
+Reading potential file /tmp/kim-simulator-model-parameter-file-XXXXXXVWG8uV with DATE: 2013-07-26
+
+thermo          10
+
+fix             1 all nve
+fix 		2 all langevin ${thi} ${thi} 0.1 48278
+fix 		2 all langevin 2400 ${thi} 0.1 48278
+fix 		2 all langevin 2400 2400 0.1 48278
+
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.3
+  ghost atom cutoff = 4.3
+  binsize = 2.15, bins = 11 11 11
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair tersoff/mod, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.11 | 3.11 | 3.11 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0    2397.3877   -2363.0694            0   -2205.0272    15086.224 
+      10    1328.4035   -2289.1682            0   -2201.5963    29164.666 
+      20    1086.1557   -2254.4447            0   -2182.8424    31906.878 
+      30    1528.8439   -2270.2968            0   -2169.5113    21610.528 
+      40     1345.227   -2250.3915            0   -2161.7105    22146.886 
+      50    1300.3329   -2235.8593            0   -2150.1379    23557.875 
+      60    1546.1664   -2241.3019            0   -2139.3744    21648.774 
+      70    1662.2896   -2236.2369            0   -2126.6543    23958.738 
+      80    1631.7284     -2223.45            0   -2115.8821    28842.194 
+      90    1795.3629   -2225.2998            0   -2106.9447     29522.37 
+     100     1830.156   -2224.3733            0   -2103.7245     28805.09 
+Loop time of 0.201725 on 1 procs for 100 steps with 511 atoms
+
+Performance: 42.831 ns/day, 0.560 hours/ns, 495.724 timesteps/s
+99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.19292    | 0.19292    | 0.19292    |   0.0 | 95.63
+Neigh   | 0.0037313  | 0.0037313  | 0.0037313  |   0.0 |  1.85
+Comm    | 0.00074744 | 0.00074744 | 0.00074744 |   0.0 |  0.37
+Output  | 0.00026727 | 0.00026727 | 0.00026727 |   0.0 |  0.13
+Modify  | 0.0036564  | 0.0036564  | 0.0036564  |   0.0 |  1.81
+Other   |            | 0.0004075  |            |       |  0.20
+
+Nlocal:    511 ave 511 max 511 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    970 ave 970 max 970 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  9174 ave 9174 max 9174 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 9174
+Ave neighs/atom = 17.953
+Neighbor list builds = 4
+Dangerous builds = 0
+
+Total wall time: 0:00:00
diff --git a/examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.4 b/examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.4
new file mode 100644
index 0000000000..dcb170aeb6
--- /dev/null
+++ b/examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.4
@@ -0,0 +1,132 @@
+LAMMPS (30 Apr 2019)
+  using 1 OpenMP thread(s) per MPI task
+
+units           metal
+kim_style   init  ex_sim_model_Si_mod_tersoff
+units metal
+newton on
+
+atom_style      atomic
+atom_modify     map array
+boundary        p p p
+
+# temperatures
+variable tlo equal 1800.0
+variable thi equal 2400.0
+
+# coordination number cutoff
+
+variable r equal 2.835
+
+# minimization parameters
+
+variable etol equal 1.0e-5
+variable ftol equal 1.0e-5
+variable maxiter equal 100
+variable maxeval equal 100
+variable dmax equal 1.0e-1
+
+# diamond unit cell
+
+variable a equal 5.431
+lattice         custom $a                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
+lattice         custom 5.431                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
+Lattice spacing in x,y,z = 5.431 5.431 5.431
+
+region          myreg block     0 4                                 0 4                                 0 4
+create_box      1 myreg
+Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
+  1 by 2 by 2 MPI processor grid
+create_atoms    1 region myreg
+Created 512 atoms
+  create_atoms CPU = 0.102434 secs
+
+mass            1       28.06
+
+group Si type 1
+512 atoms in group Si
+
+velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
+velocity all create 2400 5287286 mom yes rot yes dist gaussian
+
+# make a vacancy
+
+group del id 300
+1 atoms in group del
+delete_atoms group del
+Deleted 1 atoms, new total = 511
+kim_style   define  Si
+Using KIM Simulator Model : ex_sim_model_Si_mod_tersoff
+For Simulator             : LAMMPS 12-Dec-2018
+Running on                : LAMMPS 30 Apr 2019
+pair_style tersoff/mod
+pair_coeff * * /tmp/kim-simulator-model-parameter-file-XXXXXXqDlERL  Si
+Reading potential file /tmp/kim-simulator-model-parameter-file-XXXXXXqDlERL with DATE: 2013-07-26
+
+thermo          10
+
+fix             1 all nve
+fix 		2 all langevin ${thi} ${thi} 0.1 48278
+fix 		2 all langevin 2400 ${thi} 0.1 48278
+fix 		2 all langevin 2400 2400 0.1 48278
+
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.3
+  ghost atom cutoff = 4.3
+  binsize = 2.15, bins = 11 11 11
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair tersoff/mod, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0    2397.5824   -2363.0694            0   -2205.0143    15087.562 
+      10    1298.5003   -2292.5456            0    -2206.945    28361.893 
+      20    1114.7065   -2260.7006            0   -2187.2161    30574.077 
+      30    1504.9472   -2271.8639            0   -2172.6537    20395.651 
+      40    1357.5949   -2248.6066            0   -2159.1103    21779.773 
+      50    1351.7212   -2235.0803            0   -2145.9713    23404.844 
+      60    1582.4191   -2238.3233            0    -2134.006     21711.26 
+      70    1654.3988   -2230.0965            0   -2121.0341    24276.504 
+      80    1654.9629   -2218.6654            0   -2109.5658    27571.472 
+      90    1815.7206   -2219.2065            0   -2099.5093    28475.757 
+     100    1901.1544   -2216.5428            0   -2091.2137     28962.04 
+Loop time of 4.36959 on 4 procs for 100 steps with 511 atoms
+
+Performance: 1.977 ns/day, 12.138 hours/ns, 22.885 timesteps/s
+47.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.051784   | 0.056551   | 0.064825   |   2.1 |  1.29
+Neigh   | 0.00093389 | 0.001028   | 0.0011392  |   0.3 |  0.02
+Comm    | 2.8964     | 2.9342     | 3.016      |   2.8 | 67.15
+Output  | 0.673      | 0.68159    | 0.69707    |   1.1 | 15.60
+Modify  | 0.0011303  | 0.0029655  | 0.0081694  |   5.5 |  0.07
+Other   |            | 0.6933     |            |       | 15.87
+
+Nlocal:    127.75 ave 134 max 123 min
+Histogram: 1 0 0 2 0 0 0 0 0 1
+Nghost:    495 ave 498 max 489 min
+Histogram: 1 0 0 0 0 0 0 1 1 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  2302 ave 2443 max 2194 min
+Histogram: 1 0 0 2 0 0 0 0 0 1
+
+Total # of neighbors = 9208
+Ave neighs/atom = 18.0196
+Neighbor list builds = 4
+Dangerous builds = 0
+
+Total wall time: 0:00:05
diff --git a/examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.1 b/examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.1
new file mode 100644
index 0000000000..94aaf1aaef
--- /dev/null
+++ b/examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.1
@@ -0,0 +1,104 @@
+LAMMPS (30 Apr 2019)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+#
+# This example requires that the example models provided with
+# the kim-api package are installed.  see the ./lib/kim/README or
+# ./lib/kim/Install.py files for details on how to install these
+# example models.
+#
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	xx equal 20*1
+variable	yy equal 20*$y
+variable	yy equal 20*1
+variable	zz equal 20*$z
+variable	zz equal 20*1
+
+units		metal
+atom_style	atomic
+newton          on
+
+kim_style       init LennardJones_Ar
+
+lattice		fcc 4.4300
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+region		box block 0 20 0 ${yy} 0 ${zz}
+region		box block 0 20 0 20 0 ${zz}
+region		box block 0 20 0 20 0 20
+create_box	1 box
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 32000 atoms
+  create_atoms CPU = 0.00314307 secs
+
+#pair_style	lj/cut 8.1500
+#pair_coeff	1 1 0.0104 3.4000
+
+kim_style      define Ar
+pair_style kim LennardJones_Ar
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:980)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:985)
+pair_coeff * * Ar 
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 8.45
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    7118.0584    129712.25 
+     100    95.179725     6718.814            0     7112.496    133346.59 
+Loop time of 4.91804 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 1.757 ns/day, 13.661 hours/ns, 20.333 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.3033     | 4.3033     | 4.3033     |   0.0 | 87.50
+Neigh   | 0.53176    | 0.53176    | 0.53176    |   0.0 | 10.81
+Comm    | 0.024606   | 0.024606   | 0.024606   |   0.0 |  0.50
+Output  | 0.00016403 | 0.00016403 | 0.00016403 |   0.0 |  0.00
+Modify  | 0.038671   | 0.038671   | 0.038671   |   0.0 |  0.79
+Other   |            | 0.01951    |            |       |  0.40
+
+Nlocal:    32000 ave 32000 max 32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    19911 ave 19911 max 19911 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 4253750
+Ave neighs/atom = 132.93
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:05
diff --git a/examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.4 b/examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.4
new file mode 100644
index 0000000000..3377f22d02
--- /dev/null
+++ b/examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.4
@@ -0,0 +1,104 @@
+LAMMPS (30 Apr 2019)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+#
+# This example requires that the example models provided with
+# the kim-api package are installed.  see the ./lib/kim/README or
+# ./lib/kim/Install.py files for details on how to install these
+# example models.
+#
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	xx equal 20*1
+variable	yy equal 20*$y
+variable	yy equal 20*1
+variable	zz equal 20*$z
+variable	zz equal 20*1
+
+units		metal
+atom_style	atomic
+newton          on
+
+kim_style       init LennardJones_Ar
+
+lattice		fcc 4.4300
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+region		box block 0 20 0 ${yy} 0 ${zz}
+region		box block 0 20 0 20 0 ${zz}
+region		box block 0 20 0 20 0 20
+create_box	1 box
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 32000 atoms
+  create_atoms CPU = 0.0979962 secs
+
+#pair_style	lj/cut 8.1500
+#pair_coeff	1 1 0.0104 3.4000
+
+kim_style      define Ar
+pair_style kim LennardJones_Ar
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:980)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:985)
+pair_coeff * * Ar 
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 8.45
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 9.789 | 9.789 | 9.789 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    7118.0584    129712.25 
+     100    95.179725     6718.814            0     7112.496    133346.59 
+Loop time of 6.29539 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 1.372 ns/day, 17.487 hours/ns, 15.885 timesteps/s
+48.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.9399     | 2.079      | 2.2181     |   9.1 | 33.02
+Neigh   | 0.25924    | 0.26632    | 0.2692     |   0.8 |  4.23
+Comm    | 2.5011     | 2.6605     | 2.751      |   5.9 | 42.26
+Output  | 0.069904   | 0.07097    | 0.071545   |   0.3 |  1.13
+Modify  | 0.011383   | 0.012206   | 0.01419    |   1.0 |  0.19
+Other   |            | 1.206      |            |       | 19.16
+
+Nlocal:    8000 ave 8018 max 7967 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Nghost:    9131 ave 9164 max 9113 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+
+Total # of neighbors = 4253750
+Ave neighs/atom = 132.93
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:07

From df1308ad922c4fd47bcd90bb5253540902ac2aff Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 May 2019 21:58:18 -0400
Subject: [PATCH 139/760] add kim_style error messages to Errors_messages.txt
 doc file

---
 doc/src/Errors_messages.txt | 33 +++++++++++++++++++++++++++++++++
 src/KIM/kim_style.h         | 14 +++++++-------
 2 files changed, 40 insertions(+), 7 deletions(-)

diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index fb5003e602..7f6e80948c 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -5729,6 +5729,16 @@ definitions. :dd
 
 The data file header lists improper but no improper types. :dd
 
+{Incompatible KIM Simulator Model} :dt
+
+The requested KIM Simulator Model was defined for a different MD code
+and thus is not compatible with LAMMPS. :dd
+
+{Incompatible units for KIM Simulator Model} :dt
+
+The selected unit style is not compatible with the requested KIM
+Simulator Model. :dd
+
 {Incomplete use of variables in create_atoms command} :dt
 
 The var and set options must be used together. :dd
@@ -6988,6 +6998,12 @@ The atom style defined does not have this attribute. :dd
 
 The atom style defined does not have these attributes. :dd
 
+{KIM Simulator Model has no Model definition} :dt
+
+There is no model definition (key: model-defn) in the KIM Simulator
+Model.  Please contact the OpenKIM database maintainers to verify
+and potentially correct this. :dd
+
 {KOKKOS package does not yet support comm_style tiled} :dt
 
 Self-explanatory. :dd
@@ -7475,6 +7491,18 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Must use 'kim_style init' command before simulation box is defined} :dt
+
+Self-explanatory. :dd
+
+{Must use 'kim_style define' command after simulation box is defined} :dt
+
+Self-explanatory. :dd
+
+{Must use 'kim_style init' command before 'kim_style define'} :dt
+
+Self-explanatory. :dd
+
 {Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM} :dt
 
 The kspace scalar pressure option cannot (yet) be used with rRESPA. :dd
@@ -9418,6 +9446,11 @@ See the "read_data extra/special/per/atom" command
 for info on how to leave space in the special bonds
 list to allow for additional bonds to be formed. :dd
 
+{Species XXX is not supported by this KIM Simulator Model} :dt
+
+The kim_style define command was referencing a species that is not
+present in the requested KIM Simulator Model. :dd
+
 {Specified processors != physical processors} :dt
 
 The 3d grid of processors defined by the processors command does not
diff --git a/src/KIM/kim_style.h b/src/KIM/kim_style.h
index eddc22eebc..f8c0602beb 100644
--- a/src/KIM/kim_style.h
+++ b/src/KIM/kim_style.h
@@ -85,34 +85,34 @@ class KimStyle : protected Pointers {
 
 E: Illegal kim_style command
 
-Incorrect number or kind of arguments to kim_style
+Incorrect number or kind of arguments to kim_style.
 
 E: Must use 'kim_style init' command before simulation box is defined
 
-Self-explanatory
+Self-explanatory.
 
 E: Must use 'kim_style define' command after simulation box is defined
 
-Self-explanatory
+Self-explanatory.
 
 E: Must use 'kim_style init' command before 'kim_style define'
 
-Self-explanatory
+Self-explanatory.
 
 E: Incompatible KIM Simulator Model
 
 The requested KIM Simulator Model was defined for a different MD code
-and thus is not compatible with LAMMPS
+and thus is not compatible with LAMMPS.
 
 E: Species XXX is not supported by this KIM Simulator Model
 
 The kim_style define command was referencing a species that is not
-present in the requested KIM Simulator Model
+present in the requested KIM Simulator Model.
 
 E: Incompatible units for KIM Simulator Model
 
 The selected unit style is not compatible with the requested KIM
-Simulator Model
+Simulator Model.
 
 E: KIM Simulator Model has no Model definition
 

From edecd2b7601f900e99b6eaeb9c3acb25dfe35edc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 May 2019 22:19:47 -0400
Subject: [PATCH 140/760] fix typo and update list of false positives for
 updated docs

---
 doc/src/kim_style.txt                       | 2 +-
 doc/utils/sphinx-config/false_positives.txt | 2 ++
 2 files changed, 3 insertions(+), 1 deletion(-)

diff --git a/doc/src/kim_style.txt b/doc/src/kim_style.txt
index dcdfae1cdc..afa7a19fab 100644
--- a/doc/src/kim_style.txt
+++ b/doc/src/kim_style.txt
@@ -51,7 +51,7 @@ The {kim_style define} command will issue commands that will realize
 the selected model (through generating pair_style and pair_coeff commands,
 but also other commands, as required).  It has to be issued [after] the
 the simulation box is defined. The {kim_style define} command allows a
-varying numbver of additional arguments.  Those are used to map the atom
+varying number of additional arguments.  Those are used to map the atom
 types in LAMMPS to the available species in the KIM model.  This is
 equivalent to the arguments following "pair_coeff * *" in a
 "kim"_pair_kim.html pair style. Thus the commands:
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 7160800c50..a8bfa8f193 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -521,6 +521,7 @@ decrementing
 deeppink
 deepskyblue
 defgrad
+defn
 deformable
 del
 deleteIDs
@@ -2792,6 +2793,7 @@ txt
 typeI
 typeJ
 typeN
+typeargs
 Tz
 Tzou
 ub

From 9d51ee17b0d8f82af96e8da6e610e1258c5d8270 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 May 2019 22:23:50 -0400
Subject: [PATCH 141/760] change the default for gcc 9.x and beyond to not
 enable OpenMP by default even if it is found to be supported

this is so that using CMake by default will compile LAMMPS, since gcc 9.x
expects different sharing semantics for constants than previous versions.
---
 cmake/CMakeLists.txt | 13 ++++++++++++-
 1 file changed, 12 insertions(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 9721e03515..c572d6f27a 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -316,7 +316,18 @@ pkg_depends(USER-SCAFACOS MPI)
 
 include(CheckIncludeFileCXX)
 find_package(OpenMP QUIET)
-option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})
+
+# TODO: this is a temporary workaround until a better solution is found. AK 2019-05-30
+# GNU GCC 9.x uses settings incompatible with our use of 'default(none)' in OpenMP pragmas
+# where we assume older GCC semantics. For the time being, we disable OpenMP by default
+# for GCC 9.x and beyond. People may manually turn it on, but need to run the script
+# src/USER-OMP/hack_openmp_for_pgi_gcc9.sh on all sources to make it compatible with gcc 9.
+if ((${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 9.0.0))
+  option(BUILD_OMP "Build with OpenMP support" OFF)
+else()
+  option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})
+endif()
+
 if(BUILD_OMP)
   find_package(OpenMP REQUIRED)
   check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)

From 4243af30d7ed4781534730adf11c417ffd9148c1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 May 2019 23:54:59 -0400
Subject: [PATCH 142/760] properly store 64-bit integers for next_reneighbor
 into double type buffers for restarts of fixes

also store number of attemps and number of successes in restart and retrieve those from it
---
 src/MC/fix_atom_swap.cpp | 11 ++++++++---
 src/MC/fix_gcmc.cpp      | 24 +++++++++++++++++++++---
 src/MISC/fix_deposit.cpp |  4 ++--
 3 files changed, 31 insertions(+), 8 deletions(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 12b5d65f4a..aad8d7447f 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -771,10 +771,12 @@ double FixAtomSwap::memory_usage()
 void FixAtomSwap::write_restart(FILE *fp)
 {
   int n = 0;
-  double list[4];
+  double list[6];
   list[n++] = random_equal->state();
   list[n++] = random_unequal->state();
-  list[n++] = next_reneighbor;
+  list[n++] = ubuf(next_reneighbor).d;
+  list[n++] = nswap_attempts;
+  list[n++] = nswap_successes;
 
   if (comm->me == 0) {
     int size = n * sizeof(double);
@@ -798,5 +800,8 @@ void FixAtomSwap::restart(char *buf)
   seed = static_cast<int> (list[n++]);
   random_unequal->reset(seed);
 
-  next_reneighbor = static_cast<int> (list[n++]);
+  next_reneighbor = (bigint) ubuf(list[n++]).i;
+
+  nswap_attempts = static_cast<int>(list[n++]);
+  nswap_successes = static_cast<int>(list[n++]);
 }
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index f1664e3540..f3a11a1000 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -2531,10 +2531,19 @@ double FixGCMC::memory_usage()
 void FixGCMC::write_restart(FILE *fp)
 {
   int n = 0;
-  double list[4];
+  double list[12];
   list[n++] = random_equal->state();
   list[n++] = random_unequal->state();
-  list[n++] = next_reneighbor;
+  list[n++] = ubuf(next_reneighbor).d;
+  list[n++] = ntranslation_attempts;
+  list[n++] = ntranslation_successes;
+  list[n++] = nrotation_attempts;
+  list[n++] = nrotation_successes;
+  list[n++] = ndeletion_attempts;
+  list[n++] = ndeletion_successes;
+  list[n++] = ninsertion_attempts;
+  list[n++] = ninsertion_successes;
+
 
   if (comm->me == 0) {
     int size = n * sizeof(double);
@@ -2558,7 +2567,16 @@ void FixGCMC::restart(char *buf)
   seed = static_cast<int> (list[n++]);
   random_unequal->reset(seed);
 
-  next_reneighbor = static_cast<int> (list[n++]);
+  next_reneighbor = (bigint) ubuf(list[n++]).i;
+
+  ntranslation_attempts  = list[n++];
+  ntranslation_successes = list[n++];
+  nrotation_attempts     = list[n++];
+  nrotation_successes    = list[n++];
+  ndeletion_attempts     = list[n++];
+  ndeletion_successes    = list[n++];
+  ninsertion_attempts    = list[n++];
+  ninsertion_successes   = list[n++];
 }
 
 void FixGCMC::grow_molecule_arrays(int nmolatoms) {
diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp
index 1428299eb7..a1d0669f32 100644
--- a/src/MISC/fix_deposit.cpp
+++ b/src/MISC/fix_deposit.cpp
@@ -802,7 +802,7 @@ void FixDeposit::write_restart(FILE *fp)
   list[n++] = random->state();
   list[n++] = ninserted;
   list[n++] = nfirst;
-  list[n++] = next_reneighbor;
+  list[n++] = ubuf(next_reneighbor).d;
 
   if (comm->me == 0) {
     int size = n * sizeof(double);
@@ -823,7 +823,7 @@ void FixDeposit::restart(char *buf)
   seed = static_cast<int> (list[n++]);
   ninserted = static_cast<int> (list[n++]);
   nfirst = static_cast<int> (list[n++]);
-  next_reneighbor = static_cast<int> (list[n++]);
+  next_reneighbor = (bigint) ubuf(list[n++]).i;
 
   random->reset(seed);
 }

From f73c848ee404be8a704bf247e42b99b14bf8b6d2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 31 May 2019 00:31:36 -0400
Subject: [PATCH 143/760] detect and error out when timestep was reset when
 restarting fixes atom/swap, gcmc, or deposit

---
 src/MC/fix_atom_swap.cpp | 5 +++++
 src/MC/fix_gcmc.cpp      | 6 +++++-
 src/MISC/fix_deposit.cpp | 7 ++++++-
 3 files changed, 16 insertions(+), 2 deletions(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index aad8d7447f..7d817ffbb1 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -777,6 +777,7 @@ void FixAtomSwap::write_restart(FILE *fp)
   list[n++] = ubuf(next_reneighbor).d;
   list[n++] = nswap_attempts;
   list[n++] = nswap_successes;
+  list[n++] = ubuf(update->ntimestep).d;
 
   if (comm->me == 0) {
     int size = n * sizeof(double);
@@ -804,4 +805,8 @@ void FixAtomSwap::restart(char *buf)
 
   nswap_attempts = static_cast<int>(list[n++]);
   nswap_successes = static_cast<int>(list[n++]);
+
+  bigint ntimestep_restart = (bigint) ubuf(list[n++]).i;
+  if (ntimestep_restart != update->ntimestep)
+    error->all(FLERR,"Must not reset timestep when restarting fix atom/swap");
 }
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index f3a11a1000..7ab0879335 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -2543,7 +2543,7 @@ void FixGCMC::write_restart(FILE *fp)
   list[n++] = ndeletion_successes;
   list[n++] = ninsertion_attempts;
   list[n++] = ninsertion_successes;
-
+  list[n++] = ubuf(update->ntimestep).d;
 
   if (comm->me == 0) {
     int size = n * sizeof(double);
@@ -2577,6 +2577,10 @@ void FixGCMC::restart(char *buf)
   ndeletion_successes    = list[n++];
   ninsertion_attempts    = list[n++];
   ninsertion_successes   = list[n++];
+
+  bigint ntimestep_restart = (bigint) ubuf(list[n++]).i;
+  if (ntimestep_restart != update->ntimestep)
+    error->all(FLERR,"Must not reset timestep when restarting fix gcmc");
 }
 
 void FixGCMC::grow_molecule_arrays(int nmolatoms) {
diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp
index a1d0669f32..66aed34846 100644
--- a/src/MISC/fix_deposit.cpp
+++ b/src/MISC/fix_deposit.cpp
@@ -798,11 +798,12 @@ void FixDeposit::options(int narg, char **arg)
 void FixDeposit::write_restart(FILE *fp)
 {
   int n = 0;
-  double list[4];
+  double list[5];
   list[n++] = random->state();
   list[n++] = ninserted;
   list[n++] = nfirst;
   list[n++] = ubuf(next_reneighbor).d;
+  list[n++] = ubuf(update->ntimestep).d;
 
   if (comm->me == 0) {
     int size = n * sizeof(double);
@@ -825,6 +826,10 @@ void FixDeposit::restart(char *buf)
   nfirst = static_cast<int> (list[n++]);
   next_reneighbor = (bigint) ubuf(list[n++]).i;
 
+  bigint ntimestep_restart = (bigint) ubuf(list[n++]).i;
+  if (ntimestep_restart != update->ntimestep)
+    error->all(FLERR,"Must not reset timestep when restarting this fix");
+
   random->reset(seed);
 }
 

From 8b169d97f5fc063081edaec35764412cc97d12a3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 31 May 2019 00:58:10 -0400
Subject: [PATCH 144/760] update documentation for updates to fix restarting

---
 doc/src/fix_atom_swap.txt | 7 ++++++-
 doc/src/fix_deposit.txt   | 4 ++++
 doc/src/fix_gcmc.txt      | 7 ++++++-
 3 files changed, 16 insertions(+), 2 deletions(-)

diff --git a/doc/src/fix_atom_swap.txt b/doc/src/fix_atom_swap.txt
index 22091eca00..cb6bc26aa1 100644
--- a/doc/src/fix_atom_swap.txt
+++ b/doc/src/fix_atom_swap.txt
@@ -141,11 +141,16 @@ specify if this should be done.
 
 This fix writes the state of the fix to "binary restart
 files"_restart.html.  This includes information about the random
-number generator seed, the next timestep for MC exchanges, etc.  See
+number generator seed, the next timestep for MC exchanges, the number
+of exchange attempts and successes etc.  See
 the "read_restart"_read_restart.html command for info on how to
 re-specify a fix in an input script that reads a restart file, so that
 the operation of the fix continues in an uninterrupted fashion.
 
+NOTE: For this to work correctly, the timestep must [not] be changed
+after reading the restart with "reset_timestep"_reset_timestep.html.
+The fix will try to detect it and stop with an error.
+
 None of the "fix_modify"_fix_modify.html options are relevant to this
 fix.
 
diff --git a/doc/src/fix_deposit.txt b/doc/src/fix_deposit.txt
index fd12d4bb45..9ab125a55f 100644
--- a/doc/src/fix_deposit.txt
+++ b/doc/src/fix_deposit.txt
@@ -261,6 +261,10 @@ next timestep for deposition, etc.  See the
 a fix in an input script that reads a restart file, so that the
 operation of the fix continues in an uninterrupted fashion.
 
+NOTE: For this to work correctly, the timestep must [not] be changed
+after reading the restart with "reset_timestep"_reset_timestep.html.
+The fix will try to detect it and stop with an error.
+
 None of the "fix_modify"_fix_modify.html options are relevant to this
 fix.  No global or per-atom quantities are stored by this fix for
 access by various "output commands"_Howto_output.html.  No parameter
diff --git a/doc/src/fix_gcmc.txt b/doc/src/fix_gcmc.txt
index 8a66a007a3..3c0f2c2f17 100644
--- a/doc/src/fix_gcmc.txt
+++ b/doc/src/fix_gcmc.txt
@@ -373,11 +373,16 @@ adds all inserted atoms of the specified type to the
 
 This fix writes the state of the fix to "binary restart
 files"_restart.html.  This includes information about the random
-number generator seed, the next timestep for MC exchanges, etc.  See
+number generator seed, the next timestep for MC exchanges,  the number
+of MC step attempts and successes etc.  See
 the "read_restart"_read_restart.html command for info on how to
 re-specify a fix in an input script that reads a restart file, so that
 the operation of the fix continues in an uninterrupted fashion.
 
+NOTE: For this to work correctly, the timestep must [not] be changed
+after reading the restart with "reset_timestep"_reset_timestep.html.
+The fix will try to detect it and stop with an error.
+
 None of the "fix_modify"_fix_modify.html options are relevant to this
 fix.
 

From 80d906d44571ef3652d4735ae32ac7eca9d3a121 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Thu, 30 May 2019 23:27:23 -0600
Subject: [PATCH 145/760] bond/react: update error messages

---
 src/USER-MISC/fix_bond_react.cpp | 57 +++++++++++++-------------
 src/USER-MISC/fix_bond_react.h   | 70 ++++++++++++++++++++------------
 2 files changed, 72 insertions(+), 55 deletions(-)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 37e9f96882..7e2a228992 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -308,8 +308,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     onemol->check_attributes(0);
     twomol->check_attributes(0);
     if (onemol->natoms != twomol->natoms)
-      error->all(FLERR,"Post-reacted template must contain the same "
-                       "number of atoms as the pre-reacted template");
+      error->all(FLERR,"Bond/react: Reaction templates must contain the same number of atoms");
     get_molxspecials();
     read(i);
     fclose(fp);
@@ -324,7 +323,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   delete [] files;
 
   if (atom->molecular != 1)
-    error->all(FLERR,"Cannot use fix bond/react with non-molecular systems");
+    error->all(FLERR,"Bond/react: Cannot use fix bond/react with non-molecular systems");
 
   // check if bonding atoms are 1-2, 1-3, or 1-4 bonded neighbors
   // if so, we don't need non-bonded neighbor list
@@ -665,7 +664,7 @@ void FixBondReact::init()
   // check cutoff for iatomtype,jatomtype
   for (int i = 0; i < nreacts; i++) {
     if (force->pair == NULL || cutsq[i][1] > force->pair->cutsq[iatomtype[i]][jatomtype[i]])
-      error->all(FLERR,"Fix bond/react cutoff is longer than pairwise cutoff");
+      error->all(FLERR,"Bond/react: Fix bond/react cutoff is longer than pairwise cutoff");
   }
 
   // need a half neighbor list, built every Nevery steps
@@ -1174,7 +1173,7 @@ void FixBondReact::superimpose_algorithm()
         // let's go ahead and catch the simplest of hangs
         //if (hang_catch > onemol->natoms*4)
         if (hang_catch > atom->nlocal*30) {
-          error->one(FLERR,"Excessive iteration of superimpose algorithm");
+          error->one(FLERR,"Bond/react: Excessive iteration of superimpose algorithm");
         }
       }
     }
@@ -1287,7 +1286,7 @@ void FixBondReact::make_a_guess()
 
   for (int i = 0; i < nxspecial[atom->map(glove[pion][1])][0]; i++) {
     if (atom->map(xspecial[atom->map(glove[pion][1])][i]) < 0) {
-      error->all(FLERR,"Fix bond/react needs ghost atoms from further away1"); // parallel issues.
+      error->all(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away1"); // parallel issues.
     }
     if (i_limit_tags[(int)atom->map(xspecial[atom->map(glove[pion][1])][i])] != 0) {
       status = GUESSFAIL;
@@ -1398,7 +1397,7 @@ void FixBondReact::check_a_neighbor()
 
             //another check for ghost atoms. perhaps remove the one in make_a_guess
             if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) {
-              error->all(FLERR,"Fix bond/react needs ghost atoms from further away2");
+              error->all(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away2");
             }
 
             for (int j = 0; j < onemol_nxspecial[onemol_xspecial[pion][neigh]-1][0]; j++) {
@@ -1450,7 +1449,7 @@ void FixBondReact::check_a_neighbor()
 
         //another check for ghost atoms. perhaps remove the one in make_a_guess
         if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) {
-          error->all(FLERR,"Fix bond/react needs ghost atoms from further away3");
+          error->all(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away3");
         }
 
         for (int ii = 0; ii < onemol_nxspecial[onemol_xspecial[pion][neigh]-1][0]; ii++) {
@@ -1492,7 +1491,7 @@ void FixBondReact::crosscheck_the_neighbor()
         glove[onemol_xspecial[pion][trace]-1][0] == 0) {
 
       if (avail_guesses == MAXGUESS) {
-        error->warning(FLERR,"Fix bond/react failed because MAXGUESS set too small. ask developer for info");
+        error->warning(FLERR,"Bond/react: Fix bond/react failed because MAXGUESS set too small. ask developer for info");
         status = GUESSFAIL;
         return;
       }
@@ -1561,7 +1560,7 @@ void FixBondReact::inner_crosscheck_loop()
 
   //another check for ghost atoms. perhaps remove the one in make_a_guess
   if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) {
-    error->all(FLERR,"Fix bond/react needs ghost atoms from further away4");
+    error->all(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away4");
   }
 
   if (guess_branch[avail_guesses-1] == 0) avail_guesses--;
@@ -1722,7 +1721,7 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
   // if atoms change types, but aren't landlocked, that's bad
   for (int i = 0; i < twomol->natoms; i++) {
     if (twomol->type[i] != onemol->type[equivalences[i][1][myrxn]-1] && landlocked_atoms[i][myrxn] == 0)
-      error->one(FLERR,"Atom affected by reaction too close to template edge");
+      error->one(FLERR,"Bond/react: Atom affected by reaction too close to template edge");
   }
 
   // additionally, if a bond changes type, but neither involved atom is landlocked, bad
@@ -1738,7 +1737,7 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
             onemol_batom = onemol->bond_atom[onemol_atomi-1][m];
             if (onemol_batom == equivalences[twomol_atomj-1][1][myrxn]) {
               if (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomi-1][m]) {
-                error->one(FLERR,"Bond type affected by reaction too close to template edge");
+                error->one(FLERR,"Bond/react: Bond type affected by reaction too close to template edge");
               }
             }
           }
@@ -1748,7 +1747,7 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
               onemol_batom = onemol->bond_atom[onemol_atomj-1][m];
               if (onemol_batom == equivalences[i][1][myrxn]) {
                 if (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomj-1][m]) {
-                  error->one(FLERR,"Bond type affected by reaction too close to template edge");
+                  error->one(FLERR,"Bond/react: Bond type affected by reaction too close to template edge");
                 }
               }
             }
@@ -1764,7 +1763,7 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
       int ii = reverse_equiv[i][1][myrxn] - 1;
       for (int j = 0; j < twomol_nxspecial[ii][0]; j++) {
         if (delete_atoms[equivalences[twomol_xspecial[ii][j]-1][1][myrxn]-1][myrxn] == 0) {
-         error->one(FLERR,"A deleted atom cannot remain bonded to an atom that is not deleted");
+         error->one(FLERR,"Bond/react: A deleted atom cannot remain bonded to an atom that is not deleted");
         }
       }
     }
@@ -1775,7 +1774,7 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
     for (int i = 0; i < twomol->natoms; i++) {
       if (twomol_nxspecial[i][0] != onemol_nxspecial[equivalences[i][1][myrxn]-1][0] && landlocked_atoms[i][myrxn] == 0) {
         char str[128];
-        sprintf(str,"An atom in 'react #%d' changes bond connectivity but not atom type",myrxn+1);
+        sprintf(str,"Bond/react: An atom in 'react #%d' changes bond connectivity but not atom type",myrxn+1);
         error->warning(FLERR,str);
         break;
       }
@@ -2263,7 +2262,7 @@ void FixBondReact::update_everything()
           if (landlocked_atoms[j][rxnID] == 1) {
             for (int k = 0; k < nspecial[atom->map(update_mega_glove[jj+1][i])][2]; k++) {
               if (atom->map(special[atom->map(update_mega_glove[jj+1][i])][k]) < 0) {
-                error->all(FLERR,"Fix bond/react needs ghost atoms from further away - most likely too many processors");
+                error->all(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away - most likely too many processors");
               }
             }
           }
@@ -2388,7 +2387,7 @@ void FixBondReact::update_everything()
                 bond_atom[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->bond_atom[j][p]-1][1][rxnID]][i];
                 num_bond[atom->map(update_mega_glove[jj+1][i])]++;
                 if (num_bond[atom->map(update_mega_glove[jj+1][i])] > atom->bond_per_atom)
-                  error->one(FLERR,"Bond/react bonds/atom exceed system bonds/atom");
+                  error->one(FLERR,"Bond/react topology/atom exceed system topology/atom");
                 delta_bonds++;
               }
             }
@@ -2464,7 +2463,7 @@ void FixBondReact::update_everything()
                   angle_atom3[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->angle_atom3[j][p]-1][1][rxnID]][i];
                   num_angle[atom->map(update_mega_glove[jj+1][i])]++;
                   if (num_angle[atom->map(update_mega_glove[jj+1][i])] > atom->angle_per_atom)
-                    error->one(FLERR,"Bond/react angles/atom exceed system angles/atom");
+                    error->one(FLERR,"Bond/react topology/atom exceed system topology/atom");
                   delta_angle++;
                 }
               }
@@ -2547,7 +2546,7 @@ void FixBondReact::update_everything()
                   dihedral_atom4[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->dihedral_atom4[j][p]-1][1][rxnID]][i];
                   num_dihedral[atom->map(update_mega_glove[jj+1][i])]++;
                   if (num_dihedral[atom->map(update_mega_glove[jj+1][i])] > atom->dihedral_per_atom)
-                    error->one(FLERR,"Bond/react dihedrals/atom exceed system dihedrals/atom");
+                    error->one(FLERR,"Bond/react topology/atom exceed system topology/atom");
                   delta_dihed++;
                 }
               }
@@ -2630,7 +2629,7 @@ void FixBondReact::update_everything()
                   improper_atom4[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->improper_atom4[j][p]-1][1][rxnID]][i];
                   num_improper[atom->map(update_mega_glove[jj+1][i])]++;
                   if (num_improper[atom->map(update_mega_glove[jj+1][i])] > atom->improper_per_atom)
-                    error->one(FLERR,"Bond/react impropers/atom exceed system impropers/atom");
+                    error->one(FLERR,"Bond/react topology/atom exceed system topology/atom");
                   delta_imprp++;
                 }
               }
@@ -2728,7 +2727,7 @@ void FixBondReact::read(int myrxn)
 
   // skip 1st line of file
   eof = fgets(line,MAXLINE,fp);
-  if (eof == NULL) error->one(FLERR,"Unexpected end of superimpose file");
+  if (eof == NULL) error->one(FLERR,"Bond/react: Unexpected end of superimpose file");
 
   // read header lines
   // skip blank lines or lines that start with "#"
@@ -2782,7 +2781,7 @@ void FixBondReact::read(int myrxn)
       DeleteAtoms(line, myrxn);
     } else if (strcmp(keyword,"Constraints") == 0) {
       Constraints(line, myrxn);
-    } else error->one(FLERR,"Unknown section in superimpose file");
+    } else error->one(FLERR,"Bond/react: Unknown section in map file");
 
     parse_keyword(1,line,keyword);
 
@@ -2790,13 +2789,13 @@ void FixBondReact::read(int myrxn)
 
   // error check
   if (bondflag == 0 || equivflag == 0)
-    error->all(FLERR,"Superimpose file missing BondingIDs or Equivalences section\n");
+    error->all(FLERR,"Bond/react: Map file missing BondingIDs or Equivalences section\n");
 
   if (update_edges_flag[myrxn] == 2 && customedgesflag == 0)
-    error->all(FLERR,"Map file must have a Custom Edges section when using 'update_edges custom'\n");
+    error->all(FLERR,"Bond/react: Map file must have a Custom Edges section when using 'update_edges custom'\n");
 
   if (update_edges_flag[myrxn] != 2 && customedgesflag == 1)
-    error->all(FLERR,"Specify 'update_edges custom' to include Custom Edges section in map file\n");
+    error->all(FLERR,"Bond/react: Specify 'update_edges custom' to include Custom Edges section in map file\n");
 }
 
 void FixBondReact::EdgeIDs(char *line, int myrxn)
@@ -2842,7 +2841,7 @@ void FixBondReact::CustomEdges(char *line, int myrxn)
     else if (strcmp(edgemode,"charges") == 0)
       custom_edges[tmp-1][myrxn] = 1;
     else
-      error->one(FLERR,"Illegal value in 'Custom Edges' section of map file");
+      error->one(FLERR,"Bond/react: Illegal value in 'Custom Edges' section of map file");
   }
   delete [] edgemode;
 }
@@ -2873,7 +2872,7 @@ void FixBondReact::Constraints(char *line, int myrxn)
       constraints[myrxn][3] = tmp[2]*tmp[2]; // using square of distance
       constraints[myrxn][4] = tmp[3]*tmp[3];
     } else
-      error->one(FLERR,"Illegal constraint type in 'Constraints' section of map file");
+      error->one(FLERR,"Bond/react: Illegal constraint type in 'Constraints' section of map file");
   }
   delete [] constraint_type;
 }
@@ -2883,7 +2882,7 @@ void FixBondReact::open(char *file)
   fp = fopen(file,"r");
   if (fp == NULL) {
     char str[128];
-    snprintf(str,128,"Cannot open superimpose file %s",file);
+    snprintf(str,128,"Bond/react: Cannot open map file %s",file);
     error->one(FLERR,str);
   }
 }
@@ -2896,7 +2895,7 @@ void FixBondReact::readline(char *line)
     else n = strlen(line) + 1;
   }
   MPI_Bcast(&n,1,MPI_INT,0,world);
-  if (n == 0) error->all(FLERR,"Unexpected end of superimpose file");
+  if (n == 0) error->all(FLERR,"Bond/react: Unexpected end of map file");
   MPI_Bcast(line,n,MPI_CHAR,0,world);
 }
 
diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h
index 74d53b8f21..36fc13ae21 100644
--- a/src/USER-MISC/fix_bond_react.h
+++ b/src/USER-MISC/fix_bond_react.h
@@ -189,47 +189,65 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Invalid exclude group name
+E: Bond/react: Cannot use fix bond/react with non-molecular systems
 
-Exclude group name should not previously be defined.
-
-E: Cannot use fix bond/react with non-molecular systems
-
-Only systems with bonds that can be changed can be used.  Atom_style
+Only systems with bonds that can be changed can be used. Atom_style
 template does not qualify.
 
-E: Fix bond/react cutoff is longer than pairwise cutoff
+E: Bond/react: Rmax cutoff is longer than pairwise cutoff
 
-This is not allowed because bond creation is done using the
-pairwise neighbor list.
+This is not allowed because bond creation is done using the pairwise
+neighbor list.
 
-E: Molecule template ID for fix bond/react does not exist
+E: Bond/react: Molecule template ID for fix bond/react does not exist
 
-A valid molecule template must have been created with the molecule command.
+A valid molecule template must have been created with the molecule
+command.
 
-E: Superimpose file errors:
+E: Bond/react: Reaction templates must contain the same number of atoms
 
-Please ensure superimpose file is properly formatted.
+There should be a one-to-one correspondence between atoms in the
+pre-reacted and post-reacted templates, as specified by the map file.
 
-E: Atom affected by reaction too close to template edge
+E: Bond/react: Unknown section in map file
+
+Please ensure reaction map files are properly formatted.
+
+E: Bond/react: Atom affected by reaction too close to template edge
 
 This means an atom which changes type during the reaction is too close
-to an 'edge' atom defined in the superimpose file. This could cause incorrect
-assignment of bonds, angle, etc. Generally, this means you must include
-more atoms in your templates, such that there are at least two atoms
-between each atom involved in the reaction and an edge atom.
+to an 'edge' atom defined in the superimpose file. This could cause
+incorrect assignment of bonds, angle, etc. Generally, this means you
+must include more atoms in your templates, such that there are at
+least two atoms between each atom involved in the reaction and an edge
+atom.
 
-E: Fix bond/react needs ghost atoms from farther away
+E: Bond/react: Fix bond/react needs ghost atoms from farther away
 
 This is because a processor needs to superimpose the entire unreacted
-molecule template onto simulation atoms it can 'see.' The comm_modify cutoff
-command can be used to extend the communication range.
+molecule template onto simulation atoms it knows about. The
+comm_modify cutoff command can be used to extend the communication
+range.
 
-E: Excessive iteration of superimpose algorithm
+E: Bond/react: A deleted atom cannot remain bonded to an atom that is not deleted
 
-You may have discovered a bug! But first, please double check that your
-molecule template atom types, bond types, etc. are consistent with your simulation,
-and that all atoms affected by a reaction are sufficently separated from edge atoms.
-If this issue persists, please contact the developer.
+Self-explanatory.
+
+W: Bond/react: An atom in 'react #%d' changes bond connectivity but not atom type
+
+You may want to double-check that all atom types are properly assigned
+in the post-reaction template.
+
+E: Bond/react special bond generation overflow
+
+The number of special bonds per-atom created by a reaction exceeds the
+system setting. See the read_data or create_box command for how to
+specify this value.
+
+E: Bond/react topology/atom exceed system topology/atom
+
+The number of bonds, angles etc per-atom created by a reaction exceeds
+the system setting. See the read_data or create_box command for how to
+specify this value.
 
 */

From 16a254f6bd89bda076858c6116f1fd50c6cc6de0 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Thu, 30 May 2019 23:29:43 -0600
Subject: [PATCH 146/760] Update Errors_messages.txt

---
 doc/src/Errors_messages.txt | 56 +++++++++++++++++++++++++++++++++++++
 1 file changed, 56 insertions(+)

diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index 4f3bbe8c24..ff3e62232f 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -610,6 +610,62 @@ This means there is something invalid about the topology definitions. :dd
 
 The data file header lists bonds but no bond types. :dd
 
+{Bond/react: Cannot use fix bond/react with non-molecular systems} :dt
+
+Only systems with bonds that can be changed can be used. Atom_style
+template does not qualify. :dd
+
+{Bond/react: Rmax cutoff is longer than pairwise cutoff} :dt
+
+This is not allowed because bond creation is done using the pairwise
+neighbor list. :dd
+
+{Bond/react: Molecule template ID for fix bond/react does not exist} :dt
+
+A valid molecule template must have been created with the molecule
+command. :dd
+
+{Bond/react: Reaction templates must contain the same number of atoms} :dt
+
+There should be a one-to-one correspondence between atoms in the
+pre-reacted and post-reacted templates, as specified by the map file. :dd
+
+{Bond/react: Unknown section in map file} :dt
+
+Please ensure reaction map files are properly formatted. :dd
+
+{Bond/react: Atom affected by reaction too close to template edge} :dt
+
+This means an atom which changes type during the reaction is too close
+to an 'edge' atom defined in the superimpose file. This could cause
+incorrect assignment of bonds, angle, etc. Generally, this means you
+must include more atoms in your templates, such that there are at
+least two atoms between each atom involved in the reaction and an edge
+atom. :dd
+
+{Bond/react: Fix bond/react needs ghost atoms from farther away} :dt
+
+This is because a processor needs to superimpose the entire unreacted
+molecule template onto simulation atoms it knows about. The
+comm_modify cutoff command can be used to extend the communication
+range. :dd
+
+{Bond/react: A deleted atom cannot remain bonded to an atom that is not deleted} :dt
+
+Self-explanatory. :dd
+
+{Bond/react special bond generation overflow} :dt
+
+The number of special bonds per-atom created by a reaction exceeds the
+system setting. See the read_data or create_box command for how to
+specify this value. :dd
+
+{Bond/react topology/atom exceed system topology/atom} :dt
+
+The number of bonds, angles etc per-atom created by a reaction exceeds
+the system setting. See the read_data or create_box command for how to
+specify this value. :dd
+
 {Both restart files must use % or neither} :dt
 
 Self-explanatory. :dd

From 311aebf7ff0c5e4272357b3500a2d87fcf88ba31 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Thu, 30 May 2019 23:30:35 -0600
Subject: [PATCH 147/760] Update Errors_warnings.txt

---
 doc/src/Errors_warnings.txt | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/doc/src/Errors_warnings.txt b/doc/src/Errors_warnings.txt
index 47dd597af8..164a29e21d 100644
--- a/doc/src/Errors_warnings.txt
+++ b/doc/src/Errors_warnings.txt
@@ -82,6 +82,11 @@ bond/angle/dihedral.  LAMMPS computes this by taking the maximum bond
 length, multiplying by the number of bonds in the interaction (e.g. 3
 for a dihedral) and adding a small amount of stretch. :dd
 
+{Bond/react: An atom in 'react #%d' changes bond connectivity but not atom type} :dt
+
+You may want to double-check that all atom types are properly assigned
+in the post-reaction template. :dd
+
 {Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero} :dt
 
 Self-explanatory. :dd

From 972a7a5c4dced1f697ddaecae90e13102f58210f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 31 May 2019 05:44:07 -0400
Subject: [PATCH 148/760] add false positive for spell checking

---
 doc/utils/sphinx-config/false_positives.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 867d3028c6..7b7c4d11b2 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -2844,6 +2844,7 @@ unoptimized
 unpadded
 unphysical
 unphysically
+unreacted
 unscaled
 unsets
 unsmoothed

From 76900b83252c35d4a55acd87def9b8d280b15f50 Mon Sep 17 00:00:00 2001
From: Adrian Diaz <adriandiaz1117@gmail.com>
Date: Fri, 31 May 2019 11:53:58 -0600
Subject: [PATCH 149/760] avoids the possibility of undefined behavior with
 memcpy having the same source and destination arrays; this is not every
 instance of this issue in the source code

---
 src/math_extra.cpp | 4 ++--
 src/rcb.cpp        | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/math_extra.cpp b/src/math_extra.cpp
index 0bba2ad401..f7e5bb646b 100644
--- a/src/math_extra.cpp
+++ b/src/math_extra.cpp
@@ -56,7 +56,7 @@ int mldivide3(const double m[3][3], const double *v, double *ans)
       if (fabs(aug[j][i]) > fabs(aug[i][i])) {
         double tempv[4];
         memcpy(tempv,aug[i],4*sizeof(double));
-        memcpy(aug[i],aug[j],4*sizeof(double));
+        memmove(aug[i],aug[j],4*sizeof(double));
         memcpy(aug[j],tempv,4*sizeof(double));
       }
     }
@@ -68,7 +68,7 @@ int mldivide3(const double m[3][3], const double *v, double *ans)
       if (p != i) {
         double tempv[4];
         memcpy(tempv,aug[i],4*sizeof(double));
-        memcpy(aug[i],aug[p],4*sizeof(double));
+        memmove(aug[i],aug[p],4*sizeof(double));
         memcpy(aug[p],tempv,4*sizeof(double));
       }
 
diff --git a/src/rcb.cpp b/src/rcb.cpp
index 630cef309a..83cdccdf80 100644
--- a/src/rcb.cpp
+++ b/src/rcb.cpp
@@ -537,7 +537,7 @@ void RCB::compute(int dimension, int n, double **x, double *wt,
       if (dotmark[i] == markactive)
         memcpy(&buf[outgoing++],&dots[i],sizeof(Dot));
       else
-        memcpy(&dots[keep++],&dots[i],sizeof(Dot));
+        memmove(&dots[keep++],&dots[i],sizeof(Dot));
     }
 
     // post receives for dots
@@ -1029,7 +1029,7 @@ void RCB::compute_old(int dimension, int n, double **x, double *wt,
       if (dotmark[i] == markactive)
         memcpy(&buf[outgoing++],&dots[i],sizeof(Dot));
       else
-        memcpy(&dots[keep++],&dots[i],sizeof(Dot));
+        memmove(&dots[keep++],&dots[i],sizeof(Dot));
     }
 
     // post receives for dots

From 5f657b91842de2b649c3097828085e717ea7198d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 15:42:28 -0400
Subject: [PATCH 150/760] step version string for next release

---
 doc/lammps.1       | 2 +-
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/lammps.1 b/doc/lammps.1
index ac23e7abf8..8517abcdd5 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,4 +1,4 @@
-.TH LAMMPS "15 May 2019" "2019-05-15"
+.TH LAMMPS "31 May 2019" "2019-05-31"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index 396155cc45..0fb707746c 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="15 May 2019 version">
+<META NAME="docnumber" CONTENT="31 May 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-15 May 2019 version :c,h2
+31 May 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index 0377cb9b35..312c87bd0c 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "15 May 2019"
+#define LAMMPS_VERSION "31 May 2019"

From 68d69955d0bebbf8c6a93501aadbaf0d59dcee20 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 31 May 2019 14:38:12 -0400
Subject: [PATCH 151/760] fix off-by-one error

---
 src/variable.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index fdef9985bf..376cc8045a 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -384,7 +384,7 @@ void Variable::set(int narg, char **arg)
     num[nvar] = 3;
     which[nvar] = 0;
     pad[nvar] = 0;
-    if (!utils::strmatch(arg[2],"%[0-9 ]*\\.[0-9]+[efgEFG]"))
+    if (!utils::strmatch(arg[3],"%[0-9 ]*\\.[0-9]+[efgEFG]"))
       error->all(FLERR,"Incorrect conversion in format string");
     data[nvar] = new char*[num[nvar]];
     copy(2,&arg[2],data[nvar]);

From 6175f2dce8937d7155a21b39886d9a1540430e2b Mon Sep 17 00:00:00 2001
From: Steven Strong <sstrong99@users.noreply.github.com>
Date: Fri, 31 May 2019 15:03:04 -0500
Subject: [PATCH 152/760] Fix error in E3B documentation

---
 doc/src/pair_e3b.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/pair_e3b.txt b/doc/src/pair_e3b.txt
index fe4349a57d..6d1f992ca1 100644
--- a/doc/src/pair_e3b.txt
+++ b/doc/src/pair_e3b.txt
@@ -99,7 +99,7 @@ This pair style does not support the "pair_modify"_pair_modify.html
 shift, table, and tail options.
 
 This pair style does not write its information to "binary restart
-files"_restart.html, since it is stored in potential files.  Thus, you
+files"_restart.html.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
 script that reads a restart file.
 

From 68eab23cf8e37bd949fa5d05860cf479931afd57 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sat, 1 Jun 2019 16:24:37 -0600
Subject: [PATCH 153/760] bond/react: doc clarification

---
 doc/src/fix_bond_react.txt | 10 ++++++----
 1 file changed, 6 insertions(+), 4 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index ddebe8b611..80c3c8c2c7 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -136,10 +136,12 @@ words, can be customized for each reaction, or reaction step):
 A check for possible new reaction sites is performed every {Nevery}
 timesteps.
 
-Two conditions must be met for a reaction to occur. First a bonding
-atom pair must be identified. Second, the topology surrounding the
-bonding atom pair must match the topology of the pre-reaction
-template. If both these conditions are met, the reaction site is
+Three physical conditions must be met for a reaction to occur. First,
+a bonding atom pair must be identified within the reaction distance
+cutoffs. Second, the topology surrounding the bonding atom pair must
+match the topology of the pre-reaction template. Finally, any reaction
+constraints listed in the map file (see below) must be satisfied. If
+all of these conditions are met, the reaction site is eligible to be
 modified to match the post-reaction template.
 
 A bonding atom pair will be identified if several conditions are met.

From 2e63280f87fab9367b056148d97834d163c7bd06 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 2 Jun 2019 11:54:31 -0600
Subject: [PATCH 154/760] Update fix_bond_react.txt

---
 doc/src/fix_bond_react.txt | 13 ++++++++-----
 1 file changed, 8 insertions(+), 5 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 80c3c8c2c7..dc0a1fa20b 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -216,10 +216,13 @@ The map file is a text document with the following format:
 
 A map file has a header and a body. The header of map file the
 contains one mandatory keyword and three optional keywords. The
-mandatory keyword is 'equivalences' and the optional keywords are
-'edgeIDs' and 'deleteIDs' and 'customIDs':
+mandatory keyword is 'equivalences':
+
+N {equivalences} = # of atoms N in the reaction molecule templates :pre
+
+The optional keywords are 'edgeIDs', 'deleteIDs', 'customIDs' and
+'constraints':
 
-N {equivalences} = # of atoms N in the reaction molecule templates
 N {edgeIDs} = # of edge atoms N in the pre-reacted molecule template
 N {deleteIDs} = # of atoms N that are specified for deletion
 N {customIDs} = # of atoms N that are specified for a custom update
@@ -253,8 +256,8 @@ A sample map file is given below:
 
 # this is a map file :pre
 
-2 edgeIDs
-7 equivalences :pre
+7 equivalences
+2 edgeIDs :pre
 
 BondingIDs :pre
 

From 0ba38aa072b556e19d5c772ea8c3999e08b78bbb Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 2 Jun 2019 12:05:01 -0600
Subject: [PATCH 155/760] bond/react doc tweak

---
 doc/src/fix_bond_react.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index dc0a1fa20b..2ff1821804 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -215,7 +215,7 @@ reserved by using the relevant "extra" keywords to the
 The map file is a text document with the following format:
 
 A map file has a header and a body. The header of map file the
-contains one mandatory keyword and three optional keywords. The
+contains one mandatory keyword and four optional keywords. The
 mandatory keyword is 'equivalences':
 
 N {equivalences} = # of atoms N in the reaction molecule templates :pre

From 58a88dff950e668328e5587b7951b7a61483aa10 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 2 Jun 2019 12:10:43 -0600
Subject: [PATCH 156/760] bond/react doc correction

---
 doc/src/fix_bond_react.txt | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 2ff1821804..08b0caf282 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -205,9 +205,9 @@ new types must also be defined during the setup of a given simulation.
 A discussion of correctly handling this is also provided on the
 "molecule"_molecule.html command page.
 
-NOTE: When a reaction includes edge atoms, it is possible that the
-resulting topology/atom (e.g. special bonds, dihedrals, etc.) exceeds
-that of the existing system and reaction templates. As when inserting
+NOTE: When a reaction occurs, it is possible that the resulting
+topology/atom (e.g. special bonds, dihedrals, etc.) exceeds that of
+the existing system and reaction templates. As when inserting
 molecules, enough space for this increased topology/atom must be
 reserved by using the relevant "extra" keywords to the
 "read_data"_read_data.html or "create_box"_create_box.html commands.

From 983f3adbb4fe56a55a6f454899286547feb5b338 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 2 Jun 2019 12:35:38 -0600
Subject: [PATCH 157/760] bond/react doc final touches

---
 doc/src/fix_bond_react.txt | 39 +++++++++++++++++++-------------------
 1 file changed, 19 insertions(+), 20 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 08b0caf282..34f0e6daf7 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -18,8 +18,8 @@ fix ID group-ID bond/react common_keyword values ...
 
 ID, group-ID are documented in "fix"_fix.html command. Group-ID is ignored. :ulb,l
 bond/react = style name of this fix command :l
-zero or more common keyword/value pairs may be appended directly after 'bond/react' :l
-these apply to all reaction specifications (below) :l
+the common keyword/values may be appended directly after 'bond/react' :l
+this applies to all reaction specifications (below) :l
 common_keyword = {stabilization} :l
   {stabilization} values = {no} or {yes} {group-ID} {xmax}
     {no} = no reaction site stabilization
@@ -309,26 +309,25 @@ can allow for the possibility of one or more reverse reactions.
 
 The optional keywords deal with the probability of a given reaction
 occurring as well as the stable equilibration of each reaction site as
-it occurs.
+it occurs:
 
-The {prob} keyword can affect whether an eligible reaction actually
-occurs. The fraction setting must be a value between 0.0 and 1.0. A
-uniform random number between 0.0 and 1.0 is generated and the
+The {prob} keyword can affect whether or not an eligible reaction
+actually occurs. The fraction setting must be a value between 0.0 and
+1.0. A uniform random number between 0.0 and 1.0 is generated and the
 eligible reaction only occurs if the random number is less than the
 fraction. Up to N reactions are permitted to occur, as optionally
 specified by the {max_rxn} keyword.
 
 The {stabilize_steps} keyword allows for the specification of how many
 timesteps a reaction site is stabilized before being returned to the
-overall system thermostat.
-
-In order to produce the most physical behavior, this 'reaction site
-equilibration time' should be tuned to be as small as possible while
-retaining stability for a given system or reaction step. After a
-limited number of case studies, this number has been set to a default
-of 60 timesteps. Ideally, it should be individually tuned for each fix
-reaction step. Note that in some situations, decreasing rather than
-increasing this parameter will result in an increase in stability.
+overall system thermostat. In order to produce the most physical
+behavior, this 'reaction site equilibration time' should be tuned to
+be as small as possible while retaining stability for a given system
+or reaction step. After a limited number of case studies, this number
+has been set to a default of 60 timesteps. Ideally, it should be
+individually tuned for each fix reaction step. Note that in some
+situations, decreasing rather than increasing this parameter will
+result in an increase in stability.
 
 The {update_edges} keyword can increase the number of atoms whose
 atomic charges are updated, when the pre-reaction template contains
@@ -336,11 +335,11 @@ edge atoms. When the value is set to 'charges,' all atoms' atomic
 charges are updated to those specified by the post-reaction template,
 including atoms near the edge of reaction templates. When the value is
 set to 'custom,' an additional section must be included in the map
-file that specifies whether to update charges, on a per-atom basis.
-The format of this section is detailed above. Listing a pre-reaction
-atom ID with a value of 'charges' will force the update of the atom's
-charge, even if it is near a template edge. Atoms not near a template
-edge are unaffected by this setting.
+file that specifies whether or not to update charges, on a per-atom
+basis. The format of this section is detailed above. Listing a
+pre-reaction atom ID with a value of 'charges' will force the update
+of the atom's charge, even if it is near a template edge. Atoms not
+near a template edge are unaffected by this setting.
 
 A few other considerations:
 

From d0286b3de1126aaad678c3c9780e28c88c1884d2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 2 Jun 2019 20:19:17 -0400
Subject: [PATCH 158/760] remove mention of USER-CUDA package and fix typo

---
 doc/src/variable.txt | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/variable.txt b/doc/src/variable.txt
index e90e9bd04b..d75391d354 100644
--- a/doc/src/variable.txt
+++ b/doc/src/variable.txt
@@ -865,7 +865,7 @@ The {is_active()} function allows to query for active settings which
 are grouped by categories. Currently supported categories and
 arguments are:
 
-{package} (argument = {cuda} or {gpu} or {intel} or {kokkos} or {omp})
+{package} (argument = {gpu} or {intel} or {kokkos} or {omp})
 {newton} (argument = {pair} or {bond} or {any})
 {pair} (argument = {single} or {respa} or {manybody} or {tail} or {shift})
 {comm_style} (argument = {brick} or {tiled})
@@ -894,7 +894,7 @@ kspace_style pppm :pre
 
 Example 2: use r-RESPA with inner/outer cutoff, if supported by pair style, otherwise fall back to using pair and reducing the outer time step
 
-timestep $(2.0*(1.0+*is_active(pair,respa))
+timestep $(2.0*(1.0+2.0*is_active(pair,respa))
 if $(is_active(pair,respa)) then "run_style respa 4 3 2 2  improper 1 inner 2 5.5 7.0 outer 3 kspace 4" else "run_style respa 3 3 2  improper 1 pair 2 kspace 3" :pre
 
 The {is_defined()} function allows to query categories like {compute},

From 674e3975a8e3227ce60ac1d5894a727e0483199d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 2 Jun 2019 21:41:28 -0400
Subject: [PATCH 159/760] add section to the Commands chapter listing and
 explaining removed packages and styles

---
 doc/src/Commands.txt         |  7 +++++
 doc/src/Commands_removed.txt | 55 ++++++++++++++++++++++++++++++++++++
 2 files changed, 62 insertions(+)
 create mode 100644 doc/src/Commands_removed.txt

diff --git a/doc/src/Commands.txt b/doc/src/Commands.txt
index bb3fab3683..bcbbe524a8 100644
--- a/doc/src/Commands.txt
+++ b/doc/src/Commands.txt
@@ -33,6 +33,11 @@ commands in it are used to define a LAMMPS simulation.
    Commands_bond
    Commands_kspace
 
+.. toctree::
+   :maxdepth: 1
+
+   Commands_removed
+
 END_RST -->
 
 <!-- HTML_ONLY -->
@@ -49,5 +54,7 @@ END_RST -->
 "Bond, angle, dihedral, improper commands"_Commands_bond.html
 "KSpace solvers"_Commands_kspace.html  :all(b)
 
+"Removed commands and packages"_Commands_removed.html  :all(b)
+
 <!-- END_HTML_ONLY -->
 
diff --git a/doc/src/Commands_removed.txt b/doc/src/Commands_removed.txt
new file mode 100644
index 0000000000..dc41c81981
--- /dev/null
+++ b/doc/src/Commands_removed.txt
@@ -0,0 +1,55 @@
+"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS
+Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands.html)
+
+:line
+
+Removed commands and packages :h3
+
+This page lists LAMMPS commands and packages that have been removed from
+the distribution and provides suggestions for alternatives or replacements.
+
+Fix ave/spatial and fix ave/spatial/sphere :h4
+
+The fixes ave/spatial and ave/spatial/sphere have been removed from LAMMPS
+since they were superseded by the more general and extensible "chunk
+infrastructure".  Here the system is partitioned in one of many possible
+ways through the "compute chunk/atom"_compute_chunk_atom.html command
+and then averaging is done using "fix ave/chunk"_fix_ave_chunk.html.
+Please refer to the "chunk HOWTO"_Howto_chunk.html section for an overview.
+
+MEAM package :h4
+
+The MEAM package has been removed since it was superseded by the
+"USER-MEAMC package"_Package_details.html#PKG-USER-MEAMC. The code in
+the USER-MEAMC package is a translation of the Fortran code of MEAM into C++,
+which removes several restrictions (e.g. there can be multiple instances
+in hybrid pair styles) and allows for some optimizations leading
+to better performance.  The new pair style "meam/c"_pair_meamc.html has
+the exact same syntax as the old "meam" pair style and thus pair style
+"meam"_pair_meamc.html is an alias to the new style and backward
+compatibility of old inputs is preserved.
+
+REAX package :h4
+
+The REAX package has been removed since it was superseded by the
+"USER-REAXC package"_Package_details.html#PKG-USER-REAXC.  The USER-REAXC
+package has been tested to yield equivalent results to the REAX package,
+offers better performance, supports OpenMP multi-threading via USER-OMP,
+and GPU and threading parallelization through KOKKOS.  The new pair styles
+are not syntax compatible with the removed reax pair style, so input
+files will have to be adapted.
+
+USER-CUDA package :h4
+
+The USER-CUDA package had been removed, since it had been unmaintained
+for a long time and had known bugs and problems.  Significant parts of
+the design were transferred to the
+"KOKKOS package"_Package_details.html#PKG-KOKKOS, which has similar
+performance characteristics on Nvidia GPUs. Both, the KOKKOS
+and the "GPU package"_Package_details.html#PKG-GPU are maintained
+and allow running LAMMPS with GPU acceleration.
+

From 5f79a9ef805003abb21a645fbc97ad3b6396f21d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 2 Jun 2019 21:51:06 -0400
Subject: [PATCH 160/760] mention dummy commands with error messages that have
 been added instead of removed commands

---
 doc/src/Commands_removed.txt | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/doc/src/Commands_removed.txt b/doc/src/Commands_removed.txt
index dc41c81981..934f826e0c 100644
--- a/doc/src/Commands_removed.txt
+++ b/doc/src/Commands_removed.txt
@@ -11,6 +11,9 @@ Removed commands and packages :h3
 
 This page lists LAMMPS commands and packages that have been removed from
 the distribution and provides suggestions for alternatives or replacements.
+LAMMPS has special dummy styles implemented, that will stop LAMMPS and
+print a suitable error message in most cases, when a style/command is used
+that has been removed.
 
 Fix ave/spatial and fix ave/spatial/sphere :h4
 

From a98162694811396c2a02f652056b644a51c88547 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jun 2019 09:01:22 -0400
Subject: [PATCH 161/760] mention restart2data as removed feature as well

---
 doc/src/Commands_removed.txt | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/doc/src/Commands_removed.txt b/doc/src/Commands_removed.txt
index 934f826e0c..1eee6e45e0 100644
--- a/doc/src/Commands_removed.txt
+++ b/doc/src/Commands_removed.txt
@@ -56,3 +56,11 @@ performance characteristics on Nvidia GPUs. Both, the KOKKOS
 and the "GPU package"_Package_details.html#PKG-GPU are maintained
 and allow running LAMMPS with GPU acceleration.
 
+restart2data tool :h4
+
+The functionality of the restart2data tool has been folded into the
+LAMMPS executable directly instead of having a separate tool.  A
+combination of the commands "read_restart"_read_restart.html and
+"write_data"_write_data.html can be used to the same effect.  For added
+convenience this conversion can also be triggered by "command line
+flags"_Run_options.html

From c76b79f02141f9329caeeecf0b3a5ce84ec216bf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jun 2019 19:36:28 -0400
Subject: [PATCH 162/760] chance test for OpenMP default setting to be
 compatible with CMake 2.8.x

---
 cmake/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index c572d6f27a..8ad1011398 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -322,7 +322,7 @@ find_package(OpenMP QUIET)
 # where we assume older GCC semantics. For the time being, we disable OpenMP by default
 # for GCC 9.x and beyond. People may manually turn it on, but need to run the script
 # src/USER-OMP/hack_openmp_for_pgi_gcc9.sh on all sources to make it compatible with gcc 9.
-if ((${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 9.0.0))
+if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9))
   option(BUILD_OMP "Build with OpenMP support" OFF)
 else()
   option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})

From 5d96ecff254fff90fc9fbdb8afd0dc418e1ad99d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jun 2019 19:44:40 -0400
Subject: [PATCH 163/760] fix typo

---
 cmake/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 8ad1011398..99111c9d5c 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -322,7 +322,7 @@ find_package(OpenMP QUIET)
 # where we assume older GCC semantics. For the time being, we disable OpenMP by default
 # for GCC 9.x and beyond. People may manually turn it on, but need to run the script
 # src/USER-OMP/hack_openmp_for_pgi_gcc9.sh on all sources to make it compatible with gcc 9.
-if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9))
+if ((${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") AND (${CMAKE_CXX_COMPILER_VERSION} VERSION_GREATER 8.99.9))
   option(BUILD_OMP "Build with OpenMP support" OFF)
 else()
   option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})

From 021f0c1fc601549fba5c6db34d03593d4fa6becc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jun 2019 19:50:48 -0400
Subject: [PATCH 164/760] use consistent variable evaluation in if()

---
 cmake/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 99111c9d5c..58f3ccad23 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -322,7 +322,7 @@ find_package(OpenMP QUIET)
 # where we assume older GCC semantics. For the time being, we disable OpenMP by default
 # for GCC 9.x and beyond. People may manually turn it on, but need to run the script
 # src/USER-OMP/hack_openmp_for_pgi_gcc9.sh on all sources to make it compatible with gcc 9.
-if ((${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") AND (${CMAKE_CXX_COMPILER_VERSION} VERSION_GREATER 8.99.9))
+if ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9))
   option(BUILD_OMP "Build with OpenMP support" OFF)
 else()
   option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})

From 960a975e2a6c2125215b4945bc7abb1163a29e91 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Mon, 3 Jun 2019 19:50:40 -0600
Subject: [PATCH 165/760] Added compact arrays, removed unused openmp stuff

---
 src/SNAP/compute_sna_atom.cpp  |  63 +--
 src/SNAP/compute_sna_atom.h    |   3 +-
 src/SNAP/compute_snad_atom.cpp | 101 ++---
 src/SNAP/compute_snad_atom.h   |   3 +-
 src/SNAP/compute_snav_atom.cpp | 112 ++---
 src/SNAP/compute_snav_atom.h   |   3 +-
 src/SNAP/openmp_snap.h         |  16 -
 src/SNAP/pair_snap.cpp         | 783 +--------------------------------
 src/SNAP/pair_snap.h           |  56 +--
 src/SNAP/sna.cpp               | 748 ++++++++-----------------------
 src/SNAP/sna.h                 |  58 +--
 11 files changed, 332 insertions(+), 1614 deletions(-)
 delete mode 100644 src/SNAP/openmp_snap.h

diff --git a/src/SNAP/compute_sna_atom.cpp b/src/SNAP/compute_sna_atom.cpp
index 5ca63a7e85..17774143d5 100644
--- a/src/SNAP/compute_sna_atom.cpp
+++ b/src/SNAP/compute_sna_atom.cpp
@@ -25,7 +25,6 @@
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
-#include "openmp_snap.h"
 
 using namespace LAMMPS_NS;
 
@@ -115,20 +114,10 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
     } else error->all(FLERR,"Illegal compute sna/atom command");
   }
 
-  nthreads = comm->nthreads;
-  snaptr = new SNA*[nthreads];
-#if defined(_OPENMP)
-#pragma omp parallel default(none) shared(lmp,rfac0,twojmax,rmin0,switchflag,bzeroflag)
-#endif
-  {
-    int tid = omp_get_thread_num();
+  snaptr = new SNA(lmp,rfac0,twojmax,diagonalstyle,
+                   rmin0,switchflag,bzeroflag);
 
-    // always unset use_shared_arrays since it does not work with computes
-    snaptr[tid] = new SNA(lmp,rfac0,twojmax,diagonalstyle,
-                          0 /*use_shared_arrays*/, rmin0,switchflag,bzeroflag);
-  }
-
-  ncoeff = snaptr[0]->ncoeff;
+  ncoeff = snaptr->ncoeff;
   size_peratom_cols = ncoeff;
   if (quadraticflag) size_peratom_cols += (ncoeff*(ncoeff+1))/2;
   peratom_flag = 1;
@@ -136,7 +125,6 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
   nmax = 0;
   njmax = 0;
   sna = NULL;
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -147,9 +135,7 @@ ComputeSNAAtom::~ComputeSNAAtom()
   memory->destroy(radelem);
   memory->destroy(wjelem);
   memory->destroy(cutsq);
-  for (int tid = 0; tid<nthreads; tid++)
-    delete snaptr[tid];
-  delete [] snaptr;
+  delete snaptr;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -176,13 +162,7 @@ void ComputeSNAAtom::init()
     if (strcmp(modify->compute[i]->style,"sna/atom") == 0) count++;
   if (count > 1 && comm->me == 0)
     error->warning(FLERR,"More than one compute sna/atom");
-#if defined(_OPENMP)
-#pragma omp parallel default(none)
-#endif
-  {
-    int tid = omp_get_thread_num();
-    snaptr[tid]->init();
-  }
+  snaptr->init();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -223,11 +203,7 @@ void ComputeSNAAtom::compute_peratom()
   double** const x = atom->x;
   const int* const mask = atom->mask;
 
-#if defined(_OPENMP)
-#pragma omp parallel for default(none)
-#endif
   for (int ii = 0; ii < inum; ii++) {
-    const int tid = omp_get_thread_num();
     const int i = ilist[ii];
     if (mask[i] & groupbit) {
 
@@ -241,7 +217,7 @@ void ComputeSNAAtom::compute_peratom()
 
       // insure rij, inside, and typej  are of size jnum
 
-      snaptr[tid]->grow_rij(jnum);
+      snaptr->grow_rij(jnum);
 
       // rij[][3] = displacements between atom I and those neighbors
       // inside = indices of neighbors of I within cutoff
@@ -258,26 +234,26 @@ void ComputeSNAAtom::compute_peratom()
         const double rsq = delx*delx + dely*dely + delz*delz;
         int jtype = type[j];
         if (rsq < cutsq[itype][jtype] && rsq>1e-20) {
-          snaptr[tid]->rij[ninside][0] = delx;
-          snaptr[tid]->rij[ninside][1] = dely;
-          snaptr[tid]->rij[ninside][2] = delz;
-          snaptr[tid]->inside[ninside] = j;
-          snaptr[tid]->wj[ninside] = wjelem[jtype];
-          snaptr[tid]->rcutij[ninside] = (radi+radelem[jtype])*rcutfac;
+          snaptr->rij[ninside][0] = delx;
+          snaptr->rij[ninside][1] = dely;
+          snaptr->rij[ninside][2] = delz;
+          snaptr->inside[ninside] = j;
+          snaptr->wj[ninside] = wjelem[jtype];
+          snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac;
           ninside++;
         }
       }
 
-      snaptr[tid]->compute_ui(ninside);
-      snaptr[tid]->compute_zi();
-      snaptr[tid]->compute_bi();
-      snaptr[tid]->copy_bi2bvec();
+      snaptr->compute_ui(ninside);
+      snaptr->compute_zi();
+      snaptr->compute_bi();
+      snaptr->copy_bi2bvec();
       for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-        sna[i][icoeff] = snaptr[tid]->bvec[icoeff];
+        sna[i][icoeff] = snaptr->bvec[icoeff];
       if (quadraticflag) {
         int ncount = ncoeff;
         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          double bi = snaptr[tid]->bvec[icoeff];
+          double bi = snaptr->bvec[icoeff];
 
           // diagonal element of quadratic matrix
 
@@ -286,7 +262,7 @@ void ComputeSNAAtom::compute_peratom()
           // upper-triangular elements of quadratic matrix
 
           for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-            sna[i][ncount++] = bi*snaptr[tid]->bvec[jcoeff];
+            sna[i][ncount++] = bi*snaptr->bvec[jcoeff];
         }
       }
     } else {
@@ -305,7 +281,6 @@ double ComputeSNAAtom::memory_usage()
   double bytes = nmax*size_peratom_cols * sizeof(double);
   bytes += 3*njmax*sizeof(double);
   bytes += njmax*sizeof(int);
-  bytes += snaptr[0]->memory_usage()*comm->nthreads;
   return bytes;
 }
 
diff --git a/src/SNAP/compute_sna_atom.h b/src/SNAP/compute_sna_atom.h
index 2f6fb18996..56ffccfa7e 100644
--- a/src/SNAP/compute_sna_atom.h
+++ b/src/SNAP/compute_sna_atom.h
@@ -42,10 +42,9 @@ class ComputeSNAAtom : public Compute {
   double rcutfac;
   double *radelem;
   double *wjelem;
-  class SNA** snaptr;
+  class SNA* snaptr;
   double cutmax;
   int quadraticflag;
-  int nthreads;
 };
 
 }
diff --git a/src/SNAP/compute_snad_atom.cpp b/src/SNAP/compute_snad_atom.cpp
index b0395d5317..b356d61d3d 100644
--- a/src/SNAP/compute_snad_atom.cpp
+++ b/src/SNAP/compute_snad_atom.cpp
@@ -25,7 +25,6 @@
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
-#include "openmp_snap.h"
 
 using namespace LAMMPS_NS;
 
@@ -113,20 +112,10 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
     } else error->all(FLERR,"Illegal compute snad/atom command");
   }
 
-  nthreads = comm->nthreads;
-  snaptr = new SNA*[nthreads];
-#if defined(_OPENMP)
-#pragma omp parallel default(none) shared(lmp,rfac0,twojmax,rmin0,switchflag,bzeroflag)
-#endif
-  {
-    int tid = omp_get_thread_num();
+  snaptr = new SNA(lmp,rfac0,twojmax,diagonalstyle,
+                   rmin0,switchflag,bzeroflag);
 
-    // always unset use_shared_arrays since it does not work with computes
-    snaptr[tid] = new SNA(lmp,rfac0,twojmax,diagonalstyle,
-                          0 /*use_shared_arrays*/, rmin0,switchflag,bzeroflag);
-  }
-
-  ncoeff = snaptr[0]->ncoeff;
+  ncoeff = snaptr->ncoeff;
   nperdim = ncoeff;
   if (quadraticflag) nperdim += (ncoeff*(ncoeff+1))/2;
   yoffset = nperdim;
@@ -138,7 +127,6 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
   nmax = 0;
   njmax = 0;
   snad = NULL;
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -149,9 +137,7 @@ ComputeSNADAtom::~ComputeSNADAtom()
   memory->destroy(radelem);
   memory->destroy(wjelem);
   memory->destroy(cutsq);
-  for (int tid = 0; tid<nthreads; tid++)
-    delete snaptr[tid];
-  delete [] snaptr;
+  delete snaptr;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -178,13 +164,7 @@ void ComputeSNADAtom::init()
     if (strcmp(modify->compute[i]->style,"snad/atom") == 0) count++;
   if (count > 1 && comm->me == 0)
     error->warning(FLERR,"More than one compute snad/atom");
-#if defined(_OPENMP)
-#pragma omp parallel default(none)
-#endif
-  {
-    int tid = omp_get_thread_num();
-    snaptr[tid]->init();
-  }
+  snaptr->init();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -235,11 +215,7 @@ void ComputeSNADAtom::compute_peratom()
   double** const x = atom->x;
   const int* const mask = atom->mask;
 
-#if defined(_OPENMP)
-#pragma omp parallel for default(none)
-#endif
   for (int ii = 0; ii < inum; ii++) {
-    const int tid = omp_get_thread_num();
     const int i = ilist[ii];
     if (mask[i] & groupbit) {
 
@@ -258,7 +234,7 @@ void ComputeSNADAtom::compute_peratom()
 
       // insure rij, inside, and typej  are of size jnum
 
-      snaptr[tid]->grow_rij(jnum);
+      snaptr->grow_rij(jnum);
 
       // rij[][3] = displacements between atom I and those neighbors
       // inside = indices of neighbors of I within cutoff
@@ -276,30 +252,30 @@ void ComputeSNADAtom::compute_peratom()
         const double rsq = delx*delx + dely*dely + delz*delz;
         int jtype = type[j];
         if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
-          snaptr[tid]->rij[ninside][0] = delx;
-          snaptr[tid]->rij[ninside][1] = dely;
-          snaptr[tid]->rij[ninside][2] = delz;
-          snaptr[tid]->inside[ninside] = j;
-          snaptr[tid]->wj[ninside] = wjelem[jtype];
-          snaptr[tid]->rcutij[ninside] = (radi+radelem[jtype])*rcutfac;
+          snaptr->rij[ninside][0] = delx;
+          snaptr->rij[ninside][1] = dely;
+          snaptr->rij[ninside][2] = delz;
+          snaptr->inside[ninside] = j;
+          snaptr->wj[ninside] = wjelem[jtype];
+          snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac;
           ninside++;
         }
       }
 
-      snaptr[tid]->compute_ui(ninside);
-      snaptr[tid]->compute_zi();
+      snaptr->compute_ui(ninside);
+      snaptr->compute_zi();
       if (quadraticflag) {
-        snaptr[tid]->compute_bi();
-        snaptr[tid]->copy_bi2bvec();
+        snaptr->compute_bi();
+        snaptr->copy_bi2bvec();
       }
 
       for (int jj = 0; jj < ninside; jj++) {
-        const int j = snaptr[tid]->inside[jj];
-        snaptr[tid]->compute_duidrj(snaptr[tid]->rij[jj],
-                                    snaptr[tid]->wj[jj],
-                                    snaptr[tid]->rcutij[jj]);
-        snaptr[tid]->compute_dbidrj();
-        snaptr[tid]->copy_dbi2dbvec();
+        const int j = snaptr->inside[jj];
+        snaptr->compute_duidrj(snaptr->rij[jj],
+                                    snaptr->wj[jj],
+                                    snaptr->rcutij[jj]);
+        snaptr->compute_dbidrj();
+        snaptr->copy_dbi2dbvec();
 
         // Accumulate -dBi/dRi, -dBi/dRj
 
@@ -307,12 +283,12 @@ void ComputeSNADAtom::compute_peratom()
         double *snadj = snad[j]+typeoffset;
 
         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          snadi[icoeff] += snaptr[tid]->dbvec[icoeff][0];
-          snadi[icoeff+yoffset] += snaptr[tid]->dbvec[icoeff][1];
-          snadi[icoeff+zoffset] += snaptr[tid]->dbvec[icoeff][2];
-          snadj[icoeff] -= snaptr[tid]->dbvec[icoeff][0];
-          snadj[icoeff+yoffset] -= snaptr[tid]->dbvec[icoeff][1];
-          snadj[icoeff+zoffset] -= snaptr[tid]->dbvec[icoeff][2];
+          snadi[icoeff] += snaptr->dbvec[icoeff][0];
+          snadi[icoeff+yoffset] += snaptr->dbvec[icoeff][1];
+          snadi[icoeff+zoffset] += snaptr->dbvec[icoeff][2];
+          snadj[icoeff] -= snaptr->dbvec[icoeff][0];
+          snadj[icoeff+yoffset] -= snaptr->dbvec[icoeff][1];
+          snadj[icoeff+zoffset] -= snaptr->dbvec[icoeff][2];
         }
 
         if (quadraticflag) {
@@ -321,10 +297,10 @@ void ComputeSNADAtom::compute_peratom()
           snadj += quadraticoffset;
           int ncount = 0;
           for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-            double bi = snaptr[tid]->bvec[icoeff];
-            double bix = snaptr[tid]->dbvec[icoeff][0];
-            double biy = snaptr[tid]->dbvec[icoeff][1];
-            double biz = snaptr[tid]->dbvec[icoeff][2];
+            double bi = snaptr->bvec[icoeff];
+            double bix = snaptr->dbvec[icoeff][0];
+            double biy = snaptr->dbvec[icoeff][1];
+            double biz = snaptr->dbvec[icoeff][2];
 
             // diagonal elements of quadratic matrix
 
@@ -343,12 +319,12 @@ void ComputeSNADAtom::compute_peratom()
             // upper-triangular elements of quadratic matrix
 
             for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-              double dbxtmp = bi*snaptr[tid]->dbvec[jcoeff][0]
-                + bix*snaptr[tid]->bvec[jcoeff];
-              double dbytmp = bi*snaptr[tid]->dbvec[jcoeff][1]
-                + biy*snaptr[tid]->bvec[jcoeff];
-              double dbztmp = bi*snaptr[tid]->dbvec[jcoeff][2]
-                + biz*snaptr[tid]->bvec[jcoeff];
+              double dbxtmp = bi*snaptr->dbvec[jcoeff][0]
+                + bix*snaptr->bvec[jcoeff];
+              double dbytmp = bi*snaptr->dbvec[jcoeff][1]
+                + biy*snaptr->bvec[jcoeff];
+              double dbztmp = bi*snaptr->dbvec[jcoeff][2]
+                + biz*snaptr->bvec[jcoeff];
 
               snadi[ncount] +=         dbxtmp;
               snadi[ncount+yoffset] += dbytmp;
@@ -408,6 +384,5 @@ double ComputeSNADAtom::memory_usage()
   bytes += 3*njmax*sizeof(double);
   bytes += njmax*sizeof(int);
   bytes += 3*nperdim*atom->ntypes;
-  bytes += snaptr[0]->memory_usage()*comm->nthreads;
   return bytes;
 }
diff --git a/src/SNAP/compute_snad_atom.h b/src/SNAP/compute_snad_atom.h
index 92003a9bc5..1fcf540d7c 100644
--- a/src/SNAP/compute_snad_atom.h
+++ b/src/SNAP/compute_snad_atom.h
@@ -44,10 +44,9 @@ class ComputeSNADAtom : public Compute {
   double rcutfac;
   double *radelem;
   double *wjelem;
-  class SNA** snaptr;
+  class SNA* snaptr;
   double cutmax;
   int quadraticflag;
-  int nthreads;
 };
 
 }
diff --git a/src/SNAP/compute_snav_atom.cpp b/src/SNAP/compute_snav_atom.cpp
index b2d555f713..9f9ef7a67d 100644
--- a/src/SNAP/compute_snav_atom.cpp
+++ b/src/SNAP/compute_snav_atom.cpp
@@ -25,7 +25,6 @@
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
-#include "openmp_snap.h"
 
 using namespace LAMMPS_NS;
 
@@ -109,20 +108,10 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
     } else error->all(FLERR,"Illegal compute snav/atom command");
   }
 
-  nthreads = comm->nthreads;
-  snaptr = new SNA*[nthreads];
-#if defined(_OPENMP)
-#pragma omp parallel default(none) shared(lmp,rfac0,twojmax,rmin0,switchflag,bzeroflag)
-#endif
-  {
-    int tid = omp_get_thread_num();
+  snaptr = new SNA(lmp,rfac0,twojmax,diagonalstyle,
+                   rmin0,switchflag,bzeroflag);
 
-    // always unset use_shared_arrays since it does not work with computes
-    snaptr[tid] = new SNA(lmp,rfac0,twojmax,diagonalstyle,
-                          0 /*use_shared_arrays*/, rmin0,switchflag,bzeroflag);
-  }
-
-  ncoeff = snaptr[0]->ncoeff;
+  ncoeff = snaptr->ncoeff;
   nperdim = ncoeff;
   if (quadraticflag) nperdim += (ncoeff*(ncoeff+1))/2;
   size_peratom_cols = 6*nperdim*atom->ntypes;
@@ -144,9 +133,7 @@ ComputeSNAVAtom::~ComputeSNAVAtom()
   memory->destroy(wjelem);
   memory->destroy(cutsq);
 
-  for (int tid = 0; tid<nthreads; tid++)
-    delete snaptr[tid];
-  delete [] snaptr;
+  delete snaptr;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -174,13 +161,7 @@ void ComputeSNAVAtom::init()
     if (strcmp(modify->compute[i]->style,"snav/atom") == 0) count++;
   if (count > 1 && comm->me == 0)
     error->warning(FLERR,"More than one compute snav/atom");
-#if defined(_OPENMP)
-#pragma omp parallel default(none)
-#endif
-  {
-    int tid = omp_get_thread_num();
-    snaptr[tid]->init();
-  }
+  snaptr->init();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -230,11 +211,7 @@ void ComputeSNAVAtom::compute_peratom()
   double** const x = atom->x;
   const int* const mask = atom->mask;
 
-#if defined(_OPENMP)
-#pragma omp parallel for default(none)
-#endif
   for (int ii = 0; ii < inum; ii++) {
-    const int tid = omp_get_thread_num();
     const int i = ilist[ii];
     if (mask[i] & groupbit) {
 
@@ -251,7 +228,7 @@ void ComputeSNAVAtom::compute_peratom()
 
       // insure rij, inside, and typej  are of size jnum
 
-          snaptr[tid]->grow_rij(jnum);
+      snaptr->grow_rij(jnum);
 
       // rij[][3] = displacements between atom I and those neighbors
       // inside = indices of neighbors of I within cutoff
@@ -269,31 +246,31 @@ void ComputeSNAVAtom::compute_peratom()
         const double rsq = delx*delx + dely*dely + delz*delz;
         int jtype = type[j];
         if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
-          snaptr[tid]->rij[ninside][0] = delx;
-          snaptr[tid]->rij[ninside][1] = dely;
-          snaptr[tid]->rij[ninside][2] = delz;
-          snaptr[tid]->inside[ninside] = j;
-          snaptr[tid]->wj[ninside] = wjelem[jtype];
-          snaptr[tid]->rcutij[ninside] = (radi+radelem[jtype])*rcutfac;
+          snaptr->rij[ninside][0] = delx;
+          snaptr->rij[ninside][1] = dely;
+          snaptr->rij[ninside][2] = delz;
+          snaptr->inside[ninside] = j;
+          snaptr->wj[ninside] = wjelem[jtype];
+          snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac;
           ninside++;
         }
       }
 
-      snaptr[tid]->compute_ui(ninside);
-      snaptr[tid]->compute_zi();
+      snaptr->compute_ui(ninside);
+      snaptr->compute_zi();
       if (quadraticflag) {
-        snaptr[tid]->compute_bi();
-        snaptr[tid]->copy_bi2bvec();
+        snaptr->compute_bi();
+        snaptr->copy_bi2bvec();
       }
 
       for (int jj = 0; jj < ninside; jj++) {
-        const int j = snaptr[tid]->inside[jj];
+        const int j = snaptr->inside[jj];
 
-        snaptr[tid]->compute_duidrj(snaptr[tid]->rij[jj],
-                                    snaptr[tid]->wj[jj],
-                                    snaptr[tid]->rcutij[jj]);
-        snaptr[tid]->compute_dbidrj();
-        snaptr[tid]->copy_dbi2dbvec();
+        snaptr->compute_duidrj(snaptr->rij[jj],
+                                    snaptr->wj[jj],
+                                    snaptr->rcutij[jj]);
+        snaptr->compute_dbidrj();
+        snaptr->copy_dbi2dbvec();
 
         // Accumulate -dBi/dRi*Ri, -dBi/dRj*Rj
 
@@ -301,18 +278,18 @@ void ComputeSNAVAtom::compute_peratom()
         double *snavj = snav[j]+typeoffset;
 
         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          snavi[icoeff]           += snaptr[tid]->dbvec[icoeff][0]*xtmp;
-          snavi[icoeff+nperdim]   += snaptr[tid]->dbvec[icoeff][1]*ytmp;
-          snavi[icoeff+2*nperdim] += snaptr[tid]->dbvec[icoeff][2]*ztmp;
-          snavi[icoeff+3*nperdim] += snaptr[tid]->dbvec[icoeff][1]*ztmp;
-          snavi[icoeff+4*nperdim] += snaptr[tid]->dbvec[icoeff][0]*ztmp;
-          snavi[icoeff+5*nperdim] += snaptr[tid]->dbvec[icoeff][0]*ytmp;
-          snavj[icoeff]           -= snaptr[tid]->dbvec[icoeff][0]*x[j][0];
-          snavj[icoeff+nperdim]   -= snaptr[tid]->dbvec[icoeff][1]*x[j][1];
-          snavj[icoeff+2*nperdim] -= snaptr[tid]->dbvec[icoeff][2]*x[j][2];
-          snavj[icoeff+3*nperdim] -= snaptr[tid]->dbvec[icoeff][1]*x[j][2];
-          snavj[icoeff+4*nperdim] -= snaptr[tid]->dbvec[icoeff][0]*x[j][2];
-          snavj[icoeff+5*nperdim] -= snaptr[tid]->dbvec[icoeff][0]*x[j][1];
+          snavi[icoeff]           += snaptr->dbvec[icoeff][0]*xtmp;
+          snavi[icoeff+nperdim]   += snaptr->dbvec[icoeff][1]*ytmp;
+          snavi[icoeff+2*nperdim] += snaptr->dbvec[icoeff][2]*ztmp;
+          snavi[icoeff+3*nperdim] += snaptr->dbvec[icoeff][1]*ztmp;
+          snavi[icoeff+4*nperdim] += snaptr->dbvec[icoeff][0]*ztmp;
+          snavi[icoeff+5*nperdim] += snaptr->dbvec[icoeff][0]*ytmp;
+          snavj[icoeff]           -= snaptr->dbvec[icoeff][0]*x[j][0];
+          snavj[icoeff+nperdim]   -= snaptr->dbvec[icoeff][1]*x[j][1];
+          snavj[icoeff+2*nperdim] -= snaptr->dbvec[icoeff][2]*x[j][2];
+          snavj[icoeff+3*nperdim] -= snaptr->dbvec[icoeff][1]*x[j][2];
+          snavj[icoeff+4*nperdim] -= snaptr->dbvec[icoeff][0]*x[j][2];
+          snavj[icoeff+5*nperdim] -= snaptr->dbvec[icoeff][0]*x[j][1];
         }
 
         if (quadraticflag) {
@@ -321,10 +298,10 @@ void ComputeSNAVAtom::compute_peratom()
           snavj += quadraticoffset;
           int ncount = 0;
           for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-            double bi = snaptr[tid]->bvec[icoeff];
-            double bix = snaptr[tid]->dbvec[icoeff][0];
-            double biy = snaptr[tid]->dbvec[icoeff][1];
-            double biz = snaptr[tid]->dbvec[icoeff][2];
+            double bi = snaptr->bvec[icoeff];
+            double bix = snaptr->dbvec[icoeff][0];
+            double biy = snaptr->dbvec[icoeff][1];
+            double biz = snaptr->dbvec[icoeff][2];
 
             // diagonal element of quadratic matrix
 
@@ -348,12 +325,12 @@ void ComputeSNAVAtom::compute_peratom()
             // upper-triangular elements of quadratic matrix
 
             for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-              double dbxtmp = bi*snaptr[tid]->dbvec[jcoeff][0]
-                + bix*snaptr[tid]->bvec[jcoeff];
-              double dbytmp = bi*snaptr[tid]->dbvec[jcoeff][1]
-                + biy*snaptr[tid]->bvec[jcoeff];
-              double dbztmp = bi*snaptr[tid]->dbvec[jcoeff][2]
-                + biz*snaptr[tid]->bvec[jcoeff];
+              double dbxtmp = bi*snaptr->dbvec[jcoeff][0]
+                + bix*snaptr->bvec[jcoeff];
+              double dbytmp = bi*snaptr->dbvec[jcoeff][1]
+                + biy*snaptr->bvec[jcoeff];
+              double dbztmp = bi*snaptr->dbvec[jcoeff][2]
+                + biz*snaptr->bvec[jcoeff];
               snavi[ncount] +=           dbxtmp*xtmp;
               snavi[ncount+nperdim] +=   dbytmp*ytmp;
               snavi[ncount+2*nperdim] += dbztmp*ztmp;
@@ -419,6 +396,5 @@ double ComputeSNAVAtom::memory_usage()
   bytes += njmax*sizeof(int);
   bytes += 6*nperdim*atom->ntypes;
   if (quadraticflag) bytes += 6*nperdim*atom->ntypes;
-  bytes += snaptr[0]->memory_usage()*comm->nthreads;
   return bytes;
 }
diff --git a/src/SNAP/compute_snav_atom.h b/src/SNAP/compute_snav_atom.h
index 9be5e1d389..6bcce346e0 100644
--- a/src/SNAP/compute_snav_atom.h
+++ b/src/SNAP/compute_snav_atom.h
@@ -44,9 +44,8 @@ class ComputeSNAVAtom : public Compute {
   double rcutfac;
   double *radelem;
   double *wjelem;
-  class SNA** snaptr;
+  class SNA* snaptr;
   int quadraticflag;
-  int nthreads;
 };
 
 }
diff --git a/src/SNAP/openmp_snap.h b/src/SNAP/openmp_snap.h
deleted file mode 100644
index 60a3138c9c..0000000000
--- a/src/SNAP/openmp_snap.h
+++ /dev/null
@@ -1,16 +0,0 @@
-
-#ifndef LMP_OPENMP_SNAP_H
-#define LMP_OPENMP_SNAP_H
-
-#if defined(_OPENMP)
-#include <omp.h>
-#else
-enum omp_sched_t {omp_sched_static, omp_sched_dynamic, omp_sched_guided, omp_sched_auto};
-inline int omp_get_thread_num() { return 0;}
-inline int omp_set_num_threads(int num_threads) {return 1;}
-/* inline int __sync_fetch_and_add(int* ptr, int value) {int tmp = *ptr; ptr[0]+=value; return tmp;} */
-inline void omp_set_schedule(omp_sched_t schedule,int modifier=1) {}
-inline int omp_in_parallel() {return 0;}
-#endif
-
-#endif
diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 86e709ba03..ae542e81b4 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -23,7 +23,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "sna.h"
-#include "openmp_snap.h"
 #include "domain.h"
 #include "memory.h"
 #include "error.h"
@@ -55,51 +54,6 @@ PairSNAP::PairSNAP(LAMMPS *lmp) : Pair(lmp)
   coeffelem = NULL;
 
   nmax = 0;
-  nthreads = 1;
-
-  schedule_user = 0;
-  schedule_time_guided = -1;
-  schedule_time_dynamic = -1;
-  ncalls_neigh =-1;
-
-  ilistmask_max = 0;
-  ilistmask = NULL;
-  ghostinum = 0;
-  ghostilist_max = 0;
-  ghostilist = NULL;
-  ghostnumneigh_max = 0;
-  ghostnumneigh = NULL;
-  ghostneighs = NULL;
-  ghostfirstneigh = NULL;
-  ghostneighs_total = 0;
-  ghostneighs_max = 0;
-
-  i_max = 0;
-  i_neighmax = 0;
-  i_numpairs = 0;
-  i_rij = NULL;
-  i_inside = NULL;
-  i_wj = NULL;
-  i_rcutij = NULL;
-  i_ninside = NULL;
-  i_pairs = NULL;
-  i_uarraytot_r = NULL;
-  i_uarraytot_i = NULL;
-  i_zarray_r = NULL;
-  i_zarray_i = NULL;
-
-  use_shared_arrays = 0;
-
-#ifdef TIMING_INFO
-  timers[0] = 0;
-  timers[1] = 0;
-  timers[2] = 0;
-  timers[3] = 0;
-#endif
-
-  // Need to set this because restart not handled by PairHybrid
-
-  sna = NULL;
 
   beta_max = 0;
   beta = NULL;
@@ -123,35 +77,7 @@ PairSNAP::~PairSNAP()
   memory->destroy(beta);
   memory->destroy(bispectrum);
 
-  // Need to set this because restart not handled by PairHybrid
-
-  if (sna) {
-
-#ifdef TIMING_INFO
-    double time[5];
-    double timeave[5];
-    double timeave_mpi[5];
-    double timemax_mpi[5];
-
-    for (int i = 0; i < 5; i++) {
-      time[i] = 0;
-      timeave[i] = 0;
-      for (int tid = 0; tid<nthreads; tid++) {
-        if (sna[tid]->timers[i]>time[i])
-          time[i] = sna[tid]->timers[i];
-        timeave[i] += sna[tid]->timers[i];
-      }
-      timeave[i] /= nthreads;
-    }
-    MPI_Reduce(timeave, timeave_mpi, 5, MPI_DOUBLE, MPI_SUM, 0, world);
-    MPI_Reduce(time, timemax_mpi, 5, MPI_DOUBLE, MPI_MAX, 0, world);
-#endif
-
-    for (int tid = 0; tid<nthreads; tid++)
-      delete sna[tid];
-    delete [] sna;
-
-  }
+  delete snaptr;
 
   if (allocated) {
     memory->destroy(setflag);
@@ -161,22 +87,11 @@ PairSNAP::~PairSNAP()
 
 }
 
-void PairSNAP::compute(int eflag, int vflag)
-{
-//   if (use_optimized)
-//     compute_optimized(eflag, vflag);
-//   else
-
-// hard-code compute_regular()
- 
-    compute_regular(eflag, vflag);
-}
-
 /* ----------------------------------------------------------------------
    This version is a straightforward implementation
    ---------------------------------------------------------------------- */
 
-void PairSNAP::compute_regular(int eflag, int vflag)
+void PairSNAP::compute(int eflag, int vflag)
 {
   int i,j,jnum,ninside;
   double delx,dely,delz,evdwl,rsq;
@@ -191,7 +106,6 @@ void PairSNAP::compute_regular(int eflag, int vflag)
   int *type = atom->type;
   int nlocal = atom->nlocal;
   int newton_pair = force->newton_pair;
-  class SNA* snaptr = sna[0];
 
   if (beta_max < list->inum) {
     memory->grow(beta,list->inum,ncoeff,"PairSNAP:beta");
@@ -315,573 +229,6 @@ void PairSNAP::compute_regular(int eflag, int vflag)
   if (vflag_fdotr) virial_fdotr_compute();
 }
 
-inline int PairSNAP::equal(double* x,double* y)
-{
-  double dist2 =
-    (x[0]-y[0])*(x[0]-y[0]) +
-    (x[1]-y[1])*(x[1]-y[1]) +
-    (x[2]-y[2])*(x[2]-y[2]);
-  if (dist2 < 1e-20) return 1;
-  return 0;
-}
-
-inline double PairSNAP::dist2(double* x,double* y)
-{
-  return
-    (x[0]-y[0])*(x[0]-y[0]) +
-    (x[1]-y[1])*(x[1]-y[1]) +
-    (x[2]-y[2])*(x[2]-y[2]);
-}
-
-// return extra communication cutoff
-// extra_cutoff = max(subdomain_length)
-
-double PairSNAP::extra_cutoff()
-{
-  double sublo[3],subhi[3];
-
-  if (domain->triclinic == 0) {
-    for (int dim = 0 ; dim < 3 ; dim++) {
-      sublo[dim] = domain->sublo[dim];
-      subhi[dim] = domain->subhi[dim];
-    }
-  } else {
-    domain->lamda2x(domain->sublo_lamda,sublo);
-    domain->lamda2x(domain->subhi_lamda,subhi);
-  }
-
-  double sub_size[3];
-  for (int dim = 0; dim < 3; dim++)
-    sub_size[dim] = subhi[dim] - sublo[dim];
-
-  double max_sub_size = 0;
-  for (int dim = 0; dim < 3; dim++)
-    max_sub_size = MAX(max_sub_size,sub_size[dim]);
-
-  // note: for triclinic, probably need something different
-  // see Comm::setup()
-
-  return max_sub_size;
-}
-
-// micro load_balancer: each MPI process will
-// check with each of its 26 neighbors,
-// whether an imbalance exists in the number
-// of atoms to calculate forces for.
-// If it does it will set ilistmask of one of
-// its local atoms to zero, and send its Tag
-// to the neighbor process. The neighboring process
-// will check its ghost list for the
-// ghost atom with the same Tag which is closest
-// to its domain center, and build a
-// neighborlist for this ghost atom. For this to work,
-// the communication cutoff has to be
-// as large as the neighbor cutoff +
-// maximum subdomain length.
-
-// Note that at most one atom is exchanged per processor pair.
-
-// Also note that the local atom assignment
-// doesn't change. This load balancer will cause
-// some ghost atoms to have full neighborlists
-// which are unique to PairSNAP.
-// They are not part of the generally accessible neighborlist.
-// At the same time corresponding local atoms on
-// other MPI processes will not be
-// included in the force computation since
-// their ilistmask is 0. This does not effect
-// any other classes which might
-// access the same general neighborlist.
-// Reverse communication (newton on) of forces is required.
-
-// Currently the load balancer does two passes,
-// since its exchanging atoms upstream and downstream.
-
-void PairSNAP::load_balance()
-{
-  double sublo[3],subhi[3];
-  if (domain->triclinic == 0) {
-    double* sublotmp = domain->sublo;
-    double* subhitmp = domain->subhi;
-    for (int dim = 0 ; dim<3 ; dim++) {
-      sublo[dim]=sublotmp[dim];
-      subhi[dim]=subhitmp[dim];
-    }
-  } else {
-    double* sublotmp = domain->sublo_lamda;
-    double* subhitmp = domain->subhi_lamda;
-    domain->lamda2x(sublotmp,sublo);
-    domain->lamda2x(subhitmp,subhi);
-  }
-
-  //if (list->inum==0) list->grow(atom->nmax);
-
-  int nlocal = ghostinum;
-  for (int i=0; i < list->inum; i++)
-    if (ilistmask[i]) nlocal++;
-  int ***grid2proc = comm->grid2proc;
-  int* procgrid = comm->procgrid;
-
-  int nlocal_up,nlocal_down;
-  MPI_Request request;
-
-  double sub_mid[3];
-  for (int dim=0; dim<3; dim++)
-    sub_mid[dim] = (subhi[dim] + sublo[dim])/2;
-
-  if (comm->cutghostuser <
-      neighbor->cutneighmax+extra_cutoff())
-    error->all(FLERR,"Communication cutoff too small for SNAP micro load balancing");
-
-  int nrecv = ghostinum;
-  int totalsend = 0;
-  int nsend = 0;
-  int depth = 1;
-
-  for (int dx = -depth; dx < depth+1; dx++)
-    for (int dy = -depth; dy < depth+1; dy++)
-      for (int dz = -depth; dz < depth+1; dz++) {
-
-        if (dx == dy && dy == dz && dz == 0) continue;
-
-        int sendloc[3] = {comm->myloc[0],
-                          comm->myloc[1], comm->myloc[2]
-                         };
-        sendloc[0] += dx;
-        sendloc[1] += dy;
-        sendloc[2] += dz;
-        for (int dim = 0; dim < 3; dim++)
-          if (sendloc[dim] >= procgrid[dim])
-            sendloc[dim] = sendloc[dim] - procgrid[dim];
-        for (int dim = 0; dim < 3; dim++)
-          if (sendloc[dim] < 0)
-            sendloc[dim] = procgrid[dim] + sendloc[dim];
-        int recvloc[3] = {comm->myloc[0],
-                          comm->myloc[1], comm->myloc[2]
-                         };
-        recvloc[0] -= dx;
-        recvloc[1] -= dy;
-        recvloc[2] -= dz;
-        for (int dim = 0; dim < 3; dim++)
-          if (recvloc[dim] < 0)
-            recvloc[dim] = procgrid[dim] + recvloc[dim];
-        for (int dim = 0; dim < 3; dim++)
-          if (recvloc[dim] >= procgrid[dim])
-            recvloc[dim] = recvloc[dim] - procgrid[dim];
-
-        int sendproc = grid2proc[sendloc[0]][sendloc[1]][sendloc[2]];
-        int recvproc = grid2proc[recvloc[0]][recvloc[1]][recvloc[2]];
-
-        // two stage process, first upstream movement, then downstream
-
-        MPI_Sendrecv(&nlocal,1,MPI_INT,sendproc,0,
-                     &nlocal_up,1,MPI_INT,recvproc,0,world,MPI_STATUS_IGNORE);
-        MPI_Sendrecv(&nlocal,1,MPI_INT,recvproc,0,
-                     &nlocal_down,1,MPI_INT,sendproc,0,world,MPI_STATUS_IGNORE);
-        nsend = 0;
-
-        // send upstream
-
-        if (nlocal > nlocal_up+1) {
-
-          int i = totalsend++;
-          while(i < list->inum && ilistmask[i] == 0)
-            i = totalsend++;
-
-          if (i < list->inum)
-            MPI_Isend(&atom->tag[i],1,MPI_INT,recvproc,0,world,&request);
-          else {
-            int j = -1;
-            MPI_Isend(&j,1,MPI_INT,recvproc,0,world,&request);
-          }
-
-          if (i < list->inum) {
-            for (int j = 0; j < list->inum; j++)
-              if (list->ilist[j] == i)
-                ilistmask[j] = 0;
-            nsend = 1;
-          }
-        }
-
-        // recv downstream
-
-        if (nlocal < nlocal_down-1) {
-          nlocal++;
-          int get_tag = -1;
-          MPI_Recv(&get_tag,1,MPI_INT,sendproc,0,world,MPI_STATUS_IGNORE);
-
-          // if get_tag -1 the other process didnt have local atoms to send
-
-          if (get_tag >= 0) {
-            if (ghostinum >= ghostilist_max) {
-              memory->grow(ghostilist,ghostinum+10,
-                           "PairSnap::ghostilist");
-              ghostilist_max = ghostinum+10;
-            }
-            if (atom->nlocal + atom->nghost >= ghostnumneigh_max) {
-              ghostnumneigh_max = atom->nlocal+atom->nghost+100;
-              memory->grow(ghostnumneigh,ghostnumneigh_max,
-                           "PairSnap::ghostnumneigh");
-              memory->grow(ghostfirstneigh,ghostnumneigh_max,
-                           "PairSnap::ghostfirstneigh");
-            }
-
-            // find closest ghost image of the transfered particle
-
-            double mindist = 1e200;
-            int closestghost = -1;
-            for (int j = 0; j < atom->nlocal + atom->nghost; j++)
-              if (atom->tag[j] == get_tag)
-                if (dist2(sub_mid, atom->x[j]) < mindist) {
-                  closestghost = j;
-                  mindist = dist2(sub_mid, atom->x[j]);
-                }
-
-            // build neighborlist for this particular
-            // ghost atom, and add it to list->ilist
-
-            if (ghostneighs_max - ghostneighs_total <
-                neighbor->oneatom) {
-              memory->grow(ghostneighs,
-                           ghostneighs_total + neighbor->oneatom,
-                           "PairSnap::ghostneighs");
-              ghostneighs_max = ghostneighs_total + neighbor->oneatom;
-            }
-
-            int j = closestghost;
-
-            ghostilist[ghostinum] = j;
-            ghostnumneigh[j] = 0;
-            ghostfirstneigh[j] = ghostneighs_total;
-
-            ghostinum++;
-            int* jlist = ghostneighs + ghostfirstneigh[j];
-
-            // find all neighbors by looping
-            // over all local and ghost atoms
-
-            for (int k = 0; k < atom->nlocal + atom->nghost; k++)
-              if (dist2(atom->x[j],atom->x[k]) <
-                  neighbor->cutneighmax*neighbor->cutneighmax) {
-                jlist[ghostnumneigh[j]] = k;
-                ghostnumneigh[j]++;
-                ghostneighs_total++;
-              }
-          }
-
-          if (get_tag >= 0) nrecv++;
-        }
-
-        // decrease nlocal later, so that it is the
-        // initial number both for receiving and sending
-
-        if (nsend) nlocal--;
-
-        // second pass through the grid
-
-        MPI_Sendrecv(&nlocal,1,MPI_INT,sendproc,0,
-                     &nlocal_up,1,MPI_INT,recvproc,0,world,MPI_STATUS_IGNORE);
-        MPI_Sendrecv(&nlocal,1,MPI_INT,recvproc,0,
-                     &nlocal_down,1,MPI_INT,sendproc,0,world,MPI_STATUS_IGNORE);
-
-        // send downstream
-
-        nsend=0;
-        if (nlocal > nlocal_down+1) {
-          int i = totalsend++;
-          while(i < list->inum && ilistmask[i]==0) i = totalsend++;
-
-          if (i < list->inum)
-            MPI_Isend(&atom->tag[i],1,MPI_INT,sendproc,0,world,&request);
-          else {
-            int j =- 1;
-            MPI_Isend(&j,1,MPI_INT,sendproc,0,world,&request);
-          }
-
-          if (i < list->inum) {
-            for (int j=0; j<list->inum; j++)
-              if (list->ilist[j] == i) ilistmask[j] = 0;
-            nsend = 1;
-          }
-        }
-
-        // receive upstream
-
-        if (nlocal < nlocal_up-1) {
-          nlocal++;
-          int get_tag = -1;
-
-          MPI_Recv(&get_tag,1,MPI_INT,recvproc,0,world,MPI_STATUS_IGNORE);
-
-          if (get_tag >= 0) {
-            if (ghostinum >= ghostilist_max) {
-              memory->grow(ghostilist,ghostinum+10,
-                           "PairSnap::ghostilist");
-              ghostilist_max = ghostinum+10;
-            }
-            if (atom->nlocal + atom->nghost >= ghostnumneigh_max) {
-              ghostnumneigh_max = atom->nlocal + atom->nghost + 100;
-              memory->grow(ghostnumneigh,ghostnumneigh_max,
-                           "PairSnap::ghostnumneigh");
-              memory->grow(ghostfirstneigh,ghostnumneigh_max,
-                           "PairSnap::ghostfirstneigh");
-            }
-
-            // find closest ghost image of the transfered particle
-
-            double mindist = 1e200;
-            int closestghost = -1;
-            for (int j = 0; j < atom->nlocal + atom->nghost; j++)
-              if (atom->tag[j] == get_tag)
-                if (dist2(sub_mid,atom->x[j])<mindist) {
-                  closestghost = j;
-                  mindist = dist2(sub_mid,atom->x[j]);
-                }
-
-            // build neighborlist for this particular ghost atom
-
-            if (ghostneighs_max-ghostneighs_total < neighbor->oneatom) {
-              memory->grow(ghostneighs,ghostneighs_total + neighbor->oneatom,
-                           "PairSnap::ghostneighs");
-              ghostneighs_max = ghostneighs_total + neighbor->oneatom;
-            }
-
-            int j = closestghost;
-
-            ghostilist[ghostinum] = j;
-            ghostnumneigh[j] = 0;
-            ghostfirstneigh[j] = ghostneighs_total;
-
-            ghostinum++;
-            int* jlist = ghostneighs + ghostfirstneigh[j];
-
-            for (int k = 0; k < atom->nlocal + atom->nghost; k++)
-              if (dist2(atom->x[j],atom->x[k]) <
-                  neighbor->cutneighmax*neighbor->cutneighmax) {
-                jlist[ghostnumneigh[j]] = k;
-                ghostnumneigh[j]++;
-                ghostneighs_total++;
-              }
-          }
-
-          if (get_tag >= 0) nrecv++;
-        }
-        if (nsend) nlocal--;
-      }
-}
-
-void PairSNAP::set_sna_to_shared(int snaid,int i)
-{
-  sna[snaid]->rij = i_rij[i];
-  sna[snaid]->inside = i_inside[i];
-  sna[snaid]->wj = i_wj[i];
-  sna[snaid]->rcutij = i_rcutij[i];
-  sna[snaid]->zarray_r = i_zarray_r[i];
-  sna[snaid]->zarray_i = i_zarray_i[i];
-  sna[snaid]->uarraytot_r = i_uarraytot_r[i];
-  sna[snaid]->uarraytot_i = i_uarraytot_i[i];
-}
-
-void PairSNAP::build_per_atom_arrays()
-{
-
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME,&starttime);
-#endif
-
-  int count = 0;
-  int neighmax = 0;
-  for (int ii = 0; ii < list->inum; ii++)
-    if ((do_load_balance <= 0) || ilistmask[ii]) {
-      neighmax=MAX(neighmax,list->numneigh[list->ilist[ii]]);
-      ++count;
-    }
-  for (int ii = 0; ii < ghostinum; ii++) {
-    neighmax=MAX(neighmax,ghostnumneigh[ghostilist[ii]]);
-    ++count;
-  }
-
-  if (i_max < count || i_neighmax < neighmax) {
-    int i_maxt = MAX(count,i_max);
-    i_neighmax = MAX(neighmax,i_neighmax);
-    memory->destroy(i_rij);
-    memory->destroy(i_inside);
-    memory->destroy(i_wj);
-    memory->destroy(i_rcutij);
-    memory->destroy(i_ninside);
-    memory->destroy(i_pairs);
-    memory->create(i_rij,i_maxt,i_neighmax,3,"PairSNAP::i_rij");
-    memory->create(i_inside,i_maxt,i_neighmax,"PairSNAP::i_inside");
-    memory->create(i_wj,i_maxt,i_neighmax,"PairSNAP::i_wj");
-    memory->create(i_rcutij,i_maxt,i_neighmax,"PairSNAP::i_rcutij");
-    memory->create(i_ninside,i_maxt,"PairSNAP::i_ninside");
-    memory->create(i_pairs,i_maxt*i_neighmax,4,"PairSNAP::i_pairs");
-  }
-
-  if (i_max < count) {
-    int jdim = sna[0]->twojmax+1;
-    memory->destroy(i_uarraytot_r);
-    memory->destroy(i_uarraytot_i);
-    memory->create(i_uarraytot_r,count,jdim,jdim,jdim,
-                   "PairSNAP::i_uarraytot_r");
-    memory->create(i_uarraytot_i,count,jdim,jdim,jdim,
-                   "PairSNAP::i_uarraytot_i");
-    if (i_zarray_r != NULL)
-      for (int i = 0; i < i_max; i++) {
-        memory->destroy(i_zarray_r[i]);
-        memory->destroy(i_zarray_i[i]);
-      }
-
-    delete [] i_zarray_r;
-    delete [] i_zarray_i;
-    i_zarray_r = new double*****[count];
-    i_zarray_i = new double*****[count];
-    for (int i = 0; i < count; i++) {
-      memory->create(i_zarray_r[i],jdim,jdim,jdim,jdim,jdim,
-                     "PairSNAP::i_zarray_r");
-      memory->create(i_zarray_i[i],jdim,jdim,jdim,jdim,jdim,
-                     "PairSNAP::i_zarray_i");
-    }
-  }
-
-  if (i_max < count)
-    i_max = count;
-
-  count = 0;
-  i_numpairs = 0;
-  for (int ii = 0; ii < list->inum; ii++) {
-    if ((do_load_balance <= 0) || ilistmask[ii]) {
-      int i = list->ilist[ii];
-      int jnum = list->numneigh[i];
-      int* jlist = list->firstneigh[i];
-      const double xtmp = atom->x[i][0];
-      const double ytmp = atom->x[i][1];
-      const double ztmp = atom->x[i][2];
-      const int itype = atom->type[i];
-      const int ielem = map[itype];
-      const double radi = radelem[ielem];
-      int ninside = 0;
-      for (int jj = 0; jj < jnum; jj++) {
-        int j = jlist[jj];
-        j &= NEIGHMASK;
-        const double delx = atom->x[j][0] - xtmp;
-        const double dely = atom->x[j][1] - ytmp;
-        const double delz = atom->x[j][2] - ztmp;
-        const double rsq = delx*delx + dely*dely + delz*delz;
-        int jtype = atom->type[j];
-        int jelem = map[jtype];
-
-        i_pairs[i_numpairs][0] = i;
-        i_pairs[i_numpairs][1] = jj;
-        i_pairs[i_numpairs][2] = -1;
-        i_pairs[i_numpairs][3] = count;
-        if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
-          i_rij[count][ninside][0] = delx;
-          i_rij[count][ninside][1] = dely;
-          i_rij[count][ninside][2] = delz;
-          i_inside[count][ninside] = j;
-          i_wj[count][ninside] = wjelem[jelem];
-          i_rcutij[count][ninside] = (radi + radelem[jelem])*rcutfac;
-
-          // update index list with inside index
-          i_pairs[i_numpairs][2] = ninside++;
-        }
-        i_numpairs++;
-      }
-      i_ninside[count] = ninside;
-      count++;
-    }
-  }
-
-  for (int ii = 0; ii < ghostinum; ii++) {
-    int i = ghostilist[ii];
-    int jnum = ghostnumneigh[i];
-    int* jlist = ghostneighs+ghostfirstneigh[i];
-    const double xtmp = atom->x[i][0];
-    const double ytmp = atom->x[i][1];
-    const double ztmp = atom->x[i][2];
-    const int itype = atom->type[i];
-    const int ielem = map[itype];
-    const double radi = radelem[ielem];
-    int ninside = 0;
-
-    for (int jj = 0; jj < jnum; jj++) {
-      int j = jlist[jj];
-      j &= NEIGHMASK;
-      const double delx = atom->x[j][0] - xtmp;
-      const double dely = atom->x[j][1] - ytmp;
-      const double delz = atom->x[j][2] - ztmp;
-      const double rsq = delx*delx + dely*dely + delz*delz;
-      int jtype = atom->type[j];
-      int jelem = map[jtype];
-
-      i_pairs[i_numpairs][0] = i;
-      i_pairs[i_numpairs][1] = jj;
-      i_pairs[i_numpairs][2] = -1;
-      i_pairs[i_numpairs][3] = count;
-      if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
-        i_rij[count][ninside][0] = delx;
-        i_rij[count][ninside][1] = dely;
-        i_rij[count][ninside][2] = delz;
-        i_inside[count][ninside] = j;
-        i_wj[count][ninside] = wjelem[jelem];
-        i_rcutij[count][ninside] = (radi + radelem[jelem])*rcutfac;
-        // update index list with inside index
-        i_pairs[i_numpairs][2] = ninside++;
-      }
-      i_numpairs++;
-    }
-    i_ninside[count] = ninside;
-    count++;
-  }
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME,&endtime);
-  timers[0]+=(endtime.tv_sec-starttime.tv_sec+1.0*
-              (endtime.tv_nsec-starttime.tv_nsec)/1000000000);
-#endif
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME,&starttime);
-#endif
-
-#if defined(_OPENMP)
-#pragma omp parallel for shared(count) default(none)
-#endif
-  for (int ii=0; ii < count; ii++) {
-    int tid = omp_get_thread_num();
-    set_sna_to_shared(tid,ii);
-    //sna[tid]->compute_ui(i_ninside[ii]);
-#ifdef TIMING_INFO
-    clock_gettime(CLOCK_REALTIME,&starttime);
-#endif
-    sna[tid]->compute_ui_omp(i_ninside[ii],MAX(int(nthreads/count),1));
-#ifdef TIMING_INFO
-    clock_gettime(CLOCK_REALTIME,&endtime);
-    sna[tid]->timers[0]+=(endtime.tv_sec-starttime.tv_sec+1.0*
-                          (endtime.tv_nsec-starttime.tv_nsec)/1000000000);
-#endif
-  }
-
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME,&starttime);
-#endif
-  for (int ii=0; ii < count; ii++) {
-    int tid = 0;//omp_get_thread_num();
-    set_sna_to_shared(tid,ii);
-    sna[tid]->compute_zi_omp(MAX(int(nthreads/count),1));
-  }
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME,&endtime);
-  sna[0]->timers[1]+=(endtime.tv_sec-starttime.tv_sec+1.0*
-                      (endtime.tv_nsec-starttime.tv_nsec)/1000000000);
-#endif
-
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME,&endtime);
-  timers[1]+=(endtime.tv_sec-starttime.tv_sec+1.0*
-              (endtime.tv_nsec-starttime.tv_nsec)/1000000000);
-#endif
-}
-
 /* ----------------------------------------------------------------------
    compute beta
 ------------------------------------------------------------------------- */
@@ -914,7 +261,6 @@ void PairSNAP::compute_bispectrum()
 
   double **x = atom->x;
   int *type = atom->type;
-  class SNA* snaptr = sna[0];
 
   for (int ii = 0; ii < list->inum; ii++) {
     i = list->ilist[ii];
@@ -991,96 +337,8 @@ void PairSNAP::allocate()
 
 void PairSNAP::settings(int narg, char **arg)
 {
-
-  // set default values for optional arguments
-
-  nthreads = -1;
-  use_shared_arrays=-1;
-  do_load_balance = 0;
-  use_optimized = 1;
-
-  // optional arguments
-
-  for (int i=0; i < narg; i++) {
-    if (i+2>narg) error->all(FLERR,"Illegal pair_style command");
-    if (strcmp(arg[i],"nthreads")==0) {
-      nthreads=force->inumeric(FLERR,arg[++i]);
-#if defined(LMP_USER_OMP)
-      error->all(FLERR,"Must set number of threads via package omp command");
-#else
-      omp_set_num_threads(nthreads);
-      comm->nthreads=nthreads;
-#endif
-      continue;
-    }
-    if (strcmp(arg[i],"optimized")==0) {
-      use_optimized=force->inumeric(FLERR,arg[++i]);
-      continue;
-    }
-    if (strcmp(arg[i],"shared")==0) {
-      use_shared_arrays=force->inumeric(FLERR,arg[++i]);
-      continue;
-    }
-    if (strcmp(arg[i],"loadbalance")==0) {
-      do_load_balance = force->inumeric(FLERR,arg[++i]);
-      if (do_load_balance) {
-        double mincutoff = extra_cutoff() +
-          rcutmax + neighbor->skin;
-        if (comm->cutghostuser < mincutoff) {
-          char buffer[255];
-
-          //apparently mincutoff is 0 after sprintf command ?????
-
-          double tmp = mincutoff + 0.1;
-          sprintf(buffer, "Communication cutoff is too small "
-                  "for SNAP micro load balancing, increased to %lf",
-                  mincutoff+0.1);
-          if (comm->me==0)
-            error->warning(FLERR,buffer);
-
-          comm->cutghostuser = tmp;
-
-        }
-      }
-      continue;
-    }
-    if (strcmp(arg[i],"schedule")==0) {
-      i++;
-      if (strcmp(arg[i],"static")==0)
-        schedule_user = 1;
-      if (strcmp(arg[i],"dynamic")==0)
-        schedule_user = 2;
-      if (strcmp(arg[i],"guided")==0)
-        schedule_user = 3;
-      if (strcmp(arg[i],"auto")==0)
-        schedule_user = 4;
-      if (strcmp(arg[i],"determine")==0)
-        schedule_user = 5;
-      if (schedule_user == 0)
-        error->all(FLERR,"Illegal pair_style command");
-      continue;
-    }
+  for (int i=0; i < narg; i++)
     error->all(FLERR,"Illegal pair_style command");
-  }
-
-  if (nthreads < 0)
-    nthreads = comm->nthreads;
-
-  if (use_shared_arrays < 0) {
-    if (nthreads > 1 && atom->nlocal <= 2*nthreads)
-      use_shared_arrays = 1;
-    else use_shared_arrays = 0;
-  }
-
-  // check if running non-optimized code with
-  // optimization flags set
-
-  if (!use_optimized)
-    if (nthreads > 1 ||
-        use_shared_arrays ||
-        do_load_balance ||
-        schedule_user)
-      error->all(FLERR,"Illegal pair_style command");
 }
 
 /* ----------------------------------------------------------------------
@@ -1170,26 +428,14 @@ void PairSNAP::coeff(int narg, char **arg)
 
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 
-  sna = new SNA*[nthreads];
+  snaptr = new SNA(lmp,rfac0,twojmax,
+                   diagonalstyle,
+                   rmin0,switchflag,bzeroflag);
+  snaptr->grow_rij(nmax);
 
-  // allocate memory for per OpenMP thread data which
-  // is wrapped into the sna class
-
-#if defined(_OPENMP)
-#pragma omp parallel default(none)
-#endif
-  {
-    int tid = omp_get_thread_num();
-    sna[tid] = new SNA(lmp,rfac0,twojmax,
-                       diagonalstyle,use_shared_arrays,
-                       rmin0,switchflag,bzeroflag);
-    if (!use_shared_arrays)
-      sna[tid]->grow_rij(nmax);
-  }
-
-  if (ncoeff != sna[0]->ncoeff) {
+  if (ncoeff != snaptr->ncoeff) {
     if (comm->me == 0)
-      printf("ncoeff = %d snancoeff = %d \n",ncoeff,sna[0]->ncoeff);
+      printf("ncoeff = %d snancoeff = %d \n",ncoeff,snaptr->ncoeff);
     error->all(FLERR,"Incorrect SNAP parameter file");
   }
 
@@ -1216,13 +462,7 @@ void PairSNAP::init_style()
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
 
-#if defined(_OPENMP)
-#pragma omp parallel default(none)
-#endif
-  {
-    int tid = omp_get_thread_num();
-    sna[tid]->init();
-  }
+  snaptr->init();
 
 }
 
@@ -1370,6 +610,8 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
     }
   }
 
+  if (comm->me == 0) fclose(fpcoeff);
+
   // set flags for required keywords
 
   rcutfacflag = 0;
@@ -1471,7 +713,6 @@ double PairSNAP::memory_usage()
   bytes += nmax*sizeof(int);
   bytes += (2*ncoeffall)*sizeof(double);
   bytes += (ncoeff*3)*sizeof(double);
-  bytes += sna[0]->memory_usage()*nthreads;
   return bytes;
 }
 
diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h
index 1453076b23..b5871c1527 100644
--- a/src/SNAP/pair_snap.h
+++ b/src/SNAP/pair_snap.h
@@ -29,8 +29,6 @@ public:
   PairSNAP(class LAMMPS *);
   ~PairSNAP();
   virtual void compute(int, int);
-  void compute_regular(int, int);
-  void compute_optimized(int, int);
   void settings(int, char **);
   virtual void coeff(int, char **);
   virtual void init_style();
@@ -43,59 +41,16 @@ public:
 protected:
   int ncoeffq, ncoeffall;
   double **bvec, ***dbvec;
-  class SNA** sna;
+  class SNA* snaptr;
   int nmax;
-  int nthreads;
   virtual void allocate();
   void read_files(char *, char *);
   inline int equal(double* x,double* y);
   inline double dist2(double* x,double* y);
-  double extra_cutoff();
-  void load_balance();
-  void set_sna_to_shared(int snaid,int i);
-  void build_per_atom_arrays();
 
   void compute_beta();
   void compute_bispectrum();
 
-  int schedule_user;
-  double schedule_time_guided;
-  double schedule_time_dynamic;
-
-  int ncalls_neigh;
-  int do_load_balance;
-  int ilistmask_max;
-  int* ilistmask;
-  int ghostinum;
-  int ghostilist_max;
-  int* ghostilist;
-  int ghostnumneigh_max;
-  int* ghostnumneigh;
-  int* ghostneighs;
-  int* ghostfirstneigh;
-  int ghostneighs_total;
-  int ghostneighs_max;
-
-  int use_optimized;
-  int use_shared_arrays;
-
-  int i_max;
-  int i_neighmax;
-  int i_numpairs;
-  int **i_pairs;
-  double ***i_rij;
-  int **i_inside;
-  double **i_wj;
-  double **i_rcutij;
-  int *i_ninside;
-  double ****i_uarraytot_r, ****i_uarraytot_i;
-  double ******i_zarray_r, ******i_zarray_i;
-
-#ifdef TIMING_INFO
-  //  timespec starttime, endtime;
-  double timers[4];
-#endif
-
   double rcutmax;               // max cutoff for all elements
   int nelements;                // # of unique elements
   char **elements;              // names of unique elements
@@ -130,15 +85,6 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Must set number of threads via package omp command
-
-Because you are using the USER-OMP package, set the number of threads
-via its settings, not by the pair_style snap nthreads setting.
-
-W: Communication cutoff is too small for SNAP micro load balancing, increased to %lf
-
-Self-explanatory.
-
 E: Incorrect args for pair coefficients
 
 Self-explanatory.  Check the input script or data file.
diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index b729e4d0d6..b388136caf 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -21,7 +21,6 @@
 #include "math_extra.h"
 #include <cstring>
 #include <cstdlib>
-#include "openmp_snap.h"
 
 #include "memory.h"
 #include "error.h"
@@ -114,12 +113,11 @@ using namespace MathConst;
 ------------------------------------------------------------------------- */
 
 SNA::SNA(LAMMPS* lmp, double rfac0_in,
-         int twojmax_in, int diagonalstyle_in, int use_shared_arrays_in,
+         int twojmax_in, int diagonalstyle_in,
          double rmin0_in, int switch_flag_in, int bzero_flag_in) : Pointers(lmp)
 {
   wself = 1.0;
 
-  use_shared_arrays = use_shared_arrays_in;
   rfac0 = rfac0_in;
   rmin0 = rmin0_in;
   switch_flag = switch_flag_in;
@@ -141,7 +139,8 @@ SNA::SNA(LAMMPS* lmp, double rfac0_in,
   wj = NULL;
   rcutij = NULL;
   nmax = 0;
-  idxj = NULL;
+  idxz = NULL;
+  idxb= NULL;
 
   if (bzero_flag) {
     double www = wself*wself*wself;
@@ -149,133 +148,178 @@ SNA::SNA(LAMMPS* lmp, double rfac0_in,
       bzero[j] = www*(j+1);
   }
 
-#ifdef TIMING_INFO
-  timers = new double[20];
-  for(int i = 0; i < 20; i++) timers[i] = 0;
-  print = 0;
-  counter = 0;
-#endif
-
   build_indexlist();
-
-
 }
 
 /* ---------------------------------------------------------------------- */
 
 SNA::~SNA()
 {
-  if(!use_shared_arrays) {
-    destroy_twojmax_arrays();
-    memory->destroy(rij);
-    memory->destroy(inside);
-    memory->destroy(wj);
-    memory->destroy(rcutij);
-    memory->destroy(bvec);
-    memory->destroy(dbvec);
-  }
-  delete[] idxj;
+  destroy_twojmax_arrays();
+  memory->destroy(rij);
+  memory->destroy(inside);
+  memory->destroy(wj);
+  memory->destroy(rcutij);
+  memory->destroy(bvec);
+  memory->destroy(dbvec);
+  delete[] idxz;
+  delete[] idxb;
 }
 
 void SNA::build_indexlist()
 {
-  if(diagonalstyle == 0) {
-    int idxj_count = 0;
+  if(diagonalstyle != 3)
+    error->all(FLERR, "diagonal_style must be 3\n");
 
-    for(int j1 = 0; j1 <= twojmax; j1++)
-      for(int j2 = 0; j2 <= j1; j2++)
-        for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2)
-          idxj_count++;
+  // index list for cglist
 
-    // indexList can be changed here
+  int jdim = twojmax + 1;
+  memory->create(idxcg_block, jdim, jdim, jdim,
+                 "sna:idxcg_block");
 
-    idxj = new SNA_LOOPINDICES[idxj_count];
-    idxj_max = idxj_count;
+  int idxcg_count = 0;
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
+        idxcg_block[j1][j2][j] = idxcg_count; 
+        for (int m1 = 0; m1 <= j1; m1++)
+          for (int m2 = 0; m2 <= j2; m2++)
+            idxcg_count++;
+      }
+  idxcg_max = idxcg_count;
 
-    idxj_count = 0;
+  // index list for uarray
+  // need to include both halves
 
-    for(int j1 = 0; j1 <= twojmax; j1++)
-      for(int j2 = 0; j2 <= j1; j2++)
-        for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
-          idxj[idxj_count].j1 = j1;
-          idxj[idxj_count].j2 = j2;
-          idxj[idxj_count].j = j;
-          idxj_count++;
+  memory->create(idxu_block, jdim,
+                 "sna:idxu_block");
+
+  int idxu_count = 0;
+  
+  for(int j = 0; j <= twojmax; j++) {
+    idxu_block[j] = idxu_count; 
+    for(int mb = 0; mb <= j; mb++)
+      for(int ma = 0; ma <= j; ma++)
+        idxu_count++;
+  }
+  idxu_max = idxu_count;
+
+  // index list for beta and B
+
+  int idxb_count = 0;  
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2)
+        if (j >= j1) idxb_count++;
+  
+  idxb_max = idxb_count;
+  idxb = new SNA_BINDICES[idxb_max];
+  
+  idxb_count = 0;
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2)
+        if (j >= j1) {
+          idxb[idxb_count].j1 = j1;
+          idxb[idxb_count].j2 = j2;
+          idxb[idxb_count].j = j;
+          idxb_count++;
         }
-  }
 
-  if(diagonalstyle == 1) {
-    int idxj_count = 0;
+  // reverse index list for beta and b
 
-    for(int j1 = 0; j1 <= twojmax; j1++)
-      for(int j = 0; j <= MIN(twojmax, 2 * j1); j += 2) {
-        idxj_count++;
+  memory->create(idxb_block, jdim, jdim, jdim,
+                 "sna:idxb_block");
+  idxb_count = 0;
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
+        if (j < j1) continue;
+        idxb_block[j1][j2][j] = idxb_count; 
+        idxb_count++;
       }
 
-    // indexList can be changed here
+  // index list for zlist
 
-    idxj = new SNA_LOOPINDICES[idxj_count];
-    idxj_max = idxj_count;
+  int idxz_count = 0;
 
-    idxj_count = 0;
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2)
+        for (int mb = 0; 2*mb <= j; mb++)
+          for (int ma = 0; ma <= j; ma++)
+            idxz_count++;
+  
+  idxz_max = idxz_count;
+  idxz = new SNA_ZINDICES[idxz_max];
+  
+  memory->create(idxz_block, jdim, jdim, jdim,
+                 "sna:idxz_block");
+  
+  idxz_count = 0;
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
+        idxz_block[j1][j2][j] = idxz_count; 
 
-    for(int j1 = 0; j1 <= twojmax; j1++)
-      for(int j = 0; j <= MIN(twojmax, 2 * j1); j += 2) {
-        idxj[idxj_count].j1 = j1;
-        idxj[idxj_count].j2 = j1;
-        idxj[idxj_count].j = j;
-        idxj_count++;
-      }
-  }
+        // find right beta[jjb] entry
+        // multiply and divide by j+1 factors
+        // account for multiplicity of 1, 2, or 3
 
-  if(diagonalstyle == 2) {
-    int idxj_count = 0;
+        // CODE HORROR!! Need to figure this out later
+        double betaj = 1.0;
+// #ifdef USE_YDIRECT_ZLIST
+//         double betaj; 
+//         if (j >= j1) {
+//           const int jjb = idxb_block[j1][j2][j];
+//           if (j1 == j) {
+//             if (j2 == j) betaj = 3*beta[jjb];
+//             else betaj = 2*beta[jjb];
+//           } else betaj = beta[jjb]; 
+//         } else if (j >= j2) {
+//           const int jjb = idxb_block[j][j2][j1];
+//           if (j2 == j) betaj = 2*beta[jjb]*(j1+1)/(j+1.0);
+//           else betaj = beta[jjb]*(j1+1)/(j+1.0);
+//         } else {
+//           const int jjb = idxb_block[j2][j][j1];
+//           betaj = beta[jjb]*(j1+1)/(j+1.0); 
+//         }
+// #else
+//         double betaj; 
+//         if (j >= j1) {
+//           const int jjb = idxb_block[j1][j2][j];
+//           betaj = beta[jjb]; 
+//         } else if (j >= j2) {
+//           const int jjb = idxb_block[j][j2][j1];
+//           betaj = beta[jjb]*(j1+1)/(j+1.0);
+//         } else {
+//           const int jjb = idxb_block[j2][j][j1];
+//           betaj = beta[jjb]*(j1+1)/(j+1.0); 
+//         }
+// #endif
 
-    for(int j1 = 0; j1 <= twojmax; j1++) {
-      idxj_count++;
-    }
+        for (int mb = 0; 2*mb <= j; mb++)
+          for (int ma = 0; ma <= j; ma++) {
+            idxz[idxz_count].j1 = j1;
+            idxz[idxz_count].j2 = j2;
+            idxz[idxz_count].j = j;
+            idxz[idxz_count].ma1min = MAX(0, (2 * ma - j - j2 + j1) / 2);
+            idxz[idxz_count].ma2max = (2 * ma - j - (2 * idxz[idxz_count].ma1min - j1) + j2) / 2;
+            idxz[idxz_count].na = MIN(j1, (2 * ma - j + j2 + j1) / 2) - idxz[idxz_count].ma1min + 1;
+            idxz[idxz_count].mb1min = MAX(0, (2 * mb - j - j2 + j1) / 2);
+            idxz[idxz_count].mb2max = (2 * mb - j - (2 * idxz[idxz_count].mb1min - j1) + j2) / 2;
+            idxz[idxz_count].nb = MIN(j1, (2 * mb - j + j2 + j1) / 2) - idxz[idxz_count].mb1min + 1;
 
-    // indexList can be changed here
+            // apply to z(j1,j2,j,ma,mb) to unique element of y(j)
+            // find right beta[jjb] and y_list[jju] entries
 
-    idxj = new SNA_LOOPINDICES[idxj_count];
-    idxj_max = idxj_count;
+            const int jju = idxu_block[j] + (j+1)*mb + ma;
+            idxz[idxz_count].jju = jju;
+            idxz[idxz_count].betaj = betaj;
 
-    idxj_count = 0;
-
-    for(int j1 = 0; j1 <= twojmax; j1++) {
-      idxj[idxj_count].j1 = j1;
-      idxj[idxj_count].j2 = j1;
-      idxj[idxj_count].j = j1;
-      idxj_count++;
-    }
-  }
-
-  if(diagonalstyle == 3) {
-    int idxj_count = 0;
-
-    for(int j1 = 0; j1 <= twojmax; j1++)
-      for(int j2 = 0; j2 <= j1; j2++)
-        for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2)
-          if (j >= j1) idxj_count++;
-
-    // indexList can be changed here
-
-    idxj = new SNA_LOOPINDICES[idxj_count];
-    idxj_max = idxj_count;
-
-    idxj_count = 0;
-
-    for(int j1 = 0; j1 <= twojmax; j1++)
-      for(int j2 = 0; j2 <= j1; j2++)
-        for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2)
-          if (j >= j1) {
-            idxj[idxj_count].j1 = j1;
-            idxj[idxj_count].j2 = j2;
-            idxj[idxj_count].j = j;
-            idxj_count++;
+            idxz_count++;
           }
-  }
-
+      }
 }
 /* ---------------------------------------------------------------------- */
 
@@ -292,16 +336,14 @@ void SNA::grow_rij(int newnmax)
 
   nmax = newnmax;
 
-  if(!use_shared_arrays) {
-    memory->destroy(rij);
-    memory->destroy(inside);
-    memory->destroy(wj);
-    memory->destroy(rcutij);
-    memory->create(rij, nmax, 3, "pair:rij");
-    memory->create(inside, nmax, "pair:inside");
-    memory->create(wj, nmax, "pair:wj");
-    memory->create(rcutij, nmax, "pair:rcutij");
- }
+  memory->destroy(rij);
+  memory->destroy(inside);
+  memory->destroy(wj);
+  memory->destroy(rcutij);
+  memory->create(rij, nmax, 3, "pair:rij");
+  memory->create(inside, nmax, "pair:inside");
+  memory->create(wj, nmax, "pair:wj");
+  memory->create(rcutij, nmax, "pair:rcutij");
 }
 /* ----------------------------------------------------------------------
    compute Ui by summing over neighbors j
@@ -320,10 +362,6 @@ void SNA::compute_ui(int jnum)
   zero_uarraytot();
   addself_uarraytot(wself);
 
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &starttime);
-#endif
-
   for(int j = 0; j < jnum; j++) {
     x = rij[j][0];
     y = rij[j][1];
@@ -339,48 +377,6 @@ void SNA::compute_ui(int jnum)
     add_uarraytot(r, wj[j], rcutij[j]);
   }
 
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &endtime);
-  timers[0] += (endtime.tv_sec - starttime.tv_sec + 1.0 *
-                (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
-#endif
-
-}
-
-void SNA::compute_ui_omp(int jnum, int sub_threads)
-{
-  double rsq, r, x, y, z, z0, theta0;
-
-  // utot(j,ma,mb) = 0 for all j,ma,ma
-  // utot(j,ma,ma) = 1 for all j,ma
-  // for j in neighbors of i:
-  //   compute r0 = (x,y,z,z0)
-  //   utot(j,ma,mb) += u(r0;j,ma,mb) for all j,ma,mb
-
-  zero_uarraytot();
-  addself_uarraytot(wself);
-
-  for(int j = 0; j < jnum; j++) {
-    x = rij[j][0];
-    y = rij[j][1];
-    z = rij[j][2];
-    rsq = x * x + y * y + z * z;
-    r = sqrt(rsq);
-    theta0 = (r - rmin0) * rfac0 * MY_PI / (rcutij[j] - rmin0);
-    //    theta0 = (r - rmin0) * rscale0;
-    z0 = r / tan(theta0);
-    omp_set_num_threads(sub_threads);
-
-#if defined(_OPENMP)
-#pragma omp parallel shared(x,y,z,z0,r,sub_threads) default(none)
-#endif
-    {
-      compute_uarray_omp(x, y, z, z0, r, sub_threads);
-    }
-    add_uarraytot(r, wj[j], rcutij[j]);
-  }
-
-
 }
 
 /* ----------------------------------------------------------------------
@@ -389,24 +385,6 @@ void SNA::compute_ui_omp(int jnum, int sub_threads)
 
 void SNA::compute_zi()
 {
-  // for j1 = 0,...,twojmax
-  //   for j2 = 0,twojmax
-  //     for j = |j1-j2|,Min(twojmax,j1+j2),2
-  //        for ma = 0,...,j
-  //          for mb = 0,...,jmid
-  //            z(j1,j2,j,ma,mb) = 0
-  //            for ma1 = Max(0,ma+(j1-j2-j)/2),Min(j1,ma+(j1+j2-j)/2)
-  //              sumb1 = 0
-  //              ma2 = ma-ma1+(j1+j2-j)/2;
-  //              for mb1 = Max(0,mb+(j1-j2-j)/2),Min(j1,mb+(j1+j2-j)/2)
-  //                mb2 = mb-mb1+(j1+j2-j)/2;
-  //                sumb1 += cg(j1,mb1,j2,mb2,j) *
-  //                  u(j1,ma1,mb1) * u(j2,ma2,mb2)
-  //              z(j1,j2,j,ma,mb) += sumb1*cg(j1,ma1,j2,ma2,j)
-
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &starttime);
-#endif
 
   // compute_dbidrj() requires full j1/j2/j chunk of z elements
   // use zarray j1/j2 symmetry
@@ -449,84 +427,13 @@ void SNA::compute_zi()
       } // end loop over j
     } // end loop over j1, j2
 
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &endtime);
-  timers[1] += (endtime.tv_sec - starttime.tv_sec + 1.0 *
-                (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
-#endif
-}
-
-void SNA::compute_zi_omp(int sub_threads)
-{
-  // for j1 = 0,...,twojmax
-  //   for j2 = 0,twojmax
-  //     for j = |j1-j2|,Min(twojmax,j1+j2),2
-  //        for ma = 0,...,j
-  //          for mb = 0,...,j
-  //            z(j1,j2,j,ma,mb) = 0
-  //            for ma1 = Max(0,ma+(j1-j2-j)/2),Min(j1,ma+(j1+j2-j)/2)
-  //              sumb1 = 0
-  //              ma2 = ma-ma1+(j1+j2-j)/2;
-  //              for mb1 = Max(0,mb+(j1-j2-j)/2),Min(j1,mb+(j1+j2-j)/2)
-  //                mb2 = mb-mb1+(j1+j2-j)/2;
-  //                sumb1 += cg(j1,mb1,j2,mb2,j) *
-  //                  u(j1,ma1,mb1) * u(j2,ma2,mb2)
-  //              z(j1,j2,j,ma,mb) += sumb1*cg(j1,ma1,j2,ma2,j)
-
-  if(omp_in_parallel())
-    omp_set_num_threads(sub_threads);
-
-  // compute_dbidrj() requires full j1/j2/j chunk of z elements
-  // use zarray j1/j2 symmetry
-
-#if defined(_OPENMP)
-#pragma omp parallel for schedule(auto) default(none)
-#endif
-  for(int j1 = 0; j1 <= twojmax; j1++)
-    for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
-
-    double sumb1_r, sumb1_i;
-    int ma2, mb2;
-
-    for(int ma = 0; ma <= j; ma++)
-      for(int mb = 0; mb <= j; mb++) {
-        zarray_r[j1][j2][j][ma][mb] = 0.0;
-        zarray_i[j1][j2][j][ma][mb] = 0.0;
-
-        for(int ma1 = MAX(0, (2 * ma - j - j2 + j1) / 2);
-            ma1 <= MIN(j1, (2 * ma - j + j2 + j1) / 2); ma1++) {
-          sumb1_r = 0.0;
-          sumb1_i = 0.0;
-
-          ma2 = (2 * ma - j - (2 * ma1 - j1) + j2) / 2;
-
-          for(int mb1 = MAX(0, (2 * mb - j - j2 + j1) / 2);
-              mb1 <= MIN(j1, (2 * mb - j + j2 + j1) / 2); mb1++) {
-
-            mb2 = (2 * mb - j - (2 * mb1 - j1) + j2) / 2;
-            sumb1_r += cgarray[j1][j2][j][mb1][mb2] *
-              (uarraytot_r[j1][ma1][mb1] * uarraytot_r[j2][ma2][mb2] -
-               uarraytot_i[j1][ma1][mb1] * uarraytot_i[j2][ma2][mb2]);
-            sumb1_i += cgarray[j1][j2][j][mb1][mb2] *
-              (uarraytot_r[j1][ma1][mb1] * uarraytot_i[j2][ma2][mb2] +
-               uarraytot_i[j1][ma1][mb1] * uarraytot_r[j2][ma2][mb2]);
-          }
-
-          zarray_r[j1][j2][j][ma][mb] +=
-            sumb1_r * cgarray[j1][j2][j][ma1][ma2];
-          zarray_i[j1][j2][j][ma][mb] +=
-            sumb1_i * cgarray[j1][j2][j][ma1][ma2];
-        }
-      }
-  }
 }
 
 /* ----------------------------------------------------------------------
    compute Yi by summing over products of beta and Zi
 ------------------------------------------------------------------------- */
 
-void SNA::compute_yi(double* beta)
+void SNA::compute_yi(const double* beta)
 {
   int j;
   int idxz_count;
@@ -540,18 +447,18 @@ void SNA::compute_yi(double* beta)
       } // end loop over ma, mb
   } // end loop over j
 
-  for(int JJ = 0; JJ < idxj_max; JJ++) {
-    const int j1 = idxj[JJ].j1;
-    const int j2 = idxj[JJ].j2;
-    const int j3 = idxj[JJ].j;
+  for(int jjb = 0; jjb < idxb_max; jjb++) {
+    const int j1 = idxb[jjb].j1;
+    const int j2 = idxb[jjb].j2;
+    const int j3 = idxb[jjb].j;
 
     j = j3;
     jjjzarray_r = zarray_r[j1][j2][j3];
     jjjzarray_i = zarray_i[j1][j2][j3];
     for(int mb = 0; 2*mb <= j; mb++)
       for(int ma = 0; ma <= j; ma++) {
-        yarray_r[j][ma][mb] += beta[JJ]*jjjzarray_r[ma][mb];
-        yarray_i[j][ma][mb] += beta[JJ]*jjjzarray_i[ma][mb];
+        yarray_r[j][ma][mb] += beta[jjb]*jjjzarray_r[ma][mb];
+        yarray_i[j][ma][mb] += beta[jjb]*jjjzarray_i[ma][mb];
       } // end loop over ma, mb
 
     j = j1;
@@ -560,8 +467,8 @@ void SNA::compute_yi(double* beta)
     double j1fac = (j3+1)/(j+1.0);
     for(int mb = 0; 2*mb <= j; mb++)
       for(int ma = 0; ma <= j; ma++) {
-        yarray_r[j][ma][mb] += beta[JJ]*jjjzarray_r[ma][mb]*j1fac;
-        yarray_i[j][ma][mb] += beta[JJ]*jjjzarray_i[ma][mb]*j1fac;
+        yarray_r[j][ma][mb] += beta[jjb]*jjjzarray_r[ma][mb]*j1fac;
+        yarray_i[j][ma][mb] += beta[jjb]*jjjzarray_i[ma][mb]*j1fac;
       } // end loop over ma, mb
 
     j = j2;
@@ -570,8 +477,8 @@ void SNA::compute_yi(double* beta)
     double j2fac = (j3+1)/(j+1.0);
     for(int mb = 0; 2*mb <= j; mb++)
       for(int ma = 0; ma <= j; ma++) {
-        yarray_r[j][ma][mb] += beta[JJ]*jjjzarray_r[ma][mb]*j2fac;
-        yarray_i[j][ma][mb] += beta[JJ]*jjjzarray_i[ma][mb]*j2fac;
+        yarray_r[j][ma][mb] += beta[jjb]*jjjzarray_r[ma][mb]*j2fac;
+        yarray_i[j][ma][mb] += beta[jjb]*jjjzarray_i[ma][mb]*j2fac;
       } // end loop over ma, mb
 
   } // end loop over jjb
@@ -655,10 +562,6 @@ void SNA::compute_bi()
   //            b(j1,j2,j) +=
   //              2*Conj(u(j,ma,mb))*z(j1,j2,j,ma,mb)
 
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &starttime);
-#endif
-
   for(int j1 = 0; j1 <= twojmax; j1++)
     for(int j2 = 0; j2 <= j1; j2++) {
       for(int j = abs(j1 - j2);
@@ -691,12 +594,6 @@ void SNA::compute_bi()
       }
     }
 
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &endtime);
-  timers[2] += (endtime.tv_sec - starttime.tv_sec + 1.0 *
-                (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
-#endif
-
 }
 
 /* ----------------------------------------------------------------------
@@ -760,164 +657,8 @@ void SNA::compute_duidrj(double* rij, double wj, double rcut)
   z0 = r * cs / sn;
   dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
 
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &starttime);
-#endif
-
   compute_duarray(x, y, z, z0, r, dz0dr, wj, rcut);
 
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &endtime);
-  timers[3] += (endtime.tv_sec - starttime.tv_sec + 1.0 *
-                (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
-#endif
-
-}
-
-/* ----------------------------------------------------------------------
-   calculate derivative of Bi w.r.t. atom j
-   variant using indexlist for j1,j2,j
-   variant not using symmetry relation
-------------------------------------------------------------------------- */
-
-void SNA::compute_dbidrj_nonsymm()
-{
-  // for j1 = 0,...,twojmax
-  //   for j2 = 0,twojmax
-  //     for j = |j1-j2|,Min(twojmax,j1+j2),2
-  //        dbdr(j1,j2,j) = 0
-  //        for ma = 0,...,j
-  //          for mb = 0,...,j
-  //            dzdr = 0
-  //            for ma1 = Max(0,ma+(j1-j2-j)/2),Min(j1,ma+(j1+j2-j)/2)
-  //              sumb1 = 0
-  //              ma2 = ma-ma1+(j1+j2-j)/2;
-  //              for mb1 = Max(0,mb+(j1-j2-j)/2),Min(j1,mb+(j1+j2-j)/2)
-  //                mb2 = mb-mb1+(j1+j2-j)/2;
-  //                sumb1 += cg(j1,mb1,j2,mb2,j) *
-  //                  (dudr(j1,ma1,mb1) * u(j2,ma2,mb2) +
-  //                  u(j1,ma1,mb1) * dudr(j2,ma2,mb2))
-  //              dzdr += sumb1*cg(j1,ma1,j2,ma2,j)
-  //            dbdr(j1,j2,j) +=
-  //              Conj(dudr(j,ma,mb))*z(j1,j2,j,ma,mb) +
-  //              Conj(u(j,ma,mb))*dzdr
-
-  double* dbdr;
-  double* dudr_r, *dudr_i;
-  double sumb1_r[3], sumb1_i[3], dzdr_r[3], dzdr_i[3];
-  int ma2;
-
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &starttime);
-#endif
-
-  for(int JJ = 0; JJ < idxj_max; JJ++) {
-    const int j1 = idxj[JJ].j1;
-    const int j2 = idxj[JJ].j2;
-    const int j = idxj[JJ].j;
-
-    dbdr = dbarray[j1][j2][j];
-    dbdr[0] = 0.0;
-    dbdr[1] = 0.0;
-    dbdr[2] = 0.0;
-
-    double** *j1duarray_r = duarray_r[j1];
-    double** *j2duarray_r = duarray_r[j2];
-    double** *j1duarray_i = duarray_i[j1];
-    double** *j2duarray_i = duarray_i[j2];
-    double** j1uarraytot_r = uarraytot_r[j1];
-    double** j2uarraytot_r = uarraytot_r[j2];
-    double** j1uarraytot_i = uarraytot_i[j1];
-    double** j2uarraytot_i = uarraytot_i[j2];
-    double** j1j2jcgarray = cgarray[j1][j2][j];
-
-    for(int ma = 0; ma <= j; ma++)
-      for(int mb = 0; mb <= j; mb++) {
-        dzdr_r[0] = 0.0;
-        dzdr_r[1] = 0.0;
-        dzdr_r[2] = 0.0;
-        dzdr_i[0] = 0.0;
-        dzdr_i[1] = 0.0;
-        dzdr_i[2] = 0.0;
-
-        const int max_mb1 = MIN(j1, (2 * mb - j + j2 + j1) / 2) + 1;
-        const int max_ma1 = MIN(j1, (2 * ma - j + j2 + j1) / 2) + 1;
-
-        for(int ma1 = MAX(0, (2 * ma - j - j2 + j1) / 2);
-            ma1 < max_ma1; ma1++) {
-
-          ma2 = (2 * ma - j - (2 * ma1 - j1) + j2) / 2;
-          sumb1_r[0] = 0.0;
-          sumb1_r[1] = 0.0;
-          sumb1_r[2] = 0.0;
-          sumb1_i[0] = 0.0;
-          sumb1_i[1] = 0.0;
-          sumb1_i[2] = 0.0;
-
-          //inside loop 54 operations (mul and add)
-          for(int mb1 = MAX(0, (2 * mb - j - j2 + j1) / 2),
-              mb2 = mb + (j1 + j2 - j) / 2 - mb1;
-              mb1 < max_mb1; mb1++, mb2--) {
-
-            double* dudr1_r, *dudr1_i, *dudr2_r, *dudr2_i;
-
-            dudr1_r = j1duarray_r[ma1][mb1];
-            dudr2_r = j2duarray_r[ma2][mb2];
-            dudr1_i = j1duarray_i[ma1][mb1];
-            dudr2_i = j2duarray_i[ma2][mb2];
-
-            const double cga_mb1mb2 = j1j2jcgarray[mb1][mb2];
-            const double uat_r_ma2mb2 = cga_mb1mb2 * j2uarraytot_r[ma2][mb2];
-            const double uat_r_ma1mb1 = cga_mb1mb2 * j1uarraytot_r[ma1][mb1];
-            const double uat_i_ma2mb2 = cga_mb1mb2 * j2uarraytot_i[ma2][mb2];
-            const double uat_i_ma1mb1 = cga_mb1mb2 * j1uarraytot_i[ma1][mb1];
-
-            for(int k = 0; k < 3; k++) {
-              sumb1_r[k] += dudr1_r[k] * uat_r_ma2mb2;
-              sumb1_r[k] -= dudr1_i[k] * uat_i_ma2mb2;
-              sumb1_i[k] += dudr1_r[k] * uat_i_ma2mb2;
-              sumb1_i[k] += dudr1_i[k] * uat_r_ma2mb2;
-
-              sumb1_r[k] += dudr2_r[k] * uat_r_ma1mb1;
-              sumb1_r[k] -= dudr2_i[k] * uat_i_ma1mb1;
-              sumb1_i[k] += dudr2_r[k] * uat_i_ma1mb1;
-              sumb1_i[k] += dudr2_i[k] * uat_r_ma1mb1;
-            }
-          } // end loop over mb1,mb2
-
-          // dzdr += sumb1*cg(j1,ma1,j2,ma2,j)
-
-          dzdr_r[0] += sumb1_r[0] * j1j2jcgarray[ma1][ma2];
-          dzdr_r[1] += sumb1_r[1] * j1j2jcgarray[ma1][ma2];
-          dzdr_r[2] += sumb1_r[2] * j1j2jcgarray[ma1][ma2];
-          dzdr_i[0] += sumb1_i[0] * j1j2jcgarray[ma1][ma2];
-          dzdr_i[1] += sumb1_i[1] * j1j2jcgarray[ma1][ma2];
-          dzdr_i[2] += sumb1_i[2] * j1j2jcgarray[ma1][ma2];
-        } // end loop over ma1,ma2
-
-        // dbdr(j1,j2,j) +=
-        //   Conj(dudr(j,ma,mb))*z(j1,j2,j,ma,mb) +
-        //   Conj(u(j,ma,mb))*dzdr
-
-        dudr_r = duarray_r[j][ma][mb];
-        dudr_i = duarray_i[j][ma][mb];
-
-        for(int k = 0; k < 3; k++)
-          dbdr[k] +=
-            (dudr_r[k] * zarray_r[j1][j2][j][ma][mb] +
-             dudr_i[k] * zarray_i[j1][j2][j][ma][mb]) +
-            (uarraytot_r[j][ma][mb] * dzdr_r[k] +
-             uarraytot_i[j][ma][mb] * dzdr_i[k]);
-      } //end loop over ma mb
-
-  } //end loop over j1 j2 j
-
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &endtime);
-  timers[4] += (endtime.tv_sec - starttime.tv_sec + 1.0 *
-                (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
-#endif
-
 }
 
 /* ----------------------------------------------------------------------
@@ -958,14 +699,10 @@ void SNA::compute_dbidrj()
   double jjjmambzarray_r;
   double jjjmambzarray_i;
 
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &starttime);
-#endif
-
-  for(int JJ = 0; JJ < idxj_max; JJ++) {
-    const int j1 = idxj[JJ].j1;
-    const int j2 = idxj[JJ].j2;
-    const int j = idxj[JJ].j;
+  for(int jjb = 0; jjb < idxb_max; jjb++) {
+    const int j1 = idxb[jjb].j1;
+    const int j2 = idxb[jjb].j2;
+    const int j = idxb[jjb].j;
 
     dbdr = dbarray[j1][j2][j];
     dbdr[0] = 0.0;
@@ -1149,12 +886,6 @@ void SNA::compute_dbidrj()
 
   } //end loop over j1 j2 j
 
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &endtime);
-  timers[4] += (endtime.tv_sec - starttime.tv_sec + 1.0 *
-                (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
-#endif
-
 }
 
 /* ----------------------------------------------------------------------
@@ -1251,27 +982,6 @@ void SNA::add_uarraytot(double r, double wj, double rcut)
       }
 }
 
-void SNA::add_uarraytot_omp(double r, double wj, double rcut)
-{
-  double sfac;
-
-  sfac = compute_sfac(r, rcut);
-
-  sfac *= wj;
-
-#if defined(_OPENMP)
-#pragma omp for
-#endif
-  for (int j = 0; j <= twojmax; j++)
-    for (int ma = 0; ma <= j; ma++)
-      for (int mb = 0; mb <= j; mb++) {
-        uarraytot_r[j][ma][mb] +=
-          sfac * uarray_r[j][ma][mb];
-        uarraytot_i[j][ma][mb] +=
-          sfac * uarray_i[j][ma][mb];
-      }
-}
-
 /* ----------------------------------------------------------------------
    compute Wigner U-functions for one neighbor
 ------------------------------------------------------------------------- */
@@ -1348,88 +1058,6 @@ void SNA::compute_uarray(double x, double y, double z,
   }
 }
 
-void SNA::compute_uarray_omp(double x, double y, double z,
-                             double z0, double r, int /*sub_threads*/)
-{
-  double r0inv;
-  double a_r, b_r, a_i, b_i;
-  double rootpq;
-
-  // compute Cayley-Klein parameters for unit quaternion
-
-  r0inv = 1.0 / sqrt(r * r + z0 * z0);
-  a_r = r0inv * z0;
-  a_i = -r0inv * z;
-  b_r = r0inv * y;
-  b_i = -r0inv * x;
-
-  // VMK Section 4.8.2
-
-  uarray_r[0][0][0] = 1.0;
-  uarray_i[0][0][0] = 0.0;
-
-  for (int j = 1; j <= twojmax; j++) {
-#if defined(_OPENMP)
-#pragma omp for
-#endif
-    for (int mb = 0; mb < j; mb++) {
-      uarray_r[j][0][mb] = 0.0;
-      uarray_i[j][0][mb] = 0.0;
-
-      for (int ma = 0; ma < j; ma++) {
-        rootpq = rootpqarray[j - ma][j - mb];
-        uarray_r[j][ma][mb] +=
-          rootpq *
-          (a_r * uarray_r[j - 1][ma][mb] +
-           a_i * uarray_i[j - 1][ma][mb]);
-        uarray_i[j][ma][mb] +=
-          rootpq *
-          (a_r * uarray_i[j - 1][ma][mb] -
-           a_i * uarray_r[j - 1][ma][mb]);
-
-        rootpq = rootpqarray[ma + 1][j - mb];
-        uarray_r[j][ma + 1][mb] =
-          -rootpq *
-          (b_r * uarray_r[j - 1][ma][mb] +
-           b_i * uarray_i[j - 1][ma][mb]);
-        uarray_i[j][ma + 1][mb] =
-          -rootpq *
-          (b_r * uarray_i[j - 1][ma][mb] -
-           b_i * uarray_r[j - 1][ma][mb]);
-      }
-    }
-
-    int mb = j;
-    uarray_r[j][0][mb] = 0.0;
-    uarray_i[j][0][mb] = 0.0;
-
-#if defined(_OPENMP)
-#pragma omp for
-#endif
-    for (int ma = 0; ma < j; ma++) {
-      rootpq = rootpqarray[j - ma][mb];
-      uarray_r[j][ma][mb] +=
-        rootpq *
-        (b_r * uarray_r[j - 1][ma][mb - 1] -
-         b_i * uarray_i[j - 1][ma][mb - 1]);
-      uarray_i[j][ma][mb] +=
-        rootpq *
-        (b_r * uarray_i[j - 1][ma][mb - 1] +
-         b_i * uarray_r[j - 1][ma][mb - 1]);
-
-      rootpq = rootpqarray[ma + 1][mb];
-      uarray_r[j][ma + 1][mb] =
-        rootpq *
-        (a_r * uarray_r[j - 1][ma][mb - 1] -
-         a_i * uarray_i[j - 1][ma][mb - 1]);
-      uarray_i[j][ma + 1][mb] =
-        rootpq *
-        (a_r * uarray_i[j - 1][ma][mb - 1] +
-         a_i * uarray_r[j - 1][ma][mb - 1]);
-    }
-  }
-}
-
 /* ----------------------------------------------------------------------
    compute derivatives of Wigner U-functions for one neighbor
    see comments in compute_uarray()
@@ -1644,20 +1272,18 @@ void SNA::create_twojmax_arrays()
     bzero = NULL;
 
 
-  if(!use_shared_arrays) {
-    memory->create(uarraytot_r, jdim, jdim, jdim,
-                   "sna:uarraytot");
-    memory->create(zarray_r, jdim, jdim, jdim, jdim, jdim,
-                   "sna:zarray");
-    memory->create(uarraytot_i, jdim, jdim, jdim,
-                   "sna:uarraytot");
-    memory->create(zarray_i, jdim, jdim, jdim, jdim, jdim,
-                   "sna:zarray");
-    memory->create(yarray_r, jdim, jdim, jdim,
-                   "sna:yarray");
-    memory->create(yarray_i, jdim, jdim, jdim,
-                   "sna:yarray");
-  }
+  memory->create(uarraytot_r, jdim, jdim, jdim,
+                 "sna:uarraytot");
+  memory->create(zarray_r, jdim, jdim, jdim, jdim, jdim,
+                 "sna:zarray");
+  memory->create(uarraytot_i, jdim, jdim, jdim,
+                 "sna:uarraytot");
+  memory->create(zarray_i, jdim, jdim, jdim, jdim, jdim,
+                 "sna:zarray");
+  memory->create(yarray_r, jdim, jdim, jdim,
+                 "sna:yarray");
+  memory->create(yarray_i, jdim, jdim, jdim,
+                 "sna:yarray");
 
 }
 
@@ -1680,14 +1306,12 @@ void SNA::destroy_twojmax_arrays()
   if (bzero_flag)
     memory->destroy(bzero);
 
-  if(!use_shared_arrays) {
-    memory->destroy(uarraytot_r);
-    memory->destroy(zarray_r);
-    memory->destroy(uarraytot_i);
-    memory->destroy(zarray_i);
-    memory->destroy(yarray_r);
-    memory->destroy(yarray_i);
-  }
+  memory->destroy(uarraytot_r);
+  memory->destroy(zarray_r);
+  memory->destroy(uarraytot_i);
+  memory->destroy(zarray_i);
+  memory->destroy(yarray_r);
+  memory->destroy(yarray_i);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SNAP/sna.h b/src/SNAP/sna.h
index 2c90da1d30..b93b0ac7b0 100644
--- a/src/SNAP/sna.h
+++ b/src/SNAP/sna.h
@@ -24,14 +24,19 @@
 
 namespace LAMMPS_NS {
 
-struct SNA_LOOPINDICES {
+struct SNA_ZINDICES {
+  int j1, j2, j, ma1min, ma2max, mb1min, mb2max, na, nb, jju;
+  double betaj;
+};
+
+struct SNA_BINDICES {
   int j1, j2, j;
 };
 
 class SNA : protected Pointers {
 
 public:
-  SNA(LAMMPS*, double, int, int, int, double, int, int);
+  SNA(LAMMPS*, double, int, int, double, int, int);
 
   SNA(LAMMPS* lmp) : Pointers(lmp) {};
   ~SNA();
@@ -44,10 +49,8 @@ public:
   // functions for bispectrum coefficients
 
   void compute_ui(int);
-  void compute_ui_omp(int, int);
   void compute_zi();
-  void compute_zi_omp(int);
-  void compute_yi(double*);
+  void compute_yi(const double*);
   void compute_bi();
   void copy_bi2bvec();
 
@@ -56,20 +59,10 @@ public:
   void compute_duidrj(double*, double, double);
   void compute_dbidrj();
   void compute_deidrj(double*);
-  void compute_dbidrj_nonsymm();
   void copy_dbi2dbvec();
   double compute_sfac(double, double);
   double compute_dsfac(double, double);
 
-#ifdef TIMING_INFO
-  double* timers;
-  timespec starttime, endtime;
-  int print;
-  int counter;
-#endif
-
-  //per sna class instance for OMP use
-
   double* bvec, ** dbvec;
   double** rij;
   int* inside;
@@ -83,16 +76,17 @@ public:
   double*** uarraytot_r, *** uarraytot_i;
   double***** zarray_r, ***** zarray_i;
   double*** yarray_r, *** yarray_i;
-  double*** uarraytot_r_b, *** uarraytot_i_b;
-  double***** zarray_r_b, ***** zarray_i_b;
   double*** uarray_r, *** uarray_i;
 
 private:
   double rmin0, rfac0;
 
-  //use indexlist instead of loops, constructor generates these
-  SNA_LOOPINDICES* idxj;
-  int idxj_max;
+  // use indexlist instead of loops, constructor generates these
+
+  SNA_ZINDICES* idxz;
+  SNA_BINDICES* idxb;
+  int idxcg_max, idxu_max, idxz_max, idxb_max;
+
   // data for bispectrum coefficients
 
   double***** cgarray;
@@ -104,6 +98,21 @@ private:
   double**** duarray_r, **** duarray_i;
   double**** dbarray;
 
+  double* cglist;  
+  int*** idxcg_block; 
+
+  double* ulisttot_r, * ulisttot_i;
+  double* ulist_r, * ulist_i;
+  int* idxu_block;
+
+  double* zlist_r, * zlist_i;
+  int*** idxz_block;
+
+  int*** idxb_block;
+
+  double** dulist_r, ** dulist_i;
+  double* ylist_r, * ylist_i;
+
   static const int nmaxfactorial = 167;
   static const double nfac_table[];
   double factorial(int);
@@ -118,22 +127,13 @@ private:
   void zero_uarraytot();
   void addself_uarraytot(double);
   void add_uarraytot(double, double, double);
-  void add_uarraytot_omp(double, double, double);
   void compute_uarray(double, double, double,
                       double, double);
-  void compute_uarray_omp(double, double, double,
-                          double, double, int);
   double deltacg(int, int, int);
   int compute_ncoeff();
   void compute_duarray(double, double, double,
                        double, double, double, double, double);
 
-  // if number of atoms are small use per atom arrays
-  // for twojmax arrays, rij, inside, bvec
-  // this will increase the memory footprint considerably,
-  // but allows parallel filling and reuse of these arrays
-  int use_shared_arrays;
-
   // Sets the style for the switching function
   // 0 = none
   // 1 = cosine

From 0b13fbe733e853b1e79d013d5b89b4167cfa2e38 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jun 2019 22:47:44 -0400
Subject: [PATCH 166/760] step version number for stable release

---
 doc/lammps.1       | 2 +-
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/lammps.1 b/doc/lammps.1
index 8517abcdd5..f4a801779a 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,4 +1,4 @@
-.TH LAMMPS "31 May 2019" "2019-05-31"
+.TH LAMMPS "5 June 2019" "2019-06-05"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index 0fb707746c..671c608001 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="31 May 2019 version">
+<META NAME="docnumber" CONTENT="5 June 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-31 May 2019 version :c,h2
+5 June 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index 312c87bd0c..8880c1201c 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "31 May 2019"
+#define LAMMPS_VERSION "5 June 2019"

From 272c5363265dbcb890f02206ed9ab2f06228c566 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jun 2019 22:52:40 -0400
Subject: [PATCH 167/760] use 3 letters for month only

---
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index 671c608001..2fa9623f36 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="5 June 2019 version">
+<META NAME="docnumber" CONTENT="5 Jun 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-5 June 2019 version :c,h2
+5 Jun 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index 8880c1201c..06ee8ab8f4 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "5 June 2019"
+#define LAMMPS_VERSION "5 Jun 2019"

From 708052dc810a245c72d7c7312c12bfe712faa6fa Mon Sep 17 00:00:00 2001
From: Kamesh AK <a.k.kamesh001@gmail.com>
Date: Tue, 4 Jun 2019 14:22:43 -0700
Subject: [PATCH 168/760] reaxc/qeq optimization - using kokkos hierarchical
 parallelism

---
 src/KOKKOS/fix_qeq_reax_kokkos.cpp | 248 +++++++++++++++++++++++------
 src/KOKKOS/fix_qeq_reax_kokkos.h   |  49 ++++--
 2 files changed, 236 insertions(+), 61 deletions(-)

diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index 9969ab7257..fb61898f6d 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -129,6 +129,9 @@ void FixQEqReaxKokkos<DeviceType>::init()
 
   init_shielding_k();
   init_hist();
+
+  k_mfill_offset = DAT::tdual_int_scalar("reax:k_mfill_offset");
+  d_mfill_offset = k_mfill_offset.view<DeviceType>(); 
 }
 
 /* ---------------------------------------------------------------------- */
@@ -222,8 +225,31 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
     allocate_matrix();
 
   // compute_H
-  FixQEqReaxKokkosComputeHFunctor<DeviceType> computeH_functor(this);
-  Kokkos::parallel_scan(inum,computeH_functor);
+  k_mfill_offset.h_view() = 0;
+  k_mfill_offset.modify<LMPHostType>();
+  k_mfill_offset.sync<DeviceType>();
+
+  int vector_length = 32;
+  int atoms_per_team = 4;
+  int num_teams = inum/atoms_per_team + (inum%atoms_per_team?1:0);
+
+  Kokkos::TeamPolicy <DeviceType> policy(num_teams, atoms_per_team, vector_length);
+  if (neighflag == FULL){
+      FixQEqReaxKokkosComputeHFunctor<DeviceType, FULL> computeH_functor(this,
+									 atoms_per_team,
+									 vector_length);
+      Kokkos::parallel_for( policy,  computeH_functor );
+  }else if (neighflag == HALF){
+      FixQEqReaxKokkosComputeHFunctor<DeviceType, HALF> computeH_functor(this,
+									 atoms_per_team,
+									 vector_length);
+      Kokkos::parallel_for( policy,  computeH_functor );
+  }else {
+      FixQEqReaxKokkosComputeHFunctor<DeviceType, HALFTHREAD> computeH_functor(this,
+									       atoms_per_team,
+									       vector_length);
+      Kokkos::parallel_for( policy,  computeH_functor );
+  }
 
   // init_matvec
   k_s_hist.template sync<DeviceType>();
@@ -372,63 +398,185 @@ void FixQEqReaxKokkos<DeviceType>::zero_item(int ii) const
 
 /* ---------------------------------------------------------------------- */
 
+// Calculate Qeq matrix H where H is a sparse matrix and H[i][j] represents the electrostatic interaction coefficients on atom-i with atom-j
+// d_val     - contains the non-zero entries of sparse matrix H
+// d_numnbrs - d_numnbrs[i] contains the # of non-zero entries in the i-th row of H (which also represents the # of neighbor atoms with electrostatic interaction coefficients with atom-i)
+// d_firstnbr- d_firstnbr[i] contains the beginning index from where the H matrix entries corresponding to row-i is stored in d_val
+// d_jlist   - contains the column index corresponding to each entry in d_val
 template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void FixQEqReaxKokkos<DeviceType>::compute_h_item(int ii, int &m_fill, const bool &final) const
-{
-  const int i = d_ilist[ii];
-  int j,jj,jtype;
+template<int NEIGHFLAG>
+void
+FixQEqReaxKokkos<DeviceType>::compute_h_team(const typename Kokkos::TeamPolicy <DeviceType> ::member_type &team,
+					     int atoms_per_team,
+					     int vector_length) const{
 
-  if (mask[i] & groupbit) {
+    // scratch space setup
+    Kokkos::View< int*,      Kokkos::ScratchMemorySpace<DeviceType>, Kokkos::MemoryTraits<Kokkos::Unmanaged> > s_ilist(team.team_shmem(), atoms_per_team);
+    Kokkos::View< int*,      Kokkos::ScratchMemorySpace<DeviceType>, Kokkos::MemoryTraits<Kokkos::Unmanaged> > s_numnbrs(team.team_shmem(), atoms_per_team);
+    Kokkos::View< int*,      Kokkos::ScratchMemorySpace<DeviceType>, Kokkos::MemoryTraits<Kokkos::Unmanaged> > s_firstnbr(team.team_shmem(), atoms_per_team);
 
-    const X_FLOAT xtmp = x(i,0);
-    const X_FLOAT ytmp = x(i,1);
-    const X_FLOAT ztmp = x(i,2);
-    const int itype = type(i);
-    const tagint itag = tag(i);
-    const int jnum = d_numneigh[i];
-    if (final)
-      d_firstnbr[i] = m_fill;
+    Kokkos::View< int**,     Kokkos::ScratchMemorySpace<DeviceType>, Kokkos::MemoryTraits<Kokkos::Unmanaged> > s_jtype(team.team_shmem(), atoms_per_team, vector_length);
+    Kokkos::View< int**,     Kokkos::ScratchMemorySpace<DeviceType>, Kokkos::MemoryTraits<Kokkos::Unmanaged> > s_jlist(team.team_shmem(), atoms_per_team, vector_length);
+    Kokkos::View< F_FLOAT**, Kokkos::ScratchMemorySpace<DeviceType>, Kokkos::MemoryTraits<Kokkos::Unmanaged> > s_r(team.team_shmem(), atoms_per_team, vector_length);
 
-    for (jj = 0; jj < jnum; jj++) {
-      j = d_neighbors(i,jj);
-      j &= NEIGHMASK;
-      jtype = type(j);
+    // team of threads work on atoms with index in [firstatom, lastatom)
+    int firstatom = team.league_rank() * atoms_per_team;
+    int lastatom  = ( firstatom + atoms_per_team < inum ) ? ( firstatom + atoms_per_team ) : inum;
 
-      const X_FLOAT delx = x(j,0) - xtmp;
-      const X_FLOAT dely = x(j,1) - ytmp;
-      const X_FLOAT delz = x(j,2) - ztmp;
+    // kokkos-thread-0 is used to load info from global memory into scratch space
+    if(team.team_rank() == 0){
 
-      if (neighflag != FULL) {
-        // skip half of the interactions
-        const tagint jtag = tag(j);
-        if (j >= nlocal) {
-          if (itag > jtag) {
-            if ((itag+jtag) % 2 == 0) continue;
-          } else if (itag < jtag) {
-            if ((itag+jtag) % 2 == 1) continue;
-          } else {
-            if (x(j,2) < ztmp) continue;
-            if (x(j,2) == ztmp && x(j,1)  < ytmp) continue;
-            if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) continue;
-          }
-        }
-      }
+	// copy atom indices from d_ilist[firstatom:lastatom] to scratch space s_ilist[0:atoms_per_team]
+	// copy # of neighbor atoms for all the atoms with indices in d_ilist[firstatom:lastatom] from d_numneigh to scratch space s_numneigh[0:atoms_per_team]
+	// calculate total number of neighbor atoms for all atoms assigned to the current team of threads (Note - Total # of neighbor atoms here provides the
+	// upper bound space requirement to store the H matrix values corresponding to the atoms with indices in d_ilist[firstatom:lastatom])
 
-      const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
-      if (rsq > cutsq) continue;
+	Kokkos::parallel_scan( Kokkos::ThreadVectorRange(team, atoms_per_team), [&](const int &idx, int &totalnbrs, bool final) {
+		int ii = firstatom + idx;
 
-      if (final) {
-        const F_FLOAT r = sqrt(rsq);
-        d_jlist(m_fill) = j;
-        const F_FLOAT shldij = d_shield(itype,jtype);
-        d_val(m_fill) = calculate_H_k(r,shldij);
-      }
-      m_fill++;
+		if(ii < inum){
+		    const int i = d_ilist[ii];
+		    int jnum    = d_numneigh[i];
+
+		    if(final){
+			s_ilist[idx]    = i;
+			s_numnbrs[idx]  = jnum;
+			s_firstnbr[idx] = totalnbrs;
+		    }
+		    totalnbrs      += jnum;
+		}else{
+		    s_numnbrs[idx]  = 0;
+		}
+	    });
     }
-    if (final)
-      d_numnbrs[i] = m_fill - d_firstnbr[i];
-  }
+
+
+    // barrier ensures that the data moved to scratch space is visible to all the threads of the corresponding team
+    team.team_barrier();
+
+    // calculate the global memory offset from where the H matrix values to be calculated by the current team will be stored in d_val
+    int team_firstnbr_idx = 0;
+    Kokkos::single (Kokkos::PerTeam (team), [=] (int &val) {
+	    int totalnbrs = s_firstnbr[lastatom - firstatom - 1] + s_numnbrs[lastatom - firstatom - 1];
+	    val = Kokkos::atomic_fetch_add(&d_mfill_offset(), totalnbrs);
+	}, team_firstnbr_idx);
+
+
+    // map the H matrix computation of each atom to kokkos-thread (one atom per kokkos-thread)
+    // neighbor computation for each atom is assigned to vector lanes of the corresponding thread
+    Kokkos::parallel_for( Kokkos::TeamThreadRange(team, atoms_per_team), [&] (const int &idx) {
+	    int ii = firstatom + idx;
+
+	    if(ii < inum){
+		const int i = s_ilist[idx];
+
+		if (mask[i] & groupbit) {
+		    const X_FLOAT xtmp = x(i,0);
+		    const X_FLOAT ytmp = x(i,1);
+		    const X_FLOAT ztmp = x(i,2);
+		    const int itype    = type(i);
+		    const tagint itag  = tag(i);
+		    const int jnum     = s_numnbrs[idx];
+
+		    // calculate the write-offset for atom-i's first neighbor
+		    int atomi_firstnbr_idx = team_firstnbr_idx + s_firstnbr[idx];
+		    Kokkos::single (Kokkos::PerThread (team), [&] () {
+			    d_firstnbr[i] = atomi_firstnbr_idx;
+			});
+
+
+		    // current # of neighbor atoms with non-zero electrostatic interaction coefficients with atom-i
+		    // which represents the # of non-zero elements in row-i of H matrix
+		    int atomi_nbrs_inH = 0;
+
+		    // calculate H matrix values corresponding to atom-i where neighbors are processed in batches and the batch size is vector_length
+		    for(int jj_start = 0; jj_start < jnum; jj_start += vector_length){
+
+			int atomi_nbr_writeIdx = atomi_firstnbr_idx + atomi_nbrs_inH;
+
+			// count the # of neighbor atoms with non-zero electrostatic interaction coefficients with atom-i in the current batch
+			int atomi_nbrs_curbatch = 0;
+
+			// compute rsq, jtype, j and store in scratch space which is reused later
+			Kokkos::parallel_reduce( Kokkos::ThreadVectorRange(team, vector_length), [&](const int &idx, int &m_fill) {
+				const int jj = jj_start + idx;
+
+				// initialize: -1 represents no interaction with atom-j where j = d_neighbors(i,jj)
+				s_jlist(team.team_rank(), idx) = -1;
+
+				if(jj < jnum){
+				    int j = d_neighbors(i,jj);
+				    j &= NEIGHMASK;
+				    const int jtype = type(j);
+
+				    const X_FLOAT delx = x(j,0) - xtmp;
+				    const X_FLOAT dely = x(j,1) - ytmp;
+				    const X_FLOAT delz = x(j,2) - ztmp;
+
+				    // valid nbr interaction
+				    bool valid = true;
+				    if (NEIGHFLAG != FULL) {
+					// skip half of the interactions
+					const tagint jtag = tag(j);
+					if (j >= nlocal) {
+					    if (itag > jtag) {
+						if ((itag+jtag) % 2 == 0)
+						    valid = false;
+					    } else if (itag < jtag) {
+						if ((itag+jtag) % 2 == 1)
+						    valid = false;
+					    } else {
+						if (x(j,2) < ztmp)
+						    valid = false;
+						if (x(j,2) == ztmp && x(j,1)  < ytmp)
+						    valid = false;
+						if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp)
+						    valid = false;
+					    }
+					}
+				    }
+
+				    const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+				    if (rsq > cutsq)
+					valid = false;
+
+				    if(valid){
+					s_jlist(team.team_rank(), idx) = j;
+					s_jtype(team.team_rank(), idx) = jtype;
+					s_r(team.team_rank(), idx)     = sqrt(rsq);
+					m_fill++;
+				    }
+				}
+			    }, atomi_nbrs_curbatch);
+
+			// write non-zero entries of H to global memory
+			Kokkos::parallel_scan( Kokkos::ThreadVectorRange(team, vector_length), [&](const int &idx, int &m_fill, bool final) {
+				int j  = s_jlist(team.team_rank(), idx);
+				if(final){
+				    if(j != -1){
+					const int jtype      = s_jtype(team.team_rank(), idx);
+					const F_FLOAT r      = s_r(team.team_rank(), idx);
+					const F_FLOAT shldij = d_shield(itype,jtype);
+
+					d_jlist[atomi_nbr_writeIdx + m_fill] = j;
+					d_val[atomi_nbr_writeIdx + m_fill]   = calculate_H_k(r, shldij);
+				    }
+				}
+
+				if(j !=-1){
+				    m_fill++;
+				}
+			    });
+			atomi_nbrs_inH += atomi_nbrs_curbatch;
+		    }
+
+		    Kokkos::single (Kokkos::PerThread (team), [&] () {
+			    d_numnbrs[i] = atomi_nbrs_inH;
+			});
+		}
+	    }
+	});
+
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.h b/src/KOKKOS/fix_qeq_reax_kokkos.h
index 23bb4f32ee..10b007bb4f 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.h
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.h
@@ -34,6 +34,9 @@ struct TagSparseMatvec2 {};
 struct TagSparseMatvec3 {};
 struct TagZeroQGhosts{};
 
+template<int NEIGHFLAG>
+struct TagComputeHItem{};
+
 template<class DeviceType>
 class FixQEqReaxKokkos : public FixQEqReax {
  public:
@@ -53,8 +56,9 @@ class FixQEqReaxKokkos : public FixQEqReax {
   KOKKOS_INLINE_FUNCTION
   void zero_item(int) const;
 
+  template<int NEIGHFLAG>
   KOKKOS_INLINE_FUNCTION
-  void compute_h_item(int, int &, const bool &) const;
+  void compute_h_team(const typename Kokkos::TeamPolicy <DeviceType> ::member_type &team, int, int) const;
 
   KOKKOS_INLINE_FUNCTION
   void matvec_item(int) const;
@@ -80,6 +84,10 @@ class FixQEqReaxKokkos : public FixQEqReax {
   KOKKOS_INLINE_FUNCTION
   void sparse33_item(int) const;
 
+  template<int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagComputeHItem<NEIGHFLAG>, const typename Kokkos::TeamPolicy <DeviceType, TagComputeHItem<NEIGHFLAG> > ::member_type &team) const;
+
   typedef typename Kokkos::TeamPolicy <DeviceType, TagSparseMatvec1> ::member_type membertype1;
   KOKKOS_INLINE_FUNCTION
   void operator() (TagSparseMatvec1, const membertype1 &team) const;
@@ -150,6 +158,9 @@ class FixQEqReaxKokkos : public FixQEqReax {
   int allocated_flag;
   int need_dup;
 
+  DAT::tdual_int_scalar k_mfill_offset;
+  typename AT::t_int_scalar d_mfill_offset;
+
   typedef Kokkos::DualView<int***,DeviceType> tdual_int_1d;
   Kokkos::DualView<params_qeq*,Kokkos::LayoutRight,DeviceType> k_params;
   typename Kokkos::DualView<params_qeq*, Kokkos::LayoutRight,DeviceType>::t_dev_const params;
@@ -247,17 +258,33 @@ struct FixQEqReaxKokkosMatVecFunctor  {
   }
 };
 
-template <class DeviceType>
+template <class DeviceType, int NEIGHFLAG>
 struct FixQEqReaxKokkosComputeHFunctor  {
-  typedef DeviceType  device_type ;
-  FixQEqReaxKokkos<DeviceType> c;
-  FixQEqReaxKokkosComputeHFunctor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
-    c.cleanup_copy();
-  };
-  KOKKOS_INLINE_FUNCTION
-  void operator()(const int ii, int &m_fill, const bool &final) const {
-    c.compute_h_item(ii,m_fill,final);
-  }
+    int atoms_per_team, vector_length;
+    typedef Kokkos::ScratchMemorySpace<DeviceType> scratch_space;
+    FixQEqReaxKokkos<DeviceType> c;
+
+    FixQEqReaxKokkosComputeHFunctor(FixQEqReaxKokkos<DeviceType>* c_ptr,
+				    int _atoms_per_team,
+				    int _vector_length):
+	c(*c_ptr), atoms_per_team(_atoms_per_team), vector_length(_vector_length) {
+	c.cleanup_copy();
+    };
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()(const typename Kokkos::TeamPolicy <DeviceType> ::member_type &team) const {
+	c.template compute_h_team<NEIGHFLAG> (team, atoms_per_team, vector_length);
+    }
+
+    size_t team_shmem_size( int team_size ) const {
+	size_t shmem_size = Kokkos::View<int*, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(atoms_per_team) + // s_ilist
+	    Kokkos::View<int*, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(atoms_per_team) + // s_numnbrs
+	    Kokkos::View<int*, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(atoms_per_team) +  // s_firstnbr
+	    Kokkos::View<int**, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(atoms_per_team, vector_length) + //s_jtype
+	    Kokkos::View<int**, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(atoms_per_team, vector_length) + //s_j
+	    Kokkos::View<F_FLOAT**, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(atoms_per_team, vector_length) ; //s_r
+	return shmem_size;
+    }
 };
 
 template <class DeviceType>

From 92f078cfffffc15734e86b519fb46ba7aa2dba22 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 4 Jun 2019 22:29:25 -0400
Subject: [PATCH 169/760] nicer typesetting of "none, zero, hybrid" potential
 styles in commands lists

---
 doc/src/Commands_bond.txt | 32 ++++++++++++++++++++++++--------
 doc/src/Commands_pair.txt |  7 +++++--
 2 files changed, 29 insertions(+), 10 deletions(-)

diff --git a/doc/src/Commands_bond.txt b/doc/src/Commands_bond.txt
index 3d889ac08e..40c2d0283a 100644
--- a/doc/src/Commands_bond.txt
+++ b/doc/src/Commands_bond.txt
@@ -28,8 +28,12 @@ OPT.
 
 "none"_bond_none.html,
 "zero"_bond_zero.html,
-"hybrid"_bond_hybrid.html :tb(c=3,ea=c)
-
+"hybrid"_bond_hybrid.html,
+,
+,
+,
+,
+,
 "class2 (ko)"_bond_class2.html,
 "fene (iko)"_bond_fene.html,
 "fene/expand (o)"_bond_fene_expand.html,
@@ -56,8 +60,12 @@ OPT.
 
 "none"_angle_none.html,
 "zero"_angle_zero.html,
-"hybrid"_angle_hybrid.html :tb(c=3,ea=c)
-
+"hybrid"_angle_hybrid.html,
+,
+,
+,
+,
+,
 "charmm (iko)"_angle_charmm.html,
 "class2 (ko)"_angle_class2.html,
 "class2/p6"_angle_class2.html,
@@ -89,8 +97,12 @@ OPT.
 
 "none"_dihedral_none.html,
 "zero"_dihedral_zero.html,
-"hybrid"_dihedral_hybrid.html :tb(c=3,ea=c)
-
+"hybrid"_dihedral_hybrid.html,
+,
+,
+,
+,
+,
 "charmm (iko)"_dihedral_charmm.html,
 "charmmfsw"_dihedral_charmm.html,
 "class2 (ko)"_dihedral_class2.html,
@@ -117,8 +129,12 @@ OPT.
 
 "none"_improper_none.html,
 "zero"_improper_zero.html,
-"hybrid"_improper_hybrid.html :tb(c=3,ea=c)
-
+"hybrid"_improper_hybrid.html,
+,
+,
+,
+,
+,
 "class2 (ko)"_improper_class2.html,
 "cossq (o)"_improper_cossq.html,
 "cvff (io)"_improper_cvff.html,
diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt
index e9925b0e0b..fea085b4ed 100644
--- a/doc/src/Commands_pair.txt
+++ b/doc/src/Commands_pair.txt
@@ -27,8 +27,11 @@ OPT.
 "none"_pair_none.html,
 "zero"_pair_zero.html,
 "hybrid (k)"_pair_hybrid.html,
-"hybrid/overlay (k)"_pair_hybrid.html :tb(c=4,ea=c)
-
+"hybrid/overlay (k)"_pair_hybrid.html,
+,
+,
+,
+,
 "adp (o)"_pair_adp.html,
 "agni (o)"_pair_agni.html,
 "airebo (io)"_pair_airebo.html,

From 8e43a459255acd619da4ef92d5a40a0db5c92f61 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 5 Jun 2019 01:10:44 -0400
Subject: [PATCH 170/760] Detect and error out on invalid kspace mesh settings.
 make coulomb and dispersion settings consistent

---
 doc/src/Errors_messages.txt | 12 ++++++++++++
 src/kspace.cpp              | 12 ++++++++++--
 src/kspace.h                | 12 ++++++++++++
 3 files changed, 34 insertions(+), 2 deletions(-)

diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index 34a458232b..7249bfddfd 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -7097,6 +7097,18 @@ Self-explanatory. :dd
 
 One or more GPUs must be used when Kokkos is compiled for CUDA. :dd
 
+{Kspace_modify mesh parameter must be all zero or all positive} :dt
+
+Valid kspace mesh parameters are >0. The code will try to auto-detect
+suitable values when all three mesh sizes are set to zero (the default). :dd
+
+{Kspace_modify mesh/disp parameter must be all zero or all positive} :dt
+
+Valid kspace mesh/disp parameters are >0. The code will try to auto-detect
+suitable values when all three mesh sizes are set to zero [and]
+the required accuracy via {force/disp/real} as well as
+{force/disp/kspace} is set. :dd
+
 {Kspace style does not support compute group/group} :dt
 
 Self-explanatory. :dd
diff --git a/src/kspace.cpp b/src/kspace.cpp
index 0144ea59a3..64a769fa51 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -443,7 +443,11 @@ void KSpace::modify_params(int narg, char **arg)
       nx_pppm = nx_msm_max = force->inumeric(FLERR,arg[iarg+1]);
       ny_pppm = ny_msm_max = force->inumeric(FLERR,arg[iarg+2]);
       nz_pppm = nz_msm_max = force->inumeric(FLERR,arg[iarg+3]);
-      if (nx_pppm == 0 && ny_pppm == 0 && nz_pppm == 0) gridflag = 0;
+      if (nx_pppm == 0 && ny_pppm == 0 && nz_pppm == 0)
+        gridflag = 0;
+      else if (nx_pppm <= 0 || ny_pppm <= 0 || nz_pppm <= 0)
+        error->all(FLERR,"Kspace_modify mesh parameters must be all "
+                   "zero or all positive");
       else gridflag = 1;
       iarg += 4;
     } else if (strcmp(arg[iarg],"mesh/disp") == 0) {
@@ -451,7 +455,11 @@ void KSpace::modify_params(int narg, char **arg)
       nx_pppm_6 = force->inumeric(FLERR,arg[iarg+1]);
       ny_pppm_6 = force->inumeric(FLERR,arg[iarg+2]);
       nz_pppm_6 = force->inumeric(FLERR,arg[iarg+3]);
-      if (nx_pppm_6 == 0 || ny_pppm_6 == 0 || nz_pppm_6 == 0) gridflag_6 = 0;
+      if (nx_pppm_6 == 0 && ny_pppm_6 == 0 && nz_pppm_6 == 0)
+        gridflag_6 = 0;
+      else if (nx_pppm_6 <= 0 || ny_pppm_6 <= 0 || nz_pppm_6 == 0)
+        error->all(FLERR,"Kspace_modify mesh/disp parameters must be all "
+                   "zero or all positive");
       else gridflag_6 = 1;
       iarg += 4;
     } else if (strcmp(arg[iarg],"order") == 0) {
diff --git a/src/kspace.h b/src/kspace.h
index 2345cebf24..4fd260e186 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -251,6 +251,18 @@ E: Bad kspace_modify slab parameter
 
 Kspace_modify value for the slab/volume keyword must be >= 2.0.
 
+E: Kspace_modify mesh parameter must be all zero or all positive
+
+Valid kspace mesh parameters are >0. The code will try to auto-detect
+suitable values when all three mesh sizes are set to zero (the default).
+
+E: Kspace_modify mesh/disp parameter must be all zero or all positive
+
+Valid kspace mesh/disp parameters are >0. The code will try to auto-detect
+suitable values when all three mesh sizes are set to zero [and]
+the required accuracy via {force/disp/real} as well as
+{force/disp/kspace} is set.
+
 W: Kspace_modify slab param < 2.0 may cause unphysical behavior
 
 The kspace_modify slab parameter should be larger to insure periodic

From e9b4ab7363411960a199669291a88fc2d7dbb87a Mon Sep 17 00:00:00 2001
From: mkanski <michal.kanski@live.com>
Date: Wed, 5 Jun 2019 16:12:24 +0200
Subject: [PATCH 171/760] Fixed potential file parsing when NULL or only some
 elements are used.

---
 src/USER-MISC/pair_extep.cpp | 25 ++++++++++++++-----------
 1 file changed, 14 insertions(+), 11 deletions(-)

diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp
index 132b857dde..0ca775d552 100644
--- a/src/USER-MISC/pair_extep.cpp
+++ b/src/USER-MISC/pair_extep.cpp
@@ -653,15 +653,15 @@ void PairExTeP::read_file(char *file)
     // if all 3 args are in element list, then parse this line
     // else skip to next line
 
-    for (ielement = 0; ielement < nelements; ielement++)
+    for (ielement = 0; ielement < atom->ntypes; ielement++)
       if (strcmp(words[0],elements[ielement]) == 0) break;
-    if (ielement == nelements) continue;
-    for (jelement = 0; jelement < nelements; jelement++)
+    if (ielement == atom->ntypes) continue;
+    for (jelement = 0; jelement < atom->ntypes; jelement++)
       if (strcmp(words[1],elements[jelement]) == 0) break;
-    if (jelement == nelements) continue;
-    for (kelement = 0; kelement < nelements; kelement++)
+    if (jelement == atom->ntypes) continue;
+    for (kelement = 0; kelement < atom->ntypes; kelement++)
       if (strcmp(words[2],elements[kelement]) == 0) break;
-    if (kelement == nelements) continue;
+    if (kelement == atom->ntypes) continue;
 
     // load up parameter settings and error check their values
 
@@ -705,7 +705,7 @@ void PairExTeP::read_file(char *file)
       error->all(FLERR,"Illegal ExTeP parameter");
 
     nparams++;
-    if (nparams >= pow(atom->ntypes,3)) break;
+    if (nparams >= pow(nelements,3)) break;
   }
 
   // deallocate words array
@@ -746,6 +746,9 @@ void PairExTeP::read_file(char *file)
     nwords = atom->count_words(line);
     if (nwords == 0) continue;
 
+    //skip a line if it is an unused single entry
+    if (nwords == 17) continue;
+
     if (nwords != params_per_line)
       error->all(FLERR,"Incorrect format in ExTeP potential file");
 
@@ -761,12 +764,12 @@ void PairExTeP::read_file(char *file)
     // these lines set ielement and jelement to the
     // integers matching the strings from the input
 
-    for (ielement = 0; ielement < nelements; ielement++)
+    for (ielement = 0; ielement < atom->ntypes; ielement++)
       if (strcmp(words[0],elements[ielement]) == 0) break;
-    if (ielement == nelements) continue;
-    for (jelement = 0; jelement < nelements; jelement++)
+    if (ielement == atom->ntypes) continue;
+    for (jelement = 0; jelement < atom->ntypes; jelement++)
       if (strcmp(words[1],elements[jelement]) == 0) break;
-    if (jelement == nelements) continue;
+    if (jelement == atom->ntypes) continue;
 
     int Ni  = atoi(words[2]);
     int Nj  = atoi(words[3]);

From 2ebc40deb3cb23a061197c1019f83d12ba5420d6 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Wed, 5 Jun 2019 11:13:48 -0600
Subject: [PATCH 172/760] cmake: check for immintrin.h

---
 cmake/CMakeLists.txt | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 58f3ccad23..911b6f0f15 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -1134,6 +1134,12 @@ if(PKG_OPT)
 endif()
 
 if(PKG_USER-INTEL)
+  include(CheckIncludeFile)
+  check_include_file(immintrin.h FOUND_IMMINTRIN)
+  if(NOT FOUND_IMMINTRIN)
+    message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it")
+  endif()
+
   add_definitions(-DLMP_USER_INTEL)
 
   set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")

From 34dca6dc7949750692b67b85b2728c9eeaad0eb9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 5 Jun 2019 14:32:02 -0400
Subject: [PATCH 173/760] advance warning message about collecting styles and
 packages info to an earlier slot in the process

---
 src/Makefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/Makefile b/src/Makefile
index 2e6ad9a89f..d611adc404 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -154,7 +154,6 @@ help:
 
 
 lmpinstalledpkgs.h: $(SRC) $(INC)
-	@echo 'Gathering installed package information (may take a little while)'
 	@echo '#ifndef LMP_INSTALLED_PKGS_H' >  ${TMPNAME}.lmpinstalled
 	@echo '#define LMP_INSTALLED_PKGS_H' >> ${TMPNAME}.lmpinstalled
 	@echo 'const char * LAMMPS_NS::LAMMPS::installed_packages[] = {' >> ${TMPNAME}.lmpinstalled
@@ -204,6 +203,7 @@ gitversion:
 	@test -f MAKE/Makefile.$@ -o -f MAKE/OPTIONS/Makefile.$@ -o \
 	  -f MAKE/MACHINES/Makefile.$@ -o -f MAKE/MINE/Makefile.$@
 	@if [ ! -d $(objdir) ]; then mkdir $(objdir); fi
+	@echo 'Gathering installed package information (may take a little while)'
 	@$(SHELL) Make.sh style
 	@$(SHELL) Make.sh packages
 	@$(MAKE) $(MFLAGS) lmpinstalledpkgs.h gitversion

From e549f911f7b0aab04c8fb97199dd2890148e68bb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 5 Jun 2019 14:36:08 -0400
Subject: [PATCH 174/760] turn off variable tracking through turning off
 optimization for GCC 4.4 and later

This will avoid a difficult to interpret warning and in
addition speed up compilation of this one file by avoiding
to try to optimize something, that needs no optimization.
---
 src/lammps.cpp | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/src/lammps.cpp b/src/lammps.cpp
index 24012c0f18..0234e7faef 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -53,6 +53,12 @@
 #include "memory.h"
 #include "error.h"
 
+#if defined(__GNUC__) && !defined(__clang__) && !defined(__INTEL_COMPILER)
+#if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 4))
+#pragma GCC optimize ("O0")
+#endif
+#endif
+
 #include "lmpinstalledpkgs.h"
 #include "lmpgitversion.h"
 

From 40a2f275c2aec8ff3585952f51e6b356fb1bc81c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 5 Jun 2019 17:11:53 -0400
Subject: [PATCH 175/760] Fix a few more issues resulting from "nelements !=
 atom->types"

this also detects in a more safely fashion, whether there is data in the second part of the input file, that is still formatted for he first part.
---
 src/USER-MISC/pair_extep.cpp | 46 +++++++++++++++++++++---------------
 1 file changed, 27 insertions(+), 19 deletions(-)

diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp
index 0ca775d552..bd5da71f4a 100644
--- a/src/USER-MISC/pair_extep.cpp
+++ b/src/USER-MISC/pair_extep.cpp
@@ -19,6 +19,7 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
+#include <cctype>
 #include "pair_extep.h"
 #include "atom.h"
 #include "neighbor.h"
@@ -653,15 +654,15 @@ void PairExTeP::read_file(char *file)
     // if all 3 args are in element list, then parse this line
     // else skip to next line
 
-    for (ielement = 0; ielement < atom->ntypes; ielement++)
+    for (ielement = 0; ielement < nelements; ielement++)
       if (strcmp(words[0],elements[ielement]) == 0) break;
-    if (ielement == atom->ntypes) continue;
-    for (jelement = 0; jelement < atom->ntypes; jelement++)
+    if (ielement == nelements) continue;
+    for (jelement = 0; jelement < nelements; jelement++)
       if (strcmp(words[1],elements[jelement]) == 0) break;
-    if (jelement == atom->ntypes) continue;
-    for (kelement = 0; kelement < atom->ntypes; kelement++)
+    if (jelement == nelements) continue;
+    for (kelement = 0; kelement < nelements; kelement++)
       if (strcmp(words[2],elements[kelement]) == 0) break;
-    if (kelement == atom->ntypes) continue;
+    if (kelement == nelements) continue;
 
     // load up parameter settings and error check their values
 
@@ -746,17 +747,24 @@ void PairExTeP::read_file(char *file)
     nwords = atom->count_words(line);
     if (nwords == 0) continue;
 
-    //skip a line if it is an unused single entry
-    if (nwords == 17) continue;
-
-    if (nwords != params_per_line)
-      error->all(FLERR,"Incorrect format in ExTeP potential file");
-
     // words = ptrs to all words in line
 
     nwords = 0;
     words[nwords++] = strtok(line," \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+    while ((nwords < params_per_line)
+           && (words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+    // skip line if it is a leftover from the previous section,
+    // which can be identified by having 3 elements (instead of 2)
+    // as first words.
+     
+    if (isupper(words[0][0]) && isupper(words[1][0]) && isupper(words[2][0]))
+      continue;
+
+    // need to have two elements followed by a number in each line
+    if (!(isupper(words[0][0]) && isupper(words[1][0])
+        && !isupper(words[2][0])))
+      error->all(FLERR,"Incorrect format in ExTeP potential file");
 
     // ielement,jelement = 1st args
     // if all 3 args are in element list, then parse this line
@@ -764,12 +772,12 @@ void PairExTeP::read_file(char *file)
     // these lines set ielement and jelement to the
     // integers matching the strings from the input
 
-    for (ielement = 0; ielement < atom->ntypes; ielement++)
+    for (ielement = 0; ielement < nelements; ielement++)
       if (strcmp(words[0],elements[ielement]) == 0) break;
-    if (ielement == atom->ntypes) continue;
-    for (jelement = 0; jelement < atom->ntypes; jelement++)
+    if (ielement == nelements) continue;
+    for (jelement = 0; jelement < nelements; jelement++)
       if (strcmp(words[1],elements[jelement]) == 0) break;
-    if (jelement == atom->ntypes) continue;
+    if (jelement == nelements) continue;
 
     int Ni  = atoi(words[2]);
     int Nj  = atoi(words[3]);
@@ -1077,8 +1085,8 @@ void PairExTeP::costheta_d(double *rij_hat, double rij,
 // initialize spline for F_corr (based on PairLCBOP::F_conj)
 
 void PairExTeP::spline_init() {
-  for ( int iel=0; iel<atom->ntypes; iel++) {
-    for ( int jel=0; jel<atom->ntypes; jel++) {
+  for ( int iel=0; iel<nelements; iel++) {
+    for ( int jel=0; jel<nelements; jel++) {
       for ( int N_ij=0; N_ij<4; N_ij++ ) {
         for ( int N_ji=0; N_ji<4; N_ji++ ) {
           TF_corr_param &f = F_corr_param[iel][jel][N_ij][N_ji];

From f7026491f19a9ac2f2b6dd700b2b9671f0f24a93 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 6 Jun 2019 09:59:41 -0600
Subject: [PATCH 176/760] Code reformat

---
 src/KOKKOS/fix_qeq_reax_kokkos.cpp | 348 ++++++++++++++++-------------
 src/KOKKOS/fix_qeq_reax_kokkos.h   |  55 +++--
 2 files changed, 219 insertions(+), 184 deletions(-)

diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index fb61898f6d..c7c109d8dd 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -231,24 +231,22 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
 
   int vector_length = 32;
   int atoms_per_team = 4;
-  int num_teams = inum/atoms_per_team + (inum%atoms_per_team?1:0);
+  int num_teams = inum / atoms_per_team + (inum % atoms_per_team ? 1 : 0);
 
-  Kokkos::TeamPolicy <DeviceType> policy(num_teams, atoms_per_team, vector_length);
-  if (neighflag == FULL){
-      FixQEqReaxKokkosComputeHFunctor<DeviceType, FULL> computeH_functor(this,
-									 atoms_per_team,
-									 vector_length);
-      Kokkos::parallel_for( policy,  computeH_functor );
-  }else if (neighflag == HALF){
-      FixQEqReaxKokkosComputeHFunctor<DeviceType, HALF> computeH_functor(this,
-									 atoms_per_team,
-									 vector_length);
-      Kokkos::parallel_for( policy,  computeH_functor );
-  }else {
-      FixQEqReaxKokkosComputeHFunctor<DeviceType, HALFTHREAD> computeH_functor(this,
-									       atoms_per_team,
-									       vector_length);
-      Kokkos::parallel_for( policy,  computeH_functor );
+  Kokkos::TeamPolicy<DeviceType> policy(num_teams, atoms_per_team,
+                                        vector_length);
+  if (neighflag == FULL) {
+    FixQEqReaxKokkosComputeHFunctor<DeviceType, FULL> computeH_functor(
+        this, atoms_per_team, vector_length);
+    Kokkos::parallel_for(policy, computeH_functor);
+  } else if (neighflag == HALF) {
+    FixQEqReaxKokkosComputeHFunctor<DeviceType, HALF> computeH_functor(
+        this, atoms_per_team, vector_length);
+    Kokkos::parallel_for(policy, computeH_functor);
+  } else {
+    FixQEqReaxKokkosComputeHFunctor<DeviceType, HALFTHREAD> computeH_functor(
+        this, atoms_per_team, vector_length);
+    Kokkos::parallel_for(policy, computeH_functor);
   }
 
   // init_matvec
@@ -403,180 +401,208 @@ void FixQEqReaxKokkos<DeviceType>::zero_item(int ii) const
 // d_numnbrs - d_numnbrs[i] contains the # of non-zero entries in the i-th row of H (which also represents the # of neighbor atoms with electrostatic interaction coefficients with atom-i)
 // d_firstnbr- d_firstnbr[i] contains the beginning index from where the H matrix entries corresponding to row-i is stored in d_val
 // d_jlist   - contains the column index corresponding to each entry in d_val
-template<class DeviceType>
-template<int NEIGHFLAG>
-void
-FixQEqReaxKokkos<DeviceType>::compute_h_team(const typename Kokkos::TeamPolicy <DeviceType> ::member_type &team,
-					     int atoms_per_team,
-					     int vector_length) const{
 
-    // scratch space setup
-    Kokkos::View< int*,      Kokkos::ScratchMemorySpace<DeviceType>, Kokkos::MemoryTraits<Kokkos::Unmanaged> > s_ilist(team.team_shmem(), atoms_per_team);
-    Kokkos::View< int*,      Kokkos::ScratchMemorySpace<DeviceType>, Kokkos::MemoryTraits<Kokkos::Unmanaged> > s_numnbrs(team.team_shmem(), atoms_per_team);
-    Kokkos::View< int*,      Kokkos::ScratchMemorySpace<DeviceType>, Kokkos::MemoryTraits<Kokkos::Unmanaged> > s_firstnbr(team.team_shmem(), atoms_per_team);
+template <class DeviceType>
+template <int NEIGHFLAG>
+void FixQEqReaxKokkos<DeviceType>::compute_h_team(
+    const typename Kokkos::TeamPolicy<DeviceType>::member_type &team,
+    int atoms_per_team, int vector_length) const {
 
-    Kokkos::View< int**,     Kokkos::ScratchMemorySpace<DeviceType>, Kokkos::MemoryTraits<Kokkos::Unmanaged> > s_jtype(team.team_shmem(), atoms_per_team, vector_length);
-    Kokkos::View< int**,     Kokkos::ScratchMemorySpace<DeviceType>, Kokkos::MemoryTraits<Kokkos::Unmanaged> > s_jlist(team.team_shmem(), atoms_per_team, vector_length);
-    Kokkos::View< F_FLOAT**, Kokkos::ScratchMemorySpace<DeviceType>, Kokkos::MemoryTraits<Kokkos::Unmanaged> > s_r(team.team_shmem(), atoms_per_team, vector_length);
+  // scratch space setup
+  Kokkos::View<int *, Kokkos::ScratchMemorySpace<DeviceType>,
+               Kokkos::MemoryTraits<Kokkos::Unmanaged>>
+      s_ilist(team.team_shmem(), atoms_per_team);
+  Kokkos::View<int *, Kokkos::ScratchMemorySpace<DeviceType>,
+               Kokkos::MemoryTraits<Kokkos::Unmanaged>>
+      s_numnbrs(team.team_shmem(), atoms_per_team);
+  Kokkos::View<int *, Kokkos::ScratchMemorySpace<DeviceType>,
+               Kokkos::MemoryTraits<Kokkos::Unmanaged>>
+      s_firstnbr(team.team_shmem(), atoms_per_team);
 
-    // team of threads work on atoms with index in [firstatom, lastatom)
-    int firstatom = team.league_rank() * atoms_per_team;
-    int lastatom  = ( firstatom + atoms_per_team < inum ) ? ( firstatom + atoms_per_team ) : inum;
+  Kokkos::View<int **, Kokkos::ScratchMemorySpace<DeviceType>,
+               Kokkos::MemoryTraits<Kokkos::Unmanaged>>
+      s_jtype(team.team_shmem(), atoms_per_team, vector_length);
+  Kokkos::View<int **, Kokkos::ScratchMemorySpace<DeviceType>,
+               Kokkos::MemoryTraits<Kokkos::Unmanaged>>
+      s_jlist(team.team_shmem(), atoms_per_team, vector_length);
+  Kokkos::View<F_FLOAT **, Kokkos::ScratchMemorySpace<DeviceType>,
+               Kokkos::MemoryTraits<Kokkos::Unmanaged>>
+      s_r(team.team_shmem(), atoms_per_team, vector_length);
 
-    // kokkos-thread-0 is used to load info from global memory into scratch space
-    if(team.team_rank() == 0){
+  // team of threads work on atoms with index in [firstatom, lastatom)
+  int firstatom = team.league_rank() * atoms_per_team;
+  int lastatom =
+      (firstatom + atoms_per_team < inum) ? (firstatom + atoms_per_team) : inum;
 
-	// copy atom indices from d_ilist[firstatom:lastatom] to scratch space s_ilist[0:atoms_per_team]
-	// copy # of neighbor atoms for all the atoms with indices in d_ilist[firstatom:lastatom] from d_numneigh to scratch space s_numneigh[0:atoms_per_team]
-	// calculate total number of neighbor atoms for all atoms assigned to the current team of threads (Note - Total # of neighbor atoms here provides the
-	// upper bound space requirement to store the H matrix values corresponding to the atoms with indices in d_ilist[firstatom:lastatom])
+  // kokkos-thread-0 is used to load info from global memory into scratch space
+  if (team.team_rank() == 0) {
 
-	Kokkos::parallel_scan( Kokkos::ThreadVectorRange(team, atoms_per_team), [&](const int &idx, int &totalnbrs, bool final) {
-		int ii = firstatom + idx;
+    // copy atom indices from d_ilist[firstatom:lastatom] to scratch space s_ilist[0:atoms_per_team]
+    // copy # of neighbor atoms for all the atoms with indices in d_ilist[firstatom:lastatom] from d_numneigh to scratch space s_numneigh[0:atoms_per_team]
+    // calculate total number of neighbor atoms for all atoms assigned to the current team of threads (Note - Total # of neighbor atoms here provides the
+    // upper bound space requirement to store the H matrix values corresponding to the atoms with indices in d_ilist[firstatom:lastatom])
 
-		if(ii < inum){
-		    const int i = d_ilist[ii];
-		    int jnum    = d_numneigh[i];
+    Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team, atoms_per_team),
+                          [&](const int &idx, int &totalnbrs, bool final) {
+                            int ii = firstatom + idx;
 
-		    if(final){
-			s_ilist[idx]    = i;
-			s_numnbrs[idx]  = jnum;
-			s_firstnbr[idx] = totalnbrs;
-		    }
-		    totalnbrs      += jnum;
-		}else{
-		    s_numnbrs[idx]  = 0;
-		}
-	    });
-    }
+                            if (ii < inum) {
+                              const int i = d_ilist[ii];
+                              int jnum = d_numneigh[i];
 
+                              if (final) {
+                                s_ilist[idx] = i;
+                                s_numnbrs[idx] = jnum;
+                                s_firstnbr[idx] = totalnbrs;
+                              }
+                              totalnbrs += jnum;
+                            } else {
+                              s_numnbrs[idx] = 0;
+                            }
+                          });
+  }
 
-    // barrier ensures that the data moved to scratch space is visible to all the threads of the corresponding team
-    team.team_barrier();
+  // barrier ensures that the data moved to scratch space is visible to all the
+  // threads of the corresponding team
+  team.team_barrier();
 
-    // calculate the global memory offset from where the H matrix values to be calculated by the current team will be stored in d_val
-    int team_firstnbr_idx = 0;
-    Kokkos::single (Kokkos::PerTeam (team), [=] (int &val) {
-	    int totalnbrs = s_firstnbr[lastatom - firstatom - 1] + s_numnbrs[lastatom - firstatom - 1];
-	    val = Kokkos::atomic_fetch_add(&d_mfill_offset(), totalnbrs);
-	}, team_firstnbr_idx);
+  // calculate the global memory offset from where the H matrix values to be
+  // calculated by the current team will be stored in d_val
+  int team_firstnbr_idx = 0;
+  Kokkos::single(Kokkos::PerTeam(team),
+                 [=](int &val) {
+                   int totalnbrs = s_firstnbr[lastatom - firstatom - 1] +
+                                   s_numnbrs[lastatom - firstatom - 1];
+                   val = Kokkos::atomic_fetch_add(&d_mfill_offset(), totalnbrs);
+                 },
+                 team_firstnbr_idx);
 
+  // map the H matrix computation of each atom to kokkos-thread (one atom per
+  // kokkos-thread) neighbor computation for each atom is assigned to vector
+  // lanes of the corresponding thread
+  Kokkos::parallel_for(
+      Kokkos::TeamThreadRange(team, atoms_per_team), [&](const int &idx) {
+        int ii = firstatom + idx;
 
-    // map the H matrix computation of each atom to kokkos-thread (one atom per kokkos-thread)
-    // neighbor computation for each atom is assigned to vector lanes of the corresponding thread
-    Kokkos::parallel_for( Kokkos::TeamThreadRange(team, atoms_per_team), [&] (const int &idx) {
-	    int ii = firstatom + idx;
+        if (ii < inum) {
+          const int i = s_ilist[idx];
 
-	    if(ii < inum){
-		const int i = s_ilist[idx];
+          if (mask[i] & groupbit) {
+            const X_FLOAT xtmp = x(i, 0);
+            const X_FLOAT ytmp = x(i, 1);
+            const X_FLOAT ztmp = x(i, 2);
+            const int itype = type(i);
+            const tagint itag = tag(i);
+            const int jnum = s_numnbrs[idx];
 
-		if (mask[i] & groupbit) {
-		    const X_FLOAT xtmp = x(i,0);
-		    const X_FLOAT ytmp = x(i,1);
-		    const X_FLOAT ztmp = x(i,2);
-		    const int itype    = type(i);
-		    const tagint itag  = tag(i);
-		    const int jnum     = s_numnbrs[idx];
+            // calculate the write-offset for atom-i's first neighbor
+            int atomi_firstnbr_idx = team_firstnbr_idx + s_firstnbr[idx];
+            Kokkos::single(Kokkos::PerThread(team),
+                           [&]() { d_firstnbr[i] = atomi_firstnbr_idx; });
 
-		    // calculate the write-offset for atom-i's first neighbor
-		    int atomi_firstnbr_idx = team_firstnbr_idx + s_firstnbr[idx];
-		    Kokkos::single (Kokkos::PerThread (team), [&] () {
-			    d_firstnbr[i] = atomi_firstnbr_idx;
-			});
+            // current # of neighbor atoms with non-zero electrostatic
+            // interaction coefficients with atom-i which represents the # of
+            // non-zero elements in row-i of H matrix
+            int atomi_nbrs_inH = 0;
 
+            // calculate H matrix values corresponding to atom-i where neighbors
+            // are processed in batches and the batch size is vector_length
+            for (int jj_start = 0; jj_start < jnum; jj_start += vector_length) {
 
-		    // current # of neighbor atoms with non-zero electrostatic interaction coefficients with atom-i
-		    // which represents the # of non-zero elements in row-i of H matrix
-		    int atomi_nbrs_inH = 0;
+              int atomi_nbr_writeIdx = atomi_firstnbr_idx + atomi_nbrs_inH;
 
-		    // calculate H matrix values corresponding to atom-i where neighbors are processed in batches and the batch size is vector_length
-		    for(int jj_start = 0; jj_start < jnum; jj_start += vector_length){
+              // count the # of neighbor atoms with non-zero electrostatic
+              // interaction coefficients with atom-i in the current batch
+              int atomi_nbrs_curbatch = 0;
 
-			int atomi_nbr_writeIdx = atomi_firstnbr_idx + atomi_nbrs_inH;
+              // compute rsq, jtype, j and store in scratch space which is
+              // reused later
+              Kokkos::parallel_reduce(
+                  Kokkos::ThreadVectorRange(team, vector_length),
+                  [&](const int &idx, int &m_fill) {
+                    const int jj = jj_start + idx;
 
-			// count the # of neighbor atoms with non-zero electrostatic interaction coefficients with atom-i in the current batch
-			int atomi_nbrs_curbatch = 0;
+                    // initialize: -1 represents no interaction with atom-j
+                    // where j = d_neighbors(i,jj)
+                    s_jlist(team.team_rank(), idx) = -1;
 
-			// compute rsq, jtype, j and store in scratch space which is reused later
-			Kokkos::parallel_reduce( Kokkos::ThreadVectorRange(team, vector_length), [&](const int &idx, int &m_fill) {
-				const int jj = jj_start + idx;
+                    if (jj < jnum) {
+                      int j = d_neighbors(i, jj);
+                      j &= NEIGHMASK;
+                      const int jtype = type(j);
 
-				// initialize: -1 represents no interaction with atom-j where j = d_neighbors(i,jj)
-				s_jlist(team.team_rank(), idx) = -1;
+                      const X_FLOAT delx = x(j, 0) - xtmp;
+                      const X_FLOAT dely = x(j, 1) - ytmp;
+                      const X_FLOAT delz = x(j, 2) - ztmp;
 
-				if(jj < jnum){
-				    int j = d_neighbors(i,jj);
-				    j &= NEIGHMASK;
-				    const int jtype = type(j);
+                      // valid nbr interaction
+                      bool valid = true;
+                      if (NEIGHFLAG != FULL) {
+                        // skip half of the interactions
+                        const tagint jtag = tag(j);
+                        if (j >= nlocal) {
+                          if (itag > jtag) {
+                            if ((itag + jtag) % 2 == 0)
+                              valid = false;
+                          } else if (itag < jtag) {
+                            if ((itag + jtag) % 2 == 1)
+                              valid = false;
+                          } else {
+                            if (x(j, 2) < ztmp)
+                              valid = false;
+                            if (x(j, 2) == ztmp && x(j, 1) < ytmp)
+                              valid = false;
+                            if (x(j, 2) == ztmp && x(j, 1) == ytmp &&
+                                x(j, 0) < xtmp)
+                              valid = false;
+                          }
+                        }
+                      }
 
-				    const X_FLOAT delx = x(j,0) - xtmp;
-				    const X_FLOAT dely = x(j,1) - ytmp;
-				    const X_FLOAT delz = x(j,2) - ztmp;
+                      const F_FLOAT rsq =
+                          delx * delx + dely * dely + delz * delz;
+                      if (rsq > cutsq)
+                        valid = false;
 
-				    // valid nbr interaction
-				    bool valid = true;
-				    if (NEIGHFLAG != FULL) {
-					// skip half of the interactions
-					const tagint jtag = tag(j);
-					if (j >= nlocal) {
-					    if (itag > jtag) {
-						if ((itag+jtag) % 2 == 0)
-						    valid = false;
-					    } else if (itag < jtag) {
-						if ((itag+jtag) % 2 == 1)
-						    valid = false;
-					    } else {
-						if (x(j,2) < ztmp)
-						    valid = false;
-						if (x(j,2) == ztmp && x(j,1)  < ytmp)
-						    valid = false;
-						if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp)
-						    valid = false;
-					    }
-					}
-				    }
+                      if (valid) {
+                        s_jlist(team.team_rank(), idx) = j;
+                        s_jtype(team.team_rank(), idx) = jtype;
+                        s_r(team.team_rank(), idx) = sqrt(rsq);
+                        m_fill++;
+                      }
+                    }
+                  },
+                  atomi_nbrs_curbatch);
 
-				    const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
-				    if (rsq > cutsq)
-					valid = false;
+              // write non-zero entries of H to global memory
+              Kokkos::parallel_scan(
+                  Kokkos::ThreadVectorRange(team, vector_length),
+                  [&](const int &idx, int &m_fill, bool final) {
+                    int j = s_jlist(team.team_rank(), idx);
+                    if (final) {
+                      if (j != -1) {
+                        const int jtype = s_jtype(team.team_rank(), idx);
+                        const F_FLOAT r = s_r(team.team_rank(), idx);
+                        const F_FLOAT shldij = d_shield(itype, jtype);
 
-				    if(valid){
-					s_jlist(team.team_rank(), idx) = j;
-					s_jtype(team.team_rank(), idx) = jtype;
-					s_r(team.team_rank(), idx)     = sqrt(rsq);
-					m_fill++;
-				    }
-				}
-			    }, atomi_nbrs_curbatch);
+                        d_jlist[atomi_nbr_writeIdx + m_fill] = j;
+                        d_val[atomi_nbr_writeIdx + m_fill] =
+                            calculate_H_k(r, shldij);
+                      }
+                    }
 
-			// write non-zero entries of H to global memory
-			Kokkos::parallel_scan( Kokkos::ThreadVectorRange(team, vector_length), [&](const int &idx, int &m_fill, bool final) {
-				int j  = s_jlist(team.team_rank(), idx);
-				if(final){
-				    if(j != -1){
-					const int jtype      = s_jtype(team.team_rank(), idx);
-					const F_FLOAT r      = s_r(team.team_rank(), idx);
-					const F_FLOAT shldij = d_shield(itype,jtype);
-
-					d_jlist[atomi_nbr_writeIdx + m_fill] = j;
-					d_val[atomi_nbr_writeIdx + m_fill]   = calculate_H_k(r, shldij);
-				    }
-				}
-
-				if(j !=-1){
-				    m_fill++;
-				}
-			    });
-			atomi_nbrs_inH += atomi_nbrs_curbatch;
-		    }
-
-		    Kokkos::single (Kokkos::PerThread (team), [&] () {
-			    d_numnbrs[i] = atomi_nbrs_inH;
-			});
-		}
-	    }
-	});
+                    if (j != -1) {
+                      m_fill++;
+                    }
+                  });
+              atomi_nbrs_inH += atomi_nbrs_curbatch;
+            }
 
+            Kokkos::single(Kokkos::PerThread(team),
+                           [&]() { d_numnbrs[i] = atomi_nbrs_inH; });
+          }
+        }
+      });
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.h b/src/KOKKOS/fix_qeq_reax_kokkos.h
index 10b007bb4f..d17ed350a9 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.h
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.h
@@ -259,32 +259,41 @@ struct FixQEqReaxKokkosMatVecFunctor  {
 };
 
 template <class DeviceType, int NEIGHFLAG>
-struct FixQEqReaxKokkosComputeHFunctor  {
-    int atoms_per_team, vector_length;
-    typedef Kokkos::ScratchMemorySpace<DeviceType> scratch_space;
-    FixQEqReaxKokkos<DeviceType> c;
+struct FixQEqReaxKokkosComputeHFunctor {
+  int atoms_per_team, vector_length;
+  typedef Kokkos::ScratchMemorySpace<DeviceType> scratch_space;
+  FixQEqReaxKokkos<DeviceType> c;
 
-    FixQEqReaxKokkosComputeHFunctor(FixQEqReaxKokkos<DeviceType>* c_ptr,
-				    int _atoms_per_team,
-				    int _vector_length):
-	c(*c_ptr), atoms_per_team(_atoms_per_team), vector_length(_vector_length) {
-	c.cleanup_copy();
-    };
+  FixQEqReaxKokkosComputeHFunctor(FixQEqReaxKokkos<DeviceType> *c_ptr,
+                                  int _atoms_per_team, int _vector_length)
+      : c(*c_ptr), atoms_per_team(_atoms_per_team),
+        vector_length(_vector_length) {
+    c.cleanup_copy();
+  };
 
-    KOKKOS_INLINE_FUNCTION
-    void operator()(const typename Kokkos::TeamPolicy <DeviceType> ::member_type &team) const {
-	c.template compute_h_team<NEIGHFLAG> (team, atoms_per_team, vector_length);
-    }
+  KOKKOS_INLINE_FUNCTION
+  void operator()(
+      const typename Kokkos::TeamPolicy<DeviceType>::member_type &team) const {
+    c.template compute_h_team<NEIGHFLAG>(team, atoms_per_team, vector_length);
+  }
 
-    size_t team_shmem_size( int team_size ) const {
-	size_t shmem_size = Kokkos::View<int*, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(atoms_per_team) + // s_ilist
-	    Kokkos::View<int*, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(atoms_per_team) + // s_numnbrs
-	    Kokkos::View<int*, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(atoms_per_team) +  // s_firstnbr
-	    Kokkos::View<int**, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(atoms_per_team, vector_length) + //s_jtype
-	    Kokkos::View<int**, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(atoms_per_team, vector_length) + //s_j
-	    Kokkos::View<F_FLOAT**, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(atoms_per_team, vector_length) ; //s_r
-	return shmem_size;
-    }
+  size_t team_shmem_size(int team_size) const {
+    size_t shmem_size =
+        Kokkos::View<int *, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(
+            atoms_per_team) + // s_ilist
+        Kokkos::View<int *, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(
+            atoms_per_team) + // s_numnbrs
+        Kokkos::View<int *, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(
+            atoms_per_team) + // s_firstnbr
+        Kokkos::View<int **, scratch_space, Kokkos::MemoryUnmanaged>::
+            shmem_size(atoms_per_team, vector_length) + // s_jtype
+        Kokkos::View<int **, scratch_space, Kokkos::MemoryUnmanaged>::
+            shmem_size(atoms_per_team, vector_length) + // s_j
+        Kokkos::View<F_FLOAT **, scratch_space,
+                     Kokkos::MemoryUnmanaged>::shmem_size(atoms_per_team,
+                                                          vector_length); // s_r
+    return shmem_size;
+  }
 };
 
 template <class DeviceType>

From e2391edce6fb2e6f79eef4466b2511bf3e9f2bab Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jun 2019 14:44:28 -0400
Subject: [PATCH 177/760] turn off only variable tracking and make people wait
 again

---
 src/lammps.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/lammps.cpp b/src/lammps.cpp
index 0234e7faef..c119e429e0 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -55,7 +55,7 @@
 
 #if defined(__GNUC__) && !defined(__clang__) && !defined(__INTEL_COMPILER)
 #if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 4))
-#pragma GCC optimize ("O0")
+#pragma GCC optimize ("no-var-tracking")
 #endif
 #endif
 
@@ -114,7 +114,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   initclock = MPI_Wtime();
 
   init_pkg_lists();
-  
+
   // check if -mpi is first arg
   // if so, then 2 apps were launched with one mpirun command
   //   this means passed communicator (e.g. MPI_COMM_WORLD) is bigger than LAMMPS

From fde7e2de3cf4399de5189f7ca45b2ec8d6da55d6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jun 2019 15:08:26 -0400
Subject: [PATCH 178/760] switch to use alternate flag

---
 src/lammps.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/lammps.cpp b/src/lammps.cpp
index c119e429e0..780327c0d9 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -55,7 +55,7 @@
 
 #if defined(__GNUC__) && !defined(__clang__) && !defined(__INTEL_COMPILER)
 #if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 4))
-#pragma GCC optimize ("no-var-tracking")
+#pragma GCC optimize ("no-var-tracking-assignments")
 #endif
 #endif
 

From 56e3b1d1f4db4512f2edd8a3f971b5dc53b14bad Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jun 2019 20:22:08 -0400
Subject: [PATCH 179/760] remove dead code

---
 src/USER-FEP/pair_lj_class2_coul_long_soft.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp
index 6410f83fa1..275486d1e2 100644
--- a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp
@@ -74,7 +74,6 @@ void PairLJClass2CoulLongSoft::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
-  double fraction;
   double rsq,r,forcecoul,forcelj;
   double grij,expm2,prefactor,t,erfc;
   double factor_coul,factor_lj;
@@ -490,7 +489,7 @@ double PairLJClass2CoulLongSoft::single(int i, int j, int itype, int jtype,
                                     double &fforce)
 {
   double denc,r,denlj,r4sig6,grij,expm2,t,erfc,prefactor;
-  double fraction,forcecoul,forcelj,phicoul,philj;
+  double forcecoul,forcelj,phicoul,philj;
 
   if (rsq < cut_coulsq) {
       r = sqrt(rsq);

From b53df3dd63bf98e7e0022d9bdfac82c14fbc8306 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jun 2019 20:37:17 -0400
Subject: [PATCH 180/760] disable optimization on functions building factories
 for many entries

this will speed up compilation and also avoid spurious warnings with gcc 4.4 and later
---
 src/force.cpp  |  4 ++++
 src/force.h    |  1 +
 src/lammps.cpp | 12 +++---------
 src/lmptype.h  | 20 ++++++++++++++++++++
 src/modify.cpp |  5 +++++
 src/modify.h   |  1 +
 6 files changed, 34 insertions(+), 9 deletions(-)

diff --git a/src/force.cpp b/src/force.cpp
index 2691cb3fd8..ed27df1215 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -80,7 +80,11 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
   strcpy(kspace_style,str);
 
   pair_restart = NULL;
+  create_factories();
+}
 
+void _noopt Force::create_factories()
+{
   // fill pair map with pair styles listed in style_pair.h
 
   pair_map = new PairCreatorMap();
diff --git a/src/force.h b/src/force.h
index 2b4298d049..227b9427c0 100644
--- a/src/force.h
+++ b/src/force.h
@@ -143,6 +143,7 @@ class Force : protected Pointers {
   bigint memory_usage();
 
  private:
+  void create_factories();
   template <typename T> static Pair *pair_creator(LAMMPS *);
   template <typename T> static Bond *bond_creator(LAMMPS *);
   template <typename T> static Angle *angle_creator(LAMMPS *);
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 780327c0d9..f8d04c9323 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -53,12 +53,6 @@
 #include "memory.h"
 #include "error.h"
 
-#if defined(__GNUC__) && !defined(__clang__) && !defined(__INTEL_COMPILER)
-#if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 4))
-#pragma GCC optimize ("no-var-tracking-assignments")
-#endif
-#endif
-
 #include "lmpinstalledpkgs.h"
 #include "lmpgitversion.h"
 
@@ -902,7 +896,7 @@ void LAMMPS::destroy()
    initialize lists of styles in packages
 ------------------------------------------------------------------------- */
 
-void LAMMPS::init_pkg_lists()
+void _noopt LAMMPS::init_pkg_lists()
 {
   pkg_lists = new package_styles_lists;
 #define PACKAGE "UNKNOWN"
@@ -1002,7 +996,7 @@ void LAMMPS::init_pkg_lists()
 #include "packages_region.h"
 #undef RegionStyle
 #undef REGION_CLASS
-} 
+}
 
 bool LAMMPS::is_installed_pkg(const char *pkg) 
 {
@@ -1045,7 +1039,7 @@ const char *LAMMPS::match_style(const char *style, const char *name)
    help message for command line options and styles present in executable
 ------------------------------------------------------------------------- */
 
-void LAMMPS::help()
+void _noopt LAMMPS::help()
 {
   FILE *fp = screen;
   const char *pager = NULL;
diff --git a/src/lmptype.h b/src/lmptype.h
index 4743a38837..20d29880ed 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -179,6 +179,9 @@ typedef int bigint;
 #ifdef _noalias
 #undef _noalias
 #endif
+#ifdef _noopt
+#undef _noopt
+#endif
 
 // define stack variable alignment
 
@@ -200,6 +203,23 @@ typedef int bigint;
 #define _noalias
 #endif
 
+// declaration to turn off optimization for specific functions
+// and avoid compiler warnings about variable tracking
+
+#if defined(__clang__)
+#  define _noopt __attribute__((optnone))
+#elif defined(__INTEL_COMPILER)
+#  define _noopt
+#elif defined(__GNUC__)
+#  if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 4))
+#    define _noopt __attribute__((optimize("O0","no-var-tracking-assignments")))
+#  else
+#    define _noopt __attribute__((optimize("O0")))
+#  endif
+#else
+#  define _noopt
+#endif
+
 // settings to enable LAMMPS to build under Windows
 
 #ifdef _WIN32
diff --git a/src/modify.cpp b/src/modify.cpp
index 69cdb424b2..3f034bf034 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -81,6 +81,11 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
   ncompute = maxcompute = 0;
   compute = NULL;
 
+  create_factories();
+}
+
+void _noopt Modify::create_factories()
+{
   // fill map with fixes listed in style_fix.h
 
   fix_map = new FixCreatorMap();
diff --git a/src/modify.h b/src/modify.h
index 537ff81543..5ff81855fe 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -172,6 +172,7 @@ class Modify : protected Pointers {
   FixCreatorMap *fix_map;
 
  protected:
+  void create_factories();
   template <typename T> static Compute *compute_creator(LAMMPS *, int, char **);
   template <typename T> static Fix *fix_creator(LAMMPS *, int, char **);
 };

From 61e9dc4c8d7c590c0498d49c2736ed1a845bb647 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Jun 2019 07:14:57 -0400
Subject: [PATCH 181/760] more accurate checking for styles using
 utils::strmatch() instead of strcmp() or strncmp()

---
 src/USER-PLUMED/fix_plumed.cpp | 27 ++++++++++++++-------------
 src/USER-QTB/fix_qbmsst.cpp    | 11 ++++++-----
 src/fix_adapt.cpp              |  7 +++----
 src/fix_nve_limit.cpp          |  5 +++--
 src/neighbor.cpp               |  5 +++--
 src/pair_coul_streitz.cpp      |  6 ------
 src/velocity.cpp               |  2 +-
 7 files changed, 30 insertions(+), 33 deletions(-)

diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp
index 635d08c573..9921747b22 100644
--- a/src/USER-PLUMED/fix_plumed.cpp
+++ b/src/USER-PLUMED/fix_plumed.cpp
@@ -33,6 +33,7 @@
 #include "compute.h"
 #include "modify.h"
 #include "pair.h"
+#include "utils.h"
 
 #include "plumed/wrapper/Plumed.h"
 
@@ -250,15 +251,15 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
     // Avoid conflict with fixes that define internal pressure computes.
     // See comment in the setup method
 
-    if ((strncmp(check_style,"nph",3) == 0) ||
-        (strncmp(check_style,"npt",3) == 0) ||
-        (strncmp(check_style,"rigid/nph",9) == 0) ||
-        (strncmp(check_style,"rigid/npt",9) == 0) ||
-        (strncmp(check_style,"msst",4) == 0) ||
-        (strncmp(check_style,"nphug",5) == 0) ||
-        (strncmp(check_style,"ipi",3) == 0) ||
-        (strncmp(check_style,"press/berendsen",15) == 0) ||
-        (strncmp(check_style,"qbmsst",6) == 0))
+    if (utils::strmatch(check_style,"^nph") ||
+        utils::strmatch(check_style,"^npt") ||
+        utils::strmatch(check_style,"^rigid/nph") ||
+        utils::strmatch(check_style,"^rigid/npt") ||
+        utils::strmatch(check_style,"^msst") ||
+        utils::strmatch(check_style,"^nphug") ||
+        utils::strmatch(check_style,"^ipi") ||
+        utils::strmatch(check_style,"^press/berendsen") ||
+        utils::strmatch(check_style,"^qbmsst"))
       error->all(FLERR,"Fix plumed must be defined before any other fixes, "
                  "that compute pressure internally");
   }
@@ -289,7 +290,7 @@ int FixPlumed::setmask()
 
 void FixPlumed::init()
 {
-  if (strcmp(update->integrate_style,"respa") == 0)
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
   // This avoids nan pressure if compute_pressure is called
@@ -309,12 +310,12 @@ void FixPlumed::setup(int vflag)
   // has to be executed first. This creates a race condition with the
   // setup method of fix_nh. This is why in the constructor I check if
   // nh fixes have already been called.
-  if (strcmp(update->integrate_style,"verlet") == 0)
-    post_force(vflag);
-  else {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
     ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
+  } else {
+    post_force(vflag);
   }
 }
 
diff --git a/src/USER-QTB/fix_qbmsst.cpp b/src/USER-QTB/fix_qbmsst.cpp
index e8a4f85eaa..b9b07664d2 100644
--- a/src/USER-QTB/fix_qbmsst.cpp
+++ b/src/USER-QTB/fix_qbmsst.cpp
@@ -41,6 +41,7 @@
 #include "group.h"
 #include "kspace.h"
 #include "thermo.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -410,14 +411,14 @@ void FixQBMSST::init()
   // rfix[] = indices to each fix rigid
   nrigid = 0;
   for (int i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"rigid") == 0 ||
-        strcmp(modify->fix[i]->style,"poems") == 0) nrigid++;
-  if (nrigid) {
+    if (utils::strmatch(modify->fix[i]->style,"^rigid") ||
+        (strcmp(modify->fix[i]->style,"poems") == 0)) nrigid++;
+  if (nrigid > 0) {
     rfix = new int[nrigid];
     nrigid = 0;
     for (int i = 0; i < modify->nfix; i++)
-      if (strcmp(modify->fix[i]->style,"rigid") == 0 ||
-          strcmp(modify->fix[i]->style,"poems") == 0) rfix[nrigid++] = i;
+      if (utils::strmatch(modify->fix[i]->style,"^rigid") ||
+          (strcmp(modify->fix[i]->style,"poems") == 0)) rfix[nrigid++] = i;
   }
 }
 
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index 950bc24253..9a5b528747 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -31,6 +31,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -375,8 +376,7 @@ void FixAdapt::init()
 
       // if pair hybrid, test that ilo,ihi,jlo,jhi are valid for sub-style
 
-      if (strcmp(force->pair_style,"hybrid") == 0 ||
-          strcmp(force->pair_style,"hybrid/overlay") == 0) {
+      if (utils::strmatch(force->pair_style,"^hybrid")) {
         PairHybrid *pair = (PairHybrid *) force->pair;
         for (i = ad->ilo; i <= ad->ihi; i++)
           for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
@@ -416,8 +416,7 @@ void FixAdapt::init()
 
       if (ad->bdim == 1) ad->vector = (double *) ptr;
 
-      if (strcmp(force->bond_style,"hybrid") == 0 ||
-          strcmp(force->bond_style,"hybrid_overlay") == 0)
+      if (utils::strmatch(force->bond_style,"^hybrid"))
         error->all(FLERR,"Fix adapt does not support bond_style hybrid");
 
       delete [] bstyle;
diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp
index b4fb43e56f..68ff0665a1 100644
--- a/src/fix_nve_limit.cpp
+++ b/src/fix_nve_limit.cpp
@@ -23,6 +23,7 @@
 #include "modify.h"
 #include "comm.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -72,8 +73,8 @@ void FixNVELimit::init()
   // warn if using fix shake, which will lead to invalid constraint forces
 
   for (int i = 0; i < modify->nfix; i++)
-    if ((strcmp(modify->fix[i]->style,"shake") == 0)
-        || (strcmp(modify->fix[i]->style,"rattle") == 0)) {
+    if (utils::strmatch(modify->fix[i]->style,"^shake")
+        || utils::strmatch(modify->fix[i]->style,"^rattle")) {
       if (comm->me == 0)
         error->warning(FLERR,"Should not use fix nve/limit with fix shake or fix rattle");
     }
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 2dc65541e4..0382624198 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -46,6 +46,7 @@
 #include "citeme.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 #include <map>
 
@@ -1282,8 +1283,8 @@ void Neighbor::init_topology()
   int bond_off = 0;
   int angle_off = 0;
   for (i = 0; i < modify->nfix; i++)
-    if ((strcmp(modify->fix[i]->style,"shake") == 0)
-        || (strcmp(modify->fix[i]->style,"rattle") == 0))
+    if (utils::strmatch(modify->fix[i]->style,"^shake")
+        || utils::strmatch(modify->fix[i]->style,"^rattle"))
       bond_off = angle_off = 1;
   if (force->bond && force->bond_match("quartic")) bond_off = 1;
 
diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp
index 244dccda12..282c855249 100644
--- a/src/pair_coul_streitz.cpp
+++ b/src/pair_coul_streitz.cpp
@@ -219,12 +219,6 @@ void PairCoulStreitz::init_style()
       error->all(FLERR,"Pair style requires a KSpace style");
     g_ewald = force->kspace->g_ewald;
   }
-
-  // ptr to QEQ fix
-  //for (i = 0; i < modify->nfix; i++)
-  //  if (strcmp(modify->fix[i]->style,"qeq") == 0) break;
-  //if (i < modify->nfix) fixqeq = (FixQEQ *) modify->fix[i];
-  //else fixqeq = NULL;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/velocity.cpp b/src/velocity.cpp
index 32b08708cf..95d820cc22 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -112,7 +112,7 @@ void Velocity::command(int narg, char **arg)
 
   int initcomm = 0;
   if (style == ZERO && rfix >= 0 &&
-      strcmp(modify->fix[rfix]->style,"rigid/small") == 0) initcomm = 1;
+      utils::strmatch(modify->fix[rfix]->style,"^rigid/small")) initcomm = 1;
   if ((style == CREATE || style == SET) && temperature &&
       strcmp(temperature->style,"temp/cs") == 0) initcomm = 1;
 

From 8fed39d7262ff79fc8086cb1dac26d359217e4b6 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Fri, 7 Jun 2019 12:16:01 -0400
Subject: [PATCH 182/760] Move CMake documentation build section into its own
 file

---
 cmake/CMakeLists.txt              | 60 +------------------------------
 cmake/Modules/Documentation.cmake | 59 ++++++++++++++++++++++++++++++
 2 files changed, 60 insertions(+), 59 deletions(-)
 create mode 100644 cmake/Modules/Documentation.cmake

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 911b6f0f15..9154af7674 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -1544,65 +1544,7 @@ if(BUILD_EXE)
 
 endif()
 
-###############################################################################
-# Build documentation
-###############################################################################
-option(BUILD_DOC "Build LAMMPS documentation" OFF)
-if(BUILD_DOC)
-  include(ProcessorCount)
-  ProcessorCount(NPROCS)
-  find_package(PythonInterp 3 REQUIRED)
-
-  set(VIRTUALENV ${PYTHON_EXECUTABLE} -m virtualenv)
-
-  file(GLOB DOC_SOURCES ${LAMMPS_DOC_DIR}/src/[^.]*.txt)
-  file(GLOB PDF_EXTRA_SOURCES ${LAMMPS_DOC_DIR}/src/lammps_commands*.txt ${LAMMPS_DOC_DIR}/src/lammps_support.txt ${LAMMPS_DOC_DIR}/src/lammps_tutorials.txt)
-  list(REMOVE_ITEM DOC_SOURCES ${PDF_EXTRA_SOURCES})
-
-  add_custom_command(
-    OUTPUT docenv
-    COMMAND ${VIRTUALENV} docenv
-  )
-
-  set(DOCENV_BINARY_DIR ${CMAKE_BINARY_DIR}/docenv/bin)
-
-  add_custom_command(
-    OUTPUT requirements.txt
-    DEPENDS docenv
-    COMMAND ${CMAKE_COMMAND} -E copy ${LAMMPS_DOC_DIR}/utils/requirements.txt requirements.txt
-    COMMAND ${DOCENV_BINARY_DIR}/pip install -r requirements.txt --upgrade
-    COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters
-  )
-
-  set(RST_FILES "")
-  set(RST_DIR ${CMAKE_BINARY_DIR}/rst)
-  file(MAKE_DIRECTORY ${RST_DIR})
-  foreach(TXT_FILE ${DOC_SOURCES})
-    get_filename_component(FILENAME ${TXT_FILE} NAME_WE)
-    set(RST_FILE ${RST_DIR}/${FILENAME}.rst)
-    list(APPEND RST_FILES ${RST_FILE})
-    add_custom_command(
-      OUTPUT ${RST_FILE}
-      DEPENDS requirements.txt docenv ${TXT_FILE}
-      COMMAND ${DOCENV_BINARY_DIR}/txt2rst -o ${RST_DIR} ${TXT_FILE}
-    )
-  endforeach()
-
-  add_custom_command(
-    OUTPUT html
-    DEPENDS ${RST_FILES}
-    COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DOC_DIR}/src ${RST_DIR}
-    COMMAND ${DOCENV_BINARY_DIR}/sphinx-build -j ${NPROCS} -b html -c ${LAMMPS_DOC_DIR}/utils/sphinx-config -d ${CMAKE_BINARY_DIR}/doctrees ${RST_DIR} html
-  )
-
-  add_custom_target(
-    doc ALL
-    DEPENDS html
-    SOURCES ${LAMMPS_DOC_DIR}/utils/requirements.txt ${DOC_SOURCES}
-  )
-
-  install(DIRECTORY ${CMAKE_BINARY_DIR}/html DESTINATION ${CMAKE_INSTALL_DOCDIR})
-endif()
+include(Documentation)
 
 ###############################################################################
 # Install potential and force field files in data directory
diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake
new file mode 100644
index 0000000000..99f570820a
--- /dev/null
+++ b/cmake/Modules/Documentation.cmake
@@ -0,0 +1,59 @@
+###############################################################################
+# Build documentation
+###############################################################################
+option(BUILD_DOC "Build LAMMPS documentation" OFF)
+if(BUILD_DOC)
+  include(ProcessorCount)
+  ProcessorCount(NPROCS)
+  find_package(PythonInterp 3 REQUIRED)
+
+  set(VIRTUALENV ${PYTHON_EXECUTABLE} -m virtualenv)
+
+  file(GLOB DOC_SOURCES ${LAMMPS_DOC_DIR}/src/[^.]*.txt)
+  file(GLOB PDF_EXTRA_SOURCES ${LAMMPS_DOC_DIR}/src/lammps_commands*.txt ${LAMMPS_DOC_DIR}/src/lammps_support.txt ${LAMMPS_DOC_DIR}/src/lammps_tutorials.txt)
+  list(REMOVE_ITEM DOC_SOURCES ${PDF_EXTRA_SOURCES})
+
+  add_custom_command(
+    OUTPUT docenv
+    COMMAND ${VIRTUALENV} docenv
+  )
+
+  set(DOCENV_BINARY_DIR ${CMAKE_BINARY_DIR}/docenv/bin)
+
+  add_custom_command(
+    OUTPUT requirements.txt
+    DEPENDS docenv
+    COMMAND ${CMAKE_COMMAND} -E copy ${LAMMPS_DOC_DIR}/utils/requirements.txt requirements.txt
+    COMMAND ${DOCENV_BINARY_DIR}/pip install -r requirements.txt --upgrade
+    COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters
+  )
+
+  set(RST_FILES "")
+  set(RST_DIR ${CMAKE_BINARY_DIR}/rst)
+  file(MAKE_DIRECTORY ${RST_DIR})
+  foreach(TXT_FILE ${DOC_SOURCES})
+    get_filename_component(FILENAME ${TXT_FILE} NAME_WE)
+    set(RST_FILE ${RST_DIR}/${FILENAME}.rst)
+    list(APPEND RST_FILES ${RST_FILE})
+    add_custom_command(
+      OUTPUT ${RST_FILE}
+      DEPENDS requirements.txt docenv ${TXT_FILE}
+      COMMAND ${DOCENV_BINARY_DIR}/txt2rst -o ${RST_DIR} ${TXT_FILE}
+    )
+  endforeach()
+
+  add_custom_command(
+    OUTPUT html
+    DEPENDS ${RST_FILES}
+    COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DOC_DIR}/src ${RST_DIR}
+    COMMAND ${DOCENV_BINARY_DIR}/sphinx-build -j ${NPROCS} -b html -c ${LAMMPS_DOC_DIR}/utils/sphinx-config -d ${CMAKE_BINARY_DIR}/doctrees ${RST_DIR} html
+  )
+
+  add_custom_target(
+    doc ALL
+    DEPENDS html
+    SOURCES ${LAMMPS_DOC_DIR}/utils/requirements.txt ${DOC_SOURCES}
+  )
+
+  install(DIRECTORY ${CMAKE_BINARY_DIR}/html DESTINATION ${CMAKE_INSTALL_DOCDIR})
+endif()

From a7c02e699efcda4136c65c780e4b82f0c0c10732 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Fri, 7 Jun 2019 12:18:49 -0400
Subject: [PATCH 183/760] Move CMake utilities into LAMMPSUtils.cmake

---
 cmake/CMakeLists.txt            | 55 ++-------------------------------
 cmake/Modules/LAMMPSUtils.cmake | 52 +++++++++++++++++++++++++++++++
 2 files changed, 55 insertions(+), 52 deletions(-)
 create mode 100644 cmake/Modules/LAMMPSUtils.cmake

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 9154af7674..98d73e84e5 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -23,57 +23,13 @@ file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/[^.]*.cpp)
 file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
 list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES})
 
-# Utility functions
-function(list_to_bulletpoints result)
-    list(REMOVE_AT ARGV 0)
-    set(temp "")
-    foreach(item ${ARGV})
-        set(temp "${temp}* ${item}\n")
-    endforeach()
-    set(${result} "${temp}" PARENT_SCOPE)
-endfunction(list_to_bulletpoints)
+# Cmake modules/macros are in a subdirectory to keep this file cleaner
+set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/Modules)
 
-function(validate_option name values)
-    string(TOLOWER ${${name}} needle_lower)
-    string(TOUPPER ${${name}} needle_upper)
-    list(FIND ${values} ${needle_lower} IDX_LOWER)
-    list(FIND ${values} ${needle_upper} IDX_UPPER)
-    if(${IDX_LOWER} LESS 0 AND ${IDX_UPPER} LESS 0)
-        list_to_bulletpoints(POSSIBLE_VALUE_LIST ${${values}})
-        message(FATAL_ERROR "\n########################################################################\n"
-                            "Invalid value '${${name}}' for option ${name}\n"
-                            "\n"
-                            "Possible values are:\n"
-                            "${POSSIBLE_VALUE_LIST}"
-                            "########################################################################")
-    endif()
-endfunction(validate_option)
-
-function(get_lammps_version version_header variable)
-    file(READ ${version_header} line)
-    set(MONTHS x Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec)
-    string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\1" day "${line}")
-    string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\2" month "${line}")
-    string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\3" year "${line}")
-    string(STRIP ${day} day)
-    string(STRIP ${month} month)
-    string(STRIP ${year} year)
-    list(FIND MONTHS "${month}" month)
-    string(LENGTH ${day} day_length)
-    string(LENGTH ${month} month_length)
-    if(day_length EQUAL 1)
-        set(day "0${day}")
-    endif()
-    if(month_length EQUAL 1)
-        set(month "0${month}")
-    endif()
-    set(${variable} "${year}${month}${day}" PARENT_SCOPE)
-endfunction()
+include(LAMMPSUtils)
 
 get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION)
 
-# Cmake modules/macros are in a subdirectory to keep this file cleaner
-set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/Modules)
 
 include(PreventInSourceBuilds)
 
@@ -300,11 +256,6 @@ if(ENABLE_TESTING AND BUILD_EXE)
   endif()
 endif()
 
-macro(pkg_depends PKG1 PKG2)
-  if(PKG_${PKG1} AND NOT (PKG_${PKG2} OR BUILD_${PKG2}))
-    message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}")
-  endif()
-endmacro()
 
 # "hard" dependencies between packages resulting
 # in an error instead of skipping over files
diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
new file mode 100644
index 0000000000..ca9d3b72ca
--- /dev/null
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -0,0 +1,52 @@
+# Utility functions
+function(list_to_bulletpoints result)
+    list(REMOVE_AT ARGV 0)
+    set(temp "")
+    foreach(item ${ARGV})
+        set(temp "${temp}* ${item}\n")
+    endforeach()
+    set(${result} "${temp}" PARENT_SCOPE)
+endfunction(list_to_bulletpoints)
+
+function(validate_option name values)
+    string(TOLOWER ${${name}} needle_lower)
+    string(TOUPPER ${${name}} needle_upper)
+    list(FIND ${values} ${needle_lower} IDX_LOWER)
+    list(FIND ${values} ${needle_upper} IDX_UPPER)
+    if(${IDX_LOWER} LESS 0 AND ${IDX_UPPER} LESS 0)
+        list_to_bulletpoints(POSSIBLE_VALUE_LIST ${${values}})
+        message(FATAL_ERROR "\n########################################################################\n"
+                            "Invalid value '${${name}}' for option ${name}\n"
+                            "\n"
+                            "Possible values are:\n"
+                            "${POSSIBLE_VALUE_LIST}"
+                            "########################################################################")
+    endif()
+endfunction(validate_option)
+
+function(get_lammps_version version_header variable)
+    file(READ ${version_header} line)
+    set(MONTHS x Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec)
+    string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\1" day "${line}")
+    string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\2" month "${line}")
+    string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\3" year "${line}")
+    string(STRIP ${day} day)
+    string(STRIP ${month} month)
+    string(STRIP ${year} year)
+    list(FIND MONTHS "${month}" month)
+    string(LENGTH ${day} day_length)
+    string(LENGTH ${month} month_length)
+    if(day_length EQUAL 1)
+        set(day "0${day}")
+    endif()
+    if(month_length EQUAL 1)
+        set(month "0${month}")
+    endif()
+    set(${variable} "${year}${month}${day}" PARENT_SCOPE)
+endfunction()
+
+macro(pkg_depends PKG1 PKG2)
+  if(PKG_${PKG1} AND NOT (PKG_${PKG2} OR BUILD_${PKG2}))
+    message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}")
+  endif()
+endmacro()

From afab5ef30307afc264f390473b62b9b5b4669943 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Fri, 7 Jun 2019 12:24:35 -0400
Subject: [PATCH 184/760] Move CMake part on coverage into its own file

---
 cmake/CMakeLists.txt        | 29 +----------------------------
 cmake/Modules/Testing.cmake | 28 ++++++++++++++++++++++++++++
 2 files changed, 29 insertions(+), 28 deletions(-)
 create mode 100644 cmake/Modules/Testing.cmake

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 98d73e84e5..e8cb59fca7 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -1557,34 +1557,7 @@ if((BUILD_LIB AND BUILD_SHARED_LIBS) OR (PKG_PYTHON))
   endif()
 endif()
 
-###############################################################################
-# Testing
-#
-# Requires latest gcovr (for GCC 8.1 support):#
-# pip install git+https://github.com/gcovr/gcovr.git
-###############################################################################
-if(ENABLE_COVERAGE)
-    find_program(GCOVR_BINARY gcovr)
-    find_package_handle_standard_args(GCOVR DEFAULT_MSG GCOVR_BINARY)
-
-    if(GCOVR_FOUND)
-        get_filename_component(ABSOLUTE_LAMMPS_SOURCE_DIR ${LAMMPS_SOURCE_DIR} ABSOLUTE)
-
-        add_custom_target(
-            gen_coverage_xml
-            COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml
-            WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
-            COMMENT "Generating XML Coverage Report..."
-        )
-
-        add_custom_target(
-            gen_coverage_html
-            COMMAND ${GCOVR_BINARY} -s  --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.html
-            WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
-            COMMENT "Generating HTML Coverage Report..."
-        )
-    endif()
-endif()
+include(Testing)
 
 ###############################################################################
 # Print package summary
diff --git a/cmake/Modules/Testing.cmake b/cmake/Modules/Testing.cmake
new file mode 100644
index 0000000000..4bba4c59b7
--- /dev/null
+++ b/cmake/Modules/Testing.cmake
@@ -0,0 +1,28 @@
+###############################################################################
+# Testing
+#
+# Requires latest gcovr (for GCC 8.1 support):#
+# pip install git+https://github.com/gcovr/gcovr.git
+###############################################################################
+if(ENABLE_COVERAGE)
+    find_program(GCOVR_BINARY gcovr)
+    find_package_handle_standard_args(GCOVR DEFAULT_MSG GCOVR_BINARY)
+
+    if(GCOVR_FOUND)
+        get_filename_component(ABSOLUTE_LAMMPS_SOURCE_DIR ${LAMMPS_SOURCE_DIR} ABSOLUTE)
+
+        add_custom_target(
+            gen_coverage_xml
+            COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml
+            WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
+            COMMENT "Generating XML Coverage Report..."
+        )
+
+        add_custom_target(
+            gen_coverage_html
+            COMMAND ${GCOVR_BINARY} -s  --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.html
+            WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
+            COMMENT "Generating HTML Coverage Report..."
+        )
+    endif()
+endif()

From 4941f11ad4ab09748522ef6cba9d10c13600b976 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 7 Jun 2019 15:37:49 -0600
Subject: [PATCH 185/760] Remove unused tag

---
 src/KOKKOS/fix_qeq_reax_kokkos.h | 7 -------
 1 file changed, 7 deletions(-)

diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.h b/src/KOKKOS/fix_qeq_reax_kokkos.h
index d17ed350a9..d4132b47d2 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.h
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.h
@@ -34,9 +34,6 @@ struct TagSparseMatvec2 {};
 struct TagSparseMatvec3 {};
 struct TagZeroQGhosts{};
 
-template<int NEIGHFLAG>
-struct TagComputeHItem{};
-
 template<class DeviceType>
 class FixQEqReaxKokkos : public FixQEqReax {
  public:
@@ -84,10 +81,6 @@ class FixQEqReaxKokkos : public FixQEqReax {
   KOKKOS_INLINE_FUNCTION
   void sparse33_item(int) const;
 
-  template<int NEIGHFLAG>
-  KOKKOS_INLINE_FUNCTION
-  void operator() (TagComputeHItem<NEIGHFLAG>, const typename Kokkos::TeamPolicy <DeviceType, TagComputeHItem<NEIGHFLAG> > ::member_type &team) const;
-
   typedef typename Kokkos::TeamPolicy <DeviceType, TagSparseMatvec1> ::member_type membertype1;
   KOKKOS_INLINE_FUNCTION
   void operator() (TagSparseMatvec1, const membertype1 &team) const;

From bd237a05b815721f21516441aaed229cef4c4c37 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 7 Jun 2019 15:46:04 -0600
Subject: [PATCH 186/760] Tweak scalar view allocation

---
 src/KOKKOS/fix_qeq_reax_kokkos.cpp | 17 +++++++++++------
 1 file changed, 11 insertions(+), 6 deletions(-)

diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index c7c109d8dd..4cc6d1f219 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -68,6 +68,8 @@ FixQEqReaxKokkos(LAMMPS *lmp, int narg, char **arg) :
   memory->destroy(s_hist);
   memory->destroy(t_hist);
   grow_arrays(atom->nmax);
+
+  d_mfill_offset = DAT::t_int_scalar("qeq/kk:mfill_offset");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -129,9 +131,6 @@ void FixQEqReaxKokkos<DeviceType>::init()
 
   init_shielding_k();
   init_hist();
-
-  k_mfill_offset = DAT::tdual_int_scalar("reax:k_mfill_offset");
-  d_mfill_offset = k_mfill_offset.view<DeviceType>(); 
 }
 
 /* ---------------------------------------------------------------------- */
@@ -218,16 +217,17 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
   copymode = 1;
 
   // allocate
+
   allocate_array();
 
   // get max number of neighbor
+
   if (!allocated_flag || update->ntimestep == neighbor->lastcall)
     allocate_matrix();
 
   // compute_H
-  k_mfill_offset.h_view() = 0;
-  k_mfill_offset.modify<LMPHostType>();
-  k_mfill_offset.sync<DeviceType>();
+
+  Kokkos::deep_copy(d_mfill_offset,0);
 
   int vector_length = 32;
   int atoms_per_team = 4;
@@ -250,6 +250,7 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
   }
 
   // init_matvec
+
   k_s_hist.template sync<DeviceType>();
   k_t_hist.template sync<DeviceType>();
   FixQEqReaxKokkosMatVecFunctor<DeviceType> matvec_functor(this);
@@ -279,12 +280,15 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
     ndup_o = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated> (d_o);
 
   // 1st cg solve over b_s, s
+
   cg_solve1();
 
   // 2nd cg solve over b_t, t
+
   cg_solve2();
 
   // calculate_Q();
+
   calculate_q();
   k_s_hist.template modify<DeviceType>();
   k_t_hist.template modify<DeviceType>();
@@ -295,6 +299,7 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
     allocated_flag = 1;
 
   // free duplicated memory
+
   if (need_dup)
     dup_o = decltype(dup_o)();
 }

From 73fa8d405577ed9ad3d88f5951015d1ed62864ea Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 7 Jun 2019 16:30:02 -0600
Subject: [PATCH 187/760] Rename Kokkos variables

---
 src/KOKKOS/kokkos.cpp                | 32 ++++++++++++++--------------
 src/KOKKOS/kokkos.h                  |  2 +-
 src/KOKKOS/neighbor_kokkos.cpp       |  2 +-
 src/KOKKOS/pair_exp6_rx_kokkos.cpp   | 14 ++++++------
 src/KOKKOS/pair_exp6_rx_kokkos.h     |  2 +-
 src/KOKKOS/pppm_kokkos.cpp           |  2 +-
 src/KOKKOS/rand_pool_wrap_kokkos.cpp |  4 ++--
 src/accelerator_kokkos.h             |  4 ++--
 src/comm.cpp                         |  2 +-
 src/finish.cpp                       |  6 +++---
 10 files changed, 35 insertions(+), 35 deletions(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index d6a67188bb..632a64cd78 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -78,9 +78,9 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   // process any command-line args that invoke Kokkos settings
 
-  ngpu = 0;
+  ngpus = 0;
   int device = 0;
-  num_threads = 1;
+  nthreads = 1;
   numa = 1;
 
   int iarg = 0;
@@ -96,7 +96,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       error->all(FLERR,"GPUs are requested but Kokkos has not been compiled for CUDA");
 #endif
       if (iarg+2 > narg) error->all(FLERR,"Invalid Kokkos command-line args");
-      ngpu = atoi(arg[iarg+1]);
+      ngpus = atoi(arg[iarg+1]);
 
       int skip_gpu = 9999;
       if (iarg+2 < narg && isdigit(arg[iarg+2][0])) {
@@ -108,23 +108,23 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       char *str;
       if ((str = getenv("SLURM_LOCALID"))) {
         int local_rank = atoi(str);
-        device = local_rank % ngpu;
+        device = local_rank % ngpus;
         if (device >= skip_gpu) device++;
       }
       if ((str = getenv("MV2_COMM_WORLD_LOCAL_RANK"))) {
         int local_rank = atoi(str);
-        device = local_rank % ngpu;
+        device = local_rank % ngpus;
         if (device >= skip_gpu) device++;
       }
       if ((str = getenv("OMPI_COMM_WORLD_LOCAL_RANK"))) {
         int local_rank = atoi(str);
-        device = local_rank % ngpu;
+        device = local_rank % ngpus;
         if (device >= skip_gpu) device++;
       }
 
     } else if (strcmp(arg[iarg],"t") == 0 ||
                strcmp(arg[iarg],"threads") == 0) {
-      num_threads = atoi(arg[iarg+1]);
+      nthreads = atoi(arg[iarg+1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"n") == 0 ||
@@ -138,12 +138,12 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   // initialize Kokkos
 
   if (me == 0) {
-    if (screen) fprintf(screen,"  will use up to %d GPU(s) per node\n",ngpu);
-    if (logfile) fprintf(logfile,"  will use up to %d GPU(s) per node\n",ngpu);
+    if (screen) fprintf(screen,"  will use up to %d GPU(s) per node\n",ngpus);
+    if (logfile) fprintf(logfile,"  will use up to %d GPU(s) per node\n",ngpus);
   }
 
 #ifdef KOKKOS_ENABLE_CUDA
-  if (ngpu <= 0)
+  if (ngpus <= 0)
     error->all(FLERR,"Kokkos has been compiled for CUDA but no GPUs are requested");
 
   // check and warn about GPU-direct availability when using multiple MPI tasks
@@ -167,14 +167,14 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 #endif
 
 #ifndef KOKKOS_ENABLE_SERIAL
-  if (num_threads == 1)
+  if (nthreads == 1)
     error->warning(FLERR,"When using a single thread, the Kokkos Serial backend "
                          "(i.e. Makefile.kokkos_mpi_only) gives better performance "
                          "than the OpenMP backend");
 #endif
 
   Kokkos::InitArguments args;
-  args.num_threads = num_threads;
+  args.num_threads = nthreads;
   args.num_numa = numa;
   args.device_id = device;
 
@@ -184,7 +184,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   binsize = 0.0;
   gpu_direct_flag = 1;
-  if (ngpu > 0) {
+  if (ngpus > 0) {
     neighflag = FULL;
     neighflag_qeq = FULL;
     neighflag_qeq_set = 0;
@@ -192,7 +192,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0;
     exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
   } else {
-    if (num_threads > 1) {
+    if (nthreads > 1) {
       neighflag = HALFTHREAD;
       neighflag_qeq = HALFTHREAD;
     } else {
@@ -236,7 +236,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
       if (strcmp(arg[iarg+1],"full") == 0) neighflag = FULL;
       else if (strcmp(arg[iarg+1],"half") == 0) {
-        if (num_threads > 1 || ngpu > 0)
+        if (nthreads > 1 || ngpus > 0)
           neighflag = HALFTHREAD;
         else
           neighflag = HALF;
@@ -248,7 +248,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
       if (strcmp(arg[iarg+1],"full") == 0) neighflag_qeq = FULL;
       else if (strcmp(arg[iarg+1],"half") == 0) {
-        if (num_threads > 1 || ngpu > 0)
+        if (nthreads > 1 || ngpus > 0)
           neighflag_qeq = HALFTHREAD;
         else
           neighflag_qeq = HALF;
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index 74a10883f6..a0d0163b46 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -32,7 +32,7 @@ class KokkosLMP : protected Pointers {
   int exchange_comm_on_host;
   int forward_comm_on_host;
   int reverse_comm_on_host;
-  int num_threads,ngpu;
+  int nthreads,ngpus;
   int numa;
   int auto_sync;
   int gpu_direct_flag;
diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp
index 7aaeda4b37..e912956a3f 100644
--- a/src/KOKKOS/neighbor_kokkos.cpp
+++ b/src/KOKKOS/neighbor_kokkos.cpp
@@ -362,7 +362,7 @@ void NeighborKokkos::modify_mol_intra_grow_kokkos(){
 
 /* ---------------------------------------------------------------------- */
 void NeighborKokkos::set_binsize_kokkos() {
-  if (!binsizeflag && lmp->kokkos->ngpu > 0) {
+  if (!binsizeflag && lmp->kokkos->ngpus > 0) {
     binsize_user = cutneighmax;
     binsizeflag = 1;
   }
diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
index 0a6372fdf8..2c21d7d6d7 100644
--- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
@@ -310,12 +310,12 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
 #else // No atomics
 
-  num_threads = lmp->kokkos->num_threads;
+  nthreads = lmp->kokkos->nthreads;
   int nmax = f.extent(0);
   if (nmax > t_f.extent(1)) {
-    t_f = t_f_array_thread("pair_exp6_rx:t_f",num_threads,nmax);
-    t_uCG = t_efloat_1d_thread("pair_exp6_rx:t_uCG",num_threads,nmax);
-    t_uCGnew = t_efloat_1d_thread("pair_exp6_rx:t_UCGnew",num_threads,nmax);
+    t_f = t_f_array_thread("pair_exp6_rx:t_f",nthreads,nmax);
+    t_uCG = t_efloat_1d_thread("pair_exp6_rx:t_uCG",nthreads,nmax);
+    t_uCGnew = t_efloat_1d_thread("pair_exp6_rx:t_UCGnew",nthreads,nmax);
   }
 
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairExp6rxZeroDupViews>(0,nmax),*this);
@@ -1642,7 +1642,7 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxComputeNoAtomics<NEIG
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCollapseDupViews, const int &i) const {
-  for (int n = 0; n < num_threads; n++) {
+  for (int n = 0; n < nthreads; n++) {
     f(i,0) += t_f(n,i,0);
     f(i,1) += t_f(n,i,1);
     f(i,2) += t_f(n,i,2);
@@ -1654,7 +1654,7 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCollapseDupViews, con
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxZeroDupViews, const int &i) const {
-  for (int n = 0; n < num_threads; n++) {
+  for (int n = 0; n < nthreads; n++) {
     t_f(n,i,0) = 0.0;
     t_f(n,i,1) = 0.0;
     t_f(n,i,2) = 0.0;
@@ -2105,7 +2105,7 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeights(int id,double &epsilon1,doub
 void partition_range( const int begin, const int end, int &thread_begin, int &thread_end, const int chunkSize = 1)
 {
    int threadId = omp_get_thread_num();
-   int nThreads = omp_get_num_threads();
+   int nThreads = omp_get_nthreads();
 
    const int len = end - begin;
    const int nBlocks = (len + (chunkSize - 1)) / chunkSize;
diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h
index 5e44048ae2..f3801db631 100644
--- a/src/KOKKOS/pair_exp6_rx_kokkos.h
+++ b/src/KOKKOS/pair_exp6_rx_kokkos.h
@@ -145,7 +145,7 @@ class PairExp6rxKokkos : public PairExp6rx {
   int eflag,vflag;
   int nlocal,newton_pair,neighflag;
   double special_lj[4];
-  int num_threads,ntypes;
+  int nthreads,ntypes;
 
   typename AT::t_x_array_randomread x;
   typename AT::t_f_array f;
diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp
index c233ca6264..7c01adc510 100644
--- a/src/KOKKOS/pppm_kokkos.cpp
+++ b/src/KOKKOS/pppm_kokkos.cpp
@@ -1656,7 +1656,7 @@ void PPPMKokkos<DeviceType>::make_rho()
   iy = nyhi_out-nylo_out + 1;
 
   copymode = 1;
-  Kokkos::TeamPolicy<DeviceType, TagPPPM_make_rho> config(lmp->kokkos->num_threads,1);
+  Kokkos::TeamPolicy<DeviceType, TagPPPM_make_rho> config(lmp->kokkos->nthreads,1);
   Kokkos::parallel_for(config,*this);
   copymode = 0;
 #endif
diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.cpp b/src/KOKKOS/rand_pool_wrap_kokkos.cpp
index 39b91f1600..51ebcb154e 100644
--- a/src/KOKKOS/rand_pool_wrap_kokkos.cpp
+++ b/src/KOKKOS/rand_pool_wrap_kokkos.cpp
@@ -25,7 +25,7 @@ using namespace LAMMPS_NS;
 RandPoolWrap::RandPoolWrap(int, LAMMPS *lmp) : Pointers(lmp)
 {
   random_thr =  NULL;
-  nthreads = lmp->kokkos->num_threads;
+  nthreads = lmp->kokkos->nthreads;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -59,7 +59,7 @@ void RandPoolWrap::init(RanMars* random, int seed)
   // allocate pool of RNGs
   // generate a random number generator instance for
   // all threads != 0. make sure we use unique seeds.
-  nthreads = lmp->kokkos->num_threads;
+  nthreads = lmp->kokkos->nthreads;
   random_thr = new RanMars*[nthreads];
   for (int tid = 1; tid < nthreads; ++tid) {
     random_thr[tid] = new RanMars(lmp, seed + comm->me
diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h
index e64bde24be..74bd470572 100644
--- a/src/accelerator_kokkos.h
+++ b/src/accelerator_kokkos.h
@@ -50,8 +50,8 @@ namespace LAMMPS_NS {
 class KokkosLMP {
  public:
   int kokkos_exists;
-  int num_threads;
-  int ngpu;
+  int nthreads;
+  int ngpus;
   int numa;
 
   KokkosLMP(class LAMMPS *, int, char **) {kokkos_exists = 0;}
diff --git a/src/comm.cpp b/src/comm.cpp
index 30fd7c243e..052de93793 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -81,7 +81,7 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
   nthreads = 1;
 #ifdef _OPENMP
   if (lmp->kokkos) {
-    nthreads = lmp->kokkos->num_threads * lmp->kokkos->numa;
+    nthreads = lmp->kokkos->nthreads * lmp->kokkos->numa;
   } else if (getenv("OMP_NUM_THREADS") == NULL) {
     nthreads = 1;
     if (me == 0)
diff --git a/src/finish.cpp b/src/finish.cpp
index 9ad8b44927..1baa6d6fda 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -176,9 +176,9 @@ void Finish::end(int flag)
           const char fmt2[] =
             "%.1f%% CPU use with %d MPI tasks x %d OpenMP threads\n";
           if (screen) fprintf(screen,fmt2,cpu_loop,nprocs,
-                              lmp->kokkos->num_threads);
+                              lmp->kokkos->nthreads);
           if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs,
-                               lmp->kokkos->num_threads);
+                               lmp->kokkos->nthreads);
         } else {
 #if defined(_OPENMP)
           const char fmt2[] =
@@ -579,7 +579,7 @@ void Finish::end(int flag)
   }
 #endif
 
-  if (lmp->kokkos && lmp->kokkos->ngpu > 0)
+  if (lmp->kokkos && lmp->kokkos->ngpus > 0)
     if (const char* env_clb = getenv("CUDA_LAUNCH_BLOCKING"))
       if (!(strcmp(env_clb,"1") == 0)) {
         error->warning(FLERR,"Timing breakdown may not be accurate "

From 85999fc4a7a8060b974e93b54486e60110ad2baa Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 7 Jun 2019 16:31:31 -0600
Subject: [PATCH 188/760] Restore original compute_h in fix_qeq_reax_kokkos

---
 src/KOKKOS/fix_qeq_reax_kokkos.cpp | 104 ++++++++++++++++++++++++-----
 src/KOKKOS/fix_qeq_reax_kokkos.h   |  15 ++++-
 2 files changed, 100 insertions(+), 19 deletions(-)

diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index 4cc6d1f219..1351c2138d 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -227,26 +227,32 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
 
   // compute_H
 
-  Kokkos::deep_copy(d_mfill_offset,0);
+  if (lmp->kokkos->ngpus == 0) { // CPU
+    if (neighflag == FULL) {
+      FixQEqReaxKokkosComputeHFunctor<DeviceType, FULL> computeH_functor(this);
+      Kokkos::parallel_scan(inum,computeH_functor);
+    } else { // HALF and HALFTHREAD are the same
+      FixQEqReaxKokkosComputeHFunctor<DeviceType, HALF> computeH_functor(this);
+      Kokkos::parallel_scan(inum,computeH_functor);
+    }
+  } else { // GPU, use teams
+    Kokkos::deep_copy(d_mfill_offset,0);
 
-  int vector_length = 32;
-  int atoms_per_team = 4;
-  int num_teams = inum / atoms_per_team + (inum % atoms_per_team ? 1 : 0);
+    int vector_length = 32;
+    int atoms_per_team = 4;
+    int num_teams = inum / atoms_per_team + (inum % atoms_per_team ? 1 : 0);
 
-  Kokkos::TeamPolicy<DeviceType> policy(num_teams, atoms_per_team,
-                                        vector_length);
-  if (neighflag == FULL) {
-    FixQEqReaxKokkosComputeHFunctor<DeviceType, FULL> computeH_functor(
-        this, atoms_per_team, vector_length);
-    Kokkos::parallel_for(policy, computeH_functor);
-  } else if (neighflag == HALF) {
-    FixQEqReaxKokkosComputeHFunctor<DeviceType, HALF> computeH_functor(
-        this, atoms_per_team, vector_length);
-    Kokkos::parallel_for(policy, computeH_functor);
-  } else {
-    FixQEqReaxKokkosComputeHFunctor<DeviceType, HALFTHREAD> computeH_functor(
-        this, atoms_per_team, vector_length);
-    Kokkos::parallel_for(policy, computeH_functor);
+    Kokkos::TeamPolicy<DeviceType> policy(num_teams, atoms_per_team,
+                                          vector_length);
+    if (neighflag == FULL) {
+      FixQEqReaxKokkosComputeHFunctor<DeviceType, FULL> computeH_functor(
+          this, atoms_per_team, vector_length);
+      Kokkos::parallel_for(policy, computeH_functor);
+    } else { // HALF and HALFTHREAD are the same
+      FixQEqReaxKokkosComputeHFunctor<DeviceType, HALF> computeH_functor(
+          this, atoms_per_team, vector_length);
+      Kokkos::parallel_for(policy, computeH_functor);
+    }
   }
 
   // init_matvec
@@ -401,6 +407,68 @@ void FixQEqReaxKokkos<DeviceType>::zero_item(int ii) const
 
 /* ---------------------------------------------------------------------- */
 
+template<class DeviceType>
+template <int NEIGHFLAG>
+KOKKOS_INLINE_FUNCTION
+void FixQEqReaxKokkos<DeviceType>::compute_h_item(int ii, int &m_fill, const bool &final) const
+{
+  const int i = d_ilist[ii];
+  int j,jj,jtype;
+
+  if (mask[i] & groupbit) {
+
+    const X_FLOAT xtmp = x(i,0);
+    const X_FLOAT ytmp = x(i,1);
+    const X_FLOAT ztmp = x(i,2);
+    const int itype = type(i);
+    const tagint itag = tag(i);
+    const int jnum = d_numneigh[i];
+    if (final)
+      d_firstnbr[i] = m_fill;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = d_neighbors(i,jj);
+      j &= NEIGHMASK;
+      jtype = type(j);
+
+      const X_FLOAT delx = x(j,0) - xtmp;
+      const X_FLOAT dely = x(j,1) - ytmp;
+      const X_FLOAT delz = x(j,2) - ztmp;
+
+      if (NEIGHFLAG != FULL) {
+        // skip half of the interactions
+        const tagint jtag = tag(j);
+        if (j >= nlocal) {
+          if (itag > jtag) {
+            if ((itag+jtag) % 2 == 0) continue;
+          } else if (itag < jtag) {
+            if ((itag+jtag) % 2 == 1) continue;
+          } else {
+            if (x(j,2) < ztmp) continue;
+            if (x(j,2) == ztmp && x(j,1)  < ytmp) continue;
+            if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) continue;
+          }
+        }
+      }
+
+      const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+      if (rsq > cutsq) continue;
+
+      if (final) {
+        const F_FLOAT r = sqrt(rsq);
+        d_jlist(m_fill) = j;
+        const F_FLOAT shldij = d_shield(itype,jtype);
+        d_val(m_fill) = calculate_H_k(r,shldij);
+      }
+      m_fill++;
+    }
+    if (final)
+      d_numnbrs[i] = m_fill - d_firstnbr[i];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 // Calculate Qeq matrix H where H is a sparse matrix and H[i][j] represents the electrostatic interaction coefficients on atom-i with atom-j
 // d_val     - contains the non-zero entries of sparse matrix H
 // d_numnbrs - d_numnbrs[i] contains the # of non-zero entries in the i-th row of H (which also represents the # of neighbor atoms with electrostatic interaction coefficients with atom-i)
diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.h b/src/KOKKOS/fix_qeq_reax_kokkos.h
index d4132b47d2..cd69aa9283 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.h
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.h
@@ -53,6 +53,10 @@ class FixQEqReaxKokkos : public FixQEqReax {
   KOKKOS_INLINE_FUNCTION
   void zero_item(int) const;
 
+  template<int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void compute_h_item(int, int &, const bool &) const;
+
   template<int NEIGHFLAG>
   KOKKOS_INLINE_FUNCTION
   void compute_h_team(const typename Kokkos::TeamPolicy <DeviceType> ::member_type &team, int, int) const;
@@ -151,7 +155,6 @@ class FixQEqReaxKokkos : public FixQEqReax {
   int allocated_flag;
   int need_dup;
 
-  DAT::tdual_int_scalar k_mfill_offset;
   typename AT::t_int_scalar d_mfill_offset;
 
   typedef Kokkos::DualView<int***,DeviceType> tdual_int_1d;
@@ -254,9 +257,14 @@ struct FixQEqReaxKokkosMatVecFunctor  {
 template <class DeviceType, int NEIGHFLAG>
 struct FixQEqReaxKokkosComputeHFunctor {
   int atoms_per_team, vector_length;
+  typedef int value_type;
   typedef Kokkos::ScratchMemorySpace<DeviceType> scratch_space;
   FixQEqReaxKokkos<DeviceType> c;
 
+  FixQEqReaxKokkosComputeHFunctor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
+    c.cleanup_copy();
+  };
+
   FixQEqReaxKokkosComputeHFunctor(FixQEqReaxKokkos<DeviceType> *c_ptr,
                                   int _atoms_per_team, int _vector_length)
       : c(*c_ptr), atoms_per_team(_atoms_per_team),
@@ -264,6 +272,11 @@ struct FixQEqReaxKokkosComputeHFunctor {
     c.cleanup_copy();
   };
 
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int ii, int &m_fill, const bool &final) const {
+    c.template compute_h_item<NEIGHFLAG>(ii,m_fill,final);
+  }
+
   KOKKOS_INLINE_FUNCTION
   void operator()(
       const typename Kokkos::TeamPolicy<DeviceType>::member_type &team) const {

From 9e3dc26599471ce9eae4a92a8207d1db540f1dd0 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 7 Jun 2019 16:40:29 -0600
Subject: [PATCH 189/760] Fix name in pair_exp6_rx_kokkos

---
 src/KOKKOS/pair_exp6_rx_kokkos.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
index 2c21d7d6d7..3a857a6485 100644
--- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
@@ -2105,7 +2105,7 @@ void PairExp6rxKokkos<DeviceType>::getMixingWeights(int id,double &epsilon1,doub
 void partition_range( const int begin, const int end, int &thread_begin, int &thread_end, const int chunkSize = 1)
 {
    int threadId = omp_get_thread_num();
-   int nThreads = omp_get_nthreads();
+   int nThreads = omp_get_num_threads();
 
    const int len = end - begin;
    const int nBlocks = (len + (chunkSize - 1)) / chunkSize;

From 31dc5dbb51ed84610fd38a6e7a3c4a7441eba39c Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 7 Jun 2019 17:00:05 -0600
Subject: [PATCH 190/760] Fix variable type

---
 src/KOKKOS/fix_qeq_reax_kokkos.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index 1351c2138d..e3e3cfd5d2 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -69,7 +69,7 @@ FixQEqReaxKokkos(LAMMPS *lmp, int narg, char **arg) :
   memory->destroy(t_hist);
   grow_arrays(atom->nmax);
 
-  d_mfill_offset = DAT::t_int_scalar("qeq/kk:mfill_offset");
+  d_mfill_offset = typename AT::t_int_scalar("qeq/kk:mfill_offset");
 }
 
 /* ---------------------------------------------------------------------- */

From 239dfe163ccbaa8bb7c46a05b86d5e86de4d0e50 Mon Sep 17 00:00:00 2001
From: "Vishnu V. Krishnan" <vishnugb@gmail.com>
Date: Sat, 8 Jun 2019 17:11:20 +0530
Subject: [PATCH 191/760] Simplify vim-files Resolves #1500

---
 tools/vim/README.txt   | 24 +++++++++++-------------
 tools/vim/filetype.vim |  4 ++++
 2 files changed, 15 insertions(+), 13 deletions(-)
 create mode 100644 tools/vim/filetype.vim

diff --git a/tools/vim/README.txt b/tools/vim/README.txt
index eb040aa4cd..578ff4945e 100644
--- a/tools/vim/README.txt
+++ b/tools/vim/README.txt
@@ -22,24 +22,22 @@ in the syntax file (lammps.vim). You can easily add new ones.
 
 (0) Create/edit ~/.vimrc to contain:
          syntax on
-(1) Create directories ~/.vim and ~/.vim/syntax
+(1) Create directories ~/.vim/syntax and ~/.vim/ftdetect
 (2) Copy lammps.vim to ~/.vim/syntax/lammps.vim
-(3) Create/edit ~/.vim/filetype.vim to contain
-
-" vim syntax highlight customizations
-if exists("did_load_filetypes")
- finish
-endif
-
-augroup filetypedetect
- au! BufRead,BufNewFile in.*           setfiletype lammps
- au! BufRead,BufNewFile *.lmp          setfiletype lammps
-augroup END
-(4) the end
+(3) Copy filetype.vim as ~/.vim/ftdetect/lammps.vim
 
 
 Gerolf Ziegenhain <gerolf@ziegenhain.com> 2007
 
+Distribution Packaging guidelines:
+==================================
+
+(0) Copy lammps.vim to ${VIMFILES}/syntax/lammps.vim
+(1) Copy filetype.vim as ${VIMFILES}/ftdetect/lammps.vim
+
+${VIMFILES} is typically /usr/share/vim/vimfiles
+Consult your packaging guidlines for exact location.
+
 ---------------
 
 updated by Sam Bateman, 11/2010
diff --git a/tools/vim/filetype.vim b/tools/vim/filetype.vim
new file mode 100644
index 0000000000..8bc2315144
--- /dev/null
+++ b/tools/vim/filetype.vim
@@ -0,0 +1,4 @@
+augroup filetypedetect
+ au! BufRead,BufNewFile in.*           setfiletype lammps
+ au! BufRead,BufNewFile *.lmp          setfiletype lammps
+augroup END

From 0908bd7aaf1a5e8142affdc40a6735352f8a3bf9 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 03:18:20 -0400
Subject: [PATCH 192/760] Move code coverage and testing into their own files

---
 cmake/CMakeLists.txt             | 48 +------------------------
 cmake/Modules/CodeCoverage.cmake | 28 +++++++++++++++
 cmake/Modules/Testing.cmake      | 62 +++++++++++++++++++++-----------
 3 files changed, 71 insertions(+), 67 deletions(-)
 create mode 100644 cmake/Modules/CodeCoverage.cmake

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index e8cb59fca7..94dd4f8015 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -208,53 +208,6 @@ endif()
 
 option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)
 
-option(ENABLE_TESTING "Enable testing" OFF)
-if(ENABLE_TESTING AND BUILD_EXE)
-  enable_testing()
-  option(LAMMPS_TESTING_SOURCE_DIR "Location of lammps-testing source directory" "")
-  option(LAMMPS_TESTING_GIT_TAG    "Git tag of lammps-testing" "master")
-  mark_as_advanced(LAMMPS_TESTING_SOURCE_DIR LAMMPS_TESTING_GIT_TAG)
-
-  if (CMAKE_VERSION VERSION_GREATER "3.10.3" AND NOT LAMMPS_TESTING_SOURCE_DIR)
-    include(FetchContent)
-
-    FetchContent_Declare(lammps-testing
-      GIT_REPOSITORY https://github.com/lammps/lammps-testing.git
-      GIT_TAG ${LAMMPS_TESTING_GIT_TAG}
-    )
-
-    FetchContent_GetProperties(lammps-testing)
-    if(NOT lammps-testing_POPULATED)
-      message(STATUS "Downloading tests...")
-      FetchContent_Populate(lammps-testing)
-    endif()
-
-    set(LAMMPS_TESTING_SOURCE_DIR ${lammps-testing_SOURCE_DIR})
-  elseif(NOT LAMMPS_TESTING_SOURCE_DIR)
-    message(WARNING "Full test-suite requires CMake >= 3.11 or copy of\n"
-                    "https://github.com/lammps/lammps-testing in LAMMPS_TESTING_SOURCE_DIR")
-  endif()
-
-  if(EXISTS ${LAMMPS_TESTING_SOURCE_DIR})
-    message(STATUS "Running test discovery...")
-
-    file(GLOB_RECURSE TEST_SCRIPTS ${LAMMPS_TESTING_SOURCE_DIR}/tests/core/*/in.*)
-    foreach(script_path ${TEST_SCRIPTS})
-      get_filename_component(TEST_NAME ${script_path} EXT)
-      get_filename_component(SCRIPT_NAME ${script_path} NAME)
-      get_filename_component(PARENT_DIR ${script_path} DIRECTORY)
-      string(SUBSTRING ${TEST_NAME} 1 -1 TEST_NAME)
-      string(REPLACE "-" "_" TEST_NAME ${TEST_NAME})
-      string(REPLACE "+" "_" TEST_NAME ${TEST_NAME})
-      set(TEST_NAME "test_core_${TEST_NAME}_serial")
-      add_test(${TEST_NAME} ${CMAKE_BINARY_DIR}/${LAMMPS_BINARY} -in ${SCRIPT_NAME})
-      set_tests_properties(${TEST_NAME} PROPERTIES WORKING_DIRECTORY ${PARENT_DIR})
-    endforeach()
-    list(LENGTH TEST_SCRIPTS NUM_TESTS)
-
-    message(STATUS "Found ${NUM_TESTS} tests.")
-  endif()
-endif()
 
 
 # "hard" dependencies between packages resulting
@@ -1558,6 +1511,7 @@ if((BUILD_LIB AND BUILD_SHARED_LIBS) OR (PKG_PYTHON))
 endif()
 
 include(Testing)
+include(CodeCoverage)
 
 ###############################################################################
 # Print package summary
diff --git a/cmake/Modules/CodeCoverage.cmake b/cmake/Modules/CodeCoverage.cmake
new file mode 100644
index 0000000000..d018db43d9
--- /dev/null
+++ b/cmake/Modules/CodeCoverage.cmake
@@ -0,0 +1,28 @@
+###############################################################################
+# Coverage
+#
+# Requires latest gcovr (for GCC 8.1 support):#
+# pip install git+https://github.com/gcovr/gcovr.git
+###############################################################################
+if(ENABLE_COVERAGE)
+    find_program(GCOVR_BINARY gcovr)
+    find_package_handle_standard_args(GCOVR DEFAULT_MSG GCOVR_BINARY)
+
+    if(GCOVR_FOUND)
+        get_filename_component(ABSOLUTE_LAMMPS_SOURCE_DIR ${LAMMPS_SOURCE_DIR} ABSOLUTE)
+
+        add_custom_target(
+            gen_coverage_xml
+            COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml
+            WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
+            COMMENT "Generating XML Coverage Report..."
+        )
+
+        add_custom_target(
+            gen_coverage_html
+            COMMAND ${GCOVR_BINARY} -s  --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.html
+            WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
+            COMMENT "Generating HTML Coverage Report..."
+        )
+    endif()
+endif()
diff --git a/cmake/Modules/Testing.cmake b/cmake/Modules/Testing.cmake
index 4bba4c59b7..cac1dd851e 100644
--- a/cmake/Modules/Testing.cmake
+++ b/cmake/Modules/Testing.cmake
@@ -1,28 +1,50 @@
 ###############################################################################
 # Testing
-#
-# Requires latest gcovr (for GCC 8.1 support):#
-# pip install git+https://github.com/gcovr/gcovr.git
 ###############################################################################
-if(ENABLE_COVERAGE)
-    find_program(GCOVR_BINARY gcovr)
-    find_package_handle_standard_args(GCOVR DEFAULT_MSG GCOVR_BINARY)
+option(ENABLE_TESTING "Enable testing" OFF)
+if(ENABLE_TESTING AND BUILD_EXE)
+  enable_testing()
+  option(LAMMPS_TESTING_SOURCE_DIR "Location of lammps-testing source directory" "")
+  option(LAMMPS_TESTING_GIT_TAG    "Git tag of lammps-testing" "master")
+  mark_as_advanced(LAMMPS_TESTING_SOURCE_DIR LAMMPS_TESTING_GIT_TAG)
 
-    if(GCOVR_FOUND)
-        get_filename_component(ABSOLUTE_LAMMPS_SOURCE_DIR ${LAMMPS_SOURCE_DIR} ABSOLUTE)
+  if (CMAKE_VERSION VERSION_GREATER "3.10.3" AND NOT LAMMPS_TESTING_SOURCE_DIR)
+    include(FetchContent)
 
-        add_custom_target(
-            gen_coverage_xml
-            COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml
-            WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
-            COMMENT "Generating XML Coverage Report..."
-        )
+    FetchContent_Declare(lammps-testing
+      GIT_REPOSITORY https://github.com/lammps/lammps-testing.git
+      GIT_TAG ${LAMMPS_TESTING_GIT_TAG}
+    )
 
-        add_custom_target(
-            gen_coverage_html
-            COMMAND ${GCOVR_BINARY} -s  --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.html
-            WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
-            COMMENT "Generating HTML Coverage Report..."
-        )
+    FetchContent_GetProperties(lammps-testing)
+    if(NOT lammps-testing_POPULATED)
+      message(STATUS "Downloading tests...")
+      FetchContent_Populate(lammps-testing)
     endif()
+
+    set(LAMMPS_TESTING_SOURCE_DIR ${lammps-testing_SOURCE_DIR})
+  elseif(NOT LAMMPS_TESTING_SOURCE_DIR)
+    message(WARNING "Full test-suite requires CMake >= 3.11 or copy of\n"
+                    "https://github.com/lammps/lammps-testing in LAMMPS_TESTING_SOURCE_DIR")
+  endif()
+
+  if(EXISTS ${LAMMPS_TESTING_SOURCE_DIR})
+    message(STATUS "Running test discovery...")
+
+    file(GLOB_RECURSE TEST_SCRIPTS ${LAMMPS_TESTING_SOURCE_DIR}/tests/core/*/in.*)
+    foreach(script_path ${TEST_SCRIPTS})
+      get_filename_component(TEST_NAME ${script_path} EXT)
+      get_filename_component(SCRIPT_NAME ${script_path} NAME)
+      get_filename_component(PARENT_DIR ${script_path} DIRECTORY)
+      string(SUBSTRING ${TEST_NAME} 1 -1 TEST_NAME)
+      string(REPLACE "-" "_" TEST_NAME ${TEST_NAME})
+      string(REPLACE "+" "_" TEST_NAME ${TEST_NAME})
+      set(TEST_NAME "test_core_${TEST_NAME}_serial")
+      add_test(${TEST_NAME} ${CMAKE_BINARY_DIR}/${LAMMPS_BINARY} -in ${SCRIPT_NAME})
+      set_tests_properties(${TEST_NAME} PROPERTIES WORKING_DIRECTORY ${PARENT_DIR})
+    endforeach()
+    list(LENGTH TEST_SCRIPTS NUM_TESTS)
+
+    message(STATUS "Found ${NUM_TESTS} tests.")
+  endif()
 endif()

From ca1445788ef2cb559f65173267f64475f85b3cdd Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 03:23:23 -0400
Subject: [PATCH 193/760] Move CMake configuration of VORONOI package into its
 own file

---
 cmake/CMakeLists.txt                 | 39 +---------------------------
 cmake/Modules/Packages/VORONOI.cmake | 38 +++++++++++++++++++++++++++
 2 files changed, 39 insertions(+), 38 deletions(-)
 create mode 100644 cmake/Modules/Packages/VORONOI.cmake

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 94dd4f8015..b7a2e1d201 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -355,44 +355,7 @@ else()
   set(CUDA_REQUEST_PIC)
 endif()
 
-if(PKG_VORONOI)
-  find_package(VORO)
-  if(VORO_FOUND)
-    set(DOWNLOAD_VORO_DEFAULT OFF)
-  else()
-    set(DOWNLOAD_VORO_DEFAULT ON)
-  endif()
-  option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" ${DOWNLOAD_VORO_DEFAULT})
-  if(DOWNLOAD_VORO)
-    message(STATUS "Voro++ download requested - we will build our own")
-    include(ExternalProject)
-
-    if(BUILD_SHARED_LIBS)
-      set(VORO_BUILD_CFLAGS "${CMAKE_SHARED_LIBRARY_CXX_FLAGS} ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
-    else()
-      set(VORO_BUILD_CFLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
-    endif()
-    string(APPEND VORO_BUILD_CFLAGS ${CMAKE_CXX_FLAGS})
-    set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS})
-
-    ExternalProject_Add(voro_build
-      URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz
-      URL_MD5 2338b824c3b7b25590e18e8df5d68af9
-      CONFIGURE_COMMAND "" BUILD_COMMAND make ${VORO_BUILD_OPTIONS} BUILD_IN_SOURCE 1 INSTALL_COMMAND ""
-      )
-    ExternalProject_get_property(voro_build SOURCE_DIR)
-    set(VORO_LIBRARIES ${SOURCE_DIR}/src/libvoro++.a)
-    set(VORO_INCLUDE_DIRS ${SOURCE_DIR}/src)
-    list(APPEND LAMMPS_DEPS voro_build)
-  else()
-    find_package(VORO)
-    if(NOT VORO_FOUND)
-      message(FATAL_ERROR "Voro++ library not found. Help CMake to find it by setting VORO_LIBRARY and VORO_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it")
-    endif()
-  endif()
-  include_directories(${VORO_INCLUDE_DIRS})
-  list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES})
-endif()
+include(Packages/VORONOI)
 
 if(PKG_LATTE)
   find_package(LATTE)
diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake
new file mode 100644
index 0000000000..df4551b6e7
--- /dev/null
+++ b/cmake/Modules/Packages/VORONOI.cmake
@@ -0,0 +1,38 @@
+if(PKG_VORONOI)
+  find_package(VORO)
+  if(VORO_FOUND)
+    set(DOWNLOAD_VORO_DEFAULT OFF)
+  else()
+    set(DOWNLOAD_VORO_DEFAULT ON)
+  endif()
+  option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" ${DOWNLOAD_VORO_DEFAULT})
+  if(DOWNLOAD_VORO)
+    message(STATUS "Voro++ download requested - we will build our own")
+    include(ExternalProject)
+
+    if(BUILD_SHARED_LIBS)
+      set(VORO_BUILD_CFLAGS "${CMAKE_SHARED_LIBRARY_CXX_FLAGS} ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
+    else()
+      set(VORO_BUILD_CFLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
+    endif()
+    string(APPEND VORO_BUILD_CFLAGS ${CMAKE_CXX_FLAGS})
+    set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS})
+
+    ExternalProject_Add(voro_build
+      URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz
+      URL_MD5 2338b824c3b7b25590e18e8df5d68af9
+      CONFIGURE_COMMAND "" BUILD_COMMAND make ${VORO_BUILD_OPTIONS} BUILD_IN_SOURCE 1 INSTALL_COMMAND ""
+      )
+    ExternalProject_get_property(voro_build SOURCE_DIR)
+    set(VORO_LIBRARIES ${SOURCE_DIR}/src/libvoro++.a)
+    set(VORO_INCLUDE_DIRS ${SOURCE_DIR}/src)
+    list(APPEND LAMMPS_DEPS voro_build)
+  else()
+    find_package(VORO)
+    if(NOT VORO_FOUND)
+      message(FATAL_ERROR "Voro++ library not found. Help CMake to find it by setting VORO_LIBRARY and VORO_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it")
+    endif()
+  endif()
+  include_directories(${VORO_INCLUDE_DIRS})
+  list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES})
+endif()

From 99a8d3c2edba936455069189f53e22bf7ea957bb Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 03:35:25 -0400
Subject: [PATCH 194/760] Create CMake files for several packages

This remove the CMake configuration of several larger packages and places
it into their own files in the Modules/Packages folder.
 - COMPRESS
 - KIM
 - LATTE
 - MESSAGE
 - MSCG
 - USER-MOLFILE
 - USER-NETCDF
 - USER-PLUMED
 - USER-QMMM
 - USER-QUIP
 - USER-SCAFACOS
 - USER-SMD
 - USER-VTK
---
 cmake/CMakeLists.txt                       | 366 +--------------------
 cmake/Modules/Packages/COMPRESS.cmake      |   5 +
 cmake/Modules/Packages/KIM.cmake           |  39 +++
 cmake/Modules/Packages/LATTE.cmake         |  34 ++
 cmake/Modules/Packages/MESSAGE.cmake       |  29 ++
 cmake/Modules/Packages/MSCG.cmake          |  42 +++
 cmake/Modules/Packages/USER-MOLFILE.cmake  |  10 +
 cmake/Modules/Packages/USER-NETCDF.cmake   |   6 +
 cmake/Modules/Packages/USER-PLUMED.cmake   |  76 +++++
 cmake/Modules/Packages/USER-QMMM.cmake     |   6 +
 cmake/Modules/Packages/USER-QUIP.cmake     |   4 +
 cmake/Modules/Packages/USER-SCAFACOS.cmake |  56 ++++
 cmake/Modules/Packages/USER-SMD.cmake      |  28 ++
 cmake/Modules/Packages/USER-VTK.cmake      |   6 +
 14 files changed, 353 insertions(+), 354 deletions(-)
 create mode 100644 cmake/Modules/Packages/COMPRESS.cmake
 create mode 100644 cmake/Modules/Packages/KIM.cmake
 create mode 100644 cmake/Modules/Packages/LATTE.cmake
 create mode 100644 cmake/Modules/Packages/MESSAGE.cmake
 create mode 100644 cmake/Modules/Packages/MSCG.cmake
 create mode 100644 cmake/Modules/Packages/USER-MOLFILE.cmake
 create mode 100644 cmake/Modules/Packages/USER-NETCDF.cmake
 create mode 100644 cmake/Modules/Packages/USER-PLUMED.cmake
 create mode 100644 cmake/Modules/Packages/USER-QMMM.cmake
 create mode 100644 cmake/Modules/Packages/USER-QUIP.cmake
 create mode 100644 cmake/Modules/Packages/USER-SCAFACOS.cmake
 create mode 100644 cmake/Modules/Packages/USER-SMD.cmake
 create mode 100644 cmake/Modules/Packages/USER-VTK.cmake

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index b7a2e1d201..193d808c37 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -356,360 +356,18 @@ else()
 endif()
 
 include(Packages/VORONOI)
-
-if(PKG_LATTE)
-  find_package(LATTE)
-  if(LATTE_FOUND)
-    set(DOWNLOAD_LATTE_DEFAULT OFF)
-  else()
-    set(DOWNLOAD_LATTE_DEFAULT ON)
-  endif()
-  option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT})
-  if(DOWNLOAD_LATTE)
-    if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
-      message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
-    endif()
-    message(STATUS "LATTE download requested - we will build our own")
-    include(ExternalProject)
-    ExternalProject_Add(latte_build
-      URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz
-      URL_MD5 85ac414fdada2d04619c8f936344df14
-      SOURCE_SUBDIR cmake
-      CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC}
-      -DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
-      -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS}
-      -DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-    )
-    ExternalProject_get_property(latte_build INSTALL_DIR)
-    set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)
-    list(APPEND LAMMPS_DEPS latte_build)
-  else()
-    find_package(LATTE)
-    if(NOT LATTE_FOUND)
-      message(FATAL_ERROR "LATTE library not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it")
-    endif()
-  endif()
-  list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES})
-endif()
-
-if(PKG_USER-SCAFACOS)
-  find_package(GSL REQUIRED)
-  find_package(PkgConfig QUIET)
-  set(DOWNLOAD_SCAFACOS_DEFAULT ON)
-  if(PKG_CONFIG_FOUND)
-    pkg_check_modules(SCAFACOS QUIET scafacos)
-    if(SCAFACOS_FOUND)
-      set(DOWNLOAD_SCAFACOS_DEFAULT OFF)
-    endif()
-  endif()
-  option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT})
-  if(DOWNLOAD_SCAFACOS)
-    message(STATUS "ScaFaCoS download requested - we will build our own")
-    include(ExternalProject)
-    ExternalProject_Add(scafacos_build
-      URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz
-      URL_MD5 bd46d74e3296bd8a444d731bb10c1738
-      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> --disable-doc
-                                               --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
-                                               --with-internal-fftw --with-internal-pfft
-                                               --with-internal-pnfft ${CONFIGURE_REQUEST_PIC}
-                                               FC=${CMAKE_MPI_Fortran_COMPILER}
-                                               CXX=${CMAKE_MPI_CXX_COMPILER}
-                                               CC=${CMAKE_MPI_C_COMPILER}
-                                               F77=
-    )
-    ExternalProject_get_property(scafacos_build INSTALL_DIR)
-    set(SCAFACOS_BUILD_DIR ${INSTALL_DIR})
-    set(SCAFACOS_INCLUDE_DIRS ${SCAFACOS_BUILD_DIR}/include)
-    list(APPEND LAMMPS_DEPS scafacos_build)
-    # list and order from pkg_config file of ScaFaCoS build
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs.a)
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_direct.a)
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_ewald.a)
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fmm.a)
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_p2nfft.a)
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_p3m.a)
-    list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES})
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_near.a)
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_gridsort.a)
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_resort.a)
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_redist.a)
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_common.a)
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pnfft.a)
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pfft.a)
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fftw3_mpi.a)
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fftw3.a)
-    list(APPEND LAMMPS_LINK_LIBS ${MPI_Fortran_LIBRARIES})
-    list(APPEND LAMMPS_LINK_LIBS ${MPI_C_LIBRARIES})
-  else()
-    find_package(PkgConfig REQUIRED)
-    pkg_check_modules(SCAFACOS REQUIRED scafacos)
-    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_LDFLAGS})
-  endif()
-  include_directories(${SCAFACOS_INCLUDE_DIRS})
-endif()
-
-if(PKG_USER-PLUMED)
-  find_package(GSL REQUIRED)
-  set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library")
-  set(PLUMED_MODE_VALUES static shared runtime)
-  set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES})
-  validate_option(PLUMED_MODE PLUMED_MODE_VALUES)
-  string(TOUPPER ${PLUMED_MODE} PLUMED_MODE)
-
-  find_package(PkgConfig QUIET)
-  set(DOWNLOAD_PLUMED_DEFAULT ON)
-  if(PKG_CONFIG_FOUND)
-    pkg_check_modules(PLUMED QUIET plumed)
-    if(PLUMED_FOUND)
-      set(DOWNLOAD_PLUMED_DEFAULT OFF)
-    endif()
-  endif()
-
-  option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT})
-  if(DOWNLOAD_PLUMED)
-    if(BUILD_MPI)
-      set(PLUMED_CONFIG_MPI "--enable-mpi")
-      set(PLUMED_CONFIG_CC  ${CMAKE_MPI_C_COMPILER})
-      set(PLUMED_CONFIG_CXX  ${CMAKE_MPI_CXX_COMPILER})
-    else()
-      set(PLUMED_CONFIG_MPI "--disable-mpi")
-      set(PLUMED_CONFIG_CC  ${CMAKE_C_COMPILER})
-      set(PLUMED_CONFIG_CXX  ${CMAKE_CXX_COMPILER})
-    endif()
-    if(BUILD_OMP)
-      set(PLUMED_CONFIG_OMP "--enable-openmp")
-    else()
-      set(PLUMED_CONFIG_OMP "--disable-openmp")
-    endif()
-    message(STATUS "PLUMED download requested - we will build our own")
-    include(ExternalProject)
-    ExternalProject_Add(plumed_build
-      URL https://github.com/plumed/plumed2/releases/download/v2.5.1/plumed-src-2.5.1.tgz
-      URL_MD5 c2a7b519e32197a120cdf47e0f194f81
-      BUILD_IN_SOURCE 1
-      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
-                                               ${CONFIGURE_REQUEST_PIC}
-                                               --enable-modules=all
-                                               ${PLUMED_CONFIG_MPI}
-                                               ${PLUMED_CONFIG_OMP}
-                                               CXX=${PLUMED_CONFIG_CXX}
-                                               CC=${PLUMED_CONFIG_CC}
-    )
-    ExternalProject_get_property(plumed_build INSTALL_DIR)
-    set(PLUMED_INSTALL_DIR ${INSTALL_DIR})
-    list(APPEND LAMMPS_DEPS plumed_build)
-    if(PLUMED_MODE STREQUAL "STATIC")
-      add_definitions(-D__PLUMED_WRAPPER_CXX=1)
-      list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS})
-    elseif(PLUMED_MODE STREQUAL "SHARED")
-      list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so ${CMAKE_DL_LIBS})
-    elseif(PLUMED_MODE STREQUAL "RUNTIME")
-      add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so)
-      list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS})
-    endif()
-    set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include")
-  else()
-    find_package(PkgConfig REQUIRED)
-    pkg_check_modules(PLUMED REQUIRED plumed)
-    if(PLUMED_MODE STREQUAL "STATIC")
-      add_definitions(-D__PLUMED_WRAPPER_CXX=1)
-      include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static)
-    elseif(PLUMED_MODE STREQUAL "SHARED")
-      include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared)
-    elseif(PLUMED_MODE STREQUAL "RUNTIME")
-      add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel.so)
-      include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime)
-    endif()
-    list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD})
-  endif()
-  include_directories(${PLUMED_INCLUDE_DIRS})
-endif()
-
-if(PKG_USER-MOLFILE)
-  set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers")
-  add_library(molfile INTERFACE)
-  target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS})
-  # no need to link with -ldl on windows
-  if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
-    target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
-  endif()
-  list(APPEND LAMMPS_LINK_LIBS molfile)
-endif()
-
-if(PKG_USER-NETCDF)
-  find_package(NetCDF REQUIRED)
-  include_directories(${NETCDF_INCLUDE_DIRS})
-  list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARIES})
-  add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
-endif()
-
-if(PKG_USER-SMD)
-  find_package(Eigen3 NO_MODULE)
-  if(EIGEN3_FOUND)
-    set(DOWNLOAD_EIGEN3_DEFAULT OFF)
-  else()
-    set(DOWNLOAD_EIGEN3_DEFAULT ON)
-  endif()
-  option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" ${DOWNLOAD_EIGEN3_DEFAULT})
-  if(DOWNLOAD_EIGEN3)
-    message(STATUS "Eigen3 download requested - we will build our own")
-    include(ExternalProject)
-    ExternalProject_Add(Eigen3_build
-      URL http://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz
-      URL_MD5 f2a417d083fe8ca4b8ed2bc613d20f07
-      CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
-    )
-    ExternalProject_get_property(Eigen3_build SOURCE_DIR)
-    set(EIGEN3_INCLUDE_DIR ${SOURCE_DIR})
-    list(APPEND LAMMPS_DEPS Eigen3_build)
-  else()
-    find_package(Eigen3 NO_MODULE)
-    mark_as_advanced(Eigen3_DIR)
-    if(NOT EIGEN3_FOUND)
-      message(FATAL_ERROR "Eigen3 not found, help CMake to find it by setting EIGEN3_INCLUDE_DIR, or set DOWNLOAD_EIGEN3=ON to download it")
-    endif()
-  endif()
-  include_directories(${EIGEN3_INCLUDE_DIR})
-endif()
-
-if(PKG_USER-QUIP)
-  find_package(QUIP REQUIRED)
-  list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES})
-endif()
-
-if(PKG_USER-QMMM)
-  message(WARNING "Building QMMM with CMake is still experimental")
-  find_package(QE REQUIRED)
-  include_directories(${QE_INCLUDE_DIRS})
-  list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES})
-endif()
-
-if(PKG_USER-VTK)
-  find_package(VTK REQUIRED NO_MODULE)
-  include(${VTK_USE_FILE})
-  add_definitions(-DLAMMPS_VTK)
-  list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES})
-endif()
-
-if(PKG_KIM)
-  find_package(CURL)
-  if(CURL_FOUND)
-    include_directories(${CURL_INCLUDE_DIRS})
-    list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES})
-    add_definitions(-DLMP_KIM_CURL)
-  endif()
-  find_package(KIM-API QUIET)
-  if(KIM-API_FOUND)
-    set(DOWNLOAD_KIM_DEFAULT OFF)
-  else()
-    set(DOWNLOAD_KIM_DEFAULT ON)
-  endif()
-  option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
-  if(DOWNLOAD_KIM)
-    message(STATUS "KIM-API download requested - we will build our own")
-    enable_language(C)
-    enable_language(Fortran)
-    include(ExternalProject)
-    ExternalProject_Add(kim_build
-      URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz
-      URL_MD5 537d9c0abd30f85b875ebb584f9143fa
-      BINARY_DIR build
-      CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
-                 -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
-                 -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
-                 -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
-                 -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-      )
-    ExternalProject_get_property(kim_build INSTALL_DIR)
-    set(KIM-API_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api)
-    set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})
-    list(APPEND LAMMPS_DEPS kim_build)
-  else()
-    find_package(KIM-API REQUIRED)
-  endif()
-  list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}")
-  include_directories(${KIM-API_INCLUDE_DIRS})
-endif()
-
-if(PKG_MESSAGE)
-  option(MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF)
-  file(GLOB_RECURSE cslib_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.F
-      ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.c
-      ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp)
-
-  add_library(cslib STATIC ${cslib_SOURCES})
-  if(BUILD_MPI)
-    target_compile_definitions(cslib PRIVATE -DMPI_YES)
-    set_target_properties(cslib PROPERTIES OUTPUT_NAME "csmpi")
-  else()
-    target_compile_definitions(cslib PRIVATE -DMPI_NO)
-    target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_MPI)
-    set_target_properties(cslib PROPERTIES OUTPUT_NAME "csnompi")
-  endif()
-
-  if(MESSAGE_ZMQ)
-    target_compile_definitions(cslib PRIVATE -DZMQ_YES)
-    find_package(ZMQ REQUIRED)
-    target_include_directories(cslib PRIVATE ${ZMQ_INCLUDE_DIRS})
-    target_link_libraries(cslib PUBLIC ${ZMQ_LIBRARIES})
-  else()
-    target_compile_definitions(cslib PRIVATE -DZMQ_NO)
-    target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_ZMQ)
-  endif()
-
-  list(APPEND LAMMPS_LINK_LIBS cslib)
-  include_directories(${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src)
-endif()
-
-if(PKG_MSCG)
-  find_package(GSL REQUIRED)
-  find_package(MSCG QUIET)
-  if(MSGC_FOUND)
-    set(DOWNLOAD_MSCG_DEFAULT OFF)
-  else()
-    set(DOWNLOAD_MSCG_DEFAULT ON)
-  endif()
-  option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT})
-  if(DOWNLOAD_MSCG)
-    if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
-      message(FATAL_ERROR "For downlading MSCG you need at least cmake-3.7")
-    endif()
-    include(ExternalProject)
-    if(NOT LAPACK_FOUND)
-      set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a")
-    endif()
-    ExternalProject_Add(mscg_build
-      URL https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz
-      URL_MD5 8c45e269ee13f60b303edd7823866a91
-      SOURCE_SUBDIR src/CMake
-      CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS}
-      BUILD_COMMAND make mscg INSTALL_COMMAND ""
-      )
-    ExternalProject_get_property(mscg_build BINARY_DIR)
-    set(MSCG_LIBRARIES ${BINARY_DIR}/libmscg.a)
-    ExternalProject_get_property(mscg_build SOURCE_DIR)
-    set(MSCG_INCLUDE_DIRS ${SOURCE_DIR}/src)
-    list(APPEND LAMMPS_DEPS mscg_build)
-    if(NOT LAPACK_FOUND)
-      file(MAKE_DIRECTORY ${MSCG_INCLUDE_DIRS})
-      add_dependencies(mscg_build linalg)
-    endif()
-  else()
-    find_package(MSCG)
-    if(NOT MSCG_FOUND)
-      message(FATAL_ERROR "MSCG not found, help CMake to find it by setting MSCG_LIBRARY and MSCG_INCLUDE_DIRS, or set DOWNLOAD_MSCG=ON to download it")
-    endif()
-  endif()
-  list(APPEND LAMMPS_LINK_LIBS ${MSCG_LIBRARIES} ${GSL_LIBRARIES} ${LAPACK_LIBRARIES})
-  include_directories(${MSCG_INCLUDE_DIRS})
-endif()
-
-if(PKG_COMPRESS)
-  find_package(ZLIB REQUIRED)
-  include_directories(${ZLIB_INCLUDE_DIRS})
-  list(APPEND LAMMPS_LINK_LIBS ${ZLIB_LIBRARIES})
-endif()
+include(Packages/USER-SCAFACOS)
+include(Packages/USER-PLUMED)
+include(Packages/USER-MOLFILE)
+include(Packages/USER-NETCDF)
+include(Packages/USER-SMD)
+include(Packages/USER-QUIP)
+include(Packages/USER-QMMM)
+include(Packages/USER-VTK)
+include(Packages/KIM)
+include(Packages/MESSAGE)
+include(Packages/MSCG)
+include(Packages/COMPRESS)
 
 # the windows version of LAMMPS requires a couple extra libraries
 if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
diff --git a/cmake/Modules/Packages/COMPRESS.cmake b/cmake/Modules/Packages/COMPRESS.cmake
new file mode 100644
index 0000000000..864b868865
--- /dev/null
+++ b/cmake/Modules/Packages/COMPRESS.cmake
@@ -0,0 +1,5 @@
+if(PKG_COMPRESS)
+  find_package(ZLIB REQUIRED)
+  include_directories(${ZLIB_INCLUDE_DIRS})
+  list(APPEND LAMMPS_LINK_LIBS ${ZLIB_LIBRARIES})
+endif()
diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
new file mode 100644
index 0000000000..21ebd0f8e0
--- /dev/null
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -0,0 +1,39 @@
+if(PKG_KIM)
+  find_package(CURL)
+  if(CURL_FOUND)
+    include_directories(${CURL_INCLUDE_DIRS})
+    list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES})
+    add_definitions(-DLMP_KIM_CURL)
+  endif()
+  find_package(KIM-API QUIET)
+  if(KIM-API_FOUND)
+    set(DOWNLOAD_KIM_DEFAULT OFF)
+  else()
+    set(DOWNLOAD_KIM_DEFAULT ON)
+  endif()
+  option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
+  if(DOWNLOAD_KIM)
+    message(STATUS "KIM-API download requested - we will build our own")
+    enable_language(C)
+    enable_language(Fortran)
+    include(ExternalProject)
+    ExternalProject_Add(kim_build
+      URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz
+      URL_MD5 537d9c0abd30f85b875ebb584f9143fa
+      BINARY_DIR build
+      CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
+                 -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
+                 -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
+                 -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
+                 -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
+      )
+    ExternalProject_get_property(kim_build INSTALL_DIR)
+    set(KIM-API_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api)
+    set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})
+    list(APPEND LAMMPS_DEPS kim_build)
+  else()
+    find_package(KIM-API REQUIRED)
+  endif()
+  list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}")
+  include_directories(${KIM-API_INCLUDE_DIRS})
+endif()
diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake
new file mode 100644
index 0000000000..9aa813a6e4
--- /dev/null
+++ b/cmake/Modules/Packages/LATTE.cmake
@@ -0,0 +1,34 @@
+if(PKG_LATTE)
+  find_package(LATTE)
+  if(LATTE_FOUND)
+    set(DOWNLOAD_LATTE_DEFAULT OFF)
+  else()
+    set(DOWNLOAD_LATTE_DEFAULT ON)
+  endif()
+  option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT})
+  if(DOWNLOAD_LATTE)
+    if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
+      message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
+    endif()
+    message(STATUS "LATTE download requested - we will build our own")
+    include(ExternalProject)
+    ExternalProject_Add(latte_build
+      URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz
+      URL_MD5 85ac414fdada2d04619c8f936344df14
+      SOURCE_SUBDIR cmake
+      CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC}
+      -DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
+      -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS}
+      -DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
+    )
+    ExternalProject_get_property(latte_build INSTALL_DIR)
+    set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)
+    list(APPEND LAMMPS_DEPS latte_build)
+  else()
+    find_package(LATTE)
+    if(NOT LATTE_FOUND)
+      message(FATAL_ERROR "LATTE library not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it")
+    endif()
+  endif()
+  list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES})
+endif()
diff --git a/cmake/Modules/Packages/MESSAGE.cmake b/cmake/Modules/Packages/MESSAGE.cmake
new file mode 100644
index 0000000000..3c1bdde855
--- /dev/null
+++ b/cmake/Modules/Packages/MESSAGE.cmake
@@ -0,0 +1,29 @@
+if(PKG_MESSAGE)
+  option(MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF)
+  file(GLOB_RECURSE cslib_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.F
+      ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.c
+      ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp)
+
+  add_library(cslib STATIC ${cslib_SOURCES})
+  if(BUILD_MPI)
+    target_compile_definitions(cslib PRIVATE -DMPI_YES)
+    set_target_properties(cslib PROPERTIES OUTPUT_NAME "csmpi")
+  else()
+    target_compile_definitions(cslib PRIVATE -DMPI_NO)
+    target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_MPI)
+    set_target_properties(cslib PROPERTIES OUTPUT_NAME "csnompi")
+  endif()
+
+  if(MESSAGE_ZMQ)
+    target_compile_definitions(cslib PRIVATE -DZMQ_YES)
+    find_package(ZMQ REQUIRED)
+    target_include_directories(cslib PRIVATE ${ZMQ_INCLUDE_DIRS})
+    target_link_libraries(cslib PUBLIC ${ZMQ_LIBRARIES})
+  else()
+    target_compile_definitions(cslib PRIVATE -DZMQ_NO)
+    target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_ZMQ)
+  endif()
+
+  list(APPEND LAMMPS_LINK_LIBS cslib)
+  include_directories(${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src)
+endif()
diff --git a/cmake/Modules/Packages/MSCG.cmake b/cmake/Modules/Packages/MSCG.cmake
new file mode 100644
index 0000000000..e8744bc192
--- /dev/null
+++ b/cmake/Modules/Packages/MSCG.cmake
@@ -0,0 +1,42 @@
+if(PKG_MSCG)
+  find_package(GSL REQUIRED)
+  find_package(MSCG QUIET)
+  if(MSGC_FOUND)
+    set(DOWNLOAD_MSCG_DEFAULT OFF)
+  else()
+    set(DOWNLOAD_MSCG_DEFAULT ON)
+  endif()
+  option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT})
+  if(DOWNLOAD_MSCG)
+    if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
+      message(FATAL_ERROR "For downlading MSCG you need at least cmake-3.7")
+    endif()
+    include(ExternalProject)
+    if(NOT LAPACK_FOUND)
+      set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a")
+    endif()
+    ExternalProject_Add(mscg_build
+      URL https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz
+      URL_MD5 8c45e269ee13f60b303edd7823866a91
+      SOURCE_SUBDIR src/CMake
+      CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS}
+      BUILD_COMMAND make mscg INSTALL_COMMAND ""
+      )
+    ExternalProject_get_property(mscg_build BINARY_DIR)
+    set(MSCG_LIBRARIES ${BINARY_DIR}/libmscg.a)
+    ExternalProject_get_property(mscg_build SOURCE_DIR)
+    set(MSCG_INCLUDE_DIRS ${SOURCE_DIR}/src)
+    list(APPEND LAMMPS_DEPS mscg_build)
+    if(NOT LAPACK_FOUND)
+      file(MAKE_DIRECTORY ${MSCG_INCLUDE_DIRS})
+      add_dependencies(mscg_build linalg)
+    endif()
+  else()
+    find_package(MSCG)
+    if(NOT MSCG_FOUND)
+      message(FATAL_ERROR "MSCG not found, help CMake to find it by setting MSCG_LIBRARY and MSCG_INCLUDE_DIRS, or set DOWNLOAD_MSCG=ON to download it")
+    endif()
+  endif()
+  list(APPEND LAMMPS_LINK_LIBS ${MSCG_LIBRARIES} ${GSL_LIBRARIES} ${LAPACK_LIBRARIES})
+  include_directories(${MSCG_INCLUDE_DIRS})
+endif()
diff --git a/cmake/Modules/Packages/USER-MOLFILE.cmake b/cmake/Modules/Packages/USER-MOLFILE.cmake
new file mode 100644
index 0000000000..16ffc34994
--- /dev/null
+++ b/cmake/Modules/Packages/USER-MOLFILE.cmake
@@ -0,0 +1,10 @@
+if(PKG_USER-MOLFILE)
+  set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers")
+  add_library(molfile INTERFACE)
+  target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS})
+  # no need to link with -ldl on windows
+  if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
+    target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
+  endif()
+  list(APPEND LAMMPS_LINK_LIBS molfile)
+endif()
diff --git a/cmake/Modules/Packages/USER-NETCDF.cmake b/cmake/Modules/Packages/USER-NETCDF.cmake
new file mode 100644
index 0000000000..a90725bbbc
--- /dev/null
+++ b/cmake/Modules/Packages/USER-NETCDF.cmake
@@ -0,0 +1,6 @@
+if(PKG_USER-NETCDF)
+  find_package(NetCDF REQUIRED)
+  include_directories(${NETCDF_INCLUDE_DIRS})
+  list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARIES})
+  add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
+endif()
diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake
new file mode 100644
index 0000000000..422527dd06
--- /dev/null
+++ b/cmake/Modules/Packages/USER-PLUMED.cmake
@@ -0,0 +1,76 @@
+if(PKG_USER-PLUMED)
+  find_package(GSL REQUIRED)
+  set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library")
+  set(PLUMED_MODE_VALUES static shared runtime)
+  set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES})
+  validate_option(PLUMED_MODE PLUMED_MODE_VALUES)
+  string(TOUPPER ${PLUMED_MODE} PLUMED_MODE)
+
+  find_package(PkgConfig QUIET)
+  set(DOWNLOAD_PLUMED_DEFAULT ON)
+  if(PKG_CONFIG_FOUND)
+    pkg_check_modules(PLUMED QUIET plumed)
+    if(PLUMED_FOUND)
+      set(DOWNLOAD_PLUMED_DEFAULT OFF)
+    endif()
+  endif()
+
+  option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT})
+  if(DOWNLOAD_PLUMED)
+    if(BUILD_MPI)
+      set(PLUMED_CONFIG_MPI "--enable-mpi")
+      set(PLUMED_CONFIG_CC  ${CMAKE_MPI_C_COMPILER})
+      set(PLUMED_CONFIG_CXX  ${CMAKE_MPI_CXX_COMPILER})
+    else()
+      set(PLUMED_CONFIG_MPI "--disable-mpi")
+      set(PLUMED_CONFIG_CC  ${CMAKE_C_COMPILER})
+      set(PLUMED_CONFIG_CXX  ${CMAKE_CXX_COMPILER})
+    endif()
+    if(BUILD_OMP)
+      set(PLUMED_CONFIG_OMP "--enable-openmp")
+    else()
+      set(PLUMED_CONFIG_OMP "--disable-openmp")
+    endif()
+    message(STATUS "PLUMED download requested - we will build our own")
+    include(ExternalProject)
+    ExternalProject_Add(plumed_build
+      URL https://github.com/plumed/plumed2/releases/download/v2.5.1/plumed-src-2.5.1.tgz
+      URL_MD5 c2a7b519e32197a120cdf47e0f194f81
+      BUILD_IN_SOURCE 1
+      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
+                                               ${CONFIGURE_REQUEST_PIC}
+                                               --enable-modules=all
+                                               ${PLUMED_CONFIG_MPI}
+                                               ${PLUMED_CONFIG_OMP}
+                                               CXX=${PLUMED_CONFIG_CXX}
+                                               CC=${PLUMED_CONFIG_CC}
+    )
+    ExternalProject_get_property(plumed_build INSTALL_DIR)
+    set(PLUMED_INSTALL_DIR ${INSTALL_DIR})
+    list(APPEND LAMMPS_DEPS plumed_build)
+    if(PLUMED_MODE STREQUAL "STATIC")
+      add_definitions(-D__PLUMED_WRAPPER_CXX=1)
+      list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS})
+    elseif(PLUMED_MODE STREQUAL "SHARED")
+      list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so ${CMAKE_DL_LIBS})
+    elseif(PLUMED_MODE STREQUAL "RUNTIME")
+      add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so)
+      list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS})
+    endif()
+    set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include")
+  else()
+    find_package(PkgConfig REQUIRED)
+    pkg_check_modules(PLUMED REQUIRED plumed)
+    if(PLUMED_MODE STREQUAL "STATIC")
+      add_definitions(-D__PLUMED_WRAPPER_CXX=1)
+      include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static)
+    elseif(PLUMED_MODE STREQUAL "SHARED")
+      include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared)
+    elseif(PLUMED_MODE STREQUAL "RUNTIME")
+      add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel.so)
+      include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime)
+    endif()
+    list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD})
+  endif()
+  include_directories(${PLUMED_INCLUDE_DIRS})
+endif()
diff --git a/cmake/Modules/Packages/USER-QMMM.cmake b/cmake/Modules/Packages/USER-QMMM.cmake
new file mode 100644
index 0000000000..0d3a7de39f
--- /dev/null
+++ b/cmake/Modules/Packages/USER-QMMM.cmake
@@ -0,0 +1,6 @@
+if(PKG_USER-QMMM)
+  message(WARNING "Building QMMM with CMake is still experimental")
+  find_package(QE REQUIRED)
+  include_directories(${QE_INCLUDE_DIRS})
+  list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES})
+endif()
diff --git a/cmake/Modules/Packages/USER-QUIP.cmake b/cmake/Modules/Packages/USER-QUIP.cmake
new file mode 100644
index 0000000000..ccefa033ea
--- /dev/null
+++ b/cmake/Modules/Packages/USER-QUIP.cmake
@@ -0,0 +1,4 @@
+if(PKG_USER-QUIP)
+  find_package(QUIP REQUIRED)
+  list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES})
+endif()
diff --git a/cmake/Modules/Packages/USER-SCAFACOS.cmake b/cmake/Modules/Packages/USER-SCAFACOS.cmake
new file mode 100644
index 0000000000..b70dab465a
--- /dev/null
+++ b/cmake/Modules/Packages/USER-SCAFACOS.cmake
@@ -0,0 +1,56 @@
+if(PKG_USER-SCAFACOS)
+  find_package(GSL REQUIRED)
+  find_package(PkgConfig QUIET)
+  set(DOWNLOAD_SCAFACOS_DEFAULT ON)
+  if(PKG_CONFIG_FOUND)
+    pkg_check_modules(SCAFACOS QUIET scafacos)
+    if(SCAFACOS_FOUND)
+      set(DOWNLOAD_SCAFACOS_DEFAULT OFF)
+    endif()
+  endif()
+  option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT})
+  if(DOWNLOAD_SCAFACOS)
+    message(STATUS "ScaFaCoS download requested - we will build our own")
+    include(ExternalProject)
+    ExternalProject_Add(scafacos_build
+      URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz
+      URL_MD5 bd46d74e3296bd8a444d731bb10c1738
+      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> --disable-doc
+                                               --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
+                                               --with-internal-fftw --with-internal-pfft
+                                               --with-internal-pnfft ${CONFIGURE_REQUEST_PIC}
+                                               FC=${CMAKE_MPI_Fortran_COMPILER}
+                                               CXX=${CMAKE_MPI_CXX_COMPILER}
+                                               CC=${CMAKE_MPI_C_COMPILER}
+                                               F77=
+    )
+    ExternalProject_get_property(scafacos_build INSTALL_DIR)
+    set(SCAFACOS_BUILD_DIR ${INSTALL_DIR})
+    set(SCAFACOS_INCLUDE_DIRS ${SCAFACOS_BUILD_DIR}/include)
+    list(APPEND LAMMPS_DEPS scafacos_build)
+    # list and order from pkg_config file of ScaFaCoS build
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs.a)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_direct.a)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_ewald.a)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fmm.a)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_p2nfft.a)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_p3m.a)
+    list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES})
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_near.a)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_gridsort.a)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_resort.a)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_redist.a)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_common.a)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pnfft.a)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pfft.a)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fftw3_mpi.a)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fftw3.a)
+    list(APPEND LAMMPS_LINK_LIBS ${MPI_Fortran_LIBRARIES})
+    list(APPEND LAMMPS_LINK_LIBS ${MPI_C_LIBRARIES})
+  else()
+    find_package(PkgConfig REQUIRED)
+    pkg_check_modules(SCAFACOS REQUIRED scafacos)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_LDFLAGS})
+  endif()
+  include_directories(${SCAFACOS_INCLUDE_DIRS})
+endif()
diff --git a/cmake/Modules/Packages/USER-SMD.cmake b/cmake/Modules/Packages/USER-SMD.cmake
new file mode 100644
index 0000000000..a868918e37
--- /dev/null
+++ b/cmake/Modules/Packages/USER-SMD.cmake
@@ -0,0 +1,28 @@
+if(PKG_USER-SMD)
+  find_package(Eigen3 NO_MODULE)
+  if(EIGEN3_FOUND)
+    set(DOWNLOAD_EIGEN3_DEFAULT OFF)
+  else()
+    set(DOWNLOAD_EIGEN3_DEFAULT ON)
+  endif()
+  option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" ${DOWNLOAD_EIGEN3_DEFAULT})
+  if(DOWNLOAD_EIGEN3)
+    message(STATUS "Eigen3 download requested - we will build our own")
+    include(ExternalProject)
+    ExternalProject_Add(Eigen3_build
+      URL http://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz
+      URL_MD5 f2a417d083fe8ca4b8ed2bc613d20f07
+      CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+    )
+    ExternalProject_get_property(Eigen3_build SOURCE_DIR)
+    set(EIGEN3_INCLUDE_DIR ${SOURCE_DIR})
+    list(APPEND LAMMPS_DEPS Eigen3_build)
+  else()
+    find_package(Eigen3 NO_MODULE)
+    mark_as_advanced(Eigen3_DIR)
+    if(NOT EIGEN3_FOUND)
+      message(FATAL_ERROR "Eigen3 not found, help CMake to find it by setting EIGEN3_INCLUDE_DIR, or set DOWNLOAD_EIGEN3=ON to download it")
+    endif()
+  endif()
+  include_directories(${EIGEN3_INCLUDE_DIR})
+endif()
diff --git a/cmake/Modules/Packages/USER-VTK.cmake b/cmake/Modules/Packages/USER-VTK.cmake
new file mode 100644
index 0000000000..d264577ca2
--- /dev/null
+++ b/cmake/Modules/Packages/USER-VTK.cmake
@@ -0,0 +1,6 @@
+if(PKG_USER-VTK)
+  find_package(VTK REQUIRED NO_MODULE)
+  include(${VTK_USE_FILE})
+  add_definitions(-DLAMMPS_VTK)
+  list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES})
+endif()

From ae59ffe83eb253eb62e669873d2d8f05ea56fda6 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 03:54:52 -0400
Subject: [PATCH 195/760] Move more CMake configurations to own files

---
 cmake/CMakeLists.txt                    | 482 +-----------------------
 cmake/Modules/Packages/CORESHELL.cmake  |  13 +
 cmake/Modules/Packages/GPU.cmake        | 194 ++++++++++
 cmake/Modules/Packages/KOKKOS.cmake     |  53 +++
 cmake/Modules/Packages/OPT.cmake        |  13 +
 cmake/Modules/Packages/QEQ.cmake        |  20 +
 cmake/Modules/Packages/USER-INTEL.cmake | 119 ++++++
 cmake/Modules/Packages/USER-OMP.cmake   |  42 +++
 cmake/Modules/Packages/USER-SDPD.cmake  |  13 +
 9 files changed, 475 insertions(+), 474 deletions(-)
 create mode 100644 cmake/Modules/Packages/CORESHELL.cmake
 create mode 100644 cmake/Modules/Packages/GPU.cmake
 create mode 100644 cmake/Modules/Packages/KOKKOS.cmake
 create mode 100644 cmake/Modules/Packages/OPT.cmake
 create mode 100644 cmake/Modules/Packages/QEQ.cmake
 create mode 100644 cmake/Modules/Packages/USER-INTEL.cmake
 create mode 100644 cmake/Modules/Packages/USER-OMP.cmake
 create mode 100644 cmake/Modules/Packages/USER-SDPD.cmake

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 193d808c37..6cb595e89e 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -498,480 +498,14 @@ endif()
 # packages which selectively include variants based on enabled styles
 # e.g. accelerator packages
 ######################################################################
-if(PKG_CORESHELL)
-    set(CORESHELL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/CORESHELL)
-    set(CORESHELL_SOURCES)
-    set_property(GLOBAL PROPERTY "CORESHELL_SOURCES" "${CORESHELL_SOURCES}")
-
-    # detects styles which have a CORESHELL version
-    RegisterStylesExt(${CORESHELL_SOURCES_DIR} cs CORESHELL_SOURCES)
-
-    get_property(CORESHELL_SOURCES GLOBAL PROPERTY CORESHELL_SOURCES)
-
-    list(APPEND LIB_SOURCES ${CORESHELL_SOURCES})
-    include_directories(${CORESHELL_SOURCES_DIR})
-endif()
-
-# Fix qeq/fire requires MANYBODY (i.e. COMB and COMB3) to be installed
-if(PKG_QEQ)
-  set(QEQ_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/QEQ)
-  file(GLOB QEQ_HEADERS ${QEQ_SOURCES_DIR}/fix*.h)
-  file(GLOB QEQ_SOURCES ${QEQ_SOURCES_DIR}/fix*.cpp)
-
-  if(NOT PKG_MANYBODY)
-    list(REMOVE_ITEM QEQ_HEADERS ${QEQ_SOURCES_DIR}/fix_qeq_fire.h)
-    list(REMOVE_ITEM QEQ_SOURCES ${QEQ_SOURCES_DIR}/fix_qeq_fire.cpp)
-  endif()
-  set_property(GLOBAL PROPERTY "QEQ_SOURCES" "${QEQ_SOURCES}")
-
-  foreach(MY_HEADER ${QEQ_HEADERS})
-    AddStyleHeader(${MY_HEADER} FIX)
-  endforeach()
-
-  get_property(QEQ_SOURCES GLOBAL PROPERTY QEQ_SOURCES)
-  list(APPEND LIB_SOURCES ${QEQ_SOURCES})
-  include_directories(${QEQ_SOURCES_DIR})
-endif()
-
-if(PKG_USER-OMP)
-    set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP)
-    set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp
-                         ${USER-OMP_SOURCES_DIR}/thr_omp.cpp
-                         ${USER-OMP_SOURCES_DIR}/fix_omp.cpp
-                         ${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp
-                         ${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp
-                         ${USER-OMP_SOURCES_DIR}/domain_omp.cpp)
-    add_definitions(-DLMP_USER_OMP)
-    set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}")
-
-    # detects styles which have USER-OMP version
-    RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES)
-    RegisterFixStyle(${USER-OMP_SOURCES_DIR}/fix_omp.h)
-
-    get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)
-
-    # manually add package dependent source files from USER-OMP that do not provide styles
-
-    if(PKG_ASPHERE)
-      list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_nh_asphere_omp.cpp)
-    endif()
-
-    if(PKG_RIGID)
-      list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_rigid_nh_omp.cpp)
-    endif()
-
-    if(PKG_USER-REAXC)
-      list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/reaxc_bond_orders_omp.cpp
-                                   ${USER-OMP_SOURCES_DIR}/reaxc_hydrogen_bonds_omp.cpp
-                                   ${USER-OMP_SOURCES_DIR}/reaxc_nonbonded_omp.cpp
-                                   ${USER-OMP_SOURCES_DIR}/reaxc_bonds_omp.cpp
-                                   ${USER-OMP_SOURCES_DIR}/reaxc_init_md_omp.cpp
-                                   ${USER-OMP_SOURCES_DIR}/reaxc_torsion_angles_omp.cpp
-                                   ${USER-OMP_SOURCES_DIR}/reaxc_forces_omp.cpp
-                                   ${USER-OMP_SOURCES_DIR}/reaxc_multi_body_omp.cpp
-                                   ${USER-OMP_SOURCES_DIR}/reaxc_valence_angles_omp.cpp)
-    endif()
-
-    list(APPEND LIB_SOURCES ${USER-OMP_SOURCES})
-    include_directories(${USER-OMP_SOURCES_DIR})
-endif()
-
-# Fix rigid/meso requires RIGID to be installed
-if(PKG_USER-SDPD)
-  set(USER-SDPD_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-SDPD)
-
-  get_property(hlist GLOBAL PROPERTY FIX)
-  if(NOT PKG_RIGID)
-    list(REMOVE_ITEM hlist ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.h)
-    list(REMOVE_ITEM LIB_SOURCES ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.cpp)
-  endif()
-  set_property(GLOBAL PROPERTY FIX "${hlist}")
-
-  include_directories(${USER-SDPD_SOURCES_DIR})
-endif()
-
-if(PKG_KOKKOS)
-  set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
-  set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
-  add_definitions(-DLMP_KOKKOS)
-  add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})
-
-  set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src
-                          ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src
-                          ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src
-                          ${LAMMPS_LIB_KOKKOS_BIN_DIR})
-  include_directories(${Kokkos_INCLUDE_DIRS})
-  list(APPEND LAMMPS_LINK_LIBS kokkos)
-
-  set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS)
-  set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
-                         ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp
-                         ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
-                         ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
-                         ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
-                         ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
-                         ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp
-                         ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp
-                         ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp
-                         ${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp
-                         ${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp
-                         ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp
-                         ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)
-
-  if(PKG_KSPACE)
-    list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp)
-  endif()
-
-  set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
-
-  # detects styles which have KOKKOS version
-  RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES)
-
-  # register kokkos-only styles
-  RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h)
-  RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h)
-
-  if(PKG_USER-DPD)
-    get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
-    list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.cpp)
-    RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.h)
-    set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
-  endif()
-
-  get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
-
-  list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES})
-  include_directories(${KOKKOS_PKG_SOURCES_DIR})
-endif()
-
-if(PKG_OPT)
-    set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT)
-    set(OPT_SOURCES)
-    set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}")
-
-    # detects styles which have OPT version
-    RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES)
-
-    get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES)
-
-    list(APPEND LIB_SOURCES ${OPT_SOURCES})
-    include_directories(${OPT_SOURCES_DIR})
-endif()
-
-if(PKG_USER-INTEL)
-  include(CheckIncludeFile)
-  check_include_file(immintrin.h FOUND_IMMINTRIN)
-  if(NOT FOUND_IMMINTRIN)
-    message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it")
-  endif()
-
-  add_definitions(-DLMP_USER_INTEL)
-
-  set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")
-  set(INTEL_ARCH_VALUES cpu knl)
-  set_property(CACHE INTEL_ARCH PROPERTY STRINGS ${INTEL_ARCH_VALUES})
-  validate_option(INTEL_ARCH INTEL_ARCH_VALUES)
-  string(TOUPPER ${INTEL_ARCH} INTEL_ARCH)
-
-  find_package(Threads QUIET)
-  if(Threads_FOUND)
-    set(INTEL_LRT_MODE "threads" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
-  else()
-    set(INTEL_LRT_MODE "none" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
-  endif()
-  set(INTEL_LRT_VALUES none threads c++11)
-  set_property(CACHE INTEL_LRT_MODE PROPERTY STRINGS ${INTEL_LRT_VALUES})
-  validate_option(INTEL_LRT_MODE INTEL_LRT_VALUES)
-  string(TOUPPER ${INTEL_LRT_MODE} INTEL_LRT_MODE)
-  if(INTEL_LRT_MODE STREQUAL "THREADS")
-    if(Threads_FOUND)
-      add_definitions(-DLMP_INTEL_USELRT)
-      list(APPEND LAMMPS_LINK_LIBS ${CMAKE_THREAD_LIBS_INIT})
-    else()
-      message(FATAL_ERROR "Must have working threads library for Long-range thread support")
-    endif()
-  endif()
-  if(INTEL_LRT_MODE STREQUAL "C++11")
-    add_definitions(-DLMP_INTEL_USERLRT -DLMP_INTEL_LRT11)
-  endif()
-
-  if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
-    if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16)
-      message(FATAL_ERROR "USER-INTEL needs at least a 2016 Intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
-    endif()
-  else()
-    message(WARNING "USER-INTEL gives best performance with Intel compilers")
-  endif()
-
-  find_package(TBB QUIET)
-  if(TBB_FOUND)
-    list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES})
-  else()
-    add_definitions(-DLMP_INTEL_NO_TBB)
-    if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
-      message(WARNING "USER-INTEL with Intel compilers should use TBB malloc libraries")
-    endif()
-  endif()
-
-  find_package(MKL QUIET)
-  if(MKL_FOUND)
-    add_definitions(-DLMP_USE_MKL_RNG)
-    list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})
-  else()
-    message(STATUS "Pair style dpd/intel will be faster with MKL libraries")
-  endif()
-
-  if((NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "64") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "128") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "256"))
-    message(FATAL_ERROR "USER-INTEL only supports memory alignment of 64, 128 or 256 on this platform")
-  endif()
-
-  if(INTEL_ARCH STREQUAL "KNL")
-    if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
-      message(FATAL_ERROR "Must use Intel compiler with USER-INTEL for KNL architecture")
-    endif()
-    set(CMAKE_EXE_LINKER_FLAGS  "${CMAKE_EXE_LINKER_FLAGS} -xHost -qopenmp -qoffload")
-    set(MIC_OPTIONS "-qoffload-option,mic,compiler,\"-fp-model fast=2 -mGLOB_default_function_attrs=\\\"gather_scatter_loop_unroll=4\\\"\"")
-    add_compile_options(-xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${MIC_OPTIONS})
-    add_definitions(-DLMP_INTEL_OFFLOAD)
-  else()
-    if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
-      if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
-        set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512")
-      else()
-        set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xHost")
-      endif()
-      include(CheckCXXCompilerFlag)
-      foreach(_FLAG -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -restrict)
-        check_cxx_compiler_flag("${__FLAG}" COMPILER_SUPPORTS${_FLAG})
-        if(COMPILER_SUPPORTS${_FLAG})
-          add_compile_options(${_FLAG})
-        endif()
-      endforeach()
-    else()
-      add_compile_options(-O3 -ffast-math)
-    endif()
-  endif()
-
-  # collect sources
-  set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
-  set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/fix_intel.cpp
-                         ${USER-INTEL_SOURCES_DIR}/fix_nh_intel.cpp
-                         ${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
-                         ${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
-                         ${USER-INTEL_SOURCES_DIR}/npair_intel.cpp)
-
-  set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")
-
-  # detect styles which have a USER-INTEL version
-  RegisterStylesExt(${USER-INTEL_SOURCES_DIR} intel USER-INTEL_SOURCES)
-  RegisterNBinStyle(${USER-INTEL_SOURCES_DIR}/nbin_intel.h)
-  RegisterNPairStyle(${USER-INTEL_SOURCES_DIR}/npair_intel.h)
-  RegisterFixStyle(${USER-INTEL_SOURCES_DIR}/fix_intel.h)
-
-  get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)
-  if(PKG_KSPACE)
-    list(APPEND USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)
-    RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h)
-  endif()
-
-  list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES})
-  include_directories(${USER-INTEL_SOURCES_DIR})
-endif()
-
-if(PKG_GPU)
-    if (CMAKE_VERSION VERSION_LESS "3.1")
-      message(FATAL_ERROR "For the GPU package you need at least cmake-3.1")
-    endif()
-    set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
-    set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
-                    ${GPU_SOURCES_DIR}/fix_gpu.h
-                    ${GPU_SOURCES_DIR}/fix_gpu.cpp)
-
-    set(GPU_API "opencl" CACHE STRING "API used by GPU package")
-    set(GPU_API_VALUES opencl cuda)
-    set_property(CACHE GPU_API PROPERTY STRINGS ${GPU_API_VALUES})
-    validate_option(GPU_API GPU_API_VALUES)
-    string(TOUPPER ${GPU_API} GPU_API)
-
-    set(GPU_PREC "mixed" CACHE STRING "LAMMPS GPU precision")
-    set(GPU_PREC_VALUES double mixed single)
-    set_property(CACHE GPU_PREC PROPERTY STRINGS ${GPU_PREC_VALUES})
-    validate_option(GPU_PREC GPU_PREC_VALUES)
-    string(TOUPPER ${GPU_PREC} GPU_PREC)
-
-    if(GPU_PREC STREQUAL "DOUBLE")
-      set(GPU_PREC_SETTING "DOUBLE_DOUBLE")
-    elseif(GPU_PREC STREQUAL "MIXED")
-      set(GPU_PREC_SETTING "SINGLE_DOUBLE")
-    elseif(GPU_PREC STREQUAL "SINGLE")
-      set(GPU_PREC_SETTING "SINGLE_SINGLE")
-    endif()
-
-    file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
-    file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
-
-    if(GPU_API STREQUAL "CUDA")
-      find_package(CUDA REQUIRED)
-      find_program(BIN2C bin2c)
-      if(NOT BIN2C)
-        message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.")
-      endif()
-      option(CUDPP_OPT "Enable CUDPP_OPT" ON)
-      option(CUDA_MPS_SUPPORT "Enable tweaks to support CUDA Multi-process service (MPS)" OFF)
-      if(CUDA_MPS_SUPPORT)
-        set(GPU_CUDA_MPS_FLAGS "-DCUDA_PROXY")
-      endif()
-
-      set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")
-
-      file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
-      list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
-
-      cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
-
-      if(CUDPP_OPT)
-        cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
-        file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp)
-        file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu)
-      endif()
-
-      # build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
-      # --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
-      set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH} ")
-      # Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0
-      if((CUDA_VERSION VERSION_GREATER "3.1") AND (CUDA_VERSION VERSION_LESS "9.0"))
-        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_20,code=[sm_20,compute_20] ")
-      endif()
-      # Kepler (GPU Arch 3.x) is supported by CUDA 5 and later
-      if(CUDA_VERSION VERSION_GREATER "4.9")
-        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] ")
-      endif()
-      # Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
-      if(CUDA_VERSION VERSION_GREATER "5.9")
-        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] ")
-      endif()
-      # Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
-      if(CUDA_VERSION VERSION_GREATER "7.9")
-        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] ")
-      endif()
-      # Volta (GPU Arch 7.0) is supported by CUDA 9 and later
-      if(CUDA_VERSION VERSION_GREATER "8.9")
-        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_70,code=[sm_70,compute_70] ")
-      endif()
-      # Turing (GPU Arch 7.5) is supported by CUDA 10 and later
-      if(CUDA_VERSION VERSION_GREATER "9.9")
-        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_75,code=[sm_75,compute_75] ")
-      endif()
-
-      cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS
-              -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})
-
-      cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS ${CUDA_REQUEST_PIC}
-              -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})
-
-      foreach(CU_OBJ ${GPU_GEN_OBJS})
-        get_filename_component(CU_NAME ${CU_OBJ} NAME_WE)
-        string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}")
-        add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
-          COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
-          DEPENDS ${CU_OBJ}
-          COMMENT "Generating ${CU_NAME}_cubin.h")
-        list(APPEND GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
-      endforeach()
-      set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h")
-
-
-      add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
-      target_link_libraries(gpu ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
-      target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
-      target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS})
-      if(CUDPP_OPT)
-        target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
-        target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
-      endif()
-
-      list(APPEND LAMMPS_LINK_LIBS gpu)
-
-      add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
-      target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
-      target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
-      target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})
-
-
-    elseif(GPU_API STREQUAL "OPENCL")
-      find_package(OpenCL REQUIRED)
-      set(OCL_TUNE "generic" CACHE STRING "OpenCL Device Tuning")
-      set(OCL_TUNE_VALUES intel fermi kepler cypress generic)
-      set_property(CACHE OCL_TUNE PROPERTY STRINGS ${OCL_TUNE_VALUES})
-      validate_option(OCL_TUNE OCL_TUNE_VALUES)
-      string(TOUPPER ${OCL_TUNE} OCL_TUNE)
-
-      include(OpenCLUtils)
-      set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)
-
-      file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu)
-      list(REMOVE_ITEM GPU_LIB_CU
-        ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu
-        ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu
-        ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu
-        ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu
-        ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu
-        ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu
-        ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu
-      )
-
-      foreach(GPU_KERNEL ${GPU_LIB_CU})
-          get_filename_component(basename ${GPU_KERNEL} NAME_WE)
-          string(SUBSTRING ${basename} 4 -1 KERNEL_NAME)
-          GenerateOpenCLHeader(${KERNEL_NAME} ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h ${OCL_COMMON_HEADERS} ${GPU_KERNEL})
-          list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h)
-      endforeach()
-
-      GenerateOpenCLHeader(gayberne ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu)
-      GenerateOpenCLHeader(gayberne_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu)
-      GenerateOpenCLHeader(re_squared ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu)
-      GenerateOpenCLHeader(re_squared_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu)
-      GenerateOpenCLHeader(tersoff ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu)
-      GenerateOpenCLHeader(tersoff_zbl ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu)
-      GenerateOpenCLHeader(tersoff_mod ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu)
-
-      list(APPEND GPU_LIB_SOURCES
-        ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h
-        ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h
-        ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h
-        ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h
-        ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h
-        ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h
-        ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h
-      )
-
-      add_library(gpu STATIC ${GPU_LIB_SOURCES})
-      target_link_libraries(gpu ${OpenCL_LIBRARIES})
-      target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu ${OpenCL_INCLUDE_DIRS})
-      target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -D${OCL_TUNE}_OCL -DMPI_GERYON -DUCL_NO_EXIT)
-      target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)
-
-      list(APPEND LAMMPS_LINK_LIBS gpu)
-
-      add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
-      target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)
-      target_link_libraries(ocl_get_devices PRIVATE ${OpenCL_LIBRARIES})
-      target_include_directories(ocl_get_devices PRIVATE ${OpenCL_INCLUDE_DIRS})
-    endif()
-
-    # GPU package
-    FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX)
-
-    set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
-
-    # detects styles which have GPU version
-    RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)
-
-    get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
-
-    list(APPEND LIB_SOURCES ${GPU_SOURCES})
-    include_directories(${GPU_SOURCES_DIR})
-endif()
+include(Packages/CORESHELL)
+include(Packages/QEQ)
+include(Packages/USER-OMP)
+include(Packages/USER-SDPD)
+include(Packages/KOKKOS)
+include(Packages/OPT)
+include(Packages/USER-INTEL)
+include(Packages/GPU)
 
 ######################################################
 # Generate style headers based on global list of
diff --git a/cmake/Modules/Packages/CORESHELL.cmake b/cmake/Modules/Packages/CORESHELL.cmake
new file mode 100644
index 0000000000..591477c899
--- /dev/null
+++ b/cmake/Modules/Packages/CORESHELL.cmake
@@ -0,0 +1,13 @@
+if(PKG_CORESHELL)
+    set(CORESHELL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/CORESHELL)
+    set(CORESHELL_SOURCES)
+    set_property(GLOBAL PROPERTY "CORESHELL_SOURCES" "${CORESHELL_SOURCES}")
+
+    # detects styles which have a CORESHELL version
+    RegisterStylesExt(${CORESHELL_SOURCES_DIR} cs CORESHELL_SOURCES)
+
+    get_property(CORESHELL_SOURCES GLOBAL PROPERTY CORESHELL_SOURCES)
+
+    list(APPEND LIB_SOURCES ${CORESHELL_SOURCES})
+    include_directories(${CORESHELL_SOURCES_DIR})
+endif()
diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
new file mode 100644
index 0000000000..dab9d51a3f
--- /dev/null
+++ b/cmake/Modules/Packages/GPU.cmake
@@ -0,0 +1,194 @@
+if(PKG_GPU)
+    if (CMAKE_VERSION VERSION_LESS "3.1")
+      message(FATAL_ERROR "For the GPU package you need at least cmake-3.1")
+    endif()
+    set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
+    set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
+                    ${GPU_SOURCES_DIR}/fix_gpu.h
+                    ${GPU_SOURCES_DIR}/fix_gpu.cpp)
+
+    set(GPU_API "opencl" CACHE STRING "API used by GPU package")
+    set(GPU_API_VALUES opencl cuda)
+    set_property(CACHE GPU_API PROPERTY STRINGS ${GPU_API_VALUES})
+    validate_option(GPU_API GPU_API_VALUES)
+    string(TOUPPER ${GPU_API} GPU_API)
+
+    set(GPU_PREC "mixed" CACHE STRING "LAMMPS GPU precision")
+    set(GPU_PREC_VALUES double mixed single)
+    set_property(CACHE GPU_PREC PROPERTY STRINGS ${GPU_PREC_VALUES})
+    validate_option(GPU_PREC GPU_PREC_VALUES)
+    string(TOUPPER ${GPU_PREC} GPU_PREC)
+
+    if(GPU_PREC STREQUAL "DOUBLE")
+      set(GPU_PREC_SETTING "DOUBLE_DOUBLE")
+    elseif(GPU_PREC STREQUAL "MIXED")
+      set(GPU_PREC_SETTING "SINGLE_DOUBLE")
+    elseif(GPU_PREC STREQUAL "SINGLE")
+      set(GPU_PREC_SETTING "SINGLE_SINGLE")
+    endif()
+
+    file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
+    file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
+
+    if(GPU_API STREQUAL "CUDA")
+      find_package(CUDA REQUIRED)
+      find_program(BIN2C bin2c)
+      if(NOT BIN2C)
+        message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.")
+      endif()
+      option(CUDPP_OPT "Enable CUDPP_OPT" ON)
+      option(CUDA_MPS_SUPPORT "Enable tweaks to support CUDA Multi-process service (MPS)" OFF)
+      if(CUDA_MPS_SUPPORT)
+        set(GPU_CUDA_MPS_FLAGS "-DCUDA_PROXY")
+      endif()
+
+      set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")
+
+      file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
+      list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
+
+      cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
+
+      if(CUDPP_OPT)
+        cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
+        file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp)
+        file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu)
+      endif()
+
+      # build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
+      # --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
+      set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH} ")
+      # Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0
+      if((CUDA_VERSION VERSION_GREATER "3.1") AND (CUDA_VERSION VERSION_LESS "9.0"))
+        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_20,code=[sm_20,compute_20] ")
+      endif()
+      # Kepler (GPU Arch 3.x) is supported by CUDA 5 and later
+      if(CUDA_VERSION VERSION_GREATER "4.9")
+        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] ")
+      endif()
+      # Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
+      if(CUDA_VERSION VERSION_GREATER "5.9")
+        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] ")
+      endif()
+      # Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
+      if(CUDA_VERSION VERSION_GREATER "7.9")
+        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] ")
+      endif()
+      # Volta (GPU Arch 7.0) is supported by CUDA 9 and later
+      if(CUDA_VERSION VERSION_GREATER "8.9")
+        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_70,code=[sm_70,compute_70] ")
+      endif()
+      # Turing (GPU Arch 7.5) is supported by CUDA 10 and later
+      if(CUDA_VERSION VERSION_GREATER "9.9")
+        string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_75,code=[sm_75,compute_75] ")
+      endif()
+
+      cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS
+              -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})
+
+      cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS ${CUDA_REQUEST_PIC}
+              -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})
+
+      foreach(CU_OBJ ${GPU_GEN_OBJS})
+        get_filename_component(CU_NAME ${CU_OBJ} NAME_WE)
+        string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}")
+        add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
+          COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
+          DEPENDS ${CU_OBJ}
+          COMMENT "Generating ${CU_NAME}_cubin.h")
+        list(APPEND GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
+      endforeach()
+      set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h")
+
+
+      add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
+      target_link_libraries(gpu ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
+      target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
+      target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS})
+      if(CUDPP_OPT)
+        target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
+        target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
+      endif()
+
+      list(APPEND LAMMPS_LINK_LIBS gpu)
+
+      add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
+      target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
+      target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
+      target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})
+
+
+    elseif(GPU_API STREQUAL "OPENCL")
+      find_package(OpenCL REQUIRED)
+      set(OCL_TUNE "generic" CACHE STRING "OpenCL Device Tuning")
+      set(OCL_TUNE_VALUES intel fermi kepler cypress generic)
+      set_property(CACHE OCL_TUNE PROPERTY STRINGS ${OCL_TUNE_VALUES})
+      validate_option(OCL_TUNE OCL_TUNE_VALUES)
+      string(TOUPPER ${OCL_TUNE} OCL_TUNE)
+
+      include(OpenCLUtils)
+      set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)
+
+      file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu)
+      list(REMOVE_ITEM GPU_LIB_CU
+        ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu
+        ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu
+        ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu
+        ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu
+        ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu
+        ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu
+        ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu
+      )
+
+      foreach(GPU_KERNEL ${GPU_LIB_CU})
+          get_filename_component(basename ${GPU_KERNEL} NAME_WE)
+          string(SUBSTRING ${basename} 4 -1 KERNEL_NAME)
+          GenerateOpenCLHeader(${KERNEL_NAME} ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h ${OCL_COMMON_HEADERS} ${GPU_KERNEL})
+          list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h)
+      endforeach()
+
+      GenerateOpenCLHeader(gayberne ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu)
+      GenerateOpenCLHeader(gayberne_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu)
+      GenerateOpenCLHeader(re_squared ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu)
+      GenerateOpenCLHeader(re_squared_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu)
+      GenerateOpenCLHeader(tersoff ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu)
+      GenerateOpenCLHeader(tersoff_zbl ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu)
+      GenerateOpenCLHeader(tersoff_mod ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu)
+
+      list(APPEND GPU_LIB_SOURCES
+        ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h
+        ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h
+        ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h
+        ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h
+        ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h
+        ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h
+        ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h
+      )
+
+      add_library(gpu STATIC ${GPU_LIB_SOURCES})
+      target_link_libraries(gpu ${OpenCL_LIBRARIES})
+      target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu ${OpenCL_INCLUDE_DIRS})
+      target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -D${OCL_TUNE}_OCL -DMPI_GERYON -DUCL_NO_EXIT)
+      target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)
+
+      list(APPEND LAMMPS_LINK_LIBS gpu)
+
+      add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
+      target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)
+      target_link_libraries(ocl_get_devices PRIVATE ${OpenCL_LIBRARIES})
+      target_include_directories(ocl_get_devices PRIVATE ${OpenCL_INCLUDE_DIRS})
+    endif()
+
+    # GPU package
+    FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX)
+
+    set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
+
+    # detects styles which have GPU version
+    RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)
+
+    get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
+
+    list(APPEND LIB_SOURCES ${GPU_SOURCES})
+    include_directories(${GPU_SOURCES_DIR})
+endif()
diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
new file mode 100644
index 0000000000..2f7d401802
--- /dev/null
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -0,0 +1,53 @@
+if(PKG_KOKKOS)
+  set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
+  set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
+  add_definitions(-DLMP_KOKKOS)
+  add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})
+
+  set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src
+                          ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src
+                          ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src
+                          ${LAMMPS_LIB_KOKKOS_BIN_DIR})
+  include_directories(${Kokkos_INCLUDE_DIRS})
+  list(APPEND LAMMPS_LINK_LIBS kokkos)
+
+  set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS)
+  set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)
+
+  if(PKG_KSPACE)
+    list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp)
+  endif()
+
+  set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
+
+  # detects styles which have KOKKOS version
+  RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES)
+
+  # register kokkos-only styles
+  RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h)
+  RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h)
+
+  if(PKG_USER-DPD)
+    get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
+    list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.cpp)
+    RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.h)
+    set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
+  endif()
+
+  get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
+
+  list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES})
+  include_directories(${KOKKOS_PKG_SOURCES_DIR})
+endif()
diff --git a/cmake/Modules/Packages/OPT.cmake b/cmake/Modules/Packages/OPT.cmake
new file mode 100644
index 0000000000..f2802c757b
--- /dev/null
+++ b/cmake/Modules/Packages/OPT.cmake
@@ -0,0 +1,13 @@
+if(PKG_OPT)
+    set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT)
+    set(OPT_SOURCES)
+    set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}")
+
+    # detects styles which have OPT version
+    RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES)
+
+    get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES)
+
+    list(APPEND LIB_SOURCES ${OPT_SOURCES})
+    include_directories(${OPT_SOURCES_DIR})
+endif()
diff --git a/cmake/Modules/Packages/QEQ.cmake b/cmake/Modules/Packages/QEQ.cmake
new file mode 100644
index 0000000000..94cca30540
--- /dev/null
+++ b/cmake/Modules/Packages/QEQ.cmake
@@ -0,0 +1,20 @@
+# Fix qeq/fire requires MANYBODY (i.e. COMB and COMB3) to be installed
+if(PKG_QEQ)
+  set(QEQ_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/QEQ)
+  file(GLOB QEQ_HEADERS ${QEQ_SOURCES_DIR}/fix*.h)
+  file(GLOB QEQ_SOURCES ${QEQ_SOURCES_DIR}/fix*.cpp)
+
+  if(NOT PKG_MANYBODY)
+    list(REMOVE_ITEM QEQ_HEADERS ${QEQ_SOURCES_DIR}/fix_qeq_fire.h)
+    list(REMOVE_ITEM QEQ_SOURCES ${QEQ_SOURCES_DIR}/fix_qeq_fire.cpp)
+  endif()
+  set_property(GLOBAL PROPERTY "QEQ_SOURCES" "${QEQ_SOURCES}")
+
+  foreach(MY_HEADER ${QEQ_HEADERS})
+    AddStyleHeader(${MY_HEADER} FIX)
+  endforeach()
+
+  get_property(QEQ_SOURCES GLOBAL PROPERTY QEQ_SOURCES)
+  list(APPEND LIB_SOURCES ${QEQ_SOURCES})
+  include_directories(${QEQ_SOURCES_DIR})
+endif()
diff --git a/cmake/Modules/Packages/USER-INTEL.cmake b/cmake/Modules/Packages/USER-INTEL.cmake
new file mode 100644
index 0000000000..5295ed42d5
--- /dev/null
+++ b/cmake/Modules/Packages/USER-INTEL.cmake
@@ -0,0 +1,119 @@
+if(PKG_USER-INTEL)
+  include(CheckIncludeFile)
+  check_include_file(immintrin.h FOUND_IMMINTRIN)
+  if(NOT FOUND_IMMINTRIN)
+    message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it")
+  endif()
+
+  add_definitions(-DLMP_USER_INTEL)
+
+  set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")
+  set(INTEL_ARCH_VALUES cpu knl)
+  set_property(CACHE INTEL_ARCH PROPERTY STRINGS ${INTEL_ARCH_VALUES})
+  validate_option(INTEL_ARCH INTEL_ARCH_VALUES)
+  string(TOUPPER ${INTEL_ARCH} INTEL_ARCH)
+
+  find_package(Threads QUIET)
+  if(Threads_FOUND)
+    set(INTEL_LRT_MODE "threads" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
+  else()
+    set(INTEL_LRT_MODE "none" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
+  endif()
+  set(INTEL_LRT_VALUES none threads c++11)
+  set_property(CACHE INTEL_LRT_MODE PROPERTY STRINGS ${INTEL_LRT_VALUES})
+  validate_option(INTEL_LRT_MODE INTEL_LRT_VALUES)
+  string(TOUPPER ${INTEL_LRT_MODE} INTEL_LRT_MODE)
+  if(INTEL_LRT_MODE STREQUAL "THREADS")
+    if(Threads_FOUND)
+      add_definitions(-DLMP_INTEL_USELRT)
+      list(APPEND LAMMPS_LINK_LIBS ${CMAKE_THREAD_LIBS_INIT})
+    else()
+      message(FATAL_ERROR "Must have working threads library for Long-range thread support")
+    endif()
+  endif()
+  if(INTEL_LRT_MODE STREQUAL "C++11")
+    add_definitions(-DLMP_INTEL_USERLRT -DLMP_INTEL_LRT11)
+  endif()
+
+  if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
+    if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16)
+      message(FATAL_ERROR "USER-INTEL needs at least a 2016 Intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
+    endif()
+  else()
+    message(WARNING "USER-INTEL gives best performance with Intel compilers")
+  endif()
+
+  find_package(TBB QUIET)
+  if(TBB_FOUND)
+    list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES})
+  else()
+    add_definitions(-DLMP_INTEL_NO_TBB)
+    if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
+      message(WARNING "USER-INTEL with Intel compilers should use TBB malloc libraries")
+    endif()
+  endif()
+
+  find_package(MKL QUIET)
+  if(MKL_FOUND)
+    add_definitions(-DLMP_USE_MKL_RNG)
+    list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})
+  else()
+    message(STATUS "Pair style dpd/intel will be faster with MKL libraries")
+  endif()
+
+  if((NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "64") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "128") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "256"))
+    message(FATAL_ERROR "USER-INTEL only supports memory alignment of 64, 128 or 256 on this platform")
+  endif()
+
+  if(INTEL_ARCH STREQUAL "KNL")
+    if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
+      message(FATAL_ERROR "Must use Intel compiler with USER-INTEL for KNL architecture")
+    endif()
+    set(CMAKE_EXE_LINKER_FLAGS  "${CMAKE_EXE_LINKER_FLAGS} -xHost -qopenmp -qoffload")
+    set(MIC_OPTIONS "-qoffload-option,mic,compiler,\"-fp-model fast=2 -mGLOB_default_function_attrs=\\\"gather_scatter_loop_unroll=4\\\"\"")
+    add_compile_options(-xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${MIC_OPTIONS})
+    add_definitions(-DLMP_INTEL_OFFLOAD)
+  else()
+    if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
+      if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
+        set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512")
+      else()
+        set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xHost")
+      endif()
+      include(CheckCXXCompilerFlag)
+      foreach(_FLAG -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -restrict)
+        check_cxx_compiler_flag("${__FLAG}" COMPILER_SUPPORTS${_FLAG})
+        if(COMPILER_SUPPORTS${_FLAG})
+          add_compile_options(${_FLAG})
+        endif()
+      endforeach()
+    else()
+      add_compile_options(-O3 -ffast-math)
+    endif()
+  endif()
+
+  # collect sources
+  set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
+  set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/fix_intel.cpp
+                         ${USER-INTEL_SOURCES_DIR}/fix_nh_intel.cpp
+                         ${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
+                         ${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
+                         ${USER-INTEL_SOURCES_DIR}/npair_intel.cpp)
+
+  set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")
+
+  # detect styles which have a USER-INTEL version
+  RegisterStylesExt(${USER-INTEL_SOURCES_DIR} intel USER-INTEL_SOURCES)
+  RegisterNBinStyle(${USER-INTEL_SOURCES_DIR}/nbin_intel.h)
+  RegisterNPairStyle(${USER-INTEL_SOURCES_DIR}/npair_intel.h)
+  RegisterFixStyle(${USER-INTEL_SOURCES_DIR}/fix_intel.h)
+
+  get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)
+  if(PKG_KSPACE)
+    list(APPEND USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)
+    RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h)
+  endif()
+
+  list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES})
+  include_directories(${USER-INTEL_SOURCES_DIR})
+endif()
diff --git a/cmake/Modules/Packages/USER-OMP.cmake b/cmake/Modules/Packages/USER-OMP.cmake
new file mode 100644
index 0000000000..668f42f10a
--- /dev/null
+++ b/cmake/Modules/Packages/USER-OMP.cmake
@@ -0,0 +1,42 @@
+if(PKG_USER-OMP)
+    set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP)
+    set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp
+                         ${USER-OMP_SOURCES_DIR}/thr_omp.cpp
+                         ${USER-OMP_SOURCES_DIR}/fix_omp.cpp
+                         ${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp
+                         ${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp
+                         ${USER-OMP_SOURCES_DIR}/domain_omp.cpp)
+    add_definitions(-DLMP_USER_OMP)
+    set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}")
+
+    # detects styles which have USER-OMP version
+    RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES)
+    RegisterFixStyle(${USER-OMP_SOURCES_DIR}/fix_omp.h)
+
+    get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)
+
+    # manually add package dependent source files from USER-OMP that do not provide styles
+
+    if(PKG_ASPHERE)
+      list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_nh_asphere_omp.cpp)
+    endif()
+
+    if(PKG_RIGID)
+      list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_rigid_nh_omp.cpp)
+    endif()
+
+    if(PKG_USER-REAXC)
+      list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/reaxc_bond_orders_omp.cpp
+                                   ${USER-OMP_SOURCES_DIR}/reaxc_hydrogen_bonds_omp.cpp
+                                   ${USER-OMP_SOURCES_DIR}/reaxc_nonbonded_omp.cpp
+                                   ${USER-OMP_SOURCES_DIR}/reaxc_bonds_omp.cpp
+                                   ${USER-OMP_SOURCES_DIR}/reaxc_init_md_omp.cpp
+                                   ${USER-OMP_SOURCES_DIR}/reaxc_torsion_angles_omp.cpp
+                                   ${USER-OMP_SOURCES_DIR}/reaxc_forces_omp.cpp
+                                   ${USER-OMP_SOURCES_DIR}/reaxc_multi_body_omp.cpp
+                                   ${USER-OMP_SOURCES_DIR}/reaxc_valence_angles_omp.cpp)
+    endif()
+
+    list(APPEND LIB_SOURCES ${USER-OMP_SOURCES})
+    include_directories(${USER-OMP_SOURCES_DIR})
+endif()
diff --git a/cmake/Modules/Packages/USER-SDPD.cmake b/cmake/Modules/Packages/USER-SDPD.cmake
new file mode 100644
index 0000000000..530dcf2bd9
--- /dev/null
+++ b/cmake/Modules/Packages/USER-SDPD.cmake
@@ -0,0 +1,13 @@
+# Fix rigid/meso requires RIGID to be installed
+if(PKG_USER-SDPD)
+  set(USER-SDPD_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-SDPD)
+
+  get_property(hlist GLOBAL PROPERTY FIX)
+  if(NOT PKG_RIGID)
+    list(REMOVE_ITEM hlist ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.h)
+    list(REMOVE_ITEM LIB_SOURCES ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.cpp)
+  endif()
+  set_property(GLOBAL PROPERTY FIX "${hlist}")
+
+  include_directories(${USER-SDPD_SOURCES_DIR})
+endif()

From e788d326781bec8e6fac44596a4fce87c3c9f11e Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 04:02:08 -0400
Subject: [PATCH 196/760] Move autogen check into utility function

---
 cmake/CMakeLists.txt            | 17 +----------------
 cmake/Modules/LAMMPSUtils.cmake | 19 +++++++++++++++++++
 2 files changed, 20 insertions(+), 16 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 6cb595e89e..49a4b98a1e 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -41,22 +41,7 @@ string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
 
 # check for files auto-generated by make-based buildsystem
 # this is fast, so check for it all the time
-message(STATUS "Running check for auto-generated files from make-based build system")
-file(GLOB SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/style_*.h)
-file(GLOB SRC_AUTOGEN_PACKAGES ${LAMMPS_SOURCE_DIR}/packages_*.h)
-list(APPEND SRC_AUTOGEN_FILES ${SRC_AUTOGEN_PACKAGES} ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h ${LAMMPS_SOURCE_DIR}/lmpgitversion.h)
-foreach(_SRC ${SRC_AUTOGEN_FILES})
-  get_filename_component(FILENAME "${_SRC}" NAME)
-  if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME})
-    message(FATAL_ERROR "\n########################################################################\n"
-                          "Found header file(s) generated by the make-based build system\n"
-                          "\n"
-                          "Please run\n"
-                          "make -C ${LAMMPS_SOURCE_DIR} purge\n"
-                          "to remove\n"
-                          "########################################################################")
-  endif()
-endforeach()
+check_for_autogen_files(${LAMMPS_SOURCE_DIR})
 
 ######################################################################
 # compiler tests
diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index ca9d3b72ca..3ea2b3cb7e 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -45,6 +45,25 @@ function(get_lammps_version version_header variable)
     set(${variable} "${year}${month}${day}" PARENT_SCOPE)
 endfunction()
 
+function(check_for_autogen_files source_dir)
+    message(STATUS "Running check for auto-generated files from make-based build system")
+    file(GLOB SRC_AUTOGEN_FILES ${source_dir}/style_*.h)
+    file(GLOB SRC_AUTOGEN_PACKAGES ${source_dir}/packages_*.h)
+    list(APPEND SRC_AUTOGEN_FILES ${SRC_AUTOGEN_PACKAGES} ${source_dir}/lmpinstalledpkgs.h ${source_dir}/lmpgitversion.h)
+    foreach(_SRC ${SRC_AUTOGEN_FILES})
+      get_filename_component(FILENAME "${_SRC}" NAME)
+      if(EXISTS ${source_dir}/${FILENAME})
+        message(FATAL_ERROR "\n########################################################################\n"
+                              "Found header file(s) generated by the make-based build system\n"
+                              "\n"
+                              "Please run\n"
+                              "make -C ${source_dir} purge\n"
+                              "to remove\n"
+                              "########################################################################")
+      endif()
+    endforeach()
+endfunction()
+
 macro(pkg_depends PKG1 PKG2)
   if(PKG_${PKG1} AND NOT (PKG_${PKG2} OR BUILD_${PKG2}))
     message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}")

From 203c6d122b413758efd07854814b4fce7fd74def Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 21:37:34 -0400
Subject: [PATCH 197/760] Move KSPACE CMake configuration into its own file

---
 cmake/CMakeLists.txt                | 39 +----------------------------
 cmake/Modules/Packages/KSPACE.cmake | 38 ++++++++++++++++++++++++++++
 2 files changed, 39 insertions(+), 38 deletions(-)
 create mode 100644 cmake/Modules/Packages/KSPACE.cmake

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 49a4b98a1e..8b82668d42 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -227,44 +227,7 @@ if(BUILD_OMP)
   set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
 endif()
 
-if(PKG_KSPACE)
-  option(FFT_SINGLE "Use single precision FFT instead of double" OFF)
-  set(FFTW "FFTW3")
-  if(FFT_SINGLE)
-    set(FFTW "FFTW3F")
-    add_definitions(-DFFT_SINGLE)
-  endif()
-  find_package(${FFTW} QUIET)
-  if(${FFTW}_FOUND)
-    set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package")
-  else()
-    set(FFT "KISS" CACHE STRING "FFT library for KSPACE package")
-  endif()
-  set(FFT_VALUES KISS ${FFTW} MKL)
-  set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES})
-  validate_option(FFT FFT_VALUES)
-  string(TOUPPER ${FFT} FFT)
-  if(NOT FFT STREQUAL "KISS")
-    find_package(${FFT} REQUIRED)
-    if(NOT FFT STREQUAL "FFTW3F")
-      add_definitions(-DFFT_FFTW)
-    else()
-      add_definitions(-DFFT_${FFT})
-    endif()
-    include_directories(${${FFT}_INCLUDE_DIRS})
-    list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES})
-  else()
-    add_definitions(-DFFT_KISS)
-  endif()
-  set(FFT_PACK "array" CACHE STRING "Optimization for FFT")
-  set(FFT_PACK_VALUES array pointer memcpy)
-  set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES})
-  validate_option(FFT_PACK FFT_PACK_VALUES)
-  if(NOT FFT_PACK STREQUAL "array")
-    string(TOUPPER ${FFT_PACK} FFT_PACK)
-    add_definitions(-DFFT_PACK_${FFT_PACK})
-  endif()
-endif()
+include(Packages/KSPACE)
 
 if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-PLUMED OR PKG_USER-QUIP OR PKG_LATTE)
   find_package(LAPACK)
diff --git a/cmake/Modules/Packages/KSPACE.cmake b/cmake/Modules/Packages/KSPACE.cmake
new file mode 100644
index 0000000000..6938a93a36
--- /dev/null
+++ b/cmake/Modules/Packages/KSPACE.cmake
@@ -0,0 +1,38 @@
+if(PKG_KSPACE)
+  option(FFT_SINGLE "Use single precision FFT instead of double" OFF)
+  set(FFTW "FFTW3")
+  if(FFT_SINGLE)
+    set(FFTW "FFTW3F")
+    add_definitions(-DFFT_SINGLE)
+  endif()
+  find_package(${FFTW} QUIET)
+  if(${FFTW}_FOUND)
+    set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package")
+  else()
+    set(FFT "KISS" CACHE STRING "FFT library for KSPACE package")
+  endif()
+  set(FFT_VALUES KISS ${FFTW} MKL)
+  set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES})
+  validate_option(FFT FFT_VALUES)
+  string(TOUPPER ${FFT} FFT)
+  if(NOT FFT STREQUAL "KISS")
+    find_package(${FFT} REQUIRED)
+    if(NOT FFT STREQUAL "FFTW3F")
+      add_definitions(-DFFT_FFTW)
+    else()
+      add_definitions(-DFFT_${FFT})
+    endif()
+    include_directories(${${FFT}_INCLUDE_DIRS})
+    list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES})
+  else()
+    add_definitions(-DFFT_KISS)
+  endif()
+  set(FFT_PACK "array" CACHE STRING "Optimization for FFT")
+  set(FFT_PACK_VALUES array pointer memcpy)
+  set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES})
+  validate_option(FFT_PACK FFT_PACK_VALUES)
+  if(NOT FFT_PACK STREQUAL "array")
+    string(TOUPPER ${FFT_PACK} FFT_PACK)
+    add_definitions(-DFFT_PACK_${FFT_PACK})
+  endif()
+endif()

From 4ecd81f81bc2297469f62b318fe1c5c087ce53a9 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 21:48:05 -0400
Subject: [PATCH 198/760] Move CMake configuration of PYTHON package into its
 own file

---
 cmake/CMakeLists.txt                | 9 ++-------
 cmake/Modules/Packages/PYTHON.cmake | 6 ++++++
 2 files changed, 8 insertions(+), 7 deletions(-)
 create mode 100644 cmake/Modules/Packages/PYTHON.cmake

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 8b82668d42..8ca80714e1 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -227,7 +227,6 @@ if(BUILD_OMP)
   set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
 endif()
 
-include(Packages/KSPACE)
 
 if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-PLUMED OR PKG_USER-QUIP OR PKG_LATTE)
   find_package(LAPACK)
@@ -242,12 +241,6 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-PLUMED OR PKG_USER-QUI
   endif()
 endif()
 
-if(PKG_PYTHON)
-  find_package(PythonLibs REQUIRED)
-  add_definitions(-DLMP_PYTHON)
-  include_directories(${PYTHON_INCLUDE_DIR})
-  list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY})
-endif()
 
 find_package(JPEG QUIET)
 option(WITH_JPEG "Enable JPEG support" ${JPEG_FOUND})
@@ -303,6 +296,8 @@ else()
   set(CUDA_REQUEST_PIC)
 endif()
 
+include(Packages/KSPACE)
+include(Packages/PYTHON)
 include(Packages/VORONOI)
 include(Packages/USER-SCAFACOS)
 include(Packages/USER-PLUMED)
diff --git a/cmake/Modules/Packages/PYTHON.cmake b/cmake/Modules/Packages/PYTHON.cmake
new file mode 100644
index 0000000000..4f8959ae38
--- /dev/null
+++ b/cmake/Modules/Packages/PYTHON.cmake
@@ -0,0 +1,6 @@
+if(PKG_PYTHON)
+  find_package(PythonLibs REQUIRED)
+  add_definitions(-DLMP_PYTHON)
+  include_directories(${PYTHON_INCLUDE_DIR})
+  list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY})
+endif()

From 4ac100fe6958802e4e5fdb9c6badc435a37d682f Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 22:05:53 -0400
Subject: [PATCH 199/760] Define additional LAMMPS_*_DIRS to remove relative
 paths later

---
 cmake/CMakeLists.txt | 19 +++++++++++--------
 1 file changed, 11 insertions(+), 8 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 8ca80714e1..3c35d3f28a 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -10,6 +10,9 @@ get_filename_component(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src ABSO
 get_filename_component(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib ABSOLUTE)
 get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE)
 get_filename_component(LAMMPS_DOC_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../doc ABSOLUTE)
+get_filename_component(LAMMPS_TOOLS_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../tools ABSOLUTE)
+get_filename_component(LAMMPS_PYTHON_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../python ABSOLUTE)
+get_filename_component(LAMMPS_POTENTIALS_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../potentials ABSOLUTE)
 
 find_package(Git)
 
@@ -537,7 +540,7 @@ if(BUILD_EXE)
   endif()
 
   enable_language(C)
-  get_filename_component(MSI2LMP_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../tools/msi2lmp/src ABSOLUTE)
+  get_filename_component(MSI2LMP_SOURCE_DIR ${LAMMPS_TOOLS_DIR}/msi2lmp/src ABSOLUTE)
   file(GLOB MSI2LMP_SOURCES ${MSI2LMP_SOURCE_DIR}/[^.]*.c)
   add_executable(msi2lmp ${MSI2LMP_SOURCES})
   target_link_libraries(msi2lmp m)
@@ -551,11 +554,11 @@ include(Documentation)
 ###############################################################################
 # Install potential and force field files in data directory
 ###############################################################################
-set(LAMMPS_POTENTIALS_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/potentials)
-install(DIRECTORY ${LAMMPS_SOURCE_DIR}/../potentials/ DESTINATION ${LAMMPS_POTENTIALS_DIR})
+set(LAMMPS_INSTALL_POTENTIALS_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/potentials)
+install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_POTENTIALS_DIR})
 
-set(LAMMPS_FRC_FILES_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/frc_files)
-install(DIRECTORY ${LAMMPS_SOURCE_DIR}/../tools/msi2lmp/frc_files/ DESTINATION ${LAMMPS_FRC_FILES_DIR})
+set(LAMMPS_INSTALL_FRC_FILES_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/frc_files)
+install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files/ DESTINATION ${LAMMPS_INSTALL_FRC_FILES_DIR})
 
 configure_file(etc/profile.d/lammps.sh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh @ONLY)
 configure_file(etc/profile.d/lammps.csh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh @ONLY)
@@ -577,9 +580,9 @@ if(BUILD_LIB AND BUILD_SHARED_LIBS)
     add_custom_target(
       install-python
       ${PYTHON_EXECUTABLE} install.py -v ${LAMMPS_SOURCE_DIR}/version.h
-      -m ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py
+      -m ${LAMMPS_PYTHON_DIR}/lammps.py
       -l ${CMAKE_BINARY_DIR}/liblammps${CMAKE_SHARED_LIBRARY_SUFFIX}
-      WORKING_DIRECTORY  ${CMAKE_CURRENT_SOURCE_DIR}/../python
+      WORKING_DIRECTORY  ${LAMMPS_PYTHON_DIR}
       COMMENT "Installing LAMMPS Python module")
   else()
     add_custom_target(
@@ -604,7 +607,7 @@ if((BUILD_LIB AND BUILD_SHARED_LIBS) OR (PKG_PYTHON))
       -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))"
       OUTPUT_VARIABLE PYTHON_DEFAULT_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE)
     set(PYTHON_INSTDIR ${PYTHON_DEFAULT_INSTDIR} CACHE PATH "Installation folder for LAMMPS Python module")
-    install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR})
+    install(FILES ${LAMMPS_PYTHON_DIR}/lammps.py DESTINATION ${PYTHON_INSTDIR})
   endif()
 endif()
 

From 591e6836fd6b6fba87b1c6255a155ebe4a92c442 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 22:24:59 -0400
Subject: [PATCH 200/760] Move CMake configuration for USER-H5MD into its own
 file

---
 cmake/CMakeLists.txt                       | 15 +--------------
 cmake/Modules/Packages/LATTE.cmake         |  1 +
 cmake/Modules/Packages/USER-H5MD.cmake     |  8 ++++++++
 cmake/Modules/Packages/USER-QMMM.cmake     |  3 +++
 cmake/Modules/Packages/USER-QUIP.cmake     |  1 +
 cmake/Modules/Packages/USER-SCAFACOS.cmake |  3 +++
 6 files changed, 17 insertions(+), 14 deletions(-)
 create mode 100644 cmake/Modules/Packages/USER-H5MD.cmake

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 3c35d3f28a..8c195068b9 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -134,14 +134,6 @@ endforeach()
 ######################################################
 # packages with special compiler needs or external libs
 ######################################################
-if(PKG_USER-QUIP OR PKG_USER-QMMM OR PKG_LATTE OR PKG_USER-SCAFACOS)
-  enable_language(Fortran)
-endif()
-
-if(PKG_USER-H5MD OR PKG_USER-QMMM OR PKG_USER-SCAFACOS)
-  enable_language(C)
-endif()
-
 include_directories(${LAMMPS_SOURCE_DIR})
 
 if(PKG_USER-ADIOS)
@@ -433,12 +425,7 @@ if(PKG_USER-ATC)
   target_link_libraries(atc ${LAPACK_LIBRARIES})
 endif()
 
-if(PKG_USER-H5MD)
-  find_package(HDF5 REQUIRED)
-  target_link_libraries(h5md ${HDF5_LIBRARIES})
-  target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS})
-  include_directories(${HDF5_INCLUDE_DIRS})
-endif()
+include(Packages/USER-H5MD)
 
 ######################################################################
 # packages which selectively include variants based on enabled styles
diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake
index 9aa813a6e4..a709561562 100644
--- a/cmake/Modules/Packages/LATTE.cmake
+++ b/cmake/Modules/Packages/LATTE.cmake
@@ -1,4 +1,5 @@
 if(PKG_LATTE)
+  enable_language(Fortran)
   find_package(LATTE)
   if(LATTE_FOUND)
     set(DOWNLOAD_LATTE_DEFAULT OFF)
diff --git a/cmake/Modules/Packages/USER-H5MD.cmake b/cmake/Modules/Packages/USER-H5MD.cmake
new file mode 100644
index 0000000000..40ea7b7444
--- /dev/null
+++ b/cmake/Modules/Packages/USER-H5MD.cmake
@@ -0,0 +1,8 @@
+if(PKG_USER-H5MD)
+  enable_language(C)
+
+  find_package(HDF5 REQUIRED)
+  target_link_libraries(h5md ${HDF5_LIBRARIES})
+  target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS})
+  include_directories(${HDF5_INCLUDE_DIRS})
+endif()
diff --git a/cmake/Modules/Packages/USER-QMMM.cmake b/cmake/Modules/Packages/USER-QMMM.cmake
index 0d3a7de39f..e0ae1a46dc 100644
--- a/cmake/Modules/Packages/USER-QMMM.cmake
+++ b/cmake/Modules/Packages/USER-QMMM.cmake
@@ -1,4 +1,7 @@
 if(PKG_USER-QMMM)
+  enable_language(Fortran)
+  enable_language(C)
+
   message(WARNING "Building QMMM with CMake is still experimental")
   find_package(QE REQUIRED)
   include_directories(${QE_INCLUDE_DIRS})
diff --git a/cmake/Modules/Packages/USER-QUIP.cmake b/cmake/Modules/Packages/USER-QUIP.cmake
index ccefa033ea..93096a2f54 100644
--- a/cmake/Modules/Packages/USER-QUIP.cmake
+++ b/cmake/Modules/Packages/USER-QUIP.cmake
@@ -1,4 +1,5 @@
 if(PKG_USER-QUIP)
+  enable_language(Fortran)
   find_package(QUIP REQUIRED)
   list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES})
 endif()
diff --git a/cmake/Modules/Packages/USER-SCAFACOS.cmake b/cmake/Modules/Packages/USER-SCAFACOS.cmake
index b70dab465a..adb002081f 100644
--- a/cmake/Modules/Packages/USER-SCAFACOS.cmake
+++ b/cmake/Modules/Packages/USER-SCAFACOS.cmake
@@ -1,4 +1,7 @@
 if(PKG_USER-SCAFACOS)
+  enable_language(Fortran)
+  enable_language(C)
+
   find_package(GSL REQUIRED)
   find_package(PkgConfig QUIET)
   set(DOWNLOAD_SCAFACOS_DEFAULT ON)

From b368b11d604ead99fa3ab9a129402a8d7381470f Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 22:31:56 -0400
Subject: [PATCH 201/760] Move ShowHelp test into Testing.cmake

---
 cmake/CMakeLists.txt        | 3 ---
 cmake/Modules/Testing.cmake | 2 ++
 2 files changed, 2 insertions(+), 3 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 8c195068b9..40d3de0e7b 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -522,9 +522,6 @@ if(BUILD_EXE)
   set_target_properties(lmp PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY})
   install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
   install(FILES ${LAMMPS_DOC_DIR}/lammps.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1 RENAME ${LAMMPS_BINARY}.1)
-  if(ENABLE_TESTING)
-    add_test(ShowHelp ${LAMMPS_BINARY} -help)
-  endif()
 
   enable_language(C)
   get_filename_component(MSI2LMP_SOURCE_DIR ${LAMMPS_TOOLS_DIR}/msi2lmp/src ABSOLUTE)
diff --git a/cmake/Modules/Testing.cmake b/cmake/Modules/Testing.cmake
index cac1dd851e..0eeef00fe9 100644
--- a/cmake/Modules/Testing.cmake
+++ b/cmake/Modules/Testing.cmake
@@ -28,6 +28,8 @@ if(ENABLE_TESTING AND BUILD_EXE)
                     "https://github.com/lammps/lammps-testing in LAMMPS_TESTING_SOURCE_DIR")
   endif()
 
+  add_test(ShowHelp ${CMAKE_BINARY_DIR}/${LAMMPS_BINARY} -help)
+
   if(EXISTS ${LAMMPS_TESTING_SOURCE_DIR})
     message(STATUS "Running test discovery...")
 

From ad8fd4a2a46c004dba1313f9daa7896be8052077 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Mon, 10 Jun 2019 16:13:09 -0400
Subject: [PATCH 202/760] Clean up comments

---
 src/USER-HMA/compute_hma.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp
index c0a7901640..ad86577ba1 100644
--- a/src/USER-HMA/compute_hma.cpp
+++ b/src/USER-HMA/compute_hma.cpp
@@ -119,6 +119,7 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) :
       extvec.push_back(1);
     }
     else if (!strcasecmp(arg[iarg], "anharmonic")) {
+      // the first time we're called, we'll grab lattice pressure and energy
       returnAnharmonic = -1;
     }
     else {
@@ -333,9 +334,7 @@ void ComputeHMA::compute_vector()
     }
   }
 
-//adding PE for this processor
- 
-//adding the energies of all processors
+  // compute and sum up properties across processors
 
   double fdrTotal;
   MPI_Allreduce(&fdr,&fdrTotal,1,MPI_DOUBLE,MPI_SUM,world);
@@ -383,6 +382,7 @@ void ComputeHMA::compute_vector()
     }
   }
   if (returnAnharmonic == -1) {
+    // we have our lattice properties
     returnAnharmonic = 1;
   }
 }

From 5c9c15025afffecd365bbbf40d5fc9cdc437cd6e Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Mon, 10 Jun 2019 16:13:34 -0400
Subject: [PATCH 203/760] Add bits to Packages_details, Packages_user, fix up
 typos

---
 doc/src/Packages_details.txt | 20 ++++++++++++++++++++
 doc/src/Packages_user.txt    |  1 +
 doc/src/compute_hma.txt      |  6 +++---
 3 files changed, 24 insertions(+), 3 deletions(-)

diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 0ab1b5e4fd..b5050b8c4b 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -76,6 +76,7 @@ as contained in the file name.
 "USER-EFF"_#PKG-USER-EFF,
 "USER-FEP"_#PKG-USER-FEP,
 "USER-H5MD"_#PKG-USER-H5MD,
+"USER-HMA"_#PKG-USER-HMA,
 "USER-INTEL"_#PKG-USER-INTEL,
 "USER-LB"_#PKG-USER-LB,
 "USER-MANIFOLD"_#PKG-USER-MANIFOLD,
@@ -1373,6 +1374,25 @@ lib/h5md/README
 
 :line
 
+USER-HMA package :link(PKG-USER-HMA),h4
+
+[Contents:]
+
+Harmonically mapped averaging for efficient calculation of properties of
+crystalline solids. The compute hma can specify use of HMA for calculation of
+potential energy, pressure and heat capacity.
+
+[Author:] Apoorva Purohit, Andrew Schultz and David Kofke (University at
+Buffalo, NY, USA)
+
+[Supporting info:]
+
+examples/USER/hma/README
+src/USER-HMA/README
+"compute hma"_compute_hma.html :ul
+
+:line
+
 USER-INTEL package :link(PKG-USER-INTEL),h4
 
 [Contents:]
diff --git a/doc/src/Packages_user.txt b/doc/src/Packages_user.txt
index 4210f617ef..3ce2a458b6 100644
--- a/doc/src/Packages_user.txt
+++ b/doc/src/Packages_user.txt
@@ -51,6 +51,7 @@ Package, Description, Doc page, Example, Library
 "USER-EFF"_Packages_details.html#PKG-USER-EFF, electron force field,"pair_style eff/cut"_pair_eff.html, USER/eff, no
 "USER-FEP"_Packages_details.html#PKG-USER-FEP, free energy perturbation,"compute fep"_compute_fep.html, USER/fep, no
 "USER-H5MD"_Packages_details.html#PKG-USER-H5MD, dump output via HDF5,"dump h5md"_dump_h5md.html, n/a, ext
+"USER-HMA"_Packages_details.html#PKG-USER-HMA, compute properties via HMA,"compute hma"_compute_hma.html, USER/hma, no
 "USER-INTEL"_Packages_details.html#PKG-USER-INTEL, optimized Intel CPU and KNL styles,"Speed intel"_Speed_intel.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, no
 "USER-LB"_Packages_details.html#PKG-USER-LB, Lattice Boltzmann fluid,"fix lb/fluid"_fix_lb_fluid.html, USER/lb, no
 "USER-MANIFOLD"_Packages_details.html#PKG-USER-MANIFOLD, motion on 2d surfaces,"fix manifoldforce"_fix_manifoldforce.html, USER/manifold, no
diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt
index c4ade07ad7..340881bf68 100644
--- a/doc/src/compute_hma.txt
+++ b/doc/src/compute_hma.txt
@@ -61,7 +61,7 @@ The pressure is computed by the formula:
 \end\{equation\}
 
 where \(\rho\) is the number density of the system, \(\Delta \hat P\) is the
-difference between theh harmonic and lattice pressure, and \(P_\{vir\}\) is
+difference between the harmonic and lattice pressure, and \(P_\{vir\}\) is
 the virial pressure computed as the sum of pair, bond, angle, dihedral,
 improper, kspace (long-range), and fix contributions to the force on each
 atom.  Although the method will work for any value of \(\Delta \hat P\)
@@ -76,13 +76,13 @@ U_\{HMA\}^2 \right> - \left<U_\{HMA\}\right>^2 \right)/T + \frac\{1\}\{4 T\}
 \left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right>
 \end\{equation\}
 
-where \(\Phi\) is the Hessian of second derivatives. The compute hma command
+where \(\Phi\) is the Hessian matrix. The compute hma command
 computes the full expression for \(C_V\) except for the
 \(\left<U_\{HMA\}^2\right>^2\) in the variance term, which can be obtained by
 passing the {u} keyword; you must add this extra contribution to the \(C_V\)
 value reported by this compute.  The variance term can cause significant
 roundoff error when computing \(C_V\).  To address this, the {anharmonic}
-keyword can be passed and/or the output format can be speicified with more
+keyword can be passed and/or the output format can be specified with more
 digits.
 
 thermo_modify format float '%22.15e' :pre

From e438d46ee2c54bdb5cb9927991329f071f5e87c2 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Mon, 10 Jun 2019 16:14:28 -0400
Subject: [PATCH 204/760] Add README in src directory

---
 src/USER-HMA/README | 30 ++++++++++++++++++++++++++++++
 1 file changed, 30 insertions(+)
 create mode 100644 src/USER-HMA/README

diff --git a/src/USER-HMA/README b/src/USER-HMA/README
new file mode 100644
index 0000000000..b27999341b
--- /dev/null
+++ b/src/USER-HMA/README
@@ -0,0 +1,30 @@
+The HMA package implements the compute hma command for LAMMPS, which implements
+harmonically-mapped averaging for crystalline solids.  The current
+implementation handles atomic crystals.
+
+Computing the heat capacity relies on being able to compute the second
+derivative of the energy with respect to atom positions.  This capability is
+provided by the single2 method in Pair, but is currently only implemented for
+the shifted-force LJ potential (lj/smooth/linear).  Pair::single2 takes a single
+pair and (like Pair::single) returns the energy and sets the force as an out
+parameter, but also sets the elements of 6-element double array out parameter,
+which are the unique components of the atomic Hessian tensor for the pair.  A
+helper method exists (Pair::pairTensor), which will compute the tensor from
+linear derivatives and the vector between the positions.  HMA Heat capacity can
+be computed for other models by implementing single2 in those Pair classes.
+
+More information about HMA is available in these publications:
+
+A. J. Schultz, D. A. Kofke, “Comprehensive high-precision high-accuracy
+equation of state and coexistence properties for classical Lennard-Jones
+crystals and low-temperature fluid phases”, J. Chem. Phys. 149, 204508 (2018)
+https://dx.doi.org/10.1063/1.5053714
+
+S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Harmonically Assisted Methods for
+Computing the Free Energy of Classical Crystals by Molecular Simulation: A
+Comparative Study”, J. Chem. Theory Comput. 13, 825-834 (2017)
+https://dx.doi.org/10.1021/acs.jctc.6b01082
+
+S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Very fast averaging of thermal
+properties of crystals by molecular simulation”, Phys. Rev. E 92, 043303 (2015)
+https://dx.doi.org/10.1103/PhysRevE.92.043303

From b195ccfb27e0037e5e6f1836724d8ae042000ce0 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Mon, 10 Jun 2019 17:08:40 -0400
Subject: [PATCH 205/760] Unbreak compute.txt

---
 doc/src/compute.txt | 14 ++++++++++++--
 1 file changed, 12 insertions(+), 2 deletions(-)

diff --git a/doc/src/compute.txt b/doc/src/compute.txt
index c8456fb342..52ae5df0eb 100644
--- a/doc/src/compute.txt
+++ b/doc/src/compute.txt
@@ -169,7 +169,7 @@ There are also additional accelerated compute styles included in the
 LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs.
 The individual style names on the "Commands
 compute"_Commands_compute.html doc page are followed by one or more of
-(g,i,k,o,t) to indicate which accerlerated styles exist.
+(g,i,k,o,t) to indicate which accelerated styles exist.
 
 "ackland/atom"_compute_ackland_atom.html -
 "adf"_compute_adf.html - angular distribution function of triples of atoms
@@ -184,6 +184,7 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "bond/local"_compute_bond_local.html - distance and energy of each bond
 "centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom
 "chunk/atom"_compute_chunk_atom.html - assign chunk IDs to each atom
+"chunk/spread/atom"_compute_chunk_spread_atom.html - spreads chunk values to each atom in chunk
 "cluster/atom"_compute_cluster_atom.html - cluster ID for each atom
 "cna/atom"_compute_cna_atom.html - common neighbor analysis (CNA) for each atom
 "cnp/atom"_compute_cnp_atom.html -
@@ -223,6 +224,12 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk
 "ke"_compute_ke.html - translational kinetic energy
 "ke/atom"_compute_ke_atom.html - kinetic energy for each atom
+"ke/atom/eff"_compute_ke_atom_eff.html -
+"ke/eff"_compute_ke_eff.html -
+"ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies
+"meso/e/atom"_compute_meso_e_atom.html -
+"meso/rho/atom"_compute_meso_rho_atom.html -
+"meso/t/atom"_compute_meso_t_atom.html -
 "msd"_compute_msd.html - mean-squared displacement of group of atoms
 "msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk
 "msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms
@@ -239,10 +246,12 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "pressure/cylinder"_compute_pressure_cylinder.html -
 "pressure/uef"_compute_pressure_uef.html -
 "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays
+"property/chunk"_compute_property_chunk.html - extract various per-chunk attributes
 "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays
 "ptm/atom"_compute_ptm_atom.html -
 "rdf"_compute_rdf.html - radial distribution function g(r) histogram of group of atoms
 "reduce"_compute_reduce.html - combine per-atom quantities into a single global value
+"reduce/chunk"_compute_reduce_chunk.html - reduce per-atom quantities within each chunk
 "reduce/region"_compute_reduce.html - same as compute reduce, within a region
 "rigid/local"_compute_rigid_local.html - extract rigid body attributes
 "saed"_compute_saed.html -
@@ -299,7 +308,8 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "torque/chunk"_compute_torque_chunk.html - torque applied on each chunk
 "vacf"_compute_vacf.html - velocity auto-correlation function of group of atoms
 "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk
-"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom :ul
+"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom
+"xrd"_compute_xrd.html - :ul
 
 [Restrictions:] none
 

From 2d90bb994795f1a56fda0a4abb5a784c27a925fa Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Mon, 10 Jun 2019 17:12:01 -0400
Subject: [PATCH 206/760] Unbreak computes.txt

---
 doc/src/computes.txt | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/doc/src/computes.txt b/doc/src/computes.txt
index c636633b38..f3a552b740 100644
--- a/doc/src/computes.txt
+++ b/doc/src/computes.txt
@@ -6,6 +6,7 @@ Computes :h1
    :maxdepth: 1
 
    compute_ackland_atom
+   compute_adf
    compute_angle
    compute_angle_local
    compute_angmom_chunk
@@ -15,6 +16,7 @@ Computes :h1
    compute_bond_local
    compute_centro_atom
    compute_chunk_atom
+   compute_chunk_spread_atom
    compute_cluster_atom
    compute_cna_atom
    compute_cnp_atom
@@ -67,12 +69,15 @@ Computes :h1
    compute_pe_atom
    compute_plasticity_atom
    compute_pressure
+   compute_pressure_cylinder
    compute_pressure_uef
    compute_property_atom
    compute_property_chunk
    compute_property_local
+   compute_ptm_atom
    compute_rdf
    compute_reduce
+   compute_reduce_chunk
    compute_rigid_local
    compute_saed
    compute_slice
@@ -90,7 +95,7 @@ Computes :h1
    compute_smd_tlsph_strain
    compute_smd_tlsph_strain_rate
    compute_smd_tlsph_stress
-   compute_smd_triangle_mesh_vertices
+   compute_smd_triangle_vertices
    compute_smd_ulsph_num_neighs
    compute_smd_ulsph_strain
    compute_smd_ulsph_strain_rate
@@ -99,6 +104,7 @@ Computes :h1
    compute_sna_atom
    compute_spin
    compute_stress_atom
+   compute_stress_mop
    compute_tally
    compute_tdpd_cc_atom
    compute_temp

From 8858846e399a0086d922bbc5bd7c03cb9262a1ca Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Mon, 10 Jun 2019 17:13:16 -0400
Subject: [PATCH 207/760] Unbreak pair.h

---
 src/pair.h | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/pair.h b/src/pair.h
index 7ebf56173c..3947f4cd81 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -221,6 +221,10 @@ class Pair : protected Pointers {
 
   typedef union {int i; float f;} union_int_float_t;
 
+  // Accessor for the user-intel package to determine virial calc for hybrid
+
+  inline int fdotr_is_set() const { return vflag_fdotr; }
+
  protected:
   int vflag_fdotr;
   int maxeatom,maxvatom;

From 22fd12b56c803e6e0e5939bb0a950adf080c31a9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Jun 2019 17:14:17 -0400
Subject: [PATCH 208/760] support storing unit conversion variable setting
 between kim_style calls

---
 src/KIM/fix_store_kim.cpp | 29 ++++++++++++++++++++++++++++-
 src/KIM/fix_store_kim.h   |  2 ++
 2 files changed, 30 insertions(+), 1 deletion(-)

diff --git a/src/KIM/fix_store_kim.cpp b/src/KIM/fix_store_kim.cpp
index 8e9946c20d..6423a57e18 100644
--- a/src/KIM/fix_store_kim.cpp
+++ b/src/KIM/fix_store_kim.cpp
@@ -65,7 +65,8 @@ using namespace FixConst;
 /* ---------------------------------------------------------------------- */
 
 FixStoreKIM::FixStoreKIM(LAMMPS *lmp, int narg, char **arg)
-  : Fix(lmp, narg, arg), simulator_model(NULL), model_name(NULL)
+  : Fix(lmp, narg, arg), simulator_model(NULL), model_name(NULL),
+    units_from(NULL), units_to(NULL)
 {
   if (narg != 3) error->all(FLERR,"Illegal fix STORE/KIM command");
 }
@@ -87,6 +88,18 @@ FixStoreKIM::~FixStoreKIM()
     delete[] mn;
     model_name = NULL;
   }
+
+  if (units_from) {
+    char *uf = (char *)units_from;
+    delete[] uf;
+    units_from = NULL;
+  }
+
+  if (units_to) {
+    char *ut = (char *)units_to;
+    delete[] ut;
+    units_to = NULL;
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -114,6 +127,18 @@ void FixStoreKIM::setptr(const char *name, void *ptr)
       delete[] mn;
     }
     model_name = ptr;
+  } else if (strcmp(name,"units_from") == 0) {
+    if (units_from) {
+      char *uf = (char *)units_from;
+      delete[] uf;
+    }
+    units_from = ptr;
+  } else if (strcmp(name,"units_to") == 0) {
+    if (units_to) {
+      char *ut = (char *)units_to;
+      delete[] ut;
+    }
+    units_to = ptr;
   }
 }
 
@@ -123,5 +148,7 @@ void *FixStoreKIM::getptr(const char *name)
 {
   if (strcmp(name,"simulator_model") == 0) return simulator_model;
   else if (strcmp(name,"model_name") == 0) return model_name;
+  else if (strcmp(name,"units_from") == 0) return units_from;
+  else if (strcmp(name,"units_to") == 0) return units_to;
   else return NULL;
 }
diff --git a/src/KIM/fix_store_kim.h b/src/KIM/fix_store_kim.h
index 04081fd6dc..5bca2a3dd0 100644
--- a/src/KIM/fix_store_kim.h
+++ b/src/KIM/fix_store_kim.h
@@ -80,6 +80,8 @@ class FixStoreKIM : public Fix {
  private:
   void *simulator_model;        // pointer to KIM simulator model class
   void *model_name;             // string of KIM model name
+  void *units_from;             // string of unit conversion origin or NULL
+  void *units_to;               // string of unit conversion target or NULL
 };
 
 }

From 9a428217d9f9d864e7ff66618645dfab4be04341 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Jun 2019 17:19:18 -0400
Subject: [PATCH 209/760] prototype implementation of unit conversion variable
 support

---
 src/KIM/kim_style.cpp | 161 +++++++++++++++++++++++++++++++++++++++++-
 src/KIM/kim_style.h   |   4 ++
 2 files changed, 162 insertions(+), 3 deletions(-)

diff --git a/src/KIM/kim_style.cpp b/src/KIM/kim_style.cpp
index 856fb94c9e..814da6b188 100644
--- a/src/KIM/kim_style.cpp
+++ b/src/KIM/kim_style.cpp
@@ -65,6 +65,7 @@
 #include "update.h"
 #include "universe.h"
 #include "input.h"
+#include "variable.h"
 #include "fix_store_kim.h"
 
 #include "KIM_SimulatorModel.hpp"
@@ -78,20 +79,33 @@ void KimStyle::command(int narg, char **arg)
 {
   if (narg < 2) error->all(FLERR,"Illegal kim_style command");
 
+  units_from = NULL;
+  units_to = NULL;
+
   if (strcmp(arg[0],"init") == 0) {
-    if (narg > 2) error->all(FLERR,"Illegal kim_style command");
     if (domain->box_exist)
       error->all(FLERR,"Must use 'kim_style init' command before "
                  "simulation box is defined");
     int len = strlen(arg[1])+1;
     char *model = new char[len];
     strcpy(model,arg[1]);
+
+    int args_done = do_units(narg-2,arg-2);
+    if (narg > (args_done + 2))
+      error->all(FLERR,"Illegal kim_style command");
     do_init(model);
+    do_variables();
   } else if (strcmp(arg[0],"define") == 0) {
     if (!domain->box_exist)
       error->all(FLERR,"Must use 'kim_style define' command after "
                  "simulation box is defined");
-    do_defn(narg-1,arg+1);
+    int args_done = do_units(narg-1,arg-1);
+    do_defn(narg - (args_done+1),arg + (args_done+1));
+  } else if (strcmp(arg[0],"unit_variables") == 0) {
+    int args_done = do_units(narg,arg);
+    if (narg > args_done)
+      error->all(FLERR,"Illegal kim_style command");
+    do_variables();
   } else error->all(FLERR,"Illegal kim_style command");
 }
 
@@ -113,6 +127,8 @@ void KimStyle::do_init(char *model)
 
   FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
   fix_store->setptr("model_name", (void *) model);
+  fix_store->setptr("units_from", (void *) units_from);
+  fix_store->setptr("units_to", (void *) units_to);
 
   int kimerror;
   KIM::SimulatorModel * simulatorModel;
@@ -172,7 +188,6 @@ void KimStyle::do_defn(int narg, char **arg)
 
   char *model = NULL;
   KIM::SimulatorModel *simulatorModel(NULL);
-  int kimerror;
 
   // check if we had a kim_style init command by finding fix STORE/KIM
   // retrieve model name and pointer to simulator model class instance.
@@ -298,3 +313,143 @@ void KimStyle::do_defn(int narg, char **arg)
     input->one(cmd2.c_str());
   }
 }
+
+/* ---------------------------------------------------------------------- */
+
+int KimStyle::do_units(int narg, char **arg)
+{
+  // retrieve custom units setting if kim_style had been called before
+
+  int ifix = modify->find_fix("KIM_MODEL_STORE");
+  FixStoreKIM *fix_store = NULL;
+  if (ifix >= 0) {
+    fix_store = (FixStoreKIM *) modify->fix[ifix];
+    units_from = (char *)fix_store->getptr("units_from");
+    units_to = (char *)fix_store->getptr("units_to");
+  }
+
+  if (narg < 2) return 0;
+  int iarg=0;
+  for (iarg = 0; iarg < narg; iarg += 2) {
+    if (strcmp(arg[iarg],"unit_variables") == 0) {
+      if (narg > iarg+2) error->all(FLERR,"Illegal kim_style command");
+      if (strcmp(arg[iarg+1],"NULL") == 0) {
+        delete[] units_to;
+        units_to = NULL;
+      } else {
+        int len = strlen(arg[iarg+1])+1;
+        delete[] units_to;
+        units_to = new char[len];
+        strcpy(units_to,arg[iarg+1]);
+      }
+      if (fix_store) fix_store->setptr("units_to",units_to);
+    } else if (strcmp(arg[iarg],"unit_from") == 0) {
+      if (narg > iarg+2) error->all(FLERR,"Illegal kim_style command");
+      if (strcmp(arg[iarg+1],"NULL") == 0) {
+        delete[] units_from;
+        units_from = NULL;
+      } else {
+        int len = strlen(arg[iarg+1])+1;
+        delete[] units_from;
+        units_from = new char[len];
+        strcpy(units_from,arg[iarg+1]);
+      }
+      if (fix_store) fix_store->setptr("units_from",units_from);
+    } else return iarg;
+  }
+  return iarg;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void KimStyle::do_variables()
+{
+  char *from, *to;
+  Variable *variable = input->variable;
+
+  if (units_from) from = units_from;
+  else from = update->unit_style;
+  if (units_to) to = units_to;
+  else to = update->unit_style;
+
+  // refuse convertion from or to reduced units
+
+  if ((strcmp(from,"lj") == 0) || (strcmp(to,"lj") == 0))
+    error->all(FLERR,"Cannot set up conversion variables for 'lj' units");
+
+  // get index to internal style variables. create, if needed.
+  // default to conversion factor 1.0 for newly created variables
+
+  int v_length, v_mass, v_time;
+  char *args[3];
+  args[1] = (char *)"internal";
+  args[2] = (char *)"1.0";
+
+  args[0] = (char *)"_u_length";
+  v_length = variable->find(args[0]);
+  if (v_length < 0) {
+    variable->set(3,args);
+    v_length = variable->find(args[0]);
+  }
+
+  args[0] = (char *)"_u_mass";
+  v_mass = variable->find(args[0]);
+  if (v_mass < 0) {
+    variable->set(3,args);
+    v_mass = variable->find(args[0]);
+  }
+
+  args[0] = (char *)"_u_time";
+  v_time = variable->find(args[0]);
+  if (v_time < 0) {
+    variable->set(3,args);
+    v_time = variable->find(args[0]);
+  }
+
+  // special case: both unit styles are the same => conversion factor 1.0
+
+  if (strcmp(from,to) == 0) {
+    variable->internal_set(v_length,1.0);
+    variable->internal_set(v_mass,1.0);
+    variable->internal_set(v_time,1.0);
+    return;
+  }
+
+  if (strcmp(from,"real") == 0) {
+    if (strcmp(to,"metal") == 0) {
+      variable->internal_set(v_length,1.0);
+      variable->internal_set(v_mass,1.0);
+      variable->internal_set(v_time,0.001);
+    } else {
+      std::string err("Do not know how to set up conversion variables ");
+      err += "between '";
+      err += from;
+      err += "' and '";
+      err += to;
+      err += "' units";
+      error->all(FLERR,err.c_str());
+    }
+  } else if (strcmp(from,"metal") == 0) {
+    if (strcmp(to,"real") == 0) {
+      variable->internal_set(v_length,1.0);
+      variable->internal_set(v_mass,1.0);
+      variable->internal_set(v_time,1000.0);
+    } else {
+      std::string err("Do not know how to set up conversion variables ");
+      err += "between '";
+      err += from;
+      err += "' and '";
+      err += to;
+      err += "' units";
+      error->all(FLERR,err.c_str());
+    }
+  } else {
+    std::string err("Do not know how to set up conversion variables ");
+    err += "between '";
+    err += from;
+    err += "' and '";
+    err += to;
+    err += "' units";
+    error->all(FLERR,err.c_str());
+  }
+}
diff --git a/src/KIM/kim_style.h b/src/KIM/kim_style.h
index f8c0602beb..36084183ee 100644
--- a/src/KIM/kim_style.h
+++ b/src/KIM/kim_style.h
@@ -72,8 +72,12 @@ class KimStyle : protected Pointers {
   KimStyle(class LAMMPS *lmp) : Pointers(lmp) {};
   void command(int, char **);
  private:
+  char *units_from;
+  char *units_to;
   void do_init(char *);
   void do_defn(int, char **);
+  int do_units(int, char **);
+  void do_variables();
 };
 
 }

From 664b938ed12cafc2fa232a34abccd4d79278a494 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Jun 2019 17:45:07 -0400
Subject: [PATCH 210/760] document kim_style changes

---
 doc/src/kim_style.txt | 26 ++++++++++++++++++++++----
 1 file changed, 22 insertions(+), 4 deletions(-)

diff --git a/doc/src/kim_style.txt b/doc/src/kim_style.txt
index afa7a19fab..c24cfe8581 100644
--- a/doc/src/kim_style.txt
+++ b/doc/src/kim_style.txt
@@ -12,15 +12,18 @@ kim_style command :h3
 
 kim_style mode args :pre
 
-mode = {init model} or {define typeargs}
+mode = {init model} or {define typeargs} or no mode chosen
 model = name of the KIM model (KIM potential or KIM simulator model)
-typeargs = atom type to species mapping (one entry per atom type) :ul
+typeargs = atom type to species mapping (one entry per atom type)
+args = {unit_variables unit_style} or {unit_from unit_style} (optional):ul
 
 [Examples:]
 
-kim_style init ex_sim_model_Si_mod_tersoff
+kim_style init ex_sim_model_Si_mod_tersoff unit_variables metal
 kim_style define Si Si
-kim_style init LennardJones_Ar
+kim_style unit_variables real
+kim_style init LennardJones_Ar unit_variables metal
+kim_style unit_variables real unit_from metal
 kim_style define Ar :pre
 
 [Description:]
@@ -47,6 +50,21 @@ for using a selected simulator model.  If needed, those settings can be
 overridden. The second argument to the {kim_style init} command is the
 KIM model ID.
 
+In both modes, the keywords {unit_variables} and {unit_from} may be
+added.  They control the values of a set of
+"internal style variables"_variable.html that can be used to convert
+between different unit styles in LAMMPS. The argument to
+each keyword is a LAMMPS unit style or NULL, which means to look up
+the unit style from what was set with the "units"_units.html command.
+Please note, that KIM simulator models will set their preferred unit style.
+By default all conversion variables are set to 1.0.  Converting to or
+from the "lj" unit style is not supported.  The following variables are defined:
+
+_u_length
+_u_mass
+_u_time :ul
+
+
 The {kim_style define} command will issue commands that will realize
 the selected model (through generating pair_style and pair_coeff commands,
 but also other commands, as required).  It has to be issued [after] the

From fa764721355611257119b59f505ff00708b8c0a9 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 10 Jun 2019 15:48:53 -0600
Subject: [PATCH 211/760] Add Kamesh as contributing author to
 fix_qeq_reax_kokkos

---
 src/KOKKOS/fix_qeq_reax_kokkos.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index e3e3cfd5d2..da0637800b 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -12,7 +12,8 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Ray Shan (SNL), Stan Moore (SNL)
+   Contributing authors: Ray Shan (SNL), Stan Moore (SNL),
+                          Kamesh Arumugam (NVIDIA)
 ------------------------------------------------------------------------- */
 
 #include <cmath>

From 72b295d7f48538f310b658b63497904a0659a082 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Jun 2019 18:21:17 -0400
Subject: [PATCH 212/760] add support for internal style variables to info
 command

---
 src/info.cpp | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/src/info.cpp b/src/info.cpp
index ac2ee4a96d..25b9879408 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -67,7 +67,7 @@
 namespace LAMMPS_NS {
 // same as in variable.cpp
 enum {INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV,
-      SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,PYTHON};
+      SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,VECTOR,PYTHON,INTERNAL};
 
 enum {COMPUTES=1<<0,
       DUMPS=1<<1,
@@ -106,7 +106,7 @@ static const int STYLES = ATOM_STYLES | INTEGRATE_STYLES | MINIMIZE_STYLES
 
 static const char *varstyles[] = {
   "index", "loop", "world", "universe", "uloop", "string", "getenv",
-  "file", "atomfile", "format", "equal", "atom", "python", "(unknown)"};
+  "file", "atomfile", "format", "equal", "atom", "vector", "python", "internal", "(unknown)"};
 
 static const char *mapstyles[] = { "none", "array", "hash" };
 
@@ -599,6 +599,10 @@ void Info::command(int narg, char **arg)
       int ndata = 1;
       fprintf(out,"Variable[%3d]: %-10s,  style = %-10s,  def =",
               i,names[i],varstyles[style[i]]);
+      if (style[i] == INTERNAL) {
+        fprintf(out,"%g\n",input->variable->dvalue[i]);
+        continue;
+      }
       if ((style[i] != LOOP) && (style[i] != ULOOP))
         ndata = input->variable->num[i];
       for (int j=0; j < ndata; ++j)

From 3e2f3a80583494420eda14e4ce178f5b71695e60 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Jun 2019 18:22:04 -0400
Subject: [PATCH 213/760] avoid a case of mixing malloc()/free() with
 new/delete

---
 src/variable.cpp | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index 376cc8045a..7cbdc57d3a 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -288,11 +288,11 @@ void Variable::set(int narg, char **arg)
 
     int maxcopy = strlen(arg[2]) + 1;
     int maxwork = maxcopy;
-    char *scopy = new char[maxcopy];
-    char *work = new char[maxwork];
+    char *scopy = (char *) memory->smalloc(maxcopy,"var:string/copy");
+    char *work = (char *) memory->smalloc(maxwork,"var:string/work");
     strcpy(scopy,arg[2]);
     input->substitute(scopy,work,maxcopy,maxwork,1);
-    delete [] work;
+    memory->sfree(work);
 
     int ivar = find(arg[0]);
     if (ivar >= 0) {
@@ -310,7 +310,7 @@ void Variable::set(int narg, char **arg)
       data[nvar] = new char*[num[nvar]];
       copy(1,&scopy,data[nvar]);
     }
-    delete [] scopy;
+    memory->sfree(scopy);
 
   // GETENV
   // remove pre-existing var if also style GETENV (allows it to be reset)

From 7f4c611e2148387acedb58b2f7767cf54c936b14 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jun 2019 06:51:03 -0400
Subject: [PATCH 214/760] must use C++ compiler to check for include files

---
 cmake/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 911b6f0f15..8ab9540482 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -1135,7 +1135,7 @@ endif()
 
 if(PKG_USER-INTEL)
   include(CheckIncludeFile)
-  check_include_file(immintrin.h FOUND_IMMINTRIN)
+  check_include_file_cxx(immintrin.h FOUND_IMMINTRIN)
   if(NOT FOUND_IMMINTRIN)
     message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it")
   endif()

From 4cee333c07acecc6ac25aaa30fd06bedb85522c5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jun 2019 07:12:39 -0400
Subject: [PATCH 215/760] need to use C++ compiler when checking for includes

this is the same bugfix as in PR #1504
---
 cmake/Modules/Packages/USER-INTEL.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/USER-INTEL.cmake b/cmake/Modules/Packages/USER-INTEL.cmake
index 5295ed42d5..f61b8f1630 100644
--- a/cmake/Modules/Packages/USER-INTEL.cmake
+++ b/cmake/Modules/Packages/USER-INTEL.cmake
@@ -1,6 +1,6 @@
 if(PKG_USER-INTEL)
   include(CheckIncludeFile)
-  check_include_file(immintrin.h FOUND_IMMINTRIN)
+  check_include_file_cxx(immintrin.h FOUND_IMMINTRIN)
   if(NOT FOUND_IMMINTRIN)
     message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it")
   endif()

From 36ebf4d47ab3c6e6263bcdde2a7402089b04e524 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Tue, 11 Jun 2019 10:22:55 -0400
Subject: [PATCH 216/760] Make cmake aware of HMA

---
 cmake/CMakeLists.txt | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 911b6f0f15..c2356002b2 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -177,8 +177,8 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
   GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ
   REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
   USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS
-  USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB
-  USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
+  USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-HMA
+  USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
   USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC
   USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF
   USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS)

From 3d5db63381117c65cb581920a11654a1682c4365 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jun 2019 10:36:04 -0400
Subject: [PATCH 217/760] minor cleanup

---
 tools/vim/README.txt | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/tools/vim/README.txt b/tools/vim/README.txt
index 578ff4945e..29ce1822b8 100644
--- a/tools/vim/README.txt
+++ b/tools/vim/README.txt
@@ -7,10 +7,10 @@ end on *.lmp or start with in.* (see mysyntax.vim).
 By far not all commands are included
 in the syntax file (lammps.vim). You can easily add new ones.
 
-=To enable the highlighting:
+=To enable the highlighting (compatible with old versions of VIM):
 ============================
 (0)   Create a ~/.vimrc
-      You can have a look in /usr/local/share/vim/current/vimrc.example
+      You can have a look in /usr/share/vim/vim*/vimrc_example.vim
 (1)   Insert in ~/.vimrc
          let mysyntaxfile = "~/.vim/mysyntax.vim"
       just before
@@ -24,7 +24,7 @@ in the syntax file (lammps.vim). You can easily add new ones.
          syntax on
 (1) Create directories ~/.vim/syntax and ~/.vim/ftdetect
 (2) Copy lammps.vim to ~/.vim/syntax/lammps.vim
-(3) Copy filetype.vim as ~/.vim/ftdetect/lammps.vim
+(3) Copy filetype.vim to ~/.vim/ftdetect/lammps.vim
 
 
 Gerolf Ziegenhain <gerolf@ziegenhain.com> 2007

From fd55d7d367a2063d67d082c250232d5d468fe78e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jun 2019 11:15:04 -0400
Subject: [PATCH 218/760] update list of known LAMMPS keywords

---
 tools/vim/lammps.vim | 23 ++++++++++++-----------
 1 file changed, 12 insertions(+), 11 deletions(-)

diff --git a/tools/vim/lammps.vim b/tools/vim/lammps.vim
index be26f3081e..69676ba451 100644
--- a/tools/vim/lammps.vim
+++ b/tools/vim/lammps.vim
@@ -2,25 +2,26 @@
 " Language:	         Lammps Simulation Script File
 " Maintainer:        Gerolf Ziegenhain <gerolf@ziegenhain.com>
 " Updates:           Axel Kohlmeyer <akohlmey@gmail.com>, Sam Bateman <sam.bateman@nrlssc.navy.mil>, Daniel Möller Montull <d.moller.m@gmail.com>
-" Latest Revision:   2012-06-19
+" Latest Revision:   2019-06-11
 
 syn clear
 
-syn keyword	lammpsOutput	log write_restart restart dump undump thermo thermo_modify thermo_style print 
-syn keyword	lammpsRead	include read read_restart read_data
+syn keyword	lammpsOutput	log write_data write_dump info shell write_restart restart dump undump thermo thermo_modify thermo_style print timer
+syn keyword	lammpsRead	include read_restart read_data read_dump molecule
 syn keyword	lammpsLattice	boundary units atom_style lattice region create_box create_atoms dielectric
-syn keyword	lammpsLattice	delete_atoms change_box dimension replicate
-syn keyword	lammpsParticle	pair_coeff pair_style pair_modify mass velocity angle_coeff angle_style
-syn keyword	lammpsParticle	atom_modify atom_style bond_coeff bond_style delete_bonds kspace_style
+syn keyword	lammpsLattice	delete_atoms displace_atoms change_box dimension replicate
+syn keyword	lammpsParticle	pair_coeff pair_style pair_modify pair_write mass velocity angle_coeff angle_style
+syn keyword	lammpsParticle	atom_modify atom_style bond_coeff bond_style bond_write create_bonds delete_bonds kspace_style
 syn keyword	lammpsParticle	kspace_modify dihedral_style dihedral_coeff improper_style improper_coeff
-syn keyword	lammpsSetup	min_style fix_modify run_style timestep neighbor neigh_modify fix unfix
-syn keyword	lammpsSetup	communicate newton nthreads processors reset_timestep
-syn keyword	lammpsRun	minimize run  
-syn keyword	lammpsDefine	variable group compute
+syn keyword	lammpsSetup	min_style fix_modify run_style timestep neighbor neigh_modify fix unfix suffix special_bonds
+syn keyword	lammpsSetup	balance box clear comm_modify comm_style newton package processors reset_ids reset_timestep
+syn keyword	lammpsRun	minimize run rerun tad neb prd quit server temper temper/grem temper/npt
+syn keyword	lammpsRun	min/spin message hyper dynamical_matrix
+syn keyword	lammpsDefine	variable group compute python set uncompute kim_query
 
 syn keyword	lammpsRepeat	jump next loop
 
-syn keyword	lammpsOperator	equal add sub mult div 
+syn keyword	lammpsOperator	equal add sub mult div
 
 syn keyword	lammpsConditional if then elif else
 

From dbafb92dd5202571be499acbe306f50cb18ff8e2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jun 2019 14:02:41 -0400
Subject: [PATCH 219/760] cmake minor cleanup and removal of redundant code and
 empty lines

---
 cmake/CMakeLists.txt                    | 7 +------
 cmake/Modules/Packages/USER-INTEL.cmake | 1 -
 2 files changed, 1 insertion(+), 7 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 40d3de0e7b..8f7ac9a6e7 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -33,7 +33,6 @@ include(LAMMPSUtils)
 
 get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION)
 
-
 include(PreventInSourceBuilds)
 
 if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
@@ -51,6 +50,7 @@ check_for_autogen_files(${LAMMPS_SOURCE_DIR})
 # these need ot be done early (before further tests).
 #####################################################################
 include(CheckCCompilerFlag)
+include(CheckIncludeFileCXX)
 
 if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel")
   set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
@@ -186,10 +186,6 @@ if(LAMMPS_EXCEPTIONS)
   set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS")
 endif()
 
-option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)
-
-
-
 # "hard" dependencies between packages resulting
 # in an error instead of skipping over files
 pkg_depends(MPIIO MPI)
@@ -198,7 +194,6 @@ pkg_depends(USER-LB MPI)
 pkg_depends(USER-PHONON KSPACE)
 pkg_depends(USER-SCAFACOS MPI)
 
-include(CheckIncludeFileCXX)
 find_package(OpenMP QUIET)
 
 # TODO: this is a temporary workaround until a better solution is found. AK 2019-05-30
diff --git a/cmake/Modules/Packages/USER-INTEL.cmake b/cmake/Modules/Packages/USER-INTEL.cmake
index f61b8f1630..3c0cc7ba24 100644
--- a/cmake/Modules/Packages/USER-INTEL.cmake
+++ b/cmake/Modules/Packages/USER-INTEL.cmake
@@ -1,5 +1,4 @@
 if(PKG_USER-INTEL)
-  include(CheckIncludeFile)
   check_include_file_cxx(immintrin.h FOUND_IMMINTRIN)
   if(NOT FOUND_IMMINTRIN)
     message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it")

From 4fbf96a353a10f97798b607fb3aae8297a7e1626 Mon Sep 17 00:00:00 2001
From: sniblett402 <sniblett402@users.noreply.github.com>
Date: Tue, 11 Jun 2019 13:48:01 -0700
Subject: [PATCH 220/760] Bugfix for bond_style table with MPI

Summary

Very small bug fix - an incorrect MPI datatype was causing undefined behaviour for tabulated bond potentials (bond_style table).

Author(s)

Sam Niblett, LBNL

Licensing

By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

No impact

Implementation Notes

The equilibrium bond length of the tabulated potential (tb->r0) was incorrectly specified as an MPI_INT during a broadcast. Therefore, all non-root processes received a truncated value of this parameter. This simple fix produced the expected behaviour for me.
---
 src/MOLECULE/bond_table.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp
index 94e843eb65..fc71654a44 100644
--- a/src/MOLECULE/bond_table.cpp
+++ b/src/MOLECULE/bond_table.cpp
@@ -503,7 +503,7 @@ void BondTable::param_extract(Table *tb, char *line)
 void BondTable::bcast_table(Table *tb)
 {
   MPI_Bcast(&tb->ninput,1,MPI_INT,0,world);
-  MPI_Bcast(&tb->r0,1,MPI_INT,0,world);
+  MPI_Bcast(&tb->r0,1,MPI_DOUBLE,0,world);
 
   int me;
   MPI_Comm_rank(world,&me);

From 400751f30f71b181e7ca1e38f4a3424459965911 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jun 2019 19:09:23 -0400
Subject: [PATCH 221/760] remove redundant call to broadcast r0

---
 src/MOLECULE/bond_table.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp
index fc71654a44..10851774d7 100644
--- a/src/MOLECULE/bond_table.cpp
+++ b/src/MOLECULE/bond_table.cpp
@@ -522,7 +522,6 @@ void BondTable::bcast_table(Table *tb)
     MPI_Bcast(&tb->fplo,1,MPI_DOUBLE,0,world);
     MPI_Bcast(&tb->fphi,1,MPI_DOUBLE,0,world);
   }
-  MPI_Bcast(&tb->r0,1,MPI_INT,0,world);
 }
 
 /* ----------------------------------------------------------------------

From 0559e155f23330999239847396384115fc698311 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Tue, 11 Jun 2019 18:24:02 -0600
Subject: [PATCH 222/760] Implemented lists instead of multidim arrays

---
 src/SNAP/compute_sna_atom.cpp  |    7 +-
 src/SNAP/compute_snad_atom.cpp |   34 +-
 src/SNAP/compute_snav_atom.cpp |   46 +-
 src/SNAP/pair_snap.cpp         |    8 +-
 src/SNAP/sna.cpp               | 1160 ++++++++++++++------------------
 src/SNAP/sna.h                 |   25 +-
 6 files changed, 566 insertions(+), 714 deletions(-)

diff --git a/src/SNAP/compute_sna_atom.cpp b/src/SNAP/compute_sna_atom.cpp
index 17774143d5..fea37faca0 100644
--- a/src/SNAP/compute_sna_atom.cpp
+++ b/src/SNAP/compute_sna_atom.cpp
@@ -247,13 +247,12 @@ void ComputeSNAAtom::compute_peratom()
       snaptr->compute_ui(ninside);
       snaptr->compute_zi();
       snaptr->compute_bi();
-      snaptr->copy_bi2bvec();
       for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-        sna[i][icoeff] = snaptr->bvec[icoeff];
+        sna[i][icoeff] = snaptr->blist[icoeff];
       if (quadraticflag) {
         int ncount = ncoeff;
         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          double bi = snaptr->bvec[icoeff];
+          double bi = snaptr->blist[icoeff];
 
           // diagonal element of quadratic matrix
 
@@ -262,7 +261,7 @@ void ComputeSNAAtom::compute_peratom()
           // upper-triangular elements of quadratic matrix
 
           for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-            sna[i][ncount++] = bi*snaptr->bvec[jcoeff];
+            sna[i][ncount++] = bi*snaptr->blist[jcoeff];
         }
       }
     } else {
diff --git a/src/SNAP/compute_snad_atom.cpp b/src/SNAP/compute_snad_atom.cpp
index b356d61d3d..156380eccc 100644
--- a/src/SNAP/compute_snad_atom.cpp
+++ b/src/SNAP/compute_snad_atom.cpp
@@ -266,7 +266,6 @@ void ComputeSNADAtom::compute_peratom()
       snaptr->compute_zi();
       if (quadraticflag) {
         snaptr->compute_bi();
-        snaptr->copy_bi2bvec();
       }
 
       for (int jj = 0; jj < ninside; jj++) {
@@ -275,7 +274,6 @@ void ComputeSNADAtom::compute_peratom()
                                     snaptr->wj[jj],
                                     snaptr->rcutij[jj]);
         snaptr->compute_dbidrj();
-        snaptr->copy_dbi2dbvec();
 
         // Accumulate -dBi/dRi, -dBi/dRj
 
@@ -283,12 +281,12 @@ void ComputeSNADAtom::compute_peratom()
         double *snadj = snad[j]+typeoffset;
 
         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          snadi[icoeff] += snaptr->dbvec[icoeff][0];
-          snadi[icoeff+yoffset] += snaptr->dbvec[icoeff][1];
-          snadi[icoeff+zoffset] += snaptr->dbvec[icoeff][2];
-          snadj[icoeff] -= snaptr->dbvec[icoeff][0];
-          snadj[icoeff+yoffset] -= snaptr->dbvec[icoeff][1];
-          snadj[icoeff+zoffset] -= snaptr->dbvec[icoeff][2];
+          snadi[icoeff] += snaptr->dblist[icoeff][0];
+          snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
+          snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
+          snadj[icoeff] -= snaptr->dblist[icoeff][0];
+          snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
+          snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
         }
 
         if (quadraticflag) {
@@ -297,10 +295,10 @@ void ComputeSNADAtom::compute_peratom()
           snadj += quadraticoffset;
           int ncount = 0;
           for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-            double bi = snaptr->bvec[icoeff];
-            double bix = snaptr->dbvec[icoeff][0];
-            double biy = snaptr->dbvec[icoeff][1];
-            double biz = snaptr->dbvec[icoeff][2];
+            double bi = snaptr->blist[icoeff];
+            double bix = snaptr->dblist[icoeff][0];
+            double biy = snaptr->dblist[icoeff][1];
+            double biz = snaptr->dblist[icoeff][2];
 
             // diagonal elements of quadratic matrix
 
@@ -319,12 +317,12 @@ void ComputeSNADAtom::compute_peratom()
             // upper-triangular elements of quadratic matrix
 
             for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-              double dbxtmp = bi*snaptr->dbvec[jcoeff][0]
-                + bix*snaptr->bvec[jcoeff];
-              double dbytmp = bi*snaptr->dbvec[jcoeff][1]
-                + biy*snaptr->bvec[jcoeff];
-              double dbztmp = bi*snaptr->dbvec[jcoeff][2]
-                + biz*snaptr->bvec[jcoeff];
+              double dbxtmp = bi*snaptr->dblist[jcoeff][0]
+                + bix*snaptr->blist[jcoeff];
+              double dbytmp = bi*snaptr->dblist[jcoeff][1]
+                + biy*snaptr->blist[jcoeff];
+              double dbztmp = bi*snaptr->dblist[jcoeff][2]
+                + biz*snaptr->blist[jcoeff];
 
               snadi[ncount] +=         dbxtmp;
               snadi[ncount+yoffset] += dbytmp;
diff --git a/src/SNAP/compute_snav_atom.cpp b/src/SNAP/compute_snav_atom.cpp
index 9f9ef7a67d..6caff0820c 100644
--- a/src/SNAP/compute_snav_atom.cpp
+++ b/src/SNAP/compute_snav_atom.cpp
@@ -260,7 +260,6 @@ void ComputeSNAVAtom::compute_peratom()
       snaptr->compute_zi();
       if (quadraticflag) {
         snaptr->compute_bi();
-        snaptr->copy_bi2bvec();
       }
 
       for (int jj = 0; jj < ninside; jj++) {
@@ -270,7 +269,6 @@ void ComputeSNAVAtom::compute_peratom()
                                     snaptr->wj[jj],
                                     snaptr->rcutij[jj]);
         snaptr->compute_dbidrj();
-        snaptr->copy_dbi2dbvec();
 
         // Accumulate -dBi/dRi*Ri, -dBi/dRj*Rj
 
@@ -278,18 +276,18 @@ void ComputeSNAVAtom::compute_peratom()
         double *snavj = snav[j]+typeoffset;
 
         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          snavi[icoeff]           += snaptr->dbvec[icoeff][0]*xtmp;
-          snavi[icoeff+nperdim]   += snaptr->dbvec[icoeff][1]*ytmp;
-          snavi[icoeff+2*nperdim] += snaptr->dbvec[icoeff][2]*ztmp;
-          snavi[icoeff+3*nperdim] += snaptr->dbvec[icoeff][1]*ztmp;
-          snavi[icoeff+4*nperdim] += snaptr->dbvec[icoeff][0]*ztmp;
-          snavi[icoeff+5*nperdim] += snaptr->dbvec[icoeff][0]*ytmp;
-          snavj[icoeff]           -= snaptr->dbvec[icoeff][0]*x[j][0];
-          snavj[icoeff+nperdim]   -= snaptr->dbvec[icoeff][1]*x[j][1];
-          snavj[icoeff+2*nperdim] -= snaptr->dbvec[icoeff][2]*x[j][2];
-          snavj[icoeff+3*nperdim] -= snaptr->dbvec[icoeff][1]*x[j][2];
-          snavj[icoeff+4*nperdim] -= snaptr->dbvec[icoeff][0]*x[j][2];
-          snavj[icoeff+5*nperdim] -= snaptr->dbvec[icoeff][0]*x[j][1];
+          snavi[icoeff]           += snaptr->dblist[icoeff][0]*xtmp;
+          snavi[icoeff+nperdim]   += snaptr->dblist[icoeff][1]*ytmp;
+          snavi[icoeff+2*nperdim] += snaptr->dblist[icoeff][2]*ztmp;
+          snavi[icoeff+3*nperdim] += snaptr->dblist[icoeff][1]*ztmp;
+          snavi[icoeff+4*nperdim] += snaptr->dblist[icoeff][0]*ztmp;
+          snavi[icoeff+5*nperdim] += snaptr->dblist[icoeff][0]*ytmp;
+          snavj[icoeff]           -= snaptr->dblist[icoeff][0]*x[j][0];
+          snavj[icoeff+nperdim]   -= snaptr->dblist[icoeff][1]*x[j][1];
+          snavj[icoeff+2*nperdim] -= snaptr->dblist[icoeff][2]*x[j][2];
+          snavj[icoeff+3*nperdim] -= snaptr->dblist[icoeff][1]*x[j][2];
+          snavj[icoeff+4*nperdim] -= snaptr->dblist[icoeff][0]*x[j][2];
+          snavj[icoeff+5*nperdim] -= snaptr->dblist[icoeff][0]*x[j][1];
         }
 
         if (quadraticflag) {
@@ -298,10 +296,10 @@ void ComputeSNAVAtom::compute_peratom()
           snavj += quadraticoffset;
           int ncount = 0;
           for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-            double bi = snaptr->bvec[icoeff];
-            double bix = snaptr->dbvec[icoeff][0];
-            double biy = snaptr->dbvec[icoeff][1];
-            double biz = snaptr->dbvec[icoeff][2];
+            double bi = snaptr->blist[icoeff];
+            double bix = snaptr->dblist[icoeff][0];
+            double biy = snaptr->dblist[icoeff][1];
+            double biz = snaptr->dblist[icoeff][2];
 
             // diagonal element of quadratic matrix
 
@@ -325,12 +323,12 @@ void ComputeSNAVAtom::compute_peratom()
             // upper-triangular elements of quadratic matrix
 
             for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-              double dbxtmp = bi*snaptr->dbvec[jcoeff][0]
-                + bix*snaptr->bvec[jcoeff];
-              double dbytmp = bi*snaptr->dbvec[jcoeff][1]
-                + biy*snaptr->bvec[jcoeff];
-              double dbztmp = bi*snaptr->dbvec[jcoeff][2]
-                + biz*snaptr->bvec[jcoeff];
+              double dbxtmp = bi*snaptr->dblist[jcoeff][0]
+                + bix*snaptr->blist[jcoeff];
+              double dbytmp = bi*snaptr->dblist[jcoeff][1]
+                + biy*snaptr->blist[jcoeff];
+              double dbztmp = bi*snaptr->dblist[jcoeff][2]
+                + biz*snaptr->blist[jcoeff];
               snavi[ncount] +=           dbxtmp*xtmp;
               snavi[ncount+nperdim] +=   dbytmp*ytmp;
               snavi[ncount+2*nperdim] += dbztmp*ztmp;
diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index ae542e81b4..6a65f872fd 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -166,17 +166,14 @@ void PairSNAP::compute(int eflag, int vflag)
       }
     }
 
-    // compute Ui, Zi, and Bi for atom I
+    // compute Ui, Yi for atom I
 
     snaptr->compute_ui(ninside);
-    snaptr->compute_zi();
 
     // for neighbors of I within cutoff:
     // compute Fij = dEi/dRj = -dEi/dRi 
     // add to Fi, subtract from Fj
 
-    // compute beta_i*Z_i = Y_i
-
     snaptr->compute_yi(beta[ii]);
 
     for (int jj = 0; jj < ninside; jj++) {
@@ -310,10 +307,9 @@ void PairSNAP::compute_bispectrum()
     snaptr->compute_ui(ninside);
     snaptr->compute_zi();
     snaptr->compute_bi();
-    snaptr->copy_bi2bvec();
 
     for (int k = 0; k < ncoeff; k++)
-      bispectrum[ii][k] = snaptr->bvec[k];
+      bispectrum[ii][k] = snaptr->blist[k];
   }
 }
 
diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index b388136caf..131ac48fdb 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -128,8 +128,6 @@ SNA::SNA(LAMMPS* lmp, double rfac0_in,
 
   ncoeff = compute_ncoeff();
 
-  create_twojmax_arrays();
-
   bvec = NULL;
   dbvec = NULL;
   memory->create(bvec, ncoeff, "pair:bvec");
@@ -142,20 +140,21 @@ SNA::SNA(LAMMPS* lmp, double rfac0_in,
   idxz = NULL;
   idxb= NULL;
 
+  build_indexlist();
+  create_twojmax_arrays();
+
   if (bzero_flag) {
     double www = wself*wself*wself;
     for(int j = 0; j <= twojmax; j++)
       bzero[j] = www*(j+1);
   }
 
-  build_indexlist();
 }
 
 /* ---------------------------------------------------------------------- */
 
 SNA::~SNA()
 {
-  destroy_twojmax_arrays();
   memory->destroy(rij);
   memory->destroy(inside);
   memory->destroy(wj);
@@ -164,6 +163,7 @@ SNA::~SNA()
   memory->destroy(dbvec);
   delete[] idxz;
   delete[] idxb;
+  destroy_twojmax_arrays();
 }
 
 void SNA::build_indexlist()
@@ -234,9 +234,10 @@ void SNA::build_indexlist()
   for(int j1 = 0; j1 <= twojmax; j1++)
     for(int j2 = 0; j2 <= j1; j2++)
       for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
-        if (j < j1) continue;
-        idxb_block[j1][j2][j] = idxb_count; 
-        idxb_count++;
+        if (j >= j1) {
+          idxb_block[j1][j2][j] = idxb_count; 
+          idxb_count++;
+        }
       }
 
   // index list for zlist
@@ -266,38 +267,6 @@ void SNA::build_indexlist()
         // multiply and divide by j+1 factors
         // account for multiplicity of 1, 2, or 3
 
-        // CODE HORROR!! Need to figure this out later
-        double betaj = 1.0;
-// #ifdef USE_YDIRECT_ZLIST
-//         double betaj; 
-//         if (j >= j1) {
-//           const int jjb = idxb_block[j1][j2][j];
-//           if (j1 == j) {
-//             if (j2 == j) betaj = 3*beta[jjb];
-//             else betaj = 2*beta[jjb];
-//           } else betaj = beta[jjb]; 
-//         } else if (j >= j2) {
-//           const int jjb = idxb_block[j][j2][j1];
-//           if (j2 == j) betaj = 2*beta[jjb]*(j1+1)/(j+1.0);
-//           else betaj = beta[jjb]*(j1+1)/(j+1.0);
-//         } else {
-//           const int jjb = idxb_block[j2][j][j1];
-//           betaj = beta[jjb]*(j1+1)/(j+1.0); 
-//         }
-// #else
-//         double betaj; 
-//         if (j >= j1) {
-//           const int jjb = idxb_block[j1][j2][j];
-//           betaj = beta[jjb]; 
-//         } else if (j >= j2) {
-//           const int jjb = idxb_block[j][j2][j1];
-//           betaj = beta[jjb]*(j1+1)/(j+1.0);
-//         } else {
-//           const int jjb = idxb_block[j2][j][j1];
-//           betaj = beta[jjb]*(j1+1)/(j+1.0); 
-//         }
-// #endif
-
         for (int mb = 0; 2*mb <= j; mb++)
           for (int ma = 0; ma <= j; ma++) {
             idxz[idxz_count].j1 = j1;
@@ -311,11 +280,9 @@ void SNA::build_indexlist()
             idxz[idxz_count].nb = MIN(j1, (2 * mb - j + j2 + j1) / 2) - idxz[idxz_count].mb1min + 1;
 
             // apply to z(j1,j2,j,ma,mb) to unique element of y(j)
-            // find right beta[jjb] and y_list[jju] entries
 
             const int jju = idxu_block[j] + (j+1)*mb + ma;
             idxz[idxz_count].jju = jju;
-            idxz[idxz_count].betaj = betaj;
 
             idxz_count++;
           }
@@ -386,105 +353,168 @@ void SNA::compute_ui(int jnum)
 void SNA::compute_zi()
 {
 
-  // compute_dbidrj() requires full j1/j2/j chunk of z elements
-  // use zarray j1/j2 symmetry
+  int ma2, mb2;
+  for(int jjz = 0; jjz < idxz_max; jjz++) {
+    const int j1 = idxz[jjz].j1;
+    const int j2 = idxz[jjz].j2;
+    const int j = idxz[jjz].j;
+    const int ma1min = idxz[jjz].ma1min;
+    const int ma2max = idxz[jjz].ma2max;
+    const int na = idxz[jjz].na;
+    const int mb1min = idxz[jjz].mb1min;
+    const int mb2max = idxz[jjz].mb2max;
+    const int nb = idxz[jjz].nb;
 
-  for(int j1 = 0; j1 <= twojmax; j1++)
-    for(int j2 = 0; j2 <= j1; j2++) {
-      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
-        double sumb1_r, sumb1_i;
-        int ma2, mb2;
-        for(int mb = 0; 2*mb <= j; mb++)
-          for(int ma = 0; ma <= j; ma++) {
-            zarray_r[j1][j2][j][ma][mb] = 0.0;
-            zarray_i[j1][j2][j][ma][mb] = 0.0;
+    const double* cgblock = cglist + idxcg_block[j1][j2][j];
 
-            for(int ma1 = MAX(0, (2 * ma - j - j2 + j1) / 2);
-                ma1 <= MIN(j1, (2 * ma - j + j2 + j1) / 2); ma1++) {
-              sumb1_r = 0.0;
-              sumb1_i = 0.0;
+    zlist_r[jjz] = 0.0;
+    zlist_i[jjz] = 0.0;
 
-              ma2 = (2 * ma - j - (2 * ma1 - j1) + j2) / 2;
+    int jju1 = idxu_block[j1] + (j1+1)*mb1min;
+    int jju2 = idxu_block[j2] + (j2+1)*mb2max;
+    int icgb = mb1min*(j2+1) + mb2max;
+    for(int ib = 0; ib < nb; ib++) {
 
-              for(int mb1 = MAX(0, (2 * mb - j - j2 + j1) / 2);
-              mb1 <= MIN(j1, (2 * mb - j + j2 + j1) / 2); mb1++) {
+      double suma1_r = 0.0;
+      double suma1_i = 0.0;
 
-                mb2 = (2 * mb - j - (2 * mb1 - j1) + j2) / 2;
-                sumb1_r += cgarray[j1][j2][j][mb1][mb2] *
-                  (uarraytot_r[j1][ma1][mb1] * uarraytot_r[j2][ma2][mb2] -
-                   uarraytot_i[j1][ma1][mb1] * uarraytot_i[j2][ma2][mb2]);
-                sumb1_i += cgarray[j1][j2][j][mb1][mb2] *
-                  (uarraytot_r[j1][ma1][mb1] * uarraytot_i[j2][ma2][mb2] +
-                   uarraytot_i[j1][ma1][mb1] * uarraytot_r[j2][ma2][mb2]);
-              } // end loop over mb1
+      const double* u1_r = &ulisttot_r[jju1];
+      const double* u1_i = &ulisttot_i[jju1];
+      const double* u2_r = &ulisttot_r[jju2];
+      const double* u2_i = &ulisttot_i[jju2];
 
-              zarray_r[j1][j2][j][ma][mb] +=
-                sumb1_r * cgarray[j1][j2][j][ma1][ma2];
-              zarray_i[j1][j2][j][ma][mb] +=
-                sumb1_i * cgarray[j1][j2][j][ma1][ma2];
-            } // end loop over ma1
-          } // end loop over ma, mb
-      } // end loop over j
-    } // end loop over j1, j2
+      int ma1 = ma1min;
+      int ma2 = ma2max;
+      int icga = ma1min*(j2+1) + ma2max;
+      for(int ia = 0; ia < na; ia++) {
+        suma1_r += cgblock[icga] * (u1_r[ma1] * u2_r[ma2] - u1_i[ma1] * u2_i[ma2]);
+        suma1_i += cgblock[icga] * (u1_r[ma1] * u2_i[ma2] + u1_i[ma1] * u2_r[ma2]);
+        ma1++;
+        ma2--;
+        icga += j2;
+      } // end loop over ia
 
+      zlist_r[jjz] += cgblock[icgb] * suma1_r;
+      zlist_i[jjz] += cgblock[icgb] * suma1_i;
+      jju1 += j1+1;
+      jju2 -= j2+1;
+      icgb += j2;
+    } // end loop over ib
+
+//     // apply symmetry factor
+ 
+//     const double jfac = 1.0/(j+1);
+//     zlist_r[jjz] *= jfac;
+//     zlist_i[jjz] *= jfac;
+    
+  } // end loop over jjz
 }
 
 /* ----------------------------------------------------------------------
-   compute Yi by summing over products of beta and Zi
+   compute Yi from Ui without storing Zi, looping over ylist
 ------------------------------------------------------------------------- */
 
 void SNA::compute_yi(const double* beta)
 {
-  int j;
-  int idxz_count;
-  double **jjjzarray_r, **jjjzarray_i;
-
   for(int j = 0; j <= twojmax; j++) {
+    int jju = idxu_block[j];
     for(int mb = 0; 2*mb <= j; mb++)
       for(int ma = 0; ma <= j; ma++) {
-        yarray_r[j][ma][mb] = 0.0;
-        yarray_i[j][ma][mb] = 0.0;
+        ylist_r[jju] = 0.0;
+        ylist_i[jju] = 0.0;
+        jju++;
       } // end loop over ma, mb
   } // end loop over j
 
   for(int jjb = 0; jjb < idxb_max; jjb++) {
-    const int j1 = idxb[jjb].j1;
-    const int j2 = idxb[jjb].j2;
-    const int j3 = idxb[jjb].j;
+    const int j1b = idxb[jjb].j1;
+    const int j2b = idxb[jjb].j2;
+    const int j3b = idxb[jjb].j;
 
-    j = j3;
-    jjjzarray_r = zarray_r[j1][j2][j3];
-    jjjzarray_i = zarray_i[j1][j2][j3];
-    for(int mb = 0; 2*mb <= j; mb++)
-      for(int ma = 0; ma <= j; ma++) {
-        yarray_r[j][ma][mb] += beta[jjb]*jjjzarray_r[ma][mb];
-        yarray_i[j][ma][mb] += beta[jjb]*jjjzarray_i[ma][mb];
-      } // end loop over ma, mb
-
-    j = j1;
-    jjjzarray_r = zarray_r[j3][j2][j1];
-    jjjzarray_i = zarray_i[j3][j2][j1];
-    double j1fac = (j3+1)/(j+1.0);
-    for(int mb = 0; 2*mb <= j; mb++)
-      for(int ma = 0; ma <= j; ma++) {
-        yarray_r[j][ma][mb] += beta[jjb]*jjjzarray_r[ma][mb]*j1fac;
-        yarray_i[j][ma][mb] += beta[jjb]*jjjzarray_i[ma][mb]*j1fac;
-      } // end loop over ma, mb
-
-    j = j2;
-    jjjzarray_r = zarray_r[j3][j1][j2];
-    jjjzarray_i = zarray_i[j3][j1][j2];
-    double j2fac = (j3+1)/(j+1.0);
-    for(int mb = 0; 2*mb <= j; mb++)
-      for(int ma = 0; ma <= j; ma++) {
-        yarray_r[j][ma][mb] += beta[jjb]*jjjzarray_r[ma][mb]*j2fac;
-        yarray_i[j][ma][mb] += beta[jjb]*jjjzarray_i[ma][mb]*j2fac;
-      } // end loop over ma, mb
+    compute_yterm(j1b,j2b,j3b,beta);
+    compute_yterm(j3b,j2b,j1b,beta);
+    compute_yterm(j3b,j1b,j2b,beta);
 
   } // end loop over jjb
 
 }
 
+void SNA::compute_yterm(int j1, int j2, int j, const double* beta) {
+  double betaj;
+
+  int jju = idxu_block[j];
+  int jjz = idxz_block[j1][j2][j];
+
+  // pick out right beta value
+
+  if (j >= j1) {
+    const int jjb = idxb_block[j1][j2][j];
+    betaj = beta[jjb];
+  } else if (j >= j2) {
+    const int jjb = idxb_block[j][j2][j1];
+    betaj = beta[jjb]*(j1+1)/(j+1.0);
+  } else {
+    const int jjb = idxb_block[j2][j][j1];
+    betaj = beta[jjb]*(j1+1)/(j+1.0);
+  }
+
+  // can replace this with a single loop over jjz
+
+  for (int mb = 0; 2*mb <= j; mb++)
+    for (int ma = 0; ma <= j; ma++) {
+
+      const int ma1min = idxz[jjz].ma1min;
+      const int ma2max = idxz[jjz].ma2max;
+      const int na = idxz[jjz].na;
+      const int mb1min = idxz[jjz].mb1min;
+      const int mb2max = idxz[jjz].mb2max;
+      const int nb = idxz[jjz].nb;
+      
+      const double* cgblock = cglist + idxcg_block[j1][j2][j];
+
+      double ztmp_r = 0.0;
+      double ztmp_i = 0.0;
+
+      int jju1 = idxu_block[j1] + (j1+1)*mb1min;
+      int jju2 = idxu_block[j2] + (j2+1)*mb2max;
+      int icgb = mb1min*(j2+1) + mb2max;
+      for(int ib = 0; ib < nb; ib++) {
+
+        double suma1_r = 0.0;
+        double suma1_i = 0.0;
+
+        const double* u1_r = &ulisttot_r[jju1];
+        const double* u1_i = &ulisttot_i[jju1];
+        const double* u2_r = &ulisttot_r[jju2];
+        const double* u2_i = &ulisttot_i[jju2];
+
+        int ma1 = ma1min;
+        int ma2 = ma2max;
+        int icga = ma1min*(j2+1) + ma2max;
+          
+        for(int ia = 0; ia < na; ia++) {
+          suma1_r += cgblock[icga] * (u1_r[ma1] * u2_r[ma2] - u1_i[ma1] * u2_i[ma2]);
+          suma1_i += cgblock[icga] * (u1_r[ma1] * u2_i[ma2] + u1_i[ma1] * u2_r[ma2]);
+          ma1++;
+          ma2--;
+          icga += j2;
+        } // end loop over ia
+
+        ztmp_r += cgblock[icgb] * suma1_r;
+        ztmp_i += cgblock[icgb] * suma1_i;
+        jju1 += j1+1;
+        jju2 -= j2+1;
+        icgb += j2;
+      } // end loop over ib
+
+      // printf("jju betaj ztmp ylist %d %g %g %d %d %d %d %d\n",jju,betaj,ztmp_r,j1,j2,j,ma,mb);
+      ylist_r[jju] += betaj*ztmp_r;
+      ylist_i[jju] += betaj*ztmp_i;
+      jjz++;
+      jju++;
+    } // end loop over ma, mb
+}
+
 /* ----------------------------------------------------------------------
    compute dEidRj
 ------------------------------------------------------------------------- */
@@ -496,19 +526,21 @@ void SNA::compute_deidrj(double* dedr)
     dedr[k] = 0.0;
 
   for(int j = 0; j <= twojmax; j++) {
+    int jju = idxu_block[j];
 
     for(int mb = 0; 2*mb < j; mb++)
       for(int ma = 0; ma <= j; ma++) {
 
-        double* dudr_r = duarray_r[j][ma][mb];
-        double* dudr_i = duarray_i[j][ma][mb];
-        double jjjmambyarray_r = yarray_r[j][ma][mb];
-        double jjjmambyarray_i = yarray_i[j][ma][mb];
+        double* dudr_r = dulist_r[jju];
+        double* dudr_i = dulist_i[jju];
+        double jjjmambyarray_r = ylist_r[jju];
+        double jjjmambyarray_i = ylist_i[jju];
+
         for(int k = 0; k < 3; k++)
           dedr[k] +=
             dudr_r[k] * jjjmambyarray_r +
             dudr_i[k] * jjjmambyarray_i;
-
+        jju++;
       } //end loop over ma mb
 
     // For j even, handle middle column
@@ -517,30 +549,33 @@ void SNA::compute_deidrj(double* dedr)
 
       int mb = j/2;
       for(int ma = 0; ma < mb; ma++) {
-        double* dudr_r = duarray_r[j][ma][mb];
-        double* dudr_i = duarray_i[j][ma][mb];
-        double jjjmambyarray_r = yarray_r[j][ma][mb];
-        double jjjmambyarray_i = yarray_i[j][ma][mb];
+        double* dudr_r = dulist_r[jju];
+        double* dudr_i = dulist_i[jju];
+        double jjjmambyarray_r = ylist_r[jju];
+        double jjjmambyarray_i = ylist_i[jju];
+
         for(int k = 0; k < 3; k++)
           dedr[k] +=
             dudr_r[k] * jjjmambyarray_r +
             dudr_i[k] * jjjmambyarray_i;
-
+        jju++;
       }
 
       int ma = mb;
-      double* dudr_r = duarray_r[j][ma][mb];
-      double* dudr_i = duarray_i[j][ma][mb];
-      double jjjmambyarray_r = yarray_r[j][ma][mb];
-      double jjjmambyarray_i = yarray_i[j][ma][mb];
+      double* dudr_r = dulist_r[jju];
+      double* dudr_i = dulist_i[jju];
+      double jjjmambyarray_r = ylist_r[jju];
+      double jjjmambyarray_i = ylist_i[jju];
+
       for(int k = 0; k < 3; k++)
         dedr[k] += 
           (dudr_r[k] * jjjmambyarray_r +
            dudr_i[k] * jjjmambyarray_i)*0.5;
-        
+      jju++;
+
     } // end if jeven
 
-  } // End loop over j
+  } // end loop over j
 
   for(int k = 0; k < 3; k++)
     dedr[k] *= 2.0;
@@ -562,103 +597,41 @@ void SNA::compute_bi()
   //            b(j1,j2,j) +=
   //              2*Conj(u(j,ma,mb))*z(j1,j2,j,ma,mb)
 
-  for(int j1 = 0; j1 <= twojmax; j1++)
-    for(int j2 = 0; j2 <= j1; j2++) {
-      for(int j = abs(j1 - j2);
-          j <= MIN(twojmax, j1 + j2); j += 2) {
-        barray[j1][j2][j] = 0.0;
+  for(int jjb = 0; jjb < idxb_max; jjb++) {
+    const int j1 = idxb[jjb].j1;
+    const int j2 = idxb[jjb].j2;
+    const int j = idxb[jjb].j;
 
-        for(int mb = 0; 2*mb < j; mb++)
-          for(int ma = 0; ma <= j; ma++)
-            barray[j1][j2][j] +=
-              uarraytot_r[j][ma][mb] * zarray_r[j1][j2][j][ma][mb] +
-              uarraytot_i[j][ma][mb] * zarray_i[j1][j2][j][ma][mb];
+    int jjz = idxz_block[j1][j2][j];
+    int jju = idxu_block[j];
+    double sumzu = 0.0;
+    for (int mb = 0; 2*mb < j; mb++)
+      for (int ma = 0; ma <= j; ma++) {
+        sumzu += ulisttot_r[jju]*zlist_r[jjz] + 
+          ulisttot_i[jju]*zlist_i[jjz];
+        jjz++;
+        jju++;
+      } // end loop over ma, mb                                                                                                   
 
-        // For j even, special treatment for middle column
+    // For j even, handle middle column
 
-        if (j%2 == 0) {
-          int mb = j/2;
-          for(int ma = 0; ma < mb; ma++)
-            barray[j1][j2][j] +=
-              uarraytot_r[j][ma][mb] * zarray_r[j1][j2][j][ma][mb] +
-              uarraytot_i[j][ma][mb] * zarray_i[j1][j2][j][ma][mb];
-          int ma = mb;
-          barray[j1][j2][j] +=
-            (uarraytot_r[j][ma][mb] * zarray_r[j1][j2][j][ma][mb] +
-             uarraytot_i[j][ma][mb] * zarray_i[j1][j2][j][ma][mb])*0.5;
-        }
-
-        barray[j1][j2][j] *= 2.0;
-        if (bzero_flag)
-          barray[j1][j2][j] -= bzero[j];
+    if (j%2 == 0) {
+      int mb = j/2;
+      for(int ma = 0; ma < mb; ma++) {
+        sumzu += ulisttot_r[jju]*zlist_r[jjz] + 
+          ulisttot_i[jju]*zlist_i[jjz];
+        jjz++;
+        jju++;
       }
-    }
 
-}
-
-/* ----------------------------------------------------------------------
-   copy Bi array to a vector
-------------------------------------------------------------------------- */
-
-void SNA::copy_bi2bvec()
-{
-  int ncount, j1, j2, j;
-
-  ncount = 0;
-
-  for(j1 = 0; j1 <= twojmax; j1++)
-    if(diagonalstyle == 0) {
-      for(j2 = 0; j2 <= j1; j2++)
-        for(j = abs(j1 - j2);
-            j <= MIN(twojmax, j1 + j2); j += 2) {
-          bvec[ncount] = barray[j1][j2][j];
-          ncount++;
-        }
-    } else if(diagonalstyle == 1) {
-      j2 = j1;
-      for(j = abs(j1 - j2);
-          j <= MIN(twojmax, j1 + j2); j += 2) {
-        bvec[ncount] = barray[j1][j2][j];
-        ncount++;
-      }
-    } else if(diagonalstyle == 2) {
-      j = j2 = j1;
-      bvec[ncount] = barray[j1][j2][j];
-      ncount++;
-    } else if(diagonalstyle == 3) {
-      for(j2 = 0; j2 <= j1; j2++)
-        for(j = abs(j1 - j2);
-            j <= MIN(twojmax, j1 + j2); j += 2)
-          if (j >= j1) {
-            bvec[ncount] = barray[j1][j2][j];
-            ncount++;
-          }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   calculate derivative of Ui w.r.t. atom j
-------------------------------------------------------------------------- */
-
-void SNA::compute_duidrj(double* rij, double wj, double rcut)
-{
-  double rsq, r, x, y, z, z0, theta0, cs, sn;
-  double dz0dr;
-
-  x = rij[0];
-  y = rij[1];
-  z = rij[2];
-  rsq = x * x + y * y + z * z;
-  r = sqrt(rsq);
-  double rscale0 = rfac0 * MY_PI / (rcut - rmin0);
-  theta0 = (r - rmin0) * rscale0;
-  cs = cos(theta0);
-  sn = sin(theta0);
-  z0 = r * cs / sn;
-  dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
-
-  compute_duarray(x, y, z, z0, r, dz0dr, wj, rcut);
+      sumzu += 0.5*(ulisttot_r[jju]*zlist_r[jjz] + 
+                   ulisttot_i[jju]*zlist_i[jjz]);
+      jjz++;
+      jju++;
+    } // end if jeven
 
+    blist[jjb] = 2.0*sumzu;
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -698,44 +671,36 @@ void SNA::compute_dbidrj()
   double** jjjzarray_i;
   double jjjmambzarray_r;
   double jjjmambzarray_i;
+  int jjz, jju;
 
   for(int jjb = 0; jjb < idxb_max; jjb++) {
     const int j1 = idxb[jjb].j1;
     const int j2 = idxb[jjb].j2;
     const int j = idxb[jjb].j;
 
-    dbdr = dbarray[j1][j2][j];
+    dbdr = dblist[jjb];
     dbdr[0] = 0.0;
     dbdr[1] = 0.0;
     dbdr[2] = 0.0;
 
     // Sum terms Conj(dudr(j,ma,mb))*z(j1,j2,j,ma,mb)
 
+    jjz = idxz_block[j1][j2][j];
+    jju = idxu_block[j];
+
     for(int k = 0; k < 3; k++)
       sumzdu_r[k] = 0.0;
 
-    // use zarray j1/j2 symmetry (optional)
-
-    if (j1 >= j2) {
-      jjjzarray_r = zarray_r[j1][j2][j];
-      jjjzarray_i = zarray_i[j1][j2][j];
-    } else {
-      jjjzarray_r = zarray_r[j2][j1][j];
-      jjjzarray_i = zarray_i[j2][j1][j];
-    }
-
     for(int mb = 0; 2*mb < j; mb++)
       for(int ma = 0; ma <= j; ma++) {
-
-        dudr_r = duarray_r[j][ma][mb];
-        dudr_i = duarray_i[j][ma][mb];
-        jjjmambzarray_r = jjjzarray_r[ma][mb];
-        jjjmambzarray_i = jjjzarray_i[ma][mb];
+        dudr_r = dulist_r[jju];
+        dudr_i = dulist_i[jju];
         for(int k = 0; k < 3; k++)
           sumzdu_r[k] +=
-            dudr_r[k] * jjjmambzarray_r +
-            dudr_i[k] * jjjmambzarray_i;
-
+            dudr_r[k] * zlist_r[jjz] +
+            dudr_i[k] * zlist_i[jjz];
+        jjz++;
+        jju++;
       } //end loop over ma mb
 
     // For j even, handle middle column
@@ -743,24 +708,24 @@ void SNA::compute_dbidrj()
     if (j%2 == 0) {
       int mb = j/2;
       for(int ma = 0; ma < mb; ma++) {
-        dudr_r = duarray_r[j][ma][mb];
-        dudr_i = duarray_i[j][ma][mb];
-        jjjmambzarray_r = jjjzarray_r[ma][mb];
-        jjjmambzarray_i = jjjzarray_i[ma][mb];
+        dudr_r = dulist_r[jju];
+        dudr_i = dulist_i[jju];
         for(int k = 0; k < 3; k++)
           sumzdu_r[k] +=
-            dudr_r[k] * jjjmambzarray_r +
-            dudr_i[k] * jjjmambzarray_i;
+            dudr_r[k] * zlist_r[jjz] +
+            dudr_i[k] * zlist_i[jjz];
+        jjz++;
+        jju++;
       }
       int ma = mb;
-      dudr_r = duarray_r[j][ma][mb];
-      dudr_i = duarray_i[j][ma][mb];
-      jjjmambzarray_r = jjjzarray_r[ma][mb];
-      jjjmambzarray_i = jjjzarray_i[ma][mb];
+      dudr_r = dulist_r[jju];
+      dudr_i = dulist_i[jju];
       for(int k = 0; k < 3; k++)
         sumzdu_r[k] +=
-          (dudr_r[k] * jjjmambzarray_r +
-           dudr_i[k] * jjjmambzarray_i)*0.5;
+          (dudr_r[k] * zlist_r[jjz] +
+           dudr_i[k] * zlist_i[jjz])*0.5;
+      jjz++;
+      jju++;
     } // end if jeven
 
     for(int k = 0; k < 3; k++)
@@ -770,115 +735,97 @@ void SNA::compute_dbidrj()
 
     double j1fac = (j+1)/(j1+1.0);
 
+    jjz = idxz_block[j][j2][j1];
+    jju = idxu_block[j1];
+
     for(int k = 0; k < 3; k++)
       sumzdu_r[k] = 0.0;
 
-    // use zarray j1/j2 symmetry (optional)
-
-    if (j >= j2) {
-      jjjzarray_r = zarray_r[j][j2][j1];
-      jjjzarray_i = zarray_i[j][j2][j1];
-    } else {
-      jjjzarray_r = zarray_r[j2][j][j1];
-      jjjzarray_i = zarray_i[j2][j][j1];
-    }
-
-    for(int mb1 = 0; 2*mb1 < j1; mb1++)
-      for(int ma1 = 0; ma1 <= j1; ma1++) {
-
-        dudr_r = duarray_r[j1][ma1][mb1];
-        dudr_i = duarray_i[j1][ma1][mb1];
-        jjjmambzarray_r = jjjzarray_r[ma1][mb1];
-        jjjmambzarray_i = jjjzarray_i[ma1][mb1];
+    for(int mb = 0; 2*mb < j1; mb++)
+      for(int ma = 0; ma <= j1; ma++) {
+        dudr_r = dulist_r[jju];
+        dudr_i = dulist_i[jju];
         for(int k = 0; k < 3; k++)
           sumzdu_r[k] +=
-            dudr_r[k] * jjjmambzarray_r +
-            dudr_i[k] * jjjmambzarray_i;
-
-      } //end loop over ma1 mb1
+            dudr_r[k] * zlist_r[jjz] +
+            dudr_i[k] * zlist_i[jjz];
+        jjz++;
+        jju++;
+      } //end loop over ma mb
 
     // For j1 even, handle middle column
 
     if (j1%2 == 0) {
-      int mb1 = j1/2;
-      for(int ma1 = 0; ma1 < mb1; ma1++) {
-        dudr_r = duarray_r[j1][ma1][mb1];
-        dudr_i = duarray_i[j1][ma1][mb1];
-        jjjmambzarray_r = jjjzarray_r[ma1][mb1];
-        jjjmambzarray_i = jjjzarray_i[ma1][mb1];
+      int mb = j1/2;
+      for(int ma = 0; ma < mb; ma++) {
+        dudr_r = dulist_r[jju];
+        dudr_i = dulist_i[jju];
         for(int k = 0; k < 3; k++)
           sumzdu_r[k] +=
-            dudr_r[k] * jjjmambzarray_r +
-            dudr_i[k] * jjjmambzarray_i;
+            dudr_r[k] * zlist_r[jjz] +
+            dudr_i[k] * zlist_i[jjz];
+        jjz++;
+        jju++;
       }
-      int ma1 = mb1;
-      dudr_r = duarray_r[j1][ma1][mb1];
-      dudr_i = duarray_i[j1][ma1][mb1];
-      jjjmambzarray_r = jjjzarray_r[ma1][mb1];
-      jjjmambzarray_i = jjjzarray_i[ma1][mb1];
+      int ma = mb;
+      dudr_r = dulist_r[jju];
+      dudr_i = dulist_i[jju];
       for(int k = 0; k < 3; k++)
         sumzdu_r[k] +=
-          (dudr_r[k] * jjjmambzarray_r +
-           dudr_i[k] * jjjmambzarray_i)*0.5;
+          (dudr_r[k] * zlist_r[jjz] +
+           dudr_i[k] * zlist_i[jjz])*0.5;
+      jjz++;
+      jju++;
     } // end if j1even
 
     for(int k = 0; k < 3; k++)
       dbdr[k] += 2.0*sumzdu_r[k]*j1fac;
 
-    // Sum over Conj(dudr(j2,ma2,mb2))*z(j1,j,j2,ma2,mb2)
+    // Sum over Conj(dudr(j2,ma2,mb2))*z(j,j1,j2,ma2,mb2)
 
     double j2fac = (j+1)/(j2+1.0);
 
+    jjz = idxz_block[j][j1][j2];
+    jju = idxu_block[j2];
+
     for(int k = 0; k < 3; k++)
       sumzdu_r[k] = 0.0;
 
-    // use zarray j1/j2 symmetry (optional)
-
-    if (j1 >= j) {
-      jjjzarray_r = zarray_r[j1][j][j2];
-      jjjzarray_i = zarray_i[j1][j][j2];
-    } else {
-      jjjzarray_r = zarray_r[j][j1][j2];
-      jjjzarray_i = zarray_i[j][j1][j2];
-    }
-
-    for(int mb2 = 0; 2*mb2 < j2; mb2++)
-      for(int ma2 = 0; ma2 <= j2; ma2++) {
-
-        dudr_r = duarray_r[j2][ma2][mb2];
-        dudr_i = duarray_i[j2][ma2][mb2];
-        jjjmambzarray_r = jjjzarray_r[ma2][mb2];
-        jjjmambzarray_i = jjjzarray_i[ma2][mb2];
+    for(int mb = 0; 2*mb < j2; mb++)
+      for(int ma = 0; ma <= j2; ma++) {
+        dudr_r = dulist_r[jju];
+        dudr_i = dulist_i[jju];
         for(int k = 0; k < 3; k++)
           sumzdu_r[k] +=
-            dudr_r[k] * jjjmambzarray_r +
-            dudr_i[k] * jjjmambzarray_i;
-
-      } //end loop over ma2 mb2
+            dudr_r[k] * zlist_r[jjz] +
+            dudr_i[k] * zlist_i[jjz];
+        jjz++;
+        jju++;
+      } //end loop over ma mb
 
     // For j2 even, handle middle column
 
     if (j2%2 == 0) {
-      int mb2 = j2/2;
-      for(int ma2 = 0; ma2 < mb2; ma2++) {
-        dudr_r = duarray_r[j2][ma2][mb2];
-        dudr_i = duarray_i[j2][ma2][mb2];
-        jjjmambzarray_r = jjjzarray_r[ma2][mb2];
-        jjjmambzarray_i = jjjzarray_i[ma2][mb2];
+      int mb = j2/2;
+      for(int ma = 0; ma < mb; ma++) {
+        dudr_r = dulist_r[jju];
+        dudr_i = dulist_i[jju];
         for(int k = 0; k < 3; k++)
           sumzdu_r[k] +=
-            dudr_r[k] * jjjmambzarray_r +
-            dudr_i[k] * jjjmambzarray_i;
+            dudr_r[k] * zlist_r[jjz] +
+            dudr_i[k] * zlist_i[jjz];
+        jjz++;
+        jju++;
       }
-      int ma2 = mb2;
-      dudr_r = duarray_r[j2][ma2][mb2];
-      dudr_i = duarray_i[j2][ma2][mb2];
-      jjjmambzarray_r = jjjzarray_r[ma2][mb2];
-      jjjmambzarray_i = jjjzarray_i[ma2][mb2];
+      int ma = mb;
+      dudr_r = dulist_r[jju];
+      dudr_i = dulist_i[jju];
       for(int k = 0; k < 3; k++)
         sumzdu_r[k] +=
-          (dudr_r[k] * jjjmambzarray_r +
-           dudr_i[k] * jjjmambzarray_i)*0.5;
+          (dudr_r[k] * zlist_r[jjz] +
+           dudr_i[k] * zlist_i[jjz])*0.5;
+      jjz++;
+      jju++;
     } // end if j2even
 
     for(int k = 0; k < 3; k++)
@@ -889,75 +836,56 @@ void SNA::compute_dbidrj()
 }
 
 /* ----------------------------------------------------------------------
-   copy Bi derivatives into a vector
+   calculate derivative of Ui w.r.t. atom j
 ------------------------------------------------------------------------- */
 
-void SNA::copy_dbi2dbvec()
+void SNA::compute_duidrj(double* rij, double wj, double rcut)
 {
-  int ncount, j1, j2, j;
+  double rsq, r, x, y, z, z0, theta0, cs, sn;
+  double dz0dr;
 
-  ncount = 0;
+  x = rij[0];
+  y = rij[1];
+  z = rij[2];
+  rsq = x * x + y * y + z * z;
+  r = sqrt(rsq);
+  double rscale0 = rfac0 * MY_PI / (rcut - rmin0);
+  theta0 = (r - rmin0) * rscale0;
+  cs = cos(theta0);
+  sn = sin(theta0);
+  z0 = r * cs / sn;
+  dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
 
-  for(j1 = 0; j1 <= twojmax; j1++) {
-    if(diagonalstyle == 0) {
-      for(j2 = 0; j2 <= j1; j2++)
-        for(j = abs(j1 - j2);
-            j <= MIN(twojmax, j1 + j2); j += 2) {
-          dbvec[ncount][0] = dbarray[j1][j2][j][0];
-          dbvec[ncount][1] = dbarray[j1][j2][j][1];
-          dbvec[ncount][2] = dbarray[j1][j2][j][2];
-          ncount++;
-        }
-    } else if(diagonalstyle == 1) {
-      j2 = j1;
-      for(j = abs(j1 - j2);
-          j <= MIN(twojmax, j1 + j2); j += 2) {
-        dbvec[ncount][0] = dbarray[j1][j2][j][0];
-        dbvec[ncount][1] = dbarray[j1][j2][j][1];
-        dbvec[ncount][2] = dbarray[j1][j2][j][2];
-        ncount++;
-      }
-    } else if(diagonalstyle == 2) {
-      j = j2 = j1;
-      dbvec[ncount][0] = dbarray[j1][j2][j][0];
-      dbvec[ncount][1] = dbarray[j1][j2][j][1];
-      dbvec[ncount][2] = dbarray[j1][j2][j][2];
-      ncount++;
-    } else if(diagonalstyle == 3) {
-      for(j2 = 0; j2 <= j1; j2++)
-        for(j = abs(j1 - j2);
-            j <= MIN(twojmax, j1 + j2); j += 2)
-          if (j >= j1) {
-            dbvec[ncount][0] = dbarray[j1][j2][j][0];
-            dbvec[ncount][1] = dbarray[j1][j2][j][1];
-            dbvec[ncount][2] = dbarray[j1][j2][j][2];
-            ncount++;
-          }
-    }
-  }
+  compute_duarray(x, y, z, z0, r, dz0dr, wj, rcut);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void SNA::zero_uarraytot()
 {
-  for (int j = 0; j <= twojmax; j++)
-    for (int ma = 0; ma <= j; ma++)
-      for (int mb = 0; mb <= j; mb++) {
-        uarraytot_r[j][ma][mb] = 0.0;
-        uarraytot_i[j][ma][mb] = 0.0;
+  for (int j = 0; j <= twojmax; j++) {
+    int jju = idxu_block[j];
+    for (int mb = 0; mb <= j; mb++)
+      for (int ma = 0; ma <= j; ma++) {
+        ulisttot_r[jju] = 0.0;
+        ulisttot_i[jju] = 0.0;
+        jju++;
       }
+  }
 }
 
 /* ---------------------------------------------------------------------- */
 
 void SNA::addself_uarraytot(double wself_in)
 {
-  for (int j = 0; j <= twojmax; j++)
+  for (int j = 0; j <= twojmax; j++) {
+    int jju = idxu_block[j];
     for (int ma = 0; ma <= j; ma++) {
-      uarraytot_r[j][ma][ma] = wself_in;
-      uarraytot_i[j][ma][ma] = 0.0;
+      ulisttot_r[jju] = wself_in;
+      ulisttot_i[jju] = 0.0;
+      jju += j+2;
     }
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -972,14 +900,17 @@ void SNA::add_uarraytot(double r, double wj, double rcut)
 
   sfac *= wj;
 
-  for (int j = 0; j <= twojmax; j++)
-    for (int ma = 0; ma <= j; ma++)
-      for (int mb = 0; mb <= j; mb++) {
-        uarraytot_r[j][ma][mb] +=
-          sfac * uarray_r[j][ma][mb];
-        uarraytot_i[j][ma][mb] +=
-          sfac * uarray_i[j][ma][mb];
+  for (int j = 0; j <= twojmax; j++) {
+    int jju = idxu_block[j];
+    for (int mb = 0; mb <= j; mb++)
+      for (int ma = 0; ma <= j; ma++) {
+        ulisttot_r[jju] +=
+          sfac * ulist_r[jju];
+        ulisttot_i[jju] +=
+          sfac * ulist_i[jju];
+        jju++;
       }
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -1003,63 +934,72 @@ void SNA::compute_uarray(double x, double y, double z,
 
   // VMK Section 4.8.2
 
-  uarray_r[0][0][0] = 1.0;
-  uarray_i[0][0][0] = 0.0;
+  ulist_r[0] = 1.0;
+  ulist_i[0] = 0.0;
 
   for (int j = 1; j <= twojmax; j++) {
+    int jju = idxu_block[j];
+    int jjup = idxu_block[j-1];
 
     // fill in left side of matrix layer from previous layer
 
     for (int mb = 0; 2*mb <= j; mb++) {
-      uarray_r[j][0][mb] = 0.0;
-      uarray_i[j][0][mb] = 0.0;
+      ulist_r[jju] = 0.0;
+      ulist_i[jju] = 0.0;
 
       for (int ma = 0; ma < j; ma++) {
         rootpq = rootpqarray[j - ma][j - mb];
-        uarray_r[j][ma][mb] +=
+        ulist_r[jju] +=
           rootpq *
-          (a_r * uarray_r[j - 1][ma][mb] +
-           a_i * uarray_i[j - 1][ma][mb]);
-        uarray_i[j][ma][mb] +=
+          (a_r * ulist_r[jjup] +
+           a_i * ulist_i[jjup]);
+        ulist_i[jju] +=
           rootpq *
-          (a_r * uarray_i[j - 1][ma][mb] -
-           a_i * uarray_r[j - 1][ma][mb]);
+          (a_r * ulist_i[jjup] -
+           a_i * ulist_r[jjup]);
 
         rootpq = rootpqarray[ma + 1][j - mb];
-        uarray_r[j][ma + 1][mb] =
+        ulist_r[jju+1] =
           -rootpq *
-          (b_r * uarray_r[j - 1][ma][mb] +
-           b_i * uarray_i[j - 1][ma][mb]);
-        uarray_i[j][ma + 1][mb] =
+          (b_r * ulist_r[jjup] +
+           b_i * ulist_i[jjup]);
+        ulist_i[jju+1] =
           -rootpq *
-          (b_r * uarray_i[j - 1][ma][mb] -
-           b_i * uarray_r[j - 1][ma][mb]);
+          (b_r * ulist_i[jjup] -
+           b_i * ulist_r[jjup]);
+        jju++;
+        jjup++;
       }
+      jju++;
     }
 
     // copy left side to right side with inversion symmetry VMK 4.4(2)
     // u[ma-j][mb-j] = (-1)^(ma-mb)*Conj([u[ma][mb])
 
-    int mbpar = -1;
+    jju = idxu_block[j];
+    jjup = jju+(j+1)*(j+1)-1;
+    int mbpar = 1;
     for (int mb = 0; 2*mb <= j; mb++) {
-      mbpar = -mbpar;
-      int mapar = -mbpar;
+      int mapar = mbpar;
       for (int ma = 0; ma <= j; ma++) {
-        mapar = -mapar;
         if (mapar == 1) {
-          uarray_r[j][j-ma][j-mb] = uarray_r[j][ma][mb];
-          uarray_i[j][j-ma][j-mb] = -uarray_i[j][ma][mb];
+          ulist_r[jjup] = ulist_r[jju];
+          ulist_i[jjup] = -ulist_i[jju];
         } else {
-          uarray_r[j][j-ma][j-mb] = -uarray_r[j][ma][mb];
-          uarray_i[j][j-ma][j-mb] = uarray_i[j][ma][mb];
+          ulist_r[jjup] = -ulist_r[jju];
+          ulist_i[jjup] = ulist_i[jju];
         }
+        mapar = -mapar;
+        jju++;
+        jjup--;
       }
+      mbpar = -mbpar;
     }
   }
 }
 
 /* ----------------------------------------------------------------------
-   compute derivatives of Wigner U-functions for one neighbor
+   Compute derivatives of Wigner U-functions for one neighbor
    see comments in compute_uarray()
 ------------------------------------------------------------------------- */
 
@@ -1109,93 +1049,105 @@ void SNA::compute_duarray(double x, double y, double z,
   db_i[0] += -r0inv;
   db_r[1] += r0inv;
 
-  uarray_r[0][0][0] = 1.0;
-  duarray_r[0][0][0][0] = 0.0;
-  duarray_r[0][0][0][1] = 0.0;
-  duarray_r[0][0][0][2] = 0.0;
-  uarray_i[0][0][0] = 0.0;
-  duarray_i[0][0][0][0] = 0.0;
-  duarray_i[0][0][0][1] = 0.0;
-  duarray_i[0][0][0][2] = 0.0;
+  ulist_r[0] = 1.0;
+  dulist_r[0][0] = 0.0;
+  dulist_r[0][1] = 0.0;
+  dulist_r[0][2] = 0.0;
+  ulist_i[0] = 0.0;
+  dulist_i[0][0] = 0.0;
+  dulist_i[0][1] = 0.0;
+  dulist_i[0][2] = 0.0;
 
   for (int j = 1; j <= twojmax; j++) {
+    int jju = idxu_block[j];
+    int jjup = idxu_block[j-1];
     for (int mb = 0; 2*mb <= j; mb++) {
-      uarray_r[j][0][mb] = 0.0;
-      duarray_r[j][0][mb][0] = 0.0;
-      duarray_r[j][0][mb][1] = 0.0;
-      duarray_r[j][0][mb][2] = 0.0;
-      uarray_i[j][0][mb] = 0.0;
-      duarray_i[j][0][mb][0] = 0.0;
-      duarray_i[j][0][mb][1] = 0.0;
-      duarray_i[j][0][mb][2] = 0.0;
+      ulist_r[jju] = 0.0;
+      dulist_r[jju][0] = 0.0;
+      dulist_r[jju][1] = 0.0;
+      dulist_r[jju][2] = 0.0;
+      ulist_i[jju] = 0.0;
+      dulist_i[jju][0] = 0.0;
+      dulist_i[jju][1] = 0.0;
+      dulist_i[jju][2] = 0.0;
 
       for (int ma = 0; ma < j; ma++) {
         rootpq = rootpqarray[j - ma][j - mb];
-        uarray_r[j][ma][mb] += rootpq *
-                               (a_r *  uarray_r[j - 1][ma][mb] +
-                                a_i *  uarray_i[j - 1][ma][mb]);
-        uarray_i[j][ma][mb] += rootpq *
-                               (a_r *  uarray_i[j - 1][ma][mb] -
-                                a_i *  uarray_r[j - 1][ma][mb]);
+        ulist_r[jju] += rootpq *
+                               (a_r *  ulist_r[jjup] +
+                                a_i *  ulist_i[jjup]);
+        ulist_i[jju] += rootpq *
+                               (a_r *  ulist_i[jjup] -
+                                a_i *  ulist_r[jjup]);
 
         for (int k = 0; k < 3; k++) {
-          duarray_r[j][ma][mb][k] +=
-            rootpq * (da_r[k] * uarray_r[j - 1][ma][mb] +
-                      da_i[k] * uarray_i[j - 1][ma][mb] +
-                      a_r * duarray_r[j - 1][ma][mb][k] +
-                      a_i * duarray_i[j - 1][ma][mb][k]);
-          duarray_i[j][ma][mb][k] +=
-            rootpq * (da_r[k] * uarray_i[j - 1][ma][mb] -
-                      da_i[k] * uarray_r[j - 1][ma][mb] +
-                      a_r * duarray_i[j - 1][ma][mb][k] -
-                      a_i * duarray_r[j - 1][ma][mb][k]);
+          dulist_r[jju][k] +=
+            rootpq * (da_r[k] * ulist_r[jjup] +
+                      da_i[k] * ulist_i[jjup] +
+                      a_r * dulist_r[jjup][k] +
+                      a_i * dulist_i[jjup][k]);
+          dulist_i[jju][k] +=
+            rootpq * (da_r[k] * ulist_i[jjup] -
+                      da_i[k] * ulist_r[jjup] +
+                      a_r * dulist_i[jjup][k] -
+                      a_i * dulist_r[jjup][k]);
         }
 
         rootpq = rootpqarray[ma + 1][j - mb];
-        uarray_r[j][ma + 1][mb] =
-          -rootpq * (b_r *  uarray_r[j - 1][ma][mb] +
-                     b_i *  uarray_i[j - 1][ma][mb]);
-        uarray_i[j][ma + 1][mb] =
-          -rootpq * (b_r *  uarray_i[j - 1][ma][mb] -
-                     b_i *  uarray_r[j - 1][ma][mb]);
+        ulist_r[jju+1] =
+          -rootpq * (b_r *  ulist_r[jjup] +
+                     b_i *  ulist_i[jjup]);
+        ulist_i[jju+1] =
+          -rootpq * (b_r *  ulist_i[jjup] -
+                     b_i *  ulist_r[jjup]);
 
         for (int k = 0; k < 3; k++) {
-          duarray_r[j][ma + 1][mb][k] =
-            -rootpq * (db_r[k] * uarray_r[j - 1][ma][mb] +
-                       db_i[k] * uarray_i[j - 1][ma][mb] +
-                       b_r * duarray_r[j - 1][ma][mb][k] +
-                       b_i * duarray_i[j - 1][ma][mb][k]);
-          duarray_i[j][ma + 1][mb][k] =
-            -rootpq * (db_r[k] * uarray_i[j - 1][ma][mb] -
-                       db_i[k] * uarray_r[j - 1][ma][mb] +
-                       b_r * duarray_i[j - 1][ma][mb][k] -
-                       b_i * duarray_r[j - 1][ma][mb][k]);
+          dulist_r[jju+1][k] =
+            -rootpq * (db_r[k] * ulist_r[jjup] +
+                       db_i[k] * ulist_i[jjup] +
+                       b_r * dulist_r[jjup][k] +
+                       b_i * dulist_i[jjup][k]);
+          dulist_i[jju+1][k] =
+            -rootpq * (db_r[k] * ulist_i[jjup] -
+                       db_i[k] * ulist_r[jjup] +
+                       b_r * dulist_i[jjup][k] -
+                       b_i * dulist_r[jjup][k]);
         }
+        jju++;
+        jjup++;
       }
+      jju++;
     }
 
-    int mbpar = -1;
+    // copy left side to right side with inversion symmetry VMK 4.4(2)
+    // u[ma-j][mb-j] = (-1)^(ma-mb)*Conj([u[ma][mb])
+
+    jju = idxu_block[j];
+    jjup = jju+(j+1)*(j+1)-1;
+    int mbpar = 1;
     for (int mb = 0; 2*mb <= j; mb++) {
-      mbpar = -mbpar;
-      int mapar = -mbpar;
+      int mapar = mbpar;
       for (int ma = 0; ma <= j; ma++) {
-        mapar = -mapar;
         if (mapar == 1) {
-          uarray_r[j][j-ma][j-mb] = uarray_r[j][ma][mb];
-          uarray_i[j][j-ma][j-mb] = -uarray_i[j][ma][mb];
+          ulist_r[jjup] = ulist_r[jju];
+          ulist_i[jjup] = -ulist_i[jju];
           for (int k = 0; k < 3; k++) {
-            duarray_r[j][j-ma][j-mb][k] = duarray_r[j][ma][mb][k];
-            duarray_i[j][j-ma][j-mb][k] = -duarray_i[j][ma][mb][k];
+            dulist_r[jjup][k] = dulist_r[jju][k];
+            dulist_i[jjup][k] = -dulist_i[jju][k];
           }
         } else {
-          uarray_r[j][j-ma][j-mb] = -uarray_r[j][ma][mb];
-          uarray_i[j][j-ma][j-mb] = uarray_i[j][ma][mb];
+          ulist_r[jjup] = -ulist_r[jju];
+          ulist_i[jjup] = ulist_i[jju];
           for (int k = 0; k < 3; k++) {
-            duarray_r[j][j-ma][j-mb][k] = -duarray_r[j][ma][mb][k];
-            duarray_i[j][j-ma][j-mb][k] = duarray_i[j][ma][mb][k];
+            dulist_r[jjup][k] = -dulist_r[jju][k];
+            dulist_i[jjup][k] = dulist_i[jju][k];
           }
         }
+        mapar = -mapar;
+        jju++;
+        jjup--;
       }
+      mbpar = -mbpar;
     }
   }
 
@@ -1204,23 +1156,25 @@ void SNA::compute_duarray(double x, double y, double z,
 
   sfac *= wj;
   dsfac *= wj;
-
-  for (int j = 0; j <= twojmax; j++)
-    for (int ma = 0; ma <= j; ma++)
-      for (int mb = 0; mb <= j; mb++) {
-        duarray_r[j][ma][mb][0] = dsfac * uarray_r[j][ma][mb] * ux +
-                                  sfac * duarray_r[j][ma][mb][0];
-        duarray_i[j][ma][mb][0] = dsfac * uarray_i[j][ma][mb] * ux +
-                                  sfac * duarray_i[j][ma][mb][0];
-        duarray_r[j][ma][mb][1] = dsfac * uarray_r[j][ma][mb] * uy +
-                                  sfac * duarray_r[j][ma][mb][1];
-        duarray_i[j][ma][mb][1] = dsfac * uarray_i[j][ma][mb] * uy +
-                                  sfac * duarray_i[j][ma][mb][1];
-        duarray_r[j][ma][mb][2] = dsfac * uarray_r[j][ma][mb] * uz +
-                                  sfac * duarray_r[j][ma][mb][2];
-        duarray_i[j][ma][mb][2] = dsfac * uarray_i[j][ma][mb] * uz +
-                                  sfac * duarray_i[j][ma][mb][2];
+  for (int j = 0; j <= twojmax; j++) {
+    int jju = idxu_block[j];
+    for (int mb = 0; 2*mb <= j; mb++)
+      for (int ma = 0; ma <= j; ma++) {
+        dulist_r[jju][0] = dsfac * ulist_r[jju] * ux +
+                                  sfac * dulist_r[jju][0];
+        dulist_i[jju][0] = dsfac * ulist_i[jju] * ux +
+                                  sfac * dulist_i[jju][0];
+        dulist_r[jju][1] = dsfac * ulist_r[jju] * uy +
+                                  sfac * dulist_r[jju][1];
+        dulist_i[jju][1] = dsfac * ulist_i[jju] * uy +
+                                  sfac * dulist_i[jju][1];
+        dulist_r[jju][2] = dsfac * ulist_r[jju] * uz +
+                                  sfac * dulist_r[jju][2];
+        dulist_i[jju][2] = dsfac * ulist_i[jju] * uz +
+                                  sfac * dulist_i[jju][2];
+        jju++;
       }
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -1229,89 +1183,89 @@ void SNA::compute_duarray(double x, double y, double z,
 
 double SNA::memory_usage()
 {
+  int jdimpq = twojmax + 2;
   int jdim = twojmax + 1;
   double bytes;
-  bytes = jdim * jdim * jdim * jdim * jdim * sizeof(double);
-  bytes += 2 * jdim * jdim * jdim * sizeof(complex<double>);
-  bytes += 2 * jdim * jdim * jdim * sizeof(double);
-  bytes += jdim * jdim * jdim * 3 * sizeof(complex<double>);
-  bytes += jdim * jdim * jdim * 3 * sizeof(double);
-  bytes += ncoeff * sizeof(double);
-  bytes += jdim * jdim * jdim * jdim * jdim * sizeof(complex<double>);
+  bytes = ncoeff * sizeof(double);                       // coeff
+
+  bytes += jdimpq*jdimpq * sizeof(double);               // pqarray
+  bytes += idxcg_max * sizeof(double);                   // cglist
+  bytes += jdim * jdim * jdim * sizeof(int);                // idxcg_block
+
+  bytes += idxu_max * sizeof(double) * 2;                // ulist
+  bytes += idxu_max * sizeof(double) * 2;                // ulisttot
+  bytes += idxu_max * 3 * sizeof(double) * 2;            // dulist
+  bytes += jdim * sizeof(int);                              // idxu_block
+
+  bytes += idxz_max * 9 * sizeof(int);                      // idxz
+  bytes += idxz_max * sizeof(double) * 2;                // zlist
+  bytes += jdim * jdim * jdim * sizeof(int);                // idxz_block
+
+  bytes += idxu_max * sizeof(double) * 2;                // ylist
+  bytes += idxb_max * 3 * sizeof(int);                      // idxb
+
+  bytes += jdim * jdim * jdim * sizeof(int);                // idxb_block
+
   return bytes;
 }
-
 /* ---------------------------------------------------------------------- */
 
 void SNA::create_twojmax_arrays()
 {
-  int jdim = twojmax + 1;
-
-  memory->create(cgarray, jdim, jdim, jdim, jdim, jdim,
-                 "sna:cgarray");
-  memory->create(rootpqarray, jdim+1, jdim+1,
+  int jdimpq = twojmax + 2;
+  memory->create(rootpqarray, jdimpq, jdimpq,
                  "sna:rootpqarray");
-  memory->create(barray, jdim, jdim, jdim,
-                 "sna:barray");
-  memory->create(dbarray, jdim, jdim, jdim, 3,
-                 "sna:dbarray");
-
-  memory->create(duarray_r, jdim, jdim, jdim, 3,
-                 "sna:duarray");
-  memory->create(duarray_i, jdim, jdim, jdim, 3,
-                 "sna:duarray");
-
-  memory->create(uarray_r, jdim, jdim, jdim,
-                 "sna:uarray");
-  memory->create(uarray_i, jdim, jdim, jdim,
-                 "sna:uarray");
+  memory->create(cglist, idxcg_max, "sna:cglist");
+  memory->create(ulist_r, idxu_max, "sna:ulist");
+  memory->create(ulist_i, idxu_max, "sna:ulist");
+  memory->create(ulisttot_r, idxu_max, "sna:ulisttot");
+  memory->create(ulisttot_i, idxu_max, "sna:ulisttot");
+  memory->create(dulist_r, idxu_max, 3, "sna:dulist");
+  memory->create(dulist_i, idxu_max, 3, "sna:dulist");
+  memory->create(zlist_r, idxz_max, "sna:zlist");
+  memory->create(zlist_i, idxz_max, "sna:zlist");
+  memory->create(blist, idxb_max, "sna:blist");
+  memory->create(dblist, idxb_max, 3, "sna:dblist");
+  memory->create(ylist_r, idxu_max, "sna:ylist");
+  memory->create(ylist_i, idxu_max, "sna:ylist");
 
   if (bzero_flag)
-    memory->create(bzero, jdim,"sna:bzero");
+    memory->create(bzero, twojmax+1,"sna:bzero");
   else
     bzero = NULL;
 
-
-  memory->create(uarraytot_r, jdim, jdim, jdim,
-                 "sna:uarraytot");
-  memory->create(zarray_r, jdim, jdim, jdim, jdim, jdim,
-                 "sna:zarray");
-  memory->create(uarraytot_i, jdim, jdim, jdim,
-                 "sna:uarraytot");
-  memory->create(zarray_i, jdim, jdim, jdim, jdim, jdim,
-                 "sna:zarray");
-  memory->create(yarray_r, jdim, jdim, jdim,
-                 "sna:yarray");
-  memory->create(yarray_i, jdim, jdim, jdim,
-                 "sna:yarray");
-
 }
 
 /* ---------------------------------------------------------------------- */
 
 void SNA::destroy_twojmax_arrays()
 {
-  memory->destroy(cgarray);
   memory->destroy(rootpqarray);
-  memory->destroy(barray);
+  memory->destroy(cglist);
+  memory->destroy(idxcg_block);
 
-  memory->destroy(dbarray);
+  memory->destroy(ulist_r);
+  memory->destroy(ulist_i);
+  memory->destroy(ulisttot_r);
+  memory->destroy(ulisttot_i);
+  memory->destroy(dulist_r);
+  memory->destroy(dulist_i);
+  memory->destroy(idxu_block);
 
-  memory->destroy(duarray_r);
-  memory->destroy(duarray_i);
+  memory->destroy(zlist_r);
+  memory->destroy(zlist_i);
+  memory->destroy(blist);
+  memory->destroy(dblist);
+  memory->destroy(idxz_block);
 
-  memory->destroy(uarray_r);
-  memory->destroy(uarray_i);
+  memory->destroy(ylist_r);
+  memory->destroy(ylist_i);
+
+  memory->destroy(idxb_block);
 
   if (bzero_flag)
     memory->destroy(bzero);
 
-  memory->destroy(uarraytot_r);
-  memory->destroy(zarray_r);
-  memory->destroy(uarraytot_i);
-  memory->destroy(zarray_i);
-  memory->destroy(yarray_r);
-  memory->destroy(yarray_i);
 }
 
 /* ----------------------------------------------------------------------
@@ -1527,28 +1481,33 @@ void SNA::init_clebsch_gordan()
   int m, aa2, bb2, cc2;
   int ifac;
 
-  for (int j1 = 0; j1 <= twojmax; j1++)
-    for (int j2 = 0; j2 <= twojmax; j2++)
-      for (int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2)
-        for (int m1 = 0; m1 <= j1; m1 += 1) {
+  int idxcg_count = 0;
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
+        for (int m1 = 0; m1 <= j1; m1++) {
           aa2 = 2 * m1 - j1;
 
-          for (int m2 = 0; m2 <= j2; m2 += 1) {
+          for (int m2 = 0; m2 <= j2; m2++) {
 
             // -c <= cc <= c
 
             bb2 = 2 * m2 - j2;
             m = (aa2 + bb2 + j) / 2;
 
-            if(m < 0 || m > j) continue;
+            if(m < 0 || m > j) {
+              cglist[idxcg_count] = 0.0;
+              idxcg_count++;
+              continue;
+            }
 
             sum = 0.0;
 
             for (int z = MAX(0, MAX(-(j - j2 + aa2)
-                                   / 2, -(j - j1 - bb2) / 2));
-                z <= MIN((j1 + j2 - j) / 2,
-                         MIN((j1 - aa2) / 2, (j2 + bb2) / 2));
-                z++) {
+                                    / 2, -(j - j1 - bb2) / 2));
+                 z <= MIN((j1 + j2 - j) / 2,
+                          MIN((j1 - aa2) / 2, (j2 + bb2) / 2));
+                 z++) {
               ifac = z % 2 ? -1 : 1;
               sum += ifac /
                 (factorial(z) *
@@ -1558,20 +1517,22 @@ void SNA::init_clebsch_gordan()
                  factorial((j - j2 + aa2) / 2 + z) *
                  factorial((j - j1 - bb2) / 2 + z));
             }
-
+            
             cc2 = 2 * m - j;
             dcg = deltacg(j1, j2, j);
             sfaccg = sqrt(factorial((j1 + aa2) / 2) *
-                        factorial((j1 - aa2) / 2) *
-                        factorial((j2 + bb2) / 2) *
-                        factorial((j2 - bb2) / 2) *
-                        factorial((j  + cc2) / 2) *
-                        factorial((j  - cc2) / 2) *
-                        (j + 1));
-
-            cgarray[j1][j2][j][m1][m2] = sum * dcg * sfaccg;
+                          factorial((j1 - aa2) / 2) *
+                          factorial((j2 + bb2) / 2) *
+                          factorial((j2 - bb2) / 2) *
+                          factorial((j  + cc2) / 2) *
+                          factorial((j  - cc2) / 2) *
+                          (j + 1));
+            
+            cglist[idxcg_count] = sum * dcg * sfaccg;
+            idxcg_count++;
           }
         }
+      }
 }
 
 /* ----------------------------------------------------------------------
@@ -1586,74 +1547,6 @@ void SNA::init_rootpqarray()
       rootpqarray[p][q] = sqrt(static_cast<double>(p)/q);
 }
 
-/* ----------------------------------------------------------------------
-   a = j/2
-------------------------------------------------------------------------- */
-
-void SNA::jtostr(char* str, int j)
-{
-  if(j % 2 == 0)
-    sprintf(str, "%d", j / 2);
-  else
-    sprintf(str, "%d/2", j);
-}
-
-/* ----------------------------------------------------------------------
-   aa = m - j/2
-------------------------------------------------------------------------- */
-
-void SNA::mtostr(char* str, int j, int m)
-{
-  if(j % 2 == 0)
-    sprintf(str, "%d", m - j / 2);
-  else
-    sprintf(str, "%d/2", 2 * m - j);
-}
-
-/* ----------------------------------------------------------------------
-   list values of Clebsch-Gordan coefficients
-   using notation of VMK Table 8.11
-------------------------------------------------------------------------- */
-
-void SNA::print_clebsch_gordan(FILE* file)
-{
-  char stra[20], strb[20], strc[20], straa[20], strbb[20], strcc[20];
-  int m, aa2, bb2;
-
-  fprintf(file, "a, aa, b, bb, c, cc, c(a,aa,b,bb,c,cc) \n");
-
-  for (int j1 = 0; j1 <= twojmax; j1++) {
-    jtostr(stra, j1);
-
-    for (int j2 = 0; j2 <= twojmax; j2++) {
-      jtostr(strb, j2);
-
-      for (int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
-        jtostr(strc, j);
-
-        for (int m1 = 0; m1 <= j1; m1 += 1) {
-          mtostr(straa, j1, m1);
-          aa2 = 2 * m1 - j1;
-
-          for (int m2 = 0; m2 <= j2; m2 += 1) {
-            bb2 = 2 * m2 - j2;
-            m = (aa2 + bb2 + j) / 2;
-
-            if(m < 0 || m > j) continue;
-
-            mtostr(strbb, j2, m2);
-            mtostr(strcc, j, m);
-
-            fprintf(file, "%s\t%s\t%s\t%s\t%s\t%s\t%g\n",
-                    stra, straa, strb, strbb, strc, strcc,
-                    cgarray[j1][j2][j][m1][m2]);
-          }
-        }
-      }
-    }
-  }
-}
-
 /* ---------------------------------------------------------------------- */
 
 int SNA::compute_ncoeff()
@@ -1663,25 +1556,10 @@ int SNA::compute_ncoeff()
   ncount = 0;
 
   for (int j1 = 0; j1 <= twojmax; j1++)
-    if(diagonalstyle == 0) {
-      for (int j2 = 0; j2 <= j1; j2++)
-        for (int j = abs(j1 - j2);
-            j <= MIN(twojmax, j1 + j2); j += 2)
-          ncount++;
-    } else if(diagonalstyle == 1) {
-      int j2 = j1;
-
+    for (int j2 = 0; j2 <= j1; j2++)
       for (int j = abs(j1 - j2);
-          j <= MIN(twojmax, j1 + j2); j += 2)
-        ncount++;
-    } else if(diagonalstyle == 2) {
-      ncount++;
-    } else if(diagonalstyle == 3) {
-      for (int j2 = 0; j2 <= j1; j2++)
-        for (int j = abs(j1 - j2);
-            j <= MIN(twojmax, j1 + j2); j += 2)
-          if (j >= j1) ncount++;
-    }
+           j <= MIN(twojmax, j1 + j2); j += 2)
+        if (j >= j1) ncount++;
 
   return ncount;
 }
diff --git a/src/SNAP/sna.h b/src/SNAP/sna.h
index b93b0ac7b0..b54ad3482a 100644
--- a/src/SNAP/sna.h
+++ b/src/SNAP/sna.h
@@ -26,7 +26,6 @@ namespace LAMMPS_NS {
 
 struct SNA_ZINDICES {
   int j1, j2, j, ma1min, ma2max, mb1min, mb2max, na, nb, jju;
-  double betaj;
 };
 
 struct SNA_BINDICES {
@@ -51,19 +50,20 @@ public:
   void compute_ui(int);
   void compute_zi();
   void compute_yi(const double*);
+  void compute_yterm(int, int, int, const double*);
   void compute_bi();
-  void copy_bi2bvec();
 
   // functions for derivatives
 
   void compute_duidrj(double*, double, double);
   void compute_dbidrj();
   void compute_deidrj(double*);
-  void copy_dbi2dbvec();
   double compute_sfac(double, double);
   double compute_dsfac(double, double);
 
   double* bvec, ** dbvec;
+  double* blist;
+  double** dblist;
   double** rij;
   int* inside;
   double* wj;
@@ -73,31 +73,17 @@ public:
   void grow_rij(int);
 
   int twojmax, diagonalstyle;
-  double*** uarraytot_r, *** uarraytot_i;
-  double***** zarray_r, ***** zarray_i;
-  double*** yarray_r, *** yarray_i;
-  double*** uarray_r, *** uarray_i;
 
 private:
   double rmin0, rfac0;
 
-  // use indexlist instead of loops, constructor generates these
+  // data for bispectrum coefficients
 
   SNA_ZINDICES* idxz;
   SNA_BINDICES* idxb;
   int idxcg_max, idxu_max, idxz_max, idxb_max;
 
-  // data for bispectrum coefficients
-
-  double***** cgarray;
   double** rootpqarray;
-  double*** barray;
-
-  // derivatives of data
-
-  double**** duarray_r, **** duarray_i;
-  double**** dbarray;
-
   double* cglist;  
   int*** idxcg_block; 
 
@@ -121,9 +107,6 @@ private:
   void destroy_twojmax_arrays();
   void init_clebsch_gordan();
   void init_rootpqarray();
-  void jtostr(char*, int);
-  void mtostr(char*, int, int);
-  void print_clebsch_gordan(FILE*);
   void zero_uarraytot();
   void addself_uarraytot(double);
   void add_uarraytot(double, double, double);

From d9206127fb3bc2309d9260e06644d1025f7545a1 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Wed, 12 Jun 2019 11:40:21 -0400
Subject: [PATCH 223/760] Add hyphen to roundoff, fix false positives

---
 doc/src/compute_hma.txt                     | 2 +-
 doc/utils/sphinx-config/false_positives.txt | 6 ++++++
 2 files changed, 7 insertions(+), 1 deletion(-)

diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt
index 340881bf68..c203c281ed 100644
--- a/doc/src/compute_hma.txt
+++ b/doc/src/compute_hma.txt
@@ -81,7 +81,7 @@ computes the full expression for \(C_V\) except for the
 \(\left<U_\{HMA\}^2\right>^2\) in the variance term, which can be obtained by
 passing the {u} keyword; you must add this extra contribution to the \(C_V\)
 value reported by this compute.  The variance term can cause significant
-roundoff error when computing \(C_V\).  To address this, the {anharmonic}
+round-off error when computing \(C_V\).  To address this, the {anharmonic}
 keyword can be passed and/or the output format can be specified with more
 digits.
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 7b7c4d11b2..4d3ea22491 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -98,6 +98,7 @@ antisymmetry
 anton
 Antonelli
 api
+Apoorva
 Appl
 Apu
 arccos
@@ -1064,6 +1065,7 @@ Hilger
 histo
 histogrammed
 histogramming
+hma
 hmaktulga
 hoc
 Hochbruck
@@ -1320,6 +1322,7 @@ kmax
 Kmax
 Knizhnik
 knl
+Kofke
 Kohlmeyer
 Kohn
 kokkos
@@ -1701,6 +1704,7 @@ Morteza
 Mosayebi
 Moseler
 Moskalev
+Moustafa
 mov
 mpi
 MPI
@@ -2200,6 +2204,7 @@ PTM
 ptr
 pu
 purdue
+Purohit
 pushstore
 pvar
 pw
@@ -2413,6 +2418,7 @@ Ryckaert
 Rycroft
 Rydbergs
 Rz
+Sabry
 saddlebrown
 Sadigh
 saed

From 56ae35fb1a4e23aff8238c7baccd747667f3a962 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Wed, 12 Jun 2019 13:09:33 -0400
Subject: [PATCH 224/760] Address feedback on PR #1503

---
 src/USER-HMA/compute_hma.cpp  | 47 ++++++++++++++++++-----------------
 src/pair.cpp                  |  2 +-
 src/pair_lj_smooth_linear.cpp |  4 +--
 3 files changed, 27 insertions(+), 26 deletions(-)

diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp
index ad86577ba1..8edff5aa59 100644
--- a/src/USER-HMA/compute_hma.cpp
+++ b/src/USER-HMA/compute_hma.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <cmath>
+#include <cstring>
 #include <mpi.h>
-#include <math.h>
-#include <string.h>
 #include "compute_hma.h"
 #include "atom.h"
 #include "update.h"
@@ -100,25 +100,29 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) :
 
   computeU = computeP = computeCv = -1;
   returnAnharmonic = 0;
-  std::vector<int> extvec;
+  size_vector = 0;
+  memory->create(extlist, 3, "hma:extlist");
   for (int iarg=4; iarg<narg; iarg++) {
-    if (!strcasecmp(arg[iarg], "u")) {
-      computeU = extvec.size();
-      extvec.push_back(1);
+    if (!strcmp(arg[iarg], "u")) {
+      if (computeU>-1) continue;
+      computeU = size_vector;
+      extlist[size_vector] = 1;
     }
-    else if (!strcasecmp(arg[iarg], "p")) {
+    else if (!strcmp(arg[iarg], "p")) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix hma command");
-      computeP = extvec.size();
+      if (computeP>-1) continue;
+      computeP = size_vector;
       deltaPcap = force->numeric(FLERR, arg[iarg+1]);
-      extvec.push_back(0);
+      extlist[size_vector] = 0;
       iarg++;
     }
-    else if (!strcasecmp(arg[iarg], "cv")) {
-      computeCv = extvec.size();
+    else if (!strcmp(arg[iarg], "cv")) {
+      if (computeCv>-1) continue;
+      computeCv = size_vector;
       comm_forward = 3;
-      extvec.push_back(1);
+      extlist[size_vector] = 1;
     }
-    else if (!strcasecmp(arg[iarg], "anharmonic")) {
+    else if (!strcmp(arg[iarg], "anharmonic")) {
       // the first time we're called, we'll grab lattice pressure and energy
       returnAnharmonic = -1;
     }
@@ -127,18 +131,16 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) :
     }
   }
 
-  if (extvec.size() == 0) {
+  if (size_vector == 0) {
     error->all(FLERR,"Illegal fix hma command");
   }
-  size_vector = extvec.size();
-  memory->create(vector, size_vector, "hma::vector");
-  extlist = new int[size_vector];
-  for (int i=0; i<size_vector; i++) {
-    extlist[i] = extvec[i];
+  if (size_vector<3) {
+    memory->grow(extlist, size_vector, "hma:extlist");
   }
+  memory->create(vector, size_vector, "hma:vector");
 
   if (computeU>-1 || computeCv>-1) {
-   peflag = 1;                             
+    peflag = 1;                             
   }
   if (computeP>-1) {
     pressflag = 1;
@@ -156,7 +158,7 @@ ComputeHMA::~ComputeHMA()
 
   delete [] id_fix;
   delete [] id_temp;
-  delete [] extlist;
+  memory->destroy(extlist);
   memory->destroy(vector);
   memory->destroy(deltaR);
 }
@@ -184,11 +186,10 @@ void ComputeHMA::setup()
   if (temperat==NULL) error->all(FLERR,"Could not find compute hma temperature ID");
   finaltemp = * temperat;       
 
-
   // set fix which stores original atom coords
 
   int ifix2 = modify->find_fix(id_fix);
-  if (ifix2 < 0) error->all(FLERR,"Could not find compute hma ID");
+  if (ifix2 < 0) error->all(FLERR,"Could not find hma store fix ID");
   fix = (FixStore *) modify->fix[ifix2];             
 }
 
diff --git a/src/pair.cpp b/src/pair.cpp
index c393e7b12b..15efa62c59 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -307,7 +307,7 @@ void Pair::init_style()
    specific pair style can override this function
 ------------------------------------------------------------------------- */
 
-void Pair::init_list(int which, NeighList *ptr)
+void Pair::init_list(int /*which*/, NeighList *ptr)
 {
   list = ptr;
 }
diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp
index 370caeddf7..d2bb6a1cc4 100644
--- a/src/pair_lj_smooth_linear.cpp
+++ b/src/pair_lj_smooth_linear.cpp
@@ -325,7 +325,7 @@ void PairLJSmoothLinear::read_restart_settings(FILE *fp)
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJSmoothLinear::single(int i, int j, int itype, int jtype,
+double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype,
                                   double rsq,
                                   double factor_coul, double factor_lj,
                                   double &fforce)
@@ -347,7 +347,7 @@ double PairLJSmoothLinear::single(int i, int j, int itype, int jtype,
   return factor_lj*philj;
 }
 
-double PairLJSmoothLinear::single2(int i, int j, int itype, int jtype, double rsq,
+double PairLJSmoothLinear::single2(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
                          double delr[3], double factor_coul, double factor_lj,
                          double &fforce, double d2u[6])
 {

From 7a33d1e328d71e339a709f7eb89da09348db2d73 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 12 Jun 2019 11:36:42 -0600
Subject: [PATCH 225/760] Code cleanup

---
 src/KSPACE/ewald_dipole_spin.cpp | 1 -
 src/KSPACE/pppm_dipole_spin.cpp  | 5 -----
 src/SPIN/fix_nve_spin.cpp        | 8 --------
 3 files changed, 14 deletions(-)

diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp
index dea563eb99..698203c85c 100644
--- a/src/KSPACE/ewald_dipole_spin.cpp
+++ b/src/KSPACE/ewald_dipole_spin.cpp
@@ -53,7 +53,6 @@ EwaldDipoleSpin::EwaldDipoleSpin(LAMMPS *lmp) :
   mub = 9.274e-4;                     		// in A.Ang^2
   mu_0 = 785.15;               			// in eV/Ang/A^2
   mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV.Ang^3
-  //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
   mub2mu0hbinv = mub2mu0 / hbar;        	// in rad.THz
 }
 
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index cee879422c..878d40c82e 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -72,8 +72,6 @@ PPPMDipoleSpin::PPPMDipoleSpin(LAMMPS *lmp) :
   mub = 9.274e-4;                     		// in A.Ang^2
   mu_0 = 785.15;               			// in eV/Ang/A^2
   mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV.Ang^3
-  //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
-  mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
   mub2mu0hbinv = mub2mu0 / hbar;        	// in rad.THz
 }
 
@@ -107,9 +105,6 @@ void PPPMDipoleSpin::init()
   // error check
 
   spinflag = atom->sp?1:0;
-  //qsum_qsq(0); // q[i] is probably not declared ?
-  //if (spinflag && q2)
-  //  error->all(FLERR,"Cannot use charges with Kspace style PPPMDipoleSpin");
   
   triclinic_check();
 
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index 0d72261ad8..595ddb0cc2 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -305,13 +305,6 @@ void FixNVESpin::initial_integrate(int /*vflag*/)
     }
   }
 
-  // update fm_kspace if long-range
-  // remove short-range comp. of fm_kspace
-
-  if (long_spin_flag) {
-
-  }
-
   // update half s for all atoms
 
   if (sector_flag) {                            // sectoring seq. update
@@ -451,7 +444,6 @@ void FixNVESpin::ComputeInteractionsSpin(int i)
 
   double **sp = atom->sp;
   double **fm = atom->fm;
-  //double **fm_long = atom->fm_long;
 
   // force computation for spin i
 

From a973700295d264b09503728f805d451c054470da Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 12 Jun 2019 16:42:28 -0600
Subject: [PATCH 226/760] Completed back-porting of Zombie SNAP improvements,
 particularly noteworthy is reduction in memory footprint, elimination of most
 multidimensional arrays, elimination of diagonal_style, elimination of Z
 array in force calculation.

---
 doc/src/compute_sna_atom.txt       | 39 ++++++---------
 doc/src/pair_snap.txt              |  8 +--
 potentials/Ta06A.snapparam         |  1 -
 potentials/W_2940_2017_2.snapparam |  1 -
 src/SNAP/compute_sna_atom.cpp      | 19 ++-----
 src/SNAP/compute_sna_atom.h        |  2 +-
 src/SNAP/compute_snad_atom.cpp     | 21 +++-----
 src/SNAP/compute_snad_atom.h       |  2 +-
 src/SNAP/compute_snav_atom.cpp     | 21 ++------
 src/SNAP/compute_snav_atom.h       |  2 +-
 src/SNAP/pair_snap.cpp             | 75 +++++++++++++++++-----------
 src/SNAP/pair_snap.h               |  4 +-
 src/SNAP/sna.cpp                   | 80 +++++++++++++++---------------
 src/SNAP/sna.h                     |  9 ++--
 14 files changed, 130 insertions(+), 154 deletions(-)

diff --git a/doc/src/compute_sna_atom.txt b/doc/src/compute_sna_atom.txt
index efbf2e9ea3..10e68f5698 100644
--- a/doc/src/compute_sna_atom.txt
+++ b/doc/src/compute_sna_atom.txt
@@ -24,12 +24,8 @@ twojmax = band limit for bispectrum components (non-negative integer) :l
 R_1, R_2,... = list of cutoff radii, one for each type (distance units) :l
 w_1, w_2,... = list of neighbor weights, one for each type  :l
 zero or more keyword/value pairs may be appended :l
-keyword = {diagonal} or {rmin0} or {switchflag} or {bzeroflag} or {quadraticflag} :l
-  {diagonal} value = {0} or {1} or {2} or {3}
-     {0} = all j1, j2, j <= twojmax, j2 <= j1
-     {1} = subset satisfying j1 == j2
-     {2} = subset satisfying j1 == j2 == j3
-     {3} = subset satisfying j2 <= j1 <= j
+keyword = {rmin0} or {switchflag} or {bzeroflag} or {quadraticflag} :l
+//     {3} = subset satisfying j2 <= j1 <= j
   {rmin0} value = parameter in distance to angle conversion (distance units)
   {switchflag} value = {0} or {1}
      {0} = do not use switching function
@@ -44,7 +40,7 @@ keyword = {diagonal} or {rmin0} or {switchflag} or {bzeroflag} or {quadraticflag
 
 [Examples:]
 
-compute b all sna/atom 1.4 0.99363 6 2.0 2.4 0.75 1.0 diagonal 3 rmin0 0.0
+compute b all sna/atom 1.4 0.99363 6 2.0 2.4 0.75 1.0 rmin0 0.0
 compute db all sna/atom 1.4 0.95 6 2.0 1.0
 compute vb all sna/atom 1.4 0.95 6 2.0 1.0 :pre
 
@@ -151,7 +147,7 @@ The argument {rfac0} and the optional keyword {rmin0} define the
 linear mapping from radial distance to polar angle {theta0} on the
 3-sphere.
 
-The argument {twojmax} and the keyword {diagonal} define which
+The argument {twojmax} defines which
 bispectrum components are generated. See section below on output for a
 detailed explanation of the number of bispectrum components and the
 ordered in which they are listed.
@@ -192,25 +188,20 @@ command that includes all pairs in the neighbor list.
 Compute {sna/atom} calculates a per-atom array, each column
 corresponding to a particular bispectrum component.  The total number
 of columns and the identity of the bispectrum component contained in
-each column depend on the values of {twojmax} and {diagonal}, as
+each column depend of the value of {twojmax}, as
 described by the following piece of python code:
 
 for j1 in range(0,twojmax+1):
-    if(diagonal==2):
-        print j1/2.,j1/2.,j1/2.
-    elif(diagonal==1):
-        for j in range(0,min(twojmax,2*j1)+1,2):
-            print j1/2.,j1/2.,j/2.
-    elif(diagonal==0):
-        for j2 in range(0,j1+1):
-            for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
-                print j1/2.,j2/2.,j/2.
-    elif(diagonal==3):
-        for j2 in range(0,j1+1):
-            for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
-                if (j>=j1): print j1/2.,j2/2.,j/2. :pre
+    for j2 in range(0,j1+1):
+        for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
+            if (j>=j1): print j1/2.,j2/2.,j/2. :pre
 
-Compute {snad/atom} evaluates a per-atom array. The columns are
+NOTE: the {diagonal} keyword allowing other possible choices
+for the number of bispectrum components was removed in 2019, 
+since all potentials use the value of 3, corresponding to the
+above set of bispectrum components.
+
+ompute {snad/atom} evaluates a per-atom array. The columns are
 arranged into {ntypes} blocks, listed in order of atom type {I}.  Each
 block contains three sub-blocks corresponding to the {x}, {y}, and {z}
 components of the atom position.  Each of these sub-blocks contains
@@ -259,7 +250,7 @@ package"_Build_package.html doc page for more info.
 
 [Default:]
 
-The optional keyword defaults are {diagonal} = 0, {rmin0} = 0,
+The optional keyword defaults are {rmin0} = 0,
 {switchflag} = 1, {bzeroflag} = 1, {quadraticflag} = 0,
 
 :line
diff --git a/doc/src/pair_snap.txt b/doc/src/pair_snap.txt
index a796cfdeba..1fba74a188 100644
--- a/doc/src/pair_snap.txt
+++ b/doc/src/pair_snap.txt
@@ -38,7 +38,7 @@ where {B_k^i} is the {k}-th bispectrum component of atom {i},
 and {beta_k^alpha_i} is the corresponding linear coefficient
 that depends on {alpha_i}, the SNAP element of atom {i}. The
 number of bispectrum components used and their definitions
-depend on the values of {twojmax} and {diagonalstyle}
+depend on the value of {twojmax}
 defined in the SNAP parameter file described below.
 The bispectrum calculation is described in more detail
 in "compute sna/atom"_compute_sna_atom.html.
@@ -125,14 +125,13 @@ This line is followed by {ncoeff} coefficients, one per line.
 The SNAP parameter file can contain blank and comment lines (start
 with #) anywhere. Each non-blank non-comment line must contain one
 keyword/value pair. The required keywords are {rcutfac} and
-{twojmax}. Optional keywords are {rfac0}, {rmin0}, {diagonalstyle},
+{twojmax}. Optional keywords are {rfac0}, {rmin0},
 {switchflag}, and {bzeroflag}.
 
 The default values for these keywords are
 
 {rfac0} = 0.99363
 {rmin0} = 0.0
-{diagonalstyle} = 3
 {switchflag} = 0
 {bzeroflag} = 1
 {quadraticflag} = 1 :ul
@@ -144,6 +143,9 @@ If {quadraticflag} is set to 1, then the SNAP energy expression includes the qua
 The SNAP element file should contain {K}({K}+1)/2 additional coefficients
 for each element, the upper-triangular elements of alpha.
 
+NOTE: The previously used {diagonalstyle} keyword was removed in 2019,
+since all known SNAP potentials use the default value of 3.
+
 :line
 
 [Mixing, shift, table, tail correction, restart, rRESPA info]:
diff --git a/potentials/Ta06A.snapparam b/potentials/Ta06A.snapparam
index 283629d658..629d96d708 100644
--- a/potentials/Ta06A.snapparam
+++ b/potentials/Ta06A.snapparam
@@ -10,6 +10,5 @@ twojmax 6
 
 rfac0 0.99363
 rmin0 0
-diagonalstyle 3
 bzeroflag 0
 quadraticflag 0
diff --git a/potentials/W_2940_2017_2.snapparam b/potentials/W_2940_2017_2.snapparam
index 27ab61a266..49f3094d08 100644
--- a/potentials/W_2940_2017_2.snapparam
+++ b/potentials/W_2940_2017_2.snapparam
@@ -8,6 +8,5 @@ twojmax 8
 
 rfac0 0.99363
 rmin0 0
-diagonalstyle 3
 bzeroflag 0
 quadraticflag 0
diff --git a/src/SNAP/compute_sna_atom.cpp b/src/SNAP/compute_sna_atom.cpp
index fea37faca0..cc7a84281e 100644
--- a/src/SNAP/compute_sna_atom.cpp
+++ b/src/SNAP/compute_sna_atom.cpp
@@ -44,7 +44,6 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
 
   // default values
 
-  diagonalstyle = 0;
   rmin0 = 0.0;
   switchflag = 1;
   bzeroflag = 1;
@@ -84,14 +83,7 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
   int iarg = nargmin;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"diagonal") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute sna/atom command");
-      diagonalstyle = atoi(arg[iarg+1]);
-      if (diagonalstyle < 0 || diagonalstyle > 3)
-        error->all(FLERR,"Illegal compute sna/atom command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"rmin0") == 0) {
+    if (strcmp(arg[iarg],"rmin0") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute sna/atom command");
       rmin0 = atof(arg[iarg+1]);
@@ -114,7 +106,7 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
     } else error->all(FLERR,"Illegal compute sna/atom command");
   }
 
-  snaptr = new SNA(lmp,rfac0,twojmax,diagonalstyle,
+  snaptr = new SNA(lmp,rfac0,twojmax,
                    rmin0,switchflag,bzeroflag);
 
   ncoeff = snaptr->ncoeff;
@@ -123,7 +115,6 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
   peratom_flag = 1;
 
   nmax = 0;
-  njmax = 0;
   sna = NULL;
 }
 
@@ -277,9 +268,9 @@ void ComputeSNAAtom::compute_peratom()
 
 double ComputeSNAAtom::memory_usage()
 {
-  double bytes = nmax*size_peratom_cols * sizeof(double);
-  bytes += 3*njmax*sizeof(double);
-  bytes += njmax*sizeof(int);
+  double bytes = nmax*size_peratom_cols * sizeof(double); // sna
+  bytes += snaptr->memory_usage();                        // SNA object
+
   return bytes;
 }
 
diff --git a/src/SNAP/compute_sna_atom.h b/src/SNAP/compute_sna_atom.h
index 56ffccfa7e..105a62a37a 100644
--- a/src/SNAP/compute_sna_atom.h
+++ b/src/SNAP/compute_sna_atom.h
@@ -34,7 +34,7 @@ class ComputeSNAAtom : public Compute {
   double memory_usage();
 
  private:
-  int nmax, njmax, diagonalstyle;
+  int nmax;
   int ncoeff;
   double **cutsq;
   class NeighList *list;
diff --git a/src/SNAP/compute_snad_atom.cpp b/src/SNAP/compute_snad_atom.cpp
index 156380eccc..37587a0aae 100644
--- a/src/SNAP/compute_snad_atom.cpp
+++ b/src/SNAP/compute_snad_atom.cpp
@@ -44,7 +44,6 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
 
   // default values
 
-  diagonalstyle = 0;
   rmin0 = 0.0;
   switchflag = 1;
   bzeroflag = 1;
@@ -82,14 +81,7 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
   int iarg = nargmin;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"diagonal") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snad/atom command");
-      diagonalstyle = atof(arg[iarg+1]);
-      if (diagonalstyle < 0 || diagonalstyle > 3)
-        error->all(FLERR,"Illegal compute snad/atom command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"rmin0") == 0) {
+    if (strcmp(arg[iarg],"rmin0") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute snad/atom command");
       rmin0 = atof(arg[iarg+1]);
@@ -112,7 +104,7 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
     } else error->all(FLERR,"Illegal compute snad/atom command");
   }
 
-  snaptr = new SNA(lmp,rfac0,twojmax,diagonalstyle,
+  snaptr = new SNA(lmp,rfac0,twojmax,
                    rmin0,switchflag,bzeroflag);
 
   ncoeff = snaptr->ncoeff;
@@ -125,7 +117,6 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
   peratom_flag = 1;
 
   nmax = 0;
-  njmax = 0;
   snad = NULL;
 }
 
@@ -378,9 +369,9 @@ void ComputeSNADAtom::unpack_reverse_comm(int n, int *list, double *buf)
 
 double ComputeSNADAtom::memory_usage()
 {
-  double bytes = nmax*size_peratom_cols * sizeof(double);
-  bytes += 3*njmax*sizeof(double);
-  bytes += njmax*sizeof(int);
-  bytes += 3*nperdim*atom->ntypes;
+
+  double bytes = nmax*size_peratom_cols * sizeof(double); // snad
+  bytes += snaptr->memory_usage();                        // SNA object
+
   return bytes;
 }
diff --git a/src/SNAP/compute_snad_atom.h b/src/SNAP/compute_snad_atom.h
index 1fcf540d7c..ac353d8553 100644
--- a/src/SNAP/compute_snad_atom.h
+++ b/src/SNAP/compute_snad_atom.h
@@ -36,7 +36,7 @@ class ComputeSNADAtom : public Compute {
   double memory_usage();
 
  private:
-  int nmax, njmax, diagonalstyle;
+  int nmax;
   int ncoeff, nperdim, yoffset, zoffset;
   double **cutsq;
   class NeighList *list;
diff --git a/src/SNAP/compute_snav_atom.cpp b/src/SNAP/compute_snav_atom.cpp
index 6caff0820c..1f702496ed 100644
--- a/src/SNAP/compute_snav_atom.cpp
+++ b/src/SNAP/compute_snav_atom.cpp
@@ -44,7 +44,6 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
 
   // default values
 
-  diagonalstyle = 0;
   rmin0 = 0.0;
   switchflag = 1;
   bzeroflag = 1;
@@ -78,14 +77,7 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
   int iarg = nargmin;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"diagonal") == 0) {
-      if (iarg+2 > narg)
-        error->all(FLERR,"Illegal compute snav/atom command");
-      diagonalstyle = atof(arg[iarg+1]);
-      if (diagonalstyle < 0 || diagonalstyle > 3)
-        error->all(FLERR,"Illegal compute snav/atom command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"rmin0") == 0) {
+    if (strcmp(arg[iarg],"rmin0") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute snav/atom command");
       rmin0 = atof(arg[iarg+1]);
@@ -108,7 +100,7 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
     } else error->all(FLERR,"Illegal compute snav/atom command");
   }
 
-  snaptr = new SNA(lmp,rfac0,twojmax,diagonalstyle,
+  snaptr = new SNA(lmp,rfac0,twojmax,
                    rmin0,switchflag,bzeroflag);
 
   ncoeff = snaptr->ncoeff;
@@ -119,7 +111,6 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
   peratom_flag = 1;
 
   nmax = 0;
-  njmax = 0;
   snav = NULL;
 
 }
@@ -389,10 +380,8 @@ void ComputeSNAVAtom::unpack_reverse_comm(int n, int *list, double *buf)
 
 double ComputeSNAVAtom::memory_usage()
 {
-  double bytes = nmax*size_peratom_cols * sizeof(double);
-  bytes += 3*njmax*sizeof(double);
-  bytes += njmax*sizeof(int);
-  bytes += 6*nperdim*atom->ntypes;
-  if (quadraticflag) bytes += 6*nperdim*atom->ntypes;
+  double bytes = nmax*size_peratom_cols * sizeof(double); // snav
+  bytes += snaptr->memory_usage();                        // SNA object
+
   return bytes;
 }
diff --git a/src/SNAP/compute_snav_atom.h b/src/SNAP/compute_snav_atom.h
index 6bcce346e0..9df17cc667 100644
--- a/src/SNAP/compute_snav_atom.h
+++ b/src/SNAP/compute_snav_atom.h
@@ -36,7 +36,7 @@ class ComputeSNAVAtom : public Compute {
   double memory_usage();
 
  private:
-  int nmax, njmax, diagonalstyle;
+  int nmax;
   int ncoeff, nperdim;
   double **cutsq;
   class NeighList *list;
diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 6a65f872fd..6eb05f85a4 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -34,10 +34,6 @@ using namespace LAMMPS_NS;
 #define MAXLINE 1024
 #define MAXWORD 3
 
-// Outstanding issues with quadratic term
-// 1. there seems to a problem with compute_optimized energy calc
-// it does not match compute_regular, even when quadratic coeffs = 0
-
 /* ---------------------------------------------------------------------- */
 
 PairSNAP::PairSNAP(LAMMPS *lmp) : Pair(lmp)
@@ -53,8 +49,6 @@ PairSNAP::PairSNAP(LAMMPS *lmp) : Pair(lmp)
   wjelem = NULL;
   coeffelem = NULL;
 
-  nmax = 0;
-
   beta_max = 0;
   beta = NULL;
   bispectrum = NULL;
@@ -74,6 +68,7 @@ PairSNAP::~PairSNAP()
     memory->destroy(wjelem);
     memory->destroy(coeffelem);
   }
+
   memory->destroy(beta);
   memory->destroy(bispectrum);
 
@@ -115,7 +110,8 @@ void PairSNAP::compute(int eflag, int vflag)
 
   // compute dE_i/dB_i = beta_i for all i in list
 
-  compute_bispectrum();
+  if (quadraticflag || eflag) 
+    compute_bispectrum();
   compute_beta();
 
   numneigh = list->numneigh;
@@ -209,15 +205,25 @@ void PairSNAP::compute(int eflag, int vflag)
       evdwl = coeffi[0];
 
       // E = beta.B + 0.5*B^t.alpha.B
-      // coeff[k] = beta[k-1] or
-      // coeff[k] = alpha_ii or
-      // coeff[k] = alpha_ij = alpha_ji, j != i
 
       // linear contributions
 
-      for (int k = 0; k < ncoeff; k++)
-        evdwl += beta[ii][k]*bispectrum[ii][k];
+      for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+        evdwl += coeffi[icoeff+1]*bispectrum[ii][icoeff];
 
+      // quadratic contributions
+
+      if (quadraticflag) {
+        int k = ncoeff+1;
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+          double bveci = bispectrum[ii][icoeff];
+          evdwl += 0.5*coeffi[k++]*bveci*bveci;
+          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+            double bvecj = bispectrum[ii][jcoeff];
+            evdwl += coeffi[k++]*bveci*bvecj;
+          }
+        }
+      }
       ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
     }
 
@@ -241,8 +247,23 @@ void PairSNAP::compute_beta()
     const int ielem = map[itype];
     double* coeffi = coeffelem[ielem];
 
-    for (int k = 1; k <= ncoeff; k++)
-      beta[ii][k-1] = coeffi[k];
+    for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+      beta[ii][icoeff] = coeffi[icoeff+1];
+
+    if (quadraticflag) {
+      int k = ncoeff+1;
+      for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+        double bveci = bispectrum[ii][icoeff];
+        beta[ii][icoeff] += coeffi[k]*bveci;
+        k++;
+        for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+          double bvecj = bispectrum[ii][jcoeff];
+          beta[ii][icoeff] += coeffi[k]*bvecj;
+          beta[ii][jcoeff] += coeffi[k]*bveci;
+          k++;
+        }
+      }
+    }
   }
 }
 
@@ -308,8 +329,8 @@ void PairSNAP::compute_bispectrum()
     snaptr->compute_zi();
     snaptr->compute_bi();
 
-    for (int k = 0; k < ncoeff; k++)
-      bispectrum[ii][k] = snaptr->blist[k];
+    for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+      bispectrum[ii][icoeff] = snaptr->blist[icoeff];
   }
 }
 
@@ -354,8 +375,6 @@ void PairSNAP::coeff(int narg, char **arg)
     memory->destroy(wjelem);
     memory->destroy(coeffelem);
   }
-  memory->destroy(beta);
-  memory->destroy(bispectrum);
 
   char* type1 = arg[0];
   char* type2 = arg[1];
@@ -425,9 +444,7 @@ void PairSNAP::coeff(int narg, char **arg)
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 
   snaptr = new SNA(lmp,rfac0,twojmax,
-                   diagonalstyle,
                    rmin0,switchflag,bzeroflag);
-  snaptr->grow_rij(nmax);
 
   if (ncoeff != snaptr->ncoeff) {
     if (comm->me == 0)
@@ -617,7 +634,6 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
 
   rfac0 = 0.99363;
   rmin0 = 0.0;
-  diagonalstyle = 3;
   switchflag = 1;
   bzeroflag = 1;
   quadraticflag = 0;
@@ -678,8 +694,6 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
       rfac0 = atof(keyval);
     else if (strcmp(keywd,"rmin0") == 0)
       rmin0 = atof(keyval);
-    else if (strcmp(keywd,"diagonalstyle") == 0)
-      diagonalstyle = atoi(keyval);
     else if (strcmp(keywd,"switchflag") == 0)
       switchflag = atoi(keyval);
     else if (strcmp(keywd,"bzeroflag") == 0)
@@ -702,13 +716,16 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
 double PairSNAP::memory_usage()
 {
   double bytes = Pair::memory_usage();
+
   int n = atom->ntypes+1;
-  bytes += n*n*sizeof(int);
-  bytes += n*n*sizeof(double);
-  bytes += 3*nmax*sizeof(double);
-  bytes += nmax*sizeof(int);
-  bytes += (2*ncoeffall)*sizeof(double);
-  bytes += (ncoeff*3)*sizeof(double);
+  bytes += n*n*sizeof(int);      // setflag
+  bytes += n*n*sizeof(double);   // cutsq
+  bytes += n*sizeof(int);        // map
+  bytes += beta_max*ncoeff*sizeof(double); // bispectrum
+  bytes += beta_max*ncoeff*sizeof(double); // beta
+
+  bytes += snaptr->memory_usage(); // SNA object
+
   return bytes;
 }
 
diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h
index b5871c1527..c64eaa5d4e 100644
--- a/src/SNAP/pair_snap.h
+++ b/src/SNAP/pair_snap.h
@@ -40,9 +40,7 @@ public:
 
 protected:
   int ncoeffq, ncoeffall;
-  double **bvec, ***dbvec;
   class SNA* snaptr;
-  int nmax;
   virtual void allocate();
   void read_files(char *, char *);
   inline int equal(double* x,double* y);
@@ -60,7 +58,7 @@ protected:
   double** beta;                // betas for all atoms in list
   double** bispectrum;          // bispectrum components for all atoms in list
   int *map;                     // mapping from atom types to elements
-  int twojmax, diagonalstyle, switchflag, bzeroflag;
+  int twojmax, switchflag, bzeroflag;
   double rfac0, rmin0, wj1, wj2;
   int rcutfacflag, twojmaxflag; // flags for required parameters
   int beta_max;                 // length of beta
diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index 131ac48fdb..75601b8e17 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -113,7 +113,7 @@ using namespace MathConst;
 ------------------------------------------------------------------------- */
 
 SNA::SNA(LAMMPS* lmp, double rfac0_in,
-         int twojmax_in, int diagonalstyle_in,
+         int twojmax_in,
          double rmin0_in, int switch_flag_in, int bzero_flag_in) : Pointers(lmp)
 {
   wself = 1.0;
@@ -124,21 +124,16 @@ SNA::SNA(LAMMPS* lmp, double rfac0_in,
   bzero_flag = bzero_flag_in;
 
   twojmax = twojmax_in;
-  diagonalstyle = diagonalstyle_in;
 
   ncoeff = compute_ncoeff();
 
-  bvec = NULL;
-  dbvec = NULL;
-  memory->create(bvec, ncoeff, "pair:bvec");
-  memory->create(dbvec, ncoeff, 3, "pair:dbvec");
   rij = NULL;
   inside = NULL;
   wj = NULL;
   rcutij = NULL;
   nmax = 0;
   idxz = NULL;
-  idxb= NULL;
+  idxb = NULL;
 
   build_indexlist();
   create_twojmax_arrays();
@@ -159,8 +154,6 @@ SNA::~SNA()
   memory->destroy(inside);
   memory->destroy(wj);
   memory->destroy(rcutij);
-  memory->destroy(bvec);
-  memory->destroy(dbvec);
   delete[] idxz;
   delete[] idxb;
   destroy_twojmax_arrays();
@@ -168,8 +161,6 @@ SNA::~SNA()
 
 void SNA::build_indexlist()
 {
-  if(diagonalstyle != 3)
-    error->all(FLERR, "diagonal_style must be 3\n");
 
   // index list for cglist
 
@@ -180,7 +171,7 @@ void SNA::build_indexlist()
   int idxcg_count = 0;
   for(int j1 = 0; j1 <= twojmax; j1++)
     for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
+      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
         idxcg_block[j1][j2][j] = idxcg_count; 
         for (int m1 = 0; m1 <= j1; m1++)
           for (int m2 = 0; m2 <= j2; m2++)
@@ -209,7 +200,7 @@ void SNA::build_indexlist()
   int idxb_count = 0;  
   for(int j1 = 0; j1 <= twojmax; j1++)
     for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2)
+      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2)
         if (j >= j1) idxb_count++;
   
   idxb_max = idxb_count;
@@ -218,7 +209,7 @@ void SNA::build_indexlist()
   idxb_count = 0;
   for(int j1 = 0; j1 <= twojmax; j1++)
     for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2)
+      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2)
         if (j >= j1) {
           idxb[idxb_count].j1 = j1;
           idxb[idxb_count].j2 = j2;
@@ -233,7 +224,7 @@ void SNA::build_indexlist()
   idxb_count = 0;
   for(int j1 = 0; j1 <= twojmax; j1++)
     for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
+      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
         if (j >= j1) {
           idxb_block[j1][j2][j] = idxb_count; 
           idxb_count++;
@@ -246,7 +237,7 @@ void SNA::build_indexlist()
 
   for(int j1 = 0; j1 <= twojmax; j1++)
     for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2)
+      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2)
         for (int mb = 0; 2*mb <= j; mb++)
           for (int ma = 0; ma <= j; ma++)
             idxz_count++;
@@ -260,7 +251,7 @@ void SNA::build_indexlist()
   idxz_count = 0;
   for(int j1 = 0; j1 <= twojmax; j1++)
     for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
+      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
         idxz_block[j1][j2][j] = idxz_count; 
 
         // find right beta[jjb] entry
@@ -288,6 +279,7 @@ void SNA::build_indexlist()
           }
       }
 }
+
 /* ---------------------------------------------------------------------- */
 
 void SNA::init()
@@ -312,6 +304,7 @@ void SNA::grow_rij(int newnmax)
   memory->create(wj, nmax, "pair:wj");
   memory->create(rcutij, nmax, "pair:rcutij");
 }
+
 /* ----------------------------------------------------------------------
    compute Ui by summing over neighbors j
 ------------------------------------------------------------------------- */
@@ -401,12 +394,6 @@ void SNA::compute_zi()
       icgb += j2;
     } // end loop over ib
 
-//     // apply symmetry factor
- 
-//     const double jfac = 1.0/(j+1);
-//     zlist_r[jjz] *= jfac;
-//     zlist_i[jjz] *= jfac;
-    
   } // end loop over jjz
 }
 
@@ -631,6 +618,11 @@ void SNA::compute_bi()
     } // end if jeven
 
     blist[jjb] = 2.0*sumzu;
+
+    // apply bzero shift
+
+    if (bzero_flag)
+      blist[jjb] -= bzero[j];
   }
 }
 
@@ -1186,25 +1178,38 @@ double SNA::memory_usage()
   int jdimpq = twojmax + 2;
   int jdim = twojmax + 1;
   double bytes;
-  bytes = ncoeff * sizeof(double);                       // coeff
+
+  bytes = 0;
 
   bytes += jdimpq*jdimpq * sizeof(double);               // pqarray
   bytes += idxcg_max * sizeof(double);                   // cglist
-  bytes += jdim * jdim * jdim * sizeof(int);                // idxcg_block
 
   bytes += idxu_max * sizeof(double) * 2;                // ulist
   bytes += idxu_max * sizeof(double) * 2;                // ulisttot
   bytes += idxu_max * 3 * sizeof(double) * 2;            // dulist
-  bytes += jdim * sizeof(int);                              // idxu_block
 
-  bytes += idxz_max * 9 * sizeof(int);                      // idxz
   bytes += idxz_max * sizeof(double) * 2;                // zlist
-  bytes += jdim * jdim * jdim * sizeof(int);                // idxz_block
-
+  bytes += idxb_max * sizeof(double);                    // blist
+  bytes += idxb_max * 3 * sizeof(double);                // dblist
   bytes += idxu_max * sizeof(double) * 2;                // ylist
-  bytes += idxb_max * 3 * sizeof(int);                      // idxb
 
-  bytes += jdim * jdim * jdim * sizeof(int);                // idxb_block
+  bytes += jdim * jdim * jdim * sizeof(int);             // idxcg_block
+  bytes += jdim * sizeof(int);                           // idxu_block
+  bytes += jdim * jdim * jdim * sizeof(int);             // idxz_block
+  bytes += jdim * jdim * jdim * sizeof(int);             // idxb_block
+
+  bytes += idxz_max * sizeof(SNA_ZINDICES);              // idxz
+  bytes += idxb_max * sizeof(SNA_BINDICES);              // idxb
+
+  bytes += jdim * sizeof(double);                        // bzero
+
+  bytes += nmax * 3 * sizeof(double);                    // rij
+  bytes += nmax * sizeof(int);                           // inside
+  bytes += nmax * sizeof(double);                        // wj
+  bytes += nmax * sizeof(double);                        // rcutij
+
+  printf("SNAP Z list Memory Usage %d\n",idxz_max * sizeof(double) * 2);
+  printf("SNAP CG list Memory Usage %d\n",idxcg_max * sizeof(double));
 
   return bytes;
 }
@@ -1242,25 +1247,22 @@ void SNA::destroy_twojmax_arrays()
 {
   memory->destroy(rootpqarray);
   memory->destroy(cglist);
-  memory->destroy(idxcg_block);
-
   memory->destroy(ulist_r);
   memory->destroy(ulist_i);
   memory->destroy(ulisttot_r);
   memory->destroy(ulisttot_i);
   memory->destroy(dulist_r);
   memory->destroy(dulist_i);
-  memory->destroy(idxu_block);
-
   memory->destroy(zlist_r);
   memory->destroy(zlist_i);
   memory->destroy(blist);
   memory->destroy(dblist);
-  memory->destroy(idxz_block);
-
   memory->destroy(ylist_r);
   memory->destroy(ylist_i);
 
+  memory->destroy(idxcg_block);
+  memory->destroy(idxu_block);
+  memory->destroy(idxz_block);
   memory->destroy(idxb_block);
 
   if (bzero_flag)
@@ -1484,7 +1486,7 @@ void SNA::init_clebsch_gordan()
   int idxcg_count = 0;
   for(int j1 = 0; j1 <= twojmax; j1++)
     for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
+      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
         for (int m1 = 0; m1 <= j1; m1++) {
           aa2 = 2 * m1 - j1;
 
@@ -1557,7 +1559,7 @@ int SNA::compute_ncoeff()
 
   for (int j1 = 0; j1 <= twojmax; j1++)
     for (int j2 = 0; j2 <= j1; j2++)
-      for (int j = abs(j1 - j2);
+      for (int j = j1 - j2;
            j <= MIN(twojmax, j1 + j2); j += 2)
         if (j >= j1) ncount++;
 
diff --git a/src/SNAP/sna.h b/src/SNAP/sna.h
index b54ad3482a..1e08ef123c 100644
--- a/src/SNAP/sna.h
+++ b/src/SNAP/sna.h
@@ -18,9 +18,7 @@
 #ifndef LMP_SNA_H
 #define LMP_SNA_H
 
-#include <complex>
 #include "pointers.h"
-#include <ctime>
 
 namespace LAMMPS_NS {
 
@@ -35,7 +33,7 @@ struct SNA_BINDICES {
 class SNA : protected Pointers {
 
 public:
-  SNA(LAMMPS*, double, int, int, double, int, int);
+  SNA(LAMMPS*, double, int, double, int, int);
 
   SNA(LAMMPS* lmp) : Pointers(lmp) {};
   ~SNA();
@@ -61,7 +59,6 @@ public:
   double compute_sfac(double, double);
   double compute_dsfac(double, double);
 
-  double* bvec, ** dbvec;
   double* blist;
   double** dblist;
   double** rij;
@@ -72,7 +69,7 @@ public:
 
   void grow_rij(int);
 
-  int twojmax, diagonalstyle;
+  int twojmax;
 
 private:
   double rmin0, rfac0;
@@ -126,7 +123,7 @@ private:
   double wself;
 
   int bzero_flag; // 1 if bzero subtracted from barray
-  double *bzero;  // array of B values for isolated atoms
+  double* bzero;  // array of B values for isolated atoms
 };
 
 }

From 3f523ea906a417232a7be1e8d64778fef41041d0 Mon Sep 17 00:00:00 2001
From: athomps <athomps@sandia.gov>
Date: Wed, 12 Jun 2019 17:02:59 -0600
Subject: [PATCH 227/760] Not part of this pull request

---
 examples/snap/W.nnsnap | 16 ----------------
 1 file changed, 16 deletions(-)
 delete mode 100644 examples/snap/W.nnsnap

diff --git a/examples/snap/W.nnsnap b/examples/snap/W.nnsnap
deleted file mode 100644
index 6ca97a701a..0000000000
--- a/examples/snap/W.nnsnap
+++ /dev/null
@@ -1,16 +0,0 @@
-# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
-#
-# Definition of SNAP+ZBL potential.
-variable zblcutinner equal 4
-variable zblcutouter equal 4.8
-variable zblz equal 74
-
-# Specify hybrid with SNAP and ZBL
-
-pair_style hybrid/overlay &
-zbl ${zblcutinner} ${zblcutouter} &
-nn/snap
-pair_coeff 1 1 zbl ${zblz} ${zblz}
-pair_coeff * * nn/snap W_2940_2017_2.snapcoeff W_2940_2017_2.snapparam W
-
-#Nomenclature on the snap files are Element_DakotaID_Year_Month

From f8e257d21967470b0e4c6e47bd3830a3192e871a Mon Sep 17 00:00:00 2001
From: athomps <athomps@sandia.gov>
Date: Wed, 12 Jun 2019 17:04:05 -0600
Subject: [PATCH 228/760] Not part of this pull request

---
 src/SNAP/pair_nn_snap.cpp | 1824 -------------------------------------
 1 file changed, 1824 deletions(-)
 delete mode 100644 src/SNAP/pair_nn_snap.cpp

diff --git a/src/SNAP/pair_nn_snap.cpp b/src/SNAP/pair_nn_snap.cpp
deleted file mode 100644
index e90f6d6b1b..0000000000
--- a/src/SNAP/pair_nn_snap.cpp
+++ /dev/null
@@ -1,1824 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
-#include "pair_nn_snap.h"
-#include "atom.h"
-#include "atom_vec.h"
-#include "force.h"
-#include "comm.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "sna.h"
-#include "openmp_snap.h"
-#include "domain.h"
-#include "memory.h"
-#include "error.h"
-
-#include <cmath>
-
-using namespace LAMMPS_NS;
-
-#define MAXLINE 1024
-#define MAXWORD 3
-
-// Outstanding issues with quadratic term
-// 1. there seems to a problem with compute_optimized energy calc
-// it does not match compute_regular, even when quadratic coeffs = 0
-
-/* ---------------------------------------------------------------------- */
-
-PairNNSNAP::PairNNSNAP(LAMMPS *lmp) : Pair(lmp)
-{
-  single_enable = 0;
-  restartinfo = 0;
-  one_coeff = 1;
-  manybody_flag = 1;
-
-  nelements = 0;
-  elements = NULL;
-  radelem = NULL;
-  wjelem = NULL;
-  coeffelem = NULL;
-
-  nmax = 0;
-  nthreads = 1;
-
-  schedule_user = 0;
-  schedule_time_guided = -1;
-  schedule_time_dynamic = -1;
-  ncalls_neigh =-1;
-
-  ilistmask_max = 0;
-  ilistmask = NULL;
-  ghostinum = 0;
-  ghostilist_max = 0;
-  ghostilist = NULL;
-  ghostnumneigh_max = 0;
-  ghostnumneigh = NULL;
-  ghostneighs = NULL;
-  ghostfirstneigh = NULL;
-  ghostneighs_total = 0;
-  ghostneighs_max = 0;
-
-  i_max = 0;
-  i_neighmax = 0;
-  i_numpairs = 0;
-  i_rij = NULL;
-  i_inside = NULL;
-  i_wj = NULL;
-  i_rcutij = NULL;
-  i_ninside = NULL;
-  i_pairs = NULL;
-  i_uarraytot_r = NULL;
-  i_uarraytot_i = NULL;
-  i_zarray_r = NULL;
-  i_zarray_i = NULL;
-
-  use_shared_arrays = 0;
-
-#ifdef TIMING_INFO
-  timers[0] = 0;
-  timers[1] = 0;
-  timers[2] = 0;
-  timers[3] = 0;
-#endif
-
-  // Need to set this because restart not handled by PairHybrid
-
-  sna = NULL;
-
-  beta_max = 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairNNSNAP::~PairNNSNAP()
-{
-  if (copymode) return;
-
-  if (nelements) {
-    for (int i = 0; i < nelements; i++)
-      delete[] elements[i];
-    delete[] elements;
-    memory->destroy(radelem);
-    memory->destroy(wjelem);
-    memory->destroy(coeffelem);
-    memory->destroy(beta);
-  }
-
-  // Need to set this because restart not handled by PairHybrid
-
-  if (sna) {
-
-#ifdef TIMING_INFO
-    double time[5];
-    double timeave[5];
-    double timeave_mpi[5];
-    double timemax_mpi[5];
-
-    for (int i = 0; i < 5; i++) {
-      time[i] = 0;
-      timeave[i] = 0;
-      for (int tid = 0; tid<nthreads; tid++) {
-        if (sna[tid]->timers[i]>time[i])
-          time[i] = sna[tid]->timers[i];
-        timeave[i] += sna[tid]->timers[i];
-      }
-      timeave[i] /= nthreads;
-    }
-    MPI_Reduce(timeave, timeave_mpi, 5, MPI_DOUBLE, MPI_SUM, 0, world);
-    MPI_Reduce(time, timemax_mpi, 5, MPI_DOUBLE, MPI_MAX, 0, world);
-#endif
-
-    for (int tid = 0; tid<nthreads; tid++)
-      delete sna[tid];
-    delete [] sna;
-
-  }
-
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-    memory->destroy(map);
-  }
-
-}
-
-void PairNNSNAP::compute(int eflag, int vflag)
-{
-//   if (use_optimized)
-//     compute_optimized(eflag, vflag);
-//   else
-
-// hard-code compute_regular()
- 
-    compute_regular(eflag, vflag);
-}
-
-/* ----------------------------------------------------------------------
-   This version is a straightforward implementation
-   ---------------------------------------------------------------------- */
-
-void PairNNSNAP::compute_regular(int eflag, int vflag)
-{
-  int i,j,jnum,ninside;
-  double delx,dely,delz,evdwl,rsq;
-  double fij[3];
-  int *jlist,*numneigh,**firstneigh;
-  evdwl = 0.0;
-
-  ev_init(eflag,vflag);
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  int newton_pair = force->newton_pair;
-  class SNA* snaptr = sna[0];
-
-  if (beta_max < list->inum) {
-    memory->grow(beta,list->inum,ncoeff,"PairNNSNAP:beta");
-    beta_max = list->inum;
-  }
-
-  // compute dE_i/dB_i = beta_i for all i in list
-
-  compute_beta();
-
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  for (int ii = 0; ii < list->inum; ii++) {
-    i = list->ilist[ii];
-
-    const double xtmp = x[i][0];
-    const double ytmp = x[i][1];
-    const double ztmp = x[i][2];
-    const int itype = type[i];
-    const int ielem = map[itype];
-    const double radi = radelem[ielem];
-
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    // insure rij, inside, wj, and rcutij are of size jnum
-
-    snaptr->grow_rij(jnum);
-
-    // rij[][3] = displacements between atom I and those neighbors
-    // inside = indices of neighbors of I within cutoff
-    // wj = weights for neighbors of I within cutoff
-    // rcutij = cutoffs for neighbors of I within cutoff
-    // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
-
-    ninside = 0;
-    for (int jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-      delx = x[j][0] - xtmp;
-      dely = x[j][1] - ytmp;
-      delz = x[j][2] - ztmp;
-      rsq = delx*delx + dely*dely + delz*delz;
-      int jtype = type[j];
-      int jelem = map[jtype];
-
-      if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
-        snaptr->rij[ninside][0] = delx;
-        snaptr->rij[ninside][1] = dely;
-        snaptr->rij[ninside][2] = delz;
-        snaptr->inside[ninside] = j;
-        snaptr->wj[ninside] = wjelem[jelem];
-        snaptr->rcutij[ninside] = (radi + radelem[jelem])*rcutfac;
-        ninside++;
-      }
-    }
-
-    // compute Ui, Zi, and Bi for atom I
-
-    snaptr->compute_ui(ninside);
-    snaptr->compute_zi();
-    if (quadraticflag) {
-      snaptr->compute_bi();
-      snaptr->copy_bi2bvec();
-    }
-
-    // for neighbors of I within cutoff:
-    // compute Fij = dEi/dRj = -dEi/dRi 
-    // add to Fi, subtract from Fj
-
-    // compute beta_i*Z_i = Y_i
-
-    snaptr->compute_yi(beta[ii]);
-
-    for (int jj = 0; jj < ninside; jj++) {
-      int j = snaptr->inside[jj];
-      snaptr->compute_duidrj(snaptr->rij[jj],
-                             snaptr->wj[jj],snaptr->rcutij[jj]);
-
-//       // quadratic contributions
-
-//       if (quadraticflag) {
-//         int k = ncoeff+1;
-//         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-//           double bveci = snaptr->bvec[icoeff];
-//           double fack = coeffi[k]*bveci;
-//           double* dbveci = snaptr->dbvec[icoeff];
-//           fij[0] += fack*dbveci[0];
-//           fij[1] += fack*dbveci[1];
-//           fij[2] += fack*dbveci[2];
-//           k++;
-//           for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-//             double facki = coeffi[k]*bveci;
-//             double fackj = coeffi[k]*snaptr->bvec[jcoeff];
-//             double* dbvecj = snaptr->dbvec[jcoeff];
-
-//             fij[0] += facki*dbvecj[0]+fackj*dbveci[0];
-//             fij[1] += facki*dbvecj[1]+fackj*dbveci[1];
-//             fij[2] += facki*dbvecj[2]+fackj*dbveci[2];
-//             k++;
-//           }
-//         }
-//       }
-
-      snaptr->compute_deidrj(fij);
-
-      f[i][0] += fij[0];
-      f[i][1] += fij[1];
-      f[i][2] += fij[2];
-      f[j][0] -= fij[0];
-      f[j][1] -= fij[1];
-      f[j][2] -= fij[2];
-
-      // tally per-atom virial contribution
-
-      if (vflag)
-        ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0,
-                     fij[0],fij[1],fij[2],
-                     -snaptr->rij[jj][0],-snaptr->rij[jj][1],
-                     -snaptr->rij[jj][2]);
-    }
-
-    // tally energy contribution
-
-    if (eflag) {
-
-      // evdwl = energy of atom I, sum over coeffs_k * Bi_k
-
-      double* coeffi = coeffelem[ielem];
-      evdwl = coeffi[0];
-      if (!quadraticflag) {
-        snaptr->compute_bi();
-        snaptr->copy_bi2bvec();
-      }
-
-      // E = beta.B + 0.5*B^t.alpha.B
-      // coeff[k] = beta[k-1] or
-      // coeff[k] = alpha_ii or
-      // coeff[k] = alpha_ij = alpha_ji, j != i
-
-      // linear contributions
-
-      for (int k = 1; k <= ncoeff; k++)
-        evdwl += coeffi[k]*snaptr->bvec[k-1];
-
-      // quadratic contributions
-
-      if (quadraticflag) {
-        int k = ncoeff+1;
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          double bveci = snaptr->bvec[icoeff];
-          evdwl += 0.5*coeffi[k++]*bveci*bveci;
-          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-            evdwl += coeffi[k++]*bveci*snaptr->bvec[jcoeff];
-          }
-        }
-      }
-      ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
-    }
-
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-
-/* ----------------------------------------------------------------------
-   This version is optimized for threading, micro-load balancing
-   ---------------------------------------------------------------------- */
-
-void PairNNSNAP::compute_optimized(int eflag, int vflag)
-{
-  // if reneighboring took place do load_balance if requested
-  if (do_load_balance > 0 &&
-      (neighbor->ncalls != ncalls_neigh)) {
-    ghostinum = 0;
-    // reset local ghost neighbor lists
-    ncalls_neigh = neighbor->ncalls;
-    if (ilistmask_max < list->inum) {
-      memory->grow(ilistmask,list->inum,"PairSnap::ilistmask");
-      ilistmask_max = list->inum;
-    }
-    for (int i = 0; i < list->inum; i++)
-      ilistmask[i] = 1;
-
-    //multiple passes for loadbalancing
-    for (int i = 0; i < do_load_balance; i++)
-      load_balance();
-  }
-
-  int numpairs = 0;
-  for (int ii = 0; ii < list->inum; ii++) {
-    if ((do_load_balance <= 0) || ilistmask[ii]) {
-      int i = list->ilist[ii];
-      int jnum = list->numneigh[i];
-      numpairs += jnum;
-    }
-  }
-
-  if (do_load_balance)
-    for (int ii = 0; ii < ghostinum; ii++) {
-      int i = ghostilist[ii];
-      int jnum = ghostnumneigh[i];
-      numpairs += jnum;
-    }
-
-  // optimized schedule setting
-
-  int time_dynamic = 0;
-  int time_guided = 0;
-
-  if (schedule_user == 0) schedule_user = 4;
-
-  switch (schedule_user) {
-  case 1:
-    omp_set_schedule(omp_sched_static,1);
-    break;
-  case 2:
-    omp_set_schedule(omp_sched_dynamic,1);
-    break;
-  case 3:
-    omp_set_schedule(omp_sched_guided,2);
-    break;
-  case 4:
-    omp_set_schedule(omp_sched_auto,0);
-    break;
-  case 5:
-    if (numpairs < 8*nthreads) omp_set_schedule(omp_sched_dynamic,1);
-    else if (schedule_time_guided < 0.0) {
-      omp_set_schedule(omp_sched_guided,2);
-      if (!eflag && !vflag) time_guided = 1;
-    } else if (schedule_time_dynamic<0.0) {
-      omp_set_schedule(omp_sched_dynamic,1);
-      if (!eflag && !vflag) time_dynamic = 1;
-    } else if (schedule_time_guided<schedule_time_dynamic)
-      omp_set_schedule(omp_sched_guided,2);
-    else
-      omp_set_schedule(omp_sched_dynamic,1);
-    break;
-  }
-
-  if (use_shared_arrays)
-    build_per_atom_arrays();
-
-#if defined(_OPENMP)
-#pragma omp parallel shared(eflag,vflag,time_dynamic,time_guided) firstprivate(numpairs) default(none)
-#endif
-  {
-    // begin of pragma omp parallel
-
-    int tid = omp_get_thread_num();
-    int** pairs_tid_unique = NULL;
-
-    int** pairs;
-    if (use_shared_arrays) pairs = i_pairs;
-    else {
-      memory->create(pairs_tid_unique,numpairs,4,"numpairs");
-      pairs = pairs_tid_unique;
-    }
-
-    if (!use_shared_arrays) {
-      numpairs = 0;
-      for (int ii = 0; ii < list->inum; ii++) {
-        if ((do_load_balance <= 0) || ilistmask[ii]) {
-          int i = list->ilist[ii];
-          int jnum = list->numneigh[i];
-          for (int jj = 0; jj<jnum; jj++) {
-            pairs[numpairs][0] = i;
-            pairs[numpairs][1] = jj;
-            pairs[numpairs][2] = -1;
-            numpairs++;
-          }
-        }
-      }
-
-      for (int ii = 0; ii < ghostinum; ii++) {
-        int i = ghostilist[ii];
-        int jnum = ghostnumneigh[i];
-        for (int jj = 0; jj<jnum; jj++) {
-          pairs[numpairs][0] = i;
-          pairs[numpairs][1] = jj;
-          pairs[numpairs][2] = -1;
-          numpairs++;
-        }
-      }
-    }
-
-    int ielem;
-    int jj,k,jnum,jtype,ninside;
-    double delx,dely,delz,evdwl,rsq;
-    double fij[3];
-    int *jlist,*numneigh,**firstneigh;
-    evdwl = 0.0;
-
-#if defined(_OPENMP)
-#pragma omp master
-#endif
-    {
-      ev_init(eflag,vflag);
-    }
-
-#if defined(_OPENMP)
-#pragma omp barrier
-    { ; }
-#endif
-
-    double **x = atom->x;
-    double **f = atom->f;
-    int *type = atom->type;
-    int nlocal = atom->nlocal;
-    int newton_pair = force->newton_pair;
-
-    numneigh = list->numneigh;
-    firstneigh = list->firstneigh;
-
-#ifdef TIMING_INFO
-    // only update micro timers after setup
-    static int count=0;
-    if (count<2) {
-      sna[tid]->timers[0] = 0;
-      sna[tid]->timers[1] = 0;
-      sna[tid]->timers[2] = 0;
-      sna[tid]->timers[3] = 0;
-      sna[tid]->timers[4] = 0;
-    }
-    count++;
-#endif
-
-    // did thread start working on interactions of new atom
-    int iold = -1;
-
-    double starttime, endtime;
-    if (time_dynamic || time_guided)
-      starttime = MPI_Wtime();
-
-#if defined(_OPENMP)
-#pragma omp for schedule(runtime)
-#endif
-    for (int iijj = 0; iijj < numpairs; iijj++) {
-      int i = 0;
-      if (use_shared_arrays) {
-        i = i_pairs[iijj][0];
-        if (iold != i) {
-          set_sna_to_shared(tid,i_pairs[iijj][3]);
-          ielem = map[type[i]];
-        }
-        iold = i;
-      } else {
-        i = pairs[iijj][0];
-        if (iold != i) {
-          iold = i;
-          const double xtmp = x[i][0];
-          const double ytmp = x[i][1];
-          const double ztmp = x[i][2];
-          const int itype = type[i];
-          ielem = map[itype];
-          const double radi = radelem[ielem];
-
-          if (i < nlocal) {
-            jlist = firstneigh[i];
-            jnum = numneigh[i];
-          } else {
-            jlist = ghostneighs+ghostfirstneigh[i];
-            jnum = ghostnumneigh[i];
-          }
-
-          // insure rij, inside, wj, and rcutij are of size jnum
-
-          sna[tid]->grow_rij(jnum);
-
-          // rij[][3] = displacements between atom I and those neighbors
-          // inside = indices of neighbors of I within cutoff
-          // wj = weights of neighbors of I within cutoff
-          // rcutij = cutoffs of neighbors of I within cutoff
-          // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
-
-          ninside = 0;
-          for (jj = 0; jj < jnum; jj++) {
-            int j = jlist[jj];
-            j &= NEIGHMASK;
-            delx = x[j][0] - xtmp; //unitialised
-            dely = x[j][1] - ytmp;
-            delz = x[j][2] - ztmp;
-            rsq = delx*delx + dely*dely + delz*delz;
-            jtype = type[j];
-            int jelem = map[jtype];
-
-            if (rsq < cutsq[itype][jtype]&&rsq>1e-20) { //unitialised
-              sna[tid]->rij[ninside][0] = delx;
-              sna[tid]->rij[ninside][1] = dely;
-              sna[tid]->rij[ninside][2] = delz;
-              sna[tid]->inside[ninside] = j;
-              sna[tid]->wj[ninside] = wjelem[jelem];
-              sna[tid]->rcutij[ninside] = (radi + radelem[jelem])*rcutfac;
-              ninside++;
-
-              // update index list with inside index
-              pairs[iijj + (jj - pairs[iijj][1])][2] =
-                ninside-1; //unitialised
-            }
-          }
-
-          // compute Ui and Zi for atom I
-
-          sna[tid]->compute_ui(ninside); //unitialised
-          sna[tid]->compute_zi();
-        }
-      }
-      if (quadraticflag) {
-        sna[tid]->compute_bi();
-        sna[tid]->copy_bi2bvec();
-      }
-
-      // for neighbors of I within cutoff:
-      // compute dUi/drj and dBi/drj
-      // Fij = dEi/dRj = -dEi/dRi => add to Fi, subtract from Fj
-
-      // entry into loop if inside index is set
-
-      double* coeffi = coeffelem[ielem];
-
-      if (pairs[iijj][2] >= 0) {
-        jj = pairs[iijj][2];
-        int j = sna[tid]->inside[jj];
-        sna[tid]->compute_duidrj(sna[tid]->rij[jj],
-                                 sna[tid]->wj[jj],sna[tid]->rcutij[jj]);
-
-        sna[tid]->compute_dbidrj();
-        sna[tid]->copy_dbi2dbvec();
-
-        fij[0] = 0.0;
-        fij[1] = 0.0;
-        fij[2] = 0.0;
-
-        // linear contributions
-
-        for (k = 1; k <= ncoeff; k++) {
-          double bgb = coeffi[k];
-          fij[0] += bgb*sna[tid]->dbvec[k-1][0];
-          fij[1] += bgb*sna[tid]->dbvec[k-1][1];
-          fij[2] += bgb*sna[tid]->dbvec[k-1][2];
-        }
-
-      // quadratic contributions
-
-      if (quadraticflag) {
-        int k = ncoeff+1;
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          double bveci = sna[tid]->bvec[icoeff];
-          double fack = coeffi[k]*bveci;
-          double* dbveci = sna[tid]->dbvec[icoeff];
-          fij[0] += fack*sna[tid]->dbvec[icoeff][0];
-          fij[1] += fack*sna[tid]->dbvec[icoeff][1];
-          fij[2] += fack*sna[tid]->dbvec[icoeff][2];
-          k++;
-          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-            double facki = coeffi[k]*bveci;
-            double fackj = coeffi[k]*sna[tid]->bvec[jcoeff];
-            double* dbvecj = sna[tid]->dbvec[jcoeff];
-            fij[0] += facki*dbvecj[0]+fackj*dbveci[0];
-            fij[1] += facki*dbvecj[1]+fackj*dbveci[1];
-            fij[2] += facki*dbvecj[2]+fackj*dbveci[2];
-            k++;
-          }
-        }
-      }
-
-#if defined(_OPENMP)
-#pragma omp critical
-#endif
-        {
-          f[i][0] += fij[0];
-          f[i][1] += fij[1];
-          f[i][2] += fij[2];
-          f[j][0] -= fij[0];
-          f[j][1] -= fij[1];
-          f[j][2] -= fij[2];
-
-          // tally per-atom virial contribution
-
-          if (vflag)
-            ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0,
-                         fij[0],fij[1],fij[2],
-                         -sna[tid]->rij[jj][0],-sna[tid]->rij[jj][1],
-                         -sna[tid]->rij[jj][2]);
-        }
-      }
-
-      // evdwl = energy of atom I, sum over coeffs_k * Bi_k
-      // only call this for first pair of each atom i
-      // if atom has no pairs, eatom=0, which is wrong
-
-      if (eflag&&pairs[iijj][1] == 0) {
-        evdwl = coeffi[0];
-
-        if (!quadraticflag) {
-          sna[tid]->compute_bi();
-          sna[tid]->copy_bi2bvec();
-        }
-
-        // E = beta.B + 0.5*B^t.alpha.B
-        // coeff[k] = beta[k-1] or
-        // coeff[k] = alpha_ii or
-        // coeff[k] = alpha_ij = alpha_ji, j != i
-
-        // linear contributions
-
-        for (int k = 1; k <= ncoeff; k++)
-          evdwl += coeffi[k]*sna[tid]->bvec[k-1];
-
-        // quadratic contributions
-
-        if (quadraticflag) {
-          int k = ncoeff+1;
-          for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-            double bveci = sna[tid]->bvec[icoeff];
-            evdwl += 0.5*coeffi[k++]*bveci*bveci;
-            for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-              evdwl += coeffi[k++]*bveci*sna[tid]->bvec[jcoeff];
-            }
-          }
-        }
-
-#if defined(_OPENMP)
-#pragma omp critical
-#endif
-        ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
-      }
-
-    }
-    if (time_dynamic || time_guided)
-      endtime = MPI_Wtime();
-    if (time_dynamic) schedule_time_dynamic = endtime - starttime;
-    if (time_guided) schedule_time_guided = endtime - starttime;
-    if (!use_shared_arrays) memory->destroy(pairs);
-
-  }// end of pragma omp parallel
-
-  if (vflag_fdotr) virial_fdotr_compute();
-
-}
-
-inline int PairNNSNAP::equal(double* x,double* y)
-{
-  double dist2 =
-    (x[0]-y[0])*(x[0]-y[0]) +
-    (x[1]-y[1])*(x[1]-y[1]) +
-    (x[2]-y[2])*(x[2]-y[2]);
-  if (dist2 < 1e-20) return 1;
-  return 0;
-}
-
-inline double PairNNSNAP::dist2(double* x,double* y)
-{
-  return
-    (x[0]-y[0])*(x[0]-y[0]) +
-    (x[1]-y[1])*(x[1]-y[1]) +
-    (x[2]-y[2])*(x[2]-y[2]);
-}
-
-// return extra communication cutoff
-// extra_cutoff = max(subdomain_length)
-
-double PairNNSNAP::extra_cutoff()
-{
-  double sublo[3],subhi[3];
-
-  if (domain->triclinic == 0) {
-    for (int dim = 0 ; dim < 3 ; dim++) {
-      sublo[dim] = domain->sublo[dim];
-      subhi[dim] = domain->subhi[dim];
-    }
-  } else {
-    domain->lamda2x(domain->sublo_lamda,sublo);
-    domain->lamda2x(domain->subhi_lamda,subhi);
-  }
-
-  double sub_size[3];
-  for (int dim = 0; dim < 3; dim++)
-    sub_size[dim] = subhi[dim] - sublo[dim];
-
-  double max_sub_size = 0;
-  for (int dim = 0; dim < 3; dim++)
-    max_sub_size = MAX(max_sub_size,sub_size[dim]);
-
-  // note: for triclinic, probably need something different
-  // see Comm::setup()
-
-  return max_sub_size;
-}
-
-// micro load_balancer: each MPI process will
-// check with each of its 26 neighbors,
-// whether an imbalance exists in the number
-// of atoms to calculate forces for.
-// If it does it will set ilistmask of one of
-// its local atoms to zero, and send its Tag
-// to the neighbor process. The neighboring process
-// will check its ghost list for the
-// ghost atom with the same Tag which is closest
-// to its domain center, and build a
-// neighborlist for this ghost atom. For this to work,
-// the communication cutoff has to be
-// as large as the neighbor cutoff +
-// maximum subdomain length.
-
-// Note that at most one atom is exchanged per processor pair.
-
-// Also note that the local atom assignment
-// doesn't change. This load balancer will cause
-// some ghost atoms to have full neighborlists
-// which are unique to PairNNSNAP.
-// They are not part of the generally accessible neighborlist.
-// At the same time corresponding local atoms on
-// other MPI processes will not be
-// included in the force computation since
-// their ilistmask is 0. This does not effect
-// any other classes which might
-// access the same general neighborlist.
-// Reverse communication (newton on) of forces is required.
-
-// Currently the load balancer does two passes,
-// since its exchanging atoms upstream and downstream.
-
-void PairNNSNAP::load_balance()
-{
-  double sublo[3],subhi[3];
-  if (domain->triclinic == 0) {
-    double* sublotmp = domain->sublo;
-    double* subhitmp = domain->subhi;
-    for (int dim = 0 ; dim<3 ; dim++) {
-      sublo[dim]=sublotmp[dim];
-      subhi[dim]=subhitmp[dim];
-    }
-  } else {
-    double* sublotmp = domain->sublo_lamda;
-    double* subhitmp = domain->subhi_lamda;
-    domain->lamda2x(sublotmp,sublo);
-    domain->lamda2x(subhitmp,subhi);
-  }
-
-  //if (list->inum==0) list->grow(atom->nmax);
-
-  int nlocal = ghostinum;
-  for (int i=0; i < list->inum; i++)
-    if (ilistmask[i]) nlocal++;
-  int ***grid2proc = comm->grid2proc;
-  int* procgrid = comm->procgrid;
-
-  int nlocal_up,nlocal_down;
-  MPI_Request request;
-
-  double sub_mid[3];
-  for (int dim=0; dim<3; dim++)
-    sub_mid[dim] = (subhi[dim] + sublo[dim])/2;
-
-  if (comm->cutghostuser <
-      neighbor->cutneighmax+extra_cutoff())
-    error->all(FLERR,"Communication cutoff too small for SNAP micro load balancing");
-
-  int nrecv = ghostinum;
-  int totalsend = 0;
-  int nsend = 0;
-  int depth = 1;
-
-  for (int dx = -depth; dx < depth+1; dx++)
-    for (int dy = -depth; dy < depth+1; dy++)
-      for (int dz = -depth; dz < depth+1; dz++) {
-
-        if (dx == dy && dy == dz && dz == 0) continue;
-
-        int sendloc[3] = {comm->myloc[0],
-                          comm->myloc[1], comm->myloc[2]
-                         };
-        sendloc[0] += dx;
-        sendloc[1] += dy;
-        sendloc[2] += dz;
-        for (int dim = 0; dim < 3; dim++)
-          if (sendloc[dim] >= procgrid[dim])
-            sendloc[dim] = sendloc[dim] - procgrid[dim];
-        for (int dim = 0; dim < 3; dim++)
-          if (sendloc[dim] < 0)
-            sendloc[dim] = procgrid[dim] + sendloc[dim];
-        int recvloc[3] = {comm->myloc[0],
-                          comm->myloc[1], comm->myloc[2]
-                         };
-        recvloc[0] -= dx;
-        recvloc[1] -= dy;
-        recvloc[2] -= dz;
-        for (int dim = 0; dim < 3; dim++)
-          if (recvloc[dim] < 0)
-            recvloc[dim] = procgrid[dim] + recvloc[dim];
-        for (int dim = 0; dim < 3; dim++)
-          if (recvloc[dim] >= procgrid[dim])
-            recvloc[dim] = recvloc[dim] - procgrid[dim];
-
-        int sendproc = grid2proc[sendloc[0]][sendloc[1]][sendloc[2]];
-        int recvproc = grid2proc[recvloc[0]][recvloc[1]][recvloc[2]];
-
-        // two stage process, first upstream movement, then downstream
-
-        MPI_Sendrecv(&nlocal,1,MPI_INT,sendproc,0,
-                     &nlocal_up,1,MPI_INT,recvproc,0,world,MPI_STATUS_IGNORE);
-        MPI_Sendrecv(&nlocal,1,MPI_INT,recvproc,0,
-                     &nlocal_down,1,MPI_INT,sendproc,0,world,MPI_STATUS_IGNORE);
-        nsend = 0;
-
-        // send upstream
-
-        if (nlocal > nlocal_up+1) {
-
-          int i = totalsend++;
-          while(i < list->inum && ilistmask[i] == 0)
-            i = totalsend++;
-
-          if (i < list->inum)
-            MPI_Isend(&atom->tag[i],1,MPI_INT,recvproc,0,world,&request);
-          else {
-            int j = -1;
-            MPI_Isend(&j,1,MPI_INT,recvproc,0,world,&request);
-          }
-
-          if (i < list->inum) {
-            for (int j = 0; j < list->inum; j++)
-              if (list->ilist[j] == i)
-                ilistmask[j] = 0;
-            nsend = 1;
-          }
-        }
-
-        // recv downstream
-
-        if (nlocal < nlocal_down-1) {
-          nlocal++;
-          int get_tag = -1;
-          MPI_Recv(&get_tag,1,MPI_INT,sendproc,0,world,MPI_STATUS_IGNORE);
-
-          // if get_tag -1 the other process didnt have local atoms to send
-
-          if (get_tag >= 0) {
-            if (ghostinum >= ghostilist_max) {
-              memory->grow(ghostilist,ghostinum+10,
-                           "PairSnap::ghostilist");
-              ghostilist_max = ghostinum+10;
-            }
-            if (atom->nlocal + atom->nghost >= ghostnumneigh_max) {
-              ghostnumneigh_max = atom->nlocal+atom->nghost+100;
-              memory->grow(ghostnumneigh,ghostnumneigh_max,
-                           "PairSnap::ghostnumneigh");
-              memory->grow(ghostfirstneigh,ghostnumneigh_max,
-                           "PairSnap::ghostfirstneigh");
-            }
-
-            // find closest ghost image of the transfered particle
-
-            double mindist = 1e200;
-            int closestghost = -1;
-            for (int j = 0; j < atom->nlocal + atom->nghost; j++)
-              if (atom->tag[j] == get_tag)
-                if (dist2(sub_mid, atom->x[j]) < mindist) {
-                  closestghost = j;
-                  mindist = dist2(sub_mid, atom->x[j]);
-                }
-
-            // build neighborlist for this particular
-            // ghost atom, and add it to list->ilist
-
-            if (ghostneighs_max - ghostneighs_total <
-                neighbor->oneatom) {
-              memory->grow(ghostneighs,
-                           ghostneighs_total + neighbor->oneatom,
-                           "PairSnap::ghostneighs");
-              ghostneighs_max = ghostneighs_total + neighbor->oneatom;
-            }
-
-            int j = closestghost;
-
-            ghostilist[ghostinum] = j;
-            ghostnumneigh[j] = 0;
-            ghostfirstneigh[j] = ghostneighs_total;
-
-            ghostinum++;
-            int* jlist = ghostneighs + ghostfirstneigh[j];
-
-            // find all neighbors by looping
-            // over all local and ghost atoms
-
-            for (int k = 0; k < atom->nlocal + atom->nghost; k++)
-              if (dist2(atom->x[j],atom->x[k]) <
-                  neighbor->cutneighmax*neighbor->cutneighmax) {
-                jlist[ghostnumneigh[j]] = k;
-                ghostnumneigh[j]++;
-                ghostneighs_total++;
-              }
-          }
-
-          if (get_tag >= 0) nrecv++;
-        }
-
-        // decrease nlocal later, so that it is the
-        // initial number both for receiving and sending
-
-        if (nsend) nlocal--;
-
-        // second pass through the grid
-
-        MPI_Sendrecv(&nlocal,1,MPI_INT,sendproc,0,
-                     &nlocal_up,1,MPI_INT,recvproc,0,world,MPI_STATUS_IGNORE);
-        MPI_Sendrecv(&nlocal,1,MPI_INT,recvproc,0,
-                     &nlocal_down,1,MPI_INT,sendproc,0,world,MPI_STATUS_IGNORE);
-
-        // send downstream
-
-        nsend=0;
-        if (nlocal > nlocal_down+1) {
-          int i = totalsend++;
-          while(i < list->inum && ilistmask[i]==0) i = totalsend++;
-
-          if (i < list->inum)
-            MPI_Isend(&atom->tag[i],1,MPI_INT,sendproc,0,world,&request);
-          else {
-            int j =- 1;
-            MPI_Isend(&j,1,MPI_INT,sendproc,0,world,&request);
-          }
-
-          if (i < list->inum) {
-            for (int j=0; j<list->inum; j++)
-              if (list->ilist[j] == i) ilistmask[j] = 0;
-            nsend = 1;
-          }
-        }
-
-        // receive upstream
-
-        if (nlocal < nlocal_up-1) {
-          nlocal++;
-          int get_tag = -1;
-
-          MPI_Recv(&get_tag,1,MPI_INT,recvproc,0,world,MPI_STATUS_IGNORE);
-
-          if (get_tag >= 0) {
-            if (ghostinum >= ghostilist_max) {
-              memory->grow(ghostilist,ghostinum+10,
-                           "PairSnap::ghostilist");
-              ghostilist_max = ghostinum+10;
-            }
-            if (atom->nlocal + atom->nghost >= ghostnumneigh_max) {
-              ghostnumneigh_max = atom->nlocal + atom->nghost + 100;
-              memory->grow(ghostnumneigh,ghostnumneigh_max,
-                           "PairSnap::ghostnumneigh");
-              memory->grow(ghostfirstneigh,ghostnumneigh_max,
-                           "PairSnap::ghostfirstneigh");
-            }
-
-            // find closest ghost image of the transfered particle
-
-            double mindist = 1e200;
-            int closestghost = -1;
-            for (int j = 0; j < atom->nlocal + atom->nghost; j++)
-              if (atom->tag[j] == get_tag)
-                if (dist2(sub_mid,atom->x[j])<mindist) {
-                  closestghost = j;
-                  mindist = dist2(sub_mid,atom->x[j]);
-                }
-
-            // build neighborlist for this particular ghost atom
-
-            if (ghostneighs_max-ghostneighs_total < neighbor->oneatom) {
-              memory->grow(ghostneighs,ghostneighs_total + neighbor->oneatom,
-                           "PairSnap::ghostneighs");
-              ghostneighs_max = ghostneighs_total + neighbor->oneatom;
-            }
-
-            int j = closestghost;
-
-            ghostilist[ghostinum] = j;
-            ghostnumneigh[j] = 0;
-            ghostfirstneigh[j] = ghostneighs_total;
-
-            ghostinum++;
-            int* jlist = ghostneighs + ghostfirstneigh[j];
-
-            for (int k = 0; k < atom->nlocal + atom->nghost; k++)
-              if (dist2(atom->x[j],atom->x[k]) <
-                  neighbor->cutneighmax*neighbor->cutneighmax) {
-                jlist[ghostnumneigh[j]] = k;
-                ghostnumneigh[j]++;
-                ghostneighs_total++;
-              }
-          }
-
-          if (get_tag >= 0) nrecv++;
-        }
-        if (nsend) nlocal--;
-      }
-}
-
-void PairNNSNAP::set_sna_to_shared(int snaid,int i)
-{
-  sna[snaid]->rij = i_rij[i];
-  sna[snaid]->inside = i_inside[i];
-  sna[snaid]->wj = i_wj[i];
-  sna[snaid]->rcutij = i_rcutij[i];
-  sna[snaid]->zarray_r = i_zarray_r[i];
-  sna[snaid]->zarray_i = i_zarray_i[i];
-  sna[snaid]->uarraytot_r = i_uarraytot_r[i];
-  sna[snaid]->uarraytot_i = i_uarraytot_i[i];
-}
-
-void PairNNSNAP::build_per_atom_arrays()
-{
-
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME,&starttime);
-#endif
-
-  int count = 0;
-  int neighmax = 0;
-  for (int ii = 0; ii < list->inum; ii++)
-    if ((do_load_balance <= 0) || ilistmask[ii]) {
-      neighmax=MAX(neighmax,list->numneigh[list->ilist[ii]]);
-      ++count;
-    }
-  for (int ii = 0; ii < ghostinum; ii++) {
-    neighmax=MAX(neighmax,ghostnumneigh[ghostilist[ii]]);
-    ++count;
-  }
-
-  if (i_max < count || i_neighmax < neighmax) {
-    int i_maxt = MAX(count,i_max);
-    i_neighmax = MAX(neighmax,i_neighmax);
-    memory->destroy(i_rij);
-    memory->destroy(i_inside);
-    memory->destroy(i_wj);
-    memory->destroy(i_rcutij);
-    memory->destroy(i_ninside);
-    memory->destroy(i_pairs);
-    memory->create(i_rij,i_maxt,i_neighmax,3,"PairNNSNAP::i_rij");
-    memory->create(i_inside,i_maxt,i_neighmax,"PairNNSNAP::i_inside");
-    memory->create(i_wj,i_maxt,i_neighmax,"PairNNSNAP::i_wj");
-    memory->create(i_rcutij,i_maxt,i_neighmax,"PairNNSNAP::i_rcutij");
-    memory->create(i_ninside,i_maxt,"PairNNSNAP::i_ninside");
-    memory->create(i_pairs,i_maxt*i_neighmax,4,"PairNNSNAP::i_pairs");
-  }
-
-  if (i_max < count) {
-    int jdim = sna[0]->twojmax+1;
-    memory->destroy(i_uarraytot_r);
-    memory->destroy(i_uarraytot_i);
-    memory->create(i_uarraytot_r,count,jdim,jdim,jdim,
-                   "PairNNSNAP::i_uarraytot_r");
-    memory->create(i_uarraytot_i,count,jdim,jdim,jdim,
-                   "PairNNSNAP::i_uarraytot_i");
-    if (i_zarray_r != NULL)
-      for (int i = 0; i < i_max; i++) {
-        memory->destroy(i_zarray_r[i]);
-        memory->destroy(i_zarray_i[i]);
-      }
-
-    delete [] i_zarray_r;
-    delete [] i_zarray_i;
-    i_zarray_r = new double*****[count];
-    i_zarray_i = new double*****[count];
-    for (int i = 0; i < count; i++) {
-      memory->create(i_zarray_r[i],jdim,jdim,jdim,jdim,jdim,
-                     "PairNNSNAP::i_zarray_r");
-      memory->create(i_zarray_i[i],jdim,jdim,jdim,jdim,jdim,
-                     "PairNNSNAP::i_zarray_i");
-    }
-  }
-
-  if (i_max < count)
-    i_max = count;
-
-  count = 0;
-  i_numpairs = 0;
-  for (int ii = 0; ii < list->inum; ii++) {
-    if ((do_load_balance <= 0) || ilistmask[ii]) {
-      int i = list->ilist[ii];
-      int jnum = list->numneigh[i];
-      int* jlist = list->firstneigh[i];
-      const double xtmp = atom->x[i][0];
-      const double ytmp = atom->x[i][1];
-      const double ztmp = atom->x[i][2];
-      const int itype = atom->type[i];
-      const int ielem = map[itype];
-      const double radi = radelem[ielem];
-      int ninside = 0;
-      for (int jj = 0; jj < jnum; jj++) {
-        int j = jlist[jj];
-        j &= NEIGHMASK;
-        const double delx = atom->x[j][0] - xtmp;
-        const double dely = atom->x[j][1] - ytmp;
-        const double delz = atom->x[j][2] - ztmp;
-        const double rsq = delx*delx + dely*dely + delz*delz;
-        int jtype = atom->type[j];
-        int jelem = map[jtype];
-
-        i_pairs[i_numpairs][0] = i;
-        i_pairs[i_numpairs][1] = jj;
-        i_pairs[i_numpairs][2] = -1;
-        i_pairs[i_numpairs][3] = count;
-        if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
-          i_rij[count][ninside][0] = delx;
-          i_rij[count][ninside][1] = dely;
-          i_rij[count][ninside][2] = delz;
-          i_inside[count][ninside] = j;
-          i_wj[count][ninside] = wjelem[jelem];
-          i_rcutij[count][ninside] = (radi + radelem[jelem])*rcutfac;
-
-          // update index list with inside index
-          i_pairs[i_numpairs][2] = ninside++;
-        }
-        i_numpairs++;
-      }
-      i_ninside[count] = ninside;
-      count++;
-    }
-  }
-
-  for (int ii = 0; ii < ghostinum; ii++) {
-    int i = ghostilist[ii];
-    int jnum = ghostnumneigh[i];
-    int* jlist = ghostneighs+ghostfirstneigh[i];
-    const double xtmp = atom->x[i][0];
-    const double ytmp = atom->x[i][1];
-    const double ztmp = atom->x[i][2];
-    const int itype = atom->type[i];
-    const int ielem = map[itype];
-    const double radi = radelem[ielem];
-    int ninside = 0;
-
-    for (int jj = 0; jj < jnum; jj++) {
-      int j = jlist[jj];
-      j &= NEIGHMASK;
-      const double delx = atom->x[j][0] - xtmp;
-      const double dely = atom->x[j][1] - ytmp;
-      const double delz = atom->x[j][2] - ztmp;
-      const double rsq = delx*delx + dely*dely + delz*delz;
-      int jtype = atom->type[j];
-      int jelem = map[jtype];
-
-      i_pairs[i_numpairs][0] = i;
-      i_pairs[i_numpairs][1] = jj;
-      i_pairs[i_numpairs][2] = -1;
-      i_pairs[i_numpairs][3] = count;
-      if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
-        i_rij[count][ninside][0] = delx;
-        i_rij[count][ninside][1] = dely;
-        i_rij[count][ninside][2] = delz;
-        i_inside[count][ninside] = j;
-        i_wj[count][ninside] = wjelem[jelem];
-        i_rcutij[count][ninside] = (radi + radelem[jelem])*rcutfac;
-        // update index list with inside index
-        i_pairs[i_numpairs][2] = ninside++;
-      }
-      i_numpairs++;
-    }
-    i_ninside[count] = ninside;
-    count++;
-  }
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME,&endtime);
-  timers[0]+=(endtime.tv_sec-starttime.tv_sec+1.0*
-              (endtime.tv_nsec-starttime.tv_nsec)/1000000000);
-#endif
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME,&starttime);
-#endif
-
-#if defined(_OPENMP)
-#pragma omp parallel for shared(count) default(none)
-#endif
-  for (int ii=0; ii < count; ii++) {
-    int tid = omp_get_thread_num();
-    set_sna_to_shared(tid,ii);
-    //sna[tid]->compute_ui(i_ninside[ii]);
-#ifdef TIMING_INFO
-    clock_gettime(CLOCK_REALTIME,&starttime);
-#endif
-    sna[tid]->compute_ui_omp(i_ninside[ii],MAX(int(nthreads/count),1));
-#ifdef TIMING_INFO
-    clock_gettime(CLOCK_REALTIME,&endtime);
-    sna[tid]->timers[0]+=(endtime.tv_sec-starttime.tv_sec+1.0*
-                          (endtime.tv_nsec-starttime.tv_nsec)/1000000000);
-#endif
-  }
-
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME,&starttime);
-#endif
-  for (int ii=0; ii < count; ii++) {
-    int tid = 0;//omp_get_thread_num();
-    set_sna_to_shared(tid,ii);
-    sna[tid]->compute_zi_omp(MAX(int(nthreads/count),1));
-  }
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME,&endtime);
-  sna[0]->timers[1]+=(endtime.tv_sec-starttime.tv_sec+1.0*
-                      (endtime.tv_nsec-starttime.tv_nsec)/1000000000);
-#endif
-
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME,&endtime);
-  timers[1]+=(endtime.tv_sec-starttime.tv_sec+1.0*
-              (endtime.tv_nsec-starttime.tv_nsec)/1000000000);
-#endif
-}
-
-/* ----------------------------------------------------------------------
-   compute beta
-------------------------------------------------------------------------- */
-
-void PairNNSNAP::compute_beta()
-{
-  int i;
-  int *type = atom->type;
-
-  for (int ii = 0; ii < list->inum; ii++) {
-    i = list->ilist[ii];
-    const int itype = type[i];
-    const int ielem = map[itype];
-    double* coeffi = coeffelem[ielem];
-
-    for (int k = 1; k <= ncoeff; k++)
-      beta[ii][k-1] = coeffi[k];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairNNSNAP::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-  memory->create(map,n+1,"pair:map");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairNNSNAP::settings(int narg, char **arg)
-{
-
-  // set default values for optional arguments
-
-  nthreads = -1;
-  use_shared_arrays=-1;
-  do_load_balance = 0;
-  use_optimized = 1;
-
-  // optional arguments
-
-  for (int i=0; i < narg; i++) {
-    if (i+2>narg) error->all(FLERR,"Illegal pair_style command");
-    if (strcmp(arg[i],"nthreads")==0) {
-      nthreads=force->inumeric(FLERR,arg[++i]);
-#if defined(LMP_USER_OMP)
-      error->all(FLERR,"Must set number of threads via package omp command");
-#else
-      omp_set_num_threads(nthreads);
-      comm->nthreads=nthreads;
-#endif
-      continue;
-    }
-    if (strcmp(arg[i],"optimized")==0) {
-      use_optimized=force->inumeric(FLERR,arg[++i]);
-      continue;
-    }
-    if (strcmp(arg[i],"shared")==0) {
-      use_shared_arrays=force->inumeric(FLERR,arg[++i]);
-      continue;
-    }
-    if (strcmp(arg[i],"loadbalance")==0) {
-      do_load_balance = force->inumeric(FLERR,arg[++i]);
-      if (do_load_balance) {
-        double mincutoff = extra_cutoff() +
-          rcutmax + neighbor->skin;
-        if (comm->cutghostuser < mincutoff) {
-          char buffer[255];
-
-          //apparently mincutoff is 0 after sprintf command ?????
-
-          double tmp = mincutoff + 0.1;
-          sprintf(buffer, "Communication cutoff is too small "
-                  "for SNAP micro load balancing, increased to %lf",
-                  mincutoff+0.1);
-          if (comm->me==0)
-            error->warning(FLERR,buffer);
-
-          comm->cutghostuser = tmp;
-
-        }
-      }
-      continue;
-    }
-    if (strcmp(arg[i],"schedule")==0) {
-      i++;
-      if (strcmp(arg[i],"static")==0)
-        schedule_user = 1;
-      if (strcmp(arg[i],"dynamic")==0)
-        schedule_user = 2;
-      if (strcmp(arg[i],"guided")==0)
-        schedule_user = 3;
-      if (strcmp(arg[i],"auto")==0)
-        schedule_user = 4;
-      if (strcmp(arg[i],"determine")==0)
-        schedule_user = 5;
-      if (schedule_user == 0)
-        error->all(FLERR,"Illegal pair_style command");
-      continue;
-    }
-    error->all(FLERR,"Illegal pair_style command");
-  }
-
-  if (nthreads < 0)
-    nthreads = comm->nthreads;
-
-  if (use_shared_arrays < 0) {
-    if (nthreads > 1 && atom->nlocal <= 2*nthreads)
-      use_shared_arrays = 1;
-    else use_shared_arrays = 0;
-  }
-
-  // check if running non-optimized code with
-  // optimization flags set
-
-  if (!use_optimized)
-    if (nthreads > 1 ||
-        use_shared_arrays ||
-        do_load_balance ||
-        schedule_user)
-      error->all(FLERR,"Illegal pair_style command");
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairNNSNAP::coeff(int narg, char **arg)
-{
-  if (narg < 5) error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  if (nelements) {
-    for (int i = 0; i < nelements; i++)
-      delete[] elements[i];
-    delete[] elements;
-    memory->destroy(radelem);
-    memory->destroy(wjelem);
-    memory->destroy(coeffelem);
-    memory->destroy(beta);
-  }
-
-  char* type1 = arg[0];
-  char* type2 = arg[1];
-  char* coefffilename = arg[2];
-  char* paramfilename = arg[3];
-  char** elemtypes = &arg[4];
-
-  // insure I,J args are * *
-
-  if (strcmp(type1,"*") != 0 || strcmp(type2,"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read snapcoeff and snapparam files
-
-  read_files(coefffilename,paramfilename);
-
-  if (!quadraticflag)
-    ncoeff = ncoeffall - 1;
-  else {
-
-    // ncoeffall should be (ncoeff+2)*(ncoeff+1)/2
-    // so, ncoeff = floor(sqrt(2*ncoeffall))-1
-
-    ncoeff = sqrt(2*ncoeffall)-1;
-    ncoeffq = (ncoeff*(ncoeff+1))/2;
-    int ntmp = 1+ncoeff+ncoeffq;
-    if (ntmp != ncoeffall) {
-      printf("ncoeffall = %d ntmp = %d ncoeff = %d \n",ncoeffall,ntmp,ncoeff);
-      error->all(FLERR,"Incorrect SNAP coeff file");
-    }
-  }
-
-  // read args that map atom types to SNAP elements
-  // map[i] = which element the Ith atom type is, -1 if not mapped
-  // map[0] is not used
-
-  for (int i = 1; i <= atom->ntypes; i++) {
-    char* elemname = elemtypes[i-1];
-    int jelem;
-    for (jelem = 0; jelem < nelements; jelem++)
-      if (strcmp(elemname,elements[jelem]) == 0)
-        break;
-
-    if (jelem < nelements)
-      map[i] = jelem;
-    else if (strcmp(elemname,"NULL") == 0) map[i] = -1;
-    else error->all(FLERR,"Incorrect args for pair coefficients");
-  }
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  int n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-
-  sna = new SNA*[nthreads];
-
-  // allocate memory for per OpenMP thread data which
-  // is wrapped into the sna class
-
-#if defined(_OPENMP)
-#pragma omp parallel default(none)
-#endif
-  {
-    int tid = omp_get_thread_num();
-    sna[tid] = new SNA(lmp,rfac0,twojmax,
-                       diagonalstyle,use_shared_arrays,
-                       rmin0,switchflag,bzeroflag);
-    if (!use_shared_arrays)
-      sna[tid]->grow_rij(nmax);
-  }
-
-  if (ncoeff != sna[0]->ncoeff) {
-    if (comm->me == 0)
-      printf("ncoeff = %d snancoeff = %d \n",ncoeff,sna[0]->ncoeff);
-    error->all(FLERR,"Incorrect SNAP parameter file");
-  }
-
-  // Calculate maximum cutoff for all elements
-
-  rcutmax = 0.0;
-  for (int ielem = 0; ielem < nelements; ielem++)
-    rcutmax = MAX(2.0*radelem[ielem]*rcutfac,rcutmax);
-
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairNNSNAP::init_style()
-{
-  if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style SNAP requires newton pair on");
-
-  // need a full neighbor list
-
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->half = 0;
-  neighbor->requests[irequest]->full = 1;
-
-#if defined(_OPENMP)
-#pragma omp parallel default(none)
-#endif
-  {
-    int tid = omp_get_thread_num();
-    sna[tid]->init();
-  }
-
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairNNSNAP::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
-  return (radelem[map[i]] +
-          radelem[map[j]])*rcutfac;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairNNSNAP::read_files(char *coefffilename, char *paramfilename)
-{
-
-  // open SNAP coefficient file on proc 0
-
-  FILE *fpcoeff;
-  if (comm->me == 0) {
-    fpcoeff = force->open_potential(coefffilename);
-    if (fpcoeff == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open SNAP coefficient file %s",coefffilename);
-      error->one(FLERR,str);
-    }
-  }
-
-  char line[MAXLINE],*ptr;
-  int eof = 0;
-
-  int n;
-  int nwords = 0;
-  while (nwords == 0) {
-    if (comm->me == 0) {
-      ptr = fgets(line,MAXLINE,fpcoeff);
-      if (ptr == NULL) {
-        eof = 1;
-        fclose(fpcoeff);
-      } else n = strlen(line) + 1;
-    }
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof) break;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-    // strip comment, skip line if blank
-
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    nwords = atom->count_words(line);
-  }
-  if (nwords != 2)
-    error->all(FLERR,"Incorrect format in SNAP coefficient file");
-
-  // words = ptrs to all words in line
-  // strip single and double quotes from words
-
-  char* words[MAXWORD];
-  int iword = 0;
-  words[iword] = strtok(line,"' \t\n\r\f");
-  iword = 1;
-  words[iword] = strtok(NULL,"' \t\n\r\f");
-
-  nelements = atoi(words[0]);
-  ncoeffall = atoi(words[1]);
-
-  // set up element lists
-
-  elements = new char*[nelements];
-  memory->create(radelem,nelements,"pair:radelem");
-  memory->create(wjelem,nelements,"pair:wjelem");
-  memory->create(coeffelem,nelements,ncoeffall,"pair:coeffelem");
-
-  // Loop over nelements blocks in the SNAP coefficient file
-
-  for (int ielem = 0; ielem < nelements; ielem++) {
-
-    if (comm->me == 0) {
-      ptr = fgets(line,MAXLINE,fpcoeff);
-      if (ptr == NULL) {
-        eof = 1;
-        fclose(fpcoeff);
-      } else n = strlen(line) + 1;
-    }
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof)
-      error->all(FLERR,"Incorrect format in SNAP coefficient file");
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-    nwords = atom->count_words(line);
-    if (nwords != 3)
-      error->all(FLERR,"Incorrect format in SNAP coefficient file");
-
-    iword = 0;
-    words[iword] = strtok(line,"' \t\n\r\f");
-    iword = 1;
-    words[iword] = strtok(NULL,"' \t\n\r\f");
-    iword = 2;
-    words[iword] = strtok(NULL,"' \t\n\r\f");
-
-    char* elemtmp = words[0];
-    int n = strlen(elemtmp) + 1;
-    elements[ielem] = new char[n];
-    strcpy(elements[ielem],elemtmp);
-
-    radelem[ielem] = atof(words[1]);
-    wjelem[ielem] = atof(words[2]);
-
-
-    if (comm->me == 0) {
-      if (screen) fprintf(screen,"SNAP Element = %s, Radius %g, Weight %g \n",
-                          elements[ielem], radelem[ielem], wjelem[ielem]);
-      if (logfile) fprintf(logfile,"SNAP Element = %s, Radius %g, Weight %g \n",
-                          elements[ielem], radelem[ielem], wjelem[ielem]);
-    }
-
-    for (int icoeff = 0; icoeff < ncoeffall; icoeff++) {
-      if (comm->me == 0) {
-        ptr = fgets(line,MAXLINE,fpcoeff);
-        if (ptr == NULL) {
-          eof = 1;
-          fclose(fpcoeff);
-        } else n = strlen(line) + 1;
-      }
-
-      MPI_Bcast(&eof,1,MPI_INT,0,world);
-      if (eof)
-        error->all(FLERR,"Incorrect format in SNAP coefficient file");
-      MPI_Bcast(&n,1,MPI_INT,0,world);
-      MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-      nwords = atom->count_words(line);
-      if (nwords != 1)
-        error->all(FLERR,"Incorrect format in SNAP coefficient file");
-
-      iword = 0;
-      words[iword] = strtok(line,"' \t\n\r\f");
-
-      coeffelem[ielem][icoeff] = atof(words[0]);
-
-    }
-  }
-
-  // set flags for required keywords
-
-  rcutfacflag = 0;
-  twojmaxflag = 0;
-
-  // Set defaults for optional keywords
-
-  rfac0 = 0.99363;
-  rmin0 = 0.0;
-  diagonalstyle = 3;
-  switchflag = 1;
-  bzeroflag = 1;
-  quadraticflag = 0;
-
-  // open SNAP parameter file on proc 0
-
-  FILE *fpparam;
-  if (comm->me == 0) {
-    fpparam = force->open_potential(paramfilename);
-    if (fpparam == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open SNAP parameter file %s",paramfilename);
-      error->one(FLERR,str);
-    }
-  }
-
-  eof = 0;
-  while (1) {
-    if (comm->me == 0) {
-      ptr = fgets(line,MAXLINE,fpparam);
-      if (ptr == NULL) {
-        eof = 1;
-        fclose(fpparam);
-      } else n = strlen(line) + 1;
-    }
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof) break;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-    // strip comment, skip line if blank
-
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    nwords = atom->count_words(line);
-    if (nwords == 0) continue;
-
-    if (nwords != 2)
-      error->all(FLERR,"Incorrect format in SNAP parameter file");
-
-    // words = ptrs to all words in line
-    // strip single and double quotes from words
-
-    char* keywd = strtok(line,"' \t\n\r\f");
-    char* keyval = strtok(NULL,"' \t\n\r\f");
-
-    if (comm->me == 0) {
-      if (screen) fprintf(screen,"SNAP keyword %s %s \n",keywd,keyval);
-      if (logfile) fprintf(logfile,"SNAP keyword %s %s \n",keywd,keyval);
-    }
-
-    if (strcmp(keywd,"rcutfac") == 0) {
-      rcutfac = atof(keyval);
-      rcutfacflag = 1;
-    } else if (strcmp(keywd,"twojmax") == 0) {
-      twojmax = atoi(keyval);
-      twojmaxflag = 1;
-    } else if (strcmp(keywd,"rfac0") == 0)
-      rfac0 = atof(keyval);
-    else if (strcmp(keywd,"rmin0") == 0)
-      rmin0 = atof(keyval);
-    else if (strcmp(keywd,"diagonalstyle") == 0)
-      diagonalstyle = atoi(keyval);
-    else if (strcmp(keywd,"switchflag") == 0)
-      switchflag = atoi(keyval);
-    else if (strcmp(keywd,"bzeroflag") == 0)
-      bzeroflag = atoi(keyval);
-    else if (strcmp(keywd,"quadraticflag") == 0)
-      quadraticflag = atoi(keyval);
-    else
-      error->all(FLERR,"Incorrect SNAP parameter file");
-  }
-
-  if (rcutfacflag == 0 || twojmaxflag == 0)
-    error->all(FLERR,"Incorrect SNAP parameter file");
-
-}
-
-/* ----------------------------------------------------------------------
-   memory usage
-------------------------------------------------------------------------- */
-
-double PairNNSNAP::memory_usage()
-{
-  double bytes = Pair::memory_usage();
-  int n = atom->ntypes+1;
-  bytes += n*n*sizeof(int);
-  bytes += n*n*sizeof(double);
-  bytes += 3*nmax*sizeof(double);
-  bytes += nmax*sizeof(int);
-  bytes += (2*ncoeffall)*sizeof(double);
-  bytes += (ncoeff*3)*sizeof(double);
-  bytes += sna[0]->memory_usage()*nthreads;
-  return bytes;
-}
-

From be5d3d6a19345a7378e2df0eaea3b7ad6e1ac660 Mon Sep 17 00:00:00 2001
From: athomps <athomps@sandia.gov>
Date: Wed, 12 Jun 2019 17:04:22 -0600
Subject: [PATCH 229/760] Not part of this pull request

---
 examples/snap/in.nnsnap | 45 -----------------------------------------
 1 file changed, 45 deletions(-)
 delete mode 100644 examples/snap/in.nnsnap

diff --git a/examples/snap/in.nnsnap b/examples/snap/in.nnsnap
deleted file mode 100644
index d575757d56..0000000000
--- a/examples/snap/in.nnsnap
+++ /dev/null
@@ -1,45 +0,0 @@
-# Demonstrate SNAP Ta potential
-
-# Initialize simulation
-
-variable nsteps index 100
-variable nrep equal 4
-variable a equal 3.1803
-units		metal
-
-# generate the box and atom positions using a BCC lattice
-
-variable nx equal ${nrep}
-variable ny equal ${nrep}
-variable nz equal ${nrep}
-
-boundary	p p p
-
-lattice         bcc $a
-region		box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box	1 box
-create_atoms	1 box
-
-mass 1 183.84
-
-# choose potential
-
-include W.nnsnap
-
-# Setup output
-
-thermo		10
-thermo_modify norm yes
-
-# Set up NVE run
-
-timestep 0.5e-3
-neighbor 1.0 bin
-neigh_modify once no every 1 delay 0 check yes
-
-# Run MD
-
-velocity all create 300.0 4928459
-fix 1 all nve
-run             ${nsteps}
-

From c5c03230cb2a1a8649f902b2dce0983c5a309565 Mon Sep 17 00:00:00 2001
From: athomps <athomps@sandia.gov>
Date: Wed, 12 Jun 2019 17:05:47 -0600
Subject: [PATCH 230/760] Not part of this pull request

---
 src/SNAP/pair_nn_snap.h | 184 ----------------------------------------
 1 file changed, 184 deletions(-)
 delete mode 100644 src/SNAP/pair_nn_snap.h

diff --git a/src/SNAP/pair_nn_snap.h b/src/SNAP/pair_nn_snap.h
deleted file mode 100644
index f77ddee207..0000000000
--- a/src/SNAP/pair_nn_snap.h
+++ /dev/null
@@ -1,184 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(nn/snap,PairNNSNAP)
-
-#else
-
-#ifndef LMP_PAIR_NN_SNAP_H
-#define LMP_PAIR_NN_SNAP_H
-
-#include "pair.h"
-
-namespace LAMMPS_NS {
-
-class PairNNSNAP : public Pair {
-public:
-  PairNNSNAP(class LAMMPS *);
-  ~PairNNSNAP();
-  virtual void compute(int, int);
-  void compute_regular(int, int);
-  void compute_optimized(int, int);
-  void settings(int, char **);
-  virtual void coeff(int, char **);
-  virtual void init_style();
-  virtual double init_one(int, int);
-  virtual double memory_usage();
-
-  double rcutfac, quadraticflag; // declared public to workaround gcc 4.9
-  int ncoeff;                    //  compiler bug, manifest in KOKKOS package
-
-protected:
-  int ncoeffq, ncoeffall;
-  double **bvec, ***dbvec;
-  class SNA** sna;
-  int nmax;
-  int nthreads;
-  virtual void allocate();
-  void read_files(char *, char *);
-  inline int equal(double* x,double* y);
-  inline double dist2(double* x,double* y);
-  double extra_cutoff();
-  void load_balance();
-  void set_sna_to_shared(int snaid,int i);
-  void build_per_atom_arrays();
-
-  void compute_beta();
-
-  int schedule_user;
-  double schedule_time_guided;
-  double schedule_time_dynamic;
-
-  int ncalls_neigh;
-  int do_load_balance;
-  int ilistmask_max;
-  int* ilistmask;
-  int ghostinum;
-  int ghostilist_max;
-  int* ghostilist;
-  int ghostnumneigh_max;
-  int* ghostnumneigh;
-  int* ghostneighs;
-  int* ghostfirstneigh;
-  int ghostneighs_total;
-  int ghostneighs_max;
-
-  int use_optimized;
-  int use_shared_arrays;
-
-  int i_max;
-  int i_neighmax;
-  int i_numpairs;
-  int **i_pairs;
-  double ***i_rij;
-  int **i_inside;
-  double **i_wj;
-  double **i_rcutij;
-  int *i_ninside;
-  double ****i_uarraytot_r, ****i_uarraytot_i;
-  double ******i_zarray_r, ******i_zarray_i;
-
-#ifdef TIMING_INFO
-  //  timespec starttime, endtime;
-  double timers[4];
-#endif
-
-  double rcutmax;               // max cutoff for all elements
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
-  double *radelem;              // element radii
-  double *wjelem;               // elements weights
-  double **coeffelem;           // element bispectrum coefficients
-  double** beta;                // betas for all atoms in list
-  int *map;                     // mapping from atom types to elements
-  int twojmax, diagonalstyle, switchflag, bzeroflag;
-  double rfac0, rmin0, wj1, wj2;
-  int rcutfacflag, twojmaxflag; // flags for required parameters
-  int beta_max;                 // length of beta
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Communication cutoff too small for SNAP micro load balancing
-
-This can happen if you change the neighbor skin after your pair_style
-command or if your box dimensions grow during a run. You can set the
-cutoff explicitly via the comm_modify cutoff command.
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Must set number of threads via package omp command
-
-Because you are using the USER-OMP package, set the number of threads
-via its settings, not by the pair_style snap nthreads setting.
-
-W: Communication cutoff is too small for SNAP micro load balancing, increased to %lf
-
-Self-explanatory.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-E: Incorrect SNAP coeff file
-
-UNDOCUMENTED
-
-E: Incorrect SNAP parameter file
-
-The file cannot be parsed correctly, check its internal syntax.
-
-E: Pair style SNAP requires newton pair on
-
-See the newton command.  This is a restriction to use the SNAP
-potential.
-
-E: All pair coeffs are not set
-
-All pair coefficients must be set in the data file or by the
-pair_coeff command before running a simulation.
-
-E: Cannot open SNAP coefficient file %s
-
-The specified SNAP coefficient file cannot be opened.  Check that the
-path and name are correct.
-
-E: Incorrect format in SNAP coefficient file
-
-Incorrect number of words per line in the coefficient file.
-
-E: Cannot open SNAP parameter file %s
-
-The specified SNAP parameter file cannot be opened.  Check that the
-path and name are correct.
-
-E: Incorrect format in SNAP parameter file
-
-Incorrect number of words per line in the parameter file.
-
-E: Did not find all elements in SNAP coefficient file.
-
-One or more elements listed in the pair_coeff command were not found in the coefficient file.
-
-*/

From 053ac654c31f33c97a3648fc2ef0864acff84de2 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Wed, 12 Jun 2019 20:32:22 -0400
Subject: [PATCH 231/760] Install.sh not needed

---
 src/USER-HMA/Install.sh | 31 -------------------------------
 1 file changed, 31 deletions(-)
 delete mode 100644 src/USER-HMA/Install.sh

diff --git a/src/USER-HMA/Install.sh b/src/USER-HMA/Install.sh
deleted file mode 100644
index 1f8f418ca2..0000000000
--- a/src/USER-HMA/Install.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# Install/Uninstall package files in LAMMPS
-# mode = 0/1/2 for uninstall/install/update
-
-mode=$1
-
-# enforce using portable C locale
-LC_ALL=C
-export LC_ALL
-
-# arg1 = file, arg2 = file it depends on
-
-action () {
-  if (test $mode = 0) then
-    rm -f ../$1
-  elif (! cmp -s $1 ../$1) then
-    if (test -z "$2" || test -e ../$2) then
-      cp $1 ..
-      if (test $mode = 2) then
-        echo "  updating src/$1"
-      fi
-    fi
-  elif (test -n "$2") then
-    if (test ! -e ../$2) then
-      rm -f ../$1
-    fi
-  fi
-}
-
-# package files without dependencies
-action compute_hma.h
-action compute_hma.cpp

From 65b87fa2781c5f7dd9a4599193c026d8b37825ae Mon Sep 17 00:00:00 2001
From: "Aidan P. Thompson" <athomps@chama-login6.sandia.gov>
Date: Thu, 13 Jun 2019 09:54:56 -0600
Subject: [PATCH 232/760] Updated SNAP in KOKKOS package so it compiles and
 runs

---
 src/KOKKOS/pair_snap_kokkos_impl.h | 18 +-----
 src/KOKKOS/sna_kokkos.h            |  8 +--
 src/KOKKOS/sna_kokkos_impl.h       | 97 ++++++++++++------------------
 src/SNAP/sna.cpp                   |  3 -
 4 files changed, 39 insertions(+), 87 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index bb2a5e9171..0ec4ed0995 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -85,9 +85,6 @@ void PairSNAPKokkos<DeviceType>::init_style()
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style SNAP requires newton pair on");
 
-  if (diagonalstyle != 3)
-    error->all(FLERR,"Must use diagonal style = 3 with pair snap/kk");
-
   // irequest = neigh request made by parent class
 
   neighflag = lmp->kokkos->neighflag;
@@ -343,23 +340,12 @@ void PairSNAPKokkos<DeviceType>::coeff(int narg, char **arg)
   Kokkos::deep_copy(d_coeffelem,h_coeffelem);
   Kokkos::deep_copy(d_map,h_map);
 
-  // deallocate non-kokkos sna
-
-  if (sna) {
-    for (int tid = 0; tid<nthreads; tid++)
-      delete sna[tid];
-    delete [] sna;
-    sna = NULL;
-  }
-
   // allocate memory for per OpenMP thread data which
   // is wrapped into the sna class
 
   snaKK = SNAKokkos<DeviceType>(rfac0,twojmax,
-                  diagonalstyle,use_shared_arrays,
                   rmin0,switchflag,bzeroflag);
-    //if (!use_shared_arrays)
-  snaKK.grow_rij(nmax);
+  snaKK.grow_rij(0);
   snaKK.init();
 }
 
@@ -667,8 +653,6 @@ double PairSNAPKokkos<DeviceType>::memory_usage()
   int n = atom->ntypes+1;
   bytes += n*n*sizeof(int);
   bytes += n*n*sizeof(double);
-  bytes += 3*nmax*sizeof(double);
-  bytes += nmax*sizeof(int);
   bytes += (2*ncoeffall)*sizeof(double);
   bytes += (ncoeff*3)*sizeof(double);
   bytes += snaKK.memory_usage();
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index 7a80b262b7..40e5fe0ad4 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -48,7 +48,7 @@ inline
   SNAKokkos(const SNAKokkos<DeviceType>& sna, const typename Kokkos::TeamPolicy<DeviceType>::member_type& team);
 
 inline
-  SNAKokkos(double, int, int, int, double, int, int);
+  SNAKokkos(double, int, double, int, int);
 
   KOKKOS_INLINE_FUNCTION
   ~SNAKokkos();
@@ -178,12 +178,6 @@ inline
                        double, double, double, // compute_duidrj
                        double, double, double, double, double);
 
-  // if number of atoms are small use per atom arrays
-  // for twojmax arrays, rij, inside, bvec
-  // this will increase the memory footprint considerably,
-  // but allows parallel filling and reuse of these arrays
-  int use_shared_arrays;
-
   // Sets the style for the switching function
   // 0 = none
   // 1 = cosine
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 0f2a450a3d..c43003af97 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -27,19 +27,17 @@ static const double MY_PI  = 3.14159265358979323846; // pi
 template<class DeviceType>
 inline
 SNAKokkos<DeviceType>::SNAKokkos(double rfac0_in,
-         int twojmax_in, int diagonalstyle_in, int use_shared_arrays_in,
+         int twojmax_in,
          double rmin0_in, int switch_flag_in, int bzero_flag_in)
 {
   wself = 1.0;
 
-  use_shared_arrays = use_shared_arrays_in;
   rfac0 = rfac0_in;
   rmin0 = rmin0_in;
   switch_flag = switch_flag_in;
   bzero_flag = bzero_flag_in;
 
   twojmax = twojmax_in;
-  diagonalstyle = diagonalstyle_in;
 
   ncoeff = compute_ncoeff();
 
@@ -70,14 +68,12 @@ KOKKOS_INLINE_FUNCTION
 SNAKokkos<DeviceType>::SNAKokkos(const SNAKokkos<DeviceType>& sna, const typename Kokkos::TeamPolicy<DeviceType>::member_type& team) {
   wself = sna.wself;
 
-  use_shared_arrays = sna.use_shared_arrays;
   rfac0 = sna.rfac0;
   rmin0 = sna.rmin0;
   switch_flag = sna.switch_flag;
   bzero_flag = sna.bzero_flag;
 
   twojmax = sna.twojmax;
-  diagonalstyle = sna.diagonalstyle;
 
   ncoeff = sna.ncoeff;
   nmax = sna.nmax;
@@ -104,48 +100,45 @@ template<class DeviceType>
 inline
 void SNAKokkos<DeviceType>::build_indexlist()
 {
-  if(diagonalstyle == 3) {
-    int idxj_count = 0;
-    int idxj_full_count = 0;
+  int idxj_count = 0;
+  int idxj_full_count = 0;
 
-    for(int j1 = 0; j1 <= twojmax; j1++)
-      for(int j2 = 0; j2 <= j1; j2++)
-        for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
-          if (j >= j1) idxj_count++;
-          idxj_full_count++;
-        }
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
+	if (j >= j1) idxj_count++;
+	idxj_full_count++;
+      }
 
-    // indexList can be changed here
+  // indexList can be changed here
 
-    idxj = Kokkos::View<SNAKK_LOOPINDICES*, DeviceType>("SNAKokkos::idxj",idxj_count);
-    idxj_full = Kokkos::View<SNAKK_LOOPINDICES*, DeviceType>("SNAKokkos::idxj_full",idxj_full_count);
-    auto h_idxj = Kokkos::create_mirror_view(idxj);
-    auto h_idxj_full = Kokkos::create_mirror_view(idxj_full);
+  idxj = Kokkos::View<SNAKK_LOOPINDICES*, DeviceType>("SNAKokkos::idxj",idxj_count);
+  idxj_full = Kokkos::View<SNAKK_LOOPINDICES*, DeviceType>("SNAKokkos::idxj_full",idxj_full_count);
+  auto h_idxj = Kokkos::create_mirror_view(idxj);
+  auto h_idxj_full = Kokkos::create_mirror_view(idxj_full);
 
-    idxj_max = idxj_count;
-    idxj_full_max = idxj_full_count;
+  idxj_max = idxj_count;
+  idxj_full_max = idxj_full_count;
 
-    idxj_count = 0;
-    idxj_full_count = 0;
+  idxj_count = 0;
+  idxj_full_count = 0;
 
-    for(int j1 = 0; j1 <= twojmax; j1++)
-      for(int j2 = 0; j2 <= j1; j2++)
-        for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
-          if (j >= j1) {
-            h_idxj[idxj_count].j1 = j1;
-            h_idxj[idxj_count].j2 = j2;
-            h_idxj[idxj_count].j = j;
-            idxj_count++;
-          }
-          h_idxj_full[idxj_full_count].j1 = j1;
-          h_idxj_full[idxj_full_count].j2 = j2;
-          h_idxj_full[idxj_full_count].j = j;
-          idxj_full_count++;
-        }
-    Kokkos::deep_copy(idxj,h_idxj);
-    Kokkos::deep_copy(idxj_full,h_idxj_full);
-
-  }
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
+	if (j >= j1) {
+	  h_idxj[idxj_count].j1 = j1;
+	  h_idxj[idxj_count].j2 = j2;
+	  h_idxj[idxj_count].j = j;
+	  idxj_count++;
+	}
+	h_idxj_full[idxj_full_count].j1 = j1;
+	h_idxj_full[idxj_full_count].j2 = j2;
+	h_idxj_full[idxj_full_count].j = j;
+	idxj_full_count++;
+      }
+  Kokkos::deep_copy(idxj,h_idxj);
+  Kokkos::deep_copy(idxj_full,h_idxj_full);
 
 }
 /* ---------------------------------------------------------------------- */
@@ -1223,26 +1216,10 @@ int SNAKokkos<DeviceType>::compute_ncoeff()
   ncount = 0;
 
   for (int j1 = 0; j1 <= twojmax; j1++)
-    if(diagonalstyle == 0) {
-      for (int j2 = 0; j2 <= j1; j2++)
-        for (int j = abs(j1 - j2);
-            j <= MIN(twojmax, j1 + j2); j += 2)
-          ncount++;
-    } else if(diagonalstyle == 1) {
-      int j2 = j1;
-
+    for (int j2 = 0; j2 <= j1; j2++)
       for (int j = abs(j1 - j2);
-          j <= MIN(twojmax, j1 + j2); j += 2)
-        ncount++;
-    } else if(diagonalstyle == 2) {
-      ncount++;
-    } else if(diagonalstyle == 3) {
-      for (int j2 = 0; j2 <= j1; j2++)
-        for (int j = abs(j1 - j2);
-            j <= MIN(twojmax, j1 + j2); j += 2)
-          if (j >= j1) ncount++;
-    }
-
+	   j <= MIN(twojmax, j1 + j2); j += 2)
+	if (j >= j1) ncount++;
   return ncount;
 }
 
diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index 75601b8e17..fd25d35677 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -1208,9 +1208,6 @@ double SNA::memory_usage()
   bytes += nmax * sizeof(double);                        // wj
   bytes += nmax * sizeof(double);                        // rcutij
 
-  printf("SNAP Z list Memory Usage %d\n",idxz_max * sizeof(double) * 2);
-  printf("SNAP CG list Memory Usage %d\n",idxcg_max * sizeof(double));
-
   return bytes;
 }
 /* ---------------------------------------------------------------------- */

From 67a1a63f5fec8a68f460e07d0c4768838cf83ce2 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 13 Jun 2019 10:10:37 -0600
Subject: [PATCH 233/760] Removed old text

---
 doc/src/compute_sna_atom.txt | 1 -
 1 file changed, 1 deletion(-)

diff --git a/doc/src/compute_sna_atom.txt b/doc/src/compute_sna_atom.txt
index 10e68f5698..9dca6b1c6f 100644
--- a/doc/src/compute_sna_atom.txt
+++ b/doc/src/compute_sna_atom.txt
@@ -25,7 +25,6 @@ R_1, R_2,... = list of cutoff radii, one for each type (distance units) :l
 w_1, w_2,... = list of neighbor weights, one for each type  :l
 zero or more keyword/value pairs may be appended :l
 keyword = {rmin0} or {switchflag} or {bzeroflag} or {quadraticflag} :l
-//     {3} = subset satisfying j2 <= j1 <= j
   {rmin0} value = parameter in distance to angle conversion (distance units)
   {switchflag} value = {0} or {1}
      {0} = do not use switching function

From 5fb505ca8cbb7f0a8be96ae400eff1a0802eff98 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 13 Jun 2019 10:24:18 -0600
Subject: [PATCH 234/760] Fixed typo

---
 doc/src/compute_sna_atom.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/compute_sna_atom.txt b/doc/src/compute_sna_atom.txt
index 9dca6b1c6f..518d28aec9 100644
--- a/doc/src/compute_sna_atom.txt
+++ b/doc/src/compute_sna_atom.txt
@@ -200,7 +200,7 @@ for the number of bispectrum components was removed in 2019,
 since all potentials use the value of 3, corresponding to the
 above set of bispectrum components.
 
-ompute {snad/atom} evaluates a per-atom array. The columns are
+Compute {snad/atom} evaluates a per-atom array. The columns are
 arranged into {ntypes} blocks, listed in order of atom type {I}.  Each
 block contains three sub-blocks corresponding to the {x}, {y}, and {z}
 components of the atom position.  Each of these sub-blocks contains

From c1550ba29be413c47472974c1caddd3c64f4da66 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Thu, 13 Jun 2019 22:23:01 +0200
Subject: [PATCH 235/760] implementation of inner/middle/outer for lj/class2

Implementation of inner/middle/outer functions in style lj/class2 to enable integration with respa
---
 src/CLASS2/pair_lj_class2.cpp | 1117 +++++++++++++++++++++------------
 src/CLASS2/pair_lj_class2.h   |  142 ++---
 2 files changed, 783 insertions(+), 476 deletions(-)

diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp
index f2eef55290..dc34f39655 100644
--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@@ -1,406 +1,711 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include "pair_lj_class2.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-/* ---------------------------------------------------------------------- */
-
-PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
-{
-  writedata = 1;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJClass2::~PairLJClass2()
-{
-  if (copymode) return;
-
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(offset);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJClass2::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-  ev_init(eflag,vflag);
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-        r2inv = 1.0/rsq;
-        rinv = sqrt(r2inv);
-        r3inv = r2inv*rinv;
-        r6inv = r3inv*r3inv;
-        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
-        fpair = factor_lj*forcelj*r2inv;
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-
-        if (eflag) {
-          evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
-            offset[itype][jtype];
-          evdwl *= factor_lj;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
-      }
-    }
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJClass2::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
-  memory->create(cut,n+1,n+1,"pair:cut");
-  memory->create(epsilon,n+1,n+1,"pair:epsilon");
-  memory->create(sigma,n+1,n+1,"pair:sigma");
-  memory->create(lj1,n+1,n+1,"pair:lj1");
-  memory->create(lj2,n+1,n+1,"pair:lj2");
-  memory->create(lj3,n+1,n+1,"pair:lj3");
-  memory->create(lj4,n+1,n+1,"pair:lj4");
-  memory->create(offset,n+1,n+1,"pair:offset");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairLJClass2::settings(int narg, char **arg)
-{
-  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
-
-  cut_global = force->numeric(FLERR,arg[0]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i; j <= atom->ntypes; j++)
-        if (setflag[i][j]) cut[i][j] = cut_global;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJClass2::coeff(int narg, char **arg)
-{
-  if (narg < 4 || narg > 5) error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
-
-  double epsilon_one = force->numeric(FLERR,arg[2]);
-  double sigma_one = force->numeric(FLERR,arg[3]);
-
-  double cut_one = cut_global;
-  if (narg == 5) cut_one = force->numeric(FLERR,arg[4]);
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      epsilon[i][j] = epsilon_one;
-      sigma[i][j] = sigma_one;
-      cut[i][j] = cut_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJClass2::init_one(int i, int j)
-{
-  // always mix epsilon,sigma via sixthpower rules
-  // mix distance via user-defined rule
-
-  if (setflag[i][j] == 0) {
-    epsilon[i][j] = 2.0 * sqrt(epsilon[i][i]*epsilon[j][j]) *
-      pow(sigma[i][i],3.0) * pow(sigma[j][j],3.0) /
-      (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0));
-    sigma[i][j] =
-      pow((0.5 * (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0))),1.0/6.0);
-    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
-  }
-
-  lj1[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
-  lj2[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
-  lj3[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
-  lj4[i][j] = 3.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
-
-  if (offset_flag && (cut[i][j] > 0.0)) {
-    double ratio = sigma[i][j] / cut[i][j];
-    offset[i][j] = epsilon[i][j] * (2.0*pow(ratio,9.0) - 3.0*pow(ratio,6.0));
-  } else offset[i][j] = 0.0;
-
-  lj1[j][i] = lj1[i][j];
-  lj2[j][i] = lj2[i][j];
-  lj3[j][i] = lj3[i][j];
-  lj4[j][i] = lj4[i][j];
-  offset[j][i] = offset[i][j];
-
-  // compute I,J contribution to long-range tail correction
-  // count total # of atoms of type I and J via Allreduce
-
-  if (tail_flag) {
-    int *type = atom->type;
-    int nlocal = atom->nlocal;
-
-    double count[2],all[2];
-    count[0] = count[1] = 0.0;
-    for (int k = 0; k < nlocal; k++) {
-      if (type[k] == i) count[0] += 1.0;
-      if (type[k] == j) count[1] += 1.0;
-    }
-    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
-
-    double sig3 = sigma[i][j]*sigma[i][j]*sigma[i][j];
-    double sig6 = sig3*sig3;
-    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
-    double rc6 = rc3*rc3;
-    etail_ij = 2.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
-      sig6 * (sig3 - 3.0*rc3) / (3.0*rc6);
-    ptail_ij = 2.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
-      sig6 * (sig3 - 2.0*rc3) / rc6;
-  }
-
-  return cut[i][j];
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJClass2::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-
-  int i,j;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
-      if (setflag[i][j]) {
-        fwrite(&epsilon[i][j],sizeof(double),1,fp);
-        fwrite(&sigma[i][j],sizeof(double),1,fp);
-        fwrite(&cut[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJClass2::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-  allocate();
-
-  int i,j;
-  int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
-      if (setflag[i][j]) {
-        if (me == 0) {
-          fread(&epsilon[i][j],sizeof(double),1,fp);
-          fread(&sigma[i][j],sizeof(double),1,fp);
-          fread(&cut[i][j],sizeof(double),1,fp);
-        }
-        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJClass2::write_restart_settings(FILE *fp)
-{
-  fwrite(&cut_global,sizeof(double),1,fp);
-  fwrite(&offset_flag,sizeof(int),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
-  fwrite(&tail_flag,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJClass2::read_restart_settings(FILE *fp)
-{
-  int me = comm->me;
-  if (me == 0) {
-    fread(&cut_global,sizeof(double),1,fp);
-    fread(&offset_flag,sizeof(int),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
-    fread(&tail_flag,sizeof(int),1,fp);
-  }
-  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
-}
-
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to data file
-------------------------------------------------------------------------- */
-
-void PairLJClass2::write_data(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g %g\n",i,epsilon[i][i],sigma[i][i]);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes all pairs to data file
-------------------------------------------------------------------------- */
-
-void PairLJClass2::write_data_all(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    for (int j = i; j <= atom->ntypes; j++)
-      fprintf(fp,"%d %d %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],cut[i][j]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJClass2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
-                            double /*factor_coul*/, double factor_lj,
-                            double &fforce)
-{
-  double r2inv,rinv,r3inv,r6inv,forcelj,philj;
-
-  r2inv = 1.0/rsq;
-  rinv = sqrt(r2inv);
-  r3inv = r2inv*rinv;
-  r6inv = r3inv*r3inv;
-  forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
-  fforce = factor_lj*forcelj*r2inv;
-
-  philj = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
-    offset[itype][jtype];
-  return factor_lj*philj;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *PairLJClass2::extract(const char *str, int &dim)
-{
-  dim = 2;
-  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
-  if (strcmp(str,"sigma") == 0) return (void *) sigma;
-  return NULL;
-}
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_lj_class2.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
+{
+  respa_enable = 1;
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJClass2::~PairLJClass2()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0/rsq;
+        rinv = sqrt(r2inv);
+        r3inv = r2inv*rinv;
+        r6inv = r3inv*r3inv;
+        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+        fpair = factor_lj*forcelj*r2inv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
+            offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+*/
+
+void PairLJClass2::compute_inner()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
+
+  double cut_out_on = cut_respa[0];
+  double cut_out_off = cut_respa[1];
+
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_out_off_sq) {
+        r2inv = 1.0/rsq;
+		rinv = sqrt(r2inv);
+		r3inv = r2inv*rinv;
+        r6inv = r3inv*r3inv;
+        jtype = type[j];
+        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+        fpair = factor_lj*forcelj*r2inv;
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair *= 1.0 - rsw*rsw*(3.0 - 2.0*rsw);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2::compute_middle()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
+
+  double cut_in_off = cut_respa[0];
+  double cut_in_on = cut_respa[1];
+  double cut_out_on = cut_respa[2];
+  double cut_out_off = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
+        r2inv = 1.0/rsq;
+		rinv = sqrt(r2inv);
+		r3inv = r2inv*rinv;
+        r6inv = r3inv*r3inv;
+        jtype = type[j];
+        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+        fpair = factor_lj*forcelj*r2inv;
+        if (rsq < cut_in_on_sq) {
+          rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+          fpair *= rsw*rsw*(3.0 - 2.0*rsw);
+        }
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2::compute_outer(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  double cut_in_off = cut_respa[2];
+  double cut_in_on = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        if (rsq > cut_in_off_sq) {
+          r2inv = 1.0/rsq;
+		  rinv = sqrt(r2inv);
+		  r3inv = r2inv*rinv;
+          r6inv = r3inv*r3inv;
+          forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+          fpair = factor_lj*forcelj*r2inv;
+          if (rsq < cut_in_on_sq) {
+            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+            fpair *= rsw*rsw*(3.0 - 2.0*rsw);
+          }
+
+          f[i][0] += delx*fpair;
+          f[i][1] += dely*fpair;
+          f[i][2] += delz*fpair;
+          if (newton_pair || j < nlocal) {
+            f[j][0] -= delx*fpair;
+            f[j][1] -= dely*fpair;
+            f[j][2] -= delz*fpair;
+          }
+        }
+
+        if (eflag) {
+          r2inv = 1.0/rsq;
+		  rinv = sqrt(r2inv);
+		  r3inv = r2inv*rinv;
+          r6inv = r3inv*r3inv;
+          evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
+            offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (vflag) {
+          if (rsq <= cut_in_off_sq) {
+            r2inv = 1.0/rsq;
+			rinv = sqrt(r2inv);
+			r3inv = r2inv*rinv;
+            r6inv = r3inv*r3inv;
+            forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+            fpair = factor_lj*forcelj*r2inv;
+          } else if (rsq < cut_in_on_sq)
+            fpair = factor_lj*forcelj*r2inv;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+}
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJClass2::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(lj4,n+1,n+1,"pair:lj4");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJClass2::settings(int narg, char **arg)
+{
+  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
+
+  cut_global = force->numeric(FLERR,arg[0]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJClass2::coeff(int narg, char **arg)
+{
+  if (narg < 4 || narg > 5) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+
+  double cut_one = cut_global;
+  if (narg == 5) cut_one = force->numeric(FLERR,arg[4]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJClass2::init_style()
+{
+  // request regular or rRESPA neighbor list
+
+  int irequest;
+  int respa = 0;
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+  }
+
+  irequest = neighbor->request(this,instance_me);
+
+  if (respa >= 1) {
+    neighbor->requests[irequest]->respaouter = 1;
+    neighbor->requests[irequest]->respainner = 1;
+  }
+  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
+
+  // set rRESPA cutoffs
+
+  if (strstr(update->integrate_style,"respa") &&
+      ((Respa *) update->integrate)->level_inner >= 0)
+    cut_respa = ((Respa *) update->integrate)->cutoff;
+  else cut_respa = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJClass2::init_one(int i, int j)
+{
+  // always mix epsilon,sigma via sixthpower rules
+  // mix distance via user-defined rule
+
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = 2.0 * sqrt(epsilon[i][i]*epsilon[j][j]) *
+      pow(sigma[i][i],3.0) * pow(sigma[j][j],3.0) /
+      (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0));
+    sigma[i][j] =
+      pow((0.5 * (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0))),1.0/6.0);
+    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+  }
+
+  lj1[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
+  lj2[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+  lj3[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
+  lj4[i][j] = 3.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+
+  if (offset_flag && (cut[i][j] > 0.0)) {
+    double ratio = sigma[i][j] / cut[i][j];
+    offset[i][j] = epsilon[i][j] * (2.0*pow(ratio,9.0) - 3.0*pow(ratio,6.0));
+  } else offset[i][j] = 0.0;
+
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  lj4[j][i] = lj4[i][j];
+  offset[j][i] = offset[i][j];
+
+  // check interior rRESPA cutoff
+
+  if (cut_respa && cut[i][j] < cut_respa[3])
+    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double sig3 = sigma[i][j]*sigma[i][j]*sigma[i][j];
+    double sig6 = sig3*sig3;
+    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
+    double rc6 = rc3*rc3;
+    etail_ij = 2.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
+      sig6 * (sig3 - 3.0*rc3) / (3.0*rc6);
+    ptail_ij = 2.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
+      sig6 * (sig3 - 2.0*rc3) / rc6;
+  }
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJClass2::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&cut[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJClass2::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&cut[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJClass2::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJClass2::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJClass2::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g\n",i,epsilon[i][i],sigma[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJClass2::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],cut[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJClass2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+                            double /*factor_coul*/, double factor_lj,
+                            double &fforce)
+{
+  double r2inv,rinv,r3inv,r6inv,forcelj,philj;
+
+  r2inv = 1.0/rsq;
+  rinv = sqrt(r2inv);
+  r3inv = r2inv*rinv;
+  r6inv = r3inv*r3inv;
+  forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+  fforce = factor_lj*forcelj*r2inv;
+
+  philj = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
+    offset[itype][jtype];
+  return factor_lj*philj;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJClass2::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  return NULL;
+}
\ No newline at end of file
diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h
index 02a1f44ff7..47610c0d06 100644
--- a/src/CLASS2/pair_lj_class2.h
+++ b/src/CLASS2/pair_lj_class2.h
@@ -1,70 +1,72 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(lj/class2,PairLJClass2)
-
-#else
-
-#ifndef LMP_PAIR_LJ_CLASS2_H
-#define LMP_PAIR_LJ_CLASS2_H
-
-#include "pair.h"
-
-namespace LAMMPS_NS {
-
-class PairLJClass2 : public Pair {
- public:
-  PairLJClass2(class LAMMPS *);
-  virtual ~PairLJClass2();
-  virtual void compute(int, int);
-  virtual void settings(int, char **);
-  void coeff(int, char **);
-  virtual double init_one(int, int);
-  void write_restart(FILE *);
-  void read_restart(FILE *);
-  void write_restart_settings(FILE *);
-  void read_restart_settings(FILE *);
-  void write_data(FILE *);
-  void write_data_all(FILE *);
-  double single(int, int, int, int, double, double, double, double &);
-  void *extract(const char *, int &);
-
- protected:
-  double cut_global;
-  double **cut;
-  double **epsilon,**sigma;
-  double **lj1,**lj2,**lj3,**lj4,**offset;
-
-  virtual void allocate();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-*/
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/class2,PairLJClass2)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CLASS2_H
+#define LMP_PAIR_LJ_CLASS2_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairLJClass2 : public Pair {
+ public:
+  PairLJClass2(class LAMMPS *);
+  virtual ~PairLJClass2();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  void coeff(int, char **);
+  void init_style();
+  virtual double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+  void *extract(const char *, int &);
+
+  void compute_inner();
+  void compute_middle();
+  void compute_outer(int, int);
+
+ protected:
+  double cut_global;
+  double **cut;
+  double **epsilon,**sigma;
+  double **lj1,**lj2,**lj3,**lj4,**offset;
+  double *cut_respa;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+E: Illegal ... command
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+E: Incorrect args for pair coefficients
+Self-explanatory.  Check the input script or data file.
+E: Pair cutoff < Respa interior cutoff
+One or more pairwise cutoffs are too short to use with the specified
+rRESPA cutoffs.
+*/
\ No newline at end of file

From 4d7d3a5d530c7b847dd08ca62aa7d091a94e6139 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 13 Jun 2019 15:56:18 -0600
Subject: [PATCH 236/760] Switched algorithm for compute_yi to one based on
 zlist ordering

---
 src/SNAP/sna.cpp | 155 +++++++++++++++++++++++------------------------
 1 file changed, 76 insertions(+), 79 deletions(-)

diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index fd25d35677..ec545c51b2 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -398,13 +398,18 @@ void SNA::compute_zi()
 }
 
 /* ----------------------------------------------------------------------
-   compute Yi from Ui without storing Zi, looping over ylist
+   compute Yi from Ui without storing Zi, looping over zlist indices
 ------------------------------------------------------------------------- */
 
 void SNA::compute_yi(const double* beta)
 {
+  int j;
+  int jjz;
+  int jju;
+  double betaj;
+
   for(int j = 0; j <= twojmax; j++) {
-    int jju = idxu_block[j];
+    jju = idxu_block[j];
     for(int mb = 0; 2*mb <= j; mb++)
       for(int ma = 0; ma <= j; ma++) {
         ylist_r[jju] = 0.0;
@@ -413,93 +418,85 @@ void SNA::compute_yi(const double* beta)
       } // end loop over ma, mb
   } // end loop over j
 
-  for(int jjb = 0; jjb < idxb_max; jjb++) {
-    const int j1b = idxb[jjb].j1;
-    const int j2b = idxb[jjb].j2;
-    const int j3b = idxb[jjb].j;
+  int ma2, mb2;
+  for(int jjz = 0; jjz < idxz_max; jjz++) {
+    const int j1 = idxz[jjz].j1;
+    const int j2 = idxz[jjz].j2;
+    const int j = idxz[jjz].j;
+    const int ma1min = idxz[jjz].ma1min;
+    const int ma2max = idxz[jjz].ma2max;
+    const int na = idxz[jjz].na;
+    const int mb1min = idxz[jjz].mb1min;
+    const int mb2max = idxz[jjz].mb2max;
+    const int nb = idxz[jjz].nb;
 
-    compute_yterm(j1b,j2b,j3b,beta);
-    compute_yterm(j3b,j2b,j1b,beta);
-    compute_yterm(j3b,j1b,j2b,beta);
+    const double* cgblock = cglist + idxcg_block[j1][j2][j];
+    int mb = (2 * (mb1min+mb2max) - j1 - j2 + j) / 2;
+    int ma = (2 * (ma1min+ma2max) - j1 - j2 + j) / 2;
 
-  } // end loop over jjb
+    double ztmp_r = 0.0;
+    double ztmp_i = 0.0;
 
-}
+    int jju1 = idxu_block[j1] + (j1+1)*mb1min;
+    int jju2 = idxu_block[j2] + (j2+1)*mb2max;
+    int icgb = mb1min*(j2+1) + mb2max;
+    for(int ib = 0; ib < nb; ib++) {
 
-void SNA::compute_yterm(int j1, int j2, int j, const double* beta) {
-  double betaj;
+      double suma1_r = 0.0;
+      double suma1_i = 0.0;
 
-  int jju = idxu_block[j];
-  int jjz = idxz_block[j1][j2][j];
+      const double* u1_r = &ulisttot_r[jju1];
+      const double* u1_i = &ulisttot_i[jju1];
+      const double* u2_r = &ulisttot_r[jju2];
+      const double* u2_i = &ulisttot_i[jju2];
+
+      int ma1 = ma1min;
+      int ma2 = ma2max;
+      int icga = ma1min*(j2+1) + ma2max;
+
+      for(int ia = 0; ia < na; ia++) {
+        suma1_r += cgblock[icga] * (u1_r[ma1] * u2_r[ma2] - u1_i[ma1] * u2_i[ma2]);
+        suma1_i += cgblock[icga] * (u1_r[ma1] * u2_i[ma2] + u1_i[ma1] * u2_r[ma2]);
+        ma1++;
+        ma2--;
+        icga += j2;
+      } // end loop over ia
+
+      ztmp_r += cgblock[icgb] * suma1_r;
+      ztmp_i += cgblock[icgb] * suma1_i;
+      jju1 += j1+1;
+      jju2 -= j2+1;
+      icgb += j2;
+    } // end loop over ib
+
+    // apply to z(j1,j2,j,ma,mb) to unique element of y(j)
+    // find right y_list[jju] and beta[jjb] entries
+    // multiply and divide by j+1 factors
+    // account for multiplicity of 1, 2, or 3
+
+    const int jju = idxz[jjz].jju;
 
   // pick out right beta value
 
-  if (j >= j1) {
-    const int jjb = idxb_block[j1][j2][j];
-    betaj = beta[jjb];
-  } else if (j >= j2) {
-    const int jjb = idxb_block[j][j2][j1];
-    betaj = beta[jjb]*(j1+1)/(j+1.0);
-  } else {
-    const int jjb = idxb_block[j2][j][j1];
-    betaj = beta[jjb]*(j1+1)/(j+1.0);
-  }
+    if (j >= j1) {
+      const int jjb = idxb_block[j1][j2][j];
+      if (j1 == j) {
+        if (j2 == j) betaj = 3*beta[jjb];
+        else betaj = 2*beta[jjb];
+      } else betaj = beta[jjb]; 
+    } else if (j >= j2) {
+      const int jjb = idxb_block[j][j2][j1];
+      if (j2 == j) betaj = 2*beta[jjb]*(j1+1)/(j+1.0);
+      else betaj = beta[jjb]*(j1+1)/(j+1.0);
+    } else {
+      const int jjb = idxb_block[j2][j][j1];
+      betaj = beta[jjb]*(j1+1)/(j+1.0);
+    }
 
-  // can replace this with a single loop over jjz
+    ylist_r[jju] += betaj*ztmp_r;
+    ylist_i[jju] += betaj*ztmp_i;
 
-  for (int mb = 0; 2*mb <= j; mb++)
-    for (int ma = 0; ma <= j; ma++) {
-
-      const int ma1min = idxz[jjz].ma1min;
-      const int ma2max = idxz[jjz].ma2max;
-      const int na = idxz[jjz].na;
-      const int mb1min = idxz[jjz].mb1min;
-      const int mb2max = idxz[jjz].mb2max;
-      const int nb = idxz[jjz].nb;
-      
-      const double* cgblock = cglist + idxcg_block[j1][j2][j];
-
-      double ztmp_r = 0.0;
-      double ztmp_i = 0.0;
-
-      int jju1 = idxu_block[j1] + (j1+1)*mb1min;
-      int jju2 = idxu_block[j2] + (j2+1)*mb2max;
-      int icgb = mb1min*(j2+1) + mb2max;
-      for(int ib = 0; ib < nb; ib++) {
-
-        double suma1_r = 0.0;
-        double suma1_i = 0.0;
-
-        const double* u1_r = &ulisttot_r[jju1];
-        const double* u1_i = &ulisttot_i[jju1];
-        const double* u2_r = &ulisttot_r[jju2];
-        const double* u2_i = &ulisttot_i[jju2];
-
-        int ma1 = ma1min;
-        int ma2 = ma2max;
-        int icga = ma1min*(j2+1) + ma2max;
-          
-        for(int ia = 0; ia < na; ia++) {
-          suma1_r += cgblock[icga] * (u1_r[ma1] * u2_r[ma2] - u1_i[ma1] * u2_i[ma2]);
-          suma1_i += cgblock[icga] * (u1_r[ma1] * u2_i[ma2] + u1_i[ma1] * u2_r[ma2]);
-          ma1++;
-          ma2--;
-          icga += j2;
-        } // end loop over ia
-
-        ztmp_r += cgblock[icgb] * suma1_r;
-        ztmp_i += cgblock[icgb] * suma1_i;
-        jju1 += j1+1;
-        jju2 -= j2+1;
-        icgb += j2;
-      } // end loop over ib
-
-      // printf("jju betaj ztmp ylist %d %g %g %d %d %d %d %d\n",jju,betaj,ztmp_r,j1,j2,j,ma,mb);
-      ylist_r[jju] += betaj*ztmp_r;
-      ylist_i[jju] += betaj*ztmp_i;
-      jjz++;
-      jju++;
-    } // end loop over ma, mb
+  } // end loop over jjz
 }
 
 /* ----------------------------------------------------------------------

From e7116c8680934943ee8b8f513b70357a3e3a105c Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 14 Jun 2019 09:04:03 +0200
Subject: [PATCH 237/760] Update pair_class2.txt

Addition of a few lines in the documentation file
---
 doc/src/pair_class2.txt | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/doc/src/pair_class2.txt b/doc/src/pair_class2.txt
index 8d4aa48602..2d6b325fed 100644
--- a/doc/src/pair_class2.txt
+++ b/doc/src/pair_class2.txt
@@ -155,9 +155,12 @@ All of the lj/class2 pair styles write their information to "binary
 restart files"_restart.html, so pair_style and pair_coeff commands do
 not need to be specified in an input script that reads a restart file.
 
-All of the lj/class2 pair styles can only be used via the {pair}
-keyword of the "run_style respa"_run_style.html command.  They do not
-support the {inner}, {middle}, {outer} keywords.
+Only the {lj/class2} pair style support the use of the
+{inner}, {middle}, and {outer} keywords of the "run_style
+respa"_run_style.html command, meaning the pairwise forces can be
+partitioned by distance at different levels of the rRESPA hierarchy.
+The other styles only support the {pair} keyword of run_style respa.
+See the "run_style"_run_style.html command for details.
 
 [Restrictions:]
 

From 43e3c1520b21578be3501bf6a168f552ed58af56 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 14 Jun 2019 11:50:56 +0200
Subject: [PATCH 238/760] cleaning pair_lj_class2.h of windows line endings

removing DOS/Windows style CR/LF line endings
---
 src/CLASS2/pair_lj_class2.h | 145 ++++++++++++++++++------------------
 1 file changed, 73 insertions(+), 72 deletions(-)

diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h
index 47610c0d06..5bb2a1f0d9 100644
--- a/src/CLASS2/pair_lj_class2.h
+++ b/src/CLASS2/pair_lj_class2.h
@@ -1,72 +1,73 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(lj/class2,PairLJClass2)
-
-#else
-
-#ifndef LMP_PAIR_LJ_CLASS2_H
-#define LMP_PAIR_LJ_CLASS2_H
-
-#include "pair.h"
-
-namespace LAMMPS_NS {
-
-class PairLJClass2 : public Pair {
- public:
-  PairLJClass2(class LAMMPS *);
-  virtual ~PairLJClass2();
-  virtual void compute(int, int);
-  virtual void settings(int, char **);
-  void coeff(int, char **);
-  void init_style();
-  virtual double init_one(int, int);
-  void write_restart(FILE *);
-  void read_restart(FILE *);
-  void write_restart_settings(FILE *);
-  void read_restart_settings(FILE *);
-  void write_data(FILE *);
-  void write_data_all(FILE *);
-  double single(int, int, int, int, double, double, double, double &);
-  void *extract(const char *, int &);
-
-  void compute_inner();
-  void compute_middle();
-  void compute_outer(int, int);
-
- protected:
-  double cut_global;
-  double **cut;
-  double **epsilon,**sigma;
-  double **lj1,**lj2,**lj3,**lj4,**offset;
-  double *cut_respa;
-
-  virtual void allocate();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-E: Illegal ... command
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-E: Incorrect args for pair coefficients
-Self-explanatory.  Check the input script or data file.
-E: Pair cutoff < Respa interior cutoff
-One or more pairwise cutoffs are too short to use with the specified
-rRESPA cutoffs.
-*/
\ No newline at end of file
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/class2,PairLJClass2)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CLASS2_H
+#define LMP_PAIR_LJ_CLASS2_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairLJClass2 : public Pair {
+ public:
+  PairLJClass2(class LAMMPS *);
+  virtual ~PairLJClass2();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  void coeff(int, char **);
+  void init_style();
+  virtual double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+  void *extract(const char *, int &);
+
+  void compute_inner();
+  void compute_middle();
+  void compute_outer(int, int);
+
+ protected:
+  double cut_global;
+  double **cut;
+  double **epsilon,**sigma;
+  double **lj1,**lj2,**lj3,**lj4,**offset;
+  double *cut_respa;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+E: Illegal ... command
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+E: Incorrect args for pair coefficients
+Self-explanatory.  Check the input script or data file.
+E: Pair cutoff < Respa interior cutoff
+One or more pairwise cutoffs are too short to use with the specified
+rRESPA cutoffs.
+*/
+

From ac57b41b4dd478c1354c7999641ee9d282ccbf75 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 14 Jun 2019 07:13:06 -0400
Subject: [PATCH 239/760] fix line endings and missing EOL at end

---
 src/CLASS2/pair_lj_class2.cpp | 1422 ++++++++++++++++-----------------
 src/CLASS2/pair_lj_class2.h   |    1 -
 2 files changed, 711 insertions(+), 712 deletions(-)

diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp
index dc34f39655..60b988926a 100644
--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@@ -1,711 +1,711 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include "pair_lj_class2.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-/* ---------------------------------------------------------------------- */
-
-PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
-{
-  respa_enable = 1;
-  writedata = 1;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJClass2::~PairLJClass2()
-{
-  if (copymode) return;
-
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(offset);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJClass2::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-  ev_init(eflag,vflag);
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-        r2inv = 1.0/rsq;
-        rinv = sqrt(r2inv);
-        r3inv = r2inv*rinv;
-        r6inv = r3inv*r3inv;
-        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
-        fpair = factor_lj*forcelj*r2inv;
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-
-        if (eflag) {
-          evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
-            offset[itype][jtype];
-          evdwl *= factor_lj;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
-      }
-    }
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ----------------------------------------------------------------------
-*/
-
-void PairLJClass2::compute_inner()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum_inner;
-  ilist = list->ilist_inner;
-  numneigh = list->numneigh_inner;
-  firstneigh = list->firstneigh_inner;
-
-  double cut_out_on = cut_respa[0];
-  double cut_out_off = cut_respa[1];
-
-  double cut_out_diff = cut_out_off - cut_out_on;
-  double cut_out_on_sq = cut_out_on*cut_out_on;
-  double cut_out_off_sq = cut_out_off*cut_out_off;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      if (rsq < cut_out_off_sq) {
-        r2inv = 1.0/rsq;
-		rinv = sqrt(r2inv);
-		r3inv = r2inv*rinv;
-        r6inv = r3inv*r3inv;
-        jtype = type[j];
-        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
-        fpair = factor_lj*forcelj*r2inv;
-        if (rsq > cut_out_on_sq) {
-          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
-          fpair *= 1.0 - rsw*rsw*(3.0 - 2.0*rsw);
-        }
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJClass2::compute_middle()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum_middle;
-  ilist = list->ilist_middle;
-  numneigh = list->numneigh_middle;
-  firstneigh = list->firstneigh_middle;
-
-  double cut_in_off = cut_respa[0];
-  double cut_in_on = cut_respa[1];
-  double cut_out_on = cut_respa[2];
-  double cut_out_off = cut_respa[3];
-
-  double cut_in_diff = cut_in_on - cut_in_off;
-  double cut_out_diff = cut_out_off - cut_out_on;
-  double cut_in_off_sq = cut_in_off*cut_in_off;
-  double cut_in_on_sq = cut_in_on*cut_in_on;
-  double cut_out_on_sq = cut_out_on*cut_out_on;
-  double cut_out_off_sq = cut_out_off*cut_out_off;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
-        r2inv = 1.0/rsq;
-		rinv = sqrt(r2inv);
-		r3inv = r2inv*rinv;
-        r6inv = r3inv*r3inv;
-        jtype = type[j];
-        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
-        fpair = factor_lj*forcelj*r2inv;
-        if (rsq < cut_in_on_sq) {
-          rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
-          fpair *= rsw*rsw*(3.0 - 2.0*rsw);
-        }
-        if (rsq > cut_out_on_sq) {
-          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
-          fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
-        }
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJClass2::compute_outer(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-  ev_init(eflag,vflag);
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  double cut_in_off = cut_respa[2];
-  double cut_in_on = cut_respa[3];
-
-  double cut_in_diff = cut_in_on - cut_in_off;
-  double cut_in_off_sq = cut_in_off*cut_in_off;
-  double cut_in_on_sq = cut_in_on*cut_in_on;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-        if (rsq > cut_in_off_sq) {
-          r2inv = 1.0/rsq;
-		  rinv = sqrt(r2inv);
-		  r3inv = r2inv*rinv;
-          r6inv = r3inv*r3inv;
-          forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
-          fpair = factor_lj*forcelj*r2inv;
-          if (rsq < cut_in_on_sq) {
-            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
-            fpair *= rsw*rsw*(3.0 - 2.0*rsw);
-          }
-
-          f[i][0] += delx*fpair;
-          f[i][1] += dely*fpair;
-          f[i][2] += delz*fpair;
-          if (newton_pair || j < nlocal) {
-            f[j][0] -= delx*fpair;
-            f[j][1] -= dely*fpair;
-            f[j][2] -= delz*fpair;
-          }
-        }
-
-        if (eflag) {
-          r2inv = 1.0/rsq;
-		  rinv = sqrt(r2inv);
-		  r3inv = r2inv*rinv;
-          r6inv = r3inv*r3inv;
-          evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
-            offset[itype][jtype];
-          evdwl *= factor_lj;
-        }
-
-        if (vflag) {
-          if (rsq <= cut_in_off_sq) {
-            r2inv = 1.0/rsq;
-			rinv = sqrt(r2inv);
-			r3inv = r2inv*rinv;
-            r6inv = r3inv*r3inv;
-            forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
-            fpair = factor_lj*forcelj*r2inv;
-          } else if (rsq < cut_in_on_sq)
-            fpair = factor_lj*forcelj*r2inv;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
-      }
-    }
-  }
-}
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJClass2::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
-  memory->create(cut,n+1,n+1,"pair:cut");
-  memory->create(epsilon,n+1,n+1,"pair:epsilon");
-  memory->create(sigma,n+1,n+1,"pair:sigma");
-  memory->create(lj1,n+1,n+1,"pair:lj1");
-  memory->create(lj2,n+1,n+1,"pair:lj2");
-  memory->create(lj3,n+1,n+1,"pair:lj3");
-  memory->create(lj4,n+1,n+1,"pair:lj4");
-  memory->create(offset,n+1,n+1,"pair:offset");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairLJClass2::settings(int narg, char **arg)
-{
-  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
-
-  cut_global = force->numeric(FLERR,arg[0]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i; j <= atom->ntypes; j++)
-        if (setflag[i][j]) cut[i][j] = cut_global;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJClass2::coeff(int narg, char **arg)
-{
-  if (narg < 4 || narg > 5) error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
-
-  double epsilon_one = force->numeric(FLERR,arg[2]);
-  double sigma_one = force->numeric(FLERR,arg[3]);
-
-  double cut_one = cut_global;
-  if (narg == 5) cut_one = force->numeric(FLERR,arg[4]);
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      epsilon[i][j] = epsilon_one;
-      sigma[i][j] = sigma_one;
-      cut[i][j] = cut_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairLJClass2::init_style()
-{
-  // request regular or rRESPA neighbor list
-
-  int irequest;
-  int respa = 0;
-
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
-    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-  }
-
-  irequest = neighbor->request(this,instance_me);
-
-  if (respa >= 1) {
-    neighbor->requests[irequest]->respaouter = 1;
-    neighbor->requests[irequest]->respainner = 1;
-  }
-  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
-
-  // set rRESPA cutoffs
-
-  if (strstr(update->integrate_style,"respa") &&
-      ((Respa *) update->integrate)->level_inner >= 0)
-    cut_respa = ((Respa *) update->integrate)->cutoff;
-  else cut_respa = NULL;
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJClass2::init_one(int i, int j)
-{
-  // always mix epsilon,sigma via sixthpower rules
-  // mix distance via user-defined rule
-
-  if (setflag[i][j] == 0) {
-    epsilon[i][j] = 2.0 * sqrt(epsilon[i][i]*epsilon[j][j]) *
-      pow(sigma[i][i],3.0) * pow(sigma[j][j],3.0) /
-      (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0));
-    sigma[i][j] =
-      pow((0.5 * (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0))),1.0/6.0);
-    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
-  }
-
-  lj1[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
-  lj2[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
-  lj3[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
-  lj4[i][j] = 3.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
-
-  if (offset_flag && (cut[i][j] > 0.0)) {
-    double ratio = sigma[i][j] / cut[i][j];
-    offset[i][j] = epsilon[i][j] * (2.0*pow(ratio,9.0) - 3.0*pow(ratio,6.0));
-  } else offset[i][j] = 0.0;
-
-  lj1[j][i] = lj1[i][j];
-  lj2[j][i] = lj2[i][j];
-  lj3[j][i] = lj3[i][j];
-  lj4[j][i] = lj4[i][j];
-  offset[j][i] = offset[i][j];
-
-  // check interior rRESPA cutoff
-
-  if (cut_respa && cut[i][j] < cut_respa[3])
-    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
-
-  // compute I,J contribution to long-range tail correction
-  // count total # of atoms of type I and J via Allreduce
-
-  if (tail_flag) {
-    int *type = atom->type;
-    int nlocal = atom->nlocal;
-
-    double count[2],all[2];
-    count[0] = count[1] = 0.0;
-    for (int k = 0; k < nlocal; k++) {
-      if (type[k] == i) count[0] += 1.0;
-      if (type[k] == j) count[1] += 1.0;
-    }
-    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
-
-    double sig3 = sigma[i][j]*sigma[i][j]*sigma[i][j];
-    double sig6 = sig3*sig3;
-    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
-    double rc6 = rc3*rc3;
-    etail_ij = 2.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
-      sig6 * (sig3 - 3.0*rc3) / (3.0*rc6);
-    ptail_ij = 2.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
-      sig6 * (sig3 - 2.0*rc3) / rc6;
-  }
-
-  return cut[i][j];
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJClass2::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-
-  int i,j;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
-      if (setflag[i][j]) {
-        fwrite(&epsilon[i][j],sizeof(double),1,fp);
-        fwrite(&sigma[i][j],sizeof(double),1,fp);
-        fwrite(&cut[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJClass2::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-  allocate();
-
-  int i,j;
-  int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
-      if (setflag[i][j]) {
-        if (me == 0) {
-          fread(&epsilon[i][j],sizeof(double),1,fp);
-          fread(&sigma[i][j],sizeof(double),1,fp);
-          fread(&cut[i][j],sizeof(double),1,fp);
-        }
-        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJClass2::write_restart_settings(FILE *fp)
-{
-  fwrite(&cut_global,sizeof(double),1,fp);
-  fwrite(&offset_flag,sizeof(int),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
-  fwrite(&tail_flag,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJClass2::read_restart_settings(FILE *fp)
-{
-  int me = comm->me;
-  if (me == 0) {
-    fread(&cut_global,sizeof(double),1,fp);
-    fread(&offset_flag,sizeof(int),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
-    fread(&tail_flag,sizeof(int),1,fp);
-  }
-  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
-}
-
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to data file
-------------------------------------------------------------------------- */
-
-void PairLJClass2::write_data(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g %g\n",i,epsilon[i][i],sigma[i][i]);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes all pairs to data file
-------------------------------------------------------------------------- */
-
-void PairLJClass2::write_data_all(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    for (int j = i; j <= atom->ntypes; j++)
-      fprintf(fp,"%d %d %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],cut[i][j]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJClass2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
-                            double /*factor_coul*/, double factor_lj,
-                            double &fforce)
-{
-  double r2inv,rinv,r3inv,r6inv,forcelj,philj;
-
-  r2inv = 1.0/rsq;
-  rinv = sqrt(r2inv);
-  r3inv = r2inv*rinv;
-  r6inv = r3inv*r3inv;
-  forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
-  fforce = factor_lj*forcelj*r2inv;
-
-  philj = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
-    offset[itype][jtype];
-  return factor_lj*philj;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *PairLJClass2::extract(const char *str, int &dim)
-{
-  dim = 2;
-  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
-  if (strcmp(str,"sigma") == 0) return (void *) sigma;
-  return NULL;
-}
\ No newline at end of file
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_lj_class2.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
+{
+  respa_enable = 1;
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJClass2::~PairLJClass2()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0/rsq;
+        rinv = sqrt(r2inv);
+        r3inv = r2inv*rinv;
+        r6inv = r3inv*r3inv;
+        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+        fpair = factor_lj*forcelj*r2inv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
+            offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+*/
+
+void PairLJClass2::compute_inner()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
+
+  double cut_out_on = cut_respa[0];
+  double cut_out_off = cut_respa[1];
+
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_out_off_sq) {
+        r2inv = 1.0/rsq;
+		rinv = sqrt(r2inv);
+		r3inv = r2inv*rinv;
+        r6inv = r3inv*r3inv;
+        jtype = type[j];
+        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+        fpair = factor_lj*forcelj*r2inv;
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair *= 1.0 - rsw*rsw*(3.0 - 2.0*rsw);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2::compute_middle()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
+
+  double cut_in_off = cut_respa[0];
+  double cut_in_on = cut_respa[1];
+  double cut_out_on = cut_respa[2];
+  double cut_out_off = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
+        r2inv = 1.0/rsq;
+		rinv = sqrt(r2inv);
+		r3inv = r2inv*rinv;
+        r6inv = r3inv*r3inv;
+        jtype = type[j];
+        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+        fpair = factor_lj*forcelj*r2inv;
+        if (rsq < cut_in_on_sq) {
+          rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+          fpair *= rsw*rsw*(3.0 - 2.0*rsw);
+        }
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2::compute_outer(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  double cut_in_off = cut_respa[2];
+  double cut_in_on = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        if (rsq > cut_in_off_sq) {
+          r2inv = 1.0/rsq;
+		  rinv = sqrt(r2inv);
+		  r3inv = r2inv*rinv;
+          r6inv = r3inv*r3inv;
+          forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+          fpair = factor_lj*forcelj*r2inv;
+          if (rsq < cut_in_on_sq) {
+            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+            fpair *= rsw*rsw*(3.0 - 2.0*rsw);
+          }
+
+          f[i][0] += delx*fpair;
+          f[i][1] += dely*fpair;
+          f[i][2] += delz*fpair;
+          if (newton_pair || j < nlocal) {
+            f[j][0] -= delx*fpair;
+            f[j][1] -= dely*fpair;
+            f[j][2] -= delz*fpair;
+          }
+        }
+
+        if (eflag) {
+          r2inv = 1.0/rsq;
+		  rinv = sqrt(r2inv);
+		  r3inv = r2inv*rinv;
+          r6inv = r3inv*r3inv;
+          evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
+            offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (vflag) {
+          if (rsq <= cut_in_off_sq) {
+            r2inv = 1.0/rsq;
+			rinv = sqrt(r2inv);
+			r3inv = r2inv*rinv;
+            r6inv = r3inv*r3inv;
+            forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+            fpair = factor_lj*forcelj*r2inv;
+          } else if (rsq < cut_in_on_sq)
+            fpair = factor_lj*forcelj*r2inv;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+}
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJClass2::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(lj4,n+1,n+1,"pair:lj4");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJClass2::settings(int narg, char **arg)
+{
+  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
+
+  cut_global = force->numeric(FLERR,arg[0]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJClass2::coeff(int narg, char **arg)
+{
+  if (narg < 4 || narg > 5) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+
+  double cut_one = cut_global;
+  if (narg == 5) cut_one = force->numeric(FLERR,arg[4]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJClass2::init_style()
+{
+  // request regular or rRESPA neighbor list
+
+  int irequest;
+  int respa = 0;
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+  }
+
+  irequest = neighbor->request(this,instance_me);
+
+  if (respa >= 1) {
+    neighbor->requests[irequest]->respaouter = 1;
+    neighbor->requests[irequest]->respainner = 1;
+  }
+  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
+
+  // set rRESPA cutoffs
+
+  if (strstr(update->integrate_style,"respa") &&
+      ((Respa *) update->integrate)->level_inner >= 0)
+    cut_respa = ((Respa *) update->integrate)->cutoff;
+  else cut_respa = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJClass2::init_one(int i, int j)
+{
+  // always mix epsilon,sigma via sixthpower rules
+  // mix distance via user-defined rule
+
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = 2.0 * sqrt(epsilon[i][i]*epsilon[j][j]) *
+      pow(sigma[i][i],3.0) * pow(sigma[j][j],3.0) /
+      (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0));
+    sigma[i][j] =
+      pow((0.5 * (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0))),1.0/6.0);
+    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+  }
+
+  lj1[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
+  lj2[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+  lj3[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
+  lj4[i][j] = 3.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+
+  if (offset_flag && (cut[i][j] > 0.0)) {
+    double ratio = sigma[i][j] / cut[i][j];
+    offset[i][j] = epsilon[i][j] * (2.0*pow(ratio,9.0) - 3.0*pow(ratio,6.0));
+  } else offset[i][j] = 0.0;
+
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  lj4[j][i] = lj4[i][j];
+  offset[j][i] = offset[i][j];
+
+  // check interior rRESPA cutoff
+
+  if (cut_respa && cut[i][j] < cut_respa[3])
+    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double sig3 = sigma[i][j]*sigma[i][j]*sigma[i][j];
+    double sig6 = sig3*sig3;
+    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
+    double rc6 = rc3*rc3;
+    etail_ij = 2.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
+      sig6 * (sig3 - 3.0*rc3) / (3.0*rc6);
+    ptail_ij = 2.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
+      sig6 * (sig3 - 2.0*rc3) / rc6;
+  }
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJClass2::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&cut[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJClass2::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&cut[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJClass2::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJClass2::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJClass2::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g\n",i,epsilon[i][i],sigma[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJClass2::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],cut[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJClass2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+                            double /*factor_coul*/, double factor_lj,
+                            double &fforce)
+{
+  double r2inv,rinv,r3inv,r6inv,forcelj,philj;
+
+  r2inv = 1.0/rsq;
+  rinv = sqrt(r2inv);
+  r3inv = r2inv*rinv;
+  r6inv = r3inv*r3inv;
+  forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+  fforce = factor_lj*forcelj*r2inv;
+
+  philj = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
+    offset[itype][jtype];
+  return factor_lj*philj;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJClass2::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  return NULL;
+}
diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h
index 5bb2a1f0d9..7680498a07 100644
--- a/src/CLASS2/pair_lj_class2.h
+++ b/src/CLASS2/pair_lj_class2.h
@@ -70,4 +70,3 @@ E: Pair cutoff < Respa interior cutoff
 One or more pairwise cutoffs are too short to use with the specified
 rRESPA cutoffs.
 */
-

From 7fab12c36f847efddd6d6e6c0d1939c0036be0eb Mon Sep 17 00:00:00 2001
From: Julien Devemy <julien.devemy@uca.fr>
Date: Fri, 14 Jun 2019 16:53:26 +0200
Subject: [PATCH 240/760] Add keyword hybridpair for compute_pressure only on a
 certain pair of a hybrid pair

---
 src/compute_pressure.cpp | 17 +++++++++++++++++
 src/compute_pressure.h   |  1 +
 src/pair_hybrid.h        |  1 +
 3 files changed, 19 insertions(+)

diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index dde02a5aed..8381e04fa8 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -22,6 +22,7 @@
 #include "fix.h"
 #include "force.h"
 #include "pair.h"
+#include "pair_hybrid.h"
 #include "bond.h"
 #include "angle.h"
 #include "dihedral.h"
@@ -66,6 +67,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
 
   // process optional args
 
+  hybridpairflag = 0;
   if (narg == 4) {
     keflag = 1;
     pairflag = 1;
@@ -79,6 +81,8 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
     int iarg = 4;
     while (iarg < narg) {
       if (strcmp(arg[iarg],"ke") == 0) keflag = 1;
+      else if (strcmp(arg[iarg],"hybridpair") == 0) 
+        hybridpairflag = force->inumeric(FLERR, arg[++iarg]);
       else if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
       else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1;
       else if (strcmp(arg[iarg],"angle") == 0) angleflag = 1;
@@ -140,6 +144,12 @@ void ComputePressure::init()
   nvirial = 0;
   vptr = NULL;
 
+  if (hybridpairflag > 0 && force->pair) {
+    if (strstr(force->pair_style, "hybrid")) {
+      PairHybrid *ph = (PairHybrid *) force->pair;
+      if (hybridpairflag <= ph->nstyles) nvirial++;
+    }
+  }
   if (pairflag && force->pair) nvirial++;
   if (bondflag && atom->molecular && force->bond) nvirial++;
   if (angleflag && atom->molecular && force->angle) nvirial++;
@@ -152,6 +162,13 @@ void ComputePressure::init()
   if (nvirial) {
     vptr = new double*[nvirial];
     nvirial = 0;
+    if (hybridpairflag > 0 && force->pair) {
+      if (strstr(force->pair_style, "hybrid")) {
+        PairHybrid *ph = (PairHybrid *) force->pair;
+        if (hybridpairflag <= ph->nstyles)
+          vptr[nvirial++] = ph->styles[hybridpairflag-1]->virial;
+      }
+    }
     if (pairflag && force->pair) vptr[nvirial++] = force->pair->virial;
     if (bondflag && force->bond) vptr[nvirial++] = force->bond->virial;
     if (angleflag && force->angle) vptr[nvirial++] = force->angle->virial;
diff --git a/src/compute_pressure.h b/src/compute_pressure.h
index a59a64e634..3259377bd8 100644
--- a/src/compute_pressure.h
+++ b/src/compute_pressure.h
@@ -41,6 +41,7 @@ class ComputePressure : public Compute {
   Compute *temperature;
   char *id_temp;
   double virial[6];
+  int hybridpairflag;
   int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
   int fixflag,kspaceflag;
 
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index e313e16f18..1e0130ba3d 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -33,6 +33,7 @@ class PairHybrid : public Pair {
   friend class Respa;
   friend class Info;
   friend class PairDeprecated;
+  friend class ComputePressure;
  public:
   PairHybrid(class LAMMPS *);
   virtual ~PairHybrid();

From db3de8a31bbf16063cf19b6e71939aa933cbeb39 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Fri, 14 Jun 2019 13:48:31 -0400
Subject: [PATCH 241/760] rename Pair::single to single2nd

---
 src/USER-HMA/compute_hma.cpp  | 2 +-
 src/pair.h                    | 2 +-
 src/pair_lj_smooth_linear.cpp | 2 +-
 src/pair_lj_smooth_linear.h   | 2 +-
 4 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp
index 8edff5aa59..75ba335879 100644
--- a/src/USER-HMA/compute_hma.cpp
+++ b/src/USER-HMA/compute_hma.cpp
@@ -318,7 +318,7 @@ void ComputeHMA::compute_vector()
           if (rsq < cutsq[itype][jtype]) {
             double* jdr = deltaR[j];
             double fforce, d2u[6];
-            force->pair->single2(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u);
+            force->pair->single2nd(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u);
             int m = 0;
             for (int k=0; k<3; k++) {
               double a = fac;
diff --git a/src/pair.h b/src/pair.h
index 3947f4cd81..ae5bebf23a 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -149,7 +149,7 @@ class Pair : protected Pointers {
 
   void pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]);
 
-  virtual double single2(int, int, int, int,
+  virtual double single2nd(int, int, int, int,
                         double, double[3], double, double,
                         double& fforce, double d2u[6]) {
     fforce = 0.0;
diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp
index d2bb6a1cc4..57f72dc28e 100644
--- a/src/pair_lj_smooth_linear.cpp
+++ b/src/pair_lj_smooth_linear.cpp
@@ -347,7 +347,7 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype,
   return factor_lj*philj;
 }
 
-double PairLJSmoothLinear::single2(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+double PairLJSmoothLinear::single2nd(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
                          double delr[3], double factor_coul, double factor_lj,
                          double &fforce, double d2u[6])
 {
diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h
index 9cee9f2951..a43cbc23e2 100644
--- a/src/pair_lj_smooth_linear.h
+++ b/src/pair_lj_smooth_linear.h
@@ -38,7 +38,7 @@ class PairLJSmoothLinear : public Pair {
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
   double single(int, int, int, int, double, double, double, double &);
-  double single2(int, int, int, int, double, double[3], double, double, double&, double[6]);
+  double single2nd(int, int, int, int, double, double[3], double, double, double&, double[6]);
 
  protected:
   double cut_global;

From 3611cfdaf8c153750ce8cc45ac239c1145eb0a2b Mon Sep 17 00:00:00 2001
From: mkanski <michal.kanski@live.com>
Date: Fri, 14 Jun 2019 19:58:31 +0200
Subject: [PATCH 242/760] All styles support setting molecules' orientation

---
 doc/src/create_atoms.txt |  5 ++---
 src/create_atoms.cpp     | 10 ++++++----
 2 files changed, 8 insertions(+), 7 deletions(-)

diff --git a/doc/src/create_atoms.txt b/doc/src/create_atoms.txt
index d80e2d45f1..e673849793 100644
--- a/doc/src/create_atoms.txt
+++ b/doc/src/create_atoms.txt
@@ -242,9 +242,8 @@ write_dump      all atom sinusoid.lammpstrj :pre
 
 :c,image(JPG/sinusoid_small.jpg,JPG/sinusoid.jpg)
 
-The {rotate} keyword can only be used with the {single} style and
-when adding a single molecule. It allows to specify the orientation
-at which the molecule is inserted.  The axis of rotation is
+The {rotate} keyword allows to specify the orientation
+at which molecules are inserted.  The axis of rotation is
 determined by the rotation vector (Rx,Ry,Rz) that goes through the
 insertion point.  The specified {theta} determines the angle of
 rotation around that axis.  Note that the direction of rotation for
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 52e4256fca..8869171115 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -176,8 +176,6 @@ void CreateAtoms::command(int narg, char **arg)
       } else error->all(FLERR,"Illegal create_atoms command");
       iarg += 3;
     } else if (strcmp(arg[iarg],"rotate") == 0) {
-      if (style != SINGLE)
-        error->all(FLERR,"Cannot use create_atoms rotate unless single style");
       if (iarg+5 > narg) error->all(FLERR,"Illegal create_atoms command");
       double thetaone;
       double axisone[3];
@@ -678,7 +676,9 @@ void CreateAtoms::add_random()
         coord[1] >= sublo[1] && coord[1] < subhi[1] &&
         coord[2] >= sublo[2] && coord[2] < subhi[2]) {
       if (mode == ATOM) atom->avec->create_atom(ntype,xone);
-      else add_molecule(xone);
+      else if (quatone[0] == 0 && quatone[1] == 0 && quatone[2] == 0)
+        add_molecule(xone);
+      else add_molecule(xone, quatone);
     }
   }
 
@@ -832,7 +832,9 @@ void CreateAtoms::add_lattice()
           // add the atom or entire molecule to my list of atoms
 
           if (mode == ATOM) atom->avec->create_atom(basistype[m],x);
-          else add_molecule(x);
+          else if (quatone[0] == 0 && quatone[1] == 0 && quatone[2] == 0)
+            add_molecule(x);
+          else add_molecule(x,quatone);
         }
       }
     }

From 343bc728e205f9e33a739aac149c087faec093ee Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Fri, 14 Jun 2019 14:11:15 -0400
Subject: [PATCH 243/760] Cleanup: s/fix/compute/ and properly increment
 size_vector

---
 src/USER-HMA/compute_hma.cpp | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp
index 75ba335879..9f6a976332 100644
--- a/src/USER-HMA/compute_hma.cpp
+++ b/src/USER-HMA/compute_hma.cpp
@@ -107,13 +107,15 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) :
       if (computeU>-1) continue;
       computeU = size_vector;
       extlist[size_vector] = 1;
+      size_vector++;
     }
     else if (!strcmp(arg[iarg], "p")) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix hma command");
+      if (iarg+2 > narg) error->all(FLERR,"Illegal compute hma command");
       if (computeP>-1) continue;
       computeP = size_vector;
       deltaPcap = force->numeric(FLERR, arg[iarg+1]);
       extlist[size_vector] = 0;
+      size_vector++;
       iarg++;
     }
     else if (!strcmp(arg[iarg], "cv")) {
@@ -121,18 +123,19 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) :
       computeCv = size_vector;
       comm_forward = 3;
       extlist[size_vector] = 1;
+      size_vector++;
     }
     else if (!strcmp(arg[iarg], "anharmonic")) {
       // the first time we're called, we'll grab lattice pressure and energy
       returnAnharmonic = -1;
     }
     else {
-      error->all(FLERR,"Illegal fix hma command");
+      error->all(FLERR,"Illegal compute hma command");
     }
   }
 
   if (size_vector == 0) {
-    error->all(FLERR,"Illegal fix hma command");
+    error->all(FLERR,"Illegal compute hma command");
   }
   if (size_vector<3) {
     memory->grow(extlist, size_vector, "hma:extlist");

From 622cfd571818edc57f1b91443ed38c49f2c24e73 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Fri, 14 Jun 2019 14:12:09 -0400
Subject: [PATCH 244/760] Add single2nd_enable flag for Pair

---
 src/USER-HMA/compute_hma.cpp  | 7 +++++++
 src/pair.cpp                  | 1 +
 src/pair.h                    | 1 +
 src/pair_lj_smooth_linear.cpp | 4 +++-
 4 files changed, 12 insertions(+), 1 deletion(-)

diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp
index 9f6a976332..bedcda769d 100644
--- a/src/USER-HMA/compute_hma.cpp
+++ b/src/USER-HMA/compute_hma.cpp
@@ -169,6 +169,13 @@ ComputeHMA::~ComputeHMA()
 /* ---------------------------------------------------------------------- */
 
 void ComputeHMA::init() {
+  if (computeCv>-1) {
+    if (force->pair == NULL)
+      error->all(FLERR,"No pair style is defined for compute hma cv");
+    if (force->pair->single_enable == 0)
+      error->all(FLERR,"Pair style does not support compute hma cv");
+  }
+
   int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0; 
   neighbor->requests[irequest]->compute = 1; 
diff --git a/src/pair.cpp b/src/pair.cpp
index 15efa62c59..448df7f511 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -60,6 +60,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   comm_forward = comm_reverse = comm_reverse_off = 0;
 
   single_enable = 1;
+  single2nd_enable = 0;
   restartinfo = 1;
   respa_enable = 0;
   one_coeff = 0;
diff --git a/src/pair.h b/src/pair.h
index ae5bebf23a..d831e3010e 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -46,6 +46,7 @@ class Pair : protected Pointers {
   int comm_reverse_off;          // size of reverse comm even if newton off
 
   int single_enable;             // 1 if single() routine exists
+  int single2nd_enable;          // 1 if single2nd() routine exists
   int restartinfo;               // 1 if pair style writes restart info
   int respa_enable;              // 1 if inner/middle/outer rRESPA routines
   int one_coeff;                 // 1 if allows only one coeff * * call
diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp
index 57f72dc28e..0aa19570f2 100644
--- a/src/pair_lj_smooth_linear.cpp
+++ b/src/pair_lj_smooth_linear.cpp
@@ -30,7 +30,9 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) {}
+PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) {
+  single2nd_enable = 1;
+}
 
 /* ---------------------------------------------------------------------- */
 

From e73b34a5b1fe9937b87e58b62dd20500d6a87a3e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 14 Jun 2019 15:46:28 -0400
Subject: [PATCH 245/760] do not run tally callback setup multiple times per
 time step

---
 src/USER-TALLY/README                      | 2 +-
 src/USER-TALLY/compute_force_tally.cpp     | 5 +++++
 src/USER-TALLY/compute_heat_flux_tally.cpp | 5 +++++
 src/USER-TALLY/compute_pe_mol_tally.cpp    | 5 +++++
 src/USER-TALLY/compute_pe_tally.cpp        | 5 +++++
 src/USER-TALLY/compute_stress_tally.cpp    | 5 +++++
 6 files changed, 26 insertions(+), 1 deletion(-)

diff --git a/src/USER-TALLY/README b/src/USER-TALLY/README
index 5f073b4d67..2167c72eb5 100644
--- a/src/USER-TALLY/README
+++ b/src/USER-TALLY/README
@@ -21,7 +21,7 @@ The person who created this package is Axel Kohlmeyer (akohlmey@gmail.com)
 at Temple University with a little help and inspiration from
 Loris Ercole (SISSA/ISAS Trieste), who contributed compute heat/flux/tally.
 
-Additional contributed compute style for this package are welcome.
+Additional contributed compute styles for this package are welcome.
 Please contact Axel, if you have questions about the implementation.
 
 
diff --git a/src/USER-TALLY/compute_force_tally.cpp b/src/USER-TALLY/compute_force_tally.cpp
index 0ec1d332a4..69f0db0b23 100644
--- a/src/USER-TALLY/compute_force_tally.cpp
+++ b/src/USER-TALLY/compute_force_tally.cpp
@@ -85,6 +85,11 @@ void ComputeForceTally::init()
 
 void ComputeForceTally::pair_setup_callback(int, int)
 {
+  // run setup only once per time step.
+  // we may be called from multiple pair styles
+
+  if (did_setup == update->ntimestep) return;
+
   const int ntotal = atom->nlocal + atom->nghost;
 
   // grow per-atom storage, if needed
diff --git a/src/USER-TALLY/compute_heat_flux_tally.cpp b/src/USER-TALLY/compute_heat_flux_tally.cpp
index f8db92a730..0f7979d7ed 100644
--- a/src/USER-TALLY/compute_heat_flux_tally.cpp
+++ b/src/USER-TALLY/compute_heat_flux_tally.cpp
@@ -87,6 +87,11 @@ void ComputeHeatFluxTally::init()
 /* ---------------------------------------------------------------------- */
 void ComputeHeatFluxTally::pair_setup_callback(int, int)
 {
+  // run setup only once per time step.
+  // we may be called from multiple pair styles
+
+  if (did_setup == update->ntimestep) return;
+
   const int ntotal = atom->nlocal + atom->nghost;
 
   // grow per-atom storage, if needed
diff --git a/src/USER-TALLY/compute_pe_mol_tally.cpp b/src/USER-TALLY/compute_pe_mol_tally.cpp
index 264ddca270..bb0ff89b9e 100644
--- a/src/USER-TALLY/compute_pe_mol_tally.cpp
+++ b/src/USER-TALLY/compute_pe_mol_tally.cpp
@@ -82,6 +82,11 @@ void ComputePEMolTally::init()
 
 void ComputePEMolTally::pair_setup_callback(int, int)
 {
+  // run setup only once per time step.
+  // we may be called from multiple pair styles
+
+  if (did_setup == update->ntimestep) return;
+
   etotal[0] = etotal[1] = etotal[2] = etotal[3] = 0.0;
   did_setup = update->ntimestep;
 }
diff --git a/src/USER-TALLY/compute_pe_tally.cpp b/src/USER-TALLY/compute_pe_tally.cpp
index 3031915ebe..de678f59b8 100644
--- a/src/USER-TALLY/compute_pe_tally.cpp
+++ b/src/USER-TALLY/compute_pe_tally.cpp
@@ -84,6 +84,11 @@ void ComputePETally::init()
 
 void ComputePETally::pair_setup_callback(int, int)
 {
+  // run setup only once per time step.
+  // we may be called from multiple pair styles
+
+  if (did_setup == update->ntimestep) return;
+
   const int ntotal = atom->nlocal + atom->nghost;
 
   // grow per-atom storage, if needed
diff --git a/src/USER-TALLY/compute_stress_tally.cpp b/src/USER-TALLY/compute_stress_tally.cpp
index 8ed40ae8e2..d769b61d9a 100644
--- a/src/USER-TALLY/compute_stress_tally.cpp
+++ b/src/USER-TALLY/compute_stress_tally.cpp
@@ -87,6 +87,11 @@ void ComputeStressTally::init()
 
 void ComputeStressTally::pair_setup_callback(int, int)
 {
+  // run setup only once per time step.
+  // we may be called from multiple pair styles
+
+  if (did_setup == update->ntimestep) return;
+
   const int ntotal = atom->nlocal + atom->nghost;
 
   // grow per-atom storage, if needed

From 98d9a9a4d2ae8f2cb78ebb069b299f9d3f152e12 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sun, 16 Jun 2019 16:09:32 +0100
Subject: [PATCH 246/760] Added call to PLUMED with setStopFlag so that PLUMED
 can stop LAMMPS if it needs to.  This would be needed if you were computing
 committors for example

---
 src/USER-PLUMED/fix_plumed.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp
index 9921747b22..127c22964a 100644
--- a/src/USER-PLUMED/fix_plumed.cpp
+++ b/src/USER-PLUMED/fix_plumed.cpp
@@ -406,6 +406,8 @@ void FixPlumed::post_force(int /* vflag */)
 
   // pass all pointers to plumed:
   p->cmd("setStep",&step);
+  int plumedStopCondition=0; 
+  p->cmd("setStopFlag",&plumedStopCondition);
   p->cmd("setPositions",&atom->x[0][0]);
   p->cmd("setBox",&box[0][0]);
   p->cmd("setForces",&atom->f[0][0]);
@@ -478,6 +480,8 @@ void FixPlumed::post_force(int /* vflag */)
   // do the real calculation:
   p->cmd("performCalc");
 
+  if(plumedStopCondition) error->all(FLERR,"received instruction from PLUMED to stop");
+
   // retransform virial to lammps representation and assign it to this
   // fix's virial. If the energy is biased, Plumed is giving back the full
   // virial and therefore we have to subtract the initial virial i.e. virial_lmp.

From 75e2981bda5b424287bf2a1873f66ffea2151cea Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sun, 16 Jun 2019 17:52:20 +0100
Subject: [PATCH 247/760] Using force_timeout call instead of throwing error
 for plumed stop

---
 src/USER-PLUMED/fix_plumed.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp
index 127c22964a..8bd0ecca05 100644
--- a/src/USER-PLUMED/fix_plumed.cpp
+++ b/src/USER-PLUMED/fix_plumed.cpp
@@ -34,6 +34,7 @@
 #include "modify.h"
 #include "pair.h"
 #include "utils.h"
+#include "timer.h"
 
 #include "plumed/wrapper/Plumed.h"
 
@@ -480,7 +481,7 @@ void FixPlumed::post_force(int /* vflag */)
   // do the real calculation:
   p->cmd("performCalc");
 
-  if(plumedStopCondition) error->all(FLERR,"received instruction from PLUMED to stop");
+  if(plumedStopCondition) timer->force_timeout();
 
   // retransform virial to lammps representation and assign it to this
   // fix's virial. If the energy is biased, Plumed is giving back the full

From 4178c5167bac70bd89e4d6ae6d38dee3216ea24a Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 16 Jun 2019 14:47:07 -0600
Subject: [PATCH 248/760] clarify template error/warning message

---
 doc/src/Errors_messages.txt      | 12 ++++++------
 doc/src/Errors_warnings.txt      | 10 +++++++---
 src/USER-MISC/fix_bond_react.cpp | 23 +++++++++++++++--------
 src/USER-MISC/fix_bond_react.h   | 20 ++++++++------------
 4 files changed, 36 insertions(+), 29 deletions(-)

diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index 7249bfddfd..3475af2226 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -636,12 +636,12 @@ Please ensure reaction map files are properly formatted. :dd
 
 {Bond/react: Atom affected by reaction too close to template edge} :dt
 
-This means an atom which changes type during the reaction is too close
-to an 'edge' atom defined in the superimpose file. This could cause
-incorrect assignment of bonds, angle, etc. Generally, this means you
-must include more atoms in your templates, such that there are at
-least two atoms between each atom involved in the reaction and an edge
-atom. :dd
+This means an atom which changes type or connectivity during the
+reaction is too close to an 'edge' atom defined in the superimpose
+file. This could cause incorrect assignment of bonds, angle, etc.
+Generally, this means you must include more atoms in your templates,
+such that there are at least two atoms between each atom involved in
+the reaction and an edge atom. :dd
 
 {Bond/react: Fix bond/react needs ghost atoms from farther away} :dt
 
diff --git a/doc/src/Errors_warnings.txt b/doc/src/Errors_warnings.txt
index 164a29e21d..1507d6b22c 100644
--- a/doc/src/Errors_warnings.txt
+++ b/doc/src/Errors_warnings.txt
@@ -82,10 +82,14 @@ bond/angle/dihedral.  LAMMPS computes this by taking the maximum bond
 length, multiplying by the number of bonds in the interaction (e.g. 3
 for a dihedral) and adding a small amount of stretch. :dd
 
-{Bond/react: An atom in 'react #%d' changes bond connectivity but not atom type} :dt
+{Bond/react: Atom affected by reaction too close to template edge} :dt
 
-You may want to double-check that all atom types are properly assigned
-in the post-reaction template. :dd
+This means an atom which changes type or connectivity during the
+reaction is too close to an 'edge' atom defined in the superimpose
+file. This could cause incorrect assignment of bonds, angle, etc.
+Generally, this means you must include more atoms in your templates,
+such that there are at least two atoms between each atom involved in
+the reaction and an edge atom. :dd
 
 {Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero} :dt
 
diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 7e2a228992..c641912db6 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -157,6 +157,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
 
   // this looks excessive
   // the price of vectorization (all reactions in one command)?
+  memory->create(rxn_name,nreacts,MAXLINE,"bond/react:rxn_name");
   memory->create(nevery,nreacts,"bond/react:nevery");
   memory->create(cutsq,nreacts,2,"bond/react:cutsq");
   memory->create(unreacted_mol,nreacts,"bond/react:unreacted_mol");
@@ -207,8 +208,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
 
     iarg++;
 
-    iarg++; // read in reaction name here
-    //for example, rxn_name[rxn] = ...
+    rxn_name[rxn] = arg[iarg++];
 
     int igroup = group->find(arg[iarg++]);
     if (igroup == -1) error->all(FLERR,"Could not find fix group ID");
@@ -1720,8 +1720,11 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
   // bad molecule templates check
   // if atoms change types, but aren't landlocked, that's bad
   for (int i = 0; i < twomol->natoms; i++) {
-    if (twomol->type[i] != onemol->type[equivalences[i][1][myrxn]-1] && landlocked_atoms[i][myrxn] == 0)
-      error->one(FLERR,"Bond/react: Atom affected by reaction too close to template edge");
+    if (twomol->type[i] != onemol->type[equivalences[i][1][myrxn]-1] && landlocked_atoms[i][myrxn] == 0) {
+      char str[128];
+      snprintf(str,128,"Bond/react: Atom affected by reaction %s too close to template edge",rxn_name[myrxn]);
+      error->all(FLERR,str);
+    }
   }
 
   // additionally, if a bond changes type, but neither involved atom is landlocked, bad
@@ -1737,7 +1740,9 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
             onemol_batom = onemol->bond_atom[onemol_atomi-1][m];
             if (onemol_batom == equivalences[twomol_atomj-1][1][myrxn]) {
               if (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomi-1][m]) {
-                error->one(FLERR,"Bond/react: Bond type affected by reaction too close to template edge");
+                char str[128];
+                snprintf(str,128,"Bond/react: Atom affected by reaction %s too close to template edge",rxn_name[myrxn]);
+                error->all(FLERR,str);
               }
             }
           }
@@ -1747,7 +1752,9 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
               onemol_batom = onemol->bond_atom[onemol_atomj-1][m];
               if (onemol_batom == equivalences[i][1][myrxn]) {
                 if (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomj-1][m]) {
-                  error->one(FLERR,"Bond/react: Bond type affected by reaction too close to template edge");
+                  char str[128];
+                  snprintf(str,128,"Bond/react: Atom affected by reaction %s too close to template edge",rxn_name[myrxn]);
+                  error->all(FLERR,str);
                 }
               }
             }
@@ -1763,7 +1770,7 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
       int ii = reverse_equiv[i][1][myrxn] - 1;
       for (int j = 0; j < twomol_nxspecial[ii][0]; j++) {
         if (delete_atoms[equivalences[twomol_xspecial[ii][j]-1][1][myrxn]-1][myrxn] == 0) {
-         error->one(FLERR,"Bond/react: A deleted atom cannot remain bonded to an atom that is not deleted");
+         error->all(FLERR,"Bond/react: A deleted atom cannot remain bonded to an atom that is not deleted");
         }
       }
     }
@@ -1774,7 +1781,7 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
     for (int i = 0; i < twomol->natoms; i++) {
       if (twomol_nxspecial[i][0] != onemol_nxspecial[equivalences[i][1][myrxn]-1][0] && landlocked_atoms[i][myrxn] == 0) {
         char str[128];
-        sprintf(str,"Bond/react: An atom in 'react #%d' changes bond connectivity but not atom type",myrxn+1);
+        snprintf(str,128,"Bond/react: Atom affected by reaction %s too close to template edge",rxn_name[myrxn]);
         error->warning(FLERR,str);
         break;
       }
diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h
index 36fc13ae21..1ac8d624a9 100644
--- a/src/USER-MISC/fix_bond_react.h
+++ b/src/USER-MISC/fix_bond_react.h
@@ -67,6 +67,7 @@ class FixBondReact : public Fix {
   int *groupbits;
 
   int rxnID; // integer ID for identifying current bond/react
+  char **rxn_name; // name of reaction
   int *reaction_count;
   int *reaction_count_total;
   int nmax; // max num local atoms
@@ -213,14 +214,14 @@ E: Bond/react: Unknown section in map file
 
 Please ensure reaction map files are properly formatted.
 
-E: Bond/react: Atom affected by reaction too close to template edge
+E or W: Bond/react: Atom affected by reaction %s too close to template edge
 
-This means an atom which changes type during the reaction is too close
-to an 'edge' atom defined in the superimpose file. This could cause
-incorrect assignment of bonds, angle, etc. Generally, this means you
-must include more atoms in your templates, such that there are at
-least two atoms between each atom involved in the reaction and an edge
-atom.
+This means an atom which changes type or connectivity during the
+reaction is too close to an 'edge' atom defined in the superimpose
+file. This could cause incorrect assignment of bonds, angle, etc.
+Generally, this means you must include more atoms in your templates,
+such that there are at least two atoms between each atom involved in
+the reaction and an edge atom.
 
 E: Bond/react: Fix bond/react needs ghost atoms from farther away
 
@@ -233,11 +234,6 @@ E: Bond/react: A deleted atom cannot remain bonded to an atom that is not delete
 
 Self-explanatory.
 
-W: Bond/react: An atom in 'react #%d' changes bond connectivity but not atom type
-
-You may want to double-check that all atom types are properly assigned
-in the post-reaction template.
-
 E: Bond/react special bond generation overflow
 
 The number of special bonds per-atom created by a reaction exceeds the

From fd93c27dcb2ddb01f86c03b2ea13e344e2e29585 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 07:35:30 -0400
Subject: [PATCH 249/760] make valgrind happy by fully initializing line buffer
 for thermo output

---
 src/thermo.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/thermo.cpp b/src/thermo.cpp
index 3e777edf82..f4ab7b0779 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -113,9 +113,11 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   if (strcmp(style,"one") == 0) {
     line = new char[256+6*64];
+    memset(line,0,256+6*64);
     strcpy(line,ONE);
   } else if (strcmp(style,"multi") == 0) {
     line = new char[256+12*64];
+    memset(line,0,256+12*64);
     strcpy(line,MULTI);
     lineflag = MULTILINE;
 

From 4c0cd0a019d4dbd0e8367cb02b3530ad97ace525 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 07:36:03 -0400
Subject: [PATCH 250/760] remove memory leak by freeing custom MPI data types

---
 src/USER-LB/fix_lb_fluid.cpp | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/src/USER-LB/fix_lb_fluid.cpp b/src/USER-LB/fix_lb_fluid.cpp
index 6f1dfc9982..9e6b9c72f1 100644
--- a/src/USER-LB/fix_lb_fluid.cpp
+++ b/src/USER-LB/fix_lb_fluid.cpp
@@ -547,6 +547,18 @@ FixLbFluid::~FixLbFluid()
   } else {
     delete [] NodeArea;
   }
+  MPI_Type_free(&passxf);
+  MPI_Type_free(&passyf);
+  MPI_Type_free(&passzf);
+  MPI_Type_free(&passxu);
+  MPI_Type_free(&passyu);
+  MPI_Type_free(&passzf);
+  MPI_Type_free(&passxrho);
+  MPI_Type_free(&passyrho);
+  MPI_Type_free(&passzrho);
+  MPI_Type_free(&passxtemp);
+  MPI_Type_free(&passytemp);
+  MPI_Type_free(&passztemp);
 }
 
 int FixLbFluid::setmask()

From 92615bda3aa3e02f525648fb155684a433cc8a8e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 07:38:11 -0400
Subject: [PATCH 251/760] update kolmogorov/crespi/full example input for
 recent change in REBO

---
 examples/USER/misc/kolmogorov_crespi_full/CH.rebo             | 1 +
 examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene | 2 +-
 2 files changed, 2 insertions(+), 1 deletion(-)
 create mode 120000 examples/USER/misc/kolmogorov_crespi_full/CH.rebo

diff --git a/examples/USER/misc/kolmogorov_crespi_full/CH.rebo b/examples/USER/misc/kolmogorov_crespi_full/CH.rebo
new file mode 120000
index 0000000000..c5a6a40100
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_full/CH.rebo
@@ -0,0 +1 @@
+../../../../potentials/CH.rebo
\ No newline at end of file
diff --git a/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene
index 63ac92cb05..c3e59337de 100644
--- a/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene
+++ b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene
@@ -18,7 +18,7 @@ group adsorbate type 2
 ######################## Potential defition ########################
 pair_style  hybrid/overlay  rebo  kolmogorov/crespi/full 16.0
 ####################################################################
-pair_coeff  * * rebo                     CH.airebo      NULL C  # chemical
+pair_coeff  * * rebo                     CH.rebo      NULL C  # chemical
 pair_coeff  * * kolmogorov/crespi/full   CC.KC-full     C    C  # long range
 ####################################################################
 # Neighbor update settings

From b1458ceebfe3c15fb827b20e9b81c179b0875b8f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 07:42:18 -0400
Subject: [PATCH 252/760] fix typo

---
 src/USER-LB/fix_lb_fluid.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-LB/fix_lb_fluid.cpp b/src/USER-LB/fix_lb_fluid.cpp
index 9e6b9c72f1..31c54aee76 100644
--- a/src/USER-LB/fix_lb_fluid.cpp
+++ b/src/USER-LB/fix_lb_fluid.cpp
@@ -552,7 +552,7 @@ FixLbFluid::~FixLbFluid()
   MPI_Type_free(&passzf);
   MPI_Type_free(&passxu);
   MPI_Type_free(&passyu);
-  MPI_Type_free(&passzf);
+  MPI_Type_free(&passzu);
   MPI_Type_free(&passxrho);
   MPI_Type_free(&passyrho);
   MPI_Type_free(&passzrho);

From 5fc3081a55eb0555a3bab32b11ea178f04616645 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 14:23:30 -0400
Subject: [PATCH 253/760] make building tools (msi2lmp, chain.x) an option,
 which is off by default

---
 cmake/CMakeLists.txt | 15 ++++++++++++++-
 1 file changed, 14 insertions(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 8f7ac9a6e7..67561c536b 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -106,6 +106,8 @@ if(BUILD_LIB)
   endif()
 endif()
 
+option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF)
+
 if(NOT BUILD_EXE AND NOT BUILD_LIB)
   message(FATAL_ERROR "You need to at least enable one of two following options: BUILD_LIB or BUILD_EXE")
 endif()
@@ -518,6 +520,18 @@ if(BUILD_EXE)
   install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
   install(FILES ${LAMMPS_DOC_DIR}/lammps.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1 RENAME ${LAMMPS_BINARY}.1)
 
+if(BUILD_TOOLS)
+  add_executable(binary2txt ${LAMMPS_TOOLS_DIR}/binary2txt.cpp)
+  install(TARGETS binary2txt DESTINATION ${CMAKE_INSTALL_BINDIR})
+
+  # ninja-build currently does not support fortran. thus we skip building this tool
+  if(NOT CMAKE_GENERATOR STREQUAL "Ninja")
+    message(STATUS "Skipping building 'chain.x' with Ninja build tool due to lack of Fortran support")
+    enable_language(Fortran)
+    add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f)
+    target_link_libraries(chain.x ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
+  endif()
+
   enable_language(C)
   get_filename_component(MSI2LMP_SOURCE_DIR ${LAMMPS_TOOLS_DIR}/msi2lmp/src ABSOLUTE)
   file(GLOB MSI2LMP_SOURCES ${MSI2LMP_SOURCE_DIR}/[^.]*.c)
@@ -525,7 +539,6 @@ if(BUILD_EXE)
   target_link_libraries(msi2lmp m)
   install(TARGETS msi2lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
   install(FILES ${LAMMPS_DOC_DIR}/msi2lmp.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1)
-
 endif()
 
 include(Documentation)

From f4f4a7c85013b037947e9617e237f5a67c757273 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 14:24:51 -0400
Subject: [PATCH 254/760] adapt for Ninja build tool, which cannot handle
 sub-builds and fortran

so builds of downloaded libraries are not supported right now
---
 cmake/CMakeLists.txt                     | 4 ++++
 cmake/Modules/Packages/KIM.cmake         | 3 +++
 cmake/Modules/Packages/LATTE.cmake       | 3 +++
 cmake/Modules/Packages/USER-PLUMED.cmake | 3 +++
 cmake/Modules/Packages/VORONOI.cmake     | 3 +++
 5 files changed, 16 insertions(+)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 67561c536b..7f212ac48e 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -224,6 +224,9 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-PLUMED OR PKG_USER-QUI
   find_package(LAPACK)
   find_package(BLAS)
   if(NOT LAPACK_FOUND OR NOT BLAS_FOUND)
+    if(CMAKE_GENERATOR STREQUAL "Ninja")
+      status(FATAL_ERROR "Cannot build internal linear algebra library with Ninja build tool due to lack for Fortran support")
+    endif()
     enable_language(Fortran)
     file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])
     add_library(linalg STATIC ${LAPACK_SOURCES})
@@ -519,6 +522,7 @@ if(BUILD_EXE)
   set_target_properties(lmp PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY})
   install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
   install(FILES ${LAMMPS_DOC_DIR}/lammps.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1 RENAME ${LAMMPS_BINARY}.1)
+endif()
 
 if(BUILD_TOOLS)
   add_executable(binary2txt ${LAMMPS_TOOLS_DIR}/binary2txt.cpp)
diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
index 21ebd0f8e0..8815f73881 100644
--- a/cmake/Modules/Packages/KIM.cmake
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -13,6 +13,9 @@ if(PKG_KIM)
   endif()
   option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
   if(DOWNLOAD_KIM)
+    if(CMAKE_GENERATOR STREQUAL "Ninja")
+      message(FATAL_ERROR "Cannot build downloaded KIM-API library with Ninja build tool")
+    endif()
     message(STATUS "KIM-API download requested - we will build our own")
     enable_language(C)
     enable_language(Fortran)
diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake
index a709561562..de7116780b 100644
--- a/cmake/Modules/Packages/LATTE.cmake
+++ b/cmake/Modules/Packages/LATTE.cmake
@@ -11,6 +11,9 @@ if(PKG_LATTE)
     if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
       message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
     endif()
+    if(CMAKE_GENERATOR STREQUAL "Ninja")
+      message(FATAL_ERROR "Cannot build downloaded LATTE library with Ninja build tool")
+    endif()
     message(STATUS "LATTE download requested - we will build our own")
     include(ExternalProject)
     ExternalProject_Add(latte_build
diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake
index 422527dd06..500558fc72 100644
--- a/cmake/Modules/Packages/USER-PLUMED.cmake
+++ b/cmake/Modules/Packages/USER-PLUMED.cmake
@@ -17,6 +17,9 @@ if(PKG_USER-PLUMED)
 
   option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT})
   if(DOWNLOAD_PLUMED)
+    if(CMAKE_GENERATOR STREQUAL "Ninja")
+      message(FATAL_ERROR "Cannot build downloaded Plumed library with Ninja build tool")
+    endif()
     if(BUILD_MPI)
       set(PLUMED_CONFIG_MPI "--enable-mpi")
       set(PLUMED_CONFIG_CC  ${CMAKE_MPI_C_COMPILER})
diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake
index df4551b6e7..5ce974a7ae 100644
--- a/cmake/Modules/Packages/VORONOI.cmake
+++ b/cmake/Modules/Packages/VORONOI.cmake
@@ -7,6 +7,9 @@ if(PKG_VORONOI)
   endif()
   option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" ${DOWNLOAD_VORO_DEFAULT})
   if(DOWNLOAD_VORO)
+    if(CMAKE_GENERATOR STREQUAL "Ninja")
+      message(FATAL_ERROR "Cannot build downloaded Voro++ library with Ninja build tool")
+    endif()
     message(STATUS "Voro++ download requested - we will build our own")
     include(ExternalProject)
 

From e9666f585f1924142e2c044c53d765806d35076d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 15:46:54 -0400
Subject: [PATCH 255/760] update log files for kolmogorov/crespi/full potential

---
 ...++.1 => log.5Jun19.bilayer-graphene.g++.1} | 51 ++++++++++---------
 ...++.4 => log.5Jun19.bilayer-graphene.g++.4} | 51 ++++++++++---------
 2 files changed, 54 insertions(+), 48 deletions(-)
 rename examples/USER/misc/kolmogorov_crespi_full/{log.16Mar18.bilayer-graphene.g++.1 => log.5Jun19.bilayer-graphene.g++.1} (59%)
 rename examples/USER/misc/kolmogorov_crespi_full/{log.16Mar18.bilayer-graphene.g++.4 => log.5Jun19.bilayer-graphene.g++.4} (59%)

diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.1 b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.g++.1
similarity index 59%
rename from examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.1
rename to examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.g++.1
index a06b3effdd..c74f9956a2 100644
--- a/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.1
+++ b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.g++.1
@@ -1,4 +1,5 @@
-LAMMPS (8 Mar 2018)
+LAMMPS (5 Jun 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
   using 1 OpenMP thread(s) per MPI task
 # Initialization
 units           metal
@@ -21,6 +22,8 @@ read_data       Bi_gr_AB_stack_2L_noH_300K.data
   0 = max # of 1-3 neighbors
   0 = max # of 1-4 neighbors
   1 = max # of special neighbors
+  special bonds CPU = 0.000353813 secs
+  read_data CPU = 0.0043292 secs
 mass            1 12.0107   # carbon mass (g/mole) | membrane
 mass            2 12.0107   # carbon mass (g/mole) | adsorbate
 # Separate atom groups
@@ -32,8 +35,8 @@ group adsorbate type 2
 ######################## Potential defition ########################
 pair_style  hybrid/overlay  rebo  kolmogorov/crespi/full 16.0
 ####################################################################
-pair_coeff  * * rebo                     CH.airebo      NULL C  # chemical
-Reading potential file CH.airebo with DATE: 2011-10-25
+pair_coeff  * * rebo                     CH.rebo      NULL C  # chemical
+Reading potential file CH.rebo with DATE: 2018-7-3
 pair_coeff  * * kolmogorov/crespi/full   CC.KC-full     C    C  # long range
 ####################################################################
 # Neighbor update settings
@@ -92,32 +95,32 @@ Neighbor list info ...
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 16.96 | 16.96 | 16.96 Mbytes
 Step TotEng PotEng KinEng v_REBO v_KC Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom 
-       0 -5025.3867722725 -5040.0767391239 14.6899668514 -5011.2636297759 -28.8131093480 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 
-     100 -5025.3962433293 -5041.3829775585 15.9867342292 -5012.5109377234 -28.8720398351 91.0071804888 22.0181858078 20.2867731676 3.4456714402 0.0241525932 0.0573807336 -0.5235069014 
-     200 -5025.3942568861 -5041.9638220670 16.5695651809 -5012.7804299195 -29.1833921475 94.3250439654 22.0203529515 20.2926376511 3.3740502908 0.0186420748 0.0595018114 -0.7867265577 
-     300 -5025.3919463074 -5040.9705419367 15.5785956293 -5012.0510295102 -28.9195124265 88.6837826830 22.0218424095 20.2984380400 3.3199036613 0.0106250874 0.0544668352 -0.1513745908 
-     400 -5025.3965376948 -5041.6929964127 16.2964587179 -5012.6418090677 -29.0511873450 92.7703393702 22.0224243957 20.3034636122 3.3515794172 0.0006844935 0.0458598502 0.6967704496 
-     500 -5025.4050172900 -5042.1712310053 16.7662137153 -5013.1850218645 -28.9862091408 95.4444989087 22.0220673443 20.3074634962 3.4286173278 -0.0078273439 0.0340764532 0.6845095066 
-     600 -5025.3985715734 -5041.2158947893 15.8173232159 -5012.4875319345 -28.7283628548 90.0427797270 22.0209262700 20.3103065099 3.4653840648 -0.0141442608 0.0229602847 0.0009001093 
-     700 -5025.3997561572 -5041.6276721306 16.2279159734 -5012.7093581188 -28.9183140118 92.3801482386 22.0191651506 20.3120184840 3.4291788224 -0.0208485646 0.0104216414 -0.6668311564 
-     800 -5025.3967603736 -5042.3401685987 16.9434082251 -5013.3044877099 -29.0356808888 96.4532085367 22.0167259920 20.3122737443 3.3535033285 -0.0279747378 -0.0060833621 -0.7003492925 
-     900 -5025.3984542801 -5042.2820667481 16.8836124680 -5013.4066841442 -28.8753826039 96.1128111061 22.0136711877 20.3107854823 3.3206430872 -0.0331979094 -0.0237440547 0.1335648638 
-    1000 -5025.3988185618 -5041.9160822433 16.5172636815 -5012.8147737982 -29.1013084450 94.0273088606 22.0102627032 20.3075977018 3.3736867454 -0.0340065996 -0.0390649991 0.7872380119 
-Loop time of 156.142 on 1 procs for 1000 steps with 1360 atoms
+       0 -5025.3867727863 -5040.0767396377 14.6899668514 -5011.2636302897 -28.8131093480 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 
+     100 -5025.3962438431 -5041.3829780735 15.9867342304 -5012.5109382383 -28.8720398352 91.0071804956 22.0181858078 20.2867731676 3.4456714402 0.0241525932 0.0573807336 -0.5235069015 
+     200 -5025.3942574000 -5041.9638225847 16.5695651847 -5012.7804304371 -29.1833921476 94.3250439874 22.0203529515 20.2926376511 3.3740502908 0.0186420748 0.0595018114 -0.7867265578 
+     300 -5025.3919468212 -5040.9705424499 15.5785956286 -5012.0510300232 -28.9195124266 88.6837826792 22.0218424095 20.2984380400 3.3199036613 0.0106250874 0.0544668352 -0.1513745907 
+     400 -5025.3965382086 -5041.6929969192 16.2964587107 -5012.6418095739 -29.0511873454 92.7703393292 22.0224243957 20.3034636122 3.3515794172 0.0006844935 0.0458598502 0.6967704497 
+     500 -5025.4050178038 -5042.1712315208 16.7662137170 -5013.1850223792 -28.9862091417 95.4444989189 22.0220673443 20.3074634962 3.4286173278 -0.0078273439 0.0340764532 0.6845095066 
+     600 -5025.3985720873 -5041.2158953052 15.8173232179 -5012.4875324499 -28.7283628553 90.0427797386 22.0209262700 20.3103065099 3.4653840648 -0.0141442608 0.0229602847 0.0009001092 
+     700 -5025.3997566711 -5041.6276726420 16.2279159709 -5012.7093586298 -28.9183140122 92.3801482242 22.0191651506 20.3120184840 3.4291788224 -0.0208485646 0.0104216414 -0.6668311565 
+     800 -5025.3967608874 -5042.3401691104 16.9434082230 -5013.3044882226 -29.0356808878 96.4532085250 22.0167259920 20.3122737443 3.3535033285 -0.0279747378 -0.0060833621 -0.7003492926 
+     900 -5025.3984547937 -5042.2820672614 16.8836124676 -5013.4066846579 -28.8753826035 96.1128111040 22.0136711877 20.3107854823 3.3206430872 -0.0331979094 -0.0237440547 0.1335648640 
+    1000 -5025.3988190757 -5041.9160827657 16.5172636900 -5012.8147743212 -29.1013084444 94.0273089090 22.0102627032 20.3075977018 3.3736867454 -0.0340065996 -0.0390649991 0.7872380119 
+Loop time of 103.724 on 1 procs for 1000 steps with 1360 atoms
 
-Performance: 0.553 ns/day, 43.373 hours/ns, 6.404 timesteps/s
-99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.833 ns/day, 28.812 hours/ns, 9.641 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 155.99     | 155.99     | 155.99     |   0.0 | 99.90
-Bond    | 0.00075769 | 0.00075769 | 0.00075769 |   0.0 |  0.00
+Pair    | 103.59     | 103.59     | 103.59     |   0.0 | 99.87
+Bond    | 0.00022388 | 0.00022388 | 0.00022388 |   0.0 |  0.00
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.084217   | 0.084217   | 0.084217   |   0.0 |  0.05
-Output  | 0.0016122  | 0.0016122  | 0.0016122  |   0.0 |  0.00
-Modify  | 0.034797   | 0.034797   | 0.034797   |   0.0 |  0.02
-Other   |            | 0.02838    |            |       |  0.02
+Comm    | 0.082476   | 0.082476   | 0.082476   |   0.0 |  0.08
+Output  | 0.0010884  | 0.0010884  | 0.0010884  |   0.0 |  0.00
+Modify  | 0.032938   | 0.032938   | 0.032938   |   0.0 |  0.03
+Other   |            | 0.01749    |            |       |  0.02
 
 Nlocal:    1360 ave 1360 max 1360 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -133,4 +136,4 @@ Ave neighs/atom = 195.004
 Ave special neighs/atom = 0
 Neighbor list builds = 0
 Dangerous builds = 0
-Total wall time: 0:02:36
+Total wall time: 0:01:43
diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.4 b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.g++.4
similarity index 59%
rename from examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.4
rename to examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.g++.4
index 58322f9ce0..b90ee7ee2e 100644
--- a/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.4
+++ b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.g++.4
@@ -1,4 +1,5 @@
-LAMMPS (8 Mar 2018)
+LAMMPS (5 Jun 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
   using 1 OpenMP thread(s) per MPI task
 # Initialization
 units           metal
@@ -21,6 +22,8 @@ read_data       Bi_gr_AB_stack_2L_noH_300K.data
   0 = max # of 1-3 neighbors
   0 = max # of 1-4 neighbors
   1 = max # of special neighbors
+  special bonds CPU = 0.000187874 secs
+  read_data CPU = 0.00234103 secs
 mass            1 12.0107   # carbon mass (g/mole) | membrane
 mass            2 12.0107   # carbon mass (g/mole) | adsorbate
 # Separate atom groups
@@ -32,8 +35,8 @@ group adsorbate type 2
 ######################## Potential defition ########################
 pair_style  hybrid/overlay  rebo  kolmogorov/crespi/full 16.0
 ####################################################################
-pair_coeff  * * rebo                     CH.airebo      NULL C  # chemical
-Reading potential file CH.airebo with DATE: 2011-10-25
+pair_coeff  * * rebo                     CH.rebo      NULL C  # chemical
+Reading potential file CH.rebo with DATE: 2018-7-3
 pair_coeff  * * kolmogorov/crespi/full   CC.KC-full     C    C  # long range
 ####################################################################
 # Neighbor update settings
@@ -92,32 +95,32 @@ Neighbor list info ...
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes
 Step TotEng PotEng KinEng v_REBO v_KC Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom 
-       0 -5025.3867722725 -5040.0767391239 14.6899668514 -5011.2636297759 -28.8131093480 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 
-     100 -5025.3962433293 -5041.3829775585 15.9867342292 -5012.5109377234 -28.8720398351 91.0071804888 22.0181858078 20.2867731676 3.4456714402 0.0241525932 0.0573807336 -0.5235069014 
-     200 -5025.3942568861 -5041.9638220670 16.5695651809 -5012.7804299195 -29.1833921475 94.3250439654 22.0203529515 20.2926376511 3.3740502908 0.0186420748 0.0595018114 -0.7867265577 
-     300 -5025.3919463074 -5040.9705419367 15.5785956293 -5012.0510295103 -28.9195124265 88.6837826830 22.0218424095 20.2984380400 3.3199036613 0.0106250874 0.0544668352 -0.1513745908 
-     400 -5025.3965376948 -5041.6929964127 16.2964587179 -5012.6418090677 -29.0511873450 92.7703393702 22.0224243957 20.3034636122 3.3515794172 0.0006844935 0.0458598502 0.6967704496 
-     500 -5025.4050172900 -5042.1712310053 16.7662137153 -5013.1850218645 -28.9862091408 95.4444989088 22.0220673443 20.3074634962 3.4286173278 -0.0078273439 0.0340764532 0.6845095066 
-     600 -5025.3985715734 -5041.2158947893 15.8173232159 -5012.4875319345 -28.7283628548 90.0427797270 22.0209262700 20.3103065099 3.4653840648 -0.0141442608 0.0229602847 0.0009001093 
-     700 -5025.3997561572 -5041.6276721306 16.2279159734 -5012.7093581188 -28.9183140118 92.3801482386 22.0191651506 20.3120184840 3.4291788224 -0.0208485646 0.0104216414 -0.6668311564 
-     800 -5025.3967603736 -5042.3401685987 16.9434082251 -5013.3044877099 -29.0356808888 96.4532085367 22.0167259920 20.3122737443 3.3535033285 -0.0279747378 -0.0060833621 -0.7003492925 
-     900 -5025.3984542801 -5042.2820667481 16.8836124680 -5013.4066841442 -28.8753826039 96.1128111061 22.0136711877 20.3107854823 3.3206430872 -0.0331979094 -0.0237440547 0.1335648638 
-    1000 -5025.3988185618 -5041.9160822433 16.5172636815 -5012.8147737983 -29.1013084450 94.0273088606 22.0102627032 20.3075977018 3.3736867454 -0.0340065996 -0.0390649991 0.7872380119 
-Loop time of 42.5422 on 4 procs for 1000 steps with 1360 atoms
+       0 -5025.3867727863 -5040.0767396377 14.6899668514 -5011.2636302897 -28.8131093480 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 
+     100 -5025.3962438431 -5041.3829780735 15.9867342304 -5012.5109382383 -28.8720398352 91.0071804956 22.0181858078 20.2867731676 3.4456714402 0.0241525932 0.0573807336 -0.5235069015 
+     200 -5025.3942574000 -5041.9638225847 16.5695651847 -5012.7804304371 -29.1833921476 94.3250439874 22.0203529515 20.2926376511 3.3740502908 0.0186420748 0.0595018114 -0.7867265578 
+     300 -5025.3919468212 -5040.9705424499 15.5785956286 -5012.0510300232 -28.9195124266 88.6837826792 22.0218424095 20.2984380400 3.3199036613 0.0106250874 0.0544668352 -0.1513745907 
+     400 -5025.3965382086 -5041.6929969192 16.2964587107 -5012.6418095739 -29.0511873454 92.7703393291 22.0224243957 20.3034636122 3.3515794172 0.0006844935 0.0458598502 0.6967704497 
+     500 -5025.4050178038 -5042.1712315208 16.7662137170 -5013.1850223792 -28.9862091417 95.4444989189 22.0220673443 20.3074634962 3.4286173278 -0.0078273439 0.0340764532 0.6845095066 
+     600 -5025.3985720873 -5041.2158953052 15.8173232179 -5012.4875324499 -28.7283628553 90.0427797386 22.0209262700 20.3103065099 3.4653840648 -0.0141442608 0.0229602847 0.0009001092 
+     700 -5025.3997566711 -5041.6276726420 16.2279159709 -5012.7093586298 -28.9183140122 92.3801482242 22.0191651506 20.3120184840 3.4291788224 -0.0208485646 0.0104216414 -0.6668311565 
+     800 -5025.3967608874 -5042.3401691104 16.9434082230 -5013.3044882226 -29.0356808878 96.4532085250 22.0167259920 20.3122737443 3.3535033285 -0.0279747378 -0.0060833621 -0.7003492926 
+     900 -5025.3984547938 -5042.2820672614 16.8836124676 -5013.4066846579 -28.8753826035 96.1128111040 22.0136711877 20.3107854823 3.3206430872 -0.0331979094 -0.0237440547 0.1335648640 
+    1000 -5025.3988190757 -5041.9160827657 16.5172636900 -5012.8147743212 -29.1013084444 94.0273089090 22.0102627032 20.3075977018 3.3736867454 -0.0340065996 -0.0390649991 0.7872380119 
+Loop time of 33.7338 on 4 procs for 1000 steps with 1360 atoms
 
-Performance: 2.031 ns/day, 11.817 hours/ns, 23.506 timesteps/s
-98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 2.561 ns/day, 9.370 hours/ns, 29.644 timesteps/s
+94.1% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 39.928     | 40.992     | 42.377     |  15.8 | 96.36
-Bond    | 0.0003643  | 0.00043392 | 0.00048113 |   0.0 |  0.00
+Pair    | 30.833     | 31.356     | 32.18      |   9.1 | 92.95
+Bond    | 0.00026059 | 0.00029182 | 0.00031185 |   0.0 |  0.00
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.12253    | 1.5076     | 2.5698     |  82.1 |  3.54
-Output  | 0.0012577  | 0.0013637  | 0.0016453  |   0.4 |  0.00
-Modify  | 0.010833   | 0.012247   | 0.013317   |   0.9 |  0.03
-Other   |            | 0.02864    |            |       |  0.07
+Comm    | 1.443      | 2.2722     | 2.8091     |  34.3 |  6.74
+Output  | 0.00068855 | 0.00095087 | 0.0017185  |   0.0 |  0.00
+Modify  | 0.010187   | 0.011709   | 0.015284   |   1.9 |  0.03
+Other   |            | 0.09241    |            |       |  0.27
 
 Nlocal:    340 ave 344 max 334 min
 Histogram: 1 0 0 0 0 0 1 0 1 1
@@ -133,4 +136,4 @@ Ave neighs/atom = 195.004
 Ave special neighs/atom = 0
 Neighbor list builds = 0
 Dangerous builds = 0
-Total wall time: 0:00:42
+Total wall time: 0:00:33

From 995b6b31a240a3f1315c4641764727c53858afdd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 16:05:54 -0400
Subject: [PATCH 256/760] flag a couple more packages that contain sub-builds
 of downloaded code

---
 cmake/Modules/Packages/MSCG.cmake          | 3 +++
 cmake/Modules/Packages/USER-SCAFACOS.cmake | 3 +++
 2 files changed, 6 insertions(+)

diff --git a/cmake/Modules/Packages/MSCG.cmake b/cmake/Modules/Packages/MSCG.cmake
index e8744bc192..b442580583 100644
--- a/cmake/Modules/Packages/MSCG.cmake
+++ b/cmake/Modules/Packages/MSCG.cmake
@@ -11,6 +11,9 @@ if(PKG_MSCG)
     if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
       message(FATAL_ERROR "For downlading MSCG you need at least cmake-3.7")
     endif()
+    if(CMAKE_GENERATOR STREQUAL "Ninja")
+      message(FATAL_ERROR "Cannot build downloaded MSCG library with Ninja build tool")
+    endif()
     include(ExternalProject)
     if(NOT LAPACK_FOUND)
       set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a")
diff --git a/cmake/Modules/Packages/USER-SCAFACOS.cmake b/cmake/Modules/Packages/USER-SCAFACOS.cmake
index adb002081f..475f2585c8 100644
--- a/cmake/Modules/Packages/USER-SCAFACOS.cmake
+++ b/cmake/Modules/Packages/USER-SCAFACOS.cmake
@@ -13,6 +13,9 @@ if(PKG_USER-SCAFACOS)
   endif()
   option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT})
   if(DOWNLOAD_SCAFACOS)
+    if(CMAKE_GENERATOR STREQUAL "Ninja")
+      message(FATAL_ERROR "Cannot build downloaded ScaFaCoS library with Ninja build tool")
+    endif()
     message(STATUS "ScaFaCoS download requested - we will build our own")
     include(ExternalProject)
     ExternalProject_Add(scafacos_build

From 81cdce9b04fe4d50fe2d568baed3afccb40da2d1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jun 2019 00:14:48 -0400
Subject: [PATCH 257/760] flag and document that USER-TALLY computes are not
 compatible with dynamic groups

---
 doc/src/compute_tally.txt                  | 2 ++
 src/USER-TALLY/compute_force_tally.cpp     | 1 +
 src/USER-TALLY/compute_heat_flux_tally.cpp | 1 +
 src/USER-TALLY/compute_pe_mol_tally.cpp    | 1 +
 src/USER-TALLY/compute_pe_tally.cpp        | 1 +
 src/USER-TALLY/compute_stress_tally.cpp    | 1 +
 6 files changed, 7 insertions(+)

diff --git a/doc/src/compute_tally.txt b/doc/src/compute_tally.txt
index 6401be54e9..125eba1302 100644
--- a/doc/src/compute_tally.txt
+++ b/doc/src/compute_tally.txt
@@ -88,6 +88,8 @@ potentials only include the pair potential portion of the EAM
 interaction when used by this compute, not the embedding term.  Also
 bonded or Kspace interactions do not contribute to this compute.
 
+The computes in this package are not compatible with dynamic groups.
+
 [Related commands:]
 
 {compute group/group}_compute_group_group.html, {compute
diff --git a/src/USER-TALLY/compute_force_tally.cpp b/src/USER-TALLY/compute_force_tally.cpp
index 0ec1d332a4..ba155db586 100644
--- a/src/USER-TALLY/compute_force_tally.cpp
+++ b/src/USER-TALLY/compute_force_tally.cpp
@@ -41,6 +41,7 @@ ComputeForceTally::ComputeForceTally(LAMMPS *lmp, int narg, char **arg) :
   vector_flag = 0;
   peratom_flag = 1;
   timeflag = 1;
+  dynamic_group_allow = 0;
 
   comm_reverse = size_peratom_cols = 3;
   extscalar = 1;
diff --git a/src/USER-TALLY/compute_heat_flux_tally.cpp b/src/USER-TALLY/compute_heat_flux_tally.cpp
index f8db92a730..4aff25d952 100644
--- a/src/USER-TALLY/compute_heat_flux_tally.cpp
+++ b/src/USER-TALLY/compute_heat_flux_tally.cpp
@@ -38,6 +38,7 @@ ComputeHeatFluxTally::ComputeHeatFluxTally(LAMMPS *lmp, int narg, char **arg) :
 
   vector_flag = 1;
   timeflag = 1;
+  dynamic_group_allow = 0;
 
   comm_reverse = 7;
   extvector = 1;
diff --git a/src/USER-TALLY/compute_pe_mol_tally.cpp b/src/USER-TALLY/compute_pe_mol_tally.cpp
index 264ddca270..08b3ae4d73 100644
--- a/src/USER-TALLY/compute_pe_mol_tally.cpp
+++ b/src/USER-TALLY/compute_pe_mol_tally.cpp
@@ -39,6 +39,7 @@ ComputePEMolTally::ComputePEMolTally(LAMMPS *lmp, int narg, char **arg) :
   vector_flag = 1;
   size_vector = 4;
   timeflag = 1;
+  dynamic_group_allow = 0;
 
   extvector = 1;
   peflag = 1;                   // we need Pair::ev_tally() to be run
diff --git a/src/USER-TALLY/compute_pe_tally.cpp b/src/USER-TALLY/compute_pe_tally.cpp
index 3031915ebe..7b920d903d 100644
--- a/src/USER-TALLY/compute_pe_tally.cpp
+++ b/src/USER-TALLY/compute_pe_tally.cpp
@@ -40,6 +40,7 @@ ComputePETally::ComputePETally(LAMMPS *lmp, int narg, char **arg) :
   vector_flag = 0;
   peratom_flag = 1;
   timeflag = 1;
+  dynamic_group_allow = 0;
 
   comm_reverse = size_peratom_cols = 2;
   extscalar = 1;
diff --git a/src/USER-TALLY/compute_stress_tally.cpp b/src/USER-TALLY/compute_stress_tally.cpp
index 8ed40ae8e2..f61f498f43 100644
--- a/src/USER-TALLY/compute_stress_tally.cpp
+++ b/src/USER-TALLY/compute_stress_tally.cpp
@@ -41,6 +41,7 @@ ComputeStressTally::ComputeStressTally(LAMMPS *lmp, int narg, char **arg) :
   vector_flag = 0;
   peratom_flag = 1;
   timeflag = 1;
+  dynamic_group_allow = 0;
 
   comm_reverse = size_peratom_cols = 6;
   extscalar = 0;

From 961dcfc2619d8d3b5ebc3a4e9b424e776d239e81 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jun 2019 11:50:06 -0400
Subject: [PATCH 258/760] mention alternate build environment generators for
 cmake

---
 doc/src/Build_cmake.txt | 16 ++++++++++++----
 1 file changed, 12 insertions(+), 4 deletions(-)

diff --git a/doc/src/Build_cmake.txt b/doc/src/Build_cmake.txt
index 265c16e3d4..a16ba995a8 100644
--- a/doc/src/Build_cmake.txt
+++ b/doc/src/Build_cmake.txt
@@ -32,10 +32,18 @@ cmake \[options ...\] ../cmake     # configuration with (command-line) cmake
 make                             # compilation :pre
 
 The cmake command will detect available features, enable selected
-packages and options, and will generate the build environment.  The make
-command will then compile and link LAMMPS, producing (by default) an
-executable called "lmp" and a library called "liblammps.a" in the
-"build" folder.
+packages and options, and will generate the build environment.  By default
+this build environment will be created for "Unix Makefiles" on most
+platforms and particularly on Linux.  However, alternate build tools
+(e.g. Ninja) and support files for Integrated Development Environments
+(IDE) like Eclipse, CodeBlocks, or Kate can be generated, too. This is
+selected via the "-G" command line flag. For the rest of the documentation
+we will assume that the build environment is generated for makefiles
+and thus the make command will be used to compile and link LAMMPS as
+indicated above, producing (by default) an executable called "lmp" and
+a library called "liblammps.a" in the "build" folder.  When generating
+a build environment for the "Ninja" build tool, the build command would
+be "ninja" instead of "make".
 
 If your machine has multiple CPU cores (most do these days), using a
 command like "make -jN" (with N being the number of available local

From d98c105d3433655fc4f0e6aeb0085f71e3f49668 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jun 2019 11:52:09 -0400
Subject: [PATCH 259/760] step version string to 18 June 2019

---
 doc/lammps.1       | 2 +-
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/lammps.1 b/doc/lammps.1
index f4a801779a..7ba31bfd06 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,4 +1,4 @@
-.TH LAMMPS "5 June 2019" "2019-06-05"
+.TH LAMMPS "18 June 2019" "2019-06-18"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index 2fa9623f36..ba6ab8aac7 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="5 Jun 2019 version">
+<META NAME="docnumber" CONTENT="18 Jun 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-5 Jun 2019 version :c,h2
+18 Jun 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index 06ee8ab8f4..c2f6fcaf92 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "5 Jun 2019"
+#define LAMMPS_VERSION "18 Jun 2019"

From 98fbaef406c77e138733419e54a7834ce6fcf89f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jun 2019 15:00:27 -0400
Subject: [PATCH 260/760] workaround for ICE issue with gcc 4.8.x

---
 src/lmptype.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/lmptype.h b/src/lmptype.h
index 20d29880ed..12fa6cc4fb 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -211,7 +211,7 @@ typedef int bigint;
 #elif defined(__INTEL_COMPILER)
 #  define _noopt
 #elif defined(__GNUC__)
-#  if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 4))
+#  if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 9))
 #    define _noopt __attribute__((optimize("O0","no-var-tracking-assignments")))
 #  else
 #    define _noopt __attribute__((optimize("O0")))

From f8f8e441b90d818830121a669e96261beed16fc2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 19 Jun 2019 07:06:54 -0400
Subject: [PATCH 261/760] add missing cmake package module

---
 cmake/CMakeLists.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 7f212ac48e..bde36aa896 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -303,6 +303,7 @@ include(Packages/USER-QUIP)
 include(Packages/USER-QMMM)
 include(Packages/USER-VTK)
 include(Packages/KIM)
+include(Packages/LATTE)
 include(Packages/MESSAGE)
 include(Packages/MSCG)
 include(Packages/COMPRESS)

From 959da9de013d29d9e58bb4d2c4b6d8a48308bdc5 Mon Sep 17 00:00:00 2001
From: Rupert Nash <r.nash@epcc.ed.ac.uk>
Date: Sat, 16 Feb 2019 14:49:44 +0000
Subject: [PATCH 262/760] Create a compute for the momentum of a group of atoms

---
 src/Makefile.list        |  4 +--
 src/compute_momentum.cpp | 59 ++++++++++++++++++++++++++++++++++++++++
 src/compute_momentum.h   | 36 ++++++++++++++++++++++++
 3 files changed, 97 insertions(+), 2 deletions(-)
 create mode 100644 src/compute_momentum.cpp
 create mode 100644 src/compute_momentum.h

diff --git a/src/Makefile.list b/src/Makefile.list
index 65bbebca09..6e4c9726a6 100644
--- a/src/Makefile.list
+++ b/src/Makefile.list
@@ -7,9 +7,9 @@ SHELL = /bin/sh
 ROOT =	lmp
 EXE =	$(ROOT)_$@
 
-SRC =	angle.cpp angle_charmm.cpp angle_cosine.cpp angle_cosine_delta.cpp angle_cosine_squared.cpp angle_harmonic.cpp angle_hybrid.cpp angle_table.cpp atom.cpp atom_vec.cpp atom_vec_angle.cpp atom_vec_atomic.cpp atom_vec_bond.cpp atom_vec_charge.cpp atom_vec_full.cpp atom_vec_hybrid.cpp atom_vec_molecular.cpp bond.cpp bond_fene.cpp bond_fene_expand.cpp bond_harmonic.cpp bond_hybrid.cpp bond_morse.cpp bond_nonlinear.cpp bond_quartic.cpp bond_table.cpp change_box.cpp comm.cpp compute.cpp compute_angle_local.cpp compute_bond_local.cpp compute_centro_atom.cpp compute_cna_atom.cpp compute_com.cpp compute_com_molecule.cpp compute_coord_atom.cpp compute_dihedral_local.cpp compute_displace_atom.cpp compute_erotate_sphere.cpp compute_group_group.cpp compute_gyration.cpp compute_gyration_molecule.cpp compute_heat_flux.cpp compute_improper_local.cpp compute_ke.cpp compute_ke_atom.cpp compute_msd.cpp compute_msd_molecule.cpp compute_pair_local.cpp compute_pe.cpp compute_pe_atom.cpp compute_pressure.cpp compute_property_atom.cpp compute_property_local.cpp compute_property_molecule.cpp compute_rdf.cpp compute_reduce.cpp compute_reduce_region.cpp compute_stress_atom.cpp compute_temp.cpp compute_temp_com.cpp compute_temp_deform.cpp compute_temp_partial.cpp compute_temp_profile.cpp compute_temp_ramp.cpp compute_temp_region.cpp compute_temp_sphere.cpp create_atoms.cpp create_box.cpp delete_atoms.cpp delete_bonds.cpp dihedral.cpp dihedral_charmm.cpp dihedral_harmonic.cpp dihedral_helix.cpp dihedral_hybrid.cpp dihedral_multi_harmonic.cpp dihedral_opls.cpp displace_atoms.cpp displace_box.cpp domain.cpp dump.cpp dump_atom.cpp dump_cfg.cpp dump_custom.cpp dump_dcd.cpp dump_local.cpp dump_xyz.cpp error.cpp ewald.cpp fft3d.cpp fft3d_wrap.cpp finish.cpp fix.cpp fix_adapt.cpp fix_addforce.cpp fix_ave_atom.cpp fix_ave_correlate.cpp fix_ave_histo.cpp fix_ave_spatial.cpp fix_ave_time.cpp fix_aveforce.cpp fix_bond_break.cpp fix_bond_create.cpp fix_bond_swap.cpp fix_box_relax.cpp fix_deform.cpp fix_deposit.cpp fix_drag.cpp fix_dt_reset.cpp fix_efield.cpp fix_enforce2d.cpp fix_evaporate.cpp fix_gravity.cpp fix_heat.cpp fix_indent.cpp fix_langevin.cpp fix_lineforce.cpp fix_minimize.cpp fix_momentum.cpp fix_move.cpp fix_nh.cpp fix_nh_sphere.cpp fix_nph.cpp fix_nph_sphere.cpp fix_npt.cpp fix_npt_sphere.cpp fix_nve.cpp fix_nve_limit.cpp fix_nve_noforce.cpp fix_nve_sphere.cpp fix_nvt.cpp fix_nvt_sllod.cpp fix_nvt_sphere.cpp fix_orient_fcc.cpp fix_planeforce.cpp fix_press_berendsen.cpp fix_print.cpp fix_qeq_comb.cpp fix_recenter.cpp fix_respa.cpp fix_rigid.cpp fix_rigid_nve.cpp fix_rigid_nvt.cpp fix_setforce.cpp fix_shake.cpp fix_shear_history.cpp fix_spring.cpp fix_spring_rg.cpp fix_spring_self.cpp fix_store_force.cpp fix_store_state.cpp fix_temp_berendsen.cpp fix_temp_rescale.cpp fix_thermal_conductivity.cpp fix_tmd.cpp fix_ttm.cpp fix_viscosity.cpp fix_viscous.cpp fix_wall.cpp fix_wall_harmonic.cpp fix_wall_lj126.cpp fix_wall_lj93.cpp fix_wall_reflect.cpp fix_wall_region.cpp force.cpp group.cpp improper.cpp improper_cvff.cpp improper_harmonic.cpp improper_hybrid.cpp input.cpp integrate.cpp kspace.cpp lammps.cpp lattice.cpp library.cpp main.cpp memory.cpp min.cpp min_cg.cpp min_hftn.cpp min_linesearch.cpp min_sd.cpp minimize.cpp modify.cpp neigh_bond.cpp neigh_derive.cpp neigh_full.cpp neigh_gran.cpp neigh_half_bin.cpp neigh_half_multi.cpp neigh_half_nsq.cpp neigh_list.cpp neigh_request.cpp neigh_respa.cpp neigh_stencil.cpp neighbor.cpp output.cpp pack.cpp pair.cpp pair_airebo.cpp pair_born_coul_long.cpp pair_buck.cpp pair_buck_coul_cut.cpp pair_buck_coul_long.cpp pair_comb.cpp pair_coul_cut.cpp pair_coul_debye.cpp pair_coul_long.cpp pair_dpd.cpp pair_dpd_tstat.cpp pair_eam.cpp pair_eam_alloy.cpp pair_eam_fs.cpp pair_eim.cpp pair_hybrid.cpp pair_hybrid_overlay.cpp pair_lj96_cut.cpp pair_lj_charmm_coul_charmm.cpp pair_lj_charmm_coul_charmm_implicit.cpp pair_lj_charmm_coul_long.cpp pair_lj_cut.cpp pair_lj_cut_coul_cut.cpp pair_lj_cut_coul_debye.cpp pair_lj_cut_coul_long.cpp pair_lj_cut_coul_long_tip4p.cpp pair_lj_expand.cpp pair_lj_gromacs.cpp pair_lj_gromacs_coul_gromacs.cpp pair_lj_smooth.cpp pair_morse.cpp pair_soft.cpp pair_sw.cpp pair_table.cpp pair_tersoff.cpp pair_tersoff_zbl.cpp pair_yukawa.cpp pppm.cpp pppm_tip4p.cpp random_mars.cpp random_park.cpp read_data.cpp read_restart.cpp region.cpp region_block.cpp region_cone.cpp region_cylinder.cpp region_intersect.cpp region_plane.cpp region_prism.cpp region_sphere.cpp region_union.cpp remap.cpp remap_wrap.cpp replicate.cpp respa.cpp run.cpp set.cpp shell.cpp special.cpp temper.cpp thermo.cpp timer.cpp universe.cpp update.cpp variable.cpp velocity.cpp verlet.cpp write_restart.cpp 
+SRC =	angle.cpp angle_charmm.cpp angle_cosine.cpp angle_cosine_delta.cpp angle_cosine_squared.cpp angle_harmonic.cpp angle_hybrid.cpp angle_table.cpp atom.cpp atom_vec.cpp atom_vec_angle.cpp atom_vec_atomic.cpp atom_vec_bond.cpp atom_vec_charge.cpp atom_vec_full.cpp atom_vec_hybrid.cpp atom_vec_molecular.cpp bond.cpp bond_fene.cpp bond_fene_expand.cpp bond_harmonic.cpp bond_hybrid.cpp bond_morse.cpp bond_nonlinear.cpp bond_quartic.cpp bond_table.cpp change_box.cpp comm.cpp compute.cpp compute_angle_local.cpp compute_bond_local.cpp compute_centro_atom.cpp compute_cna_atom.cpp compute_com.cpp compute_com_molecule.cpp compute_coord_atom.cpp compute_dihedral_local.cpp compute_displace_atom.cpp compute_erotate_sphere.cpp compute_group_group.cpp compute_gyration.cpp compute_gyration_molecule.cpp compute_heat_flux.cpp compute_improper_local.cpp compute_ke.cpp compute_ke_atom.cpp compute_momentum.cpp compute_msd.cpp compute_msd_molecule.cpp compute_pair_local.cpp compute_pe.cpp compute_pe_atom.cpp compute_pressure.cpp compute_property_atom.cpp compute_property_local.cpp compute_property_molecule.cpp compute_rdf.cpp compute_reduce.cpp compute_reduce_region.cpp compute_stress_atom.cpp compute_temp.cpp compute_temp_com.cpp compute_temp_deform.cpp compute_temp_partial.cpp compute_temp_profile.cpp compute_temp_ramp.cpp compute_temp_region.cpp compute_temp_sphere.cpp create_atoms.cpp create_box.cpp delete_atoms.cpp delete_bonds.cpp dihedral.cpp dihedral_charmm.cpp dihedral_harmonic.cpp dihedral_helix.cpp dihedral_hybrid.cpp dihedral_multi_harmonic.cpp dihedral_opls.cpp displace_atoms.cpp displace_box.cpp domain.cpp dump.cpp dump_atom.cpp dump_cfg.cpp dump_custom.cpp dump_dcd.cpp dump_local.cpp dump_xyz.cpp error.cpp ewald.cpp fft3d.cpp fft3d_wrap.cpp finish.cpp fix.cpp fix_adapt.cpp fix_addforce.cpp fix_ave_atom.cpp fix_ave_correlate.cpp fix_ave_histo.cpp fix_ave_spatial.cpp fix_ave_time.cpp fix_aveforce.cpp fix_bond_break.cpp fix_bond_create.cpp fix_bond_swap.cpp fix_box_relax.cpp fix_deform.cpp fix_deposit.cpp fix_drag.cpp fix_dt_reset.cpp fix_efield.cpp fix_enforce2d.cpp fix_evaporate.cpp fix_gravity.cpp fix_heat.cpp fix_indent.cpp fix_langevin.cpp fix_lineforce.cpp fix_minimize.cpp fix_momentum.cpp fix_move.cpp fix_nh.cpp fix_nh_sphere.cpp fix_nph.cpp fix_nph_sphere.cpp fix_npt.cpp fix_npt_sphere.cpp fix_nve.cpp fix_nve_limit.cpp fix_nve_noforce.cpp fix_nve_sphere.cpp fix_nvt.cpp fix_nvt_sllod.cpp fix_nvt_sphere.cpp fix_orient_fcc.cpp fix_planeforce.cpp fix_press_berendsen.cpp fix_print.cpp fix_qeq_comb.cpp fix_recenter.cpp fix_respa.cpp fix_rigid.cpp fix_rigid_nve.cpp fix_rigid_nvt.cpp fix_setforce.cpp fix_shake.cpp fix_shear_history.cpp fix_spring.cpp fix_spring_rg.cpp fix_spring_self.cpp fix_store_force.cpp fix_store_state.cpp fix_temp_berendsen.cpp fix_temp_rescale.cpp fix_thermal_conductivity.cpp fix_tmd.cpp fix_ttm.cpp fix_viscosity.cpp fix_viscous.cpp fix_wall.cpp fix_wall_harmonic.cpp fix_wall_lj126.cpp fix_wall_lj93.cpp fix_wall_reflect.cpp fix_wall_region.cpp force.cpp group.cpp improper.cpp improper_cvff.cpp improper_harmonic.cpp improper_hybrid.cpp input.cpp integrate.cpp kspace.cpp lammps.cpp lattice.cpp library.cpp main.cpp memory.cpp min.cpp min_cg.cpp min_hftn.cpp min_linesearch.cpp min_sd.cpp minimize.cpp modify.cpp neigh_bond.cpp neigh_derive.cpp neigh_full.cpp neigh_gran.cpp neigh_half_bin.cpp neigh_half_multi.cpp neigh_half_nsq.cpp neigh_list.cpp neigh_request.cpp neigh_respa.cpp neigh_stencil.cpp neighbor.cpp output.cpp pack.cpp pair.cpp pair_airebo.cpp pair_born_coul_long.cpp pair_buck.cpp pair_buck_coul_cut.cpp pair_buck_coul_long.cpp pair_comb.cpp pair_coul_cut.cpp pair_coul_debye.cpp pair_coul_long.cpp pair_dpd.cpp pair_dpd_tstat.cpp pair_eam.cpp pair_eam_alloy.cpp pair_eam_fs.cpp pair_eim.cpp pair_hybrid.cpp pair_hybrid_overlay.cpp pair_lj96_cut.cpp pair_lj_charmm_coul_charmm.cpp pair_lj_charmm_coul_charmm_implicit.cpp pair_lj_charmm_coul_long.cpp pair_lj_cut.cpp pair_lj_cut_coul_cut.cpp pair_lj_cut_coul_debye.cpp pair_lj_cut_coul_long.cpp pair_lj_cut_coul_long_tip4p.cpp pair_lj_expand.cpp pair_lj_gromacs.cpp pair_lj_gromacs_coul_gromacs.cpp pair_lj_smooth.cpp pair_morse.cpp pair_soft.cpp pair_sw.cpp pair_table.cpp pair_tersoff.cpp pair_tersoff_zbl.cpp pair_yukawa.cpp pppm.cpp pppm_tip4p.cpp random_mars.cpp random_park.cpp read_data.cpp read_restart.cpp region.cpp region_block.cpp region_cone.cpp region_cylinder.cpp region_intersect.cpp region_plane.cpp region_prism.cpp region_sphere.cpp region_union.cpp remap.cpp remap_wrap.cpp replicate.cpp respa.cpp run.cpp set.cpp shell.cpp special.cpp temper.cpp thermo.cpp timer.cpp universe.cpp update.cpp variable.cpp velocity.cpp verlet.cpp write_restart.cpp 
 
-INC =	angle.h angle_charmm.h angle_cosine.h angle_cosine_delta.h angle_cosine_squared.h angle_harmonic.h angle_hybrid.h angle_table.h atom.h atom_vec.h atom_vec_angle.h atom_vec_atomic.h atom_vec_bond.h atom_vec_charge.h atom_vec_full.h atom_vec_hybrid.h atom_vec_molecular.h bond.h bond_fene.h bond_fene_expand.h bond_harmonic.h bond_hybrid.h bond_morse.h bond_nonlinear.h bond_quartic.h bond_table.h change_box.h comm.h compute.h compute_angle_local.h compute_bond_local.h compute_centro_atom.h compute_cna_atom.h compute_com.h compute_com_molecule.h compute_coord_atom.h compute_dihedral_local.h compute_displace_atom.h compute_erotate_sphere.h compute_group_group.h compute_gyration.h compute_gyration_molecule.h compute_heat_flux.h compute_improper_local.h compute_ke.h compute_ke_atom.h compute_msd.h compute_msd_molecule.h compute_pair_local.h compute_pe.h compute_pe_atom.h compute_pressure.h compute_property_atom.h compute_property_local.h compute_property_molecule.h compute_rdf.h compute_reduce.h compute_reduce_region.h compute_stress_atom.h compute_temp.h compute_temp_com.h compute_temp_deform.h compute_temp_partial.h compute_temp_profile.h compute_temp_ramp.h compute_temp_region.h compute_temp_sphere.h create_atoms.h create_box.h delete_atoms.h delete_bonds.h dihedral.h dihedral_charmm.h dihedral_harmonic.h dihedral_helix.h dihedral_hybrid.h dihedral_multi_harmonic.h dihedral_opls.h displace_atoms.h displace_box.h domain.h dump.h dump_atom.h dump_cfg.h dump_custom.h dump_dcd.h dump_local.h dump_xyz.h error.h ewald.h fft3d.h fft3d_wrap.h finish.h fix.h fix_adapt.h fix_addforce.h fix_ave_atom.h fix_ave_correlate.h fix_ave_histo.h fix_ave_spatial.h fix_ave_time.h fix_aveforce.h fix_bond_break.h fix_bond_create.h fix_bond_swap.h fix_box_relax.h fix_deform.h fix_deposit.h fix_drag.h fix_dt_reset.h fix_efield.h fix_enforce2d.h fix_evaporate.h fix_gravity.h fix_heat.h fix_indent.h fix_langevin.h fix_lineforce.h fix_minimize.h fix_momentum.h fix_move.h fix_nh.h fix_nh_sphere.h fix_nph.h fix_nph_sphere.h fix_npt.h fix_npt_sphere.h fix_nve.h fix_nve_limit.h fix_nve_noforce.h fix_nve_sphere.h fix_nvt.h fix_nvt_sllod.h fix_nvt_sphere.h fix_orient_fcc.h fix_planeforce.h fix_press_berendsen.h fix_print.h fix_qeq_comb.h fix_recenter.h fix_respa.h fix_rigid.h fix_rigid_nve.h fix_rigid_nvt.h fix_setforce.h fix_shake.h fix_shear_history.h fix_spring.h fix_spring_rg.h fix_spring_self.h fix_store_force.h fix_store_state.h fix_temp_berendsen.h fix_temp_rescale.h fix_thermal_conductivity.h fix_tmd.h fix_ttm.h fix_viscosity.h fix_viscous.h fix_wall.h fix_wall_harmonic.h fix_wall_lj126.h fix_wall_lj93.h fix_wall_reflect.h fix_wall_region.h force.h group.h improper.h improper_cvff.h improper_harmonic.h improper_hybrid.h input.h integrate.h kspace.h lammps.h lattice.h library.h math_extra.h memory.h min.h min_cg.h min_hftn.h min_linesearch.h min_sd.h minimize.h modify.h neigh_list.h neigh_request.h neighbor.h output.h pack.h pair.h pair_airebo.h pair_born_coul_long.h pair_buck.h pair_buck_coul_cut.h pair_buck_coul_long.h pair_comb.h pair_coul_cut.h pair_coul_debye.h pair_coul_long.h pair_dpd.h pair_dpd_tstat.h pair_eam.h pair_eam_alloy.h pair_eam_fs.h pair_eim.h pair_hybrid.h pair_hybrid_overlay.h pair_lj96_cut.h pair_lj_charmm_coul_charmm.h pair_lj_charmm_coul_charmm_implicit.h pair_lj_charmm_coul_long.h pair_lj_cut.h pair_lj_cut_coul_cut.h pair_lj_cut_coul_debye.h pair_lj_cut_coul_long.h pair_lj_cut_coul_long_tip4p.h pair_lj_expand.h pair_lj_gromacs.h pair_lj_gromacs_coul_gromacs.h pair_lj_smooth.h pair_morse.h pair_soft.h pair_sw.h pair_table.h pair_tersoff.h pair_tersoff_zbl.h pair_yukawa.h pointers.h pppm.h pppm_tip4p.h random_mars.h random_park.h read_data.h read_restart.h region.h region_block.h region_cone.h region_cylinder.h region_intersect.h region_plane.h region_prism.h region_sphere.h region_union.h remap.h remap_wrap.h replicate.h respa.h run.h set.h shell.h special.h style_angle.h style_atom.h style_bond.h style_command.h style_compute.h style_dihedral.h style_dump.h style_fix.h style_improper.h style_integrate.h style_kspace.h style_minimize.h style_pair.h style_region.h temper.h thermo.h timer.h universe.h update.h variable.h velocity.h verlet.h version.h write_restart.h 
+INC =	angle.h angle_charmm.h angle_cosine.h angle_cosine_delta.h angle_cosine_squared.h angle_harmonic.h angle_hybrid.h angle_table.h atom.h atom_vec.h atom_vec_angle.h atom_vec_atomic.h atom_vec_bond.h atom_vec_charge.h atom_vec_full.h atom_vec_hybrid.h atom_vec_molecular.h bond.h bond_fene.h bond_fene_expand.h bond_harmonic.h bond_hybrid.h bond_morse.h bond_nonlinear.h bond_quartic.h bond_table.h change_box.h comm.h compute.h compute_angle_local.h compute_bond_local.h compute_centro_atom.h compute_cna_atom.h compute_com.h compute_com_molecule.h compute_coord_atom.h compute_dihedral_local.h compute_displace_atom.h compute_erotate_sphere.h compute_group_group.h compute_gyration.h compute_gyration_molecule.h compute_heat_flux.h compute_improper_local.h compute_ke.h compute_ke_atom.h compute_momentum.h compute_msd.h compute_msd_molecule.h compute_pair_local.h compute_pe.h compute_pe_atom.h compute_pressure.h compute_property_atom.h compute_property_local.h compute_property_molecule.h compute_rdf.h compute_reduce.h compute_reduce_region.h compute_stress_atom.h compute_temp.h compute_temp_com.h compute_temp_deform.h compute_temp_partial.h compute_temp_profile.h compute_temp_ramp.h compute_temp_region.h compute_temp_sphere.h create_atoms.h create_box.h delete_atoms.h delete_bonds.h dihedral.h dihedral_charmm.h dihedral_harmonic.h dihedral_helix.h dihedral_hybrid.h dihedral_multi_harmonic.h dihedral_opls.h displace_atoms.h displace_box.h domain.h dump.h dump_atom.h dump_cfg.h dump_custom.h dump_dcd.h dump_local.h dump_xyz.h error.h ewald.h fft3d.h fft3d_wrap.h finish.h fix.h fix_adapt.h fix_addforce.h fix_ave_atom.h fix_ave_correlate.h fix_ave_histo.h fix_ave_spatial.h fix_ave_time.h fix_aveforce.h fix_bond_break.h fix_bond_create.h fix_bond_swap.h fix_box_relax.h fix_deform.h fix_deposit.h fix_drag.h fix_dt_reset.h fix_efield.h fix_enforce2d.h fix_evaporate.h fix_gravity.h fix_heat.h fix_indent.h fix_langevin.h fix_lineforce.h fix_minimize.h fix_momentum.h fix_move.h fix_nh.h fix_nh_sphere.h fix_nph.h fix_nph_sphere.h fix_npt.h fix_npt_sphere.h fix_nve.h fix_nve_limit.h fix_nve_noforce.h fix_nve_sphere.h fix_nvt.h fix_nvt_sllod.h fix_nvt_sphere.h fix_orient_fcc.h fix_planeforce.h fix_press_berendsen.h fix_print.h fix_qeq_comb.h fix_recenter.h fix_respa.h fix_rigid.h fix_rigid_nve.h fix_rigid_nvt.h fix_setforce.h fix_shake.h fix_shear_history.h fix_spring.h fix_spring_rg.h fix_spring_self.h fix_store_force.h fix_store_state.h fix_temp_berendsen.h fix_temp_rescale.h fix_thermal_conductivity.h fix_tmd.h fix_ttm.h fix_viscosity.h fix_viscous.h fix_wall.h fix_wall_harmonic.h fix_wall_lj126.h fix_wall_lj93.h fix_wall_reflect.h fix_wall_region.h force.h group.h improper.h improper_cvff.h improper_harmonic.h improper_hybrid.h input.h integrate.h kspace.h lammps.h lattice.h library.h math_extra.h memory.h min.h min_cg.h min_hftn.h min_linesearch.h min_sd.h minimize.h modify.h neigh_list.h neigh_request.h neighbor.h output.h pack.h pair.h pair_airebo.h pair_born_coul_long.h pair_buck.h pair_buck_coul_cut.h pair_buck_coul_long.h pair_comb.h pair_coul_cut.h pair_coul_debye.h pair_coul_long.h pair_dpd.h pair_dpd_tstat.h pair_eam.h pair_eam_alloy.h pair_eam_fs.h pair_eim.h pair_hybrid.h pair_hybrid_overlay.h pair_lj96_cut.h pair_lj_charmm_coul_charmm.h pair_lj_charmm_coul_charmm_implicit.h pair_lj_charmm_coul_long.h pair_lj_cut.h pair_lj_cut_coul_cut.h pair_lj_cut_coul_debye.h pair_lj_cut_coul_long.h pair_lj_cut_coul_long_tip4p.h pair_lj_expand.h pair_lj_gromacs.h pair_lj_gromacs_coul_gromacs.h pair_lj_smooth.h pair_morse.h pair_soft.h pair_sw.h pair_table.h pair_tersoff.h pair_tersoff_zbl.h pair_yukawa.h pointers.h pppm.h pppm_tip4p.h random_mars.h random_park.h read_data.h read_restart.h region.h region_block.h region_cone.h region_cylinder.h region_intersect.h region_plane.h region_prism.h region_sphere.h region_union.h remap.h remap_wrap.h replicate.h respa.h run.h set.h shell.h special.h style_angle.h style_atom.h style_bond.h style_command.h style_compute.h style_dihedral.h style_dump.h style_fix.h style_improper.h style_integrate.h style_kspace.h style_minimize.h style_pair.h style_region.h temper.h thermo.h timer.h universe.h update.h variable.h velocity.h verlet.h version.h write_restart.h 
 
 OBJ =	$(SRC:.cpp=.o)
 
diff --git a/src/compute_momentum.cpp b/src/compute_momentum.cpp
new file mode 100644
index 0000000000..f8fc0ec6ab
--- /dev/null
+++ b/src/compute_momentum.cpp
@@ -0,0 +1,59 @@
+
+#include <mpi.h>
+#include "compute_momentum.h"
+#include "atom.h"
+#include "update.h"
+#include "force.h"
+#include "domain.h"
+#include "group.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+ComputeMomentum::ComputeMomentum(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal compute momentum command");
+
+  vector_flag = 1;
+  size_vector = 3;
+  extvector = 1;
+  vector = new double[size_vector];
+}
+
+ComputeMomentum::~ComputeMomentum() {
+  delete[] vector;
+}
+
+void ComputeMomentum::init()
+{
+}
+
+void ComputeMomentum::compute_vector()
+{
+  invoked_vector = update->ntimestep;
+
+  double **v = atom->v;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+
+  double mom[3] = {0.0, 0.0, 0.0};
+
+  if (rmass) {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+	for(int j = 0; j < 3; ++j)
+	  mom[j] += rmass[i] * v[i][j];
+      }
+  } else {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit)
+	for(int j = 0; j < 3; ++j)
+	  mom[j] += mass[type[i]] * v[i][j];    
+  }
+
+  MPI_Allreduce(&mom, vector, 3, MPI_DOUBLE, MPI_SUM, world);
+}
diff --git a/src/compute_momentum.h b/src/compute_momentum.h
new file mode 100644
index 0000000000..1e0c52c045
--- /dev/null
+++ b/src/compute_momentum.h
@@ -0,0 +1,36 @@
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(momentum,ComputeMomentum)
+
+#else
+
+#ifndef LMP_COMPUTE_MOMENTUM_H
+#define LMP_COMPUTE_MOMENTUM_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeMomentum : public Compute {
+ public:
+  ComputeMomentum(class LAMMPS *, int, char **);
+  virtual ~ComputeMomentum();
+
+  virtual void init();
+  virtual void compute_vector();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/

From 26347ec80ce8a33a4162d5d5275d8be52d6666fa Mon Sep 17 00:00:00 2001
From: Rupert Nash <r.nash@epcc.ed.ac.uk>
Date: Wed, 19 Jun 2019 13:55:10 +0100
Subject: [PATCH 263/760] Add docs for compute momentum

---
 doc/src/Commands_compute.txt |  1 +
 doc/src/compute.txt          |  1 +
 doc/src/compute_momentum.txt | 45 ++++++++++++++++++++++++++++++++++++
 doc/src/computes.txt         |  1 +
 doc/src/lammps.book          |  1 +
 5 files changed, 49 insertions(+)
 create mode 100644 doc/src/compute_momentum.txt

diff --git a/doc/src/Commands_compute.txt b/doc/src/Commands_compute.txt
index f566702609..0817f44adf 100644
--- a/doc/src/Commands_compute.txt
+++ b/doc/src/Commands_compute.txt
@@ -80,6 +80,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "meso/e/atom"_compute_meso_e_atom.html,
 "meso/rho/atom"_compute_meso_rho_atom.html,
 "meso/t/atom"_compute_meso_t_atom.html,
+"momentum"_compute_momentum.html,
 "msd"_compute_msd.html,
 "msd/chunk"_compute_msd_chunk.html,
 "msd/nongauss"_compute_msd_nongauss.html,
diff --git a/doc/src/compute.txt b/doc/src/compute.txt
index 87dbee57d6..12c6b141b7 100644
--- a/doc/src/compute.txt
+++ b/doc/src/compute.txt
@@ -229,6 +229,7 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "meso/e/atom"_compute_meso_e_atom.html -
 "meso/rho/atom"_compute_meso_rho_atom.html -
 "meso/t/atom"_compute_meso_t_atom.html -
+"momentum"_compute_momentum.html - translational momentum
 "msd"_compute_msd.html - mean-squared displacement of group of atoms
 "msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk
 "msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms
diff --git a/doc/src/compute_momentum.txt b/doc/src/compute_momentum.txt
new file mode 100644
index 0000000000..4db171d42d
--- /dev/null
+++ b/doc/src/compute_momentum.txt
@@ -0,0 +1,45 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+compute momentum command :h3
+
+[Syntax:]
+
+compute ID group-ID momentum :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+momentum = style name of this compute command :ul
+
+[Examples:]
+
+compute 1 all momentum :pre
+
+[Description:]
+
+Define a computation that calculates the translational momentum
+of a group of particles.
+
+The momentum of each particles is computed as m v, where m and v are
+the mass and velocity of the particle.
+
+[Output info:]
+
+This compute calculates a global vector (the summed momentum) on
+length 3. This value can be used by any command that uses a global
+vector value from a compute as input. See the "Howto
+output"_Howto_output.html doc page for an overview of LAMMPS output
+options.
+
+The vector value calculated by this compute is "extensive". The vector
+value will be in momentum "units"_units.html.
+
+[Restrictions:] none
+
+[Related commands:]
+
+[Default:] none
diff --git a/doc/src/computes.txt b/doc/src/computes.txt
index 926b8da222..1c914365b1 100644
--- a/doc/src/computes.txt
+++ b/doc/src/computes.txt
@@ -57,6 +57,7 @@ Computes :h1
    compute_meso_e_atom
    compute_meso_rho_atom
    compute_meso_t_atom
+   compute_momentum
    compute_msd
    compute_msd_chunk
    compute_msd_nongauss
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 2738c9b051..816acd3521 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -468,6 +468,7 @@ compute_ke_rigid.html
 compute_meso_e_atom.html
 compute_meso_rho_atom.html
 compute_meso_t_atom.html
+compute_momentum.html
 compute_msd.html
 compute_msd_chunk.html
 compute_msd_nongauss.html

From 52a3d825ef32729f101d2fe09703b519e3c06b0a Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Wed, 19 Jun 2019 13:35:35 -0400
Subject: [PATCH 264/760] Explain more about advantages of HMA, restrictions,
 point to examples/hma

---
 doc/src/compute_hma.txt | 22 ++++++++++++++++++++--
 1 file changed, 20 insertions(+), 2 deletions(-)

diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt
index c203c281ed..58934be054 100644
--- a/doc/src/compute_hma.txt
+++ b/doc/src/compute_hma.txt
@@ -37,8 +37,24 @@ energy, pressure or heat capacity), using the harmonically-mapped averaging
 (HMA) method. 
 This command yields much higher precision than the equivalent compute commands
 ("compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html, etc.)
-commands during a canonical simulation of an atomic crystal.
+commands during a canonical simulation of an atomic crystal. Specifically,
+near melting HMA can yield averages of a given precision an order of magnitude
+faster than conventional methods, and this only improves as the temperatures is
+lowered.  This is particularly important for evaluating the free energy by
+thermodynamic integration, where the low-temperature contributions are the
+greatest source of statistical uncertainty.  Moreover, HMA has other
+advantages, including smaller potential-truncation effects, finite-size
+effects, smaller timestep inaccuracy, faster equilibration and shorter
+decorrelation time.
 
+HMA should not be used if atoms are expected to diffuse.  It is also
+restricted to simulations in the NVT ensemble.
+
+Computation of the heat capacity with this compute is presently restricted to
+the "lj_smooth_linear"_lj_smooth_linear.html pair style.  Use with other pair
+styles requires an additional method (single2nd) to be implemented in the
+corresponding Pair class.  Computation of the energy and pressure does not
+have this restriction.
 
 In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble
 averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination 
@@ -119,7 +135,9 @@ NOTE: Compute hma should be used when the atoms of the solid do not diffuse. Dif
  
 NOTE: The "fix_modify energy yes"_fix_modify.html command must also be specified if a fix is to contribute potential energy to this command.
 
-:line
+An example input script that uses this compute is included in
+examples/USER/hma/ along with corresponding LAMMPS output showing that the HMA
+properties fluctuate less than the corresponding conventional properties.
 
 [Output info:]
 

From 04cfaae54f99e7a6dc4e1cd4e10408a54f551a64 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Wed, 19 Jun 2019 13:37:41 -0400
Subject: [PATCH 265/760] Fold HMA README into source code in preparation for
 move to MISC

---
 src/USER-HMA/README          | 30 ------------------------------
 src/USER-HMA/compute_hma.cpp | 32 ++++++++++++++++++++++++++++++++
 2 files changed, 32 insertions(+), 30 deletions(-)
 delete mode 100644 src/USER-HMA/README

diff --git a/src/USER-HMA/README b/src/USER-HMA/README
deleted file mode 100644
index b27999341b..0000000000
--- a/src/USER-HMA/README
+++ /dev/null
@@ -1,30 +0,0 @@
-The HMA package implements the compute hma command for LAMMPS, which implements
-harmonically-mapped averaging for crystalline solids.  The current
-implementation handles atomic crystals.
-
-Computing the heat capacity relies on being able to compute the second
-derivative of the energy with respect to atom positions.  This capability is
-provided by the single2 method in Pair, but is currently only implemented for
-the shifted-force LJ potential (lj/smooth/linear).  Pair::single2 takes a single
-pair and (like Pair::single) returns the energy and sets the force as an out
-parameter, but also sets the elements of 6-element double array out parameter,
-which are the unique components of the atomic Hessian tensor for the pair.  A
-helper method exists (Pair::pairTensor), which will compute the tensor from
-linear derivatives and the vector between the positions.  HMA Heat capacity can
-be computed for other models by implementing single2 in those Pair classes.
-
-More information about HMA is available in these publications:
-
-A. J. Schultz, D. A. Kofke, “Comprehensive high-precision high-accuracy
-equation of state and coexistence properties for classical Lennard-Jones
-crystals and low-temperature fluid phases”, J. Chem. Phys. 149, 204508 (2018)
-https://dx.doi.org/10.1063/1.5053714
-
-S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Harmonically Assisted Methods for
-Computing the Free Energy of Classical Crystals by Molecular Simulation: A
-Comparative Study”, J. Chem. Theory Comput. 13, 825-834 (2017)
-https://dx.doi.org/10.1021/acs.jctc.6b01082
-
-S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Very fast averaging of thermal
-properties of crystals by molecular simulation”, Phys. Rev. E 92, 043303 (2015)
-https://dx.doi.org/10.1103/PhysRevE.92.043303
diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp
index bedcda769d..15cadbdd45 100644
--- a/src/USER-HMA/compute_hma.cpp
+++ b/src/USER-HMA/compute_hma.cpp
@@ -11,6 +11,38 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+This compute implements harmonically-mapped averaging for crystalline solids.
+The current implementation handles atomic crystals.
+
+Computing the heat capacity relies on being able to compute the second
+derivative of the energy with respect to atom positions.  This capability is
+provided by the single2 method in Pair, but is currently only implemented for
+the shifted-force LJ potential (lj/smooth/linear).  Pair::single2 takes a single
+pair and (like Pair::single) returns the energy and sets the force as an out
+parameter, but also sets the elements of 6-element double array out parameter,
+which are the unique components of the atomic Hessian tensor for the pair.  A
+helper method exists (Pair::pairTensor), which will compute the tensor from
+linear derivatives and the vector between the positions.  HMA Heat capacity can
+be computed for other models by implementing single2 in those Pair classes.
+
+More information about HMA is available in these publications:
+
+A. J. Schultz, D. A. Kofke, “Comprehensive high-precision high-accuracy
+equation of state and coexistence properties for classical Lennard-Jones
+crystals and low-temperature fluid phases”, J. Chem. Phys. 149, 204508 (2018)
+https://dx.doi.org/10.1063/1.5053714
+
+S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Harmonically Assisted Methods for
+Computing the Free Energy of Classical Crystals by Molecular Simulation: A
+Comparative Study”, J. Chem. Theory Comput. 13, 825-834 (2017)
+https://dx.doi.org/10.1021/acs.jctc.6b01082
+
+S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Very fast averaging of thermal
+properties of crystals by molecular simulation”, Phys. Rev. E 92, 043303 (2015)
+https://dx.doi.org/10.1103/PhysRevE.92.043303
+------------------------------------------------------------------------- */
+
 #include <cmath>
 #include <cstring>
 #include <mpi.h>

From 395a9d3739eef12917d172525de3414b6178ee5c Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Wed, 19 Jun 2019 16:12:15 -0400
Subject: [PATCH 266/760] Fold hma compute into USER-MISC

---
 cmake/CMakeLists.txt                          |  4 ++--
 doc/src/Packages_details.txt                  | 20 -------------------
 doc/src/Packages_user.txt                     |  1 -
 examples/USER/{ => misc}/hma/README           |  0
 examples/USER/{ => misc}/hma/hma.in           |  0
 .../USER/{ => misc}/hma/log.6Nov18.hma.g++.1  |  0
 .../USER/{ => misc}/hma/log.6Nov18.hma.g++.4  |  0
 src/{USER-HMA => USER-MISC}/compute_hma.cpp   |  0
 src/{USER-HMA => USER-MISC}/compute_hma.h     |  0
 9 files changed, 2 insertions(+), 23 deletions(-)
 rename examples/USER/{ => misc}/hma/README (100%)
 rename examples/USER/{ => misc}/hma/hma.in (100%)
 rename examples/USER/{ => misc}/hma/log.6Nov18.hma.g++.1 (100%)
 rename examples/USER/{ => misc}/hma/log.6Nov18.hma.g++.4 (100%)
 rename src/{USER-HMA => USER-MISC}/compute_hma.cpp (100%)
 rename src/{USER-HMA => USER-MISC}/compute_hma.h (100%)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index c2356002b2..911b6f0f15 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -177,8 +177,8 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
   GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ
   REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
   USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS
-  USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-HMA
-  USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
+  USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB
+  USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
   USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC
   USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF
   USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS)
diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 12f63e2e3b..1528adc420 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -76,7 +76,6 @@ as contained in the file name.
 "USER-EFF"_#PKG-USER-EFF,
 "USER-FEP"_#PKG-USER-FEP,
 "USER-H5MD"_#PKG-USER-H5MD,
-"USER-HMA"_#PKG-USER-HMA,
 "USER-INTEL"_#PKG-USER-INTEL,
 "USER-LB"_#PKG-USER-LB,
 "USER-MANIFOLD"_#PKG-USER-MANIFOLD,
@@ -1375,25 +1374,6 @@ lib/h5md/README
 
 :line
 
-USER-HMA package :link(PKG-USER-HMA),h4
-
-[Contents:]
-
-Harmonically mapped averaging for efficient calculation of properties of
-crystalline solids. The compute hma can specify use of HMA for calculation of
-potential energy, pressure and heat capacity.
-
-[Author:] Apoorva Purohit, Andrew Schultz and David Kofke (University at
-Buffalo, NY, USA)
-
-[Supporting info:]
-
-examples/USER/hma/README
-src/USER-HMA/README
-"compute hma"_compute_hma.html :ul
-
-:line
-
 USER-INTEL package :link(PKG-USER-INTEL),h4
 
 [Contents:]
diff --git a/doc/src/Packages_user.txt b/doc/src/Packages_user.txt
index 3ce2a458b6..4210f617ef 100644
--- a/doc/src/Packages_user.txt
+++ b/doc/src/Packages_user.txt
@@ -51,7 +51,6 @@ Package, Description, Doc page, Example, Library
 "USER-EFF"_Packages_details.html#PKG-USER-EFF, electron force field,"pair_style eff/cut"_pair_eff.html, USER/eff, no
 "USER-FEP"_Packages_details.html#PKG-USER-FEP, free energy perturbation,"compute fep"_compute_fep.html, USER/fep, no
 "USER-H5MD"_Packages_details.html#PKG-USER-H5MD, dump output via HDF5,"dump h5md"_dump_h5md.html, n/a, ext
-"USER-HMA"_Packages_details.html#PKG-USER-HMA, compute properties via HMA,"compute hma"_compute_hma.html, USER/hma, no
 "USER-INTEL"_Packages_details.html#PKG-USER-INTEL, optimized Intel CPU and KNL styles,"Speed intel"_Speed_intel.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, no
 "USER-LB"_Packages_details.html#PKG-USER-LB, Lattice Boltzmann fluid,"fix lb/fluid"_fix_lb_fluid.html, USER/lb, no
 "USER-MANIFOLD"_Packages_details.html#PKG-USER-MANIFOLD, motion on 2d surfaces,"fix manifoldforce"_fix_manifoldforce.html, USER/manifold, no
diff --git a/examples/USER/hma/README b/examples/USER/misc/hma/README
similarity index 100%
rename from examples/USER/hma/README
rename to examples/USER/misc/hma/README
diff --git a/examples/USER/hma/hma.in b/examples/USER/misc/hma/hma.in
similarity index 100%
rename from examples/USER/hma/hma.in
rename to examples/USER/misc/hma/hma.in
diff --git a/examples/USER/hma/log.6Nov18.hma.g++.1 b/examples/USER/misc/hma/log.6Nov18.hma.g++.1
similarity index 100%
rename from examples/USER/hma/log.6Nov18.hma.g++.1
rename to examples/USER/misc/hma/log.6Nov18.hma.g++.1
diff --git a/examples/USER/hma/log.6Nov18.hma.g++.4 b/examples/USER/misc/hma/log.6Nov18.hma.g++.4
similarity index 100%
rename from examples/USER/hma/log.6Nov18.hma.g++.4
rename to examples/USER/misc/hma/log.6Nov18.hma.g++.4
diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp
similarity index 100%
rename from src/USER-HMA/compute_hma.cpp
rename to src/USER-MISC/compute_hma.cpp
diff --git a/src/USER-HMA/compute_hma.h b/src/USER-MISC/compute_hma.h
similarity index 100%
rename from src/USER-HMA/compute_hma.h
rename to src/USER-MISC/compute_hma.h

From 599ef7816180f783f8b10864380c3b7bc090f7ef Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 19 Jun 2019 17:13:06 -0400
Subject: [PATCH 267/760] put dump_modify after the list of all dump variant
 doc pages

---
 doc/src/Commands_all.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/Commands_all.txt b/doc/src/Commands_all.txt
index 58ca148555..80f91d5291 100644
--- a/doc/src/Commands_all.txt
+++ b/doc/src/Commands_all.txt
@@ -50,11 +50,11 @@ An alphabetic list of all general LAMMPS commands.
 "dump"_dump.html,
 "dump adios"_dump_adios.html,
 "dump image"_dump_image.html,
-"dump_modify"_dump_modify.html,
 "dump movie"_dump_image.html,
 "dump netcdf"_dump_netcdf.html,
 "dump netcdf/mpiio"_dump_netcdf.html,
 "dump vtk"_dump_vtk.html,
+"dump_modify"_dump_modify.html,
 "dynamical_matrix"_dynamical_matrix.html,
 "echo"_echo.html,
 "fix"_fix.html,

From f54ad0966849752c1636bf89ec090ddb9c7a9a7a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 19 Jun 2019 17:53:40 -0400
Subject: [PATCH 268/760] recreate missing LaTeX files for image-only equations

---
 doc/src/Eqs/angle_class2_p6.tex                | 15 +++++++++++++++
 doc/src/Eqs/angle_cosine_buck6d.tex            | 15 +++++++++++++++
 doc/src/Eqs/improper_inversion_harmonic.tex    | 15 +++++++++++++++
 doc/src/Eqs/pair_agni.tex                      | 18 ++++++++++++++++++
 .../Eqs/{pair_buck6d.txt => pair_buck6d.tex}   |  1 +
 doc/src/Eqs/pair_coul_gauss.tex                | 15 +++++++++++++++
 6 files changed, 79 insertions(+)
 create mode 100644 doc/src/Eqs/angle_class2_p6.tex
 create mode 100644 doc/src/Eqs/angle_cosine_buck6d.tex
 create mode 100644 doc/src/Eqs/improper_inversion_harmonic.tex
 create mode 100644 doc/src/Eqs/pair_agni.tex
 rename doc/src/Eqs/{pair_buck6d.txt => pair_buck6d.tex} (91%)
 create mode 100644 doc/src/Eqs/pair_coul_gauss.tex

diff --git a/doc/src/Eqs/angle_class2_p6.tex b/doc/src/Eqs/angle_class2_p6.tex
new file mode 100644
index 0000000000..37fd87e9ec
--- /dev/null
+++ b/doc/src/Eqs/angle_class2_p6.tex
@@ -0,0 +1,15 @@
+\documentclass[12pt]{article}
+
+\pagestyle{empty}
+\begin{document}
+
+$$
+  E_{a} = K_2\left(\theta - \theta_0\right)^2 + K_3\left(\theta - \theta_0\right)^3 + K_4\left(\theta - \theta_0\right)^4 + K_5\left(\theta - \theta_0\right)^5 + K_6\left(\theta - \theta_0\right)^6
+$$
+
+\end{document}
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: t
+%%% End:
diff --git a/doc/src/Eqs/angle_cosine_buck6d.tex b/doc/src/Eqs/angle_cosine_buck6d.tex
new file mode 100644
index 0000000000..49be2fc8c2
--- /dev/null
+++ b/doc/src/Eqs/angle_cosine_buck6d.tex
@@ -0,0 +1,15 @@
+\documentclass[12pt]{article}
+
+\pagestyle{empty}
+\begin{document}
+
+$$
+  E = K \left[ 1 + \cos(n\theta - \theta_0)\right]
+$$
+
+\end{document}
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: t
+%%% End:
diff --git a/doc/src/Eqs/improper_inversion_harmonic.tex b/doc/src/Eqs/improper_inversion_harmonic.tex
new file mode 100644
index 0000000000..a1607a1149
--- /dev/null
+++ b/doc/src/Eqs/improper_inversion_harmonic.tex
@@ -0,0 +1,15 @@
+\documentclass[12pt]{article}
+
+\pagestyle{empty}
+\begin{document}
+
+$$
+  E = K \left(\theta - \theta_0\right)^2
+$$
+
+\end{document}
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: t
+%%% End:
diff --git a/doc/src/Eqs/pair_agni.tex b/doc/src/Eqs/pair_agni.tex
new file mode 100644
index 0000000000..b9aa7882fc
--- /dev/null
+++ b/doc/src/Eqs/pair_agni.tex
@@ -0,0 +1,18 @@
+\documentclass[12pt]{article}
+
+\pagestyle{empty}
+\begin{document}
+
+\begin{eqnarray*}
+  F_i^u & = & \sum_t^{N_t}\alpha_t \cdot \exp\left[-\frac{\left(d_{i,t}^u\right)^2}{2l^2}\right] \\
+  d_{i,t}^u & = & \left|\left| V_i^u(\eta) - V_t^u(\eta) \right|\right| \\
+  V_i^u(\eta) & = & \sum_{j \neq i}\frac{r^u_{ij}}{r_{ij}} \cdot e^{-\left(\frac{r_{ij}}{\eta} \right)^2} \cdot f_d\left(r_{ij}\right) \\
+  f_d\left(r_{ij}\right) & = & \frac{1}{2} \left[\cos\left(\frac{\pi r_{ij}}{R_c}\right) + 1 \right]
+\end{eqnarray*}
+
+\end{document}
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: t
+%%% End:
diff --git a/doc/src/Eqs/pair_buck6d.txt b/doc/src/Eqs/pair_buck6d.tex
similarity index 91%
rename from doc/src/Eqs/pair_buck6d.txt
rename to doc/src/Eqs/pair_buck6d.tex
index 4888444d8c..903c0685be 100644
--- a/doc/src/Eqs/pair_buck6d.txt
+++ b/doc/src/Eqs/pair_buck6d.tex
@@ -1,6 +1,7 @@
 \documentclass[12pt]{article}
 
 \begin{document}
+\pagestyle{empty}
 
 \begin{eqnarray*}
   E = A e^{-\kappa r} - \frac{C}{r^6} \cdot \frac{1}{1 + D r^{14}} \qquad r < r_c \\
diff --git a/doc/src/Eqs/pair_coul_gauss.tex b/doc/src/Eqs/pair_coul_gauss.tex
new file mode 100644
index 0000000000..1eb9c05a6f
--- /dev/null
+++ b/doc/src/Eqs/pair_coul_gauss.tex
@@ -0,0 +1,15 @@
+\documentclass[12pt]{article}
+
+\pagestyle{empty}
+\begin{document}
+
+$$
+  E = \frac{C_{q_i q_j}}{\epsilon r_{ij}}\,\, \textrm{erf}\left(\alpha_{ij} r_{ij}\right)\quad\quad\quad r < r_c
+$$
+
+\end{document}
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: t
+%%% End:

From fe5e952319a082deb831be24d27e425b8121aca8 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Wed, 19 Jun 2019 19:17:20 -0400
Subject: [PATCH 269/760] Fix docs issues

---
 doc/src/compute_hma.txt                     | 2 +-
 doc/utils/sphinx-config/false_positives.txt | 1 +
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt
index 58934be054..581e4afeb4 100644
--- a/doc/src/compute_hma.txt
+++ b/doc/src/compute_hma.txt
@@ -51,7 +51,7 @@ HMA should not be used if atoms are expected to diffuse.  It is also
 restricted to simulations in the NVT ensemble.
 
 Computation of the heat capacity with this compute is presently restricted to
-the "lj_smooth_linear"_lj_smooth_linear.html pair style.  Use with other pair
+the "pair_lj_smooth_linear"_pair_lj_smooth_linear.html pair style.  Use with other pair
 styles requires an additional method (single2nd) to be implemented in the
 corresponding Pair class.  Computation of the energy and pressure does not
 have this restriction.
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 3166544b10..07a0e4eaf0 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -518,6 +518,7 @@ Dcut
 de
 dE
 De
+decorrelation
 debye
 Debye
 Decius

From c9fc83ef6fefbbb5dd8b94de535fe820750b1dca Mon Sep 17 00:00:00 2001
From: Anne Gunn <agunn@sherprog.com>
Date: Thu, 20 Jun 2019 08:16:20 -0600
Subject: [PATCH 270/760] Move two non-equation images from Eqs folder to JPG
 folder

---
 doc/src/{Eqs => JPG}/dreiding_hbond.jpg | Bin
 doc/src/{Eqs => JPG}/umbrella.jpg       | Bin
 doc/src/improper_fourier.txt            |   2 +-
 doc/src/improper_inversion_harmonic.txt |   2 +-
 doc/src/improper_umbrella.txt           |   2 +-
 doc/src/pair_hbond_dreiding.txt         |   2 +-
 6 files changed, 4 insertions(+), 4 deletions(-)
 rename doc/src/{Eqs => JPG}/dreiding_hbond.jpg (100%)
 rename doc/src/{Eqs => JPG}/umbrella.jpg (100%)

diff --git a/doc/src/Eqs/dreiding_hbond.jpg b/doc/src/JPG/dreiding_hbond.jpg
similarity index 100%
rename from doc/src/Eqs/dreiding_hbond.jpg
rename to doc/src/JPG/dreiding_hbond.jpg
diff --git a/doc/src/Eqs/umbrella.jpg b/doc/src/JPG/umbrella.jpg
similarity index 100%
rename from doc/src/Eqs/umbrella.jpg
rename to doc/src/JPG/umbrella.jpg
diff --git a/doc/src/improper_fourier.txt b/doc/src/improper_fourier.txt
index 8b2021dccd..1b569b3894 100644
--- a/doc/src/improper_fourier.txt
+++ b/doc/src/improper_fourier.txt
@@ -27,7 +27,7 @@ The {fourier} improper style uses the following potential:
 where K is the force constant and omega is the angle between the IL
 axis and the IJK plane:
 
-:c,image(Eqs/umbrella.jpg)
+:c,image(JPG/umbrella.jpg)
 
 If all parameter (see bellow) is not zero, the all the three possible angles will taken in account.
 
diff --git a/doc/src/improper_inversion_harmonic.txt b/doc/src/improper_inversion_harmonic.txt
index 857eaecc5f..bf114daeb0 100644
--- a/doc/src/improper_inversion_harmonic.txt
+++ b/doc/src/improper_inversion_harmonic.txt
@@ -28,7 +28,7 @@ where K is the force constant and omega is the angle evaluated for
 all three axis-plane combinations centered around the atom I.  For
 the IL axis and the IJK plane omega looks as follows:
 
-:c,image(Eqs/umbrella.jpg)
+:c,image(JPG/umbrella.jpg)
 
 Note that the {inversion/harmonic} angle term evaluation differs to
 the "improper_umbrella"_improper_umbrella.html due to the cyclic
diff --git a/doc/src/improper_umbrella.txt b/doc/src/improper_umbrella.txt
index 6c29ec7ac5..9fe6ac07e1 100644
--- a/doc/src/improper_umbrella.txt
+++ b/doc/src/improper_umbrella.txt
@@ -29,7 +29,7 @@ commonly referred to as a classic inversion and used in the
 where K is the force constant and omega is the angle between the IL
 axis and the IJK plane:
 
-:c,image(Eqs/umbrella.jpg)
+:c,image(JPG/umbrella.jpg)
 
 If omega0 = 0 the potential term has a minimum for the planar
 structure.  Otherwise it has two minima at +/- omega0, with a barrier
diff --git a/doc/src/pair_hbond_dreiding.txt b/doc/src/pair_hbond_dreiding.txt
index 9dd0bed87f..ec470f601f 100644
--- a/doc/src/pair_hbond_dreiding.txt
+++ b/doc/src/pair_hbond_dreiding.txt
@@ -46,7 +46,7 @@ Here, {r} is the radial distance between the donor (D) and acceptor
 (A) atoms and {theta} is the bond angle between the acceptor, the
 hydrogen (H) and the donor atoms:
 
-:c,image(Eqs/dreiding_hbond.jpg)
+:c,image(JPG/dreiding_hbond.jpg)
 
 These 3-body interactions can be defined for pairs of acceptor and
 donor atoms, based on atom types.  For each donor/acceptor atom pair,

From bc224bc66ed6e9fdf5a90ea7c2120600c31cbb18 Mon Sep 17 00:00:00 2001
From: Anne Gunn <agunn@sherprog.com>
Date: Thu, 20 Jun 2019 09:15:40 -0600
Subject: [PATCH 271/760] Eliminate a doc build warning. pair_spin_dipole.txt
 was recently edited. Much content was removed and it no longer contained any
 internal reference links. But it still had a link anchor at the bottom. This
 was generating a build warning. I've removed the unused link anchor and an
 unneeded line separator.

---
 doc/src/pair_spin_dipole.txt | 6 ------
 1 file changed, 6 deletions(-)

diff --git a/doc/src/pair_spin_dipole.txt b/doc/src/pair_spin_dipole.txt
index 2f27f91d08..0d6471e07f 100644
--- a/doc/src/pair_spin_dipole.txt
+++ b/doc/src/pair_spin_dipole.txt
@@ -81,9 +81,3 @@ currently supported.
 "fix nve/spin"_fix_nve_spin.html
 
 [Default:] none
-
-:line
-
-:link(Allen2)
-[(Allen)] Allen and Tildesley, Computer Simulation of Liquids,
-Clarendon Press, Oxford, 1987.

From 17bfed3590524da8ba71900ad8719e0fb81744d5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 20 Jun 2019 11:39:41 -0400
Subject: [PATCH 272/760] move non-LaTeX images from doc/src/Eqs folder to
 doc/src/JPG

this also updates links in doc sources referencing them
---
 doc/src/{Eqs => JPG}/dreiding_hbond.jpg | Bin
 doc/src/{Eqs => JPG}/umbrella.jpg       | Bin
 doc/src/improper_fourier.txt            |   2 +-
 doc/src/improper_inversion_harmonic.txt |   2 +-
 doc/src/improper_umbrella.txt           |   2 +-
 doc/src/pair_hbond_dreiding.txt         |   2 +-
 6 files changed, 4 insertions(+), 4 deletions(-)
 rename doc/src/{Eqs => JPG}/dreiding_hbond.jpg (100%)
 rename doc/src/{Eqs => JPG}/umbrella.jpg (100%)

diff --git a/doc/src/Eqs/dreiding_hbond.jpg b/doc/src/JPG/dreiding_hbond.jpg
similarity index 100%
rename from doc/src/Eqs/dreiding_hbond.jpg
rename to doc/src/JPG/dreiding_hbond.jpg
diff --git a/doc/src/Eqs/umbrella.jpg b/doc/src/JPG/umbrella.jpg
similarity index 100%
rename from doc/src/Eqs/umbrella.jpg
rename to doc/src/JPG/umbrella.jpg
diff --git a/doc/src/improper_fourier.txt b/doc/src/improper_fourier.txt
index 8b2021dccd..1b569b3894 100644
--- a/doc/src/improper_fourier.txt
+++ b/doc/src/improper_fourier.txt
@@ -27,7 +27,7 @@ The {fourier} improper style uses the following potential:
 where K is the force constant and omega is the angle between the IL
 axis and the IJK plane:
 
-:c,image(Eqs/umbrella.jpg)
+:c,image(JPG/umbrella.jpg)
 
 If all parameter (see bellow) is not zero, the all the three possible angles will taken in account.
 
diff --git a/doc/src/improper_inversion_harmonic.txt b/doc/src/improper_inversion_harmonic.txt
index 857eaecc5f..bf114daeb0 100644
--- a/doc/src/improper_inversion_harmonic.txt
+++ b/doc/src/improper_inversion_harmonic.txt
@@ -28,7 +28,7 @@ where K is the force constant and omega is the angle evaluated for
 all three axis-plane combinations centered around the atom I.  For
 the IL axis and the IJK plane omega looks as follows:
 
-:c,image(Eqs/umbrella.jpg)
+:c,image(JPG/umbrella.jpg)
 
 Note that the {inversion/harmonic} angle term evaluation differs to
 the "improper_umbrella"_improper_umbrella.html due to the cyclic
diff --git a/doc/src/improper_umbrella.txt b/doc/src/improper_umbrella.txt
index 6c29ec7ac5..9fe6ac07e1 100644
--- a/doc/src/improper_umbrella.txt
+++ b/doc/src/improper_umbrella.txt
@@ -29,7 +29,7 @@ commonly referred to as a classic inversion and used in the
 where K is the force constant and omega is the angle between the IL
 axis and the IJK plane:
 
-:c,image(Eqs/umbrella.jpg)
+:c,image(JPG/umbrella.jpg)
 
 If omega0 = 0 the potential term has a minimum for the planar
 structure.  Otherwise it has two minima at +/- omega0, with a barrier
diff --git a/doc/src/pair_hbond_dreiding.txt b/doc/src/pair_hbond_dreiding.txt
index 9dd0bed87f..ec470f601f 100644
--- a/doc/src/pair_hbond_dreiding.txt
+++ b/doc/src/pair_hbond_dreiding.txt
@@ -46,7 +46,7 @@ Here, {r} is the radial distance between the donor (D) and acceptor
 (A) atoms and {theta} is the bond angle between the acceptor, the
 hydrogen (H) and the donor atoms:
 
-:c,image(Eqs/dreiding_hbond.jpg)
+:c,image(JPG/dreiding_hbond.jpg)
 
 These 3-body interactions can be defined for pairs of acceptor and
 donor atoms, based on atom types.  For each donor/acceptor atom pair,

From 6760866f447cbc3abe90d4ff7ec42c5192e48576 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 20 Jun 2019 11:49:53 -0400
Subject: [PATCH 273/760] integrate pair styles spin/dipole/cut and
 spin/dipole/long properly into docs

---
 doc/src/Commands_pair.txt    | 2 ++
 doc/src/Packages_details.txt | 2 ++
 doc/src/lammps.book          | 1 +
 doc/src/pair_spin_dipole.txt | 5 -----
 doc/src/pair_style.txt       | 2 ++
 doc/src/pairs.txt            | 1 +
 6 files changed, 8 insertions(+), 5 deletions(-)

diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt
index fea085b4ed..6077fad8ec 100644
--- a/doc/src/Commands_pair.txt
+++ b/doc/src/Commands_pair.txt
@@ -222,6 +222,8 @@ OPT.
 "sph/rhosum"_pair_sph_rhosum.html,
 "sph/taitwater"_pair_sph_taitwater.html,
 "sph/taitwater/morris"_pair_sph_taitwater_morris.html,
+"spin/dipole/cut"_pair_spin_dipole.html,
+"spin/dipole/long"_pair_spin_dipole.html,
 "spin/dmi"_pair_spin_dmi.html,
 "spin/exchange"_pair_spin_exchange.html,
 "spin/magelec"_pair_spin_magelec.html,
diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 1528adc420..bd5addda6f 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -911,6 +911,8 @@ the usual manner via MD.  Various pair, fix, and compute styles.
 
 src/SPIN: filenames -> commands
 "Howto spins"_Howto_spins.html
+"pair_style spin/dipole/cut"_pair_spin_dipole.html
+"pair_style spin/dipole/long"_pair_spin_dipole.html
 "pair_style spin/dmi"_pair_spin_dmi.html
 "pair_style spin/exchange"_pair_spin_exchange.html
 "pair_style spin/magelec"_pair_spin_magelec.html
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 2738c9b051..8abe9cffa1 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -647,6 +647,7 @@ pair_sph_lj.html
 pair_sph_rhosum.html
 pair_sph_taitwater.html
 pair_sph_taitwater_morris.html
+pair_spin_dipole.html
 pair_spin_dmi.html
 pair_spin_exchange.html
 pair_spin_magelec.html
diff --git a/doc/src/pair_spin_dipole.txt b/doc/src/pair_spin_dipole.txt
index 2f27f91d08..01ac965be7 100644
--- a/doc/src/pair_spin_dipole.txt
+++ b/doc/src/pair_spin_dipole.txt
@@ -82,8 +82,3 @@ currently supported.
 
 [Default:] none
 
-:line
-
-:link(Allen2)
-[(Allen)] Allen and Tildesley, Computer Simulation of Liquids,
-Clarendon Press, Oxford, 1987.
diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt
index e305bc705d..8a35e5a467 100644
--- a/doc/src/pair_style.txt
+++ b/doc/src/pair_style.txt
@@ -284,6 +284,8 @@ accelerated styles exist.
 "sph/rhosum"_pair_sph_rhosum.html -
 "sph/taitwater"_pair_sph_taitwater.html -
 "sph/taitwater/morris"_pair_sph_taitwater_morris.html -
+"spin/dipole/cut"_pair_spin_dipole.html -
+"spin/dipole/long"_pair_spin_dipole.html -
 "spin/dmi"_pair_spin_dmi.html -
 "spin/exchange"_pair_spin_exchange.html -
 "spin/magelec"_pair_spin_magelec.html -
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index babdd2d1cc..2f63f18bad 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -105,6 +105,7 @@ Pair Styles :h1
    pair_sph_rhosum
    pair_sph_taitwater
    pair_sph_taitwater_morris
+   pair_spin_dipole
    pair_spin_dmi
    pair_spin_exchange
    pair_spin_magelec

From 128d021c10c2c0d4fd54bd81d7c49f82bf2dc0a9 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Thu, 20 Jun 2019 13:13:13 -0500
Subject: [PATCH 274/760] Update to latest prototype for SimulatorModel
 interface

---
 src/KIM/kim_style.cpp | 11 ++++++-----
 1 file changed, 6 insertions(+), 5 deletions(-)

diff --git a/src/KIM/kim_style.cpp b/src/KIM/kim_style.cpp
index 814da6b188..b67360ce82 100644
--- a/src/KIM/kim_style.cpp
+++ b/src/KIM/kim_style.cpp
@@ -68,8 +68,9 @@
 #include "variable.h"
 #include "fix_store_kim.h"
 
+//@@@@@ Need to switch to c-bindings when they are available.
 #include "KIM_SimulatorModel.hpp"
-
+//@@@@@
 
 using namespace LAMMPS_NS;
 
@@ -131,6 +132,7 @@ void KimStyle::do_init(char *model)
   fix_store->setptr("units_to", (void *) units_to);
 
   int kimerror;
+  // @@@@@ switch to c-bindings when they are available
   KIM::SimulatorModel * simulatorModel;
   kimerror = KIM::SimulatorModel::Create(model,&simulatorModel);
 
@@ -176,7 +178,7 @@ void KimStyle::do_init(char *model)
 
   // reset template map.
 
-  simulatorModel->ClearTemplateMap();
+  simulatorModel->OpenAndInitializeTemplateMap();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -206,8 +208,7 @@ void KimStyle::do_defn(int narg, char **arg)
     const std::string *sim_name, *sim_version;
     std::string atom_type_sym_list;
 
-    simulatorModel->GetSimulatorName(&sim_name);
-    simulatorModel->GetSimulatorVersion(&sim_version);
+    simulatorModel->GetSimulatorNameAndVersion(&sim_name, &sim_version);
 
     if (comm->me == 0) {
       std::string mesg("Using KIM Simulator Model : ");
@@ -292,7 +293,7 @@ void KimStyle::do_defn(int narg, char **arg)
     if (sim_model_idx < 0)
       error->all(FLERR,"KIM Simulator Model has no Model definition");
 
-    simulatorModel->ClearTemplateMap();
+    simulatorModel->OpenAndInitializeTemplateMap();
 
   } else {
 

From 0613c10395ab286a0dd7c82e1f0ab092bdacbb5a Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Thu, 20 Jun 2019 16:45:45 -0500
Subject: [PATCH 275/760] Work on kim_style for latest definition prototype

---
 examples/kim/in.kim.lj.simulator_model |   9 +-
 src/KIM/kim_style.cpp                  | 286 ++++++++++++++++---------
 src/KIM/kim_style.h                    |  34 ++-
 3 files changed, 217 insertions(+), 112 deletions(-)

diff --git a/examples/kim/in.kim.lj.simulator_model b/examples/kim/in.kim.lj.simulator_model
index 15b26c3c64..01ee5aa64c 100644
--- a/examples/kim/in.kim.lj.simulator_model
+++ b/examples/kim/in.kim.lj.simulator_model
@@ -14,12 +14,11 @@ variable	xx equal 20*$x
 variable	yy equal 20*$y
 variable	zz equal 20*$z
 
-units		metal
-atom_style	atomic
+echo            both
+#kim_style       model LennardJones_Ar metal
+kim_style       model Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real unit_conversion_mode
 newton          on
 
-kim_style       init LennardJones_Ar
-
 lattice		fcc 4.4300
 region		box block 0 ${xx} 0 ${yy} 0 ${zz}
 create_box	1 box
@@ -28,7 +27,7 @@ create_atoms	1 box
 #pair_style	lj/cut 8.1500
 #pair_coeff	1 1 0.0104 3.4000
 
-kim_style      define Ar
+kim_style       setup Au
 
 mass		1 39.95
 velocity	all create 200.0 232345 loop geom
diff --git a/src/KIM/kim_style.cpp b/src/KIM/kim_style.cpp
index b67360ce82..fcc3f33aa2 100644
--- a/src/KIM/kim_style.cpp
+++ b/src/KIM/kim_style.cpp
@@ -51,7 +51,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Designed for use with the kim-api-2.0.2 (and newer) package
+   Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
 #include <cstring>
@@ -68,6 +68,9 @@
 #include "variable.h"
 #include "fix_store_kim.h"
 
+extern "C" {
+#include "KIM_SimulatorHeaders.h"
+}
 //@@@@@ Need to switch to c-bindings when they are available.
 #include "KIM_SimulatorModel.hpp"
 //@@@@@
@@ -78,42 +81,188 @@ using namespace LAMMPS_NS;
 
 void KimStyle::command(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR,"Illegal kim_style command");
+  if ((narg < 2) || (narg > 4)) error->all(FLERR,"Illegal kim_style command");
 
-  units_from = NULL;
-  units_to = NULL;
-
-  if (strcmp(arg[0],"init") == 0) {
+  if (strcmp(arg[0],"model") == 0) {
     if (domain->box_exist)
-      error->all(FLERR,"Must use 'kim_style init' command before "
+      error->all(FLERR,"Must use 'kim_style model' command before "
                  "simulation box is defined");
-    int len = strlen(arg[1])+1;
-    char *model = new char[len];
-    strcpy(model,arg[1]);
+    int len1 = strlen(arg[1])+1;
+    int len2 = strlen(arg[2])+1;
+    char *model_name = new char[len1]; strcpy(model_name,arg[1]);
+    char *user_units = new char[len2]; strcpy(user_units,arg[2]);
+    if (narg == 4) {
+      if (strcmp(arg[3],"unit_conversion_mode")==0) unit_conversion_mode = true;
+      else { error->all(FLERR,"Illegal kim_style command"); }
+    } else unit_conversion_mode = false;
 
-    int args_done = do_units(narg-2,arg-2);
-    if (narg > (args_done + 2))
-      error->all(FLERR,"Illegal kim_style command");
-    do_init(model);
-    do_variables();
-  } else if (strcmp(arg[0],"define") == 0) {
+    char *model_units;
+    determine_model_type_and_units(model_name, user_units, &model_units);
+
+    do_init(model_name, user_units, model_units);
+    if (unit_conversion_mode) do_variables(user_units, model_units);
+  } else if (strcmp(arg[0],"setup") == 0) {
     if (!domain->box_exist)
-      error->all(FLERR,"Must use 'kim_style define' command after "
+      error->all(FLERR,"Must use 'kim_style setup' command after "
                  "simulation box is defined");
-    int args_done = do_units(narg-1,arg-1);
-    do_defn(narg - (args_done+1),arg + (args_done+1));
-  } else if (strcmp(arg[0],"unit_variables") == 0) {
-    int args_done = do_units(narg,arg);
-    if (narg > args_done)
-      error->all(FLERR,"Illegal kim_style command");
-    do_variables();
+    do_setup(narg-1,++arg);
   } else error->all(FLERR,"Illegal kim_style command");
 }
 
 
 /* ---------------------------------------------------------------------- */
+namespace {
+void get_kim_unit_names(
+    char const * const system,
+    KIM_LengthUnit & lengthUnit,
+    KIM_EnergyUnit & energyUnit,
+    KIM_ChargeUnit & chargeUnit,
+    KIM_TemperatureUnit & temperatureUnit,
+    KIM_TimeUnit & timeUnit,
+    Error * error)
+{
+  if ((strcmp(system,"real")==0)) {
+    lengthUnit = KIM_LENGTH_UNIT_A;
+    energyUnit = KIM_ENERGY_UNIT_kcal_mol;
+    chargeUnit = KIM_CHARGE_UNIT_e;
+    temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+    timeUnit = KIM_TIME_UNIT_fs;
+  } else if ((strcmp(system,"metal")==0)) {
+    lengthUnit = KIM_LENGTH_UNIT_A;
+    energyUnit = KIM_ENERGY_UNIT_eV;
+    chargeUnit = KIM_CHARGE_UNIT_e;
+    temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+    timeUnit = KIM_TIME_UNIT_ps;
+  } else if ((strcmp(system,"si")==0)) {
+    lengthUnit = KIM_LENGTH_UNIT_m;
+    energyUnit = KIM_ENERGY_UNIT_J;
+    chargeUnit = KIM_CHARGE_UNIT_C;
+    temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+    timeUnit = KIM_TIME_UNIT_s;
+  } else if ((strcmp(system,"cgs")==0)) {
+    lengthUnit = KIM_LENGTH_UNIT_cm;
+    energyUnit = KIM_ENERGY_UNIT_erg;
+    chargeUnit = KIM_CHARGE_UNIT_statC;
+    temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+    timeUnit = KIM_TIME_UNIT_s;
+  } else if ((strcmp(system,"electron")==0)) {
+    lengthUnit = KIM_LENGTH_UNIT_Bohr;
+    energyUnit = KIM_ENERGY_UNIT_Hartree;
+    chargeUnit = KIM_CHARGE_UNIT_e;
+    temperatureUnit = KIM_TEMPERATURE_UNIT_K;
+    timeUnit = KIM_TIME_UNIT_fs;
+  } else if ((strcmp(system,"lj")==0)) {
+    error->all(FLERR,"LAMMPS unit_style lj not supported by KIM models");
+  } else {
+    error->all(FLERR,"Unknown unit_style");
+  }
+}
+}  // namespace
+void KimStyle::determine_model_type_and_units(char * model_name,
+                                              char * user_units,
+                                              char ** model_units)
+{
+  KIM_LengthUnit lengthUnit;
+  KIM_EnergyUnit energyUnit;
+  KIM_ChargeUnit chargeUnit;
+  KIM_TemperatureUnit temperatureUnit;
+  KIM_TimeUnit timeUnit;
+  int units_accepted;
+  KIM_Model * kim_MO;
 
-void KimStyle::do_init(char *model)
+  get_kim_unit_names(user_units, lengthUnit, energyUnit,
+                     chargeUnit, temperatureUnit, timeUnit, error);
+  int kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased,
+                                   lengthUnit,
+                                   energyUnit,
+                                   chargeUnit,
+                                   temperatureUnit,
+                                   timeUnit,
+                                   model_name,
+                                   &units_accepted,
+                                   &kim_MO);
+
+  if (!kim_error)  // model is an MO
+  {
+    model_type = MO;
+    KIM_Model_Destroy(&kim_MO);
+
+    if (units_accepted)
+    {
+      int len=strlen(user_units);
+      *model_units = new char[len]; strcpy(*model_units,user_units);
+      return;
+    }
+    else if (unit_conversion_mode)
+    {
+      int const num_systems = 5;
+      char const * const systems[num_systems]
+          = {"metal", "real", "si", "cgs", "electron"};
+      for (int i=0; i < num_systems; ++i)
+      {
+        get_kim_unit_names(systems[i], lengthUnit, energyUnit,
+                           chargeUnit, temperatureUnit, timeUnit, error);
+        kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased,
+                                     lengthUnit,
+                                     energyUnit,
+                                     chargeUnit,
+                                     temperatureUnit,
+                                     timeUnit,
+                                     model_name,
+                                     &units_accepted,
+                                     &kim_MO);
+        KIM_Model_Destroy(&kim_MO);
+        if (units_accepted)
+        {
+          int len=strlen(systems[i]);
+          *model_units = new char[len]; strcpy(*model_units,systems[i]);
+          return;
+        }
+      }
+      error->all(FLERR,"KIM Model does not support any lammps unit system");
+    }
+    else
+    {
+      error->all(FLERR,"KIM Model does not support the requested unit system");
+    }
+  }
+
+  KIM::SimulatorModel * kim_SM;
+  kim_error = KIM::SimulatorModel::Create(model_name, &kim_SM);
+  if (kim_error)
+  {
+    error->all(FLERR,"KIM model name not found");
+  }
+  model_type = SM;
+
+  int sim_fields;
+  int sim_lines;
+  std::string const * sim_field;
+  std::string const * sim_value;
+  kim_SM->GetNumberOfSimulatorFields(&sim_fields);
+  kim_SM->CloseTemplateMap();
+  for (int i=0; i < sim_fields; ++i) {
+    kim_SM->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
+
+    if (*sim_field == "units") {
+      kim_SM->GetSimulatorFieldLine(i,0,&sim_value);
+      int len=(*sim_value).length();
+      *model_units = new char[len]; strcpy(*model_units,sim_value->c_str());
+      break;
+    }
+  }
+  KIM::SimulatorModel::Destroy(&kim_SM);
+
+  if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0))
+  {
+    error->all(FLERR,"Incompatible units for KIM Simulator Model");
+  }
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void KimStyle::do_init(char *model_name, char *user_units, char* model_units)
 {
   // create storage proxy fix. delete existing fix, if needed.
 
@@ -127,14 +276,20 @@ void KimStyle::do_init(char *model)
   ifix = modify->find_fix("KIM_MODEL_STORE");
 
   FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
-  fix_store->setptr("model_name", (void *) model);
-  fix_store->setptr("units_from", (void *) units_from);
-  fix_store->setptr("units_to", (void *) units_to);
+  fix_store->setptr("model_name", (void *) model_name);
+  fix_store->setptr("user_units", (void *) user_units);
+  fix_store->setptr("model_units", (void *) model_units);
+
+  // set units
+
+  std::string cmd("units ");
+  cmd += model_units;
+  input->one(cmd.c_str());
 
   int kimerror;
   // @@@@@ switch to c-bindings when they are available
   KIM::SimulatorModel * simulatorModel;
-  kimerror = KIM::SimulatorModel::Create(model,&simulatorModel);
+  kimerror = KIM::SimulatorModel::Create(model_name,&simulatorModel);
 
   // not a Kim Simulator Model; nothing else to do here.
 
@@ -150,19 +305,6 @@ void KimStyle::do_init(char *model)
   const std::string *sim_field, *sim_value;
   simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
 
-  // set units
-
-  for (int i=0; i < sim_fields; ++i) {
-    simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
-    if (*sim_field == "units") {
-      simulatorModel->GetSimulatorFieldLine(i,0,&sim_value);
-      std::string cmd("units ");
-      cmd += *sim_value;
-      input->one(cmd.c_str());
-      break;
-    }
-  }
-
   // init model
 
   for (int i=0; i < sim_fields; ++i) {
@@ -183,7 +325,7 @@ void KimStyle::do_init(char *model)
 
 /* ---------------------------------------------------------------------- */
 
-void KimStyle::do_defn(int narg, char **arg)
+void KimStyle::do_setup(int narg, char **arg)
 {
   if (narg != atom->ntypes)
     error->all(FLERR,"Illegal kim_style command");
@@ -201,7 +343,7 @@ void KimStyle::do_defn(int narg, char **arg)
     FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
     model = (char *)fix_store->getptr("model_name");
     simulatorModel = (KIM::SimulatorModel *)fix_store->getptr("simulator_model");
-  } else error->all(FLERR,"Must use 'kim_style init' before 'kim_style define'");
+  } else error->all(FLERR,"Must use 'kim_style model' before 'kim_style setup'");
 
   if (simulatorModel) {
 
@@ -317,62 +459,11 @@ void KimStyle::do_defn(int narg, char **arg)
 
 /* ---------------------------------------------------------------------- */
 
-int KimStyle::do_units(int narg, char **arg)
+void KimStyle::do_variables(char *user_units, char *model_units)
 {
-  // retrieve custom units setting if kim_style had been called before
-
-  int ifix = modify->find_fix("KIM_MODEL_STORE");
-  FixStoreKIM *fix_store = NULL;
-  if (ifix >= 0) {
-    fix_store = (FixStoreKIM *) modify->fix[ifix];
-    units_from = (char *)fix_store->getptr("units_from");
-    units_to = (char *)fix_store->getptr("units_to");
-  }
-
-  if (narg < 2) return 0;
-  int iarg=0;
-  for (iarg = 0; iarg < narg; iarg += 2) {
-    if (strcmp(arg[iarg],"unit_variables") == 0) {
-      if (narg > iarg+2) error->all(FLERR,"Illegal kim_style command");
-      if (strcmp(arg[iarg+1],"NULL") == 0) {
-        delete[] units_to;
-        units_to = NULL;
-      } else {
-        int len = strlen(arg[iarg+1])+1;
-        delete[] units_to;
-        units_to = new char[len];
-        strcpy(units_to,arg[iarg+1]);
-      }
-      if (fix_store) fix_store->setptr("units_to",units_to);
-    } else if (strcmp(arg[iarg],"unit_from") == 0) {
-      if (narg > iarg+2) error->all(FLERR,"Illegal kim_style command");
-      if (strcmp(arg[iarg+1],"NULL") == 0) {
-        delete[] units_from;
-        units_from = NULL;
-      } else {
-        int len = strlen(arg[iarg+1])+1;
-        delete[] units_from;
-        units_from = new char[len];
-        strcpy(units_from,arg[iarg+1]);
-      }
-      if (fix_store) fix_store->setptr("units_from",units_from);
-    } else return iarg;
-  }
-  return iarg;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void KimStyle::do_variables()
-{
-  char *from, *to;
+  char *from = user_units, *to = model_units;
   Variable *variable = input->variable;
 
-  if (units_from) from = units_from;
-  else from = update->unit_style;
-  if (units_to) to = units_to;
-  else to = update->unit_style;
-
   // refuse convertion from or to reduced units
 
   if ((strcmp(from,"lj") == 0) || (strcmp(to,"lj") == 0))
@@ -381,6 +472,7 @@ void KimStyle::do_variables()
   // get index to internal style variables. create, if needed.
   // default to conversion factor 1.0 for newly created variables
 
+  // @@@@@@ below needs to be updated to use Ellad's luc.
   int v_length, v_mass, v_time;
   char *args[3];
   args[1] = (char *)"internal";
diff --git a/src/KIM/kim_style.h b/src/KIM/kim_style.h
index 36084183ee..b7ff47404f 100644
--- a/src/KIM/kim_style.h
+++ b/src/KIM/kim_style.h
@@ -51,7 +51,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Designed for use with the kim-api-2.0.2 (and newer) package
+   Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
 #ifdef COMMAND_CLASS
@@ -72,12 +72,14 @@ class KimStyle : protected Pointers {
   KimStyle(class LAMMPS *lmp) : Pointers(lmp) {};
   void command(int, char **);
  private:
-  char *units_from;
-  char *units_to;
-  void do_init(char *);
-  void do_defn(int, char **);
-  int do_units(int, char **);
-  void do_variables();
+  enum model_type_enum {MO, SM};
+  model_type_enum model_type;
+  bool unit_conversion_mode;
+
+  void determine_model_type_and_units(char *, char *, char **);
+  void do_init(char *, char *, char *);
+  void do_setup(int, char **);
+  void do_variables(char*, char*);
 };
 
 }
@@ -91,15 +93,27 @@ E: Illegal kim_style command
 
 Incorrect number or kind of arguments to kim_style.
 
-E: Must use 'kim_style init' command before simulation box is defined
+E: Must use 'kim_style model' command before simulation box is defined
 
 Self-explanatory.
 
-E: Must use 'kim_style define' command after simulation box is defined
+E: Must use 'kim_style setup' command after simulation box is defined
 
 Self-explanatory.
 
-E: Must use 'kim_style init' command before 'kim_style define'
+E: Must use 'kim_style model' command before 'kim_style setup'
+
+Self-explanatory.
+
+E: KIM Model does not support the requested unit system
+
+Self-explanatory.
+
+E: KIM Model does not support any lammps unit system
+
+Self-explanatory.
+
+E: KIM model name not found
 
 Self-explanatory.
 

From c460d05bc628de96374bdbcf9ae81dabb0c15ac2 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 21 Jun 2019 00:26:44 -0600
Subject: [PATCH 276/760] Added NULL initialization for snaptr

---
 src/SNAP/pair_snap.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 6eb05f85a4..f9ba8922a0 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -52,6 +52,7 @@ PairSNAP::PairSNAP(LAMMPS *lmp) : Pair(lmp)
   beta_max = 0;
   beta = NULL;
   bispectrum = NULL;
+  snaptr = NULL;
 }
 
 /* ---------------------------------------------------------------------- */

From 1bb18ebde4dec8dab43741b4b9c005f732200214 Mon Sep 17 00:00:00 2001
From: Rupert Nash <r.nash@epcc.ed.ac.uk>
Date: Fri, 21 Jun 2019 15:50:52 +0100
Subject: [PATCH 277/760] rollback unneeded change to Makefile.list per review

---
 src/Makefile.list | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/Makefile.list b/src/Makefile.list
index 6e4c9726a6..65bbebca09 100644
--- a/src/Makefile.list
+++ b/src/Makefile.list
@@ -7,9 +7,9 @@ SHELL = /bin/sh
 ROOT =	lmp
 EXE =	$(ROOT)_$@
 
-SRC =	angle.cpp angle_charmm.cpp angle_cosine.cpp angle_cosine_delta.cpp angle_cosine_squared.cpp angle_harmonic.cpp angle_hybrid.cpp angle_table.cpp atom.cpp atom_vec.cpp atom_vec_angle.cpp atom_vec_atomic.cpp atom_vec_bond.cpp atom_vec_charge.cpp atom_vec_full.cpp atom_vec_hybrid.cpp atom_vec_molecular.cpp bond.cpp bond_fene.cpp bond_fene_expand.cpp bond_harmonic.cpp bond_hybrid.cpp bond_morse.cpp bond_nonlinear.cpp bond_quartic.cpp bond_table.cpp change_box.cpp comm.cpp compute.cpp compute_angle_local.cpp compute_bond_local.cpp compute_centro_atom.cpp compute_cna_atom.cpp compute_com.cpp compute_com_molecule.cpp compute_coord_atom.cpp compute_dihedral_local.cpp compute_displace_atom.cpp compute_erotate_sphere.cpp compute_group_group.cpp compute_gyration.cpp compute_gyration_molecule.cpp compute_heat_flux.cpp compute_improper_local.cpp compute_ke.cpp compute_ke_atom.cpp compute_momentum.cpp compute_msd.cpp compute_msd_molecule.cpp compute_pair_local.cpp compute_pe.cpp compute_pe_atom.cpp compute_pressure.cpp compute_property_atom.cpp compute_property_local.cpp compute_property_molecule.cpp compute_rdf.cpp compute_reduce.cpp compute_reduce_region.cpp compute_stress_atom.cpp compute_temp.cpp compute_temp_com.cpp compute_temp_deform.cpp compute_temp_partial.cpp compute_temp_profile.cpp compute_temp_ramp.cpp compute_temp_region.cpp compute_temp_sphere.cpp create_atoms.cpp create_box.cpp delete_atoms.cpp delete_bonds.cpp dihedral.cpp dihedral_charmm.cpp dihedral_harmonic.cpp dihedral_helix.cpp dihedral_hybrid.cpp dihedral_multi_harmonic.cpp dihedral_opls.cpp displace_atoms.cpp displace_box.cpp domain.cpp dump.cpp dump_atom.cpp dump_cfg.cpp dump_custom.cpp dump_dcd.cpp dump_local.cpp dump_xyz.cpp error.cpp ewald.cpp fft3d.cpp fft3d_wrap.cpp finish.cpp fix.cpp fix_adapt.cpp fix_addforce.cpp fix_ave_atom.cpp fix_ave_correlate.cpp fix_ave_histo.cpp fix_ave_spatial.cpp fix_ave_time.cpp fix_aveforce.cpp fix_bond_break.cpp fix_bond_create.cpp fix_bond_swap.cpp fix_box_relax.cpp fix_deform.cpp fix_deposit.cpp fix_drag.cpp fix_dt_reset.cpp fix_efield.cpp fix_enforce2d.cpp fix_evaporate.cpp fix_gravity.cpp fix_heat.cpp fix_indent.cpp fix_langevin.cpp fix_lineforce.cpp fix_minimize.cpp fix_momentum.cpp fix_move.cpp fix_nh.cpp fix_nh_sphere.cpp fix_nph.cpp fix_nph_sphere.cpp fix_npt.cpp fix_npt_sphere.cpp fix_nve.cpp fix_nve_limit.cpp fix_nve_noforce.cpp fix_nve_sphere.cpp fix_nvt.cpp fix_nvt_sllod.cpp fix_nvt_sphere.cpp fix_orient_fcc.cpp fix_planeforce.cpp fix_press_berendsen.cpp fix_print.cpp fix_qeq_comb.cpp fix_recenter.cpp fix_respa.cpp fix_rigid.cpp fix_rigid_nve.cpp fix_rigid_nvt.cpp fix_setforce.cpp fix_shake.cpp fix_shear_history.cpp fix_spring.cpp fix_spring_rg.cpp fix_spring_self.cpp fix_store_force.cpp fix_store_state.cpp fix_temp_berendsen.cpp fix_temp_rescale.cpp fix_thermal_conductivity.cpp fix_tmd.cpp fix_ttm.cpp fix_viscosity.cpp fix_viscous.cpp fix_wall.cpp fix_wall_harmonic.cpp fix_wall_lj126.cpp fix_wall_lj93.cpp fix_wall_reflect.cpp fix_wall_region.cpp force.cpp group.cpp improper.cpp improper_cvff.cpp improper_harmonic.cpp improper_hybrid.cpp input.cpp integrate.cpp kspace.cpp lammps.cpp lattice.cpp library.cpp main.cpp memory.cpp min.cpp min_cg.cpp min_hftn.cpp min_linesearch.cpp min_sd.cpp minimize.cpp modify.cpp neigh_bond.cpp neigh_derive.cpp neigh_full.cpp neigh_gran.cpp neigh_half_bin.cpp neigh_half_multi.cpp neigh_half_nsq.cpp neigh_list.cpp neigh_request.cpp neigh_respa.cpp neigh_stencil.cpp neighbor.cpp output.cpp pack.cpp pair.cpp pair_airebo.cpp pair_born_coul_long.cpp pair_buck.cpp pair_buck_coul_cut.cpp pair_buck_coul_long.cpp pair_comb.cpp pair_coul_cut.cpp pair_coul_debye.cpp pair_coul_long.cpp pair_dpd.cpp pair_dpd_tstat.cpp pair_eam.cpp pair_eam_alloy.cpp pair_eam_fs.cpp pair_eim.cpp pair_hybrid.cpp pair_hybrid_overlay.cpp pair_lj96_cut.cpp pair_lj_charmm_coul_charmm.cpp pair_lj_charmm_coul_charmm_implicit.cpp pair_lj_charmm_coul_long.cpp pair_lj_cut.cpp pair_lj_cut_coul_cut.cpp pair_lj_cut_coul_debye.cpp pair_lj_cut_coul_long.cpp pair_lj_cut_coul_long_tip4p.cpp pair_lj_expand.cpp pair_lj_gromacs.cpp pair_lj_gromacs_coul_gromacs.cpp pair_lj_smooth.cpp pair_morse.cpp pair_soft.cpp pair_sw.cpp pair_table.cpp pair_tersoff.cpp pair_tersoff_zbl.cpp pair_yukawa.cpp pppm.cpp pppm_tip4p.cpp random_mars.cpp random_park.cpp read_data.cpp read_restart.cpp region.cpp region_block.cpp region_cone.cpp region_cylinder.cpp region_intersect.cpp region_plane.cpp region_prism.cpp region_sphere.cpp region_union.cpp remap.cpp remap_wrap.cpp replicate.cpp respa.cpp run.cpp set.cpp shell.cpp special.cpp temper.cpp thermo.cpp timer.cpp universe.cpp update.cpp variable.cpp velocity.cpp verlet.cpp write_restart.cpp 
+SRC =	angle.cpp angle_charmm.cpp angle_cosine.cpp angle_cosine_delta.cpp angle_cosine_squared.cpp angle_harmonic.cpp angle_hybrid.cpp angle_table.cpp atom.cpp atom_vec.cpp atom_vec_angle.cpp atom_vec_atomic.cpp atom_vec_bond.cpp atom_vec_charge.cpp atom_vec_full.cpp atom_vec_hybrid.cpp atom_vec_molecular.cpp bond.cpp bond_fene.cpp bond_fene_expand.cpp bond_harmonic.cpp bond_hybrid.cpp bond_morse.cpp bond_nonlinear.cpp bond_quartic.cpp bond_table.cpp change_box.cpp comm.cpp compute.cpp compute_angle_local.cpp compute_bond_local.cpp compute_centro_atom.cpp compute_cna_atom.cpp compute_com.cpp compute_com_molecule.cpp compute_coord_atom.cpp compute_dihedral_local.cpp compute_displace_atom.cpp compute_erotate_sphere.cpp compute_group_group.cpp compute_gyration.cpp compute_gyration_molecule.cpp compute_heat_flux.cpp compute_improper_local.cpp compute_ke.cpp compute_ke_atom.cpp compute_msd.cpp compute_msd_molecule.cpp compute_pair_local.cpp compute_pe.cpp compute_pe_atom.cpp compute_pressure.cpp compute_property_atom.cpp compute_property_local.cpp compute_property_molecule.cpp compute_rdf.cpp compute_reduce.cpp compute_reduce_region.cpp compute_stress_atom.cpp compute_temp.cpp compute_temp_com.cpp compute_temp_deform.cpp compute_temp_partial.cpp compute_temp_profile.cpp compute_temp_ramp.cpp compute_temp_region.cpp compute_temp_sphere.cpp create_atoms.cpp create_box.cpp delete_atoms.cpp delete_bonds.cpp dihedral.cpp dihedral_charmm.cpp dihedral_harmonic.cpp dihedral_helix.cpp dihedral_hybrid.cpp dihedral_multi_harmonic.cpp dihedral_opls.cpp displace_atoms.cpp displace_box.cpp domain.cpp dump.cpp dump_atom.cpp dump_cfg.cpp dump_custom.cpp dump_dcd.cpp dump_local.cpp dump_xyz.cpp error.cpp ewald.cpp fft3d.cpp fft3d_wrap.cpp finish.cpp fix.cpp fix_adapt.cpp fix_addforce.cpp fix_ave_atom.cpp fix_ave_correlate.cpp fix_ave_histo.cpp fix_ave_spatial.cpp fix_ave_time.cpp fix_aveforce.cpp fix_bond_break.cpp fix_bond_create.cpp fix_bond_swap.cpp fix_box_relax.cpp fix_deform.cpp fix_deposit.cpp fix_drag.cpp fix_dt_reset.cpp fix_efield.cpp fix_enforce2d.cpp fix_evaporate.cpp fix_gravity.cpp fix_heat.cpp fix_indent.cpp fix_langevin.cpp fix_lineforce.cpp fix_minimize.cpp fix_momentum.cpp fix_move.cpp fix_nh.cpp fix_nh_sphere.cpp fix_nph.cpp fix_nph_sphere.cpp fix_npt.cpp fix_npt_sphere.cpp fix_nve.cpp fix_nve_limit.cpp fix_nve_noforce.cpp fix_nve_sphere.cpp fix_nvt.cpp fix_nvt_sllod.cpp fix_nvt_sphere.cpp fix_orient_fcc.cpp fix_planeforce.cpp fix_press_berendsen.cpp fix_print.cpp fix_qeq_comb.cpp fix_recenter.cpp fix_respa.cpp fix_rigid.cpp fix_rigid_nve.cpp fix_rigid_nvt.cpp fix_setforce.cpp fix_shake.cpp fix_shear_history.cpp fix_spring.cpp fix_spring_rg.cpp fix_spring_self.cpp fix_store_force.cpp fix_store_state.cpp fix_temp_berendsen.cpp fix_temp_rescale.cpp fix_thermal_conductivity.cpp fix_tmd.cpp fix_ttm.cpp fix_viscosity.cpp fix_viscous.cpp fix_wall.cpp fix_wall_harmonic.cpp fix_wall_lj126.cpp fix_wall_lj93.cpp fix_wall_reflect.cpp fix_wall_region.cpp force.cpp group.cpp improper.cpp improper_cvff.cpp improper_harmonic.cpp improper_hybrid.cpp input.cpp integrate.cpp kspace.cpp lammps.cpp lattice.cpp library.cpp main.cpp memory.cpp min.cpp min_cg.cpp min_hftn.cpp min_linesearch.cpp min_sd.cpp minimize.cpp modify.cpp neigh_bond.cpp neigh_derive.cpp neigh_full.cpp neigh_gran.cpp neigh_half_bin.cpp neigh_half_multi.cpp neigh_half_nsq.cpp neigh_list.cpp neigh_request.cpp neigh_respa.cpp neigh_stencil.cpp neighbor.cpp output.cpp pack.cpp pair.cpp pair_airebo.cpp pair_born_coul_long.cpp pair_buck.cpp pair_buck_coul_cut.cpp pair_buck_coul_long.cpp pair_comb.cpp pair_coul_cut.cpp pair_coul_debye.cpp pair_coul_long.cpp pair_dpd.cpp pair_dpd_tstat.cpp pair_eam.cpp pair_eam_alloy.cpp pair_eam_fs.cpp pair_eim.cpp pair_hybrid.cpp pair_hybrid_overlay.cpp pair_lj96_cut.cpp pair_lj_charmm_coul_charmm.cpp pair_lj_charmm_coul_charmm_implicit.cpp pair_lj_charmm_coul_long.cpp pair_lj_cut.cpp pair_lj_cut_coul_cut.cpp pair_lj_cut_coul_debye.cpp pair_lj_cut_coul_long.cpp pair_lj_cut_coul_long_tip4p.cpp pair_lj_expand.cpp pair_lj_gromacs.cpp pair_lj_gromacs_coul_gromacs.cpp pair_lj_smooth.cpp pair_morse.cpp pair_soft.cpp pair_sw.cpp pair_table.cpp pair_tersoff.cpp pair_tersoff_zbl.cpp pair_yukawa.cpp pppm.cpp pppm_tip4p.cpp random_mars.cpp random_park.cpp read_data.cpp read_restart.cpp region.cpp region_block.cpp region_cone.cpp region_cylinder.cpp region_intersect.cpp region_plane.cpp region_prism.cpp region_sphere.cpp region_union.cpp remap.cpp remap_wrap.cpp replicate.cpp respa.cpp run.cpp set.cpp shell.cpp special.cpp temper.cpp thermo.cpp timer.cpp universe.cpp update.cpp variable.cpp velocity.cpp verlet.cpp write_restart.cpp 
 
-INC =	angle.h angle_charmm.h angle_cosine.h angle_cosine_delta.h angle_cosine_squared.h angle_harmonic.h angle_hybrid.h angle_table.h atom.h atom_vec.h atom_vec_angle.h atom_vec_atomic.h atom_vec_bond.h atom_vec_charge.h atom_vec_full.h atom_vec_hybrid.h atom_vec_molecular.h bond.h bond_fene.h bond_fene_expand.h bond_harmonic.h bond_hybrid.h bond_morse.h bond_nonlinear.h bond_quartic.h bond_table.h change_box.h comm.h compute.h compute_angle_local.h compute_bond_local.h compute_centro_atom.h compute_cna_atom.h compute_com.h compute_com_molecule.h compute_coord_atom.h compute_dihedral_local.h compute_displace_atom.h compute_erotate_sphere.h compute_group_group.h compute_gyration.h compute_gyration_molecule.h compute_heat_flux.h compute_improper_local.h compute_ke.h compute_ke_atom.h compute_momentum.h compute_msd.h compute_msd_molecule.h compute_pair_local.h compute_pe.h compute_pe_atom.h compute_pressure.h compute_property_atom.h compute_property_local.h compute_property_molecule.h compute_rdf.h compute_reduce.h compute_reduce_region.h compute_stress_atom.h compute_temp.h compute_temp_com.h compute_temp_deform.h compute_temp_partial.h compute_temp_profile.h compute_temp_ramp.h compute_temp_region.h compute_temp_sphere.h create_atoms.h create_box.h delete_atoms.h delete_bonds.h dihedral.h dihedral_charmm.h dihedral_harmonic.h dihedral_helix.h dihedral_hybrid.h dihedral_multi_harmonic.h dihedral_opls.h displace_atoms.h displace_box.h domain.h dump.h dump_atom.h dump_cfg.h dump_custom.h dump_dcd.h dump_local.h dump_xyz.h error.h ewald.h fft3d.h fft3d_wrap.h finish.h fix.h fix_adapt.h fix_addforce.h fix_ave_atom.h fix_ave_correlate.h fix_ave_histo.h fix_ave_spatial.h fix_ave_time.h fix_aveforce.h fix_bond_break.h fix_bond_create.h fix_bond_swap.h fix_box_relax.h fix_deform.h fix_deposit.h fix_drag.h fix_dt_reset.h fix_efield.h fix_enforce2d.h fix_evaporate.h fix_gravity.h fix_heat.h fix_indent.h fix_langevin.h fix_lineforce.h fix_minimize.h fix_momentum.h fix_move.h fix_nh.h fix_nh_sphere.h fix_nph.h fix_nph_sphere.h fix_npt.h fix_npt_sphere.h fix_nve.h fix_nve_limit.h fix_nve_noforce.h fix_nve_sphere.h fix_nvt.h fix_nvt_sllod.h fix_nvt_sphere.h fix_orient_fcc.h fix_planeforce.h fix_press_berendsen.h fix_print.h fix_qeq_comb.h fix_recenter.h fix_respa.h fix_rigid.h fix_rigid_nve.h fix_rigid_nvt.h fix_setforce.h fix_shake.h fix_shear_history.h fix_spring.h fix_spring_rg.h fix_spring_self.h fix_store_force.h fix_store_state.h fix_temp_berendsen.h fix_temp_rescale.h fix_thermal_conductivity.h fix_tmd.h fix_ttm.h fix_viscosity.h fix_viscous.h fix_wall.h fix_wall_harmonic.h fix_wall_lj126.h fix_wall_lj93.h fix_wall_reflect.h fix_wall_region.h force.h group.h improper.h improper_cvff.h improper_harmonic.h improper_hybrid.h input.h integrate.h kspace.h lammps.h lattice.h library.h math_extra.h memory.h min.h min_cg.h min_hftn.h min_linesearch.h min_sd.h minimize.h modify.h neigh_list.h neigh_request.h neighbor.h output.h pack.h pair.h pair_airebo.h pair_born_coul_long.h pair_buck.h pair_buck_coul_cut.h pair_buck_coul_long.h pair_comb.h pair_coul_cut.h pair_coul_debye.h pair_coul_long.h pair_dpd.h pair_dpd_tstat.h pair_eam.h pair_eam_alloy.h pair_eam_fs.h pair_eim.h pair_hybrid.h pair_hybrid_overlay.h pair_lj96_cut.h pair_lj_charmm_coul_charmm.h pair_lj_charmm_coul_charmm_implicit.h pair_lj_charmm_coul_long.h pair_lj_cut.h pair_lj_cut_coul_cut.h pair_lj_cut_coul_debye.h pair_lj_cut_coul_long.h pair_lj_cut_coul_long_tip4p.h pair_lj_expand.h pair_lj_gromacs.h pair_lj_gromacs_coul_gromacs.h pair_lj_smooth.h pair_morse.h pair_soft.h pair_sw.h pair_table.h pair_tersoff.h pair_tersoff_zbl.h pair_yukawa.h pointers.h pppm.h pppm_tip4p.h random_mars.h random_park.h read_data.h read_restart.h region.h region_block.h region_cone.h region_cylinder.h region_intersect.h region_plane.h region_prism.h region_sphere.h region_union.h remap.h remap_wrap.h replicate.h respa.h run.h set.h shell.h special.h style_angle.h style_atom.h style_bond.h style_command.h style_compute.h style_dihedral.h style_dump.h style_fix.h style_improper.h style_integrate.h style_kspace.h style_minimize.h style_pair.h style_region.h temper.h thermo.h timer.h universe.h update.h variable.h velocity.h verlet.h version.h write_restart.h 
+INC =	angle.h angle_charmm.h angle_cosine.h angle_cosine_delta.h angle_cosine_squared.h angle_harmonic.h angle_hybrid.h angle_table.h atom.h atom_vec.h atom_vec_angle.h atom_vec_atomic.h atom_vec_bond.h atom_vec_charge.h atom_vec_full.h atom_vec_hybrid.h atom_vec_molecular.h bond.h bond_fene.h bond_fene_expand.h bond_harmonic.h bond_hybrid.h bond_morse.h bond_nonlinear.h bond_quartic.h bond_table.h change_box.h comm.h compute.h compute_angle_local.h compute_bond_local.h compute_centro_atom.h compute_cna_atom.h compute_com.h compute_com_molecule.h compute_coord_atom.h compute_dihedral_local.h compute_displace_atom.h compute_erotate_sphere.h compute_group_group.h compute_gyration.h compute_gyration_molecule.h compute_heat_flux.h compute_improper_local.h compute_ke.h compute_ke_atom.h compute_msd.h compute_msd_molecule.h compute_pair_local.h compute_pe.h compute_pe_atom.h compute_pressure.h compute_property_atom.h compute_property_local.h compute_property_molecule.h compute_rdf.h compute_reduce.h compute_reduce_region.h compute_stress_atom.h compute_temp.h compute_temp_com.h compute_temp_deform.h compute_temp_partial.h compute_temp_profile.h compute_temp_ramp.h compute_temp_region.h compute_temp_sphere.h create_atoms.h create_box.h delete_atoms.h delete_bonds.h dihedral.h dihedral_charmm.h dihedral_harmonic.h dihedral_helix.h dihedral_hybrid.h dihedral_multi_harmonic.h dihedral_opls.h displace_atoms.h displace_box.h domain.h dump.h dump_atom.h dump_cfg.h dump_custom.h dump_dcd.h dump_local.h dump_xyz.h error.h ewald.h fft3d.h fft3d_wrap.h finish.h fix.h fix_adapt.h fix_addforce.h fix_ave_atom.h fix_ave_correlate.h fix_ave_histo.h fix_ave_spatial.h fix_ave_time.h fix_aveforce.h fix_bond_break.h fix_bond_create.h fix_bond_swap.h fix_box_relax.h fix_deform.h fix_deposit.h fix_drag.h fix_dt_reset.h fix_efield.h fix_enforce2d.h fix_evaporate.h fix_gravity.h fix_heat.h fix_indent.h fix_langevin.h fix_lineforce.h fix_minimize.h fix_momentum.h fix_move.h fix_nh.h fix_nh_sphere.h fix_nph.h fix_nph_sphere.h fix_npt.h fix_npt_sphere.h fix_nve.h fix_nve_limit.h fix_nve_noforce.h fix_nve_sphere.h fix_nvt.h fix_nvt_sllod.h fix_nvt_sphere.h fix_orient_fcc.h fix_planeforce.h fix_press_berendsen.h fix_print.h fix_qeq_comb.h fix_recenter.h fix_respa.h fix_rigid.h fix_rigid_nve.h fix_rigid_nvt.h fix_setforce.h fix_shake.h fix_shear_history.h fix_spring.h fix_spring_rg.h fix_spring_self.h fix_store_force.h fix_store_state.h fix_temp_berendsen.h fix_temp_rescale.h fix_thermal_conductivity.h fix_tmd.h fix_ttm.h fix_viscosity.h fix_viscous.h fix_wall.h fix_wall_harmonic.h fix_wall_lj126.h fix_wall_lj93.h fix_wall_reflect.h fix_wall_region.h force.h group.h improper.h improper_cvff.h improper_harmonic.h improper_hybrid.h input.h integrate.h kspace.h lammps.h lattice.h library.h math_extra.h memory.h min.h min_cg.h min_hftn.h min_linesearch.h min_sd.h minimize.h modify.h neigh_list.h neigh_request.h neighbor.h output.h pack.h pair.h pair_airebo.h pair_born_coul_long.h pair_buck.h pair_buck_coul_cut.h pair_buck_coul_long.h pair_comb.h pair_coul_cut.h pair_coul_debye.h pair_coul_long.h pair_dpd.h pair_dpd_tstat.h pair_eam.h pair_eam_alloy.h pair_eam_fs.h pair_eim.h pair_hybrid.h pair_hybrid_overlay.h pair_lj96_cut.h pair_lj_charmm_coul_charmm.h pair_lj_charmm_coul_charmm_implicit.h pair_lj_charmm_coul_long.h pair_lj_cut.h pair_lj_cut_coul_cut.h pair_lj_cut_coul_debye.h pair_lj_cut_coul_long.h pair_lj_cut_coul_long_tip4p.h pair_lj_expand.h pair_lj_gromacs.h pair_lj_gromacs_coul_gromacs.h pair_lj_smooth.h pair_morse.h pair_soft.h pair_sw.h pair_table.h pair_tersoff.h pair_tersoff_zbl.h pair_yukawa.h pointers.h pppm.h pppm_tip4p.h random_mars.h random_park.h read_data.h read_restart.h region.h region_block.h region_cone.h region_cylinder.h region_intersect.h region_plane.h region_prism.h region_sphere.h region_union.h remap.h remap_wrap.h replicate.h respa.h run.h set.h shell.h special.h style_angle.h style_atom.h style_bond.h style_command.h style_compute.h style_dihedral.h style_dump.h style_fix.h style_improper.h style_integrate.h style_kspace.h style_minimize.h style_pair.h style_region.h temper.h thermo.h timer.h universe.h update.h variable.h velocity.h verlet.h version.h write_restart.h 
 
 OBJ =	$(SRC:.cpp=.o)
 

From 7a56a4be2435d2c15264da95abca26e42dae4d20 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Jun 2019 14:18:18 -0400
Subject: [PATCH 278/760] add option to pair_modify to explicitly turn off F
 dot r

---
 doc/src/pair_modify.txt | 10 ++++++++--
 src/pair.cpp            |  4 ++++
 2 files changed, 12 insertions(+), 2 deletions(-)

diff --git a/doc/src/pair_modify.txt b/doc/src/pair_modify.txt
index 4824a3d83e..c446aa29d0 100644
--- a/doc/src/pair_modify.txt
+++ b/doc/src/pair_modify.txt
@@ -13,7 +13,8 @@ pair_modify command :h3
 pair_modify keyword values ... :pre
 
 one or more keyword/value pairs may be listed :ulb,l
-keyword = {pair} or {shift} or {mix} or {table} or {table/disp} or {tabinner} or {tabinner/disp} or {tail} or {compute} :l
+keyword = {pair} or {shift} or {mix} or {table} or {table/disp} or {tabinner}
+or {tabinner/disp} or {tail} or {compute} or {nofdotr} :l
   {pair} values = sub-style N {special} which wt1 wt2 wt3
                or sub-style N {compute/tally} flag
     sub-style = sub-style of "pair hybrid"_pair_hybrid.html
@@ -33,7 +34,8 @@ keyword = {pair} or {shift} or {mix} or {table} or {table/disp} or {tabinner} or
   {tabinner/disp} value = cutoff
     cutoff = inner cutoff at which to begin table (distance units)
   {tail} value = {yes} or {no}
-  {compute} value = {yes} or {no} :pre
+  {compute} value = {yes} or {no}
+  {nofdotr} :pre
 :ule
 
 [Examples:]
@@ -212,6 +214,10 @@ a pair style will not work, because the
 "kspace_style"_kspace_style.html command requires a Kspace-compatible
 pair style be defined.
 
+The {nofdotr} keyword allows to disable an optimization that computes
+the global stress tensor from the total forces and atom positions rather
+than from summing forces between individual pairs of atoms.
+
 :line
 
 The {special} keyword allows to override the 1-2, 1-3, and 1-4
diff --git a/src/pair.cpp b/src/pair.cpp
index 92b5d003a8..2b4863a54c 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -186,6 +186,10 @@ void Pair::modify_params(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"no") == 0) compute_flag = 0;
       else error->all(FLERR,"Illegal pair_modify command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"nofdotr") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      no_virial_fdotr_compute = 1;
+      ++iarg;
     } else error->all(FLERR,"Illegal pair_modify command");
   }
 }

From 88994d813aeba181736d7c80f2578e74731238df Mon Sep 17 00:00:00 2001
From: "Ellad B. Tadmor" <tadmor@umn.edu>
Date: Fri, 21 Jun 2019 18:38:48 -0500
Subject: [PATCH 279/760] Ignore kim.log in examples/kim

---
 examples/kim/.gitignore | 1 +
 1 file changed, 1 insertion(+)
 create mode 100644 examples/kim/.gitignore

diff --git a/examples/kim/.gitignore b/examples/kim/.gitignore
new file mode 100644
index 0000000000..63421e4217
--- /dev/null
+++ b/examples/kim/.gitignore
@@ -0,0 +1 @@
+/kim.log

From 08cee18f3207b6cea777dbbd24e17ca1a1f39ded Mon Sep 17 00:00:00 2001
From: "Ellad B. Tadmor" <tadmor@umn.edu>
Date: Fri, 21 Jun 2019 18:39:18 -0500
Subject: [PATCH 280/760] Added code to define unit conversion factors

---
 src/KIM/kim_style.cpp |  219 ++++---
 src/KIM/kim_style.h   |    2 +
 src/KIM/kim_units.cpp | 1411 +++++++++++++++++++++++++++++++++++++++++
 src/KIM/kim_units.h   |   59 ++
 4 files changed, 1596 insertions(+), 95 deletions(-)
 create mode 100644 src/KIM/kim_units.cpp
 create mode 100644 src/KIM/kim_units.h

diff --git a/src/KIM/kim_style.cpp b/src/KIM/kim_style.cpp
index fcc3f33aa2..44d5c411ab 100644
--- a/src/KIM/kim_style.cpp
+++ b/src/KIM/kim_style.cpp
@@ -56,6 +56,7 @@
 
 #include <cstring>
 #include <string>
+#include <sstream>
 #include "kim_style.h"
 #include "error.h"
 #include "atom.h"
@@ -67,6 +68,7 @@
 #include "input.h"
 #include "variable.h"
 #include "fix_store_kim.h"
+#include "kim_units.h"
 
 extern "C" {
 #include "KIM_SimulatorHeaders.h"
@@ -100,7 +102,6 @@ void KimStyle::command(int narg, char **arg)
     determine_model_type_and_units(model_name, user_units, &model_units);
 
     do_init(model_name, user_units, model_units);
-    if (unit_conversion_mode) do_variables(user_units, model_units);
   } else if (strcmp(arg[0],"setup") == 0) {
     if (!domain->box_exist)
       error->all(FLERR,"Must use 'kim_style setup' command after "
@@ -255,7 +256,10 @@ void KimStyle::determine_model_type_and_units(char * model_name,
 
   if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0))
   {
-    error->all(FLERR,"Incompatible units for KIM Simulator Model");
+    std::stringstream mesg;
+    mesg << "Incompatible units for KIM Simulator Model, required units = " 
+         << *model_units;
+    error->all(FLERR,mesg.str().c_str());
   }
 }
 
@@ -280,17 +284,43 @@ void KimStyle::do_init(char *model_name, char *user_units, char* model_units)
   fix_store->setptr("user_units", (void *) user_units);
   fix_store->setptr("model_units", (void *) model_units);
 
+  int kimerror;
+  // @@@@@ switch to c-bindings when they are available
+  KIM::SimulatorModel * simulatorModel;
+  kimerror = KIM::SimulatorModel::Create(model_name,&simulatorModel);
+
+  const std::string *sim_name, *sim_version;
+  simulatorModel->GetSimulatorNameAndVersion(&sim_name, &sim_version);
+
+  if (*sim_name != "LAMMPS")
+    error->all(FLERR,"Incompatible KIM Simulator Model");
+
+  // Begin output to log file
+  kim_style_log_delimiter("begin","model");
+  if (comm->me == 0) {
+    std::string mesg("# Using KIM Simulator Model : ");
+    mesg += model_name;
+    mesg += "\n";
+    mesg += "# For Simulator             : ";
+    mesg += *sim_name + " " + *sim_version + "\n";
+    mesg += "# Running on                : LAMMPS ";
+    mesg += universe->version;
+    mesg += "\n";
+    mesg += "#\n";
+
+    if (screen) fputs(mesg.c_str(),screen);
+    if (logfile) fputs(mesg.c_str(),logfile);
+  }
+
+  // Define unit conversion factor variables and print to log
+  if (unit_conversion_mode) do_variables(user_units, model_units);
+
   // set units
 
   std::string cmd("units ");
   cmd += model_units;
   input->one(cmd.c_str());
 
-  int kimerror;
-  // @@@@@ switch to c-bindings when they are available
-  KIM::SimulatorModel * simulatorModel;
-  kimerror = KIM::SimulatorModel::Create(model_name,&simulatorModel);
-
   // not a Kim Simulator Model; nothing else to do here.
 
   if (kimerror) return;
@@ -318,13 +348,36 @@ void KimStyle::do_init(char *model_name, char *user_units, char* model_units)
     }
   }
 
-  // reset template map.
+  // End output to log file
+  kim_style_log_delimiter("end","model");
 
+  // reset template map.
   simulatorModel->OpenAndInitializeTemplateMap();
 }
 
 /* ---------------------------------------------------------------------- */
 
+void KimStyle::kim_style_log_delimiter(std::string begin_end, 
+                                       std::string model_setup)
+{
+    if (comm->me == 0) {
+      std::string mesg;
+      if ((begin_end == "begin") && (model_setup == "model")) mesg = 
+        "#=== BEGIN kim-style MODEL ==================================\n";
+      else if ((begin_end == "begin") && (model_setup == "setup")) mesg = 
+        "#=== BEGIN kim-style SETUP ==================================\n";
+      else if ((begin_end == "end") && (model_setup == "model")) mesg = 
+        "#=== END kim-style MODEL ====================================\n\n";
+      else if ((begin_end == "end") && (model_setup == "setup")) mesg = 
+        "#=== END kim-style SETUP ====================================\n\n";
+
+      if (screen) fputs(mesg.c_str(),screen);
+      if (logfile) fputs(mesg.c_str(),logfile);
+    }
+}
+
+/* ---------------------------------------------------------------------- */
+
 void KimStyle::do_setup(int narg, char **arg)
 {
   if (narg != atom->ntypes)
@@ -345,30 +398,13 @@ void KimStyle::do_setup(int narg, char **arg)
     simulatorModel = (KIM::SimulatorModel *)fix_store->getptr("simulator_model");
   } else error->all(FLERR,"Must use 'kim_style model' before 'kim_style setup'");
 
+  // Begin output to log file
+  kim_style_log_delimiter("begin","setup");
+
   if (simulatorModel) {
 
-    const std::string *sim_name, *sim_version;
     std::string atom_type_sym_list;
 
-    simulatorModel->GetSimulatorNameAndVersion(&sim_name, &sim_version);
-
-    if (comm->me == 0) {
-      std::string mesg("Using KIM Simulator Model : ");
-      mesg += model;
-      mesg += "\n";
-      mesg += "For Simulator             : ";
-      mesg += *sim_name + " " + *sim_version + "\n";
-      mesg += "Running on                : LAMMPS ";
-      mesg += universe->version;
-      mesg += "\n";
-
-      if (screen) fputs(mesg.c_str(),screen);
-      if (logfile) fputs(mesg.c_str(),logfile);
-    }
-
-    if (*sim_name != "LAMMPS")
-      error->all(FLERR,"Incompatible KIM Simulator Model");
-
     for (int i = 0; i < narg; i++)
       atom_type_sym_list += std::string(" ") + arg[i];
 
@@ -455,6 +491,10 @@ void KimStyle::do_setup(int narg, char **arg)
     input->one(cmd1.c_str());
     input->one(cmd2.c_str());
   }
+
+  // End output to log file
+  kim_style_log_delimiter("end","setup");
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -464,85 +504,74 @@ void KimStyle::do_variables(char *user_units, char *model_units)
   char *from = user_units, *to = model_units;
   Variable *variable = input->variable;
 
-  // refuse convertion from or to reduced units
+  // refuse conversion from or to reduced units
 
   if ((strcmp(from,"lj") == 0) || (strcmp(to,"lj") == 0))
     error->all(FLERR,"Cannot set up conversion variables for 'lj' units");
 
   // get index to internal style variables. create, if needed.
-  // default to conversion factor 1.0 for newly created variables
-
-  // @@@@@@ below needs to be updated to use Ellad's luc.
-  int v_length, v_mass, v_time;
+  // set conversion factors for newly created variables.
+  double conversion_factor;
+  int ier;
   char *args[3];
+  std::string var_str;
   args[1] = (char *)"internal";
   args[2] = (char *)"1.0";
-
-  args[0] = (char *)"_u_length";
-  v_length = variable->find(args[0]);
-  if (v_length < 0) {
-    variable->set(3,args);
-    v_length = variable->find(args[0]);
+  int v_unit;
+  int const nunits = 14;
+  char *units[nunits] = {(char *)"mass",
+                         (char *)"distance",
+                         (char *)"time",
+                         (char *)"energy",
+                         (char *)"velocity",
+                         (char *)"force",
+                         (char *)"torque",
+                         (char *)"temperature",
+                         (char *)"pressure",
+                         (char *)"viscosity",
+                         (char *)"charge",
+                         (char *)"dipole",
+                         (char *)"efield",
+                         (char *)"density"};
+  
+  if (comm->me == 0) {
+    std::stringstream mesg;
+    mesg << "# Conversion factors from " << from << " to " << to 
+         << ":" << std::endl;
+    if (screen) fputs(mesg.str().c_str(),screen);
+    if (logfile) fputs(mesg.str().c_str(),logfile);
   }
 
-  args[0] = (char *)"_u_mass";
-  v_mass = variable->find(args[0]);
-  if (v_mass < 0) {
-    variable->set(3,args);
-    v_mass = variable->find(args[0]);
-  }
-
-  args[0] = (char *)"_u_time";
-  v_time = variable->find(args[0]);
-  if (v_time < 0) {
-    variable->set(3,args);
-    v_time = variable->find(args[0]);
-  }
-
-  // special case: both unit styles are the same => conversion factor 1.0
-
-  if (strcmp(from,to) == 0) {
-    variable->internal_set(v_length,1.0);
-    variable->internal_set(v_mass,1.0);
-    variable->internal_set(v_time,1.0);
-    return;
-  }
-
-  if (strcmp(from,"real") == 0) {
-    if (strcmp(to,"metal") == 0) {
-      variable->internal_set(v_length,1.0);
-      variable->internal_set(v_mass,1.0);
-      variable->internal_set(v_time,0.001);
-    } else {
-      std::string err("Do not know how to set up conversion variables ");
-      err += "between '";
-      err += from;
-      err += "' and '";
-      err += to;
-      err += "' units";
+  for (int i = 0; i < nunits; i++)
+  {
+    var_str = std::string("_u_") + std::string(units[i]);
+    args[0] = (char *)var_str.c_str();
+    v_unit = variable->find(args[0]);
+    if (v_unit < 0) {
+      variable->set(3,args);
+      v_unit = variable->find(args[0]);
+    }
+    ier = lammps_unit_conversion(units[i],
+                                 from,
+                                 to,
+                                 conversion_factor);
+    if (ier != 0) {
+      std::string err = std::string("Unable to obtain conversion factor: ") +
+                        "unit = " + units[i] + "; "
+                        "from = " + from + "; "
+                        "to = " + to + ".";
       error->all(FLERR,err.c_str());
     }
-  } else if (strcmp(from,"metal") == 0) {
-    if (strcmp(to,"real") == 0) {
-      variable->internal_set(v_length,1.0);
-      variable->internal_set(v_mass,1.0);
-      variable->internal_set(v_time,1000.0);
-    } else {
-      std::string err("Do not know how to set up conversion variables ");
-      err += "between '";
-      err += from;
-      err += "' and '";
-      err += to;
-      err += "' units";
-      error->all(FLERR,err.c_str());
+    variable->internal_set(v_unit,conversion_factor);
+    if (comm->me == 0) {
+      std::stringstream mesg;
+      mesg << "# " << var_str << " = " << conversion_factor << std::endl;
+      if (screen) fputs(mesg.str().c_str(),screen);
+      if (logfile) fputs(mesg.str().c_str(),logfile);
     }
-  } else {
-    std::string err("Do not know how to set up conversion variables ");
-    err += "between '";
-    err += from;
-    err += "' and '";
-    err += to;
-    err += "' units";
-    error->all(FLERR,err.c_str());
+  }
+  if (comm->me == 0) {
+    if (screen) fputs("#\n",screen);
+    if (logfile) fputs("#\n",logfile);
   }
 }
diff --git a/src/KIM/kim_style.h b/src/KIM/kim_style.h
index b7ff47404f..b18f6627ea 100644
--- a/src/KIM/kim_style.h
+++ b/src/KIM/kim_style.h
@@ -80,6 +80,8 @@ class KimStyle : protected Pointers {
   void do_init(char *, char *, char *);
   void do_setup(int, char **);
   void do_variables(char*, char*);
+  void kim_style_log_delimiter(std::string begin_end, 
+                               std::string model_setup);
 };
 
 }
diff --git a/src/KIM/kim_units.cpp b/src/KIM/kim_units.cpp
new file mode 100644
index 0000000000..fe90d58e9e
--- /dev/null
+++ b/src/KIM/kim_units.cpp
@@ -0,0 +1,1411 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Ellad B. Tadmor (UMN)
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This program is free software; you can redistribute it and/or modify it
+   under the terms of the GNU General Public License as published by the Free
+   Software Foundation; either version 2 of the License, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful, but WITHOUT
+   ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+   FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
+   more details.
+
+   You should have received a copy of the GNU General Public License along with
+   this program; if not, see <https://www.gnu.org/licenses>.
+
+   Linking LAMMPS statically or dynamically with other modules is making a
+   combined work based on LAMMPS. Thus, the terms and conditions of the GNU
+   General Public License cover the whole combination.
+
+   In addition, as a special exception, the copyright holders of LAMMPS give
+   you permission to combine LAMMPS with free software programs or libraries
+   that are released under the GNU LGPL and with code included in the standard
+   release of the "kim-api" under the CDDL (or modified versions of such code,
+   with unchanged license). You may copy and distribute such a system following
+   the terms of the GNU GPL for LAMMPS and the licenses of the other code
+   concerned, provided that you include the source code of that other code
+   when and as the GNU GPL requires distribution of source code.
+
+   Note that people who make modified versions of LAMMPS are not obligated to
+   grant this special exception for their modified versions; it is their choice
+   whether to do so. The GNU General Public License gives permission to release
+   a modified version without this exception; this exception also makes it
+   possible to release a modified version which carries forward this exception.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Designed for use with the kim-api-2.0.2 (and newer) package
+------------------------------------------------------------------------- */
+
+#include <iostream>
+#include <math.h>
+#include <string>
+#include <map>
+using namespace std;
+
+namespace
+{
+
+// Constants of nature and basic conversion factors
+// Source: https://physics.nist.gov/cuu/Constants/Table/allascii.txt
+//         Working with NIST values even when there are newer values for
+//         compatibility with LAMMPS
+
+/*----------------------
+   Fundamental constants
+------------------------ */
+double const boltz_si = 1.38064852e-23;  // [J K^-1] Boltzmann's factor
+                                         //   (NIST value)
+double const Nav = 6.022140857e23;       // [unitless] Avogadro's number
+                                         //   (NIST value)
+// double const Nav = 6.02214076e23;     // [unitless] Avogadro's number
+                                         //   (official value May 2019)
+double const me = 9.10938356e-31;        // [kg] electron rest mass
+                                         //   (NIST value)
+// double me = 9.10938291e-31;           // [kg] electron rest mass
+double const e_si = 1.6021766208e-19;    // [C] elementary charge
+                                         //   (charge of an electron/proton)
+                                         //   (NIST value)
+
+/*----------------------
+   Distance units
+------------------------ */
+double const bohr_si = 5.2917721067e-11;  // [m] Bohr unit (distance between
+                                          //   nucleus and electron in H)
+                                          //   (NIST value)
+double const angstrom_si = 1e-10;         // [m] Angstrom
+double const centimeter_si = 1e-2;        // [m] centimeter
+double const micrometer_si = 1e-6;        // [m] micrometer (micron)
+double const nanometer_si = 1e-9;         // [m] nanometer
+
+/*----------------------
+   Mass units
+------------------------ */
+double const gram_per_mole_si = 1e-3/Nav;  // [kg] gram per mole
+double const amu_si = 1e-3/Nav;            // [kg] atomic mass unit (molecular
+                                           //   weight) For example, the mean
+                                           //   molecular weight of water
+                                           //   is 18.015 atomic mass units
+                                           //   (amu), so one mole of water
+                                           //   weight 18.015 grams.
+double const gram_si = 1e-3;               // [kg] gram
+double const picogram_si = 1e-15;          // [kg] picogram
+double const attogram_si = 1e-21;          // [kg[ attogram
+
+/*----------------------
+   Time units
+------------------------ */
+double const atu_si = 2.418884326509e-17;  // [s] atomic time unit
+                                           //   ( = hbar/E_h where E_h is the
+                                           //   Hartree energy) (NIST value)
+double const atu_electron_si = atu_si*sqrt(amu_si/me); // [s] atomic time unit
+                                                       //   used in electron system (see https://sourceforge.net/p/lammps/mailman/lammps-users/thread/BCA2BDB2-BA03-4280-896F-1E6120EF47B2%40caltech.edu/)
+double const microsecond_si = 1e-6;        // [s] microsecond
+double const nanosecond_si = 1e-9;         // [s] nanosecond
+double const picosecond_si = 1e-12;        // [s] picosecond
+double const femtosecond_si = 1e-15;       // [s] femtosecond
+
+/*----------------------
+   Density units
+------------------------ */
+double const gram_per_centimetercu_si =
+             gram_si/pow(centimeter_si,3);  // [kg/m^3] gram/centimeter^3
+double const amu_per_bohrcu_si = amu_si/pow(bohr_si,3);  // [kg/m^3] amu/bohr^3
+double const picogram_per_micrometercu_si =
+             picogram_si/pow(micrometer_si,3); // [kg/m^3] picogram/micrometer^3
+double const attogram_per_nanometercu_si =
+             attogram_si/pow(nanometer_si,3);  // [kg/m^3] attogram/
+                                               //    nanomaterial^3
+
+/*----------------------
+   Energy/torque units
+------------------------ */
+double const kcal_si = 4184.0;              // [J] kilocalroie (heat energy
+                                            //   involved in warming up one
+                                            //   kilogram of water by one
+                                            //   degree Kelvin)
+double const ev_si = 1.6021766208e-19;      // [J] electon volt (amount of
+                                            //   energy gained or lost by the
+                                            //   charge of a single electron
+                                            //   moving across an electric
+                                            //   potential difference of one
+                                            //   volt.) (NIST value)
+double const hartree_si = 4.359744650e-18;  // [J] Hartree (approximately the
+                                            //   electric potential energy of
+                                            //   the hydrogen atom in its
+                                            //   ground state) (NIST value)
+double const kcal_per_mole_si = kcal_si/Nav;// [J] kcal/mole
+double const erg_si = 1e-7;                 // [J] erg
+double const dyne_centimeter_si = 1e-7;     // [J[ dyne*centimeter
+double const picogram_micrometersq_per_microsecondsq_si =
+             picogram_si*pow(micrometer_si,2)/pow(microsecond_si,2);
+                                            // [J] pigogram*micrometer^2/
+                                            //   micorsecond^2
+double const attogram_nanometersq_per_nanosecondsq_si =
+             attogram_si*pow(nanometer_si,2)/pow(nanosecond_si,2);
+                                            // [J] attogram*nanometer^2/
+                                            //   nanosecond^2
+
+/*----------------------
+   Velocity units
+------------------------ */
+double const angstrom_per_femtosecond_si =
+             angstrom_si/femtosecond_si;      // [m/s] Angstrom/femtosecond
+double const angstrom_per_picosecond_si =
+             angstrom_si/picosecond_si;       // [m/s] Angstrom/picosecond
+double const micrometer_per_microsecond_si =
+             micrometer_si/microsecond_si;    // [m/s] micrometer/microsecond
+double const nanometer_per_nanosecond_si =
+             nanometer_si/nanosecond_si;      // [m/s] nanometer/nanosecond
+double const centimeter_per_second_si =
+             centimeter_si;                  // [m/s] centimeter/second
+double const bohr_per_atu_si =
+             bohr_si/atu_electron_si;        // [m/s] bohr/atu
+
+/*----------------------
+   Force units
+------------------------ */
+double const kcal_per_mole_angstrom_si =
+             kcal_per_mole_si/angstrom_si;       // [N] kcal/(mole*Angstrom)
+double const ev_per_angstrom_si =
+             ev_si/angstrom_si;                  // [N] eV/Angstrom
+double const dyne_si =
+             dyne_centimeter_si/centimeter_si;   // [N] dyne
+double const hartree_per_bohr_si =
+             hartree_si/bohr_si;                 // [N] hartree/bohr
+double const picogram_micrometer_per_microsecondsq_si =
+             picogram_si*micrometer_si/pow(microsecond_si,2);
+                                                 // [N] picogram*micrometer/
+                                                 //   microsecond^2
+double const attogram_nanometer_per_nanosecondsq_si =
+             attogram_si*nanometer_si/pow(nanosecond_si,2);
+                                                 // [N] attogram*nanometer/
+                                                 //   nanosecond^2
+
+/*----------------------
+   Pressure units
+------------------------ */
+double const atmosphere_si = 101325.0; // [Pa] standard atmosphere (NIST value)
+double const bar_si = 1e5;             // [Pa] bar
+double const dyne_per_centimetersq_si =
+             dyne_centimeter_si/pow(centimeter_si,3);
+                                       // [Pa] dyne/centimeter^2
+double const picogram_per_micrometer_microsecondsq_si =
+             picogram_si/(micrometer_si*pow(microsecond_si,2));
+                                       // [Pa] picogram/(micrometer*
+                                       //   microsecond^2)
+double const attogram_per_nanometer_nanosecondsq_si =
+             attogram_si/(nanometer_si*pow(nanosecond_si,2));
+                                       // [Pa] attogram/(nanometer*nanosecond^2)
+
+/*----------------------
+   Viscosity units
+------------------------ */
+double const poise_si = 0.1;                  // [Pa*s] Poise
+double const amu_per_bohr_femtosecond_si =
+             amu_si/(bohr_si*femtosecond_si); // [Pa*s] amu/(bohr*femtosecond)
+double const picogram_per_micrometer_microsecond_si =
+             picogram_si/(micrometer_si*microsecond_si);
+                                              // [Pa*s] picogram/(micrometer*
+                                              //   microsecond)
+double const attogram_per_nanometer_nanosecond_si =
+             attogram_si/(nanometer_si*nanosecond_si);
+                                              // [Pa*s] attogram/(nanometer*
+                                              //   nanosecond)
+
+/*----------------------
+   Charge units
+------------------------ */
+double const echarge_si = e_si;                   // [C] electron charge unit
+double const statcoulomb_si = e_si/4.8032044e-10; // [C] Statcoulomb or esu
+                                                  //   (value from LAMMPS units
+                                                  //   documentation)
+double const picocoulomb_si = 1e-12;              // [C] picocoulomb
+
+/*----------------------
+   Dipole units
+------------------------ */
+double const electron_angstrom_si = echarge_si*angstrom_si;
+                                                 // [C*m] electron*angstrom
+double const statcoulomb_centimeter_si = statcoulomb_si*centimeter_si;
+                                                 // [C*m] statcoulomb*centimeter
+double const debye_si = 1e-18*statcoulomb_centimeter_si;
+                                                 // [C*m] Debye
+double const picocoulomb_micrometer_si = picocoulomb_si*micrometer_si;
+                                                 // [C*m] picocoulomb*micrometer
+double const electron_nanometer_si = echarge_si*nanometer_si;
+                                                 // [C*m] electron*nanometer
+
+/*----------------------
+   Electric field units
+------------------------ */
+double const volt_per_angstrom_si = 1.0/angstrom_si;// [V/m] volt/angstrom
+double const statvolt_per_centimeter_si =
+             erg_si/(statcoulomb_si*centimeter_si); // [V/m] statvolt/centimeter
+double const volt_per_centimeter_si =
+             1.0/centimeter_si;                     // [V/m] volt/centimeter
+double const volt_per_micrometer_si =
+             1.0/micrometer_si;                     // [V/m] volt/micrometer
+double const volt_per_nanometer_si =
+             1.0/nanometer_si;                      // [V/m] volt/nanometer
+
+// Define enumerations
+enum sys_type
+{
+   real      = 1,
+   metal     = 2,
+   si        = 3,
+   cgs       = 4,
+   electron  = 5,
+   micro     = 6,
+   nano      = 7
+};
+
+enum unit_type
+{
+    mass         = 1,
+    distance     = 2,
+    time         = 3,
+    energy       = 4,
+    velocity     = 5,
+    force        = 6,
+    torque       = 7,
+    temperature  = 8,
+    pressure     = 9,
+    viscosity    = 10,
+    charge       = 11,
+    dipole       = 12,
+    efield       = 13,
+    density      = 14
+};
+
+enum units
+{
+    // mass
+    gram_per_mole = 101,
+    kilogram      = 102,
+    gram          = 103,
+    amu           = 104,
+    picogram      = 105,
+    attogram      = 106,
+    // distance
+    angstrom    = 201,
+    meter       = 202,
+    centimeter  = 203,
+    bohr        = 204,
+    micrometer  = 205,
+    nanometer   = 206,
+    // time
+    femtosecond  = 301,
+    picosecond   = 302,
+    second       = 303,
+    microsecond  = 304,
+    nanosecond   = 305,
+    // energy
+    kcal_per_mole = 401,
+    ev            = 402,
+    joule         = 403,
+    erg           = 404,
+    hartree       = 405,
+    picogram_micrometersq_per_microsecondsq = 406,
+    attogram_nanometersq_per_nanosecondsq   = 407,
+    // velocity
+    angstrom_per_femtosecond   = 501,
+    angstrom_per_picosecond    = 502,
+    meter_per_second           = 503,
+    centimeter_per_second      = 504,
+    bohr_per_atu               = 505,
+    micrometer_per_microsecond = 506,
+    nanometer_per_nanosecond   = 507,
+    // force
+    kcal_per_mole_angstrom = 601,
+    ev_per_angstrom        = 602,
+    newton                 = 603,
+    dyne                   = 604,
+    hartree_per_bohr       = 605,
+    picogram_micrometer_per_microsecondsq = 606,
+    attogram_nanometer_per_nanosecondsq   = 607,
+    // torque
+    newton_meter    = 701,
+    dyne_centimeter = 702,
+    // temperature
+    kelvin         = 801,
+    // pressure
+    atmosphere = 901,
+    bar        = 902,
+    pascal     = 903,
+    dyne_per_centimetersq                 = 904,
+    picogram_per_micrometer_microsecondsq = 905,
+    attogram_per_nanometer_nanosecondsq   = 906,
+    // viscosity
+    poise                    = 1001,
+    pascal_second            = 1002,
+    amu_per_bohr_femtosecond = 1003, // electron system, not in docs, GUESSED
+    picogram_per_micrometer_microsecond = 1004,
+    attogram_per_nanometer_nanosecond   = 1005,
+    // charge
+    echarge     = 1101,
+    coulomb     = 1102,
+    statcoulomb = 1103,
+    picocoulomb = 1104,
+    // dipole
+    electron_angstrom      = 1201,
+    coulomb_meter          = 1202,
+    statcoulomb_centimeter = 1203,
+    debye                  = 1204,
+    picocoulomb_micrometer = 1205,
+    electron_nanometer     = 1206,
+    // electric field
+    volt_per_angstrom       = 1301,
+    volt_per_meter          = 1302,
+    statvolt_per_centimeter = 1303,
+    volt_per_centimeter     = 1304,
+    volt_per_micrometer     = 1305,
+    volt_per_nanometer      = 1306,
+    // density
+    gram_per_centimetercu     = 1401,
+    kilogram_per_metercu      = 1402,
+    amu_per_bohrcu            = 1403, // electron system, not in docs, GUESSED
+    picogram_per_micrometercu = 1404,
+    attogram_per_nanometercu  = 1405
+};
+
+// Define dictionaries
+map<string, sys_type> system_dic;
+map<string, unit_type> unit_dic;
+map<unit_type, units> units_real_dic;
+map<unit_type, units> units_metal_dic;
+map<unit_type, units> units_si_dic;
+map<unit_type, units> units_cgs_dic;
+map<unit_type, units> units_electron_dic;
+map<unit_type, units> units_micro_dic;
+map<unit_type, units> units_nano_dic;
+
+/* ---------------------------------------------------------------------- */
+
+void initialize_dictionaries()
+{
+  system_dic["real"]     = real;
+  system_dic["metal"]    = metal;
+  system_dic["si"]       = si;
+  system_dic["cgs"]      = cgs;
+  system_dic["electron"] = electron;
+  system_dic["micro"]    = micro;
+  system_dic["nano"]     = nano;
+
+  unit_dic["mass"]       = mass;
+  unit_dic["distance"]   = distance;
+  unit_dic["time"]       = time;
+  unit_dic["energy"]     = energy;
+  unit_dic["velocity"]   = velocity;
+  unit_dic["force"]      = force;
+  unit_dic["torque"]     = torque;
+  unit_dic["temperature"]= temperature;
+  unit_dic["pressure"]   = pressure;
+  unit_dic["viscosity"]  = viscosity;
+  unit_dic["charge"]     = charge;
+  unit_dic["dipole"]     = dipole;
+  unit_dic["efield"]     = efield;
+  unit_dic["density"]    = density;
+
+  units_real_dic[mass]       = gram_per_mole;
+  units_real_dic[distance]   = angstrom;
+  units_real_dic[time]       = femtosecond;
+  units_real_dic[energy]     = kcal_per_mole;
+  units_real_dic[velocity]   = angstrom_per_femtosecond;
+  units_real_dic[force]      = kcal_per_mole_angstrom;
+  units_real_dic[torque]     = kcal_per_mole;
+  units_real_dic[temperature]= kelvin;
+  units_real_dic[pressure]   = atmosphere;
+  units_real_dic[viscosity]  = poise;
+  units_real_dic[charge]     = echarge;
+  units_real_dic[dipole]     = electron_angstrom;
+  units_real_dic[efield]     = volt_per_angstrom;
+  units_real_dic[density]    = gram_per_centimetercu;
+
+  units_metal_dic[mass]       = gram_per_mole;
+  units_metal_dic[distance]   = angstrom;
+  units_metal_dic[time]       = picosecond;
+  units_metal_dic[energy]     = ev;
+  units_metal_dic[velocity]   = angstrom_per_picosecond;
+  units_metal_dic[force]      = ev_per_angstrom;
+  units_metal_dic[torque]     = ev;
+  units_metal_dic[temperature]= kelvin;
+  units_metal_dic[pressure]   = bar;
+  units_metal_dic[viscosity]  = poise;
+  units_metal_dic[charge]     = echarge;
+  units_metal_dic[dipole]     = electron_angstrom;
+  units_metal_dic[efield]     = volt_per_angstrom;
+  units_metal_dic[density]    = gram_per_centimetercu;
+
+  units_si_dic[mass]       = kilogram;
+  units_si_dic[distance]   = meter;
+  units_si_dic[time]       = second;
+  units_si_dic[energy]     = joule;
+  units_si_dic[velocity]   = meter_per_second;
+  units_si_dic[force]      = newton;
+  units_si_dic[torque]     = newton_meter;
+  units_si_dic[temperature]= kelvin;
+  units_si_dic[pressure]   = pascal;
+  units_si_dic[viscosity]  = pascal_second;
+  units_si_dic[charge]     = coulomb;
+  units_si_dic[dipole]     = coulomb_meter;
+  units_si_dic[efield]     = volt_per_meter;
+  units_si_dic[density]    = kilogram_per_metercu;
+
+  units_cgs_dic[mass]       = gram;
+  units_cgs_dic[distance]   = centimeter;
+  units_cgs_dic[time]       = second;
+  units_cgs_dic[energy]     = erg;
+  units_cgs_dic[velocity]   = centimeter_per_second;
+  units_cgs_dic[force]      = dyne;
+  units_cgs_dic[torque]     = dyne_centimeter;
+  units_cgs_dic[temperature]= kelvin;
+  units_cgs_dic[pressure]   = dyne_per_centimetersq;
+  units_cgs_dic[viscosity]  = poise;
+  units_cgs_dic[charge]     = statcoulomb;
+  units_cgs_dic[dipole]     = statcoulomb_centimeter;
+  units_cgs_dic[efield]     = statvolt_per_centimeter;
+  units_cgs_dic[density]    = gram_per_centimetercu;
+
+  units_electron_dic[mass]       = amu;
+  units_electron_dic[distance]   = bohr;
+  units_electron_dic[time]       = femtosecond;
+  units_electron_dic[energy]     = hartree;
+  units_electron_dic[velocity]   = bohr_per_atu;
+  units_electron_dic[force]      = hartree_per_bohr;
+  units_electron_dic[torque]     = hartree;              // unknown, GUESSED
+  units_electron_dic[temperature]= kelvin;
+  units_electron_dic[pressure]   = pascal;
+  units_electron_dic[viscosity]  = pascal_second;        // unknown, GUESSED
+  units_electron_dic[charge]     = echarge;
+  units_electron_dic[dipole]     = debye;
+  units_electron_dic[efield]     = volt_per_centimeter;
+  units_electron_dic[density]    = amu_per_bohrcu;       // unknown, GUESSED
+
+  units_micro_dic[mass]       = picogram;
+  units_micro_dic[distance]   = micrometer;
+  units_micro_dic[time]       = microsecond;
+  units_micro_dic[energy]     = picogram_micrometersq_per_microsecondsq;
+  units_micro_dic[velocity]   = micrometer_per_microsecond;
+  units_micro_dic[force]      = picogram_micrometer_per_microsecondsq;
+  units_micro_dic[torque]     = picogram_micrometersq_per_microsecondsq;
+  units_micro_dic[temperature]= kelvin;
+  units_micro_dic[pressure]   = picogram_per_micrometer_microsecondsq;
+  units_micro_dic[viscosity]  = picogram_per_micrometer_microsecond;
+  units_micro_dic[charge]     = picocoulomb;
+  units_micro_dic[dipole]     = picocoulomb_micrometer;
+  units_micro_dic[efield]     = volt_per_micrometer;
+  units_micro_dic[density]    = picogram_per_micrometercu;
+
+  units_nano_dic[mass]       = attogram;
+  units_nano_dic[distance]   = nanometer;
+  units_nano_dic[time]       = nanosecond;
+  units_nano_dic[energy]     = attogram_nanometersq_per_nanosecondsq;
+  units_nano_dic[velocity]   = nanometer_per_nanosecond;
+  units_nano_dic[force]      = attogram_nanometer_per_nanosecondsq;
+  units_nano_dic[torque]     = attogram_nanometersq_per_nanosecondsq;
+  units_nano_dic[temperature]= kelvin;
+  units_nano_dic[pressure]   = attogram_per_nanometer_nanosecondsq;
+  units_nano_dic[viscosity]  = attogram_per_nanometer_nanosecond;
+  units_nano_dic[charge]     = echarge;
+  units_nano_dic[dipole]     = electron_nanometer;
+  units_nano_dic[efield]     = volt_per_nanometer;
+  units_nano_dic[density]    = attogram_per_nanometercu;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Get the enumeration for the unit of type `unit_type_enum`
+// for LAMMPS system `system_enum`.
+units get_lammps_system_unit(sys_type system_enum, unit_type unit_type_enum)
+{
+  switch(system_enum) {
+    case real :
+      return units_real_dic[unit_type_enum];
+    case metal :
+      return units_metal_dic[unit_type_enum];
+    case si :
+      return units_si_dic[unit_type_enum];
+    case cgs :
+      return units_cgs_dic[unit_type_enum];
+    case electron :
+      return units_electron_dic[unit_type_enum];
+    case micro :
+      return units_micro_dic[unit_type_enum];
+    case nano :
+    default :    // This is here to a prevent a compiler warning
+      return units_nano_dic[unit_type_enum];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Mass conversion
+double get_mass_conversion_factor(units from_unit_enum, units to_unit_enum)
+{
+  map<units, map<units, double> > conv;
+  double to_si;
+
+  conv[kilogram][kilogram]           = 1.0;
+  conv[kilogram][gram_per_mole]      = 1.0/gram_per_mole_si;
+  conv[kilogram][gram]               = 1.0/gram_si;
+  conv[kilogram][amu]                = 1.0/amu_si;
+  conv[kilogram][picogram]           = 1.0/picogram_si;
+  conv[kilogram][attogram]           = 1.0/attogram_si;
+
+  to_si = 1.0/conv[kilogram][gram_per_mole];
+  conv[gram_per_mole][kilogram]      = to_si*conv[kilogram][kilogram];
+  conv[gram_per_mole][gram_per_mole] = 1.0;
+  conv[gram_per_mole][gram]          = to_si*conv[kilogram][gram];
+  conv[gram_per_mole][amu]           = to_si*conv[kilogram][amu];
+  conv[gram_per_mole][picogram]      = to_si*conv[kilogram][picogram];
+  conv[gram_per_mole][attogram]      = to_si*conv[kilogram][attogram];
+
+  to_si = 1.0/conv[kilogram][gram];
+  conv[gram][kilogram]               = to_si*conv[kilogram][kilogram];
+  conv[gram][gram_per_mole]          = to_si*conv[kilogram][gram_per_mole];
+  conv[gram][gram]                   = 1.0;
+  conv[gram][amu]                    = to_si*conv[kilogram][amu];
+  conv[gram][picogram]               = to_si*conv[kilogram][picogram];
+  conv[gram][attogram]               = to_si*conv[kilogram][attogram];
+
+  to_si = 1.0/conv[kilogram][amu];
+  conv[amu][kilogram]                = to_si*conv[kilogram][kilogram];
+  conv[amu][gram_per_mole]           = to_si*conv[kilogram][gram_per_mole];
+  conv[amu][gram]                    = to_si*conv[kilogram][gram];
+  conv[amu][amu]                     = 1.0;
+  conv[amu][picogram]                = to_si*conv[kilogram][picogram];
+  conv[amu][attogram]                = to_si*conv[kilogram][attogram];
+
+  to_si = 1.0/conv[kilogram][picogram];
+  conv[picogram][kilogram]           = to_si*conv[kilogram][kilogram];
+  conv[picogram][gram_per_mole]      = to_si*conv[kilogram][gram_per_mole];
+  conv[picogram][gram]               = to_si*conv[kilogram][gram];
+  conv[picogram][amu]                = to_si*conv[kilogram][amu];
+  conv[picogram][picogram]           = 1.0;
+  conv[picogram][attogram]           = to_si*conv[kilogram][attogram];
+
+  to_si = 1.0/conv[kilogram][attogram];
+  conv[attogram][kilogram]           = to_si*conv[kilogram][kilogram];
+  conv[attogram][gram_per_mole]      = to_si*conv[kilogram][gram_per_mole];
+  conv[attogram][gram]               = to_si*conv[kilogram][gram];
+  conv[attogram][amu]                = to_si*conv[kilogram][amu];
+  conv[attogram][picogram]           = to_si*conv[kilogram][picogram];
+  conv[attogram][attogram]           = 1.0;
+
+  return conv[from_unit_enum][to_unit_enum];
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Distance conversion
+double get_distance_conversion_factor(units from_unit_enum, units to_unit_enum)
+{
+  map<units, map<units, double> > conv;
+  double to_si;
+
+  conv[meter][meter]           = 1.0;
+  conv[meter][angstrom]        = 1.0/angstrom_si;
+  conv[meter][centimeter]      = 1.0/centimeter_si;
+  conv[meter][bohr]            = 1.0/bohr_si;
+  conv[meter][micrometer]      = 1.0/micrometer_si;
+  conv[meter][nanometer]       = 1.0/nanometer_si;
+
+  to_si = 1.0/conv[meter][angstrom];
+  conv[angstrom][meter]        = to_si*conv[meter][meter];
+  conv[angstrom][angstrom]     = 1.0;
+  conv[angstrom][centimeter]   = to_si*conv[meter][centimeter];
+  conv[angstrom][bohr]         = to_si*conv[meter][bohr];
+  conv[angstrom][micrometer]   = to_si*conv[meter][micrometer];
+  conv[angstrom][nanometer]    = to_si*conv[meter][nanometer];
+
+  to_si = 1.0/conv[meter][centimeter];
+  conv[centimeter][meter]      = to_si*conv[meter][meter];
+  conv[centimeter][angstrom]   = to_si*conv[meter][angstrom];
+  conv[centimeter][centimeter] = 1.0;
+  conv[centimeter][bohr]       = to_si*conv[meter][bohr];
+  conv[centimeter][micrometer] = to_si*conv[meter][micrometer];
+  conv[centimeter][nanometer]  = to_si*conv[meter][nanometer];
+
+  to_si = 1.0/conv[meter][bohr];
+  conv[bohr][meter]            = to_si*conv[meter][meter];
+  conv[bohr][angstrom]         = to_si*conv[meter][angstrom];
+  conv[bohr][centimeter]       = to_si*conv[meter][centimeter];
+  conv[bohr][bohr]             = 1.0;
+  conv[bohr][micrometer]       = to_si*conv[meter][micrometer];
+  conv[bohr][nanometer]        = to_si*conv[meter][nanometer];
+
+  to_si = 1.0/conv[meter][micrometer];
+  conv[micrometer][meter]      = to_si*conv[meter][meter];
+  conv[micrometer][angstrom]   = to_si*conv[meter][angstrom];
+  conv[micrometer][centimeter] = to_si*conv[meter][centimeter];
+  conv[micrometer][bohr]       = to_si*conv[meter][bohr];
+  conv[micrometer][micrometer] = 1.0;
+  conv[micrometer][nanometer]  = to_si*conv[meter][nanometer];
+
+  to_si = 1.0/conv[meter][nanometer];
+  conv[nanometer][meter]       = to_si*conv[meter][meter];
+  conv[nanometer][angstrom]    = to_si*conv[meter][angstrom];
+  conv[nanometer][centimeter]  = to_si*conv[meter][centimeter];
+  conv[nanometer][bohr]        = to_si*conv[meter][bohr];
+  conv[nanometer][micrometer]  = to_si*conv[meter][micrometer];
+  conv[nanometer][nanometer]   = 1.0;
+
+  return conv[from_unit_enum][to_unit_enum];
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Time conversion
+double get_time_conversion_factor(units from_unit_enum, units to_unit_enum)
+{
+  map<units, map<units, double> > conv;
+  double to_si;
+
+  conv[second][second]           = 1.0;
+  conv[second][femtosecond]      = 1.0/femtosecond_si;
+  conv[second][picosecond]       = 1.0/picosecond_si;
+  conv[second][microsecond]      = 1.0/microsecond_si;
+  conv[second][nanosecond]       = 1.0/nanosecond_si;
+
+  to_si = 1.0/conv[second][femtosecond];
+  conv[femtosecond][second]      = to_si*conv[second][second];
+  conv[femtosecond][femtosecond] = 1.0;
+  conv[femtosecond][picosecond]  = to_si*conv[second][picosecond];
+  conv[femtosecond][microsecond] = to_si*conv[second][microsecond];
+  conv[femtosecond][nanosecond]  = to_si*conv[second][nanosecond];
+
+  to_si = 1.0/conv[second][picosecond];
+  conv[picosecond][second]       = to_si*conv[second][second];
+  conv[picosecond][femtosecond]  = to_si*conv[second][femtosecond];
+  conv[picosecond][picosecond]   = 1.0;
+  conv[picosecond][microsecond]  = to_si*conv[second][microsecond];
+  conv[picosecond][nanosecond]   = to_si*conv[second][nanosecond];
+
+  to_si = 1.0/conv[second][microsecond];
+  conv[microsecond][second]      = to_si*conv[second][second];
+  conv[microsecond][femtosecond] = to_si*conv[second][femtosecond];
+  conv[microsecond][picosecond]  = to_si*conv[second][picosecond];
+  conv[microsecond][microsecond] = 1.0;
+  conv[microsecond][nanosecond]  = to_si*conv[second][nanosecond];
+
+  to_si = 1.0/conv[second][nanosecond];
+  conv[nanosecond][second]       = to_si*conv[second][second];
+  conv[nanosecond][femtosecond]  = to_si*conv[second][femtosecond];
+  conv[nanosecond][picosecond]   = to_si*conv[second][picosecond];
+  conv[nanosecond][microsecond]  = to_si*conv[second][microsecond];
+  conv[nanosecond][nanosecond]   = 1.0;
+
+  return conv[from_unit_enum][to_unit_enum];
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Energy conversion
+double get_energy_conversion_factor(units from_unit_enum, units to_unit_enum)
+{
+
+  map<units, map<units, double> > conv;
+  double to_si;
+
+  conv[joule][joule]                                                                     = 1.0;
+  conv[joule][kcal_per_mole]                                                             = 1.0/kcal_per_mole_si;
+  conv[joule][ev]                                                                        = 1.0/ev_si;
+  conv[joule][erg]                                                                       = 1.0/erg_si;
+  conv[joule][hartree]                                                                   = 1.0/hartree_si;
+  conv[joule][picogram_micrometersq_per_microsecondsq]                                   = 1.0/picogram_micrometersq_per_microsecondsq_si;
+  conv[joule][attogram_nanometersq_per_nanosecondsq]                                     = 1.0/attogram_nanometersq_per_nanosecondsq_si;
+
+  to_si = 1.0/conv[joule][kcal_per_mole];
+  conv[kcal_per_mole][joule]                                                             = to_si*conv[joule][joule];
+  conv[kcal_per_mole][kcal_per_mole]                                                     = 1.0;
+  conv[kcal_per_mole][ev]                                                                = to_si*conv[joule][ev];
+  conv[kcal_per_mole][erg]                                                               = to_si*conv[joule][erg];
+  conv[kcal_per_mole][hartree]                                                           = to_si*conv[joule][hartree];
+  conv[kcal_per_mole][picogram_micrometersq_per_microsecondsq]                           = to_si*conv[joule][picogram_micrometersq_per_microsecondsq];
+  conv[kcal_per_mole][attogram_nanometersq_per_nanosecondsq]                             = to_si*conv[joule][attogram_nanometersq_per_nanosecondsq];
+
+  to_si = 1.0/conv[joule][ev];
+  conv[ev][joule]                                                                        = to_si*conv[joule][joule];
+  conv[ev][kcal_per_mole]                                                                = to_si*conv[joule][kcal_per_mole];
+  conv[ev][ev]                                                                           = 1.0;
+  conv[ev][erg]                                                                          = to_si*conv[joule][erg];
+  conv[ev][hartree]                                                                      = to_si*conv[joule][hartree];
+  conv[ev][picogram_micrometersq_per_microsecondsq]                                      = to_si*conv[joule][picogram_micrometersq_per_microsecondsq];
+  conv[ev][attogram_nanometersq_per_nanosecondsq]                                        = to_si*conv[joule][attogram_nanometersq_per_nanosecondsq];
+
+  to_si = 1.0/conv[joule][erg];
+  conv[erg][joule]                                                                       = to_si*conv[joule][joule];
+  conv[erg][kcal_per_mole]                                                               = to_si*conv[joule][kcal_per_mole];
+  conv[erg][ev]                                                                          = to_si*conv[joule][ev];
+  conv[erg][erg]                                                                         = 1.0;
+  conv[erg][hartree]                                                                     = to_si*conv[joule][hartree];
+  conv[erg][picogram_micrometersq_per_microsecondsq]                                     = to_si*conv[joule][picogram_micrometersq_per_microsecondsq];
+  conv[erg][attogram_nanometersq_per_nanosecondsq]                                       = to_si*conv[joule][attogram_nanometersq_per_nanosecondsq];
+
+  to_si = 1.0/conv[joule][hartree];
+  conv[hartree][joule]                                                                   = to_si*conv[joule][joule];
+  conv[hartree][kcal_per_mole]                                                           = to_si*conv[joule][kcal_per_mole];
+  conv[hartree][ev]                                                                      = to_si*conv[joule][ev];
+  conv[hartree][erg]                                                                     = to_si*conv[joule][erg];
+  conv[hartree][hartree]                                                                 = 1.0;
+  conv[hartree][picogram_micrometersq_per_microsecondsq]                                 = to_si*conv[joule][picogram_micrometersq_per_microsecondsq];
+  conv[hartree][attogram_nanometersq_per_nanosecondsq]                                   = to_si*conv[joule][attogram_nanometersq_per_nanosecondsq];
+
+  to_si = 1.0/conv[joule][picogram_micrometersq_per_microsecondsq];
+  conv[picogram_micrometersq_per_microsecondsq][joule]                                   = to_si*conv[joule][joule];
+  conv[picogram_micrometersq_per_microsecondsq][kcal_per_mole]                           = to_si*conv[joule][kcal_per_mole];
+  conv[picogram_micrometersq_per_microsecondsq][ev]                                      = to_si*conv[joule][ev];
+  conv[picogram_micrometersq_per_microsecondsq][erg]                                     = to_si*conv[joule][erg];
+  conv[picogram_micrometersq_per_microsecondsq][hartree]                                 = to_si*conv[joule][hartree];
+  conv[picogram_micrometersq_per_microsecondsq][picogram_micrometersq_per_microsecondsq] = 1.0;
+  conv[picogram_micrometersq_per_microsecondsq][attogram_nanometersq_per_nanosecondsq]   = to_si*conv[joule][attogram_nanometersq_per_nanosecondsq];
+
+  to_si = 1.0/conv[joule][attogram_nanometersq_per_nanosecondsq];
+  conv[attogram_nanometersq_per_nanosecondsq][joule]                                     = to_si*conv[joule][joule];
+  conv[attogram_nanometersq_per_nanosecondsq][kcal_per_mole]                             = to_si*conv[joule][kcal_per_mole];
+  conv[attogram_nanometersq_per_nanosecondsq][ev]                                        = to_si*conv[joule][ev];
+  conv[attogram_nanometersq_per_nanosecondsq][erg]                                       = to_si*conv[joule][erg];
+  conv[attogram_nanometersq_per_nanosecondsq][hartree]                                   = to_si*conv[joule][hartree];
+  conv[attogram_nanometersq_per_nanosecondsq][picogram_micrometersq_per_microsecondsq]   = to_si*conv[joule][picogram_micrometersq_per_microsecondsq];
+  conv[attogram_nanometersq_per_nanosecondsq][attogram_nanometersq_per_nanosecondsq]     = 1.0;
+
+  return conv[from_unit_enum][to_unit_enum];
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Velocity conversion
+double get_velocity_conversion_factor(units from_unit_enum, units to_unit_enum)
+{
+  map<units, map<units, double> > conv;
+  double to_si;
+
+  conv[meter_per_second][meter_per_second]                     = 1.0;
+  conv[meter_per_second][angstrom_per_femtosecond]             = 1.0/angstrom_per_femtosecond_si;
+  conv[meter_per_second][angstrom_per_picosecond]              = 1.0/angstrom_per_picosecond_si;
+  conv[meter_per_second][centimeter_per_second]                = 1.0/centimeter_per_second_si;
+  conv[meter_per_second][bohr_per_atu]                         = 1.0/bohr_per_atu_si;
+  conv[meter_per_second][micrometer_per_microsecond]           = 1.0/micrometer_per_microsecond_si;
+  conv[meter_per_second][nanometer_per_nanosecond]             = 1.0/nanometer_per_nanosecond_si;
+
+  to_si = 1.0/conv[meter_per_second][angstrom_per_femtosecond];
+  conv[angstrom_per_femtosecond][meter_per_second]             = to_si*conv[meter_per_second][meter_per_second];
+  conv[angstrom_per_femtosecond][angstrom_per_femtosecond]     = 1.0;
+  conv[angstrom_per_femtosecond][angstrom_per_picosecond]      = to_si*conv[meter_per_second][angstrom_per_picosecond];
+  conv[angstrom_per_femtosecond][centimeter_per_second]        = to_si*conv[meter_per_second][centimeter_per_second];
+  conv[angstrom_per_femtosecond][bohr_per_atu]                 = to_si*conv[meter_per_second][bohr_per_atu];
+  conv[angstrom_per_femtosecond][micrometer_per_microsecond]   = to_si*conv[meter_per_second][micrometer_per_microsecond];
+  conv[angstrom_per_femtosecond][nanometer_per_nanosecond]     = to_si*conv[meter_per_second][nanometer_per_nanosecond];
+
+  to_si = 1.0/conv[meter_per_second][angstrom_per_picosecond];
+  conv[angstrom_per_picosecond][meter_per_second]              = to_si*conv[meter_per_second][meter_per_second];
+  conv[angstrom_per_picosecond][angstrom_per_femtosecond]      = to_si*conv[meter_per_second][angstrom_per_femtosecond];
+  conv[angstrom_per_picosecond][angstrom_per_picosecond]       = 1.0;
+  conv[angstrom_per_picosecond][centimeter_per_second]         = to_si*conv[meter_per_second][centimeter_per_second];
+  conv[angstrom_per_picosecond][bohr_per_atu]                  = to_si*conv[meter_per_second][bohr_per_atu];
+  conv[angstrom_per_picosecond][micrometer_per_microsecond]    = to_si*conv[meter_per_second][micrometer_per_microsecond];
+  conv[angstrom_per_picosecond][nanometer_per_nanosecond]      = to_si*conv[meter_per_second][nanometer_per_nanosecond];
+
+  to_si = 1.0/conv[meter_per_second][centimeter_per_second];
+  conv[centimeter_per_second][meter_per_second]                = to_si*conv[meter_per_second][meter_per_second];
+  conv[centimeter_per_second][angstrom_per_femtosecond]        = to_si*conv[meter_per_second][angstrom_per_femtosecond];
+  conv[centimeter_per_second][angstrom_per_picosecond]         = to_si*conv[meter_per_second][angstrom_per_picosecond];
+  conv[centimeter_per_second][centimeter_per_second]           = 1.0;
+  conv[centimeter_per_second][bohr_per_atu]                    = to_si*conv[meter_per_second][bohr_per_atu];
+  conv[centimeter_per_second][micrometer_per_microsecond]      = to_si*conv[meter_per_second][micrometer_per_microsecond];
+  conv[centimeter_per_second][nanometer_per_nanosecond]        = to_si*conv[meter_per_second][nanometer_per_nanosecond];
+
+  to_si = 1.0/conv[meter_per_second][bohr_per_atu];
+  conv[bohr_per_atu][meter_per_second]                         = to_si*conv[meter_per_second][meter_per_second];
+  conv[bohr_per_atu][angstrom_per_femtosecond]                 = to_si*conv[meter_per_second][angstrom_per_femtosecond];
+  conv[bohr_per_atu][angstrom_per_picosecond]                  = to_si*conv[meter_per_second][angstrom_per_picosecond];
+  conv[bohr_per_atu][centimeter_per_second]                    = to_si*conv[meter_per_second][centimeter_per_second];
+  conv[bohr_per_atu][bohr_per_atu]                             = 1.0;
+  conv[bohr_per_atu][micrometer_per_microsecond]               = to_si*conv[meter_per_second][micrometer_per_microsecond];
+  conv[bohr_per_atu][nanometer_per_nanosecond]                 = to_si*conv[meter_per_second][nanometer_per_nanosecond];
+
+  to_si = 1.0/conv[meter_per_second][micrometer_per_microsecond];
+  conv[micrometer_per_microsecond][meter_per_second]           = to_si*conv[meter_per_second][meter_per_second];
+  conv[micrometer_per_microsecond][angstrom_per_femtosecond]   = to_si*conv[meter_per_second][angstrom_per_femtosecond];
+  conv[micrometer_per_microsecond][angstrom_per_picosecond]    = to_si*conv[meter_per_second][angstrom_per_picosecond];
+  conv[micrometer_per_microsecond][centimeter_per_second]      = to_si*conv[meter_per_second][centimeter_per_second];
+  conv[micrometer_per_microsecond][bohr_per_atu]               = to_si*conv[meter_per_second][bohr_per_atu];
+  conv[micrometer_per_microsecond][micrometer_per_microsecond] = 1.0;
+  conv[micrometer_per_microsecond][nanometer_per_nanosecond]   = to_si*conv[meter_per_second][nanometer_per_nanosecond];
+
+  to_si = 1.0/conv[meter_per_second][nanometer_per_nanosecond];
+  conv[nanometer_per_nanosecond][meter_per_second]             = to_si*conv[meter_per_second][meter_per_second];
+  conv[nanometer_per_nanosecond][angstrom_per_femtosecond]     = to_si*conv[meter_per_second][angstrom_per_femtosecond];
+  conv[nanometer_per_nanosecond][angstrom_per_picosecond]      = to_si*conv[meter_per_second][angstrom_per_picosecond];
+  conv[nanometer_per_nanosecond][centimeter_per_second]        = to_si*conv[meter_per_second][centimeter_per_second];
+  conv[nanometer_per_nanosecond][bohr_per_atu]                 = to_si*conv[meter_per_second][bohr_per_atu];
+  conv[nanometer_per_nanosecond][micrometer_per_microsecond]   = to_si*conv[meter_per_second][micrometer_per_microsecond];
+  conv[nanometer_per_nanosecond][nanometer_per_nanosecond]     = 1.0;
+
+  return conv[from_unit_enum][to_unit_enum];
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Force conversion
+double get_force_conversion_factor(units from_unit_enum, units to_unit_enum)
+{
+  map<units, map<units, double> > conv;
+  double to_si;
+
+  conv[newton][newton]                                                               = 1.0;
+  conv[newton][kcal_per_mole_angstrom]                                               = 1.0/kcal_per_mole_angstrom_si;
+  conv[newton][ev_per_angstrom]                                                      = 1.0/ev_per_angstrom_si;
+  conv[newton][dyne]                                                                 = 1.0/dyne_si;
+  conv[newton][hartree_per_bohr]                                                     = 1.0/hartree_per_bohr_si;
+  conv[newton][picogram_micrometer_per_microsecondsq]                                = 1.0/picogram_micrometer_per_microsecondsq_si;
+  conv[newton][attogram_nanometer_per_nanosecondsq]                                  = 1.0/attogram_nanometer_per_nanosecondsq_si;
+
+  to_si = 1.0/conv[newton][kcal_per_mole_angstrom];
+  conv[kcal_per_mole_angstrom][newton]                                               = to_si*conv[newton][newton];
+  conv[kcal_per_mole_angstrom][kcal_per_mole_angstrom]                               = 1.0;
+  conv[kcal_per_mole_angstrom][ev_per_angstrom]                                      = to_si*conv[newton][ev_per_angstrom];
+  conv[kcal_per_mole_angstrom][dyne]                                                 = to_si*conv[newton][dyne];
+  conv[kcal_per_mole_angstrom][hartree_per_bohr]                                     = to_si*conv[newton][hartree_per_bohr];
+  conv[kcal_per_mole_angstrom][picogram_micrometer_per_microsecondsq]                = to_si*conv[newton][picogram_micrometer_per_microsecondsq];
+  conv[kcal_per_mole_angstrom][attogram_nanometer_per_nanosecondsq]                  = to_si*conv[newton][attogram_nanometer_per_nanosecondsq];
+
+  to_si = 1.0/conv[newton][ev_per_angstrom];
+  conv[ev_per_angstrom][newton]                                                      = to_si*conv[newton][newton];
+  conv[ev_per_angstrom][kcal_per_mole_angstrom]                                      = to_si*conv[newton][kcal_per_mole_angstrom];
+  conv[ev_per_angstrom][ev_per_angstrom]                                             = 1.0;
+  conv[ev_per_angstrom][dyne]                                                        = to_si*conv[newton][dyne];
+  conv[ev_per_angstrom][hartree_per_bohr]                                            = to_si*conv[newton][hartree_per_bohr];
+  conv[ev_per_angstrom][picogram_micrometer_per_microsecondsq]                       = to_si*conv[newton][picogram_micrometer_per_microsecondsq];
+  conv[ev_per_angstrom][attogram_nanometer_per_nanosecondsq]                         = to_si*conv[newton][attogram_nanometer_per_nanosecondsq];
+
+  to_si = 1.0/conv[newton][dyne];
+  conv[dyne][newton]                                                                 = to_si*conv[newton][newton];
+  conv[dyne][kcal_per_mole_angstrom]                                                 = to_si*conv[newton][kcal_per_mole_angstrom];
+  conv[dyne][ev_per_angstrom]                                                        = to_si*conv[newton][ev_per_angstrom];
+  conv[dyne][dyne]                                                                   = 1.0;
+  conv[dyne][hartree_per_bohr]                                                       = to_si*conv[newton][hartree_per_bohr];
+  conv[dyne][picogram_micrometer_per_microsecondsq]                                  = to_si*conv[newton][picogram_micrometer_per_microsecondsq];
+  conv[dyne][attogram_nanometer_per_nanosecondsq]                                    = to_si*conv[newton][attogram_nanometer_per_nanosecondsq];
+
+  to_si = 1.0/conv[newton][hartree_per_bohr];
+  conv[hartree_per_bohr][newton]                                                     = to_si*conv[newton][newton];
+  conv[hartree_per_bohr][kcal_per_mole_angstrom]                                     = to_si*conv[newton][kcal_per_mole_angstrom];
+  conv[hartree_per_bohr][ev_per_angstrom]                                            = to_si*conv[newton][ev_per_angstrom];
+  conv[hartree_per_bohr][dyne]                                                       = to_si*conv[newton][dyne];
+  conv[hartree_per_bohr][hartree_per_bohr]                                           = 1.0;
+  conv[hartree_per_bohr][picogram_micrometer_per_microsecondsq]                      = to_si*conv[newton][picogram_micrometer_per_microsecondsq];
+  conv[hartree_per_bohr][attogram_nanometer_per_nanosecondsq]                        = to_si*conv[newton][attogram_nanometer_per_nanosecondsq];
+
+  to_si = 1.0/conv[newton][picogram_micrometer_per_microsecondsq];
+  conv[picogram_micrometer_per_microsecondsq][newton]                                = to_si*conv[newton][newton];
+  conv[picogram_micrometer_per_microsecondsq][kcal_per_mole_angstrom]                = to_si*conv[newton][kcal_per_mole_angstrom];
+  conv[picogram_micrometer_per_microsecondsq][ev_per_angstrom]                       = to_si*conv[newton][ev_per_angstrom];
+  conv[picogram_micrometer_per_microsecondsq][dyne]                                  = to_si*conv[newton][dyne];
+  conv[picogram_micrometer_per_microsecondsq][hartree_per_bohr]                      = to_si*conv[newton][hartree_per_bohr];
+  conv[picogram_micrometer_per_microsecondsq][picogram_micrometer_per_microsecondsq] = 1.0;
+  conv[picogram_micrometer_per_microsecondsq][attogram_nanometer_per_nanosecondsq]   = to_si*conv[newton][attogram_nanometer_per_nanosecondsq];
+
+  to_si = 1.0/conv[newton][attogram_nanometer_per_nanosecondsq];
+  conv[attogram_nanometer_per_nanosecondsq][newton]                                  = to_si*conv[newton][newton];
+  conv[attogram_nanometer_per_nanosecondsq][kcal_per_mole_angstrom]                  = to_si*conv[newton][kcal_per_mole_angstrom];
+  conv[attogram_nanometer_per_nanosecondsq][ev_per_angstrom]                         = to_si*conv[newton][ev_per_angstrom];
+  conv[attogram_nanometer_per_nanosecondsq][dyne]                                    = to_si*conv[newton][dyne];
+  conv[attogram_nanometer_per_nanosecondsq][hartree_per_bohr]                        = to_si*conv[newton][hartree_per_bohr];
+  conv[attogram_nanometer_per_nanosecondsq][picogram_micrometer_per_microsecondsq]   = to_si*conv[newton][picogram_micrometer_per_microsecondsq];
+  conv[attogram_nanometer_per_nanosecondsq][attogram_nanometer_per_nanosecondsq]     = 1.0;
+
+  return conv[from_unit_enum][to_unit_enum];
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Torque conversion
+double get_torque_conversion_factor(units from_unit_enum, units to_unit_enum)
+{
+  map<units, map<units, double> > conv;
+  double to_si;
+
+  conv[newton_meter][newton_meter]                                                       = 1.0;
+  conv[newton_meter][kcal_per_mole]                                                      = 1.0/kcal_per_mole_si;
+  conv[newton_meter][ev]                                                                 = 1.0/ev_si;
+  conv[newton_meter][dyne_centimeter]                                                    = 1.0/dyne_centimeter_si;
+  conv[newton_meter][hartree]                                                            = 1.0/hartree_si;
+  conv[newton_meter][picogram_micrometersq_per_microsecondsq]                            = 1.0/picogram_micrometersq_per_microsecondsq_si;
+  conv[newton_meter][attogram_nanometersq_per_nanosecondsq]                              = 1.0/attogram_nanometersq_per_nanosecondsq_si;
+
+  to_si = 1.0/conv[newton_meter][kcal_per_mole];
+  conv[kcal_per_mole][newton_meter]                                                      = to_si*conv[newton_meter][newton_meter];
+  conv[kcal_per_mole][kcal_per_mole]                                                     = 1.0;
+  conv[kcal_per_mole][ev]                                                                = to_si*conv[newton_meter][ev];
+  conv[kcal_per_mole][dyne_centimeter]                                                   = to_si*conv[newton_meter][dyne_centimeter];
+  conv[kcal_per_mole][hartree]                                                           = to_si*conv[newton_meter][hartree];
+  conv[kcal_per_mole][picogram_micrometersq_per_microsecondsq]                           = to_si*conv[newton_meter][picogram_micrometersq_per_microsecondsq];
+  conv[kcal_per_mole][attogram_nanometersq_per_nanosecondsq]                             = to_si*conv[newton_meter][attogram_nanometersq_per_nanosecondsq];
+
+  to_si = 1.0/conv[newton_meter][ev];
+  conv[ev][newton_meter]                                                                 = to_si*conv[newton_meter][newton_meter];
+  conv[ev][kcal_per_mole]                                                                = to_si*conv[newton_meter][kcal_per_mole];
+  conv[ev][ev]                                                                           = 1.0;
+  conv[ev][dyne_centimeter]                                                              = to_si*conv[newton_meter][dyne_centimeter];
+  conv[ev][hartree]                                                                      = to_si*conv[newton_meter][hartree];
+  conv[ev][picogram_micrometersq_per_microsecondsq]                                      = to_si*conv[newton_meter][picogram_micrometersq_per_microsecondsq];
+  conv[ev][attogram_nanometersq_per_nanosecondsq]                                        = to_si*conv[newton_meter][attogram_nanometersq_per_nanosecondsq];
+
+  to_si = 1.0/conv[newton_meter][dyne_centimeter];
+  conv[dyne_centimeter][newton_meter]                                                    = to_si*conv[newton_meter][newton_meter];
+  conv[dyne_centimeter][kcal_per_mole]                                                   = to_si*conv[newton_meter][kcal_per_mole];
+  conv[dyne_centimeter][ev]                                                              = to_si*conv[newton_meter][ev];
+  conv[dyne_centimeter][dyne_centimeter]                                                 = 1.0;
+  conv[dyne_centimeter][hartree]                                                         = to_si*conv[newton_meter][hartree];
+  conv[dyne_centimeter][picogram_micrometersq_per_microsecondsq]                         = to_si*conv[newton_meter][picogram_micrometersq_per_microsecondsq];
+  conv[dyne_centimeter][attogram_nanometersq_per_nanosecondsq]                           = to_si*conv[newton_meter][attogram_nanometersq_per_nanosecondsq];
+
+  to_si = 1.0/conv[newton_meter][hartree];
+  conv[hartree][newton_meter]                                                            = to_si*conv[newton_meter][newton_meter];
+  conv[hartree][kcal_per_mole]                                                           = to_si*conv[newton_meter][kcal_per_mole];
+  conv[hartree][ev]                                                                      = to_si*conv[newton_meter][ev];
+  conv[hartree][dyne_centimeter]                                                         = to_si*conv[newton_meter][dyne_centimeter];
+  conv[hartree][hartree]                                                                 = 1.0;
+  conv[hartree][picogram_micrometersq_per_microsecondsq]                                 = to_si*conv[newton_meter][picogram_micrometersq_per_microsecondsq];
+  conv[hartree][attogram_nanometersq_per_nanosecondsq]                                   = to_si*conv[newton_meter][attogram_nanometersq_per_nanosecondsq];
+
+  to_si = 1.0/conv[newton_meter][picogram_micrometersq_per_microsecondsq];
+  conv[picogram_micrometersq_per_microsecondsq][newton_meter]                            = to_si*conv[newton_meter][newton_meter];
+  conv[picogram_micrometersq_per_microsecondsq][kcal_per_mole]                           = to_si*conv[newton_meter][kcal_per_mole];
+  conv[picogram_micrometersq_per_microsecondsq][ev]                                      = to_si*conv[newton_meter][ev];
+  conv[picogram_micrometersq_per_microsecondsq][dyne_centimeter]                         = to_si*conv[newton_meter][dyne_centimeter];
+  conv[picogram_micrometersq_per_microsecondsq][hartree]                                 = to_si*conv[newton_meter][hartree];
+  conv[picogram_micrometersq_per_microsecondsq][picogram_micrometersq_per_microsecondsq] = 1.0;
+  conv[picogram_micrometersq_per_microsecondsq][attogram_nanometersq_per_nanosecondsq]   = to_si*conv[newton_meter][attogram_nanometersq_per_nanosecondsq];
+
+  to_si = 1.0/conv[newton_meter][attogram_nanometersq_per_nanosecondsq];
+  conv[attogram_nanometersq_per_nanosecondsq][newton_meter]                              = to_si*conv[newton_meter][newton_meter];
+  conv[attogram_nanometersq_per_nanosecondsq][kcal_per_mole]                             = to_si*conv[newton_meter][kcal_per_mole];
+  conv[attogram_nanometersq_per_nanosecondsq][ev]                                        = to_si*conv[newton_meter][ev];
+  conv[attogram_nanometersq_per_nanosecondsq][dyne_centimeter]                           = to_si*conv[newton_meter][dyne_centimeter];
+  conv[attogram_nanometersq_per_nanosecondsq][hartree]                                   = to_si*conv[newton_meter][hartree];
+  conv[attogram_nanometersq_per_nanosecondsq][picogram_micrometersq_per_microsecondsq]   = to_si*conv[newton_meter][picogram_micrometersq_per_microsecondsq];
+  conv[attogram_nanometersq_per_nanosecondsq][attogram_nanometersq_per_nanosecondsq]     = 1.0;
+
+  return conv[from_unit_enum][to_unit_enum];
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Temperature conversion
+double get_temperature_conversion_factor(units from_unit_enum, units to_unit_enum)
+{
+  map<units, map<units, double> > conv;
+  double to_si;
+
+  conv[kelvin][kelvin] = 1.0;
+
+  return conv[from_unit_enum][to_unit_enum];
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Pressure conversion
+double get_pressure_conversion_factor(units from_unit_enum, units to_unit_enum)
+{
+  map<units, map<units, double> > conv;
+  double to_si;
+
+  conv[pascal][pascal]                                                               = 1.0;
+  conv[pascal][atmosphere]                                                           = 1.0/atmosphere_si;
+  conv[pascal][bar]                                                                  = 1.0/bar_si;
+  conv[pascal][dyne_per_centimetersq]                                                = 1.0/dyne_per_centimetersq_si;
+  conv[pascal][picogram_per_micrometer_microsecondsq]                                = 1.0/picogram_per_micrometer_microsecondsq_si;
+  conv[pascal][attogram_per_nanometer_nanosecondsq]                                  = 1.0/attogram_per_nanometer_nanosecondsq_si;
+
+  to_si = 1.0/conv[pascal][atmosphere];
+  conv[atmosphere][pascal]                                                           = to_si*conv[pascal][pascal];
+  conv[atmosphere][atmosphere]                                                       = 1.0;
+  conv[atmosphere][bar]                                                              = to_si*conv[pascal][bar];
+  conv[atmosphere][dyne_per_centimetersq]                                            = to_si*conv[pascal][dyne_per_centimetersq];
+  conv[atmosphere][picogram_per_micrometer_microsecondsq]                            = to_si*conv[pascal][picogram_per_micrometer_microsecondsq];
+  conv[atmosphere][attogram_per_nanometer_nanosecondsq]                              = to_si*conv[pascal][attogram_per_nanometer_nanosecondsq];
+
+  to_si = 1.0/conv[pascal][bar];
+  conv[bar][pascal]                                                                  = to_si*conv[pascal][pascal];
+  conv[bar][atmosphere]                                                              = to_si*conv[pascal][atmosphere];
+  conv[bar][bar]                                                                     = 1.0;
+  conv[bar][dyne_per_centimetersq]                                                   = to_si*conv[pascal][dyne_per_centimetersq];
+  conv[bar][picogram_per_micrometer_microsecondsq]                                   = to_si*conv[pascal][picogram_per_micrometer_microsecondsq];
+  conv[bar][attogram_per_nanometer_nanosecondsq]                                     = to_si*conv[pascal][attogram_per_nanometer_nanosecondsq];
+
+  to_si = 1.0/conv[pascal][dyne_per_centimetersq];
+  conv[dyne_per_centimetersq][pascal]                                                = to_si*conv[pascal][pascal];
+  conv[dyne_per_centimetersq][atmosphere]                                            = to_si*conv[pascal][atmosphere];
+  conv[dyne_per_centimetersq][bar]                                                   = to_si*conv[pascal][bar];
+  conv[dyne_per_centimetersq][dyne_per_centimetersq]                                 = 1.0;
+  conv[dyne_per_centimetersq][picogram_per_micrometer_microsecondsq]                 = to_si*conv[pascal][picogram_per_micrometer_microsecondsq];
+  conv[dyne_per_centimetersq][attogram_per_nanometer_nanosecondsq]                   = to_si*conv[pascal][attogram_per_nanometer_nanosecondsq];
+
+  to_si = 1.0/conv[pascal][picogram_per_micrometer_microsecondsq];
+  conv[picogram_per_micrometer_microsecondsq][pascal]                                = to_si*conv[pascal][pascal];
+  conv[picogram_per_micrometer_microsecondsq][atmosphere]                            = to_si*conv[pascal][atmosphere];
+  conv[picogram_per_micrometer_microsecondsq][bar]                                   = to_si*conv[pascal][bar];
+  conv[picogram_per_micrometer_microsecondsq][dyne_per_centimetersq]                 = to_si*conv[pascal][dyne_per_centimetersq];
+  conv[picogram_per_micrometer_microsecondsq][picogram_per_micrometer_microsecondsq] = 1.0;
+  conv[picogram_per_micrometer_microsecondsq][attogram_per_nanometer_nanosecondsq]   = to_si*conv[pascal][attogram_per_nanometer_nanosecondsq];
+
+  to_si = 1.0/conv[pascal][attogram_per_nanometer_nanosecondsq];
+  conv[attogram_per_nanometer_nanosecondsq][pascal]                                  = to_si*conv[pascal][pascal];
+  conv[attogram_per_nanometer_nanosecondsq][atmosphere]                              = to_si*conv[pascal][atmosphere];
+  conv[attogram_per_nanometer_nanosecondsq][bar]                                     = to_si*conv[pascal][bar];
+  conv[attogram_per_nanometer_nanosecondsq][dyne_per_centimetersq]                   = to_si*conv[pascal][dyne_per_centimetersq];
+  conv[attogram_per_nanometer_nanosecondsq][picogram_per_micrometer_microsecondsq]   = to_si*conv[pascal][picogram_per_micrometer_microsecondsq];
+  conv[attogram_per_nanometer_nanosecondsq][attogram_per_nanometer_nanosecondsq]     = 1.0;
+
+  return conv[from_unit_enum][to_unit_enum];
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Viscosity conversion
+double get_viscosity_conversion_factor(units from_unit_enum, units to_unit_enum)
+{
+  map<units, map<units, double> > conv;
+  double to_si;
+
+  conv[pascal_second][pascal_second]                                             = 1.0;
+  conv[pascal_second][poise]                                                     = 1.0/poise_si;
+  conv[pascal_second][amu_per_bohr_femtosecond]                                  = 1.0/amu_per_bohr_femtosecond_si;
+  conv[pascal_second][picogram_per_micrometer_microsecond]                       = 1.0/picogram_per_micrometer_microsecond_si;
+  conv[pascal_second][attogram_per_nanometer_nanosecond]                         = 1.0/attogram_per_nanometer_nanosecond_si;
+
+  to_si = 1.0/conv[pascal_second][poise];
+  conv[poise][pascal_second]                                                     = to_si*conv[pascal_second][pascal_second];
+  conv[poise][poise]                                                             = 1.0;
+  conv[poise][amu_per_bohr_femtosecond]                                          = to_si*conv[pascal_second][amu_per_bohr_femtosecond];
+  conv[poise][picogram_per_micrometer_microsecond]                               = to_si*conv[pascal_second][picogram_per_micrometer_microsecond];
+  conv[poise][attogram_per_nanometer_nanosecond]                                 = to_si*conv[pascal_second][attogram_per_nanometer_nanosecond];
+
+  to_si = 1.0/conv[pascal_second][amu_per_bohr_femtosecond];
+  conv[amu_per_bohr_femtosecond][pascal_second]                                  = to_si*conv[pascal_second][pascal_second];
+  conv[amu_per_bohr_femtosecond][poise]                                          = to_si*conv[pascal_second][poise];
+  conv[amu_per_bohr_femtosecond][amu_per_bohr_femtosecond]                       = 1.0;
+  conv[amu_per_bohr_femtosecond][picogram_per_micrometer_microsecond]            = to_si*conv[pascal_second][picogram_per_micrometer_microsecond];
+  conv[amu_per_bohr_femtosecond][attogram_per_nanometer_nanosecond]              = to_si*conv[pascal_second][attogram_per_nanometer_nanosecond];
+
+  to_si = 1.0/conv[pascal_second][picogram_per_micrometer_microsecond];
+  conv[picogram_per_micrometer_microsecond][pascal_second]                       = to_si*conv[pascal_second][pascal_second];
+  conv[picogram_per_micrometer_microsecond][poise]                               = to_si*conv[pascal_second][poise];
+  conv[picogram_per_micrometer_microsecond][amu_per_bohr_femtosecond]            = to_si*conv[pascal_second][amu_per_bohr_femtosecond];
+  conv[picogram_per_micrometer_microsecond][picogram_per_micrometer_microsecond] = 1.0;
+  conv[picogram_per_micrometer_microsecond][attogram_per_nanometer_nanosecond]   = to_si*conv[pascal_second][attogram_per_nanometer_nanosecond];
+
+  to_si = 1.0/conv[pascal_second][attogram_per_nanometer_nanosecond];
+  conv[attogram_per_nanometer_nanosecond][pascal_second]                         = to_si*conv[pascal_second][pascal_second];
+  conv[attogram_per_nanometer_nanosecond][poise]                                 = to_si*conv[pascal_second][poise];
+  conv[attogram_per_nanometer_nanosecond][amu_per_bohr_femtosecond]              = to_si*conv[pascal_second][amu_per_bohr_femtosecond];
+  conv[attogram_per_nanometer_nanosecond][picogram_per_micrometer_microsecond]   = to_si*conv[pascal_second][picogram_per_micrometer_microsecond];
+  conv[attogram_per_nanometer_nanosecond][attogram_per_nanometer_nanosecond]     = 1.0;
+
+  return conv[from_unit_enum][to_unit_enum];
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Charge conversion
+double get_charge_conversion_factor(units from_unit_enum, units to_unit_enum)
+{
+  map<units, map<units, double> > conv;
+  double to_si;
+
+  conv[coulomb][coulomb]         = 1.0;
+  conv[coulomb][echarge]         = 1.0/echarge_si;
+  conv[coulomb][statcoulomb]     = 1.0/statcoulomb_si;
+  conv[coulomb][picocoulomb]     = 1.0/picocoulomb_si;
+
+  to_si = 1.0/conv[coulomb][echarge];
+  conv[echarge][coulomb]         = to_si*conv[coulomb][coulomb];
+  conv[echarge][echarge]         = 1.0;
+  conv[echarge][statcoulomb]     = to_si*conv[coulomb][statcoulomb];
+  conv[echarge][picocoulomb]     = to_si*conv[coulomb][picocoulomb];
+
+  to_si = 1.0/conv[coulomb][statcoulomb];
+  conv[statcoulomb][coulomb]     = to_si*conv[coulomb][coulomb];
+  conv[statcoulomb][echarge]     = to_si*conv[coulomb][echarge];
+  conv[statcoulomb][statcoulomb] = 1.0;
+  conv[statcoulomb][picocoulomb] = to_si*conv[coulomb][picocoulomb];
+
+  to_si = 1.0/conv[coulomb][picocoulomb];
+  conv[picocoulomb][coulomb]     = to_si*conv[coulomb][coulomb];
+  conv[picocoulomb][echarge]     = to_si*conv[coulomb][echarge];
+  conv[picocoulomb][statcoulomb] = to_si*conv[coulomb][statcoulomb];
+  conv[picocoulomb][picocoulomb] = 1.0;
+
+  return conv[from_unit_enum][to_unit_enum];
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Dipole conversion
+double get_dipole_conversion_factor(units from_unit_enum, units to_unit_enum)
+{
+  map<units, map<units, double> > conv;
+  double to_si;
+
+  conv[coulomb_meter][coulomb_meter]                   = 1.0;
+  conv[coulomb_meter][electron_angstrom]               = 1.0/electron_angstrom_si;
+  conv[coulomb_meter][statcoulomb_centimeter]          = 1.0/statcoulomb_centimeter_si;
+  conv[coulomb_meter][debye]                           = 1.0/debye_si;
+  conv[coulomb_meter][picocoulomb_micrometer]          = 1.0/picocoulomb_micrometer_si;
+  conv[coulomb_meter][electron_nanometer]              = 1.0/electron_nanometer_si;
+
+  to_si = 1.0/conv[coulomb_meter][electron_angstrom];
+  conv[electron_angstrom][coulomb_meter]               = to_si*conv[coulomb_meter][coulomb_meter];
+  conv[electron_angstrom][electron_angstrom]           = 1.0;
+  conv[electron_angstrom][statcoulomb_centimeter]      = to_si*conv[coulomb_meter][statcoulomb_centimeter];
+  conv[electron_angstrom][debye]                       = to_si*conv[coulomb_meter][debye];
+  conv[electron_angstrom][picocoulomb_micrometer]      = to_si*conv[coulomb_meter][picocoulomb_micrometer];
+  conv[electron_angstrom][electron_nanometer]          = to_si*conv[coulomb_meter][electron_nanometer];
+
+  to_si = 1.0/conv[coulomb_meter][statcoulomb_centimeter];
+  conv[statcoulomb_centimeter][coulomb_meter]          = to_si*conv[coulomb_meter][coulomb_meter];
+  conv[statcoulomb_centimeter][electron_angstrom]      = to_si*conv[coulomb_meter][electron_angstrom];
+  conv[statcoulomb_centimeter][statcoulomb_centimeter] = 1.0;
+  conv[statcoulomb_centimeter][debye]                  = to_si*conv[coulomb_meter][debye];
+  conv[statcoulomb_centimeter][picocoulomb_micrometer] = to_si*conv[coulomb_meter][picocoulomb_micrometer];
+  conv[statcoulomb_centimeter][electron_nanometer]     = to_si*conv[coulomb_meter][electron_nanometer];
+
+  to_si = 1.0/conv[coulomb_meter][debye];
+  conv[debye][coulomb_meter]                           = to_si*conv[coulomb_meter][coulomb_meter];
+  conv[debye][electron_angstrom]                       = to_si*conv[coulomb_meter][electron_angstrom];
+  conv[debye][statcoulomb_centimeter]                  = to_si*conv[coulomb_meter][statcoulomb_centimeter];
+  conv[debye][debye]                                   = 1.0;
+  conv[debye][picocoulomb_micrometer]                  = to_si*conv[coulomb_meter][picocoulomb_micrometer];
+  conv[debye][electron_nanometer]                      = to_si*conv[coulomb_meter][electron_nanometer];
+
+  to_si = 1.0/conv[coulomb_meter][picocoulomb_micrometer];
+  conv[picocoulomb_micrometer][coulomb_meter]          = to_si*conv[coulomb_meter][coulomb_meter];
+  conv[picocoulomb_micrometer][electron_angstrom]      = to_si*conv[coulomb_meter][electron_angstrom];
+  conv[picocoulomb_micrometer][statcoulomb_centimeter] = to_si*conv[coulomb_meter][statcoulomb_centimeter];
+  conv[picocoulomb_micrometer][debye]                  = to_si*conv[coulomb_meter][debye];
+  conv[picocoulomb_micrometer][picocoulomb_micrometer] = 1.0;
+  conv[picocoulomb_micrometer][electron_nanometer]     = to_si*conv[coulomb_meter][electron_nanometer];
+
+  to_si = 1.0/conv[coulomb_meter][electron_nanometer];
+  conv[electron_nanometer][coulomb_meter]              = to_si*conv[coulomb_meter][coulomb_meter];
+  conv[electron_nanometer][electron_angstrom]          = to_si*conv[coulomb_meter][electron_angstrom];
+  conv[electron_nanometer][statcoulomb_centimeter]     = to_si*conv[coulomb_meter][statcoulomb_centimeter];
+  conv[electron_nanometer][debye]                      = to_si*conv[coulomb_meter][debye];
+  conv[electron_nanometer][picocoulomb_micrometer]     = to_si*conv[coulomb_meter][picocoulomb_micrometer];
+  conv[electron_nanometer][electron_nanometer]         = 1.0;
+
+  return conv[from_unit_enum][to_unit_enum];
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Electric field conversion
+double get_efield_conversion_factor(units from_unit_enum, units to_unit_enum)
+{
+  map<units, map<units, double> > conv;
+  double to_si;
+
+  conv[volt_per_meter][volt_per_meter]                   = 1.0;
+  conv[volt_per_meter][volt_per_angstrom]                = 1.0/volt_per_angstrom_si;
+  conv[volt_per_meter][statvolt_per_centimeter]          = 1.0/statvolt_per_centimeter_si;
+  conv[volt_per_meter][volt_per_centimeter]              = 1.0/volt_per_centimeter_si;
+  conv[volt_per_meter][volt_per_micrometer]              = 1.0/volt_per_micrometer_si;
+  conv[volt_per_meter][volt_per_nanometer]               = 1.0/volt_per_nanometer_si;
+
+  to_si = 1.0/conv[volt_per_meter][volt_per_angstrom];
+  conv[volt_per_angstrom][volt_per_meter]                = to_si*conv[volt_per_meter][volt_per_meter];
+  conv[volt_per_angstrom][volt_per_angstrom]             = 1.0;
+  conv[volt_per_angstrom][statvolt_per_centimeter]       = to_si*conv[volt_per_meter][statvolt_per_centimeter];
+  conv[volt_per_angstrom][volt_per_centimeter]           = to_si*conv[volt_per_meter][volt_per_centimeter];
+  conv[volt_per_angstrom][volt_per_micrometer]           = to_si*conv[volt_per_meter][volt_per_micrometer];
+  conv[volt_per_angstrom][volt_per_nanometer]            = to_si*conv[volt_per_meter][volt_per_nanometer];
+
+  to_si = 1.0/conv[volt_per_meter][statvolt_per_centimeter];
+  conv[statvolt_per_centimeter][volt_per_meter]          = to_si*conv[volt_per_meter][volt_per_meter];
+  conv[statvolt_per_centimeter][volt_per_angstrom]       = to_si*conv[volt_per_meter][volt_per_angstrom];
+  conv[statvolt_per_centimeter][statvolt_per_centimeter] = 1.0;
+  conv[statvolt_per_centimeter][volt_per_centimeter]     = to_si*conv[volt_per_meter][volt_per_centimeter];
+  conv[statvolt_per_centimeter][volt_per_micrometer]     = to_si*conv[volt_per_meter][volt_per_micrometer];
+  conv[statvolt_per_centimeter][volt_per_nanometer]      = to_si*conv[volt_per_meter][volt_per_nanometer];
+
+  to_si = 1.0/conv[volt_per_meter][volt_per_centimeter];
+  conv[volt_per_centimeter][volt_per_meter]              = to_si*conv[volt_per_meter][volt_per_meter];
+  conv[volt_per_centimeter][volt_per_angstrom]           = to_si*conv[volt_per_meter][volt_per_angstrom];
+  conv[volt_per_centimeter][statvolt_per_centimeter]     = to_si*conv[volt_per_meter][statvolt_per_centimeter];
+  conv[volt_per_centimeter][volt_per_centimeter]         = 1.0;
+  conv[volt_per_centimeter][volt_per_micrometer]         = to_si*conv[volt_per_meter][volt_per_micrometer];
+  conv[volt_per_centimeter][volt_per_nanometer]          = to_si*conv[volt_per_meter][volt_per_nanometer];
+
+  to_si = 1.0/conv[volt_per_meter][volt_per_micrometer];
+  conv[volt_per_micrometer][volt_per_meter]              = to_si*conv[volt_per_meter][volt_per_meter];
+  conv[volt_per_micrometer][volt_per_angstrom]           = to_si*conv[volt_per_meter][volt_per_angstrom];
+  conv[volt_per_micrometer][statvolt_per_centimeter]     = to_si*conv[volt_per_meter][statvolt_per_centimeter];
+  conv[volt_per_micrometer][volt_per_centimeter]         = to_si*conv[volt_per_meter][volt_per_centimeter];
+  conv[volt_per_micrometer][volt_per_micrometer]         = 1.0;
+  conv[volt_per_micrometer][volt_per_nanometer]          = to_si*conv[volt_per_meter][volt_per_nanometer];
+
+  to_si = 1.0/conv[volt_per_meter][volt_per_nanometer];
+  conv[volt_per_nanometer][volt_per_meter]               = to_si*conv[volt_per_meter][volt_per_meter];
+  conv[volt_per_nanometer][volt_per_angstrom]            = to_si*conv[volt_per_meter][volt_per_angstrom];
+  conv[volt_per_nanometer][statvolt_per_centimeter]      = to_si*conv[volt_per_meter][statvolt_per_centimeter];
+  conv[volt_per_nanometer][volt_per_centimeter]          = to_si*conv[volt_per_meter][volt_per_centimeter];
+  conv[volt_per_nanometer][volt_per_micrometer]          = to_si*conv[volt_per_meter][volt_per_micrometer];
+  conv[volt_per_nanometer][volt_per_nanometer]           = 1.0;
+
+  return conv[from_unit_enum][to_unit_enum];
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Demsity conversion
+double get_density_conversion_factor(units from_unit_enum, units to_unit_enum)
+{
+  map<units, map<units, double> > conv;
+  double to_si;
+
+  conv[kilogram_per_metercu][kilogram_per_metercu]           = 1.0;
+  conv[kilogram_per_metercu][gram_per_centimetercu]          = 1.0/gram_per_centimetercu_si;
+  conv[kilogram_per_metercu][amu_per_bohrcu]                 = 1.0/amu_per_bohrcu_si;
+  conv[kilogram_per_metercu][picogram_per_micrometercu]      = 1.0/picogram_per_micrometercu_si;
+  conv[kilogram_per_metercu][attogram_per_nanometercu]       = 1.0/attogram_per_nanometercu_si;
+
+  to_si = 1.0/conv[kilogram_per_metercu][gram_per_centimetercu];
+  conv[gram_per_centimetercu][kilogram_per_metercu]          = to_si*conv[kilogram_per_metercu][kilogram_per_metercu];
+  conv[gram_per_centimetercu][gram_per_centimetercu]         = 1.0;
+  conv[gram_per_centimetercu][amu_per_bohrcu]                = to_si*conv[kilogram_per_metercu][amu_per_bohrcu];
+  conv[gram_per_centimetercu][picogram_per_micrometercu]     = to_si*conv[kilogram_per_metercu][picogram_per_micrometercu];
+  conv[gram_per_centimetercu][attogram_per_nanometercu]      = to_si*conv[kilogram_per_metercu][attogram_per_nanometercu];
+
+  to_si = 1.0/conv[kilogram_per_metercu][amu_per_bohrcu];
+  conv[amu_per_bohrcu][kilogram_per_metercu]                 = to_si*conv[kilogram_per_metercu][kilogram_per_metercu];
+  conv[amu_per_bohrcu][gram_per_centimetercu]                = to_si*conv[kilogram_per_metercu][gram_per_centimetercu];
+  conv[amu_per_bohrcu][amu_per_bohrcu]                       = 1.0;
+  conv[amu_per_bohrcu][picogram_per_micrometercu]            = to_si*conv[kilogram_per_metercu][picogram_per_micrometercu];
+  conv[amu_per_bohrcu][attogram_per_nanometercu]             = to_si*conv[kilogram_per_metercu][attogram_per_nanometercu];
+
+  to_si = 1.0/conv[kilogram_per_metercu][picogram_per_micrometercu];
+  conv[picogram_per_micrometercu][kilogram_per_metercu]      = to_si*conv[kilogram_per_metercu][kilogram_per_metercu];
+  conv[picogram_per_micrometercu][gram_per_centimetercu]     = to_si*conv[kilogram_per_metercu][gram_per_centimetercu];
+  conv[picogram_per_micrometercu][amu_per_bohrcu]            = to_si*conv[kilogram_per_metercu][amu_per_bohrcu];
+  conv[picogram_per_micrometercu][picogram_per_micrometercu] = 1.0;
+  conv[picogram_per_micrometercu][attogram_per_nanometercu]  = to_si*conv[kilogram_per_metercu][attogram_per_nanometercu];
+
+  to_si = 1.0/conv[kilogram_per_metercu][attogram_per_nanometercu];
+  conv[attogram_per_nanometercu][kilogram_per_metercu]       = to_si*conv[kilogram_per_metercu][kilogram_per_metercu];
+  conv[attogram_per_nanometercu][gram_per_centimetercu]      = to_si*conv[kilogram_per_metercu][gram_per_centimetercu];
+  conv[attogram_per_nanometercu][amu_per_bohrcu]             = to_si*conv[kilogram_per_metercu][amu_per_bohrcu];
+  conv[attogram_per_nanometercu][picogram_per_micrometercu]  = to_si*conv[kilogram_per_metercu][picogram_per_micrometercu];
+  conv[attogram_per_nanometercu][attogram_per_nanometercu]   = 1.0;
+
+  return conv[from_unit_enum][to_unit_enum];
+}
+
+/* ---------------------------------------------------------------------- */
+
+//  This routine returns the unit conversion factor between the
+//  `from_system_enum` to the `to_system_enum` for the `unit_type_enum`.
+double get_unit_conversion_factor(unit_type &unit_type_enum,
+                                  sys_type from_system_enum,
+                                  sys_type to_system_enum)
+{
+  units from_unit = get_lammps_system_unit(from_system_enum, unit_type_enum);
+  units to_unit   = get_lammps_system_unit(to_system_enum, unit_type_enum);
+  switch(unit_type_enum) {
+    case mass :
+      return get_mass_conversion_factor(from_unit, to_unit);
+    case distance :
+      return get_distance_conversion_factor(from_unit, to_unit);
+    case time :
+      return get_time_conversion_factor(from_unit, to_unit);
+    case energy :
+      return get_energy_conversion_factor(from_unit, to_unit);
+    case velocity :
+      return get_velocity_conversion_factor(from_unit, to_unit);
+    case force :
+      return get_force_conversion_factor(from_unit, to_unit);
+    case torque :
+      return get_torque_conversion_factor(from_unit, to_unit);
+    case temperature :
+      return get_temperature_conversion_factor(from_unit, to_unit);
+    case pressure :
+      return get_pressure_conversion_factor(from_unit, to_unit);
+    case viscosity :
+      return get_viscosity_conversion_factor(from_unit, to_unit);
+    case charge :
+      return get_charge_conversion_factor(from_unit, to_unit);
+    case dipole :
+      return get_dipole_conversion_factor(from_unit, to_unit);
+    case efield :
+      return get_efield_conversion_factor(from_unit, to_unit);
+    case density :
+    default :    // This is here to a prevent a compiler warning
+      return get_density_conversion_factor(from_unit, to_unit);
+  }
+}
+
+} // end of anonymous name space
+
+/* ---------------------------------------------------------------------- */
+
+//  Wrapper to the routine that gets the unit conversion. Translates strings
+//  to enumerations and then call get_unit_conversion_factor()
+int lammps_unit_conversion(string const &unit_type_str,
+                           string const &from_system_str,
+                           string const &to_system_str,
+                           double &conversion_factor)
+{
+    // initialize
+    conversion_factor = 0.0;
+    initialize_dictionaries();
+
+    // convert input to enumeration
+    unit_type unit_type_enum;
+    {
+      map<string, unit_type>::const_iterator itr = unit_dic.find(unit_type_str);
+      if (itr != unit_dic.end()) unit_type_enum = itr->second;
+      else return 1;  // error
+    }
+    sys_type from_system_enum;
+    {
+      map<string, sys_type>::const_iterator
+          itr = system_dic.find(from_system_str);
+      if (itr != system_dic.end()) from_system_enum = itr->second;
+      else return 1;  // error
+    }
+    sys_type to_system_enum;
+    {
+      map<string, sys_type>::const_iterator
+          itr = system_dic.find(to_system_str);
+      if (itr != system_dic.end()) to_system_enum = itr->second;
+      else return 1;
+    }
+
+    // process unit conversions
+    conversion_factor = get_unit_conversion_factor(unit_type_enum,
+                                                   from_system_enum,
+                                                   to_system_enum);
+    return 0;
+}
+
+
diff --git a/src/KIM/kim_units.h b/src/KIM/kim_units.h
new file mode 100644
index 0000000000..97e81a6222
--- /dev/null
+++ b/src/KIM/kim_units.h
@@ -0,0 +1,59 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Ellad B. Tadmor (UMN)
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This program is free software; you can redistribute it and/or modify it
+   under the terms of the GNU General Public License as published by the Free
+   Software Foundation; either version 2 of the License, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful, but WITHOUT
+   ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+   FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
+   more details.
+
+   You should have received a copy of the GNU General Public License along with
+   this program; if not, see <https://www.gnu.org/licenses>.
+
+   Linking LAMMPS statically or dynamically with other modules is making a
+   combined work based on LAMMPS. Thus, the terms and conditions of the GNU
+   General Public License cover the whole combination.
+
+   In addition, as a special exception, the copyright holders of LAMMPS give
+   you permission to combine LAMMPS with free software programs or libraries
+   that are released under the GNU LGPL and with code included in the standard
+   release of the "kim-api" under the CDDL (or modified versions of such code,
+   with unchanged license). You may copy and distribute such a system following
+   the terms of the GNU GPL for LAMMPS and the licenses of the other code
+   concerned, provided that you include the source code of that other code
+   when and as the GNU GPL requires distribution of source code.
+
+   Note that people who make modified versions of LAMMPS are not obligated to
+   grant this special exception for their modified versions; it is their choice
+   whether to do so. The GNU General Public License gives permission to release
+   a modified version without this exception; this exception also makes it
+   possible to release a modified version which carries forward this exception.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Designed for use with the kim-api-2.0.2 (and newer) package
+------------------------------------------------------------------------- */
+
+int lammps_unit_conversion(std::string const &unit_type_str,
+                           std::string const &from_system_str,
+                           std::string const &to_system_str,
+                           double &conversion_factor);

From f190647ab47cf930a84764b23f4fd6735ac1e1f6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Jun 2019 21:23:20 -0400
Subject: [PATCH 281/760] use snprintf() instead of sprintf() to avoid buffer
 overflows when copying style names

---
 src/atom.cpp   |  8 ++++----
 src/domain.cpp |  4 ++--
 src/force.cpp  | 28 ++++++++++++++--------------
 src/input.cpp  |  4 ++--
 src/update.cpp |  8 ++++----
 5 files changed, 26 insertions(+), 26 deletions(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index a53f35d7b3..1f5d5a80c4 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -455,8 +455,8 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix)
 
   if (sflag) {
     char estyle[256];
-    if (sflag == 1) sprintf(estyle,"%s/%s",style,lmp->suffix);
-    else sprintf(estyle,"%s/%s",style,lmp->suffix2);
+    if (sflag == 1) snprintf(estyle,256,"%s/%s",style,lmp->suffix);
+    else snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
     int n = strlen(estyle) + 1;
     atom_style = new char[n];
     strcpy(atom_style,estyle);
@@ -487,7 +487,7 @@ AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag)
     if (lmp->suffix) {
       sflag = 1;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
       if (avec_map->find(estyle) != avec_map->end()) {
         AtomVecCreator avec_creator = (*avec_map)[estyle];
         return avec_creator(lmp);
@@ -497,7 +497,7 @@ AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag)
     if (lmp->suffix2) {
       sflag = 2;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix2);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
       if (avec_map->find(estyle) != avec_map->end()) {
         AtomVecCreator avec_creator = (*avec_map)[estyle];
         return avec_creator(lmp);
diff --git a/src/domain.cpp b/src/domain.cpp
index 2e7652a434..74d7560c31 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -1734,7 +1734,7 @@ void Domain::add_region(int narg, char **arg)
   if (lmp->suffix_enable) {
     if (lmp->suffix) {
       char estyle[256];
-      sprintf(estyle,"%s/%s",arg[1],lmp->suffix);
+      snprintf(estyle,256,"%s/%s",arg[1],lmp->suffix);
       if (region_map->find(estyle) != region_map->end()) {
         RegionCreator region_creator = (*region_map)[estyle];
         regions[nregion] = region_creator(lmp, narg, arg);
@@ -1746,7 +1746,7 @@ void Domain::add_region(int narg, char **arg)
 
     if (lmp->suffix2) {
       char estyle[256];
-      sprintf(estyle,"%s/%s",arg[1],lmp->suffix2);
+      snprintf(estyle,256,"%s/%s",arg[1],lmp->suffix2);
       if (region_map->find(estyle) != region_map->end()) {
         RegionCreator region_creator = (*region_map)[estyle];
         regions[nregion] = region_creator(lmp, narg, arg);
diff --git a/src/force.cpp b/src/force.cpp
index ed27df1215..2648358932 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -238,7 +238,7 @@ Pair *Force::new_pair(const char *style, int trysuffix, int &sflag)
     if (lmp->suffix) {
       sflag = 1;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
       if (pair_map->find(estyle) != pair_map->end()) {
         PairCreator pair_creator = (*pair_map)[estyle];
         return pair_creator(lmp);
@@ -247,7 +247,7 @@ Pair *Force::new_pair(const char *style, int trysuffix, int &sflag)
     if (lmp->suffix2) {
       sflag = 2;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix2);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
       if (pair_map->find(estyle) != pair_map->end()) {
         PairCreator pair_creator = (*pair_map)[estyle];
         return pair_creator(lmp);
@@ -350,7 +350,7 @@ Bond *Force::new_bond(const char *style, int trysuffix, int &sflag)
     if (lmp->suffix) {
       sflag = 1;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
       if (bond_map->find(estyle) != bond_map->end()) {
         BondCreator bond_creator = (*bond_map)[estyle];
         return bond_creator(lmp);
@@ -360,7 +360,7 @@ Bond *Force::new_bond(const char *style, int trysuffix, int &sflag)
     if (lmp->suffix2) {
       sflag = 2;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix2);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
       if (bond_map->find(estyle) != bond_map->end()) {
         BondCreator bond_creator = (*bond_map)[estyle];
         return bond_creator(lmp);
@@ -429,7 +429,7 @@ Angle *Force::new_angle(const char *style, int trysuffix, int &sflag)
     if (lmp->suffix) {
       sflag = 1;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
       if (angle_map->find(estyle) != angle_map->end()) {
         AngleCreator angle_creator = (*angle_map)[estyle];
         return angle_creator(lmp);
@@ -439,7 +439,7 @@ Angle *Force::new_angle(const char *style, int trysuffix, int &sflag)
     if (lmp->suffix2) {
       sflag = 2;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
       if (angle_map->find(estyle) != angle_map->end()) {
         AngleCreator angle_creator = (*angle_map)[estyle];
         return angle_creator(lmp);
@@ -509,7 +509,7 @@ Dihedral *Force::new_dihedral(const char *style, int trysuffix, int &sflag)
     if (lmp->suffix) {
       sflag = 1;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
       if (dihedral_map->find(estyle) != dihedral_map->end()) {
         DihedralCreator dihedral_creator = (*dihedral_map)[estyle];
         return dihedral_creator(lmp);
@@ -519,7 +519,7 @@ Dihedral *Force::new_dihedral(const char *style, int trysuffix, int &sflag)
     if (lmp->suffix2) {
       sflag = 2;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix2);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
       if (dihedral_map->find(estyle) != dihedral_map->end()) {
         DihedralCreator dihedral_creator = (*dihedral_map)[estyle];
         return dihedral_creator(lmp);
@@ -588,7 +588,7 @@ Improper *Force::new_improper(const char *style, int trysuffix, int &sflag)
     if (lmp->suffix) {
       sflag = 1;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
       if (improper_map->find(estyle) != improper_map->end()) {
         ImproperCreator improper_creator = (*improper_map)[estyle];
         return improper_creator(lmp);
@@ -598,7 +598,7 @@ Improper *Force::new_improper(const char *style, int trysuffix, int &sflag)
     if (lmp->suffix2) {
       sflag = 2;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix2);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
       if (improper_map->find(estyle) != improper_map->end()) {
         ImproperCreator improper_creator = (*improper_map)[estyle];
         return improper_creator(lmp);
@@ -671,7 +671,7 @@ KSpace *Force::new_kspace(const char *style, int trysuffix, int &sflag)
     if (lmp->suffix) {
       sflag = 1;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
       if (kspace_map->find(estyle) != kspace_map->end()) {
         KSpaceCreator kspace_creator = (*kspace_map)[estyle];
         return kspace_creator(lmp);
@@ -681,7 +681,7 @@ KSpace *Force::new_kspace(const char *style, int trysuffix, int &sflag)
     if (lmp->suffix2) {
       sflag = 1;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix2);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
       if (kspace_map->find(estyle) != kspace_map->end()) {
         KSpaceCreator kspace_creator = (*kspace_map)[estyle];
         return kspace_creator(lmp);
@@ -735,8 +735,8 @@ void Force::store_style(char *&str, const char *style, int sflag)
 {
   if (sflag) {
     char estyle[256];
-    if (sflag == 1) sprintf(estyle,"%s/%s",style,lmp->suffix);
-    else sprintf(estyle,"%s/%s",style,lmp->suffix2);
+    if (sflag == 1) snprintf(estyle,256,"%s/%s",style,lmp->suffix);
+    else snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
     int n = strlen(estyle) + 1;
     str = new char[n];
     strcpy(str,estyle);
diff --git a/src/input.cpp b/src/input.cpp
index 0111cb5738..9e0ad78d9e 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -1818,11 +1818,11 @@ void Input::pair_style()
     if (!match && lmp->suffix_enable) {
       char estyle[256];
       if (lmp->suffix) {
-        sprintf(estyle,"%s/%s",arg[0],lmp->suffix);
+        snprintf(estyle,256,"%s/%s",arg[0],lmp->suffix);
         if (strcmp(estyle,force->pair_style) == 0) match = 1;
       }
       if (lmp->suffix2) {
-        sprintf(estyle,"%s/%s",arg[0],lmp->suffix2);
+        snprintf(estyle,256,"%s/%s",arg[0],lmp->suffix2);
         if (strcmp(estyle,force->pair_style) == 0) match = 1;
       }
     }
diff --git a/src/update.cpp b/src/update.cpp
index 6f9c2c9a07..f5e706e354 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -316,8 +316,8 @@ void Update::create_integrate(int narg, char **arg, int trysuffix)
 
   if (sflag) {
     char estyle[256];
-    if (sflag == 1) sprintf(estyle,"%s/%s",arg[0],lmp->suffix);
-    else sprintf(estyle,"%s/%s",arg[0],lmp->suffix2);
+    if (sflag == 1) snprintf(estyle,256,"%s/%s",arg[0],lmp->suffix);
+    else snprintf(estyle,256,"%s/%s",arg[0],lmp->suffix2);
     int n = strlen(estyle) + 1;
     integrate_style = new char[n];
     strcpy(integrate_style,estyle);
@@ -339,7 +339,7 @@ void Update::new_integrate(char *style, int narg, char **arg,
     if (lmp->suffix) {
       sflag = 1;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
       if (integrate_map->find(estyle) != integrate_map->end()) {
         IntegrateCreator integrate_creator = (*integrate_map)[estyle];
         integrate = integrate_creator(lmp, narg, arg);
@@ -350,7 +350,7 @@ void Update::new_integrate(char *style, int narg, char **arg,
     if (lmp->suffix2) {
       sflag = 2;
       char estyle[256];
-      sprintf(estyle,"%s/%s",style,lmp->suffix2);
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
       if (integrate_map->find(estyle) != integrate_map->end()) {
         IntegrateCreator integrate_creator = (*integrate_map)[estyle];
         integrate = integrate_creator(lmp, narg, arg);

From dbfd1fd0e739aa9ff263fe5e6d88f73d44d2569d Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Fri, 21 Jun 2019 22:11:58 -0500
Subject: [PATCH 282/760] Added atom-type-num-list mapping to kim_style

---
 src/KIM/kim_style.cpp | 156 +++++++++++++++++++++++++++++++++++++++---
 src/KIM/kim_style.h   |   5 +-
 2 files changed, 149 insertions(+), 12 deletions(-)

diff --git a/src/KIM/kim_style.cpp b/src/KIM/kim_style.cpp
index 44d5c411ab..161bc31643 100644
--- a/src/KIM/kim_style.cpp
+++ b/src/KIM/kim_style.cpp
@@ -77,6 +77,10 @@ extern "C" {
 #include "KIM_SimulatorModel.hpp"
 //@@@@@
 
+#define SNUM(x)                                                \
+  static_cast<std::ostringstream const &>(std::ostringstream() \
+                                          << std::dec << x).str()
+
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -257,7 +261,7 @@ void KimStyle::determine_model_type_and_units(char * model_name,
   if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0))
   {
     std::stringstream mesg;
-    mesg << "Incompatible units for KIM Simulator Model, required units = " 
+    mesg << "Incompatible units for KIM Simulator Model, required units = "
          << *model_units;
     error->all(FLERR,mesg.str().c_str());
   }
@@ -357,18 +361,18 @@ void KimStyle::do_init(char *model_name, char *user_units, char* model_units)
 
 /* ---------------------------------------------------------------------- */
 
-void KimStyle::kim_style_log_delimiter(std::string begin_end, 
-                                       std::string model_setup)
+void KimStyle::kim_style_log_delimiter(std::string const begin_end,
+                                       std::string const model_setup) const
 {
     if (comm->me == 0) {
       std::string mesg;
-      if ((begin_end == "begin") && (model_setup == "model")) mesg = 
+      if ((begin_end == "begin") && (model_setup == "model")) mesg =
         "#=== BEGIN kim-style MODEL ==================================\n";
-      else if ((begin_end == "begin") && (model_setup == "setup")) mesg = 
+      else if ((begin_end == "begin") && (model_setup == "setup")) mesg =
         "#=== BEGIN kim-style SETUP ==================================\n";
-      else if ((begin_end == "end") && (model_setup == "model")) mesg = 
+      else if ((begin_end == "end") && (model_setup == "model")) mesg =
         "#=== END kim-style MODEL ====================================\n\n";
-      else if ((begin_end == "end") && (model_setup == "setup")) mesg = 
+      else if ((begin_end == "end") && (model_setup == "setup")) mesg =
         "#=== END kim-style SETUP ====================================\n\n";
 
       if (screen) fputs(mesg.c_str(),screen);
@@ -403,12 +407,19 @@ void KimStyle::do_setup(int narg, char **arg)
 
   if (simulatorModel) {
 
+    std::string delimiter("");
     std::string atom_type_sym_list;
+    std::string atom_type_num_list;
 
     for (int i = 0; i < narg; i++)
-      atom_type_sym_list += std::string(" ") + arg[i];
+    {
+      atom_type_sym_list += delimiter + arg[i];
+      atom_type_num_list += delimiter + SNUM(species_to_atomic_no(arg[i]));
+      delimiter = " ";
+    }
 
     simulatorModel->AddTemplateMap("atom-type-sym-list",atom_type_sym_list);
+    simulatorModel->AddTemplateMap("atom-type-num-list",atom_type_num_list);
     simulatorModel->CloseTemplateMap();
 
     int len = strlen(atom_type_sym_list.c_str())+1;
@@ -533,10 +544,10 @@ void KimStyle::do_variables(char *user_units, char *model_units)
                          (char *)"dipole",
                          (char *)"efield",
                          (char *)"density"};
-  
+
   if (comm->me == 0) {
     std::stringstream mesg;
-    mesg << "# Conversion factors from " << from << " to " << to 
+    mesg << "# Conversion factors from " << from << " to " << to
          << ":" << std::endl;
     if (screen) fputs(mesg.str().c_str(),screen);
     if (logfile) fputs(mesg.str().c_str(),logfile);
@@ -575,3 +586,128 @@ void KimStyle::do_variables(char *user_units, char *model_units)
     if (logfile) fputs("#\n",logfile);
   }
 }
+
+/* ---------------------------------------------------------------------- */
+
+int KimStyle::species_to_atomic_no(std::string const species) const
+{
+  if (species == "H") return 1;
+  else if (species == "He") return 2;
+  else if (species == "Li") return 3;
+  else if (species == "Be") return 4;
+  else if (species == "B") return 5;
+  else if (species == "C") return 6;
+  else if (species == "N") return 7;
+  else if (species == "O") return 8;
+  else if (species == "F") return 9;
+  else if (species == "Ne") return 10;
+  else if (species == "Na") return 11;
+  else if (species == "Mg") return 12;
+  else if (species == "Al") return 13;
+  else if (species == "Si") return 14;
+  else if (species == "P") return 15;
+  else if (species == "S") return 16;
+  else if (species == "Cl") return 17;
+  else if (species == "Ar") return 18;
+  else if (species == "K") return 19;
+  else if (species == "Ca") return 20;
+  else if (species == "Sc") return 21;
+  else if (species == "Ti") return 22;
+  else if (species == "V") return 23;
+  else if (species == "Cr") return 24;
+  else if (species == "Mn") return 25;
+  else if (species == "Fe") return 26;
+  else if (species == "Co") return 27;
+  else if (species == "Ni") return 28;
+  else if (species == "Cu") return 29;
+  else if (species == "Zn") return 30;
+  else if (species == "Ga") return 31;
+  else if (species == "Ge") return 32;
+  else if (species == "As") return 33;
+  else if (species == "Se") return 34;
+  else if (species == "Br") return 35;
+  else if (species == "Kr") return 36;
+  else if (species == "Rb") return 37;
+  else if (species == "Sr") return 38;
+  else if (species == "Y") return 39;
+  else if (species == "Zr") return 40;
+  else if (species == "Nb") return 41;
+  else if (species == "Mo") return 42;
+  else if (species == "Tc") return 43;
+  else if (species == "Ru") return 44;
+  else if (species == "Rh") return 45;
+  else if (species == "Pd") return 46;
+  else if (species == "Ag") return 47;
+  else if (species == "Cd") return 48;
+  else if (species == "In") return 49;
+  else if (species == "Sn") return 50;
+  else if (species == "Sb") return 51;
+  else if (species == "Te") return 52;
+  else if (species == "I") return 53;
+  else if (species == "Xe") return 54;
+  else if (species == "Cs") return 55;
+  else if (species == "Ba") return 56;
+  else if (species == "La") return 57;
+  else if (species == "Ce") return 58;
+  else if (species == "Pr") return 59;
+  else if (species == "Nd") return 60;
+  else if (species == "Pm") return 61;
+  else if (species == "Sm") return 62;
+  else if (species == "Eu") return 63;
+  else if (species == "Gd") return 64;
+  else if (species == "Tb") return 65;
+  else if (species == "Dy") return 66;
+  else if (species == "Ho") return 67;
+  else if (species == "Er") return 68;
+  else if (species == "Tm") return 69;
+  else if (species == "Yb") return 70;
+  else if (species == "Lu") return 71;
+  else if (species == "Hf") return 72;
+  else if (species == "Ta") return 73;
+  else if (species == "W") return 74;
+  else if (species == "Re") return 75;
+  else if (species == "Os") return 76;
+  else if (species == "Ir") return 77;
+  else if (species == "Pt") return 78;
+  else if (species == "Au") return 79;
+  else if (species == "Hg") return 80;
+  else if (species == "Tl") return 81;
+  else if (species == "Pb") return 82;
+  else if (species == "Bi") return 83;
+  else if (species == "Po") return 84;
+  else if (species == "At") return 85;
+  else if (species == "Rn") return 86;
+  else if (species == "Fr") return 87;
+  else if (species == "Ra") return 88;
+  else if (species == "Ac") return 89;
+  else if (species == "Th") return 90;
+  else if (species == "Pa") return 91;
+  else if (species == "U") return 92;
+  else if (species == "Np") return 93;
+  else if (species == "Pu") return 94;
+  else if (species == "Am") return 95;
+  else if (species == "Cm") return 96;
+  else if (species == "Bk") return 97;
+  else if (species == "Cf") return 98;
+  else if (species == "Es") return 99;
+  else if (species == "Fm") return 100;
+  else if (species == "Md") return 101;
+  else if (species == "No") return 102;
+  else if (species == "Lr") return 103;
+  else if (species == "Rf") return 104;
+  else if (species == "Db") return 105;
+  else if (species == "Sg") return 106;
+  else if (species == "Bh") return 107;
+  else if (species == "Hs") return 108;
+  else if (species == "Mt") return 109;
+  else if (species == "Ds") return 110;
+  else if (species == "Rg") return 111;
+  else if (species == "Cn") return 112;
+  else if (species == "Nh") return 113;
+  else if (species == "Fl") return 114;
+  else if (species == "Mc") return 115;
+  else if (species == "Lv") return 116;
+  else if (species == "Ts") return 117;
+  else if (species == "Og") return 118;
+  else return -1;
+}
diff --git a/src/KIM/kim_style.h b/src/KIM/kim_style.h
index b18f6627ea..626f2395bc 100644
--- a/src/KIM/kim_style.h
+++ b/src/KIM/kim_style.h
@@ -80,8 +80,9 @@ class KimStyle : protected Pointers {
   void do_init(char *, char *, char *);
   void do_setup(int, char **);
   void do_variables(char*, char*);
-  void kim_style_log_delimiter(std::string begin_end, 
-                               std::string model_setup);
+  int species_to_atomic_no(std::string const species) const;
+  void kim_style_log_delimiter(std::string const begin_end,
+                               std::string const model_setup) const;
 };
 
 }

From 58f9380c45bb92d35565d884b7ee31c6fb2a22b8 Mon Sep 17 00:00:00 2001
From: "Vishnu V. Krishnan" <vishnugb@gmail.com>
Date: Sat, 22 Jun 2019 19:46:21 +0530
Subject: [PATCH 283/760] Archlinux install documentation Link to #1495

---
 doc/src/Install_linux.txt | 31 ++++++++++++++++++++++++++++++-
 1 file changed, 30 insertions(+), 1 deletion(-)

diff --git a/doc/src/Install_linux.txt b/doc/src/Install_linux.txt
index ec063e7a95..9aebd30c05 100644
--- a/doc/src/Install_linux.txt
+++ b/doc/src/Install_linux.txt
@@ -15,7 +15,8 @@ Binaries are available for different versions of Linux:
 "Pre-built Fedora Linux executables"_#fedora
 "Pre-built EPEL Linux executables (RHEL, CentOS)"_#epel
 "Pre-built OpenSuse Linux executables"_#opensuse
-"Gentoo Linux executable"_#gentoo :all(b)
+"Gentoo Linux executable"_#gentoo
+"Arch Linux build-script"_#arch :all(b)
 
 :line
 
@@ -168,3 +169,31 @@ for details.
 
 Thanks to Nicolas Bock and Christoph Junghans (LANL) for setting up
 this Gentoo capability.
+
+:line
+
+Archlinux build-script :h4,link(arch)
+
+LAMMPS is available via Arch's unofficial Arch User repository (AUR).
+
+There are three scripts available, named lammps, lammps-beta and lammps-git.
+They respectively package the stable, patch and git releases.
+
+To install, you will need to have the git package installed. You may use
+any of the above names in-place of lammps.
+
+$ git clone https://aur.archlinux.org/lammps.git :pre
+$ cd lammps :pre
+$ makepkg -s :pre
+# makepkg -i :pre
+
+To update, you may repeat the above, or change into the cloned directory,
+and execute the following, after which, if there are any changes, you may
+use makepkg as above.
+
+$ git pull :pre
+
+Alternatively, you may use an AUR helper to install these packages.
+
+Note that the AUR provides build-scripts that download the source and
+the build the package on your machine.

From f81c9c5322aa0d8e067f240639528b0292f83bb8 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@umn.edu>
Date: Sat, 22 Jun 2019 10:21:05 -0500
Subject: [PATCH 284/760] Changed _u_* output to log to variable commands

---
 src/KIM/kim_style.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/KIM/kim_style.cpp b/src/KIM/kim_style.cpp
index 161bc31643..a583908fc7 100644
--- a/src/KIM/kim_style.cpp
+++ b/src/KIM/kim_style.cpp
@@ -576,7 +576,8 @@ void KimStyle::do_variables(char *user_units, char *model_units)
     variable->internal_set(v_unit,conversion_factor);
     if (comm->me == 0) {
       std::stringstream mesg;
-      mesg << "# " << var_str << " = " << conversion_factor << std::endl;
+      mesg << "variable " << var_str << " internal " << conversion_factor
+           << std::endl;
       if (screen) fputs(mesg.str().c_str(),screen);
       if (logfile) fputs(mesg.str().c_str(),logfile);
     }

From 4a22e3bf70d03dd292319bdab315f2731da41eab Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sat, 22 Jun 2019 15:21:57 -0500
Subject: [PATCH 285/760] Implement kim_init, kim_interactions & various
 updates

---
 src/KIM/README                          |  27 +-
 src/KIM/{kim_style.cpp => kim_init.cpp} | 423 +++++-------------------
 src/KIM/{kim_style.h => kim_init.h}     |  35 +-
 src/KIM/kim_interactions.cpp            | 367 ++++++++++++++++++++
 src/KIM/kim_interactions.h              | 116 +++++++
 5 files changed, 591 insertions(+), 377 deletions(-)
 rename src/KIM/{kim_style.cpp => kim_init.cpp} (52%)
 rename src/KIM/{kim_style.h => kim_init.h} (82%)
 create mode 100644 src/KIM/kim_interactions.cpp
 create mode 100644 src/KIM/kim_interactions.h

diff --git a/src/KIM/README b/src/KIM/README
index 4f52d69a67..e61f47426f 100644
--- a/src/KIM/README
+++ b/src/KIM/README
@@ -1,29 +1,30 @@
-This package provides a pair_style kim command which is a wrapper on
-the Knowledge Base for Interatomic Models (KIM) repository of
-interatomic potentials, so that they can be used by LAMMPS scripts.
+This package provides the kim_init, kim_query, kim_interactions, and
+the pair_style kim command which are wrappers on the Knowledgebase of
+Interatomic Models (KIM) repository of interatomic potentials, so that
+they can be used by LAMMPS scripts.
 
 Information about the KIM project can be found at https://openkim.org.
-The KIM project is lead by Ellad Tadmor and Ryan Elliott (U Minn) and
-James Sethna (Cornell U).  Ryan Elliott is the main developer for the
-KIM API and he also maintains the code that implements the pair_style
-kim command.
+The KIM project is lead by Ellad B. Tadmor and Ryan S. Elliott (UMN).
+Ryan Elliott is the main developer for the KIM API and he also
+maintains the code that implements these commands.
 
-Using this package requires the KIM library and its models
+Using this package requires the KIM-API library and its models
 (interatomic potentials) to be downloaded and installed on your
 system.  The library can be downloaded and built in lib/kim or
 elsewhere on your system, which must be done before bulding LAMMPS
 with this package.  Details of the download, build, and install
-process for KIM are given in the lib/kim/README file, and scripts
-are provided to help automate the process.  Also see the LAMMPS
-manual for general information on building LAMMPS with external
+process for the KIM-API are given in the lib/kim/README file, and
+scripts are provided to help automate the process.  Also see the
+LAMMPS manual for general information on building LAMMPS with external
 libraries.  The settings in the Makefile.lammps file in lib/kim must
 be correct for LAMMPS to build correctly with this package installed.
 However, the default settings should be correct in most cases and the
 Makefile.lammps file usually will not need to be changed.
 
 Once you have successfully built LAMMPS with this package and the KIM
-library you can test it using an input file from the examples dir:
+library you can test it using an input files in the examples dir:
 
 ./lmp_serial -in lammps/examples/kim/in.kim.lj
 
-This pair_style was written by Ryan S. Elliott (U Minn).
+These commands were written by Ryan S. Elliott (UMN), Ellad B. Tadmor
+(UMN) and Axel Kohlmeyer (Temple U).
diff --git a/src/KIM/kim_style.cpp b/src/KIM/kim_init.cpp
similarity index 52%
rename from src/KIM/kim_style.cpp
rename to src/KIM/kim_init.cpp
index a583908fc7..695db0aa0d 100644
--- a/src/KIM/kim_style.cpp
+++ b/src/KIM/kim_init.cpp
@@ -14,6 +14,7 @@
 /* ----------------------------------------------------------------------
    Contributing authors: Axel Kohlmeyer (Temple U),
                          Ryan S. Elliott (UMN)
+                         Ellad B. Tadmor (UMN)
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
@@ -57,7 +58,8 @@
 #include <cstring>
 #include <string>
 #include <sstream>
-#include "kim_style.h"
+#include <iomanip>
+#include "kim_init.h"
 #include "error.h"
 #include "atom.h"
 #include "comm.h"
@@ -85,33 +87,26 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-void KimStyle::command(int narg, char **arg)
+void KimInit::command(int narg, char **arg)
 {
-  if ((narg < 2) || (narg > 4)) error->all(FLERR,"Illegal kim_style command");
+  if ((narg < 2) || (narg > 3)) error->all(FLERR,"Illegal kim_init command");
 
-  if (strcmp(arg[0],"model") == 0) {
-    if (domain->box_exist)
-      error->all(FLERR,"Must use 'kim_style model' command before "
-                 "simulation box is defined");
-    int len1 = strlen(arg[1])+1;
-    int len2 = strlen(arg[2])+1;
-    char *model_name = new char[len1]; strcpy(model_name,arg[1]);
-    char *user_units = new char[len2]; strcpy(user_units,arg[2]);
-    if (narg == 4) {
-      if (strcmp(arg[3],"unit_conversion_mode")==0) unit_conversion_mode = true;
-      else { error->all(FLERR,"Illegal kim_style command"); }
-    } else unit_conversion_mode = false;
+  if (domain->box_exist)
+    error->all(FLERR,"Must use 'kim_init' command before "
+                     "simulation box is defined");
+  int len0 = strlen(arg[0])+1;
+  int len1 = strlen(arg[1])+1;
+  char *model_name = new char[len0]; strcpy(model_name,arg[0]);
+  char *user_units = new char[len1]; strcpy(user_units,arg[1]);
+  if (narg == 3) {
+    if (strcmp(arg[2],"unit_conversion_mode")==0) unit_conversion_mode = true;
+    else { error->all(FLERR,"Illegal kim_init command"); }
+  } else unit_conversion_mode = false;
 
-    char *model_units;
-    determine_model_type_and_units(model_name, user_units, &model_units);
+  char *model_units;
+  determine_model_type_and_units(model_name, user_units, &model_units);
 
-    do_init(model_name, user_units, model_units);
-  } else if (strcmp(arg[0],"setup") == 0) {
-    if (!domain->box_exist)
-      error->all(FLERR,"Must use 'kim_style setup' command after "
-                 "simulation box is defined");
-    do_setup(narg-1,++arg);
-  } else error->all(FLERR,"Illegal kim_style command");
+  do_init(model_name, user_units, model_units);
 }
 
 
@@ -163,9 +158,9 @@ void get_kim_unit_names(
   }
 }
 }  // namespace
-void KimStyle::determine_model_type_and_units(char * model_name,
-                                              char * user_units,
-                                              char ** model_units)
+void KimInit::determine_model_type_and_units(char * model_name,
+                                             char * user_units,
+                                             char ** model_units)
 {
   KIM_LengthUnit lengthUnit;
   KIM_EnergyUnit energyUnit;
@@ -270,7 +265,7 @@ void KimStyle::determine_model_type_and_units(char * model_name,
 
 /* ---------------------------------------------------------------------- */
 
-void KimStyle::do_init(char *model_name, char *user_units, char* model_units)
+void KimInit::do_init(char *model_name, char *user_units, char* model_units)
 {
   // create storage proxy fix. delete existing fix, if needed.
 
@@ -288,32 +283,42 @@ void KimStyle::do_init(char *model_name, char *user_units, char* model_units)
   fix_store->setptr("user_units", (void *) user_units);
   fix_store->setptr("model_units", (void *) model_units);
 
+  // Begin output to log file
+  kim_init_log_delimiter("begin");
+
   int kimerror;
   // @@@@@ switch to c-bindings when they are available
   KIM::SimulatorModel * simulatorModel;
-  kimerror = KIM::SimulatorModel::Create(model_name,&simulatorModel);
+  if (model_type == SM)
+  {
+    kimerror = KIM::SimulatorModel::Create(model_name,&simulatorModel);
 
-  const std::string *sim_name, *sim_version;
-  simulatorModel->GetSimulatorNameAndVersion(&sim_name, &sim_version);
+    const std::string *sim_name, *sim_version;
+    simulatorModel->GetSimulatorNameAndVersion(&sim_name, &sim_version);
 
-  if (*sim_name != "LAMMPS")
-    error->all(FLERR,"Incompatible KIM Simulator Model");
+    if (*sim_name != "LAMMPS")
+      error->all(FLERR,"Incompatible KIM Simulator Model");
 
-  // Begin output to log file
-  kim_style_log_delimiter("begin","model");
-  if (comm->me == 0) {
-    std::string mesg("# Using KIM Simulator Model : ");
-    mesg += model_name;
-    mesg += "\n";
-    mesg += "# For Simulator             : ";
-    mesg += *sim_name + " " + *sim_version + "\n";
-    mesg += "# Running on                : LAMMPS ";
-    mesg += universe->version;
-    mesg += "\n";
-    mesg += "#\n";
+    if (comm->me == 0) {
+      std::string mesg("# Using KIM Simulator Model : ");
+      mesg += model_name;
+      mesg += "\n";
+      mesg += "# For Simulator             : ";
+      mesg += *sim_name + " " + *sim_version + "\n";
+      mesg += "# Running on                : LAMMPS ";
+      mesg += universe->version;
+      mesg += "\n";
+      mesg += "#\n";
 
-    if (screen) fputs(mesg.c_str(),screen);
-    if (logfile) fputs(mesg.c_str(),logfile);
+      if (screen) fputs(mesg.c_str(),screen);
+      if (logfile) fputs(mesg.c_str(),logfile);
+    }
+
+    fix_store->setptr("simulator_model", (void *) simulatorModel);
+
+    // need to call this to have access to (some) simulator model init data.
+
+    simulatorModel->CloseTemplateMap();
   }
 
   // Define unit conversion factor variables and print to log
@@ -325,192 +330,55 @@ void KimStyle::do_init(char *model_name, char *user_units, char* model_units)
   cmd += model_units;
   input->one(cmd.c_str());
 
-  // not a Kim Simulator Model; nothing else to do here.
-
-  if (kimerror) return;
-
-  fix_store->setptr("simulator_model", (void *) simulatorModel);
-
-  // need to call this to have access to (some) simulator model init data.
-
-  simulatorModel->CloseTemplateMap();
-
-  int sim_fields, sim_lines;
-  const std::string *sim_field, *sim_value;
-  simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
-
-  // init model
-
-  for (int i=0; i < sim_fields; ++i) {
-    simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
-    if (*sim_field == "model-init") {
-      for (int j=0; j < sim_lines; ++j) {
-        simulatorModel->GetSimulatorFieldLine(i,j,&sim_value);
-        input->one(sim_value->c_str());
-      }
-      break;
-    }
-  }
-
-  // End output to log file
-  kim_style_log_delimiter("end","model");
-
-  // reset template map.
-  simulatorModel->OpenAndInitializeTemplateMap();
-}
-
-/* ---------------------------------------------------------------------- */
-
-void KimStyle::kim_style_log_delimiter(std::string const begin_end,
-                                       std::string const model_setup) const
-{
-    if (comm->me == 0) {
-      std::string mesg;
-      if ((begin_end == "begin") && (model_setup == "model")) mesg =
-        "#=== BEGIN kim-style MODEL ==================================\n";
-      else if ((begin_end == "begin") && (model_setup == "setup")) mesg =
-        "#=== BEGIN kim-style SETUP ==================================\n";
-      else if ((begin_end == "end") && (model_setup == "model")) mesg =
-        "#=== END kim-style MODEL ====================================\n\n";
-      else if ((begin_end == "end") && (model_setup == "setup")) mesg =
-        "#=== END kim-style SETUP ====================================\n\n";
-
-      if (screen) fputs(mesg.c_str(),screen);
-      if (logfile) fputs(mesg.c_str(),logfile);
-    }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void KimStyle::do_setup(int narg, char **arg)
-{
-  if (narg != atom->ntypes)
-    error->all(FLERR,"Illegal kim_style command");
-
-  char *model = NULL;
-  KIM::SimulatorModel *simulatorModel(NULL);
-
-  // check if we had a kim_style init command by finding fix STORE/KIM
-  // retrieve model name and pointer to simulator model class instance.
-  // validate model name if not given as NULL.
-  // if kim_style init wasn't run try to initialize simulator model now.
-
-  int ifix = modify->find_fix("KIM_MODEL_STORE");
-  if (ifix >= 0) {
-    FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
-    model = (char *)fix_store->getptr("model_name");
-    simulatorModel = (KIM::SimulatorModel *)fix_store->getptr("simulator_model");
-  } else error->all(FLERR,"Must use 'kim_style model' before 'kim_style setup'");
-
-  // Begin output to log file
-  kim_style_log_delimiter("begin","setup");
-
-  if (simulatorModel) {
-
-    std::string delimiter("");
-    std::string atom_type_sym_list;
-    std::string atom_type_num_list;
-
-    for (int i = 0; i < narg; i++)
-    {
-      atom_type_sym_list += delimiter + arg[i];
-      atom_type_num_list += delimiter + SNUM(species_to_atomic_no(arg[i]));
-      delimiter = " ";
-    }
-
-    simulatorModel->AddTemplateMap("atom-type-sym-list",atom_type_sym_list);
-    simulatorModel->AddTemplateMap("atom-type-num-list",atom_type_num_list);
-    simulatorModel->CloseTemplateMap();
-
-    int len = strlen(atom_type_sym_list.c_str())+1;
-    char *strbuf = new char[len];
-    char *strword;
-
-    // validate species selection
-
-    int sim_num_species;
-    bool species_is_supported;
-    const std::string *sim_species;
-    simulatorModel->GetNumberOfSupportedSpecies(&sim_num_species);
-    strcpy(strbuf,atom_type_sym_list.c_str());
-    strword = strtok(strbuf," \t");
-    while (strword) {
-      species_is_supported = false;
-      if (strcmp(strword,"NULL") == 0) continue;
-      for (int i=0; i < sim_num_species; ++i) {
-        simulatorModel->GetSupportedSpecies(i, &sim_species);
-        if (strcmp(sim_species->c_str(),strword) == 0)
-          species_is_supported = true;
-      }
-      if (!species_is_supported) {
-        std::string msg("Species '");
-        msg += strword;
-        msg += "' is not supported by this KIM Simulator Model";
-        error->all(FLERR,msg.c_str());
-      }
-      strword = strtok(NULL," \t");
-    }
-    delete[] strbuf;
-
-    // check if units are unchanged, and if kim_style init was required
-
+  if (model_type == SM)
+  {
     int sim_fields, sim_lines;
     const std::string *sim_field, *sim_value;
     simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
+
+    // init model
+
     for (int i=0; i < sim_fields; ++i) {
       simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
-
-      if (*sim_field == "units") {
-        simulatorModel->GetSimulatorFieldLine(i,0,&sim_value);
-        if (*sim_value != update->unit_style)
-          error->all(FLERR,"Incompatible units for KIM Simulator Model");
-      }
-    }
-
-    int sim_model_idx=-1;
-    for (int i=0; i < sim_fields; ++i) {
-      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
-      if (*sim_field == "model-defn") {
-        sim_model_idx = i;
+      if (*sim_field == "model-init") {
         for (int j=0; j < sim_lines; ++j) {
-          simulatorModel->GetSimulatorFieldLine(sim_model_idx,j,&sim_value);
+          simulatorModel->GetSimulatorFieldLine(i,j,&sim_value);
           input->one(sim_value->c_str());
         }
+        break;
       }
     }
 
-    if (sim_model_idx < 0)
-      error->all(FLERR,"KIM Simulator Model has no Model definition");
-
+    // reset template map.
     simulatorModel->OpenAndInitializeTemplateMap();
-
-  } else {
-
-    // not a simulator model. issue pair_style and pair_coeff commands.
-    // NOTE: all references to arg must appear before calls to input->one()
-    // as that will reset the argument vector.
-
-    std::string cmd1("pair_style kim ");
-    cmd1 += model;
-
-    std::string cmd2("pair_coeff * * ");
-    for (int i=0; i < narg; ++i) {
-      cmd2 += arg[i];
-      cmd2 += " ";
-    }
-
-    input->one(cmd1.c_str());
-    input->one(cmd2.c_str());
   }
 
   // End output to log file
-  kim_style_log_delimiter("end","setup");
+  kim_init_log_delimiter("end");
 
 }
 
 /* ---------------------------------------------------------------------- */
 
-void KimStyle::do_variables(char *user_units, char *model_units)
+void KimInit::kim_init_log_delimiter(std::string const begin_end) const
+{
+  if (comm->me == 0) {
+    std::string mesg;
+    if (begin_end == "begin")
+      mesg =
+          "#=== BEGIN kim-init ==========================================\n";
+    else if (begin_end == "end")
+      mesg =
+          "#=== END kim-init ============================================\n\n";
+
+    if (screen) fputs(mesg.c_str(),screen);
+    if (logfile) fputs(mesg.c_str(),logfile);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void KimInit::do_variables(char *user_units, char *model_units)
 {
   char *from = user_units, *to = model_units;
   Variable *variable = input->variable;
@@ -576,7 +444,9 @@ void KimStyle::do_variables(char *user_units, char *model_units)
     variable->internal_set(v_unit,conversion_factor);
     if (comm->me == 0) {
       std::stringstream mesg;
-      mesg << "variable " << var_str << " internal " << conversion_factor
+      mesg << "variable " << std::setw(15) << std::left << var_str
+           << " internal "
+           << std::setprecision(12) << std::scientific << conversion_factor
            << std::endl;
       if (screen) fputs(mesg.str().c_str(),screen);
       if (logfile) fputs(mesg.str().c_str(),logfile);
@@ -587,128 +457,3 @@ void KimStyle::do_variables(char *user_units, char *model_units)
     if (logfile) fputs("#\n",logfile);
   }
 }
-
-/* ---------------------------------------------------------------------- */
-
-int KimStyle::species_to_atomic_no(std::string const species) const
-{
-  if (species == "H") return 1;
-  else if (species == "He") return 2;
-  else if (species == "Li") return 3;
-  else if (species == "Be") return 4;
-  else if (species == "B") return 5;
-  else if (species == "C") return 6;
-  else if (species == "N") return 7;
-  else if (species == "O") return 8;
-  else if (species == "F") return 9;
-  else if (species == "Ne") return 10;
-  else if (species == "Na") return 11;
-  else if (species == "Mg") return 12;
-  else if (species == "Al") return 13;
-  else if (species == "Si") return 14;
-  else if (species == "P") return 15;
-  else if (species == "S") return 16;
-  else if (species == "Cl") return 17;
-  else if (species == "Ar") return 18;
-  else if (species == "K") return 19;
-  else if (species == "Ca") return 20;
-  else if (species == "Sc") return 21;
-  else if (species == "Ti") return 22;
-  else if (species == "V") return 23;
-  else if (species == "Cr") return 24;
-  else if (species == "Mn") return 25;
-  else if (species == "Fe") return 26;
-  else if (species == "Co") return 27;
-  else if (species == "Ni") return 28;
-  else if (species == "Cu") return 29;
-  else if (species == "Zn") return 30;
-  else if (species == "Ga") return 31;
-  else if (species == "Ge") return 32;
-  else if (species == "As") return 33;
-  else if (species == "Se") return 34;
-  else if (species == "Br") return 35;
-  else if (species == "Kr") return 36;
-  else if (species == "Rb") return 37;
-  else if (species == "Sr") return 38;
-  else if (species == "Y") return 39;
-  else if (species == "Zr") return 40;
-  else if (species == "Nb") return 41;
-  else if (species == "Mo") return 42;
-  else if (species == "Tc") return 43;
-  else if (species == "Ru") return 44;
-  else if (species == "Rh") return 45;
-  else if (species == "Pd") return 46;
-  else if (species == "Ag") return 47;
-  else if (species == "Cd") return 48;
-  else if (species == "In") return 49;
-  else if (species == "Sn") return 50;
-  else if (species == "Sb") return 51;
-  else if (species == "Te") return 52;
-  else if (species == "I") return 53;
-  else if (species == "Xe") return 54;
-  else if (species == "Cs") return 55;
-  else if (species == "Ba") return 56;
-  else if (species == "La") return 57;
-  else if (species == "Ce") return 58;
-  else if (species == "Pr") return 59;
-  else if (species == "Nd") return 60;
-  else if (species == "Pm") return 61;
-  else if (species == "Sm") return 62;
-  else if (species == "Eu") return 63;
-  else if (species == "Gd") return 64;
-  else if (species == "Tb") return 65;
-  else if (species == "Dy") return 66;
-  else if (species == "Ho") return 67;
-  else if (species == "Er") return 68;
-  else if (species == "Tm") return 69;
-  else if (species == "Yb") return 70;
-  else if (species == "Lu") return 71;
-  else if (species == "Hf") return 72;
-  else if (species == "Ta") return 73;
-  else if (species == "W") return 74;
-  else if (species == "Re") return 75;
-  else if (species == "Os") return 76;
-  else if (species == "Ir") return 77;
-  else if (species == "Pt") return 78;
-  else if (species == "Au") return 79;
-  else if (species == "Hg") return 80;
-  else if (species == "Tl") return 81;
-  else if (species == "Pb") return 82;
-  else if (species == "Bi") return 83;
-  else if (species == "Po") return 84;
-  else if (species == "At") return 85;
-  else if (species == "Rn") return 86;
-  else if (species == "Fr") return 87;
-  else if (species == "Ra") return 88;
-  else if (species == "Ac") return 89;
-  else if (species == "Th") return 90;
-  else if (species == "Pa") return 91;
-  else if (species == "U") return 92;
-  else if (species == "Np") return 93;
-  else if (species == "Pu") return 94;
-  else if (species == "Am") return 95;
-  else if (species == "Cm") return 96;
-  else if (species == "Bk") return 97;
-  else if (species == "Cf") return 98;
-  else if (species == "Es") return 99;
-  else if (species == "Fm") return 100;
-  else if (species == "Md") return 101;
-  else if (species == "No") return 102;
-  else if (species == "Lr") return 103;
-  else if (species == "Rf") return 104;
-  else if (species == "Db") return 105;
-  else if (species == "Sg") return 106;
-  else if (species == "Bh") return 107;
-  else if (species == "Hs") return 108;
-  else if (species == "Mt") return 109;
-  else if (species == "Ds") return 110;
-  else if (species == "Rg") return 111;
-  else if (species == "Cn") return 112;
-  else if (species == "Nh") return 113;
-  else if (species == "Fl") return 114;
-  else if (species == "Mc") return 115;
-  else if (species == "Lv") return 116;
-  else if (species == "Ts") return 117;
-  else if (species == "Og") return 118;
-  else return -1;
-}
diff --git a/src/KIM/kim_style.h b/src/KIM/kim_init.h
similarity index 82%
rename from src/KIM/kim_style.h
rename to src/KIM/kim_init.h
index 626f2395bc..c22e2be720 100644
--- a/src/KIM/kim_style.h
+++ b/src/KIM/kim_init.h
@@ -14,6 +14,7 @@
 /* ----------------------------------------------------------------------
    Contributing authors: Axel Kohlmeyer (Temple U),
                          Ryan S. Elliott (UMN)
+                         Ellad B. Tadmor (UMN)
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
@@ -56,20 +57,20 @@
 
 #ifdef COMMAND_CLASS
 
-CommandStyle(kim_style,KimStyle)
+CommandStyle(kim_init,KimInit)
 
 #else
 
-#ifndef LMP_KIM_STYLE_H
-#define LMP_KIM_STYLE_H
+#ifndef LMP_KIM_INIT_H
+#define LMP_KIM_INIT_H
 
 #include "pointers.h"
 
 namespace LAMMPS_NS {
 
-class KimStyle : protected Pointers {
+class KimInit : protected Pointers {
  public:
-  KimStyle(class LAMMPS *lmp) : Pointers(lmp) {};
+  KimInit(class LAMMPS *lmp) : Pointers(lmp) {};
   void command(int, char **);
  private:
   enum model_type_enum {MO, SM};
@@ -78,11 +79,8 @@ class KimStyle : protected Pointers {
 
   void determine_model_type_and_units(char *, char *, char **);
   void do_init(char *, char *, char *);
-  void do_setup(int, char **);
   void do_variables(char*, char*);
-  int species_to_atomic_no(std::string const species) const;
-  void kim_style_log_delimiter(std::string const begin_end,
-                               std::string const model_setup) const;
+  void kim_init_log_delimiter(std::string const begin_end) const;
 };
 
 }
@@ -92,19 +90,11 @@ class KimStyle : protected Pointers {
 
 /* ERROR/WARNING messages:
 
-E: Illegal kim_style command
+E: Illegal kim_init command
 
-Incorrect number or kind of arguments to kim_style.
+Incorrect number or kind of arguments to kim_init.
 
-E: Must use 'kim_style model' command before simulation box is defined
-
-Self-explanatory.
-
-E: Must use 'kim_style setup' command after simulation box is defined
-
-Self-explanatory.
-
-E: Must use 'kim_style model' command before 'kim_style setup'
+E: Must use 'kim_init' command before simulation box is defined
 
 Self-explanatory.
 
@@ -125,11 +115,6 @@ E: Incompatible KIM Simulator Model
 The requested KIM Simulator Model was defined for a different MD code
 and thus is not compatible with LAMMPS.
 
-E: Species XXX is not supported by this KIM Simulator Model
-
-The kim_style define command was referencing a species that is not
-present in the requested KIM Simulator Model.
-
 E: Incompatible units for KIM Simulator Model
 
 The selected unit style is not compatible with the requested KIM
diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp
new file mode 100644
index 0000000000..491d406ae6
--- /dev/null
+++ b/src/KIM/kim_interactions.cpp
@@ -0,0 +1,367 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Axel Kohlmeyer (Temple U),
+                         Ryan S. Elliott (UMN)
+                         Ellad B. Tadmor (UMN)
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This program is free software; you can redistribute it and/or modify it
+   under the terms of the GNU General Public License as published by the Free
+   Software Foundation; either version 2 of the License, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful, but WITHOUT
+   ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+   FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
+   more details.
+
+   You should have received a copy of the GNU General Public License along with
+   this program; if not, see <https://www.gnu.org/licenses>.
+
+   Linking LAMMPS statically or dynamically with other modules is making a
+   combined work based on LAMMPS. Thus, the terms and conditions of the GNU
+   General Public License cover the whole combination.
+
+   In addition, as a special exception, the copyright holders of LAMMPS give
+   you permission to combine LAMMPS with free software programs or libraries
+   that are released under the GNU LGPL and with code included in the standard
+   release of the "kim-api" under the CDDL (or modified versions of such code,
+   with unchanged license). You may copy and distribute such a system following
+   the terms of the GNU GPL for LAMMPS and the licenses of the other code
+   concerned, provided that you include the source code of that other code
+   when and as the GNU GPL requires distribution of source code.
+
+   Note that people who make modified versions of LAMMPS are not obligated to
+   grant this special exception for their modified versions; it is their choice
+   whether to do so. The GNU General Public License gives permission to release
+   a modified version without this exception; this exception also makes it
+   possible to release a modified version which carries forward this exception.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Designed for use with the kim-api-2.1.0 (and newer) package
+------------------------------------------------------------------------- */
+
+#include <cstring>
+#include <string>
+#include <sstream>
+#include "kim_interactions.h"
+#include "error.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "modify.h"
+#include "update.h"
+#include "universe.h"
+#include "input.h"
+#include "variable.h"
+#include "fix_store_kim.h"
+
+extern "C" {
+#include "KIM_SimulatorHeaders.h"
+}
+//@@@@@ Need to switch to c-bindings when they are available.
+#include "KIM_SimulatorModel.hpp"
+//@@@@@
+
+#define SNUM(x)                                                \
+  static_cast<std::ostringstream const &>(std::ostringstream() \
+                                          << std::dec << x).str()
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+void KimInteractions::command(int narg, char **arg)
+{
+  if (narg < 1) error->all(FLERR,"Illegal kim_interactions command");
+
+  if (!domain->box_exist)
+    error->all(FLERR,"Must use 'kim_interactions' command after "
+                     "simulation box is defined");
+  do_setup(narg,arg);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void KimInteractions::kim_interactions_log_delimiter(
+    std::string const begin_end) const
+{
+  if (comm->me == 0) {
+    std::string mesg;
+    if (begin_end == "begin")
+      mesg =
+          "#=== BEGIN kim_interactions ==================================\n";
+    else if (begin_end == "end")
+      mesg =
+          "#=== END kim_interactions ====================================\n\n";
+
+    if (screen) fputs(mesg.c_str(),screen);
+    if (logfile) fputs(mesg.c_str(),logfile);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void KimInteractions::do_setup(int narg, char **arg)
+{
+  if (narg != atom->ntypes)
+    error->all(FLERR,"Illegal kim_interactions command");
+
+  char *model_name = NULL;
+  KIM::SimulatorModel *simulatorModel(NULL);
+
+  // check if we had a kim_init command by finding fix STORE/KIM
+  // retrieve model name and pointer to simulator model class instance.
+  // validate model name if not given as NULL.
+
+  int ifix = modify->find_fix("KIM_MODEL_STORE");
+  if (ifix >= 0) {
+    FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
+    model_name = (char *)fix_store->getptr("model_name");
+    simulatorModel = (KIM::SimulatorModel *)fix_store->getptr("simulator_model");
+  } else error->all(FLERR,"Must use 'kim_init' before 'kim_interactions'");
+
+  // Begin output to log file
+  kim_interactions_log_delimiter("begin");
+
+  if (simulatorModel) {
+
+    std::string delimiter("");
+    std::string atom_type_sym_list;
+    std::string atom_type_num_list;
+
+    for (int i = 0; i < narg; i++)
+    {
+      atom_type_sym_list += delimiter + arg[i];
+      atom_type_num_list += delimiter + SNUM(species_to_atomic_no(arg[i]));
+      delimiter = " ";
+    }
+
+    simulatorModel->AddTemplateMap("atom-type-sym-list",atom_type_sym_list);
+    simulatorModel->AddTemplateMap("atom-type-num-list",atom_type_num_list);
+    simulatorModel->CloseTemplateMap();
+
+    int len = strlen(atom_type_sym_list.c_str())+1;
+    char *strbuf = new char[len];
+    char *strword;
+
+    // validate species selection
+
+    int sim_num_species;
+    bool species_is_supported;
+    const std::string *sim_species;
+    simulatorModel->GetNumberOfSupportedSpecies(&sim_num_species);
+    strcpy(strbuf,atom_type_sym_list.c_str());
+    strword = strtok(strbuf," \t");
+    while (strword) {
+      species_is_supported = false;
+      if (strcmp(strword,"NULL") == 0) continue;
+      for (int i=0; i < sim_num_species; ++i) {
+        simulatorModel->GetSupportedSpecies(i, &sim_species);
+        if (strcmp(sim_species->c_str(),strword) == 0)
+          species_is_supported = true;
+      }
+      if (!species_is_supported) {
+        std::string msg("Species '");
+        msg += strword;
+        msg += "' is not supported by this KIM Simulator Model";
+        error->all(FLERR,msg.c_str());
+      }
+      strword = strtok(NULL," \t");
+    }
+    delete[] strbuf;
+
+    // check if units are unchanged
+
+    int sim_fields, sim_lines;
+    const std::string *sim_field, *sim_value;
+    simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
+    for (int i=0; i < sim_fields; ++i) {
+      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
+
+      if (*sim_field == "units") {
+        simulatorModel->GetSimulatorFieldLine(i,0,&sim_value);
+        if (*sim_value != update->unit_style)
+          error->all(FLERR,"Incompatible units for KIM Simulator Model");
+      }
+    }
+
+    int sim_model_idx=-1;
+    for (int i=0; i < sim_fields; ++i) {
+      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
+      if (*sim_field == "model-defn") {
+        sim_model_idx = i;
+        for (int j=0; j < sim_lines; ++j) {
+          simulatorModel->GetSimulatorFieldLine(sim_model_idx,j,&sim_value);
+          input->one(sim_value->c_str());
+        }
+      }
+    }
+
+    if (sim_model_idx < 0)
+      error->all(FLERR,"KIM Simulator Model has no Model definition");
+
+    simulatorModel->OpenAndInitializeTemplateMap();
+
+  } else {
+
+    // not a simulator model. issue pair_style and pair_coeff commands.
+    // NOTE: all references to arg must appear before calls to input->one()
+    // as that will reset the argument vector.
+
+    std::string cmd1("pair_style kim ");
+    cmd1 += model_name;
+
+    std::string cmd2("pair_coeff * * ");
+    for (int i=0; i < narg; ++i) {
+      cmd2 += arg[i];
+      cmd2 += " ";
+    }
+
+    input->one(cmd1.c_str());
+    input->one(cmd2.c_str());
+  }
+
+  // End output to log file
+  kim_interactions_log_delimiter("end");
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+int KimInteractions::species_to_atomic_no(std::string const species) const
+{
+  if (species == "H") return 1;
+  else if (species == "He") return 2;
+  else if (species == "Li") return 3;
+  else if (species == "Be") return 4;
+  else if (species == "B") return 5;
+  else if (species == "C") return 6;
+  else if (species == "N") return 7;
+  else if (species == "O") return 8;
+  else if (species == "F") return 9;
+  else if (species == "Ne") return 10;
+  else if (species == "Na") return 11;
+  else if (species == "Mg") return 12;
+  else if (species == "Al") return 13;
+  else if (species == "Si") return 14;
+  else if (species == "P") return 15;
+  else if (species == "S") return 16;
+  else if (species == "Cl") return 17;
+  else if (species == "Ar") return 18;
+  else if (species == "K") return 19;
+  else if (species == "Ca") return 20;
+  else if (species == "Sc") return 21;
+  else if (species == "Ti") return 22;
+  else if (species == "V") return 23;
+  else if (species == "Cr") return 24;
+  else if (species == "Mn") return 25;
+  else if (species == "Fe") return 26;
+  else if (species == "Co") return 27;
+  else if (species == "Ni") return 28;
+  else if (species == "Cu") return 29;
+  else if (species == "Zn") return 30;
+  else if (species == "Ga") return 31;
+  else if (species == "Ge") return 32;
+  else if (species == "As") return 33;
+  else if (species == "Se") return 34;
+  else if (species == "Br") return 35;
+  else if (species == "Kr") return 36;
+  else if (species == "Rb") return 37;
+  else if (species == "Sr") return 38;
+  else if (species == "Y") return 39;
+  else if (species == "Zr") return 40;
+  else if (species == "Nb") return 41;
+  else if (species == "Mo") return 42;
+  else if (species == "Tc") return 43;
+  else if (species == "Ru") return 44;
+  else if (species == "Rh") return 45;
+  else if (species == "Pd") return 46;
+  else if (species == "Ag") return 47;
+  else if (species == "Cd") return 48;
+  else if (species == "In") return 49;
+  else if (species == "Sn") return 50;
+  else if (species == "Sb") return 51;
+  else if (species == "Te") return 52;
+  else if (species == "I") return 53;
+  else if (species == "Xe") return 54;
+  else if (species == "Cs") return 55;
+  else if (species == "Ba") return 56;
+  else if (species == "La") return 57;
+  else if (species == "Ce") return 58;
+  else if (species == "Pr") return 59;
+  else if (species == "Nd") return 60;
+  else if (species == "Pm") return 61;
+  else if (species == "Sm") return 62;
+  else if (species == "Eu") return 63;
+  else if (species == "Gd") return 64;
+  else if (species == "Tb") return 65;
+  else if (species == "Dy") return 66;
+  else if (species == "Ho") return 67;
+  else if (species == "Er") return 68;
+  else if (species == "Tm") return 69;
+  else if (species == "Yb") return 70;
+  else if (species == "Lu") return 71;
+  else if (species == "Hf") return 72;
+  else if (species == "Ta") return 73;
+  else if (species == "W") return 74;
+  else if (species == "Re") return 75;
+  else if (species == "Os") return 76;
+  else if (species == "Ir") return 77;
+  else if (species == "Pt") return 78;
+  else if (species == "Au") return 79;
+  else if (species == "Hg") return 80;
+  else if (species == "Tl") return 81;
+  else if (species == "Pb") return 82;
+  else if (species == "Bi") return 83;
+  else if (species == "Po") return 84;
+  else if (species == "At") return 85;
+  else if (species == "Rn") return 86;
+  else if (species == "Fr") return 87;
+  else if (species == "Ra") return 88;
+  else if (species == "Ac") return 89;
+  else if (species == "Th") return 90;
+  else if (species == "Pa") return 91;
+  else if (species == "U") return 92;
+  else if (species == "Np") return 93;
+  else if (species == "Pu") return 94;
+  else if (species == "Am") return 95;
+  else if (species == "Cm") return 96;
+  else if (species == "Bk") return 97;
+  else if (species == "Cf") return 98;
+  else if (species == "Es") return 99;
+  else if (species == "Fm") return 100;
+  else if (species == "Md") return 101;
+  else if (species == "No") return 102;
+  else if (species == "Lr") return 103;
+  else if (species == "Rf") return 104;
+  else if (species == "Db") return 105;
+  else if (species == "Sg") return 106;
+  else if (species == "Bh") return 107;
+  else if (species == "Hs") return 108;
+  else if (species == "Mt") return 109;
+  else if (species == "Ds") return 110;
+  else if (species == "Rg") return 111;
+  else if (species == "Cn") return 112;
+  else if (species == "Nh") return 113;
+  else if (species == "Fl") return 114;
+  else if (species == "Mc") return 115;
+  else if (species == "Lv") return 116;
+  else if (species == "Ts") return 117;
+  else if (species == "Og") return 118;
+  else return -1;
+}
diff --git a/src/KIM/kim_interactions.h b/src/KIM/kim_interactions.h
new file mode 100644
index 0000000000..6da1880f84
--- /dev/null
+++ b/src/KIM/kim_interactions.h
@@ -0,0 +1,116 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Axel Kohlmeyer (Temple U),
+                         Ryan S. Elliott (UMN)
+                         Ellad B. Tadmor (UMN)
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This program is free software; you can redistribute it and/or modify it
+   under the terms of the GNU General Public License as published by the Free
+   Software Foundation; either version 2 of the License, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful, but WITHOUT
+   ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+   FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
+   more details.
+
+   You should have received a copy of the GNU General Public License along with
+   this program; if not, see <https://www.gnu.org/licenses>.
+
+   Linking LAMMPS statically or dynamically with other modules is making a
+   combined work based on LAMMPS. Thus, the terms and conditions of the GNU
+   General Public License cover the whole combination.
+
+   In addition, as a special exception, the copyright holders of LAMMPS give
+   you permission to combine LAMMPS with free software programs or libraries
+   that are released under the GNU LGPL and with code included in the standard
+   release of the "kim-api" under the CDDL (or modified versions of such code,
+   with unchanged license). You may copy and distribute such a system following
+   the terms of the GNU GPL for LAMMPS and the licenses of the other code
+   concerned, provided that you include the source code of that other code
+   when and as the GNU GPL requires distribution of source code.
+
+   Note that people who make modified versions of LAMMPS are not obligated to
+   grant this special exception for their modified versions; it is their choice
+   whether to do so. The GNU General Public License gives permission to release
+   a modified version without this exception; this exception also makes it
+   possible to release a modified version which carries forward this exception.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Designed for use with the kim-api-2.1.0 (and newer) package
+------------------------------------------------------------------------- */
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(kim_interactions,KimInteractions)
+
+#else
+
+#ifndef LMP_KIM_INTERACTIONS_H
+#define LMP_KIM_INTERACTIONS_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class KimInteractions : protected Pointers {
+ public:
+  KimInteractions(class LAMMPS *lmp) : Pointers(lmp) {};
+  void command(int, char **);
+ private:
+  void do_setup(int, char **);
+  int species_to_atomic_no(std::string const species) const;
+  void kim_interactions_log_delimiter(std::string const begin_end) const;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal kim_interactions command
+
+Incorrect number or kind of arguments to kim_interactions.
+
+E: Must use 'kim_interactions' command after simulation box is defined
+
+Self-explanatory.
+
+E: Must use 'kim_init' command before 'kim_interactions'
+
+Self-explanatory.
+
+E: Species XXX is not supported by this KIM Simulator Model
+
+The kim_interactions command was referencing a species that is not
+present in the requested KIM Simulator Model.
+
+E: Incompatible units for KIM Simulator Model
+
+The selected unit style is not compatible with the requested KIM
+Simulator Model.
+
+E: KIM Simulator Model has no Model definition
+
+There is no model definition (key: model-defn) in the KIM Simulator
+Model.  Please contact the OpenKIM database maintainers to verify
+and potentially correct this.
+
+*/

From 17fa2f787b58cb4c17bc6aa04b1015a9b2778a93 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@umn.edu>
Date: Sat, 22 Jun 2019 15:25:21 -0500
Subject: [PATCH 286/760] Added kim_command documentation structure

---
 doc/src/Commands_all.txt  |   5 +-
 doc/src/commands_list.txt |   3 +-
 doc/src/kim_commands.txt  | 108 ++++++++++++++++++++++++++++++++++++++
 3 files changed, 112 insertions(+), 4 deletions(-)
 create mode 100644 doc/src/kim_commands.txt

diff --git a/doc/src/Commands_all.txt b/doc/src/Commands_all.txt
index d76ffac14c..a201fd3f2d 100644
--- a/doc/src/Commands_all.txt
+++ b/doc/src/Commands_all.txt
@@ -68,8 +68,9 @@ An alphabetic list of all general LAMMPS commands.
 "improper_style"_improper_style.html,
 "include"_include.html,
 "jump"_jump.html,
-"kim_query"_kim_query.html,
-"kim_style"_kim_style.html,
+"kim_init"_kim_commands.html,
+"kim_interactions"_kim_commands.html,
+"kim_query"_kim_commands.html,
 "kspace_modify"_kspace_modify.html,
 "kspace_style"_kspace_style.html,
 "label"_label.html,
diff --git a/doc/src/commands_list.txt b/doc/src/commands_list.txt
index 39d2f7c7d0..a5c9b568ed 100644
--- a/doc/src/commands_list.txt
+++ b/doc/src/commands_list.txt
@@ -53,8 +53,7 @@ Commands :h1
    include
    info
    jump
-   kim_query
-   kim_style
+   kim_commands
    kspace_modify
    kspace_style
    label
diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
new file mode 100644
index 0000000000..4c53746317
--- /dev/null
+++ b/doc/src/kim_commands.txt
@@ -0,0 +1,108 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+kim_commands :h3
+
+[Syntax:]
+
+kim_init model user_units :pre
+kim_interactions typeargs :pre
+
+mode = {init model} or {define typeargs} or no mode chosen
+model = name of the KIM model (KIM potential or KIM simulator model)
+typeargs = atom type to species mapping (one entry per atom type)
+args = {unit_variables unit_style} or {unit_from unit_style} (optional):ul
+
+[Examples:]
+
+kim_style init ex_sim_model_Si_mod_tersoff unit_variables metal
+kim_style define Si Si
+kim_style unit_variables real
+kim_style init LennardJones_Ar unit_variables metal
+kim_style unit_variables real unit_from metal
+kim_style define Ar :pre
+
+[Description:]
+
+The kim_style command is a high-level wrapper around the
+"Knowledge Base for Interatomic Models (OpenKIM)"_https://openkim.org
+repository of interatomic potentials, so that they can be used by
+LAMMPS scripts.  It does not implement any computations directly, but
+rather will generate LAMMPS input commands based on the information
+retrieved from the OpenKIM repository.  It is able to realize so-called
+"KIM Simulator Models", which are OpenKIM repository entries of models
+using native features of the simulation engine in use, i.e. LAMMPS
+in this case, but it also supports realizing conventional KIM models
+implicitly via generating a "pair_style kim"_pair_kim.html command
+followed by a suitable "pair_coeff"_pair_coeff.html command.
+
+The kim_style command has two modes, {init} and {define}, indicated by
+the first argument to the kim_style command.  An {init} mode command
+must be issued [before] the simulation box is created, while the {define}
+mode version may only be used [after] the simulation box exists.  Both
+are required.  The {init} mode version sets the model name and may issue
+additional commands changing LAMMPS default settings that are required
+for using a selected simulator model.  If needed, those settings can be
+overridden. The second argument to the {kim_style init} command is the
+KIM model ID.
+
+In both modes, the keywords {unit_variables} and {unit_from} may be
+added.  They control the values of a set of
+"internal style variables"_variable.html that can be used to convert
+between different unit styles in LAMMPS. The argument to
+each keyword is a LAMMPS unit style or NULL, which means to look up
+the unit style from what was set with the "units"_units.html command.
+Please note, that KIM simulator models will set their preferred unit style.
+By default all conversion variables are set to 1.0.  Converting to or
+from the "lj" unit style is not supported.  The following variables are defined:
+
+_u_length
+_u_mass
+_u_time :ul
+
+
+The {kim_style define} command will issue commands that will realize
+the selected model (through generating pair_style and pair_coeff commands,
+but also other commands, as required).  It has to be issued [after] the
+the simulation box is defined. The {kim_style define} command allows a
+varying number of additional arguments.  Those are used to map the atom
+types in LAMMPS to the available species in the KIM model.  This is
+equivalent to the arguments following "pair_coeff * *" in a
+"kim"_pair_kim.html pair style. Thus the commands:
+
+kim_style init LennardJones_Ar
+kim_style define Ar :pre
+
+will generate the LAMMPS input commands:
+
+pair_style kim LennardJones_Ar
+pair_coeff * * Ar :pre
+
+For simulator models, the generated input commands may be more complex
+and require that LAMMPS is built with the required packages included.
+The commands generated by the kim_style command, can be copied to the
+screen or log file, through the "echo"_echo.html command.
+The kim_style command will also validate, that a selected simulator
+model was generated for the LAMMPS MD code and not some other software.
+In addition, the version strings for LAMMPS version used for defining
+the simulator model and the LAMMPS version being currently run are
+printed, so that it can be tracked down, if there are any incompatible
+changes to input script or command syntax between the two LAMMPS versions.
+
+[Restrictions:]
+
+This command is part of the KIM package.  It is only enabled if
+LAMMPS was built with that package.  Furthermore, its correct
+functioning depends on compiling LAMMPS with all required packages
+installed that are required by the commands embedded in any KIM
+simulator models used.
+See the "Build package"_Build_package.html doc page for more info.
+
+[Related commands:]
+
+"pair_style kim"_pair_kim.html, "kim_query"_kim_query.html

From 33be7f259be9446edf9f75e17309d8bfe7f05e84 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@umn.edu>
Date: Sat, 22 Jun 2019 21:49:29 -0500
Subject: [PATCH 287/760] Working on kim_commands documentation

---
 doc/src/kim_commands.txt | 232 +++++++++++++++++++++++++++++++++++++--
 1 file changed, 221 insertions(+), 11 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 4c53746317..06ad841240 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -10,25 +10,235 @@ kim_commands :h3
 
 [Syntax:]
 
-kim_init model user_units :pre
-kim_interactions typeargs :pre
+kim_init model user_units unitarg
+kim_interactions typeargs
+kim_query variable query_function web_query_flags :pre
 
-mode = {init model} or {define typeargs} or no mode chosen
-model = name of the KIM model (KIM potential or KIM simulator model)
+model = designation of the KIM interatomic model (the KIM ID for models archived in OpenKIM)
+user_units = the LAMMPS "units"_units.html style assumed in the user input script
+unitarg = {unit_conversion_mode} (optional)
 typeargs = atom type to species mapping (one entry per atom type)
-args = {unit_variables unit_style} or {unit_from unit_style} (optional):ul
+variable = name of a (string style) variable where the result of the query is stored
+query_function = name of the OpenKIM web API query function to be used
+web_query_flags = a series of keyword=value pairs that represent the web query; supported keywords depend on query function :ul
+
 
 [Examples:]
 
-kim_style init ex_sim_model_Si_mod_tersoff unit_variables metal
-kim_style define Si Si
-kim_style unit_variables real
-kim_style init LennardJones_Ar unit_variables metal
-kim_style unit_variables real unit_from metal
-kim_style define Ar :pre
+kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
+kim_interactions Si
+kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
+kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode
+kim_interactions C H O
+kim_query NEED EXAMPLES :pre
 
 [Description:]
 
+The "Open Knowledgebase for Interatomic Models (OpenKIM)"_https://openkim.org
+archives interatomic models (IMs) (potentials and force fields) in a format
+that can be directly used with LAMMPS using the commands documented on this
+page.
+
+Benefits of Using OpenKIM IMs :h4
+
+Employing OpenKIM IMs provides LAMMPS users with multiple benefits:
+
+Reliability :h5
+
+All content archived in OpenKIM is subject to quality control by the "KIM Editor"_https://openkim.org/governance/.
+IMs in OpenKIM are archived with full provenance control. Each is associated with a maintainer responsible for the integrity of the content. All changes are tracked and recorded.
+IMs in OpenKIM are exhaustively tested using "KIM Tests"_https://openkim.org/getting-started/kim-tests/ that compute a host of material properties, and "KIM Verification Checks"_https://openkim.org/about-verification-checks/ that provide the user with information on various aspects of the IM behavior and coding correctness. This information is displayed on the IM's page on "OpenKIM"_https://openkim.org. :ul
+
+Reproducibility :h5
+
+Each IM in OpenKIM is issued a unique identifier ("KIM ID"_https://openkim.org/about-kim-ids/), which includes a version number (last three digits).  Any changes that can result in different numerical values lead to a version increment in the KIM ID. This makes it possible to reproduce simulations since the specific version of a specific IM used can be retrieved using its KIM ID.
+OpenKIM is a member organization of "DataCite"_https://datacite.org/ and issues digitial object identifiers (DOIs) to all IMs archived in OpenKIM. This makes it possible to cite the IM code used in a simulation in a publications to give credit to the developers and further facilitate reproducibility. :ul
+
+Convenience :h5
+
+IMs in OpenKIM are distributed in binary form along with LAMMPS and can be used in a LAMMPS input script simply by providing their KIM ID in the {kim_init} command documented on this page. (For more on using KIM with LAMMPS, see the KIM section of the "Packages details"_Packages_details.html doc page.)
+The {kim_query} web query tool provides the ability to use the predictions of IMs for supported material properties (computed via "KIM Tests"https://openkim.org/getting-started/kim-tests/) as part of a LAMMPS input script setup and analysis.
+Support is provided for unit conversion between the "units"_units.html system used in the LAMMPS input script and the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the liklihood of errors due to incompatible units.  :ul
+
+Types of KIM IMs :h4
+
+There are two types of IMs archived in OpenKIM:
+
+The first type is called a {KIM Model}. A KIM Model is an independent computer implemention of an IM written in one of the languages supported by KIM (C, C++, Fortran, Python), which conforms to the KIM Application Programming Interface ("KIM API"_https://openkim.org/kim-api/). A KIM Model will work seamlessly with any simulation code that support the KIM API (including LAMMPS; see "complete list of supported code"_https://openkim.org/projects-using-kim/).
+The second type is called a {KIM Simulator Model} (SM). In this case, the IM is implemented natively within the simulation code ({simulator}), i.e. LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS. :ol
+
+With these two IM tpes, OpenKIM can archive and test almost all IMs that
+can be used by LAMMPS. (It is easy to contribute new IMs to OpenKIM, see
+the "upload instructions"_https://openkim.org/getting-started/adding-content/.)
+
+OpenKIM IMs are uniquely identified by a
+"KIM ID"_https://openkim.org/about-kim-ids/. The extended KIM ID consists of
+a human-readable prefix identifying the type of IM, authors, publication year,
+and supported species, separated by two underscores from the KIM ID itself,
+which begins with an IM code
+({MO} for a KIM Model, and {SM} for a KIM Simulator Model)
+followed by a unique 12-digit code and a 3-digit version identifier.
+By convension SM prefixes begin with {SM} to readily identify them.
+
+SW_StillingerWeber_1985_Si__MO_405512056662_005
+Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 :pre
+
+NOTE: It is also possible to locally install IMs not archived in OpenKIM,
+in which case their designation does not have to conform to the KIM ID format.
+
+Using OpenKIM IMs with LAMMPS :h4
+
+Two commands are employed when using OpenKIM IMs, one to select the
+IM and perform necessary initializations ({kim_init}), and the second
+to set up the IM for use by executing any necessary LAMMPS commands
+({kim_interactions}).
+
+OpenKIM IM Initialization :h5
+
+The kim_init command must be located at the top of the input script
+before any other commands. Input scripts containing a kim_init command
+shoud {not} include a "units"_units.html command or an
+"atom_style"_atom_style.html command. These are set by the kim_init
+command based on its arguments.
+
+The required arguments of kim_init are the {model} designation of the
+IM to be used in the simulation (for an IM archived in OpenKIM this is
+its "extended KIM ID"_https://openkim.org/about-kim-ids/), and
+the {user_units}, which are the LAMMPS "units"_units.html system used
+in the input script.  (Any numerical values in the input script and values
+read in from files are expected to be in the {user_units} system.)
+
+Based on the selected model kim_init may modify "atom_style"_atom_style.html.
+Some SMs have requirements for this variable. If this is the case, then
+atom_style will be set to the required style. Otherwise, the value is left
+unchanged (which in the absence of an atom_style command in the input script
+is the default LAMMPS value).
+
+Regarding units, the kim_init command behaves in different ways depending
+on whether or not "unit conversion mode" is activated as indicated by the
+optional {unitarg} argument.
+If unit conversion mode is {not} active, then {user_units} must
+either match the required units of the IM or the IM must be able
+to adjust its units to match. (The latter is only possible with some KIM Models;
+SMs can never adjust their units.) If a match is possible, the LAMMPS
+"units"_units.html command is called to set the units to
+{user_units}. If the match fails, the simulation is terminated with
+an error.
+
+If unit conversion mode {is} active, then the LAMMPS "units"_units.html
+command is called to set the units to the IM's required or preferred units.
+Conversion factors between the IM's units and the {user_units} are
+defined for all "physical quantities"_units.html (mass, distance, etc.).
+These factors are stored as internal "variables"_variable.html with
+standard names:
+
+_u_mass
+_u_distance
+_u_time
+_u_energy
+_u_velocity
+_u_force
+_u_torque
+_u_temperature
+_u_pressure
+_u_viscosity
+_u_charge
+_u_dipole
+_u_efield
+_u_density :pre
+
+If desired, the input script can be designed to work with these conversion
+factors so that the script will work without change with any OpenKIM IM.
+(This approach is used in the
+"OpenKIM Testing Framework"_https://openkim.org/getting-started/kim-tests/.)
+For example, the following simple script constructs an fcc lattice with
+a lattice parameter defined in meters, computes the total energy,
+and prints the cohesive energy in Joules regardless of the units of the IM.
+
+kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 si unit_conversion_mode
+boundary         p p p
+lattice          fcc 4.032e-10*$\{_u_distance\}
+region           simbox block 0 1 0 1 0 1 units lattice
+create_box       1 simbox
+create_atoms     1 box
+mass             1 4.480134e-26*$\{_u_mass\}
+kim_interactions Al
+run              0
+variable         Ec_in_J equal (pe/count(all))/$\{_u_energy\}
+print            "Cohesive Energy = $\{Ec_in_J\} J" :pre
+
+Note the multiplication by $\{_u_distance\} and $\{_u_mass\} to convert
+from SI units (specified in the kim_init command) to whatever units the
+IM uses (metal in this case), and the division by $\{_u_energy\}
+to convert from the IM's energy units to SI units (Joule). This script
+will work correctly for any IM for Al (KIM Model or SM) selected by the
+kim_init command.
+
+Care must be taken to apply unit conversion to dimensional variables read in
+from a file. For example if a configuration of atoms is read in from a
+dump file using the "read_dump"_read_dump.html command, the following can
+be done to convert the box and all atomic positions to the correct units:
+
+change_box all x scale $\{_u_distance\} y scale $\{_u_distance\} z scale $\{_u_distance\} remap  :pre
+
+NOTE: Unit conversion will only work if the conversion factors are placed in
+all appropriate places in the input script. It is up to the user to do this
+correctly.
+
+OpenKIM IM Execution :h5
+
+The second and final step in using an OpenKIM IM is to execute the
+kim_interaction command. This command must be preceded by a kim_init
+command and must follow the "create_box"_create_box.html command,
+which defines the number of atom types {N}.
+The kim_interaction command has one argument {typeargs}, which contains
+a list of {N} chemical species that are mapped to the atom types.
+
+For example, imagine the OpenKIM IM supports Si and C species.
+If the LAMMPS simulation has 4 atom types and you want the first three to be Si,
+and the fourth to be C, you would use the following kim_interaction command:
+
+kim_interaction Si Si Si C :pre
+
+The kim_interaction command performs all the necessary steps to set up
+the OpenKIM IM set in the kim_init command. The specific actions depend
+on whether the IM is a KIM Model or a KIM SM.  For a KIM Model,
+a "pair_style kim"_pair_kim.html command will be executed followed by
+the appropriate pair_coeff command.
+
+For a KIM SM, the set of commands defined in the SM speficiation file
+will be executed. For example, consider the ReaxFF SM due to
+Strachan et al. (2003) executed by the following commands:
+
+kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
+...
+...  box specification lines skipped
+...
+kim_interactions C H N O  :pre
+
+The kim_interactions command executes the following commands defined for this
+SM:
+
+pair_style reax/c lmp_control safezone 2.0 mincap 100
+pair_coeff * * ffield.reax.rdx C H N O
+fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq  :pre
+
+Note that the files lmp_control, ffield.reax.rdx and param.qeq are specific
+to Strachan et al. (2003) ReaxFF parameterization and are archived as part
+of the SM package in OpenKIM. Note also that parameters like cutoff radii
+and charge tolerances that have an effect on IM predictions are also
+included in the SM definition ensuring reproducibility.
+
+NOTE: Clearly when using using kim_init and kim_interactions to select
+and set up an OpenKIM IM, other LAMMPS commands
+for the same functions (such as pair_style, pair_coeff, bond_style,
+bond_coeff, fixes related to charge equilibration, etc.) should not
+appear in the input script.
+
+Using OpenKIM Web Queries in LAMMPS :h4
+
+@@@@@@@@@
+
 The kim_style command is a high-level wrapper around the
 "Knowledge Base for Interatomic Models (OpenKIM)"_https://openkim.org
 repository of interatomic potentials, so that they can be used by

From c11caf45095d96aeb2a1477ce78d6e0c03ea7505 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sun, 23 Jun 2019 10:34:43 -0500
Subject: [PATCH 288/760] update kim examples to temp. current state of code

---
 examples/kim/data.VOH                     | 118 ----------------------
 examples/kim/in.kim.VOH.simulator_model   |  23 -----
 examples/kim/in.kim.ex_si.simulator_model |  69 -------------
 examples/kim/in.kim.lj.simulator_model    |  10 +-
 4 files changed, 2 insertions(+), 218 deletions(-)
 delete mode 100644 examples/kim/data.VOH
 delete mode 100644 examples/kim/in.kim.VOH.simulator_model
 delete mode 100644 examples/kim/in.kim.ex_si.simulator_model

diff --git a/examples/kim/data.VOH b/examples/kim/data.VOH
deleted file mode 100644
index c093705adc..0000000000
--- a/examples/kim/data.VOH
+++ /dev/null
@@ -1,118 +0,0 @@
-# VOH example
-
-100 atoms
-4 atom types
-
-0 25.000 xlo xhi
-0 25.000 ylo yhi
-0 25.000 zlo zhi
-
-Masses
-
-1 1.0080
-2 12.0107
-3 15.9994
-4 50.9415
-
-Atoms
-
-   1 2 0.0 12.35333  12.56112  11.08925
-   2 4 0.0 12.32916  12.62071  13.13099
-   3 3 0.0 14.09425  12.56218  13.76130
-   4 3 0.0 11.42814  11.10330  13.76732
-   5 3 0.0 11.63260  13.89286  13.64097
-   6 1 0.0 10.61647  11.29221  14.30535
-   7 1 0.0 14.38026  13.34626  14.29055
-   8 1 0.0 11.32479  12.58820  10.70253
-   9 1 0.0 12.90918  13.42567  10.69612
-  10 1 0.0 12.84043  11.63643  10.74688
-  11 2 0.0  0.93670  23.74637  24.45218
-  12 4 0.0  2.18151  24.36876   0.94725
-  13 3 0.0  3.93452  24.44779   0.28384
-  14 3 0.0  2.13668  23.10529   2.33362
-  15 3 0.0  1.76108   0.74666   1.48323
-  16 1 0.0  1.82070  23.45305   3.20745
-  17 1 0.0  4.35555   0.34186   0.31083
-  18 1 0.0 24.90472  23.68735  24.82586
-  19 1 0.0  0.97611  24.45631  23.61244
-  20 1 0.0  1.24583  22.75250  24.09589
-  21 2 0.0  2.25730  12.18969  18.74792
-  22 4 0.0  0.67140  13.31162  19.37385
-  23 3 0.0  0.71106  13.43250  21.24545
-  24 3 0.0 24.08603  12.44025  18.87949
-  25 3 0.0  0.70486  14.71920  18.75808
-  26 1 0.0 23.49516  12.95430  18.26686
-  27 1 0.0  0.79723  14.34808  21.60818
-  28 1 0.0  2.24383  12.10285  17.65239
-  29 1 0.0  3.19860  12.66607  19.06030
-  30 1 0.0  2.20214  11.18299  19.18774
-  31 2 0.0  9.32237   8.16220  23.74501
-  32 4 0.0  9.41775   7.26178  21.91463
-  33 3 0.0  8.54752   8.34565  20.65588
-  34 3 0.0  8.50942   5.62151  22.00137
-  35 3 0.0 10.87539   7.02683  21.48455
-  36 1 0.0  9.06507   4.82324  21.80615
-  37 1 0.0  9.11458   8.67119  19.91477
-  38 1 0.0  9.82196   7.53487  24.49616
-  39 1 0.0  9.81855   9.14254  23.70532
-  40 1 0.0  8.27176   8.30387  24.03831
-  41 2 0.0  9.10113  13.98748  23.44281
-  42 4 0.0  8.84954  12.89163  21.73780
-  43 3 0.0 10.01387  13.54293  20.42005
-  44 3 0.0  7.08992  13.11522  21.12954
-  45 3 0.0  9.12937  11.39982  21.99065
-  46 1 0.0  6.55309  12.28287  21.08224
-  47 1 0.0 10.67858  12.89258  20.08249
-  48 1 0.0  8.42108  13.62252  24.22498
-  49 1 0.0 10.13926  13.89766  23.79639
-  50 1 0.0  8.88118  15.04646  23.24289
-  51 2 0.0 17.73225   3.40708   8.28945
-  52 4 0.0 18.49877   5.29835   8.37599
-  53 3 0.0 19.48472   5.62627   6.81505
-  54 3 0.0 19.66498   5.40961   9.84118
-  55 3 0.0 17.38120   6.34466   8.51889
-  56 1 0.0 19.41208   6.07779  10.52927
-  57 1 0.0 19.15960   6.37609   6.25924
-  58 1 0.0 17.15579   3.19557   9.20103
-  59 1 0.0 17.07197   3.31049   7.41454
-  60 1 0.0 18.54903   2.67524   8.20436
-  61 2 0.0  5.18346  20.97409  24.28840
-  62 4 0.0  7.06396  20.17968  24.34847
-  63 3 0.0  7.63220  19.82889  22.59578
-  64 3 0.0  7.00272  18.55243   0.28036
-  65 3 0.0  8.05085  21.13715   0.03620
-  66 1 0.0  7.56109  18.51690   1.09952
-  67 1 0.0  8.44257  20.31624  22.30833
-  68 1 0.0  4.83239  21.17976   0.30904
-  69 1 0.0  5.19182  21.91237  23.71419
-  70 1 0.0  4.49282  20.26573  23.80772
-  71 2 0.0 21.82701  12.79861  20.63056
-  72 4 0.0 21.27646  11.09990  19.63611
-  73 3 0.0 19.52930  10.64327  20.13923
-  74 3 0.0 22.41924   9.70346  20.14638
-  75 3 0.0 21.34556  11.30206  18.11274
-  76 1 0.0 22.94464   9.30084  19.40876
-  77 1 0.0 18.86743  10.62817  19.40629
-  78 1 0.0 22.85378  13.07853  20.35349
-  79 1 0.0 21.14666  13.62206  20.37063
-  80 1 0.0 21.78702  12.62668  21.71522
-  81 2 0.0  4.84801  10.63893   5.85720
-  82 4 0.0  2.99668  11.06158   5.10490
-  83 3 0.0  3.09505  11.09458   3.23258
-  84 3 0.0  2.48053  12.76555   5.69567
-  85 3 0.0  1.96195  10.01780   5.55634
-  86 1 0.0  1.65323  12.78746   6.24245
-  87 1 0.0  2.52753  10.43264   2.76734
-  88 1 0.0  4.80984  10.62196   6.95551
-  89 1 0.0  5.18492   9.65688   5.49273
-  90 1 0.0  5.56737  11.40648   5.53568
-  91 2 0.0 13.58126   9.47098  19.40329
-  92 4 0.0 14.17691  10.17243  21.22692
-  93 3 0.0 14.44428  12.02521  21.10583
-  94 3 0.0 15.81206   9.37183  21.67632
-  95 3 0.0 13.12907   9.86545  22.30960
-  96 1 0.0 15.80034   8.83149  22.50703
-  97 1 0.0 13.87232  12.57457  21.69672
-  98 1 0.0 13.42563   8.38456  19.45392
-  99 1 0.0 12.63978   9.95672  19.10431
- 100 1 0.0 14.35123   9.68789  18.64825
diff --git a/examples/kim/in.kim.VOH.simulator_model b/examples/kim/in.kim.VOH.simulator_model
deleted file mode 100644
index 8696cf265a..0000000000
--- a/examples/kim/in.kim.VOH.simulator_model
+++ /dev/null
@@ -1,23 +0,0 @@
-# REAX potential for VOH system
-# .....
-
-units		real
-atom_style	charge
-
-kim_style init Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_000
-
-read_data	data.VOH
-
-kim_style define H C O V
-
-neighbor	2 bin
-neigh_modify	every 10 delay 0 check no
-
-fix		1 all nve
-fix             3 all temp/berendsen 500.0 500.0 100.0
-
-timestep	0.25
-
-#dump		1 all atom 30 dump.reax.voh
-
-run		300
diff --git a/examples/kim/in.kim.ex_si.simulator_model b/examples/kim/in.kim.ex_si.simulator_model
deleted file mode 100644
index 2f9e79ef4e..0000000000
--- a/examples/kim/in.kim.ex_si.simulator_model
+++ /dev/null
@@ -1,69 +0,0 @@
-
-units           metal
-kim_style   init  ex_sim_model_Si_mod_tersoff
-
-atom_style      atomic
-atom_modify     map array
-boundary        p p p
-
-# temperatures
-variable tlo equal 1800.0
-variable thi equal 2400.0
-
-# coordination number cutoff
-
-variable r equal 2.835
-
-# minimization parameters
-
-variable etol equal 1.0e-5
-variable ftol equal 1.0e-5
-variable maxiter equal 100
-variable maxeval equal 100
-variable dmax equal 1.0e-1
-
-# diamond unit cell
-
-variable a equal 5.431
-lattice         custom $a               &
-                a1 1.0 0.0 0.0          &
-                a2 0.0 1.0 0.0          &
-                a3 0.0 0.0 1.0          &
-                basis 0.0 0.0 0.0       &
-                basis 0.0 0.5 0.5       &
-                basis 0.5 0.0 0.5       &
-                basis 0.5 0.5 0.0       &
-                basis 0.25 0.25 0.25    &
-                basis 0.25 0.75 0.75    &
-                basis 0.75 0.25 0.75    &
-                basis 0.75 0.75 0.25
-
-region          myreg block     0 4 &
-                                0 4 &
-                                0 4
-create_box      1 myreg
-create_atoms    1 region myreg
-
-mass            1       28.06
-
-group Si type 1
-
-velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
-
-# make a vacancy
-
-group del id 300
-delete_atoms group del
-kim_style   define  Si
-
-thermo          10
-
-fix             1 all nve
-fix 		2 all langevin ${thi} ${thi} 0.1 48278
-
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-
-run             100
-
diff --git a/examples/kim/in.kim.lj.simulator_model b/examples/kim/in.kim.lj.simulator_model
index 01ee5aa64c..cb7a2e14ed 100644
--- a/examples/kim/in.kim.lj.simulator_model
+++ b/examples/kim/in.kim.lj.simulator_model
@@ -14,9 +14,7 @@ variable	xx equal 20*$x
 variable	yy equal 20*$y
 variable	zz equal 20*$z
 
-echo            both
-#kim_style       model LennardJones_Ar metal
-kim_style       model Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real unit_conversion_mode
+kim_init        Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real unit_conversion_mode
 newton          on
 
 lattice		fcc 4.4300
@@ -24,10 +22,7 @@ region		box block 0 ${xx} 0 ${yy} 0 ${zz}
 create_box	1 box
 create_atoms	1 box
 
-#pair_style	lj/cut 8.1500
-#pair_coeff	1 1 0.0104 3.4000
-
-kim_style       setup Au
+kim_interactions	Au
 
 mass		1 39.95
 velocity	all create 200.0 232345 loop geom
@@ -36,6 +31,5 @@ neighbor	0.3 bin
 neigh_modify	delay 0 every 1 check yes
 
 fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
 
 run 		100

From d08867ce0a05e090056f9dea1e3bbdd2fc4c6afa Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@umn.edu>
Date: Sun, 23 Jun 2019 11:39:06 -0500
Subject: [PATCH 289/760] Completed first version of kim_commands documentation

---
 doc/src/kim_commands.txt | 304 +++++++++++++++++++++++----------------
 1 file changed, 182 insertions(+), 122 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 06ad841240..c3ab799821 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -12,15 +12,15 @@ kim_commands :h3
 
 kim_init model user_units unitarg
 kim_interactions typeargs
-kim_query variable query_function web_query_flags :pre
+kim_query variable query_function queryargs :pre
 
-model = designation of the KIM interatomic model (the KIM ID for models archived in OpenKIM)
-user_units = the LAMMPS "units"_units.html style assumed in the user input script
+model = name of the KIM interatomic model (the KIM ID for models archived in OpenKIM)
+user_units = the LAMMPS "units"_units.html style assumed in the LAMMPS input script
 unitarg = {unit_conversion_mode} (optional)
 typeargs = atom type to species mapping (one entry per atom type)
 variable = name of a (string style) variable where the result of the query is stored
 query_function = name of the OpenKIM web API query function to be used
-web_query_flags = a series of keyword=value pairs that represent the web query; supported keywords depend on query function :ul
+queryargs = a series of {keyword=value} pairs that represent the web query; supported keywords depend on the query function :ul
 
 
 [Examples:]
@@ -30,14 +30,20 @@ kim_interactions Si
 kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
 kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode
 kim_interactions C H O
-kim_query NEED EXAMPLES :pre
+kim_query a0 get_lattice_constant_fcc units=\["angstrom"\] :pre
+
 
 [Description:]
 
-The "Open Knowledgebase for Interatomic Models (OpenKIM)"_https://openkim.org
-archives interatomic models (IMs) (potentials and force fields) in a format
-that can be directly used with LAMMPS using the commands documented on this
-page.
+The set of {kim_commands} provide a high-level wrapper around the
+"Open Knowledgebase of Interatomic Models (OpenKIM)"_https://openkim.org
+repository of interatomic models (IMs) (potentials and force fields),
+so that they can be used by LAMMPS scripts.  These commands do not implement
+any computations directly, but rather generate LAMMPS input commands based
+on the information retrieved from the OpenKIM repository to initialize and
+activate OpenKIM IMs and query their predictions for use in the LAMMPS script.
+All LAMMPS input commands executed by {kim_commands} are echoed to the
+LAMMPS log file.
 
 Benefits of Using OpenKIM IMs :h4
 
@@ -52,22 +58,23 @@ IMs in OpenKIM are exhaustively tested using "KIM Tests"_https://openkim.org/get
 Reproducibility :h5
 
 Each IM in OpenKIM is issued a unique identifier ("KIM ID"_https://openkim.org/about-kim-ids/), which includes a version number (last three digits).  Any changes that can result in different numerical values lead to a version increment in the KIM ID. This makes it possible to reproduce simulations since the specific version of a specific IM used can be retrieved using its KIM ID.
-OpenKIM is a member organization of "DataCite"_https://datacite.org/ and issues digitial object identifiers (DOIs) to all IMs archived in OpenKIM. This makes it possible to cite the IM code used in a simulation in a publications to give credit to the developers and further facilitate reproducibility. :ul
+OpenKIM is a member organization of "DataCite"_https://datacite.org/ and issues digital object identifiers (DOIs) to all IMs archived in OpenKIM. This makes it possible to cite the IM code used in a simulation in a publications to give credit to the developers and further facilitate reproducibility. :ul
 
 Convenience :h5
 
-IMs in OpenKIM are distributed in binary form along with LAMMPS and can be used in a LAMMPS input script simply by providing their KIM ID in the {kim_init} command documented on this page. (For more on using KIM with LAMMPS, see the KIM section of the "Packages details"_Packages_details.html doc page.)
+IMs in OpenKIM are distributed in binary form along with LAMMPS and can be used in a LAMMPS input script simply by providing their KIM ID in the {kim_init} command documented on this page.
 The {kim_query} web query tool provides the ability to use the predictions of IMs for supported material properties (computed via "KIM Tests"https://openkim.org/getting-started/kim-tests/) as part of a LAMMPS input script setup and analysis.
-Support is provided for unit conversion between the "units"_units.html system used in the LAMMPS input script and the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the liklihood of errors due to incompatible units.  :ul
+Support is provided for unit conversion between the "units style"_units.html used in the LAMMPS input script and the units required by the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the likelihood of errors due to incompatible units.  :ul
 
+:link(IM_types)
 Types of KIM IMs :h4
 
 There are two types of IMs archived in OpenKIM:
 
-The first type is called a {KIM Model}. A KIM Model is an independent computer implemention of an IM written in one of the languages supported by KIM (C, C++, Fortran, Python), which conforms to the KIM Application Programming Interface ("KIM API"_https://openkim.org/kim-api/). A KIM Model will work seamlessly with any simulation code that support the KIM API (including LAMMPS; see "complete list of supported code"_https://openkim.org/projects-using-kim/).
+The first type is called a {KIM Model}. A KIM Model is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran, Python), which conforms to the KIM Application Programming Interface ("KIM API"_https://openkim.org/kim-api/). A KIM Model will work seamlessly with any simulation code that support the KIM API (including LAMMPS; see "complete list of supported code"_https://openkim.org/projects-using-kim/).
 The second type is called a {KIM Simulator Model} (SM). In this case, the IM is implemented natively within the simulation code ({simulator}), i.e. LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS. :ol
 
-With these two IM tpes, OpenKIM can archive and test almost all IMs that
+With these two IM types, OpenKIM can archive and test almost all IMs that
 can be used by LAMMPS. (It is easy to contribute new IMs to OpenKIM, see
 the "upload instructions"_https://openkim.org/getting-started/adding-content/.)
 
@@ -78,46 +85,59 @@ and supported species, separated by two underscores from the KIM ID itself,
 which begins with an IM code
 ({MO} for a KIM Model, and {SM} for a KIM Simulator Model)
 followed by a unique 12-digit code and a 3-digit version identifier.
-By convension SM prefixes begin with {SM} to readily identify them.
+By convention SM prefixes begin with {Sim_} to readily identify them.
 
 SW_StillingerWeber_1985_Si__MO_405512056662_005
 Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 :pre
 
 NOTE: It is also possible to locally install IMs not archived in OpenKIM,
-in which case their designation does not have to conform to the KIM ID format.
+in which case their names do not have to conform to the KIM ID format.
 
 Using OpenKIM IMs with LAMMPS :h4
 
 Two commands are employed when using OpenKIM IMs, one to select the
 IM and perform necessary initializations ({kim_init}), and the second
 to set up the IM for use by executing any necessary LAMMPS commands
-({kim_interactions}).
+({kim_interactions}). Both are required.
 
-OpenKIM IM Initialization :h5
+OpenKIM IM Initialization ({kim_init}) :h5
 
-The kim_init command must be located at the top of the input script
-before any other commands. Input scripts containing a kim_init command
-shoud {not} include a "units"_units.html command or an
-"atom_style"_atom_style.html command. These are set by the kim_init
-command based on its arguments.
+The {kim_init} mode command must be issued [before]
+the simulation box is created (normally at the top of the file).
+This command sets the OpenKIM IM that will be used and may issue
+additional commands changing LAMMPS default settings that are required
+for using the selected IM (such as "units"_units.html or
+"atom_style"_atom_style.html). If needed, those settings can be overridden,
+however, typically a script containing a {kim_init} command
+would not include {units} and {atom_style} commands.
 
-The required arguments of kim_init are the {model} designation of the
+The required arguments of {kim_init} are the {model} name of the
 IM to be used in the simulation (for an IM archived in OpenKIM this is
 its "extended KIM ID"_https://openkim.org/about-kim-ids/), and
-the {user_units}, which are the LAMMPS "units"_units.html system used
-in the input script.  (Any numerical values in the input script and values
-read in from files are expected to be in the {user_units} system.)
+the {user_units}, which are the LAMMPS "units style"_units.html used
+in the input script.  (Any dimensioned numerical values in the input
+script and values read in from files are expected to be in the
+{user_units} system.)
 
-Based on the selected model kim_init may modify "atom_style"_atom_style.html.
+The selected IM can be either a "KIM Model or a KIM SM"_#IM_types.
+For a KIM SM, the {kim_init} command verifies that the SM is designed
+to work with LAMMPS (and not another simulation code).
+In addition, the version strings for the LAMMPS version used for defining
+the SM and the LAMMPS version being currently run are
+printed, to help diagnose any incompatible changes to input script or
+command syntax between the two LAMMPS versions.
+
+Based on the selected model {kim_init} may modify the
+"atom_style"_atom_style.html.
 Some SMs have requirements for this variable. If this is the case, then
-atom_style will be set to the required style. Otherwise, the value is left
-unchanged (which in the absence of an atom_style command in the input script
-is the default LAMMPS value).
+{atom_style} will be set to the required style. Otherwise, the value is left
+unchanged (which in the absence of an {atom_style} command in the input script
+is the "default atom_style value"_atom_style.html).
 
-Regarding units, the kim_init command behaves in different ways depending
-on whether or not "unit conversion mode" is activated as indicated by the
+Regarding units, the {kim_init} command behaves in different ways depending
+on whether or not {unit conversion mode} is activated as indicated by the
 optional {unitarg} argument.
-If unit conversion mode is {not} active, then {user_units} must
+If unit conversion mode is [not] active, then {user_units} must
 either match the required units of the IM or the IM must be able
 to adjust its units to match. (The latter is only possible with some KIM Models;
 SMs can never adjust their units.) If a match is possible, the LAMMPS
@@ -129,7 +149,8 @@ If unit conversion mode {is} active, then the LAMMPS "units"_units.html
 command is called to set the units to the IM's required or preferred units.
 Conversion factors between the IM's units and the {user_units} are
 defined for all "physical quantities"_units.html (mass, distance, etc.).
-These factors are stored as internal "variables"_variable.html with
+(Note that converting to or from the "lj" unit style is not supported.)
+These factors are stored as "internal style variables"_variable.html with
 standard names:
 
 _u_mass
@@ -168,11 +189,11 @@ variable         Ec_in_J equal (pe/count(all))/$\{_u_energy\}
 print            "Cohesive Energy = $\{Ec_in_J\} J" :pre
 
 Note the multiplication by $\{_u_distance\} and $\{_u_mass\} to convert
-from SI units (specified in the kim_init command) to whatever units the
+from SI units (specified in the {kim_init} command) to whatever units the
 IM uses (metal in this case), and the division by $\{_u_energy\}
 to convert from the IM's energy units to SI units (Joule). This script
 will work correctly for any IM for Al (KIM Model or SM) selected by the
-kim_init command.
+{kim_init} command.
 
 Care must be taken to apply unit conversion to dimensional variables read in
 from a file. For example if a configuration of atoms is read in from a
@@ -185,30 +206,47 @@ NOTE: Unit conversion will only work if the conversion factors are placed in
 all appropriate places in the input script. It is up to the user to do this
 correctly.
 
-OpenKIM IM Execution :h5
+OpenKIM IM Execution ({kim_interactions}) :h5
 
 The second and final step in using an OpenKIM IM is to execute the
-kim_interaction command. This command must be preceded by a kim_init
-command and must follow the "create_box"_create_box.html command,
+{kim_interaction} command. This command must be preceded by a {kim_init}
+command and a "create_box"_create_box.html command,
 which defines the number of atom types {N}.
-The kim_interaction command has one argument {typeargs}, which contains
-a list of {N} chemical species that are mapped to the atom types.
+The {kim_interaction} command has one argument {typeargs}. This argument
+contains a list of {N} chemical species, which defines a mapping between
+atom types in LAMMPS to the available species in the OpenKIM IM.
 
-For example, imagine the OpenKIM IM supports Si and C species.
-If the LAMMPS simulation has 4 atom types and you want the first three to be Si,
-and the fourth to be C, you would use the following kim_interaction command:
+For example, consider an OpenKIM IM that supports Si and C species.
+If the LAMMPS simulation has four atom types, where the first three are Si,
+and the fourth is C, the following {kim_interaction} command would be used:
 
 kim_interaction Si Si Si C :pre
 
-The kim_interaction command performs all the necessary steps to set up
-the OpenKIM IM set in the kim_init command. The specific actions depend
+The {kim_interaction} command performs all the necessary steps to set up
+the OpenKIM IM selected in the {kim_init} command. The specific actions depend
 on whether the IM is a KIM Model or a KIM SM.  For a KIM Model,
-a "pair_style kim"_pair_kim.html command will be executed followed by
-the appropriate pair_coeff command.
+a "pair_style kim"_pair_kim.html command is executed followed by
+the appropriate {pair_coeff} command. For example, for the
+Ercolessi and Adams (1994) KIM Model for Al set by the following commands:
 
-For a KIM SM, the set of commands defined in the SM speficiation file
-will be executed. For example, consider the ReaxFF SM due to
-Strachan et al. (2003) executed by the following commands:
+kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+...
+...  box specification lines skipped
+...
+kim_interactions Al :pre
+
+the {kim_interactions} command executes the following LAMMPS input commands:
+
+pair_style kim EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005
+pair_coeff * * Al  :pre
+
+For a KIM SM, the generated input commands may be more complex
+and require that LAMMPS is built with the required packages included
+for the type of potential being used. The set of commands to be executed
+is defined in the SM specification file, which is part of the SM package
+on "OpenKIM"_https://openkim.org.
+For example, for the Strachan et al. (2003) ReaxFF SM
+set by the following commands:
 
 kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
 ...
@@ -216,103 +254,125 @@ kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657
 ...
 kim_interactions C H N O  :pre
 
-The kim_interactions command executes the following commands defined for this
-SM:
+the {kim_interactions} command executes the following LAMMPS input commands:
 
 pair_style reax/c lmp_control safezone 2.0 mincap 100
 pair_coeff * * ffield.reax.rdx C H N O
 fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq  :pre
 
-Note that the files lmp_control, ffield.reax.rdx and param.qeq are specific
-to Strachan et al. (2003) ReaxFF parameterization and are archived as part
-of the SM package in OpenKIM. Note also that parameters like cutoff radii
-and charge tolerances that have an effect on IM predictions are also
-included in the SM definition ensuring reproducibility.
+Note that the files {lmp_control}, {ffield.reax.rdx} and {param.qeq}
+are specific to the Strachan et al. (2003) ReaxFF parameterization
+and are archived as part of the SM package in OpenKIM.
+Note also that parameters like cutoff radii and charge tolerances,
+which have an effect on IM predictions, are also included in the
+SM definition ensuring reproducibility.
 
-NOTE: Clearly when using using kim_init and kim_interactions to select
+NOTE: When using using {kim_init} and {kim_interactions} to select
 and set up an OpenKIM IM, other LAMMPS commands
 for the same functions (such as pair_style, pair_coeff, bond_style,
-bond_coeff, fixes related to charge equilibration, etc.) should not
-appear in the input script.
+bond_coeff, fixes related to charge equilibration, etc.) should normally
+not appear in the input script.
 
-Using OpenKIM Web Queries in LAMMPS :h4
+Using OpenKIM Web Queries in LAMMPS ({kim_query}) :h5
 
-@@@@@@@@@
+The {kim_query} command performs a web query to retrieve the predictions
+of the IM set by {kim_init} for material properties archived in
+"OpenKIM"_https://openkim.org.  The {kim_query} command must be preceded
+by a {kim_init} command. The result of the query is stored in a
+"string style variable"_variable.html, the name of which is given as the first
+argument of the {kim_query command}.  The second required argument
+{query_function} is the name of the query function to be called
+(e.g. {get_lattice_constant_fcc}).
+All following arguments are parameters handed over to the web query
+in the format {keyword=value}.  The list of supported keywords and
+and the type and format of their values depend on the query function
+used.
 
-The kim_style command is a high-level wrapper around the
-"Knowledge Base for Interatomic Models (OpenKIM)"_https://openkim.org
-repository of interatomic potentials, so that they can be used by
-LAMMPS scripts.  It does not implement any computations directly, but
-rather will generate LAMMPS input commands based on the information
-retrieved from the OpenKIM repository.  It is able to realize so-called
-"KIM Simulator Models", which are OpenKIM repository entries of models
-using native features of the simulation engine in use, i.e. LAMMPS
-in this case, but it also supports realizing conventional KIM models
-implicitly via generating a "pair_style kim"_pair_kim.html command
-followed by a suitable "pair_coeff"_pair_coeff.html command.
+NOTE: The current list of supported query functions is available on the OpenKIM
+webpage at "https://query.openkim.org"_https://query.openkim.org/
 
-The kim_style command has two modes, {init} and {define}, indicated by
-the first argument to the kim_style command.  An {init} mode command
-must be issued [before] the simulation box is created, while the {define}
-mode version may only be used [after] the simulation box exists.  Both
-are required.  The {init} mode version sets the model name and may issue
-additional commands changing LAMMPS default settings that are required
-for using a selected simulator model.  If needed, those settings can be
-overridden. The second argument to the {kim_style init} command is the
-KIM model ID.
+The data obtained by {kim_query} commands can be used as part of the setup
+or analysis phases of LAMMPS simulations. Some examples are given below.
 
-In both modes, the keywords {unit_variables} and {unit_from} may be
-added.  They control the values of a set of
-"internal style variables"_variable.html that can be used to convert
-between different unit styles in LAMMPS. The argument to
-each keyword is a LAMMPS unit style or NULL, which means to look up
-the unit style from what was set with the "units"_units.html command.
-Please note, that KIM simulator models will set their preferred unit style.
-By default all conversion variables are set to 1.0.  Converting to or
-from the "lj" unit style is not supported.  The following variables are defined:
+[Define a crystal at its equilibrium lattice constant]
 
-_u_length
-_u_mass
-_u_time :ul
+kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+boundary         p p p
+kim_query        a0 get_lattice_constant_fcc units=\["angstrom"\]
+lattice          fcc $\{a0\}
+... :pre
 
+The {kim_query} command retrieves from "OpenKIM"_https://openkim.org
+the equilibrium lattice constant predicted by the Ercolessi and Adams (1994)
+potential for the face-centered cubic (fcc) structure and places it in
+variable {a0}. This variable is then used on the next line to set up the
+crystal. By using {kim_query}, the user is saved the trouble and possible
+error of tracking this value down, or of having to perform an energy
+minimization to find the equilibrium lattice constant.
 
-The {kim_style define} command will issue commands that will realize
-the selected model (through generating pair_style and pair_coeff commands,
-but also other commands, as required).  It has to be issued [after] the
-the simulation box is defined. The {kim_style define} command allows a
-varying number of additional arguments.  Those are used to map the atom
-types in LAMMPS to the available species in the KIM model.  This is
-equivalent to the arguments following "pair_coeff * *" in a
-"kim"_pair_kim.html pair style. Thus the commands:
+[Define a crystal at finite temperature accounting for thermal expansion]
 
-kim_style init LennardJones_Ar
-kim_style define Ar :pre
+kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+boundary         p p p
+kim_query        a0 get_lattice_constant_fcc units=\["angstrom"\]
+kim_query        alpha get_linear_thermal_expansion_fcc
+variable         DeltaT equal 300
+lattice          fcc $\{a0\}*$\{alpha\}*$\{DeltaT\}
+... :pre
 
-will generate the LAMMPS input commands:
+As in the previous example, the equilibrium lattice constant is obtained
+for the Ercolessi and Adams (1994) potential. However, in this case the
+crystal is scaled to the appropriate lattice constant at 300 K by using
+the linear thermal expansion coefficient predicted by the potential.
 
-pair_style kim LennardJones_Ar
-pair_coeff * * Ar :pre
+[Compute defect formation energy]
+
+kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+...
+... Build fcc crystal containing some defect and compute the total energy
+... which is stored in the variable {Etot}
+...
+kim_query        Ec get_cohesive_energy_fcc units=\["eV"\]
+variable         Eform equal $\{Etot\} - count(all)*$\{Ec\}
+... :pre
+
+The defect formation energy {Eform} is computed by subtracting from {Etot} the
+ideal fcc cohesive energy of the atoms in the system obtained from
+"OpenKIM"_https://openkim.org for the Ercolessi and Adams (1994) potential.
+
+Citation of OpenKIM IMs :h4
+
+When publishing results obtained using OpenKIM IMs researchers are requested
+to cite the OpenKIM project "(Tadmor)"_#kim-mainpaper and KIM API
+"(Elliott)"_#kim-api as well as the specific IM codes used in the simulations.
+The citation format for an IM is displayed on its page on
+"OpenKIM"_https://openkim.org along with the corresponding BibTex file.
+
+Citing the codes used in the simulation gives credit
+to the researchers who developed them and enables open source efforts like
+OpenKIM to function.
 
-For simulator models, the generated input commands may be more complex
-and require that LAMMPS is built with the required packages included.
-The commands generated by the kim_style command, can be copied to the
-screen or log file, through the "echo"_echo.html command.
-The kim_style command will also validate, that a selected simulator
-model was generated for the LAMMPS MD code and not some other software.
-In addition, the version strings for LAMMPS version used for defining
-the simulator model and the LAMMPS version being currently run are
-printed, so that it can be tracked down, if there are any incompatible
-changes to input script or command syntax between the two LAMMPS versions.
 
 [Restrictions:]
 
-This command is part of the KIM package.  It is only enabled if
+The set of {kim_commands} is part of the KIM package.  It is only enabled if
 LAMMPS was built with that package.  Furthermore, its correct
 functioning depends on compiling LAMMPS with all required packages
 installed that are required by the commands embedded in any KIM
-simulator models used.
+SM used.
 See the "Build package"_Build_package.html doc page for more info.
 
 [Related commands:]
 
-"pair_style kim"_pair_kim.html, "kim_query"_kim_query.html
+"pair_style kim"_pair_kim.html
+
+:line
+
+:link(kim-mainpaper)
+[(Tadmor)] Tadmor, Elliott, Sethna, Miller and Becker, JOM, 63, 17 (2011).
+doi: "https://doi.org/10.1007/s11837-011-0102-6"_https://doi.org/10.1007/s11837-011-0102-6
+
+:link(kim-api)
+[(Elliott)] Elliott, Tadmor and Bernstein, "https://openkim.org/kim-api"_https://openkim.org/kim-api (2011)
+doi: "https://doi.org/10.25950/FF8F563A"_https://doi.org/10.25950/FF8F563A
+

From a6f6c9bed0c804f039e83943cb9c22a1a66d1429 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 23 Jun 2019 12:41:29 -0400
Subject: [PATCH 290/760] fix up links, spelling issues, and inconsistent names
 in kim commands docs

---
 doc/src/Build_extras.txt                    |  2 +-
 doc/src/Packages_details.txt                | 14 ++++-----
 doc/src/kim_commands.txt                    | 34 +++++++++++----------
 doc/src/pair_kim.txt                        |  4 +--
 doc/utils/sphinx-config/false_positives.txt |  6 ++++
 5 files changed, 34 insertions(+), 26 deletions(-)

diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index 17d18243f2..220e9420fc 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -173,7 +173,7 @@ KIM package :h4,link(kim)
 
 To build with this package, the KIM library with API v2 must be downloaded
 and built on your system.  It must include the KIM models that you want to
-use with LAMMPS. If you want to use the "kim_query"_kim_query.html
+use with LAMMPS. If you want to use the "kim_query"_kim_commands.html
 command, you also need to have libcurl installed with the matching
 development headers and the curl-config tool.
 
diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 19c7e96fe9..d6e8f8639f 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -341,11 +341,11 @@ KIM package :link(PKG-KIM),h4
 A "pair_style kim"_pair_kim.html command which is a wrapper on the
 Knowledge Base for Interatomic Models (KIM) repository of interatomic
 potentials, enabling any of them to be used in LAMMPS simulations.
-Also a "kim_query"_kim_query.html command, which allows to query
-the OpenKIM database for stored properties, and a
-"kim_style"_kim_style.html command, which serves as a front end to
-generating LAMMPS input on-the-fly for KIM simulator models and native
-KIM models.
+Also a "kim_query"_kim_commands.html command, which allows to query
+the OpenKIM database for stored properties, and the commands
+"kim_init and kim_interactions"_kim_commands.html, which serve as
+front end to generating LAMMPS input on-the-fly for KIM simulator
+models and native KIM models.
 
 To use this package you must have the KIM library available on your
 system.
@@ -357,8 +357,8 @@ Elliott (U Minnesota).
 [Authors:] Ryan Elliott (U Minnesota) is the main developer for the KIM
 API which the "pair_style kim"_pair_kim.html command uses.  He developed
 the pair style.  Axel Kohlmeyer (Temple U) contributed the
-"kim_query"_kim_query.html and "kim_style"_kim_style.html commands in
-close collaboration with Ryan.
+"kim_query"_kim_commands.html and "kim_init"_kim_commands.html commands
+in close collaboration with Ryan.
 
 [Install:]
 
diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 06ad841240..7377c0186c 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -30,7 +30,8 @@ kim_interactions Si
 kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
 kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode
 kim_interactions C H O
-kim_query NEED EXAMPLES :pre
+kim_query latconst get_test_result test=TE_156715955670 model=MO_800509458712 &
+  prop=structure-cubic-crystal-npt species=\["Al"\] keys=\["a"\] units=\["angstrom"\] :pre
 
 [Description:]
 
@@ -52,22 +53,22 @@ IMs in OpenKIM are exhaustively tested using "KIM Tests"_https://openkim.org/get
 Reproducibility :h5
 
 Each IM in OpenKIM is issued a unique identifier ("KIM ID"_https://openkim.org/about-kim-ids/), which includes a version number (last three digits).  Any changes that can result in different numerical values lead to a version increment in the KIM ID. This makes it possible to reproduce simulations since the specific version of a specific IM used can be retrieved using its KIM ID.
-OpenKIM is a member organization of "DataCite"_https://datacite.org/ and issues digitial object identifiers (DOIs) to all IMs archived in OpenKIM. This makes it possible to cite the IM code used in a simulation in a publications to give credit to the developers and further facilitate reproducibility. :ul
+OpenKIM is a member organization of "DataCite"_https://datacite.org/ and issues digital object identifiers (DOIs) to all IMs archived in OpenKIM. This makes it possible to cite the IM code used in a simulation in a publications to give credit to the developers and further facilitate reproducibility. :ul
 
 Convenience :h5
 
 IMs in OpenKIM are distributed in binary form along with LAMMPS and can be used in a LAMMPS input script simply by providing their KIM ID in the {kim_init} command documented on this page. (For more on using KIM with LAMMPS, see the KIM section of the "Packages details"_Packages_details.html doc page.)
 The {kim_query} web query tool provides the ability to use the predictions of IMs for supported material properties (computed via "KIM Tests"https://openkim.org/getting-started/kim-tests/) as part of a LAMMPS input script setup and analysis.
-Support is provided for unit conversion between the "units"_units.html system used in the LAMMPS input script and the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the liklihood of errors due to incompatible units.  :ul
+Support is provided for unit conversion between the "units"_units.html system used in the LAMMPS input script and the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the likelihood of errors due to incompatible units.  :ul
 
 Types of KIM IMs :h4
 
 There are two types of IMs archived in OpenKIM:
 
-The first type is called a {KIM Model}. A KIM Model is an independent computer implemention of an IM written in one of the languages supported by KIM (C, C++, Fortran, Python), which conforms to the KIM Application Programming Interface ("KIM API"_https://openkim.org/kim-api/). A KIM Model will work seamlessly with any simulation code that support the KIM API (including LAMMPS; see "complete list of supported code"_https://openkim.org/projects-using-kim/).
+The first type is called a {KIM Model}. A KIM Model is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran, Python), which conforms to the KIM Application Programming Interface ("KIM API"_https://openkim.org/kim-api/). A KIM Model will work seamlessly with any simulation code that support the KIM API (including LAMMPS; see "complete list of supported code"_https://openkim.org/projects-using-kim/).
 The second type is called a {KIM Simulator Model} (SM). In this case, the IM is implemented natively within the simulation code ({simulator}), i.e. LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS. :ol
 
-With these two IM tpes, OpenKIM can archive and test almost all IMs that
+With these two IM types, OpenKIM can archive and test almost all IMs that
 can be used by LAMMPS. (It is easy to contribute new IMs to OpenKIM, see
 the "upload instructions"_https://openkim.org/getting-started/adding-content/.)
 
@@ -78,7 +79,7 @@ and supported species, separated by two underscores from the KIM ID itself,
 which begins with an IM code
 ({MO} for a KIM Model, and {SM} for a KIM Simulator Model)
 followed by a unique 12-digit code and a 3-digit version identifier.
-By convension SM prefixes begin with {SM} to readily identify them.
+By convention SM prefixes begin with {SM} to readily identify them.
 
 SW_StillingerWeber_1985_Si__MO_405512056662_005
 Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 :pre
@@ -89,7 +90,7 @@ in which case their designation does not have to conform to the KIM ID format.
 Using OpenKIM IMs with LAMMPS :h4
 
 Two commands are employed when using OpenKIM IMs, one to select the
-IM and perform necessary initializations ({kim_init}), and the second
+IM and perform necessary initialization ({kim_init}), and the second
 to set up the IM for use by executing any necessary LAMMPS commands
 ({kim_interactions}).
 
@@ -97,7 +98,7 @@ OpenKIM IM Initialization :h5
 
 The kim_init command must be located at the top of the input script
 before any other commands. Input scripts containing a kim_init command
-shoud {not} include a "units"_units.html command or an
+should {not} include a "units"_units.html command or an
 "atom_style"_atom_style.html command. These are set by the kim_init
 command based on its arguments.
 
@@ -188,25 +189,26 @@ correctly.
 OpenKIM IM Execution :h5
 
 The second and final step in using an OpenKIM IM is to execute the
-kim_interaction command. This command must be preceded by a kim_init
+kim_interactions command. This command must be preceded by a kim_init
 command and must follow the "create_box"_create_box.html command,
 which defines the number of atom types {N}.
-The kim_interaction command has one argument {typeargs}, which contains
+The kim_interactions command has one argument {typeargs}, which contains
 a list of {N} chemical species that are mapped to the atom types.
 
 For example, imagine the OpenKIM IM supports Si and C species.
 If the LAMMPS simulation has 4 atom types and you want the first three to be Si,
-and the fourth to be C, you would use the following kim_interaction command:
+and the fourth to be C, you would use the following kim_interactions command:
 
-kim_interaction Si Si Si C :pre
+kim_interactions Si Si Si C
+:pre
 
-The kim_interaction command performs all the necessary steps to set up
+The kim_interactions command performs all the necessary steps to set up
 the OpenKIM IM set in the kim_init command. The specific actions depend
 on whether the IM is a KIM Model or a KIM SM.  For a KIM Model,
 a "pair_style kim"_pair_kim.html command will be executed followed by
 the appropriate pair_coeff command.
 
-For a KIM SM, the set of commands defined in the SM speficiation file
+For a KIM SM, the set of commands defined in the SM specification file
 will be executed. For example, consider the ReaxFF SM due to
 Strachan et al. (2003) executed by the following commands:
 
@@ -306,7 +308,7 @@ changes to input script or command syntax between the two LAMMPS versions.
 
 [Restrictions:]
 
-This command is part of the KIM package.  It is only enabled if
+These commands are part of the KIM package.  It is only enabled if
 LAMMPS was built with that package.  Furthermore, its correct
 functioning depends on compiling LAMMPS with all required packages
 installed that are required by the commands embedded in any KIM
@@ -315,4 +317,4 @@ See the "Build package"_Build_package.html doc page for more info.
 
 [Related commands:]
 
-"pair_style kim"_pair_kim.html, "kim_query"_kim_query.html
+"pair_style kim"_pair_kim.html, "units"_units.html
diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt
index 523bd89d7c..7e399b7ce0 100644
--- a/doc/src/pair_kim.txt
+++ b/doc/src/pair_kim.txt
@@ -112,7 +112,7 @@ kim-api package version 2.0.0 and higher.
 
 [Related commands:]
 
-"pair_coeff"_pair_coeff.html, "kim_style"_kim_style.html,
-"kim_query"_kim_query.html
+"pair_coeff"_pair_coeff.html, "kim_init"_kim_commands.html,
+"kim_interactions"_kim_commands, "kim_query"_kim_commands.html
 
 [Default:] none
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index a8bfa8f193..6a75f0555a 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1606,6 +1606,7 @@ meso
 mesoparticle
 mesoscale
 mesoscopic
+metadata
 metadynamics
 Metadynamics
 Methfessel
@@ -2271,6 +2272,7 @@ rcutfac
 rdc
 rdf
 RDideal
+rdx
 README
 realtime
 reamin
@@ -2297,6 +2299,8 @@ Rensselaer
 reparameterizing
 repo
 representable
+Reproducibility
+reproducibility
 repuls
 rescale
 rescaled
@@ -2585,6 +2589,7 @@ Stoll
 stopstep
 Stouch
 Straatsma
+Strachan
 Stratford
 Strathclyde
 Straub
@@ -2822,6 +2827,7 @@ undump
 uniaxial
 uniaxially
 unimodal
+unitarg
 unitless
 Universite
 unix

From c9cb6e3658e66f4cf9086e9ed50232e477f7ed3e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 23 Jun 2019 13:12:23 -0400
Subject: [PATCH 291/760] remove obsolete files

---
 doc/src/kim_query.txt |  47 -------------------
 doc/src/kim_style.txt | 107 ------------------------------------------
 2 files changed, 154 deletions(-)
 delete mode 100644 doc/src/kim_query.txt
 delete mode 100644 doc/src/kim_style.txt

diff --git a/doc/src/kim_query.txt b/doc/src/kim_query.txt
deleted file mode 100644
index 84eca6e676..0000000000
--- a/doc/src/kim_query.txt
+++ /dev/null
@@ -1,47 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-kim_query command :h3
-
-[Syntax:]
-
-kim_query variable query_function web_query_flags :pre
-
-variable = name of a (string style) variable where the result of the query is stored
-query_function = name of the OpenKIM web API query function to be used
-web_query_flags = a series of keyword=value pairs that represent the web query; supported keywords depend on query function :ul
-
-[Examples:]
-
-kim_query latconst get_test_result test=TE_156715955670 model=MO_800509458712 &
-  prop=structure-cubic-crystal-npt species=\["Al"\] keys=\["a"\] units=\["angstrom"\] :pre
-
-[Description:]
-
-The kim_query command allows to retrieve properties from the OpenKIM
-through a web query. The result is stored in a string style
-"variable"_variable.html, the name of which must be given as the first
-argument of the kim_query command.  The second required argument is the
-name of the actual query function (e.g. {get_test_result}).  All following
-arguments are parameters handed over to the web query in the format
-{keyword=value}.  The list of supported keywords and the type of how
-the value has to be encoded depends on the query function used.  This
-mirrors the functionality available on the OpenKIM webpage at
-"https://query.openkim.org"_https://query.openkim.org/
-
-[Restrictions:]
-
-This command is part of the KIM package.  It is only enabled if
-LAMMPS was built with that package.  Furthermore, its correct
-functioning depends on compiling LAMMPS with libcurl support.
-See the "Build package"_Build_package.html doc page for more info.
-
-[Related commands:]
-
-"pair_style kim"_pair_kim.html, "kim_style"_kim_style.html,
-"variable"_variable.html
diff --git a/doc/src/kim_style.txt b/doc/src/kim_style.txt
deleted file mode 100644
index c24cfe8581..0000000000
--- a/doc/src/kim_style.txt
+++ /dev/null
@@ -1,107 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-kim_style command :h3
-
-[Syntax:]
-
-kim_style mode args :pre
-
-mode = {init model} or {define typeargs} or no mode chosen
-model = name of the KIM model (KIM potential or KIM simulator model)
-typeargs = atom type to species mapping (one entry per atom type)
-args = {unit_variables unit_style} or {unit_from unit_style} (optional):ul
-
-[Examples:]
-
-kim_style init ex_sim_model_Si_mod_tersoff unit_variables metal
-kim_style define Si Si
-kim_style unit_variables real
-kim_style init LennardJones_Ar unit_variables metal
-kim_style unit_variables real unit_from metal
-kim_style define Ar :pre
-
-[Description:]
-
-The kim_style command is a high-level wrapper around the
-"Knowledge Base for Interatomic Models (OpenKIM)"_https://openkim.org
-repository of interatomic potentials, so that they can be used by
-LAMMPS scripts.  It does not implement any computations directly, but
-rather will generate LAMMPS input commands based on the information
-retrieved from the OpenKIM repository.  It is able to realize so-called
-"KIM Simulator Models", which are OpenKIM repository entries of models
-using native features of the simulation engine in use, i.e. LAMMPS
-in this case, but it also supports realizing conventional KIM models
-implicitly via generating a "pair_style kim"_pair_kim.html command
-followed by a suitable "pair_coeff"_pair_coeff.html command.
-
-The kim_style command has two modes, {init} and {define}, indicated by
-the first argument to the kim_style command.  An {init} mode command
-must be issued [before] the simulation box is created, while the {define}
-mode version may only be used [after] the simulation box exists.  Both
-are required.  The {init} mode version sets the model name and may issue
-additional commands changing LAMMPS default settings that are required
-for using a selected simulator model.  If needed, those settings can be
-overridden. The second argument to the {kim_style init} command is the
-KIM model ID.
-
-In both modes, the keywords {unit_variables} and {unit_from} may be
-added.  They control the values of a set of
-"internal style variables"_variable.html that can be used to convert
-between different unit styles in LAMMPS. The argument to
-each keyword is a LAMMPS unit style or NULL, which means to look up
-the unit style from what was set with the "units"_units.html command.
-Please note, that KIM simulator models will set their preferred unit style.
-By default all conversion variables are set to 1.0.  Converting to or
-from the "lj" unit style is not supported.  The following variables are defined:
-
-_u_length
-_u_mass
-_u_time :ul
-
-
-The {kim_style define} command will issue commands that will realize
-the selected model (through generating pair_style and pair_coeff commands,
-but also other commands, as required).  It has to be issued [after] the
-the simulation box is defined. The {kim_style define} command allows a
-varying number of additional arguments.  Those are used to map the atom
-types in LAMMPS to the available species in the KIM model.  This is
-equivalent to the arguments following "pair_coeff * *" in a
-"kim"_pair_kim.html pair style. Thus the commands:
-
-kim_style init LennardJones_Ar
-kim_style define Ar :pre
-
-will generate the LAMMPS input commands:
-
-pair_style kim LennardJones_Ar
-pair_coeff * * Ar :pre
-
-For simulator models, the generated input commands may be more complex
-and require that LAMMPS is built with the required packages included.
-The commands generated by the kim_style command, can be copied to the
-screen or log file, through the "echo"_echo.html command.
-The kim_style command will also validate, that a selected simulator
-model was generated for the LAMMPS MD code and not some other software.
-In addition, the version strings for LAMMPS version used for defining
-the simulator model and the LAMMPS version being currently run are
-printed, so that it can be tracked down, if there are any incompatible
-changes to input script or command syntax between the two LAMMPS versions.
-
-[Restrictions:]
-
-This command is part of the KIM package.  It is only enabled if
-LAMMPS was built with that package.  Furthermore, its correct
-functioning depends on compiling LAMMPS with all required packages
-installed that are required by the commands embedded in any KIM
-simulator models used.
-See the "Build package"_Build_package.html doc page for more info.
-
-[Related commands:]
-
-"pair_style kim"_pair_kim.html, "kim_query"_kim_query.html

From ac82aa754b583886e193471bc042635c9c82955c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 23 Jun 2019 13:13:05 -0400
Subject: [PATCH 292/760] correct off-by-one error and simplify code by using
 std::string instead of std::stringstream

---
 src/KIM/kim_init.cpp | 17 +++++++++--------
 1 file changed, 9 insertions(+), 8 deletions(-)

diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index 695db0aa0d..6339f7397e 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -246,7 +246,7 @@ void KimInit::determine_model_type_and_units(char * model_name,
 
     if (*sim_field == "units") {
       kim_SM->GetSimulatorFieldLine(i,0,&sim_value);
-      int len=(*sim_value).length();
+      int len=(*sim_value).length()+1;
       *model_units = new char[len]; strcpy(*model_units,sim_value->c_str());
       break;
     }
@@ -414,15 +414,16 @@ void KimInit::do_variables(char *user_units, char *model_units)
                          (char *)"density"};
 
   if (comm->me == 0) {
-    std::stringstream mesg;
-    mesg << "# Conversion factors from " << from << " to " << to
-         << ":" << std::endl;
-    if (screen) fputs(mesg.str().c_str(),screen);
-    if (logfile) fputs(mesg.str().c_str(),logfile);
+    std::string mesg("# Conversion factors from ");
+    mesg += from;
+    mesg += " to ";
+    mesg += to;
+    mesg += ":\n";
+    if (screen) fputs(mesg.c_str(),screen);
+    if (logfile) fputs(mesg.c_str(),logfile);
   }
 
-  for (int i = 0; i < nunits; i++)
-  {
+  for (int i = 0; i < nunits; i++) {
     var_str = std::string("_u_") + std::string(units[i]);
     args[0] = (char *)var_str.c_str();
     v_unit = variable->find(args[0]);

From c557c7492b4ce0ab90ca80e2ba6c100b9a83c825 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 23 Jun 2019 13:31:12 -0400
Subject: [PATCH 293/760] adapt names of stored properties to code that uses
 fix STORE/KIM

---
 src/KIM/fix_store_kim.cpp | 43 ++++++++++++++++++---------------------
 src/KIM/fix_store_kim.h   |  4 ++--
 2 files changed, 22 insertions(+), 25 deletions(-)

diff --git a/src/KIM/fix_store_kim.cpp b/src/KIM/fix_store_kim.cpp
index 6423a57e18..8209a6d13e 100644
--- a/src/KIM/fix_store_kim.cpp
+++ b/src/KIM/fix_store_kim.cpp
@@ -66,7 +66,7 @@ using namespace FixConst;
 
 FixStoreKIM::FixStoreKIM(LAMMPS *lmp, int narg, char **arg)
   : Fix(lmp, narg, arg), simulator_model(NULL), model_name(NULL),
-    units_from(NULL), units_to(NULL)
+    model_units(NULL), user_units(NULL)
 {
   if (narg != 3) error->all(FLERR,"Illegal fix STORE/KIM command");
 }
@@ -89,16 +89,15 @@ FixStoreKIM::~FixStoreKIM()
     model_name = NULL;
   }
 
-  if (units_from) {
-    char *uf = (char *)units_from;
-    delete[] uf;
-    units_from = NULL;
+  if (model_units) {
+    char *mu = (char *)model_units;
+    delete[] mu;
+    model_units = NULL;
   }
-
-  if (units_to) {
-    char *ut = (char *)units_to;
-    delete[] ut;
-    units_to = NULL;
+  if (user_units) {
+    char *uu = (char *)user_units;
+    delete[] uu;
+    user_units = NULL;
   }
 }
 
@@ -127,19 +126,17 @@ void FixStoreKIM::setptr(const char *name, void *ptr)
       delete[] mn;
     }
     model_name = ptr;
-  } else if (strcmp(name,"units_from") == 0) {
-    if (units_from) {
-      char *uf = (char *)units_from;
-      delete[] uf;
+  } else if (strcmp(name,"model_units") == 0) {
+    if (model_units) {
+      char *mu = (char *)model_units;
+      delete[] mu;
     }
-    units_from = ptr;
-  } else if (strcmp(name,"units_to") == 0) {
-    if (units_to) {
-      char *ut = (char *)units_to;
-      delete[] ut;
+  } else if (strcmp(name,"user_units") == 0) {
+    if (user_units) {
+      char *uu = (char *)user_units;
+      delete[] uu;
     }
-    units_to = ptr;
-  }
+  } else error->all(FLERR,"Unknown property in fix STORE/KIM");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -148,7 +145,7 @@ void *FixStoreKIM::getptr(const char *name)
 {
   if (strcmp(name,"simulator_model") == 0) return simulator_model;
   else if (strcmp(name,"model_name") == 0) return model_name;
-  else if (strcmp(name,"units_from") == 0) return units_from;
-  else if (strcmp(name,"units_to") == 0) return units_to;
+  else if (strcmp(name,"model_units") == 0) return model_units;
+  else if (strcmp(name,"user_units") == 0) return user_units;
   else return NULL;
 }
diff --git a/src/KIM/fix_store_kim.h b/src/KIM/fix_store_kim.h
index 5bca2a3dd0..655be83ad0 100644
--- a/src/KIM/fix_store_kim.h
+++ b/src/KIM/fix_store_kim.h
@@ -80,8 +80,8 @@ class FixStoreKIM : public Fix {
  private:
   void *simulator_model;        // pointer to KIM simulator model class
   void *model_name;             // string of KIM model name
-  void *units_from;             // string of unit conversion origin or NULL
-  void *units_to;               // string of unit conversion target or NULL
+  void *model_units;            // string of unit conversion origin or NULL
+  void *user_units;             // string of unit conversion target or NULL
 };
 
 }

From 065638edba999ab91b078e089b807d58c205b6ae Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 23 Jun 2019 13:31:43 -0400
Subject: [PATCH 294/760] remove unused macro and reformat to closer match
 LAMMPS programming style

---
 src/KIM/kim_init.cpp | 11 ++---------
 1 file changed, 2 insertions(+), 9 deletions(-)

diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index 6339f7397e..0d8849c51c 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -79,10 +79,6 @@ extern "C" {
 #include "KIM_SimulatorModel.hpp"
 //@@@@@
 
-#define SNUM(x)                                                \
-  static_cast<std::ostringstream const &>(std::ostringstream() \
-                                          << std::dec << x).str()
-
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -187,14 +183,11 @@ void KimInit::determine_model_type_and_units(char * model_name,
     model_type = MO;
     KIM_Model_Destroy(&kim_MO);
 
-    if (units_accepted)
-    {
+    if (units_accepted) {
       int len=strlen(user_units);
       *model_units = new char[len]; strcpy(*model_units,user_units);
       return;
-    }
-    else if (unit_conversion_mode)
-    {
+    } else if (unit_conversion_mode) {
       int const num_systems = 5;
       char const * const systems[num_systems]
           = {"metal", "real", "si", "cgs", "electron"};

From 27d1f79fe37e5ba2153590731092997d0bdf9890 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 23 Jun 2019 13:39:12 -0400
Subject: [PATCH 295/760] simplify another case of stringstream to use plain
 std::string

---
 src/KIM/kim_init.cpp | 11 +++++------
 1 file changed, 5 insertions(+), 6 deletions(-)

diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index 0d8849c51c..1ca55d7adc 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -246,12 +246,11 @@ void KimInit::determine_model_type_and_units(char * model_name,
   }
   KIM::SimulatorModel::Destroy(&kim_SM);
 
-  if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0))
-  {
-    std::stringstream mesg;
-    mesg << "Incompatible units for KIM Simulator Model, required units = "
-         << *model_units;
-    error->all(FLERR,mesg.str().c_str());
+  if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0)) {
+    std::string mesg("Incompatible units for KIM Simulator Model, "
+                    "required units = ");
+    mesg += *model_units;
+    error->all(FLERR,mesg.c_str());
   }
 }
 

From c6d0f807b569bdf6ab6e9ed0665ca81d80f1d3d5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 23 Jun 2019 14:13:24 -0400
Subject: [PATCH 296/760] output messages that would otherwise only show up in
 logs only when logs are enable for screen or logfile

---
 src/KIM/kim_init.cpp         | 16 ++++++++--------
 src/KIM/kim_interactions.cpp |  4 ++--
 src/input.h                  |  6 ++++--
 3 files changed, 14 insertions(+), 12 deletions(-)

diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index 1ca55d7adc..ce1b944792 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -363,8 +363,8 @@ void KimInit::kim_init_log_delimiter(std::string const begin_end) const
       mesg =
           "#=== END kim-init ============================================\n\n";
 
-    if (screen) fputs(mesg.c_str(),screen);
-    if (logfile) fputs(mesg.c_str(),logfile);
+    if ((screen) && (input->echo_screen)) fputs(mesg.c_str(),screen);
+    if ((logfile) && (input->echo_log)) fputs(mesg.c_str(),logfile);
   }
 }
 
@@ -411,8 +411,8 @@ void KimInit::do_variables(char *user_units, char *model_units)
     mesg += " to ";
     mesg += to;
     mesg += ":\n";
-    if (screen) fputs(mesg.c_str(),screen);
-    if (logfile) fputs(mesg.c_str(),logfile);
+    if ((screen) && (input->echo_screen)) fputs(mesg.c_str(),screen);
+    if ((logfile) && (input->echo_log)) fputs(mesg.c_str(),logfile);
   }
 
   for (int i = 0; i < nunits; i++) {
@@ -441,12 +441,12 @@ void KimInit::do_variables(char *user_units, char *model_units)
            << " internal "
            << std::setprecision(12) << std::scientific << conversion_factor
            << std::endl;
-      if (screen) fputs(mesg.str().c_str(),screen);
-      if (logfile) fputs(mesg.str().c_str(),logfile);
+      if ((screen) && (input->echo_screen)) fputs(mesg.str().c_str(),screen);
+      if ((logfile) && (input->echo_log)) fputs(mesg.str().c_str(),logfile);
     }
   }
   if (comm->me == 0) {
-    if (screen) fputs("#\n",screen);
-    if (logfile) fputs("#\n",logfile);
+    if ((screen) && (input->echo_screen)) fputs("#\n",screen);
+    if ((logfile) && (input->echo_log)) fputs("#\n",logfile);
   }
 }
diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp
index 491d406ae6..4771272ff8 100644
--- a/src/KIM/kim_interactions.cpp
+++ b/src/KIM/kim_interactions.cpp
@@ -109,8 +109,8 @@ void KimInteractions::kim_interactions_log_delimiter(
       mesg =
           "#=== END kim_interactions ====================================\n\n";
 
-    if (screen) fputs(mesg.c_str(),screen);
-    if (logfile) fputs(mesg.c_str(),logfile);
+    if ((screen) && (input->echo_screen)) fputs(mesg.c_str(),screen);
+    if ((logfile) && (input->echo_log)) fputs(mesg.c_str(),logfile);
   }
 }
 
diff --git a/src/input.h b/src/input.h
index 47ad7779f1..ebd015619c 100644
--- a/src/input.h
+++ b/src/input.h
@@ -25,6 +25,8 @@ class Input : protected Pointers {
   friend class Info;
   friend class Error;
   friend class Deprecated;
+  friend class KimInit;
+  friend class KimInteractions;
 
  public:
   int narg;                    // # of command args
@@ -42,14 +44,14 @@ class Input : protected Pointers {
 
  protected:
   char *command;               // ptr to current command
+  int echo_screen;             // 0 = no, 1 = yes
+  int echo_log;                // 0 = no, 1 = yes
 
  private:
   int me;                      // proc ID
   int maxarg;                  // max # of args in arg
   char *line,*copy,*work;      // input line & copy and work string
   int maxline,maxcopy,maxwork; // max lengths of char strings
-  int echo_screen;             // 0 = no, 1 = yes
-  int echo_log;                // 0 = no, 1 = yes
   int nfile,maxfile;           // current # and max # of open input files
   int label_active;            // 0 = no label, 1 = looking for label
   char *labelstr;              // label string being looked for

From 3b6cc29f64a201f3a9083ed1a62e49e35ef3f46f Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Sun, 23 Jun 2019 20:16:25 +0200
Subject: [PATCH 297/760] Implementation of inner/middle/outer compute methods
 for lj/class2/coul/long

---
 src/CLASS2/pair_lj_class2_coul_long.cpp | 412 +++++++++++++++++++++++-
 src/CLASS2/pair_lj_class2_coul_long.h   |  21 +-
 2 files changed, 416 insertions(+), 17 deletions(-)

diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index 85fe0152e2..7bc67a5afa 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -2,12 +2,10 @@
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
-
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
    certain rights in this software.  This software is distributed under
    the GNU General Public License.
-
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
@@ -20,8 +18,12 @@
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
+#include "neigh_request.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
@@ -42,6 +44,7 @@ using namespace MathConst;
 PairLJClass2CoulLong::PairLJClass2CoulLong(LAMMPS *lmp) : Pair(lmp)
 {
   ewaldflag = pppmflag = 1;
+  respa_enable = 1;
   writedata = 1;
   ftable = NULL;
 }
@@ -196,6 +199,377 @@ void PairLJClass2CoulLong::compute(int eflag, int vflag)
   if (vflag_fdotr) virial_fdotr_compute();
 }
 
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2CoulLong::compute_inner()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
+  double rsw;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
+
+  double cut_out_on = cut_respa[0];
+  double cut_out_off = cut_respa[1];
+
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_out_off_sq) {
+        r2inv = 1.0/rsq;
+        forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv);
+        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul;
+
+        jtype = type[j];
+        if (rsq < cut_ljsq[itype][jtype]) {
+		  rinv = sqrt(r2inv);
+		  r3inv = r2inv*rinv;
+          r6inv = r3inv*r3inv;
+          forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+        } else forcelj = 0.0;
+
+        fpair = (forcecoul + factor_lj*forcelj) * r2inv;
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair  *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2CoulLong::compute_middle()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
+  double rsw;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
+
+  double cut_in_off = cut_respa[0];
+  double cut_in_on = cut_respa[1];
+  double cut_out_on = cut_respa[2];
+  double cut_out_off = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
+        r2inv = 1.0/rsq;
+        forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv);
+        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul;
+
+        jtype = type[j];
+        if (rsq < cut_ljsq[itype][jtype]) {
+		  rinv = sqrt(r2inv);
+		  r3inv = r2inv*rinv;
+          r6inv = r3inv*r3inv;
+          forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+        } else forcelj = 0.0;
+
+        fpair = (forcecoul + factor_lj*forcelj) * r2inv;
+        if (rsq < cut_in_on_sq) {
+          rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+          fpair *= rsw*rsw*(3.0 - 2.0*rsw);
+        }
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2CoulLong::compute_outer(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype,itable;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double fraction,table;
+  double r,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
+  double grij,expm2,prefactor,t,erfc;
+  double rsw;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  double rsq;
+
+  evdwl = ecoul = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  double cut_in_off = cut_respa[2];
+  double cut_in_on = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0/rsq;
+
+        if (rsq < cut_coulsq) {
+          if (!ncoultablebits || rsq <= tabinnersq) {
+            r = sqrt(rsq);
+            grij = g_ewald * r;
+            expm2 = exp(-grij*grij);
+            t = 1.0 / (1.0 + EWALD_P*grij);
+            erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+            prefactor = qqrd2e * qtmp*q[j]/r;
+            forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - 1.0);
+            if (rsq > cut_in_off_sq) {
+              if (rsq < cut_in_on_sq) {
+                rsw = (r - cut_in_off)/cut_in_diff;
+                forcecoul += prefactor*rsw*rsw*(3.0 - 2.0*rsw);
+                if (factor_coul < 1.0)
+                  forcecoul -=
+                    (1.0-factor_coul)*prefactor*rsw*rsw*(3.0 - 2.0*rsw);
+              } else {
+                forcecoul += prefactor;
+                if (factor_coul < 1.0)
+                  forcecoul -= (1.0-factor_coul)*prefactor;
+              }
+            }
+          } else {
+            union_int_float_t rsq_lookup;
+            rsq_lookup.f = rsq;
+            itable = rsq_lookup.i & ncoulmask;
+            itable >>= ncoulshiftbits;
+            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
+            table = ftable[itable] + fraction*dftable[itable];
+            forcecoul = qtmp*q[j] * table;
+            if (factor_coul < 1.0) {
+              table = ctable[itable] + fraction*dctable[itable];
+              prefactor = qtmp*q[j] * table;
+              forcecoul -= (1.0-factor_coul)*prefactor;
+            }
+          }
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype] && rsq > cut_in_off_sq) {
+		  rinv = sqrt(r2inv);
+		  r3inv = r2inv*rinv;
+		  r6inv = r3inv*r3inv;
+          forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+          if (rsq < cut_in_on_sq) {
+            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+            forcelj *= rsw*rsw*(3.0 - 2.0*rsw);
+          }
+        } else forcelj = 0.0;
+
+        fpair = (forcecoul + forcelj) * r2inv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_coulsq) {
+            if (!ncoultablebits || rsq <= tabinnersq) {
+              ecoul = prefactor*erfc;
+              if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+            } else {
+              table = etable[itable] + fraction*detable[itable];
+              ecoul = qtmp*q[j] * table;
+              if (factor_coul < 1.0) {
+                table = ptable[itable] + fraction*dptable[itable];
+                prefactor = qtmp*q[j] * table;
+                ecoul -= (1.0-factor_coul)*prefactor;
+              }
+            }
+          } else ecoul = 0.0;
+
+          if (rsq < cut_ljsq[itype][jtype]) {
+			rinv = sqrt(r2inv);
+			r3inv = r2inv*rinv;
+			r6inv = r3inv*r3inv;
+            evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
+              offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (vflag) {
+          if (rsq < cut_coulsq) {
+            if (!ncoultablebits || rsq <= tabinnersq) {
+              forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+              if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+            } else {
+              table = vtable[itable] + fraction*dvtable[itable];
+              forcecoul = qtmp*q[j] * table;
+              if (factor_coul < 1.0) {
+                table = ptable[itable] + fraction*dptable[itable];
+                prefactor = qtmp*q[j] * table;
+                forcecoul -= (1.0-factor_coul)*prefactor;
+              }
+            }
+          } else forcecoul = 0.0;
+
+          if (rsq <= cut_in_off_sq) {
+            rinv = sqrt(r2inv);
+			r3inv = r2inv*rinv;
+			r6inv = r3inv*r3inv;
+            forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+          } else if (rsq <= cut_in_on_sq) {
+			rinv = sqrt(r2inv);
+			r3inv = r2inv*rinv;
+			r6inv = r3inv*r3inv;
+            forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+          }
+          fpair = (forcecoul + factor_lj*forcelj) * r2inv;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+}
+
 /* ----------------------------------------------------------------------
    allocate all arrays
 ------------------------------------------------------------------------- */
@@ -289,10 +663,33 @@ void PairLJClass2CoulLong::init_style()
   if (!atom->q_flag)
     error->all(FLERR,
                "Pair style lj/class2/coul/long requires atom attribute q");
-
-  neighbor->request(this,instance_me);
+  
+  // request regular or rRESPA neighbor list
+  
+  int irequest;
+  int respa = 0;
+  
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+	if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+  }
+  
+  irequest = neighbor->request(this,instance_me);
+  
+  if (respa >= 1) {
+    neighbor->requests[irequest]->respaouter = 1;
+	neighbor->requests[irequest]->respainner = 1;
+  }
+  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
 
   cut_coulsq = cut_coul * cut_coul;
+  
+  // set rRESPA cutoffs
+  
+  if (strstr(update->integrate_style,"respa") &&
+      ((Respa *) update->integrate)->level_inner >= 0)
+    cut_respa = ((Respa *) update->integrate)->cutoff;
+  else cut_respa = NULL;	
 
   // insure use of KSpace long-range solver, set g_ewald
 
@@ -301,7 +698,7 @@ void PairLJClass2CoulLong::init_style()
   g_ewald = force->kspace->g_ewald;
 
   // setup force tables
-  if (ncoultablebits) init_tables(cut_coul,NULL);
+  if (ncoultablebits) init_tables(cut_coul,cut_respa);
 }
 
 /* ----------------------------------------------------------------------
@@ -341,6 +738,11 @@ double PairLJClass2CoulLong::init_one(int i, int j)
   lj3[j][i] = lj3[i][j];
   lj4[j][i] = lj4[i][j];
   offset[j][i] = offset[i][j];
+  
+  // check interior rRESPA cutoff
+  
+  if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
+    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
 
   // compute I,J contribution to long-range tail correction
   // count total # of atoms of type I and J via Allreduce
diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h
index 202aaaaa43..447191ea1f 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.h
+++ b/src/CLASS2/pair_lj_class2_coul_long.h
@@ -2,12 +2,10 @@
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
-
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
    certain rights in this software.  This software is distributed under
    the GNU General Public License.
-
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
@@ -31,7 +29,7 @@ class PairLJClass2CoulLong : public Pair {
   virtual void compute(int, int);
   virtual void settings(int, char **);
   void coeff(int, char **);
-  virtual void init_style();
+  void init_style();
   virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
@@ -40,6 +38,10 @@ class PairLJClass2CoulLong : public Pair {
   void write_data(FILE *);
   void write_data_all(FILE *);
   double single(int, int, int, int, double, double, double, double &);
+ 
+  void compute_inner();
+  void compute_middle();
+  void compute_outer(int, int);
   void *extract(const char *, int &);
 
  protected:
@@ -49,6 +51,7 @@ class PairLJClass2CoulLong : public Pair {
   double **epsilon,**sigma;
   double **lj1,**lj2,**lj3,**lj4,**offset;
   double g_ewald;
+  double *cut_respa;
 
   virtual void allocate();
 };
@@ -59,23 +62,17 @@ class PairLJClass2CoulLong : public Pair {
 #endif
 
 /* ERROR/WARNING messages:
-
 E: Illegal ... command
-
 Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
-
 E: Incorrect args for pair coefficients
-
 Self-explanatory.  Check the input script or data file.
-
 E: Pair style lj/class2/coul/long requires atom attribute q
-
 The atom style defined does not have this attribute.
-
 E: Pair style requires a KSpace style
-
 No kspace style is defined.
-
+E: Pair cutoff < Respa interior cutoff
+One or more pairwise cutoffs are too short to use with the specified
+rRESPA cutoffs.
 */

From 493269431c354d5177a10acaec2b94c3aed18b67 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 23 Jun 2019 14:16:38 -0400
Subject: [PATCH 298/760] add a few more false positives

---
 doc/utils/sphinx-config/false_positives.txt | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 6a75f0555a..5ea7388cd6 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -570,6 +570,7 @@ Dihedrals
 dihydride
 Dij
 dimdim
+dimensioned
 dimensionality
 dimgray
 dipolar
@@ -599,6 +600,7 @@ Dobson
 Dodds
 dodgerblue
 dof
+doi
 Donadio
 dotc
 Doty
@@ -749,6 +751,7 @@ equilibrating
 equilibration
 Equilibria
 equilization
+Ercolessi
 eradius
 erate
 erc
@@ -2243,6 +2246,7 @@ quati
 quatj
 quatk
 quatw
+queryargs
 Queteschiner
 qw
 qx

From f31faafeec77fafddacf3b716ca7fc7ae37b3bbe Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Sun, 23 Jun 2019 20:18:39 +0200
Subject: [PATCH 299/760] modification in the doc file of lj/class2 style

---
 doc/src/pair_class2.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/pair_class2.txt b/doc/src/pair_class2.txt
index 2d6b325fed..9e25560071 100644
--- a/doc/src/pair_class2.txt
+++ b/doc/src/pair_class2.txt
@@ -155,7 +155,7 @@ All of the lj/class2 pair styles write their information to "binary
 restart files"_restart.html, so pair_style and pair_coeff commands do
 not need to be specified in an input script that reads a restart file.
 
-Only the {lj/class2} pair style support the use of the
+Only the {lj/class2} and {lj/class2/coul/long} pair styles support the use of the
 {inner}, {middle}, and {outer} keywords of the "run_style
 respa"_run_style.html command, meaning the pairwise forces can be
 partitioned by distance at different levels of the rRESPA hierarchy.

From b2ba0550d70d6829fa3b2b40a86025e2faf95a2e Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sun, 23 Jun 2019 13:18:57 -0500
Subject: [PATCH 300/760] Some minor typo fixes in kim_commands.txt

---
 doc/src/kim_commands.txt | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 2e94271763..e51aec5dc7 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -71,7 +71,7 @@ Types of KIM IMs :h4
 
 There are two types of IMs archived in OpenKIM:
 
-The first type is called a {KIM Model}. A KIM Model is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran, Python), which conforms to the KIM Application Programming Interface ("KIM API"_https://openkim.org/kim-api/). A KIM Model will work seamlessly with any simulation code that support the KIM API (including LAMMPS; see "complete list of supported code"_https://openkim.org/projects-using-kim/).
+The first type is called a {KIM Model}. A KIM Model is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran), which conforms to the KIM Application Programming Interface ("KIM API"_https://openkim.org/kim-api/). A KIM Model will work seamlessly with any simulation code that supports the KIM API (including LAMMPS; see "complete list of supported code"_https://openkim.org/projects-using-kim/).
 The second type is called a {KIM Simulator Model} (SM). In this case, the IM is implemented natively within the simulation code ({simulator}), i.e. LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS. :ol
 
 With these two IM types, OpenKIM can archive and test almost all IMs that
@@ -212,13 +212,13 @@ The second and final step in using an OpenKIM IM is to execute the
 {kim_interactions} command. This command must be preceded by a {kim_init}
 command and a "create_box"_create_box.html command,
 which defines the number of atom types {N}.
-The {kim_interaction} command has one argument {typeargs}. This argument
+The {kim_interactions} command has one argument {typeargs}. This argument
 contains a list of {N} chemical species, which defines a mapping between
 atom types in LAMMPS to the available species in the OpenKIM IM.
 
 For example, consider an OpenKIM IM that supports Si and C species.
 If the LAMMPS simulation has four atom types, where the first three are Si,
-and the fourth is C, the following {kim_interaction} command would be used:
+and the fourth is C, the following {kim_interactions} command would be used:
 
 kim_interactions Si Si Si C
 :pre
@@ -376,4 +376,3 @@ doi: "https://doi.org/10.1007/s11837-011-0102-6"_https://doi.org/10.1007/s11837-
 :link(kim-api)
 [(Elliott)] Elliott, Tadmor and Bernstein, "https://openkim.org/kim-api"_https://openkim.org/kim-api (2011)
 doi: "https://doi.org/10.25950/FF8F563A"_https://doi.org/10.25950/FF8F563A
-

From e42e1e64a894e7b52c3c75a8b830918819cfdafa Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@umn.edu>
Date: Sun, 23 Jun 2019 14:50:52 -0500
Subject: [PATCH 301/760] Added explanation on Model and SM pages

---
 doc/src/kim_commands.txt | 18 ++++++++++++++++++
 1 file changed, 18 insertions(+)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index e51aec5dc7..5a50a76879 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -90,6 +90,24 @@ By convention SM prefixes begin with {Sim_} to readily identify them.
 SW_StillingerWeber_1985_Si__MO_405512056662_005
 Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 :pre
 
+Each OpenKIM IM has a dedicated page on "OpenKIM"_https://openkim.org
+providing all the information on the IM including a title, description,
+authorship and citation information, test and verification check results,
+visualizations of results, a wiki with documentation and user comments, and
+access to raw files, and other information.
+This is referred to as the "Model Page" or "SM Page".
+The URL for such a page is constructed from the
+"extended KIM ID"_https://openkim.org/about-kim-ids/ of the IM:
+
+https://openkim.org/id/extended_KIM_ID
+:pre
+
+For example for the Stillinger-Weber potential
+listed above the Model Page is located at:
+
+"https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005"_https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005
+:pre
+
 NOTE: It is also possible to locally install IMs not archived in OpenKIM,
 in which case their names do not have to conform to the KIM ID format.
 

From 171d74f2f277896ee7e45a85d5aac775d0a06e3a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 23 Jun 2019 16:43:54 -0400
Subject: [PATCH 302/760] remove class member name clashes. Pointers contains
 `infile` so we rename other uses to `inpfile`

---
 src/MISC/fix_orient_bcc.cpp   | 16 ++++++-------
 src/MISC/fix_orient_fcc.cpp   | 16 ++++++-------
 src/REPLICA/neb.cpp           |  8 +++----
 src/REPLICA/neb.h             |  2 +-
 src/RIGID/fix_rigid.cpp       | 42 +++++++++++++++++------------------
 src/RIGID/fix_rigid.h         |  4 ++--
 src/RIGID/fix_rigid_small.cpp | 42 +++++++++++++++++------------------
 src/RIGID/fix_rigid_small.h   |  4 ++--
 src/SPIN/neb_spin.cpp         |  8 +++----
 src/SPIN/neb_spin.h           |  2 +-
 src/read_restart.cpp          | 28 +++++++++++------------
 11 files changed, 86 insertions(+), 86 deletions(-)

diff --git a/src/MISC/fix_orient_bcc.cpp b/src/MISC/fix_orient_bcc.cpp
index c614577933..02cce5a014 100644
--- a/src/MISC/fix_orient_bcc.cpp
+++ b/src/MISC/fix_orient_bcc.cpp
@@ -115,25 +115,25 @@ FixOrientBCC::FixOrientBCC(LAMMPS *lmp, int narg, char **arg) :
     char *result;
     int count;
 
-    FILE *infile = fopen(xifilename,"r");
-    if (infile == NULL) error->one(FLERR,"Fix orient/bcc file open failed");
+    FILE *inpfile = fopen(xifilename,"r");
+    if (inpfile == NULL) error->one(FLERR,"Fix orient/bcc file open failed");
     for (int i = 0; i < 4; i++) {
-      result = fgets(line,IMGMAX,infile);
+      result = fgets(line,IMGMAX,inpfile);
       if (!result) error->one(FLERR,"Fix orient/bcc file read failed");
       count = sscanf(line,"%lg %lg %lg",&Rxi[i][0],&Rxi[i][1],&Rxi[i][2]);
       if (count != 3) error->one(FLERR,"Fix orient/bcc file read failed");
     }
-    fclose(infile);
+    fclose(inpfile);
 
-    infile = fopen(chifilename,"r");
-    if (infile == NULL) error->one(FLERR,"Fix orient/bcc file open failed");
+    inpfile = fopen(chifilename,"r");
+    if (inpfile == NULL) error->one(FLERR,"Fix orient/bcc file open failed");
     for (int i = 0; i < 4; i++) {
-      result = fgets(line,IMGMAX,infile);
+      result = fgets(line,IMGMAX,inpfile);
       if (!result) error->one(FLERR,"Fix orient/bcc file read failed");
       count = sscanf(line,"%lg %lg %lg",&Rchi[i][0],&Rchi[i][1],&Rchi[i][2]);
       if (count != 3) error->one(FLERR,"Fix orient/bcc file read failed");
     }
-    fclose(infile);
+    fclose(inpfile);
   }
 
   MPI_Bcast(&Rxi[0][0],18,MPI_DOUBLE,0,world);
diff --git a/src/MISC/fix_orient_fcc.cpp b/src/MISC/fix_orient_fcc.cpp
index 5b394adde7..fc827ceb8f 100644
--- a/src/MISC/fix_orient_fcc.cpp
+++ b/src/MISC/fix_orient_fcc.cpp
@@ -113,25 +113,25 @@ FixOrientFCC::FixOrientFCC(LAMMPS *lmp, int narg, char **arg) :
     char *result;
     int count;
 
-    FILE *infile = fopen(xifilename,"r");
-    if (infile == NULL) error->one(FLERR,"Fix orient/fcc file open failed");
+    FILE *inpfile = fopen(xifilename,"r");
+    if (inpfile == NULL) error->one(FLERR,"Fix orient/fcc file open failed");
     for (int i = 0; i < 6; i++) {
-      result = fgets(line,IMGMAX,infile);
+      result = fgets(line,IMGMAX,inpfile);
       if (!result) error->one(FLERR,"Fix orient/fcc file read failed");
       count = sscanf(line,"%lg %lg %lg",&Rxi[i][0],&Rxi[i][1],&Rxi[i][2]);
       if (count != 3) error->one(FLERR,"Fix orient/fcc file read failed");
     }
-    fclose(infile);
+    fclose(inpfile);
 
-    infile = fopen(chifilename,"r");
-    if (infile == NULL) error->one(FLERR,"Fix orient/fcc file open failed");
+    inpfile = fopen(chifilename,"r");
+    if (inpfile == NULL) error->one(FLERR,"Fix orient/fcc file open failed");
     for (int i = 0; i < 6; i++) {
-      result = fgets(line,IMGMAX,infile);
+      result = fgets(line,IMGMAX,inpfile);
       if (!result) error->one(FLERR,"Fix orient/fcc file read failed");
       count = sscanf(line,"%lg %lg %lg",&Rchi[i][0],&Rchi[i][1],&Rchi[i][2]);
       if (count != 3) error->one(FLERR,"Fix orient/fcc file read failed");
     }
-    fclose(infile);
+    fclose(inpfile);
   }
 
   MPI_Bcast(&Rxi[0][0],18,MPI_DOUBLE,0,world);
diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp
index 3963379356..6b68c52dbb 100644
--- a/src/REPLICA/neb.cpp
+++ b/src/REPLICA/neb.cpp
@@ -146,12 +146,12 @@ void NEB::command(int narg, char **arg)
 
   if (strcmp(arg[5],"final") == 0) {
     if (narg != 7 && narg !=8) error->universe_all(FLERR,"Illegal NEB command");
-    infile = arg[6];
-    readfile(infile,0);
+    inpfile = arg[6];
+    readfile(inpfile,0);
   } else if (strcmp(arg[5],"each") == 0) {
     if (narg != 7 && narg !=8) error->universe_all(FLERR,"Illegal NEB command");
-    infile = arg[6];
-    readfile(infile,1);
+    inpfile = arg[6];
+    readfile(inpfile,1);
   } else if (strcmp(arg[5],"none") == 0) {
     if (narg != 6 && narg !=7) error->universe_all(FLERR,"Illegal NEB command");
   } else error->universe_all(FLERR,"Illegal NEB command");
diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h
index 9453c3c43b..f585a0c8a7 100644
--- a/src/REPLICA/neb.h
+++ b/src/REPLICA/neb.h
@@ -47,7 +47,7 @@ class NEB : protected Pointers {
   double ftol;                 // force tolerance convergence criterion
   int n1steps, n2steps;        // number of steps in stage 1 and 2
   int nevery;                  // output interval
-  char *infile;                // name of file containing final state
+  char *inpfile;                // name of file containing final state
 
   class FixNEB *fneb;
   int numall;                  // per-replica dimension of array all
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 8fa43b89ce..abb669bc02 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -59,7 +59,7 @@ enum{ISO,ANISO,TRICLINIC};
 
 FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg), step_respa(NULL),
-  infile(NULL), nrigid(NULL), mol2body(NULL), body2mol(NULL),
+  inpfile(NULL), nrigid(NULL), mol2body(NULL), body2mol(NULL),
   body(NULL), displace(NULL), masstotal(NULL), xcm(NULL),
   vcm(NULL), fcm(NULL), inertia(NULL), ex_space(NULL),
   ey_space(NULL), ez_space(NULL), angmom(NULL), omega(NULL),
@@ -327,7 +327,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
   t_iter = 1;
   t_order = 3;
   p_chain = 10;
-  infile = NULL;
+  inpfile = NULL;
 
   pcouple = NONE;
   pstyle = ANISO;
@@ -546,12 +546,12 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
       p_chain = force->inumeric(FLERR,arg[iarg+1]);
       iarg += 2;
 
-    } else if (strcmp(arg[iarg],"infile") == 0) {
+    } else if (strcmp(arg[iarg],"inpfile") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid command");
-      delete [] infile;
+      delete [] inpfile;
       int n = strlen(arg[iarg+1]) + 1;
-      infile = new char[n];
-      strcpy(infile,arg[iarg+1]);
+      inpfile = new char[n];
+      strcpy(inpfile,arg[iarg+1]);
       restart_file = 1;
       reinitflag = 0;
       iarg += 2;
@@ -649,7 +649,7 @@ FixRigid::~FixRigid()
   atom->delete_callback(id,0);
 
   delete random;
-  delete [] infile;
+  delete [] inpfile;
   memory->destroy(mol2body);
   memory->destroy(body2mol);
 
@@ -760,14 +760,14 @@ void FixRigid::init()
   // setup rigid bodies, using current atom info. if reinitflag is not set,
   // do the initialization only once, b/c properties may not be re-computable
   // especially if overlapping particles.
-  //   do not do dynamic init if read body properties from infile.
-  // this is b/c the infile defines the static and dynamic properties and may
+  //   do not do dynamic init if read body properties from inpfile.
+  // this is b/c the inpfile defines the static and dynamic properties and may
   // not be computable if contain overlapping particles.
-  //   setup_bodies_static() reads infile itself
+  //   setup_bodies_static() reads inpfile itself
 
   if (reinitflag || !setupflag) {
     setup_bodies_static();
-    if (!infile) setup_bodies_dynamic();
+    if (!inpfile) setup_bodies_dynamic();
     setupflag = 1;
   }
 
@@ -1640,7 +1640,7 @@ void FixRigid::set_v()
    sets extended flags, masstotal, center-of-mass
    sets Cartesian and diagonalized inertia tensor
    sets body image flags
-   may read some properties from infile
+   may read some properties from inpfile
 ------------------------------------------------------------------------- */
 
 void FixRigid::setup_bodies_static()
@@ -1791,7 +1791,7 @@ void FixRigid::setup_bodies_static()
     xcm[ibody][2] = all[ibody][2]/masstotal[ibody];
   }
 
-  // set vcm, angmom = 0.0 in case infile is used
+  // set vcm, angmom = 0.0 in case inpfile is used
   // and doesn't overwrite all body's values
   // since setup_bodies_dynamic() will not be called
 
@@ -1810,7 +1810,7 @@ void FixRigid::setup_bodies_static()
   // inbody[i] = 0/1 if Ith rigid body is initialized by file
 
   int *inbody;
-  if (infile) {
+  if (inpfile) {
     memory->create(inbody,nbody,"rigid:inbody");
     for (ibody = 0; ibody < nbody; ibody++) inbody[ibody] = 0;
     readfile(0,masstotal,xcm,vcm,angmom,imagebody,inbody);
@@ -1918,7 +1918,7 @@ void FixRigid::setup_bodies_static()
 
   // overwrite Cartesian inertia tensor with file values
 
-  if (infile) readfile(1,NULL,all,NULL,NULL,NULL,inbody);
+  if (inpfile) readfile(1,NULL,all,NULL,NULL,NULL,inbody);
 
   // diagonalize inertia tensor for each body via Jacobi rotations
   // inertia = 3 eigenvalues = principal moments of inertia
@@ -2116,11 +2116,11 @@ void FixRigid::setup_bodies_static()
   MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world);
 
   // error check that re-computed moments of inertia match diagonalized ones
-  // do not do test for bodies with params read from infile
+  // do not do test for bodies with params read from inpfile
 
   double norm;
   for (ibody = 0; ibody < nbody; ibody++) {
-    if (infile && inbody[ibody]) continue;
+    if (inpfile && inbody[ibody]) continue;
     if (inertia[ibody][0] == 0.0) {
       if (fabs(all[ibody][0]) > TOLERANCE)
         error->all(FLERR,"Fix rigid: Bad principal moments");
@@ -2149,7 +2149,7 @@ void FixRigid::setup_bodies_static()
       error->all(FLERR,"Fix rigid: Bad principal moments");
   }
 
-  if (infile) memory->destroy(inbody);
+  if (inpfile) memory->destroy(inbody);
 }
 
 /* ----------------------------------------------------------------------
@@ -2268,10 +2268,10 @@ void FixRigid::readfile(int which, double *vec,
   char line[MAXLINE];
 
   if (me == 0) {
-    fp = fopen(infile,"r");
+    fp = fopen(inpfile,"r");
     if (fp == NULL) {
       char str[128];
-      snprintf(str,128,"Cannot open fix rigid infile %s",infile);
+      snprintf(str,128,"Cannot open fix rigid inpfile %s",inpfile);
       error->one(FLERR,str);
     }
 
@@ -2371,7 +2371,7 @@ void FixRigid::readfile(int which, double *vec,
 
 /* ----------------------------------------------------------------------
    write out restart info for mass, COM, inertia tensor, image flags to file
-   identical format to infile option, so info can be read in when restarting
+   identical format to inpfile option, so info can be read in when restarting
    only proc 0 writes list of global bodies to file
 ------------------------------------------------------------------------- */
 
diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h
index 507e4c7553..d9d7b07ce8 100644
--- a/src/RIGID/fix_rigid.h
+++ b/src/RIGID/fix_rigid.h
@@ -67,7 +67,7 @@ class FixRigid : public Fix {
   int triclinic;
   double MINUSPI,TWOPI;
 
-  char *infile;             // file to read rigid body attributes from
+  char *inpfile;             // file to read rigid body attributes from
   int rstyle;               // SINGLE,MOLECULE,GROUP
   int setupflag;            // 1 if body properties are setup, else 0
   int earlyflag;            // 1 if forces/torques computed at post_force()
@@ -261,7 +261,7 @@ E: Fix rigid: Bad principal moments
 The principal moments of inertia computed for a rigid body
 are not within the required tolerances.
 
-E: Cannot open fix rigid infile %s
+E: Cannot open fix rigid inpfile %s
 
 The specified file cannot be opened.  Check that the path and name are
 correct.
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 54fb83f0aa..dedd71c98d 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -70,7 +70,7 @@ enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF};
 
 FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg), step_respa(NULL),
-  infile(NULL), body(NULL), bodyown(NULL), bodytag(NULL), atom2body(NULL),
+  inpfile(NULL), body(NULL), bodyown(NULL), bodytag(NULL), atom2body(NULL),
   xcmimage(NULL), displace(NULL), eflags(NULL), orient(NULL), dorient(NULL),
   avec_ellipsoid(NULL), avec_line(NULL), avec_tri(NULL), counts(NULL),
   itensor(NULL), mass_body(NULL), langextra(NULL), random(NULL),
@@ -191,7 +191,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
 
   int seed;
   langflag = 0;
-  infile = NULL;
+  inpfile = NULL;
   onemols = NULL;
   reinitflag = 1;
 
@@ -232,12 +232,12 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
       if (seed <= 0) error->all(FLERR,"Illegal fix rigid/small command");
       iarg += 5;
 
-    } else if (strcmp(arg[iarg],"infile") == 0) {
+    } else if (strcmp(arg[iarg],"inpfile") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
-      delete [] infile;
+      delete [] inpfile;
       int n = strlen(arg[iarg+1]) + 1;
-      infile = new char[n];
-      strcpy(infile,arg[iarg+1]);
+      inpfile = new char[n];
+      strcpy(inpfile,arg[iarg+1]);
       restart_file = 1;
       reinitflag = 0;
       iarg += 2;
@@ -546,7 +546,7 @@ FixRigidSmall::~FixRigidSmall()
   memory->destroy(dorient);
 
   delete random;
-  delete [] infile;
+  delete [] inpfile;
 
   memory->destroy(langextra);
   memory->destroy(mass_body);
@@ -622,10 +622,10 @@ void FixRigidSmall::init()
    if reinitflag is not set, do the initialization only once, b/c properties
    may not be re-computable especially if overlapping particles or bodies
    are inserted from mol template.
-     do not do dynamic init if read body properties from infile. this
-   is b/c the infile defines the static and dynamic properties and may not
+     do not do dynamic init if read body properties from inpfile. this
+   is b/c the inpfile defines the static and dynamic properties and may not
    be computable if contain overlapping particles setup_bodies_static()
-   reads infile itself.
+   reads inpfile itself.
      cannot do this until now, b/c requires comm->setup() to have setup stencil
    invoke pre_neighbor() to insure body xcmimage flags are reset
      needed if Verlet::setup::pbc() has remapped/migrated atoms for 2nd run
@@ -638,7 +638,7 @@ void FixRigidSmall::setup_pre_neighbor()
     setup_bodies_static();
   else pre_neighbor();
 
-  if ((reinitflag || !setupflag) && !infile)
+  if ((reinitflag || !setupflag) && !inpfile)
     setup_bodies_dynamic();
 
   setupflag = 1;
@@ -1775,7 +1775,7 @@ int FixRigidSmall::rendezvous_body(int n, char *inbuf,
    sets extended flags, masstotal, center-of-mass
    sets Cartesian and diagonalized inertia tensor
    sets body image flags
-   may read some properties from infile
+   may read some properties from inpfile
 ------------------------------------------------------------------------- */
 
 void FixRigidSmall::setup_bodies_static()
@@ -1932,7 +1932,7 @@ void FixRigidSmall::setup_bodies_static()
     xcm[2] /= body[ibody].mass;
   }
 
-  // set vcm, angmom = 0.0 in case infile is used
+  // set vcm, angmom = 0.0 in case inpfile is used
   // and doesn't overwrite all body's values
   // since setup_bodies_dynamic() will not be called
 
@@ -1955,7 +1955,7 @@ void FixRigidSmall::setup_bodies_static()
   // inbody[i] = 0/1 if Ith rigid body is initialized by file
 
   int *inbody;
-  if (infile) {
+  if (inpfile) {
     memory->create(inbody,nlocal_body,"rigid/small:inbody");
     for (ibody = 0; ibody < nlocal_body; ibody++) inbody[ibody] = 0;
     readfile(0,NULL,inbody);
@@ -2058,7 +2058,7 @@ void FixRigidSmall::setup_bodies_static()
 
   // overwrite Cartesian inertia tensor with file values
 
-  if (infile) readfile(1,itensor,inbody);
+  if (inpfile) readfile(1,itensor,inbody);
 
   // diagonalize inertia tensor for each body via Jacobi rotations
   // inertia = 3 eigenvalues = principal moments of inertia
@@ -2257,11 +2257,11 @@ void FixRigidSmall::setup_bodies_static()
   comm->reverse_comm_fix(this,6);
 
   // error check that re-computed moments of inertia match diagonalized ones
-  // do not do test for bodies with params read from infile
+  // do not do test for bodies with params read from inpfile
 
   double norm;
   for (ibody = 0; ibody < nlocal_body; ibody++) {
-    if (infile && inbody[ibody]) continue;
+    if (inpfile && inbody[ibody]) continue;
     inertia = body[ibody].inertia;
 
     if (inertia[0] == 0.0) {
@@ -2295,7 +2295,7 @@ void FixRigidSmall::setup_bodies_static()
   // clean up
 
   memory->destroy(itensor);
-  if (infile) memory->destroy(inbody);
+  if (inpfile) memory->destroy(inbody);
 }
 
 /* ----------------------------------------------------------------------
@@ -2437,10 +2437,10 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody)
   // open file and read header
 
   if (me == 0) {
-    fp = fopen(infile,"r");
+    fp = fopen(inpfile,"r");
     if (fp == NULL) {
       char str[128];
-      snprintf(str,128,"Cannot open fix rigid/small infile %s",infile);
+      snprintf(str,128,"Cannot open fix rigid/small inpfile %s",inpfile);
       error->one(FLERR,str);
     }
 
@@ -2538,7 +2538,7 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody)
 
 /* ----------------------------------------------------------------------
    write out restart info for mass, COM, inertia tensor to file
-   identical format to infile option, so info can be read in when restarting
+   identical format to inpfile option, so info can be read in when restarting
    each proc contributes info for rigid bodies it owns
 ------------------------------------------------------------------------- */
 
diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h
index b5a3d5208d..6dae443d1c 100644
--- a/src/RIGID/fix_rigid_small.h
+++ b/src/RIGID/fix_rigid_small.h
@@ -74,7 +74,7 @@ class FixRigidSmall : public Fix {
   int triclinic;
   double MINUSPI,TWOPI;
 
-  char *infile;             // file to read rigid body attributes from
+  char *inpfile;             // file to read rigid body attributes from
   int setupflag;            // 1 if body properties are setup, else 0
   int earlyflag;            // 1 if forces/torques are computed at post_force()
   int commflag;             // various modes of forward/reverse comm
@@ -318,7 +318,7 @@ E: Fix rigid: Bad principal moments
 The principal moments of inertia computed for a rigid body
 are not within the required tolerances.
 
-E: Cannot open fix rigid/small infile %s
+E: Cannot open fix rigid/small inpfile %s
 
 The specified file cannot be opened.  Check that the path and name are
 correct.
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index 126cfb09e3..46a0541488 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -139,12 +139,12 @@ void NEBSpin::command(int narg, char **arg)
 
   if (strcmp(arg[5],"final") == 0) {
     if (narg != 7 && narg !=8) error->universe_all(FLERR,"Illegal NEBSpin command");
-    infile = arg[6];
-    readfile(infile,0);
+    inpfile = arg[6];
+    readfile(inpfile,0);
   } else if (strcmp(arg[5],"each") == 0) {
     if (narg != 7 && narg !=8) error->universe_all(FLERR,"Illegal NEBSpin command");
-    infile = arg[6];
-    readfile(infile,1);
+    inpfile = arg[6];
+    readfile(inpfile,1);
   } else if (strcmp(arg[5],"none") == 0) {
     if (narg != 6 && narg !=7) error->universe_all(FLERR,"Illegal NEBSpin command");
   } else error->universe_all(FLERR,"Illegal NEBSpin command");
diff --git a/src/SPIN/neb_spin.h b/src/SPIN/neb_spin.h
index 5acd034e95..c128eaffa4 100644
--- a/src/SPIN/neb_spin.h
+++ b/src/SPIN/neb_spin.h
@@ -46,7 +46,7 @@ class NEBSpin : protected Pointers {
   double ttol;                 // torque tolerance convergence criterion
   int n1steps, n2steps;        // number of steps in stage 1 and 2
   int nevery;                  // output interval
-  char *infile;                // name of file containing final state
+  char *inpfile;                // name of file containing final state
 
   class FixNEBSpin *fneb;
   int numall;                  // per-replica dimension of array all
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index 5aa4622a67..6e156da837 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -580,32 +580,32 @@ void ReadRestart::command(int narg, char **arg)
 }
 
 /* ----------------------------------------------------------------------
-   infile contains a "*"
-   search for all files which match the infile pattern
+   inpfile contains a "*"
+   search for all files which match the inpfile pattern
    replace "*" with latest timestep value to create outfile name
    search dir referenced by initial pathname of file
-   if infile also contains "%", use "base" when searching directory
+   if inpfile also contains "%", use "base" when searching directory
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-void ReadRestart::file_search(char *infile, char *outfile)
+void ReadRestart::file_search(char *inpfile, char *outfile)
 {
   char *ptr;
 
-  // separate infile into dir + filename
+  // separate inpfile into dir + filename
 
-  char *dirname = new char[strlen(infile) + 1];
-  char *filename = new char[strlen(infile) + 1];
+  char *dirname = new char[strlen(inpfile) + 1];
+  char *filename = new char[strlen(inpfile) + 1];
 
-  if (strchr(infile,'/')) {
-    ptr = strrchr(infile,'/');
+  if (strchr(inpfile,'/')) {
+    ptr = strrchr(inpfile,'/');
     *ptr = '\0';
-    strcpy(dirname,infile);
+    strcpy(dirname,inpfile);
     strcpy(filename,ptr+1);
     *ptr = '/';
   } else {
     strcpy(dirname,"./");
-    strcpy(filename,infile);
+    strcpy(filename,inpfile);
   }
 
   // if filename contains "%" replace "%" with "base"
@@ -651,11 +651,11 @@ void ReadRestart::file_search(char *infile, char *outfile)
   if (maxnum < 0) error->one(FLERR,"Found no restart file matching pattern");
 
   // create outfile with maxint substituted for "*"
-  // use original infile, not pattern, since need to retain "%" in filename
+  // use original inpfile, not pattern, since need to retain "%" in filename
 
-  ptr = strchr(infile,'*');
+  ptr = strchr(inpfile,'*');
   *ptr = '\0';
-  sprintf(outfile,"%s" BIGINT_FORMAT "%s",infile,maxnum,ptr+1);
+  sprintf(outfile,"%s" BIGINT_FORMAT "%s",inpfile,maxnum,ptr+1);
   *ptr = '*';
 
   // clean up

From 36649f0534d3b20211953c1dbecedc33e7dd3857 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 23 Jun 2019 16:47:12 -0400
Subject: [PATCH 303/760] add workaround for handline include files

---
 src/input.cpp | 7 +++++++
 src/input.h   | 1 +
 2 files changed, 8 insertions(+)

diff --git a/src/input.cpp b/src/input.cpp
index f88c8ca0c0..dd445b10f3 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -77,6 +77,7 @@ Input::Input(LAMMPS *lmp, int argc, char **argv) : Pointers(lmp)
 
   echo_screen = 0;
   echo_log = 1;
+  eof_return = 0;
 
   label_active = 0;
   labelstr = NULL;
@@ -205,6 +206,7 @@ void Input::file()
     MPI_Bcast(&n,1,MPI_INT,0,world);
     if (n == 0) {
       if (label_active) error->all(FLERR,"Label wasn't found in input script");
+      if (eof_return) break;
       if (me == 0) {
         if (infile != stdin) {
           fclose(infile);
@@ -1051,6 +1053,11 @@ void Input::include()
       error->one(FLERR,str);
     }
     infiles[nfile++] = infile;
+    eof_return = 1;
+    file();
+    eof_return = 0;
+    nfile--;
+    infile = infiles[nfile-1];
   }
 }
 
diff --git a/src/input.h b/src/input.h
index ebd015619c..7fb125ffb5 100644
--- a/src/input.h
+++ b/src/input.h
@@ -46,6 +46,7 @@ class Input : protected Pointers {
   char *command;               // ptr to current command
   int echo_screen;             // 0 = no, 1 = yes
   int echo_log;                // 0 = no, 1 = yes
+  int eof_return;              // if 1: at EOF return from parsing in file()
 
  private:
   int me;                      // proc ID

From bfe6cc29e81b84c6dada9bc9cbd942b3d0a21c93 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 23 Jun 2019 17:52:43 -0400
Subject: [PATCH 304/760] fix bug of not storing pointers

---
 src/KIM/fix_store_kim.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/KIM/fix_store_kim.cpp b/src/KIM/fix_store_kim.cpp
index 8209a6d13e..c9a99acca9 100644
--- a/src/KIM/fix_store_kim.cpp
+++ b/src/KIM/fix_store_kim.cpp
@@ -131,11 +131,13 @@ void FixStoreKIM::setptr(const char *name, void *ptr)
       char *mu = (char *)model_units;
       delete[] mu;
     }
+    model_units = ptr;
   } else if (strcmp(name,"user_units") == 0) {
     if (user_units) {
       char *uu = (char *)user_units;
       delete[] uu;
     }
+    user_units = ptr;
   } else error->all(FLERR,"Unknown property in fix STORE/KIM");
 }
 

From 6d54cf6a07d38d97be5157d4977ea831c10d9f48 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 23 Jun 2019 17:53:12 -0400
Subject: [PATCH 305/760] programming style changes

---
 src/KIM/kim_init.cpp | 39 +++++++++++++++------------------------
 1 file changed, 15 insertions(+), 24 deletions(-)

diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index ce1b944792..080e3dac3f 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -90,10 +90,10 @@ void KimInit::command(int narg, char **arg)
   if (domain->box_exist)
     error->all(FLERR,"Must use 'kim_init' command before "
                      "simulation box is defined");
-  int len0 = strlen(arg[0])+1;
-  int len1 = strlen(arg[1])+1;
-  char *model_name = new char[len0]; strcpy(model_name,arg[0]);
-  char *user_units = new char[len1]; strcpy(user_units,arg[1]);
+  char *model_name = new char[strlen(arg[0])+1];
+  strcpy(model_name,arg[0]);
+  char *user_units = new char[strlen(arg[1])+1];
+  strcpy(user_units,arg[1]);
   if (narg == 3) {
     if (strcmp(arg[2],"unit_conversion_mode")==0) unit_conversion_mode = true;
     else { error->all(FLERR,"Illegal kim_init command"); }
@@ -178,21 +178,19 @@ void KimInit::determine_model_type_and_units(char * model_name,
                                    &units_accepted,
                                    &kim_MO);
 
-  if (!kim_error)  // model is an MO
-  {
+  if (!kim_error) { // model is an MO
     model_type = MO;
     KIM_Model_Destroy(&kim_MO);
 
     if (units_accepted) {
-      int len=strlen(user_units);
-      *model_units = new char[len]; strcpy(*model_units,user_units);
+      *model_units = new char[strlen(user_units)+1];
+      strcpy(*model_units,user_units);
       return;
     } else if (unit_conversion_mode) {
       int const num_systems = 5;
       char const * const systems[num_systems]
           = {"metal", "real", "si", "cgs", "electron"};
-      for (int i=0; i < num_systems; ++i)
-      {
+      for (int i=0; i < num_systems; ++i) {
         get_kim_unit_names(systems[i], lengthUnit, energyUnit,
                            chargeUnit, temperatureUnit, timeUnit, error);
         kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased,
@@ -205,17 +203,13 @@ void KimInit::determine_model_type_and_units(char * model_name,
                                      &units_accepted,
                                      &kim_MO);
         KIM_Model_Destroy(&kim_MO);
-        if (units_accepted)
-        {
-          int len=strlen(systems[i]);
-          *model_units = new char[len]; strcpy(*model_units,systems[i]);
+        if (units_accepted) {
+          *model_units = new char[strlen(systems[i])+1];
+          strcpy(*model_units,systems[i]);
           return;
         }
-      }
-      error->all(FLERR,"KIM Model does not support any lammps unit system");
-    }
-    else
-    {
+      } error->all(FLERR,"KIM Model does not support any lammps unit system");
+    } else {
       error->all(FLERR,"KIM Model does not support the requested unit system");
     }
   }
@@ -223,9 +217,7 @@ void KimInit::determine_model_type_and_units(char * model_name,
   KIM::SimulatorModel * kim_SM;
   kim_error = KIM::SimulatorModel::Create(model_name, &kim_SM);
   if (kim_error)
-  {
     error->all(FLERR,"KIM model name not found");
-  }
   model_type = SM;
 
   int sim_fields;
@@ -257,7 +249,7 @@ void KimInit::determine_model_type_and_units(char * model_name,
 
 /* ---------------------------------------------------------------------- */
 
-void KimInit::do_init(char *model_name, char *user_units, char* model_units)
+void KimInit::do_init(char *model_name, char *user_units, char *model_units)
 {
   // create storage proxy fix. delete existing fix, if needed.
 
@@ -322,8 +314,7 @@ void KimInit::do_init(char *model_name, char *user_units, char* model_units)
   cmd += model_units;
   input->one(cmd.c_str());
 
-  if (model_type == SM)
-  {
+  if (model_type == SM) {
     int sim_fields, sim_lines;
     const std::string *sim_field, *sim_value;
     simulatorModel->GetNumberOfSimulatorFields(&sim_fields);

From d10fdda6765c6cbe905509bf3eae7888cadb00ad Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 23 Jun 2019 17:53:52 -0400
Subject: [PATCH 306/760] simplify nested include file handling

---
 src/input.cpp | 17 ++---------------
 src/input.h   |  1 -
 2 files changed, 2 insertions(+), 16 deletions(-)

diff --git a/src/input.cpp b/src/input.cpp
index dd445b10f3..268be5b774 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -77,7 +77,6 @@ Input::Input(LAMMPS *lmp, int argc, char **argv) : Pointers(lmp)
 
   echo_screen = 0;
   echo_log = 1;
-  eof_return = 0;
 
   label_active = 0;
   labelstr = NULL;
@@ -206,18 +205,7 @@ void Input::file()
     MPI_Bcast(&n,1,MPI_INT,0,world);
     if (n == 0) {
       if (label_active) error->all(FLERR,"Label wasn't found in input script");
-      if (eof_return) break;
-      if (me == 0) {
-        if (infile != stdin) {
-          fclose(infile);
-          infile = NULL;
-        }
-        nfile--;
-      }
-      MPI_Bcast(&nfile,1,MPI_INT,0,world);
-      if (nfile == 0) break;
-      if (me == 0) infile = infiles[nfile-1];
-      continue;
+      break;
     }
 
     if (n > maxline) reallocate(line,maxline,n);
@@ -1053,9 +1041,8 @@ void Input::include()
       error->one(FLERR,str);
     }
     infiles[nfile++] = infile;
-    eof_return = 1;
     file();
-    eof_return = 0;
+    fclose(infile);
     nfile--;
     infile = infiles[nfile-1];
   }
diff --git a/src/input.h b/src/input.h
index 7fb125ffb5..ebd015619c 100644
--- a/src/input.h
+++ b/src/input.h
@@ -46,7 +46,6 @@ class Input : protected Pointers {
   char *command;               // ptr to current command
   int echo_screen;             // 0 = no, 1 = yes
   int echo_log;                // 0 = no, 1 = yes
-  int eof_return;              // if 1: at EOF return from parsing in file()
 
  private:
   int me;                      // proc ID

From b5d4cf4bfdff3b33a76198bcdb070798bbe908ab Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@umn.edu>
Date: Sun, 23 Jun 2019 17:23:21 -0500
Subject: [PATCH 307/760] Updated KIM package information

---
 doc/src/Packages_details.txt | 49 ++++++++++++++++++++++--------------
 1 file changed, 30 insertions(+), 19 deletions(-)

diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index d6e8f8639f..bf71e058f5 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -338,27 +338,37 @@ KIM package :link(PKG-KIM),h4
 
 [Contents:]
 
-A "pair_style kim"_pair_kim.html command which is a wrapper on the
-Knowledge Base for Interatomic Models (KIM) repository of interatomic
-potentials, enabling any of them to be used in LAMMPS simulations.
-Also a "kim_query"_kim_commands.html command, which allows to query
-the OpenKIM database for stored properties, and the commands
-"kim_init and kim_interactions"_kim_commands.html, which serve as
-front end to generating LAMMPS input on-the-fly for KIM simulator
-models and native KIM models.
+This package contains a set of commands that serve as a wrapper on the
+"Open Knowledgebase of Interatomic Models (OpenKIM)"_https://openkim.org
+repository of interatomic models (IMs)
+enabling compatible ones to be used in LAMMPS simulations.
+This includes "kim_init and kim_interactions"_kim_commands.html
+commands to select, initialize and instantiate the IM, and a
+"kim_query"_kim_commands.html command to perform web queries
+for material property predictions of OpenKIM IMs.
+Support for KIM IMs that conform to the
+"KIM Application Programming Interface (API)"_https://openkim.org/kim-api/
+is provided by the "pair_style kim"_pair_kim.html command.
 
-To use this package you must have the KIM library available on your
-system.
+NOTE: The command {pair_style kim} is called by {kim_interactions} and
+is not recommended to be directly used in input scripts.
+
+To use this package you must have the KIM API library available on your
+system. The KIM API is available for download on the
+"OpenKIM website"_https://openkim.org/kim-api/.
+When installing LAMMPS from binary, the kim-api package
+is a dependency that is automatically downloaded and installed.
 
 Information about the KIM project can be found at its website:
-https://openkim.org.  The KIM project is led by Ellad Tadmor and Ryan
-Elliott (U Minnesota).
+"https://openkim.org"_https://openkim.org.
+The KIM project is led by Ellad Tadmor and Ryan Elliott (U Minnesota)
+and is funded by the "National Science Foundation"_https://www.nsf.gov/.
 
 [Authors:] Ryan Elliott (U Minnesota) is the main developer for the KIM
-API which the "pair_style kim"_pair_kim.html command uses.  He developed
-the pair style.  Axel Kohlmeyer (Temple U) contributed the
-"kim_query"_kim_commands.html and "kim_init"_kim_commands.html commands
-in close collaboration with Ryan.
+API and the {pair_style kim} command. Axel Kohlmeyer (Temple U) and
+Ellad Tadmor (U Minnesota) contributed to the "kim_commands"_kim_commands.html
+interface in close collaboration with Ryan Elliott.
+
 
 [Install:]
 
@@ -368,10 +378,11 @@ extras"_Build_extras.html doc page.
 
 [Supporting info:]
 
+"kim_commands"_kim_commands.html
+"pair_style kim"_pair_kim.html
 src/KIM: filenames -> commands
 src/KIM/README
 lib/kim/README
-"pair_style kim"_pair_kim.html
 examples/kim :ul
 
 :line
@@ -987,9 +998,9 @@ USER-ADIOS package :link(PKG-USER-ADIOS),h4
 
 [Contents:]
 
-ADIOS is a high-performance I/O library. This package implements the 
+ADIOS is a high-performance I/O library. This package implements the
 dump "atom/adios" and dump "custom/adios" commands to write data using
-the ADIOS library. 
+the ADIOS library.
 
 [Authors:] Norbert Podhorszki (ORNL) from the ADIOS developer team.
 

From 881f9ff04337c6e743f2fa9a7e0b71af28e85107 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@umn.edu>
Date: Sun, 23 Jun 2019 17:36:10 -0500
Subject: [PATCH 308/760] Updated the pair_kim docs

---
 doc/src/pair_kim.txt | 83 ++++++++++++++++++++------------------------
 1 file changed, 38 insertions(+), 45 deletions(-)

diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt
index 7e399b7ce0..86d13808b0 100644
--- a/doc/src/pair_kim.txt
+++ b/doc/src/pair_kim.txt
@@ -12,76 +12,71 @@ pair_style kim command :h3
 
 pair_style kim model :pre
 
-model = name of KIM model (potential)
+model = name of a KIM model (the KIM ID for models archived in OpenKIM)
 
 [Examples:]
 
-pair_style kim ex_model_Ar_P_LJ
-pair_coeff * * Ar Ar :pre
+pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+pair_coeff * * Si :pre
 
 [Description:]
 
-This pair style is a wrapper on the "Knowledge Base for Interatomic
+This pair style is a wrapper on the "Open Knowledgebase of Interatomic
 Models (OpenKIM)"_https://openkim.org repository of interatomic
-potentials, so that they can be used by LAMMPS scripts.
+potentials to enable their use in LAMMPS scripts.
 
-Note that in LAMMPS lingo, a KIM model driver is a pair style
-(e.g. EAM or Tersoff).  A KIM model is a pair style for a particular
-element or alloy and set of parameters, e.g. EAM for Cu with a
-specific EAM potential file.
+The preferred interface for using interatomic models archived in
+OpenKIM is the "kim_commands interface"_kim_commands.html. That
+interface supports both "KIM Models" that conform to the KIM API
+and can be used by any KIM-compliant simulation code, and
+"KIM Simulator Models" that are natively implemented within a single
+simulation code (like LAMMPS) and can only be used with it.
+The {pair_style kim} command is limited to KIM Models. It is
+used by the "kim_commands interface"_kim_commands.html as needed.
 
-See the current list of "KIM model
-drivers"_https://openkim.org/browse/model-drivers/alphabetical.
+NOTE: Since {pair_style kim} is called by {kim_interactions} as needed,
+is not recommended to be directly used in input scripts.
 
-See the current list of all "KIM
-models"_https://openkim.org/browse/models/by-model-drivers
-
-To use this pair style, you must first download and install the KIM
-API library from the "OpenKIM website"_https://openkim.org.  The KIM
-section of the "Packages details"_Packages_details.html doc page has
-instructions on how to do this with a simple make command, when
-building LAMMPS.
-
-See the examples/kim dir for an input script that uses a KIM model
-(potential) for Lennard-Jones.
- 
 :line
 
 The argument {model} is the name of the KIM model for a specific
-potential as KIM defines it.  In principle, LAMMPS can invoke any KIM
-model.  You should get an error or warning message from either LAMMPS
-or KIM if there is an incompatibility.
+potential as KIM defines it.  For potentials archived in OpenKIM
+this is the extended KIM ID (see "kim_commands"_kim_commands.html
+for details). LAMMPS can invoke any KIM Model, however there can
+be incompatibilities (for example unit matching issues).
+In the event of an incompatibility, the code will terminate with
+an error message. Check both the LAMMPS and KIM log files for details.
 
-Only a single pair_coeff command is used with the {kim} style which
-specifies the mapping of LAMMPS atom types to KIM elements.  This is
-done by specifying N additional arguments after the * * in the
-pair_coeff command, where N is the number of LAMMPS atom types:
+Only a single {pair_coeff} command is used with the {kim} style, which
+specifies the mapping of LAMMPS atom types to the species supported by
+the KIM Model.  This is done by specifying {N} additional arguments
+after the * * in the {pair_coeff} command, where {N} is the number of
+LAMMPS atom types:
 
 N element names = mapping of KIM elements to atom types :ul
 
-As an example, imagine the KIM model supports Si and C atoms.  If your
-LAMMPS simulation has 4 atom types and you want the 1st 3 to be Si,
-and the 4th to be C, you would use the following pair_coeff command:
+For example, consider a KIM Model that supports Si and C species.
+If the LAMMPS simulation has four atom types, where the first three are Si,
+and the fourth is C, the following {pair_coeff} command would be used:
 
 pair_coeff * * Si Si Si C :pre
 
-The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
-The first three Si arguments map LAMMPS atom types 1,2,3 to Si as
-defined within KIM.  The final C argument maps LAMMPS atom type 4 to C
-as defined within KIM.
+The first two arguments must be * * so as to span all LAMMPS atom types.
+The first three Si arguments map LAMMPS atom types 1, 2, and 3 to Si as
+defined within KIM Model.  The final C argument maps LAMMPS atom type 4 to C.
 
 :line
 
 In addition to the usual LAMMPS error messages, the KIM library itself
 may generate errors, which should be printed to the screen.  In this
-case it is also useful to check the kim.log file for additional error
+case it is also useful to check the {kim.log} file for additional error
 information.  The file kim.log should be generated in the same
 directory where LAMMPS is running.
 
 To download, build, and install the KIM library on your system, see
-the lib/kim/README file.  Once you have done this and built LAMMPS
+the {lib/kim/README} file.  Once you have done this and built LAMMPS
 with the KIM package installed you can run the example input scripts
-in examples/kim.
+in {examples/kim}.
 
 :line
 
@@ -103,16 +98,14 @@ This pair style can only be used via the {pair} keyword of the
 
 [Restrictions:]
 
-This pair style is part of the KIM package.  It is only enabled if
-LAMMPS was built with that package.  See the "Build
-package"_Build_package.html doc page for more info.
+This pair style is part of the KIM package. See details on
+restrictions in "kim_commands"_kim_commands.html.
 
 This current version of pair_style kim is compatible with the
 kim-api package version 2.0.0 and higher.
 
 [Related commands:]
 
-"pair_coeff"_pair_coeff.html, "kim_init"_kim_commands.html,
-"kim_interactions"_kim_commands, "kim_query"_kim_commands.html
+"pair_coeff"_pair_coeff.html, "kim_commands"_kim_commands.html
 
 [Default:] none

From 94e1f87cb81ecd3b6f0d89e457ab94ae82f2641b Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@umn.edu>
Date: Sun, 23 Jun 2019 17:36:36 -0500
Subject: [PATCH 309/760] Moved some content from pair_kim docs to kim_commands

---
 doc/src/kim_commands.txt | 24 ++++++++++++++++++------
 1 file changed, 18 insertions(+), 6 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 5a50a76879..99ed068c44 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -67,7 +67,7 @@ The {kim_query} web query tool provides the ability to use the predictions of IM
 Support is provided for unit conversion between the "unit style"_units.html used in the LAMMPS input script and the units required by the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the likelihood of errors due to incompatible units.  :ul
 
 :link(IM_types)
-Types of KIM IMs :h4
+Types of IMs in OpenKIM :h4
 
 There are two types of IMs archived in OpenKIM:
 
@@ -108,6 +108,10 @@ listed above the Model Page is located at:
 "https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005"_https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005
 :pre
 
+See the "current list of KIM Models and SMs archived in OpenKIM"_https://openkim.org/browse/models/by-species.
+This list is sorted by species and can be filtered to display only
+IMs for certain species combinations.
+
 NOTE: It is also possible to locally install IMs not archived in OpenKIM,
 in which case their names do not have to conform to the KIM ID format.
 
@@ -118,6 +122,9 @@ IM and perform necessary initialization ({kim_init}), and the second
 to set up the IM for use by executing any necessary LAMMPS commands
 ({kim_interactions}). Both are required.
 
+See the {examples/kim} directory for example input scripts that use KIM Models
+and KIM SMs.
+
 OpenKIM IM Initialization ({kim_init}) :h5
 
 The {kim_init} mode command must be issued [before]
@@ -375,11 +382,16 @@ OpenKIM to function.
 [Restrictions:]
 
 The set of {kim_commands} is part of the KIM package.  It is only enabled if
-LAMMPS was built with that package.  Furthermore, its correct
-functioning depends on compiling LAMMPS with all required packages
-installed that are required by the commands embedded in any KIM
-SM used.
-See the "Build package"_Build_package.html doc page for more info.
+LAMMPS is built with that package. A requirement for the KIM package,
+is the KIM API library that must be downloaded from the
+"OpenKIM website"_https://openkim.org/kim-api/ and installed before
+LAMMPS is compiled. When installing LAMMPS from binary, the kim-api package
+is a dependency that is automatically downloaded and installed. See the KIM
+section of the "Packages details"_Packages_details.html for details.
+
+Furthermore, when using {kim_commands} to run KIM SMs, any packages required
+by the native potential being used or other commands or fixes that it invokes
+must be installed.
 
 [Related commands:]
 

From d150feb41aa7c13858d56d8dd7ac18212e626492 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@umn.edu>
Date: Sun, 23 Jun 2019 17:46:00 -0500
Subject: [PATCH 310/760] Small change to KIM package build

---
 doc/src/Build_extras.txt | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index 220e9420fc..38d50522bb 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -177,11 +177,12 @@ use with LAMMPS. If you want to use the "kim_query"_kim_commands.html
 command, you also need to have libcurl installed with the matching
 development headers and the curl-config tool.
 
-Note that in LAMMPS lingo, a KIM model driver is a pair style
+Note that in LAMMPS jargon, a KIM model driver is a pair style
 (e.g. EAM or Tersoff).  A KIM model is a pair style for a particular
 element or alloy and set of parameters, e.g. EAM for Cu with a
-specific EAM potential file.  Also note that downloading and installing
-the KIM API library with all its models, may take a long time (10s of
+specific EAM potential file.  Also note that when downloading and
+installing from source
+the KIM API library with all its models, may take a long time (tens of
 minutes to hours) to build.  Of course you only need to do that once.
 
 See the list of KIM model drivers here:

From cf008c163def0bf64d77c8602b092cf4268261ed Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Sun, 23 Jun 2019 18:01:35 -0500
Subject: [PATCH 311/760] Corrected box rescaling

---
 doc/src/kim_commands.txt | 11 ++++++++++-
 1 file changed, 10 insertions(+), 1 deletion(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 99ed068c44..f039202e4e 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -225,7 +225,16 @@ from a file. For example if a configuration of atoms is read in from a
 dump file using the "read_dump"_read_dump.html command, the following can
 be done to convert the box and all atomic positions to the correct units:
 
-change_box all x scale $\{_u_distance\} y scale $\{_u_distance\} z scale $\{_u_distance\} remap  :pre
+variable xyfinal equal xy*$\{_u_distance\}
+variable xzfinal equal xz*$\{_u_distance\}
+variable yzfinal equal yz*$\{_u_distance\}
+change_box all x scale $\{_u_distance\} &
+               y scale $\{_u_distance\} &
+               z scale $\{_u_distance\} &
+               xy final $\{xyfinal\} &
+               xz final $\{xzfinal\} &
+               yz final $\{yzfinal\} &
+               remap  :pre
 
 NOTE: Unit conversion will only work if the conversion factors are placed in
 all appropriate places in the input script. It is up to the user to do this

From bfd0c4228d3505da1fad1028cb1629cab68375a6 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Sun, 23 Jun 2019 18:29:59 -0500
Subject: [PATCH 312/760] Added text that ADP potentials are available in KIM
 as well as NIST

---
 doc/src/pair_adp.txt | 16 +++++++++-------
 1 file changed, 9 insertions(+), 7 deletions(-)

diff --git a/doc/src/pair_adp.txt b/doc/src/pair_adp.txt
index fc888ffbff..d5b07e8431 100644
--- a/doc/src/pair_adp.txt
+++ b/doc/src/pair_adp.txt
@@ -42,16 +42,18 @@ the ADP potential files themselves.  Likewise, the ADP potential files
 list atomic masses; thus you do not need to use the "mass"_mass.html
 command to specify them.
 
-The NIST WWW site distributes and documents ADP potentials:
+[ADP potentials are available from:]
 
-http://www.ctcms.nist.gov/potentials :pre
+The NIST WWW site at http://www.ctcms.nist.gov/potentials.
+Note that ADP potentials obtained from NIST must be converted
+into the extended DYNAMO {setfl} format discussed below.
+:l
 
-Note that these must be converted into the extended DYNAMO {setfl}
-format discussed below.
+The OpenKIM Project at https://openkim.org provides ADP potentials
+as Simulator Models that can be used directly in LAMMPS with
+the "kim_commands interface"_kim_commands.html.
+:l
 
-The NIST site is maintained by Chandler Becker (cbecker at nist.gov)
-who is good resource for info on interatomic potentials and file
-formats.
 
 :line
 

From 3e93881e44977907fcf321e427416f765aca8b34 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 24 Jun 2019 05:28:54 -0400
Subject: [PATCH 313/760] store compute_tally array in restart and read it
 back. fix memory leak.

---
 src/pair_hybrid.cpp | 9 ++++++++-
 1 file changed, 8 insertions(+), 1 deletion(-)

diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 4dcd249ac6..eacd437118 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -254,6 +254,7 @@ void PairHybrid::settings(int narg, char **arg)
     delete[] multiple;
     delete[] special_lj;
     delete[] special_coul;
+    delete[] compute_tally;
   }
 
   if (allocated) {
@@ -273,7 +274,6 @@ void PairHybrid::settings(int narg, char **arg)
 
   special_lj = new double*[narg];
   special_coul = new double*[narg];
-
   compute_tally = new int[narg];
 
   // allocate each sub-style
@@ -649,6 +649,8 @@ void PairHybrid::write_restart(FILE *fp)
 
   // each sub-style writes its settings, but no coeff info
 
+  fwrite(compute_tally,sizeof(int),nstyles,fp);
+
   int n;
   for (int m = 0; m < nstyles; m++) {
     n = strlen(keywords[m]) + 1;
@@ -682,6 +684,7 @@ void PairHybrid::read_restart(FILE *fp)
   delete[] multiple;
   delete[] special_lj;
   delete[] special_coul;
+  delete[] compute_tally;
 
   styles = new Pair*[nstyles];
   keywords = new char*[nstyles];
@@ -689,10 +692,14 @@ void PairHybrid::read_restart(FILE *fp)
 
   special_lj = new double*[nstyles];
   special_coul = new double*[nstyles];
+  compute_tally = new int[nstyles];
 
   // each sub-style is created via new_pair()
   // each reads its settings, but no coeff info
 
+  if (me == 0) fread(compute_tally,sizeof(int),nstyles,fp);
+  MPI_Bcast(compute_tally,nstyles,MPI_INT,0,world);
+
   int n,dummy;
   for (int m = 0; m < nstyles; m++) {
     if (me == 0) fread(&n,sizeof(int),1,fp);

From 2159a8c44a45330f04283b860a6decc04db800a6 Mon Sep 17 00:00:00 2001
From: "Vishnu V. Krishnan" <vishnugb@gmail.com>
Date: Mon, 24 Jun 2019 16:14:29 +0530
Subject: [PATCH 314/760] Arch specific words

---
 doc/utils/sphinx-config/false_positives.txt | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index a023c5b821..9a46983539 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -101,6 +101,7 @@ api
 Appl
 Apu
 arccos
+Archlinux
 arcsin
 arg
 args
@@ -1527,6 +1528,7 @@ Makefile
 makefiles
 Makefiles
 makelist
+makepkg
 Makse
 malloc
 Malolepsza

From 8b49cac86a4dc1f9b484e33a744e7e41aa9055ef Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 24 Jun 2019 09:09:22 -0400
Subject: [PATCH 315/760] correct dimensionality of cut_coul property in
 Pair::extract()

---
 src/CLASS2/pair_lj_class2_coul_cut.cpp | 3 +--
 src/MISC/pair_nm_cut_coul_cut.cpp      | 3 +--
 src/pair_coul_cut.cpp                  | 1 +
 src/pair_lj_cut_coul_cut.cpp           | 3 +--
 4 files changed, 4 insertions(+), 6 deletions(-)

diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp
index dafa83c8fd..8dc038b8fc 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp
@@ -473,9 +473,8 @@ double PairLJClass2CoulCut::single(int i, int j, int itype, int jtype,
 
 void *PairLJClass2CoulCut::extract(const char *str, int &dim)
 {
-  dim = 0;
-  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
   dim = 2;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
   if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
   if (strcmp(str,"sigma") == 0) return (void *) sigma;
   return NULL;
diff --git a/src/MISC/pair_nm_cut_coul_cut.cpp b/src/MISC/pair_nm_cut_coul_cut.cpp
index 6a09d579b7..a8428ab980 100644
--- a/src/MISC/pair_nm_cut_coul_cut.cpp
+++ b/src/MISC/pair_nm_cut_coul_cut.cpp
@@ -487,9 +487,8 @@ double PairNMCutCoulCut::single(int i, int j, int itype, int jtype,
 
 void *PairNMCutCoulCut::extract(const char *str, int &dim)
 {
-  dim = 0;
-  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
   dim = 2;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
   if (strcmp(str,"e0") == 0) return (void *) e0;
   if (strcmp(str,"r0") == 0) return (void *) r0;
   if (strcmp(str,"nn") == 0) return (void *) nn;
diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp
index e7c0e0aabb..196e064219 100644
--- a/src/pair_coul_cut.cpp
+++ b/src/pair_coul_cut.cpp
@@ -303,6 +303,7 @@ double PairCoulCut::single(int i, int j, int /*itype*/, int /*jtype*/,
 void *PairCoulCut::extract(const char *str, int &dim)
 {
   dim = 2;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut;
   if (strcmp(str,"scale") == 0) return (void *) scale;
   return NULL;
 }
diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp
index 6f2ba75309..38a6e2c431 100644
--- a/src/pair_lj_cut_coul_cut.cpp
+++ b/src/pair_lj_cut_coul_cut.cpp
@@ -461,9 +461,8 @@ double PairLJCutCoulCut::single(int i, int j, int itype, int jtype,
 
 void *PairLJCutCoulCut::extract(const char *str, int &dim)
 {
-  dim = 0;
-  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
   dim = 2;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
   if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
   if (strcmp(str,"sigma") == 0) return (void *) sigma;
   return NULL;

From a36d2573cffef6e5cfe3b5b46d581a955941e821 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 24 Jun 2019 09:10:00 -0400
Subject: [PATCH 316/760] make certain, we are not mixing cutoff and long-range
 coulomb when looking cutoffs

---
 src/pair_hybrid.cpp | 13 ++++++++++---
 1 file changed, 10 insertions(+), 3 deletions(-)

diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index eacd437118..9aff8a387a 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -945,17 +945,24 @@ void *PairHybrid::extract(const char *str, int &dim)
   void *cutptr = NULL;
   void *ptr;
   double cutvalue = 0.0;
+  int couldim = -1;
 
   for (int m = 0; m < nstyles; m++) {
     ptr = styles[m]->extract(str,dim);
     if (ptr && strcmp(str,"cut_coul") == 0) {
+      if (cutptr && dim != couldim)
+        error->all(FLERR,
+                   "Coulomb styles of pair hybrid sub-styles do not match");
       double *p_newvalue = (double *) ptr;
       double newvalue = *p_newvalue;
-      if (cutptr && newvalue != cutvalue)
+      if (cutptr && (newvalue != cutvalue))
         error->all(FLERR,
                    "Coulomb cutoffs of pair hybrid sub-styles do not match");
-      cutptr = ptr;
-      cutvalue = newvalue;
+      if (dim == 0) {
+        cutptr = ptr;
+        cutvalue = newvalue;
+      }
+      couldim = dim;
     } else if (ptr) return ptr;
   }
 

From 7afcfccf48fb06deccf9d185cabc377a5124d437 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 24 Jun 2019 13:51:41 -0400
Subject: [PATCH 317/760] follow convention to list all commands in a  file as
 header

---
 doc/src/kim_commands.txt | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index f039202e4e..2aa705b483 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -6,7 +6,9 @@
 
 :line
 
-kim_commands :h3
+kim_init command :h3
+kim_interactions command :h3
+kim_query command :h3
 
 [Syntax:]
 

From 826a14f54ab8bef2472ef16876706ee2f95897e5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 24 Jun 2019 14:16:00 -0400
Subject: [PATCH 318/760] add workaround for handline include files

# Conflicts:
#	src/input.h
---
 src/input.cpp | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/src/input.cpp b/src/input.cpp
index 0111cb5738..32b6b697b1 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -78,6 +78,7 @@ Input::Input(LAMMPS *lmp, int argc, char **argv) : Pointers(lmp)
 
   echo_screen = 0;
   echo_log = 1;
+  eof_return = 0;
 
   label_active = 0;
   labelstr = NULL;
@@ -206,6 +207,7 @@ void Input::file()
     MPI_Bcast(&n,1,MPI_INT,0,world);
     if (n == 0) {
       if (label_active) error->all(FLERR,"Label wasn't found in input script");
+      if (eof_return) break;
       if (me == 0) {
         if (infile != stdin) {
           fclose(infile);
@@ -1057,6 +1059,11 @@ void Input::include()
       error->one(FLERR,str);
     }
     infiles[nfile++] = infile;
+    eof_return = 1;
+    file();
+    eof_return = 0;
+    nfile--;
+    infile = infiles[nfile-1];
   }
 }
 

From 7f26862f9841ebaab34961288eca4a5ba1187e9c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 24 Jun 2019 14:16:51 -0400
Subject: [PATCH 319/760] simplify nested include file handling

# Conflicts:
#	src/input.h
---
 src/input.cpp | 17 ++---------------
 1 file changed, 2 insertions(+), 15 deletions(-)

diff --git a/src/input.cpp b/src/input.cpp
index 32b6b697b1..e5fbec6d5a 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -78,7 +78,6 @@ Input::Input(LAMMPS *lmp, int argc, char **argv) : Pointers(lmp)
 
   echo_screen = 0;
   echo_log = 1;
-  eof_return = 0;
 
   label_active = 0;
   labelstr = NULL;
@@ -207,18 +206,7 @@ void Input::file()
     MPI_Bcast(&n,1,MPI_INT,0,world);
     if (n == 0) {
       if (label_active) error->all(FLERR,"Label wasn't found in input script");
-      if (eof_return) break;
-      if (me == 0) {
-        if (infile != stdin) {
-          fclose(infile);
-          infile = NULL;
-        }
-        nfile--;
-      }
-      MPI_Bcast(&nfile,1,MPI_INT,0,world);
-      if (nfile == 0) break;
-      if (me == 0) infile = infiles[nfile-1];
-      continue;
+      break;
     }
 
     if (n > maxline) reallocate(line,maxline,n);
@@ -1059,9 +1047,8 @@ void Input::include()
       error->one(FLERR,str);
     }
     infiles[nfile++] = infile;
-    eof_return = 1;
     file();
-    eof_return = 0;
+    fclose(infile);
     nfile--;
     infile = infiles[nfile-1];
   }

From 13237155c8f3d01be9a7b9375672d56bd2e787d5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 24 Jun 2019 14:24:54 -0400
Subject: [PATCH 320/760] make processing of Input::file(const char* filename)
 more like processing an include file

---
 src/input.cpp | 31 +++++++++++++++++++++++--------
 1 file changed, 23 insertions(+), 8 deletions(-)

diff --git a/src/input.cpp b/src/input.cpp
index e5fbec6d5a..644446710f 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -240,8 +240,8 @@ void Input::file()
 }
 
 /* ----------------------------------------------------------------------
-   process all input from filename
-   called from library interface
+   process all input from file at filename
+   mostly called from library interface
 ------------------------------------------------------------------------- */
 
 void Input::file(const char *filename)
@@ -251,21 +251,30 @@ void Input::file(const char *filename)
   // call to file() will close filename and decrement nfile
 
   if (me == 0) {
-    if (nfile > 1)
-      error->one(FLERR,"Invalid use of library file() function");
+    if (nfile == maxfile) {
+      maxfile++;
+      infiles = (FILE **)
+        memory->srealloc(infiles,maxfile*sizeof(FILE *),"input:infiles");
+    }
 
-    if (infile && infile != stdin) fclose(infile);
     infile = fopen(filename,"r");
     if (infile == NULL) {
       char str[128];
       snprintf(str,128,"Cannot open input script %s",filename);
       error->one(FLERR,str);
     }
-    infiles[0] = infile;
-    nfile = 1;
+    infiles[nfile++] = infile;
   }
 
+  // process contents of file
+
   file();
+
+  if (me == 0) {
+    fclose(infile);
+    nfile--;
+    infile = infiles[nfile-1];
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -1047,7 +1056,13 @@ void Input::include()
       error->one(FLERR,str);
     }
     infiles[nfile++] = infile;
-    file();
+  }
+
+  // process contents of file
+
+  file();
+
+  if (me == 0) {
     fclose(infile);
     nfile--;
     infile = infiles[nfile-1];

From f2380a24ef90945f421a90e5d482c58e0bef49b5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 24 Jun 2019 14:27:05 -0400
Subject: [PATCH 321/760] fix parallel processing input include bug

---
 src/input.cpp | 31 +++++++++++++++++++++++--------
 1 file changed, 23 insertions(+), 8 deletions(-)

diff --git a/src/input.cpp b/src/input.cpp
index 268be5b774..2f617d2cd0 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -239,8 +239,8 @@ void Input::file()
 }
 
 /* ----------------------------------------------------------------------
-   process all input from filename
-   called from library interface
+   process all input from file at filename
+   mostly called from library interface
 ------------------------------------------------------------------------- */
 
 void Input::file(const char *filename)
@@ -250,21 +250,30 @@ void Input::file(const char *filename)
   // call to file() will close filename and decrement nfile
 
   if (me == 0) {
-    if (nfile > 1)
-      error->one(FLERR,"Invalid use of library file() function");
+    if (nfile == maxfile) {
+      maxfile++;
+      infiles = (FILE **)
+        memory->srealloc(infiles,maxfile*sizeof(FILE *),"input:infiles");
+    }
 
-    if (infile && infile != stdin) fclose(infile);
     infile = fopen(filename,"r");
     if (infile == NULL) {
       char str[128];
       snprintf(str,128,"Cannot open input script %s",filename);
       error->one(FLERR,str);
     }
-    infiles[0] = infile;
-    nfile = 1;
+    infiles[nfile++] = infile;
   }
 
+  // process contents of file
+
   file();
+
+  if (me == 0) {
+    fclose(infile);
+    nfile--;
+    infile = infiles[nfile-1];
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -1041,7 +1050,13 @@ void Input::include()
       error->one(FLERR,str);
     }
     infiles[nfile++] = infile;
-    file();
+  }
+
+  // process contents of file
+
+  file();
+
+  if (me == 0) {
     fclose(infile);
     nfile--;
     infile = infiles[nfile-1];

From 0ddcc023a5074e10b7e5974011e15542a2c5b105 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Mon, 24 Jun 2019 13:54:55 -0500
Subject: [PATCH 322/760] Improvements and additions to kim_commands doc

---
 doc/src/kim_commands.txt | 54 +++++++++++++++++++++++++++++++++-------
 1 file changed, 45 insertions(+), 9 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index f039202e4e..68306ad6b7 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -170,10 +170,30 @@ SMs can never adjust their units.) If a match is possible, the LAMMPS
 {user_units}. If the match fails, the simulation is terminated with
 an error.
 
-If unit conversion mode {is} active, then the LAMMPS "units"_units.html
-command is called to set the units to the IM's required or preferred units.
-Conversion factors between the IM's units and the {user_units} are
-defined for all "physical quantities"_units.html (mass, distance, etc.).
+Here is an example of a LAMMPS script to compute the cohesive energy
+of a face-centered cubic (fcc) lattice for the Ercolessi and Adams (1994)
+potential for Al:
+
+kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+boundary         p p p
+lattice          fcc 4.032
+region           simbox block 0 1 0 1 0 1 units lattice
+create_box       1 simbox
+create_atoms     1 box
+mass             1 26.981539
+kim_interactions Al
+run              0
+variable         Ec equal (pe/count(all))/$\{_u_energy\}
+print            "Cohesive Energy = $\{EcJ\} eV"
+:pre
+
+The above script will end with an error in the {kim_init} line if the
+IM is changed to another potential for Al that does not work with {metal}
+units. To address this {kim_init} offers the {unit_conversion_mode}.
+If unit conversion mode {is} active, then {kim_init} calls the LAMMPS
+"units"_units.html command to set the units to the IM's required or
+preferred units. Conversion factors between the IM's units and the {user_units}
+are defined for all "physical quantities"_units.html (mass, distance, etc.).
 (Note that converting to or from the "lj" unit style is not supported.)
 These factors are stored as "internal style variables"_variable.html with
 standard names:
@@ -197,9 +217,11 @@ If desired, the input script can be designed to work with these conversion
 factors so that the script will work without change with any OpenKIM IM.
 (This approach is used in the
 "OpenKIM Testing Framework"_https://openkim.org/getting-started/kim-tests/.)
-For example, the following simple script constructs an fcc lattice with
-a lattice parameter defined in meters, computes the total energy,
-and prints the cohesive energy in Joules regardless of the units of the IM.
+For example, the script given above for the cohesive energy of fcc Al
+can be rewritten to work with any IM regardless of units. The following
+script constructs an fcc lattice with a lattice parameter defined in
+meters, computes the total energy, and prints the cohesive energy in
+Joules regardless of the units of the IM.
 
 kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 si unit_conversion_mode
 boundary         p p p
@@ -339,18 +361,23 @@ lattice          fcc $\{a0\}
 
 The {kim_query} command retrieves from "OpenKIM"_https://openkim.org
 the equilibrium lattice constant predicted by the Ercolessi and Adams (1994)
-potential for the face-centered cubic (fcc) structure and places it in
+potential for the fcc structure and places it in
 variable {a0}. This variable is then used on the next line to set up the
 crystal. By using {kim_query}, the user is saved the trouble and possible
 error of tracking this value down, or of having to perform an energy
 minimization to find the equilibrium lattice constant.
 
+Note that in {unit_conversion_mode} the results obtained from a
+{kim_query} would need to be converted to the appropriate units system.
+For example, in the above script, the lattice command would need to be
+changed to: "lattice fcc $\{a0\}*$\{_u_distance\}".
+
 [Define a crystal at finite temperature accounting for thermal expansion]
 
 kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
 boundary         p p p
 kim_query        a0 get_lattice_constant_fcc units=\["angstrom"\]
-kim_query        alpha get_linear_thermal_expansion_fcc
+kim_query        alpha get_linear_thermal_expansion_fcc units=\{"1/K"\}
 variable         DeltaT equal 300
 lattice          fcc $\{a0\}*$\{alpha\}*$\{DeltaT\}
 ... :pre
@@ -375,6 +402,15 @@ The defect formation energy {Eform} is computed by subtracting from {Etot} the
 ideal fcc cohesive energy of the atoms in the system obtained from
 "OpenKIM"_https://openkim.org for the Ercolessi and Adams (1994) potential.
 
+NOTE: {kim_query} commands return results archived in
+"OpenKIM"_https://openkim.org. These results are obtained
+using programs for computing material properties
+(KIM Tests and KIM Test Drivers) that were contributed to OpenKIM.
+In order to give credit to Test developers, the number of times results
+from these programs are queried is tracked. No other information about
+the nature of the query or its source is recorded.
+
+
 Citation of OpenKIM IMs :h4
 
 When publishing results obtained using OpenKIM IMs researchers are requested

From 1047d8f80e10a8c267eb4b022720da8f61f844c0 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Mon, 24 Jun 2019 14:32:40 -0500
Subject: [PATCH 323/760] Change of terminology to "KIM Portable Model" and
 streamlining

---
 doc/src/kim_commands.txt | 55 ++++++++++++++++++++--------------------
 1 file changed, 28 insertions(+), 27 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index d42b509449..9be4a79db5 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -44,8 +44,8 @@ so that they can be used by LAMMPS scripts.  These commands do not implement
 any computations directly, but rather generate LAMMPS input commands based
 on the information retrieved from the OpenKIM repository to initialize and
 activate OpenKIM IMs and query their predictions for use in the LAMMPS script.
-All LAMMPS input commands executed by {kim_commands} are echoed to the
-LAMMPS log file.
+All LAMMPS input commands generated and executed by {kim_commands} are
+echoed to the LAMMPS log file.
 
 Benefits of Using OpenKIM IMs :h4
 
@@ -65,7 +65,7 @@ OpenKIM is a member organization of "DataCite"_https://datacite.org/ and issues
 Convenience :h5
 
 IMs in OpenKIM are distributed in binary form along with LAMMPS and can be used in a LAMMPS input script simply by providing their KIM ID in the {kim_init} command documented on this page.
-The {kim_query} web query tool provides the ability to use the predictions of IMs for supported material properties (computed via "KIM Tests"https://openkim.org/getting-started/kim-tests/) as part of a LAMMPS input script setup and analysis.
+The {kim_query} web query tool provides the ability to use the predictions of IMs for supported material properties (computed via "KIM Tests"_https://openkim.org/getting-started/kim-tests/) as part of a LAMMPS input script setup and analysis.
 Support is provided for unit conversion between the "unit style"_units.html used in the LAMMPS input script and the units required by the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the likelihood of errors due to incompatible units.  :ul
 
 :link(IM_types)
@@ -73,8 +73,8 @@ Types of IMs in OpenKIM :h4
 
 There are two types of IMs archived in OpenKIM:
 
-The first type is called a {KIM Model}. A KIM Model is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran), which conforms to the KIM Application Programming Interface ("KIM API"_https://openkim.org/kim-api/). A KIM Model will work seamlessly with any simulation code that supports the KIM API (including LAMMPS; see "complete list of supported code"_https://openkim.org/projects-using-kim/).
-The second type is called a {KIM Simulator Model} (SM). In this case, the IM is implemented natively within the simulation code ({simulator}), i.e. LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS. :ol
+The first type is called a {KIM Portable Model} (PM). A KIM PM is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran), which conforms to the KIM Application Programming Interface ("KIM API"_https://openkim.org/kim-api/) Portable Model Interface (PMI) standard. A KIM PM will work seamlessly with any simulation code that supports the KIM API/PMI standard (including LAMMPS; see "complete list of supported codes"_https://openkim.org/projects-using-kim/).
+The second type is called a {KIM Simulator Model} (SM). A KIM SM is an IM that is implemented natively within a simulation code ({simulator}) that supports the KIM API/SMI (Simulator Model Interface); in this case LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS. :ol
 
 With these two IM types, OpenKIM can archive and test almost all IMs that
 can be used by LAMMPS. (It is easy to contribute new IMs to OpenKIM, see
@@ -85,7 +85,7 @@ OpenKIM IMs are uniquely identified by a
 a human-readable prefix identifying the type of IM, authors, publication year,
 and supported species, separated by two underscores from the KIM ID itself,
 which begins with an IM code
-({MO} for a KIM Model, and {SM} for a KIM Simulator Model)
+({MO} for a KIM Portable Model, and {SM} for a KIM Simulator Model)
 followed by a unique 12-digit code and a 3-digit version identifier.
 By convention SM prefixes begin with {Sim_} to readily identify them.
 
@@ -97,7 +97,7 @@ providing all the information on the IM including a title, description,
 authorship and citation information, test and verification check results,
 visualizations of results, a wiki with documentation and user comments, and
 access to raw files, and other information.
-This is referred to as the "Model Page" or "SM Page".
+This is referred to as the "PM Page" or "SM Page".
 The URL for such a page is constructed from the
 "extended KIM ID"_https://openkim.org/about-kim-ids/ of the IM:
 
@@ -110,7 +110,7 @@ listed above the Model Page is located at:
 "https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005"_https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005
 :pre
 
-See the "current list of KIM Models and SMs archived in OpenKIM"_https://openkim.org/browse/models/by-species.
+See the "current list of KIM PMs and SMs archived in OpenKIM"_https://openkim.org/browse/models/by-species.
 This list is sorted by species and can be filtered to display only
 IMs for certain species combinations.
 
@@ -124,7 +124,7 @@ IM and perform necessary initialization ({kim_init}), and the second
 to set up the IM for use by executing any necessary LAMMPS commands
 ({kim_interactions}). Both are required.
 
-See the {examples/kim} directory for example input scripts that use KIM Models
+See the {examples/kim} directory for example input scripts that use KIM PMs
 and KIM SMs.
 
 OpenKIM IM Initialization ({kim_init}) :h5
@@ -146,17 +146,17 @@ in the input script.  (Any dimensioned numerical values in the input
 script and values read in from files are expected to be in the
 {user_units} system.)
 
-The selected IM can be either a "KIM Model or a KIM SM"_#IM_types.
+The selected IM can be either a "KIM PM or a KIM SM"_#IM_types.
 For a KIM SM, the {kim_init} command verifies that the SM is designed
 to work with LAMMPS (and not another simulation code).
-In addition, the version strings for the LAMMPS version used for defining
+In addition, the LAMMPS version used for defining
 the SM and the LAMMPS version being currently run are
-printed, to help diagnose any incompatible changes to input script or
+printed to help diagnose any incompatible changes to input script or
 command syntax between the two LAMMPS versions.
 
 Based on the selected model {kim_init} may modify the
 "atom_style"_atom_style.html.
-Some SMs have requirements for this variable. If this is the case, then
+Some SMs have requirements for this setting. If this is the case, then
 {atom_style} will be set to the required style. Otherwise, the value is left
 unchanged (which in the absence of an {atom_style} command in the input script
 is the "default atom_style value"_atom_style.html).
@@ -166,7 +166,7 @@ on whether or not {unit conversion mode} is activated as indicated by the
 optional {unitarg} argument.
 If unit conversion mode is [not] active, then {user_units} must
 either match the required units of the IM or the IM must be able
-to adjust its units to match. (The latter is only possible with some KIM Models;
+to adjust its units to match. (The latter is only possible with some KIM PMs;
 SMs can never adjust their units.) If a match is possible, the LAMMPS
 "units"_units.html command is called to set the units to
 {user_units}. If the match fails, the simulation is terminated with
@@ -198,7 +198,7 @@ preferred units. Conversion factors between the IM's units and the {user_units}
 are defined for all "physical quantities"_units.html (mass, distance, etc.).
 (Note that converting to or from the "lj" unit style is not supported.)
 These factors are stored as "internal style variables"_variable.html with
-standard names:
+the following standard names:
 
 _u_mass
 _u_distance
@@ -241,7 +241,7 @@ Note the multiplication by $\{_u_distance\} and $\{_u_mass\} to convert
 from SI units (specified in the {kim_init} command) to whatever units the
 IM uses (metal in this case), and the division by $\{_u_energy\}
 to convert from the IM's energy units to SI units (Joule). This script
-will work correctly for any IM for Al (KIM Model or SM) selected by the
+will work correctly for any IM for Al (KIM PM or SM) selected by the
 {kim_init} command.
 
 Care must be taken to apply unit conversion to dimensional variables read in
@@ -283,10 +283,10 @@ kim_interactions Si Si Si C
 
 The {kim_interactions} command performs all the necessary steps to set up
 the OpenKIM IM selected in the {kim_init} command. The specific actions depend
-on whether the IM is a KIM Model or a KIM SM.  For a KIM Model,
+on whether the IM is a KIM PM or a KIM SM.  For a KIM PM,
 a "pair_style kim"_pair_kim.html command is executed followed by
 the appropriate {pair_coeff} command. For example, for the
-Ercolessi and Adams (1994) KIM Model for Al set by the following commands:
+Ercolessi and Adams (1994) KIM PM for Al set by the following commands:
 
 kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
 ...
@@ -302,8 +302,7 @@ pair_coeff * * Al  :pre
 For a KIM SM, the generated input commands may be more complex
 and require that LAMMPS is built with the required packages included
 for the type of potential being used. The set of commands to be executed
-is defined in the SM specification file, which is part of the SM package
-on "OpenKIM"_https://openkim.org.
+is defined in the SM specification file, which is part of the SM package.
 For example, for the Strachan et al. (2003) ReaxFF SM
 set by the following commands:
 
@@ -416,14 +415,16 @@ the nature of the query or its source is recorded.
 Citation of OpenKIM IMs :h4
 
 When publishing results obtained using OpenKIM IMs researchers are requested
-to cite the OpenKIM project "(Tadmor)"_#kim-mainpaper and KIM API
-"(Elliott)"_#kim-api as well as the specific IM codes used in the simulations.
+to cite the OpenKIM project "(Tadmor)"_#kim-mainpaper, KIM API
+"(Elliott)"_#kim-api, and the specific IM codes used in the simulations,
+in addition to the relevant scientific references for the IM.
 The citation format for an IM is displayed on its page on
-"OpenKIM"_https://openkim.org along with the corresponding BibTex file.
+"OpenKIM"_https://openkim.org along with the corresponding BibTex file,
+and is automatically added to the LAMMPS {log.cite} file.
 
-Citing the codes used in the simulation gives credit
-to the researchers who developed them and enables open source efforts like
-OpenKIM to function.
+Citing the IM software (KIM infrastucture and specific PM or SM codes)
+used in the simulation gives credit to the researchers who developed them
+and enables open source efforts like OpenKIM to function.
 
 
 [Restrictions:]
@@ -442,7 +443,7 @@ must be installed.
 
 [Related commands:]
 
-"pair_style kim"_pair_kim.html, "units"_units.html
+"pair_style kim"_pair_kim.html
 
 :line
 

From b6535367501e4f9c3e85c32ade7cea6ef6cd6f9d Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Mon, 24 Jun 2019 14:38:44 -0500
Subject: [PATCH 324/760] Switched pair_style kim doc to "KIM Portable Model"
 terminology

---
 doc/src/pair_kim.txt | 23 ++++++++++++-----------
 1 file changed, 12 insertions(+), 11 deletions(-)

diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt
index 86d13808b0..41593675ba 100644
--- a/doc/src/pair_kim.txt
+++ b/doc/src/pair_kim.txt
@@ -27,11 +27,12 @@ potentials to enable their use in LAMMPS scripts.
 
 The preferred interface for using interatomic models archived in
 OpenKIM is the "kim_commands interface"_kim_commands.html. That
-interface supports both "KIM Models" that conform to the KIM API
-and can be used by any KIM-compliant simulation code, and
+interface supports both "KIM Portable Models" (PMs) that conform to the
+KIM API Portable Model Interface (PMI) and can be used by any
+simulation code that conforms to the KIM API/PMI, and
 "KIM Simulator Models" that are natively implemented within a single
 simulation code (like LAMMPS) and can only be used with it.
-The {pair_style kim} command is limited to KIM Models. It is
+The {pair_style kim} command is limited to KIM PMs. It is
 used by the "kim_commands interface"_kim_commands.html as needed.
 
 NOTE: Since {pair_style kim} is called by {kim_interactions} as needed,
@@ -39,23 +40,23 @@ is not recommended to be directly used in input scripts.
 
 :line
 
-The argument {model} is the name of the KIM model for a specific
-potential as KIM defines it.  For potentials archived in OpenKIM
+The argument {model} is the name of the KIM PM.
+For potentials archived in OpenKIM
 this is the extended KIM ID (see "kim_commands"_kim_commands.html
-for details). LAMMPS can invoke any KIM Model, however there can
-be incompatibilities (for example unit matching issues).
+for details). LAMMPS can invoke any KIM PM, however there can
+be incompatibilities (for example due to unit matching issues).
 In the event of an incompatibility, the code will terminate with
 an error message. Check both the LAMMPS and KIM log files for details.
 
 Only a single {pair_coeff} command is used with the {kim} style, which
 specifies the mapping of LAMMPS atom types to the species supported by
-the KIM Model.  This is done by specifying {N} additional arguments
+the KIM PM.  This is done by specifying {N} additional arguments
 after the * * in the {pair_coeff} command, where {N} is the number of
 LAMMPS atom types:
 
 N element names = mapping of KIM elements to atom types :ul
 
-For example, consider a KIM Model that supports Si and C species.
+For example, consider a KIM PM that supports Si and C species.
 If the LAMMPS simulation has four atom types, where the first three are Si,
 and the fourth is C, the following {pair_coeff} command would be used:
 
@@ -63,14 +64,14 @@ pair_coeff * * Si Si Si C :pre
 
 The first two arguments must be * * so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1, 2, and 3 to Si as
-defined within KIM Model.  The final C argument maps LAMMPS atom type 4 to C.
+defined within KIM PM.  The final C argument maps LAMMPS atom type 4 to C.
 
 :line
 
 In addition to the usual LAMMPS error messages, the KIM library itself
 may generate errors, which should be printed to the screen.  In this
 case it is also useful to check the {kim.log} file for additional error
-information.  The file kim.log should be generated in the same
+information.  The file {kim.log} should be generated in the same
 directory where LAMMPS is running.
 
 To download, build, and install the KIM library on your system, see

From 4284a4fac41a36d0d897ff9a3f079719f57973a0 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Mon, 24 Jun 2019 14:51:35 -0500
Subject: [PATCH 325/760] Changed me to me_si and fixed some typos in comments

---
 src/KIM/kim_units.cpp | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/KIM/kim_units.cpp b/src/KIM/kim_units.cpp
index fe90d58e9e..40f4917601 100644
--- a/src/KIM/kim_units.cpp
+++ b/src/KIM/kim_units.cpp
@@ -76,9 +76,9 @@ double const Nav = 6.022140857e23;       // [unitless] Avogadro's number
                                          //   (NIST value)
 // double const Nav = 6.02214076e23;     // [unitless] Avogadro's number
                                          //   (official value May 2019)
-double const me = 9.10938356e-31;        // [kg] electron rest mass
+double const me_si = 9.10938356e-31;     // [kg] electron rest mass
                                          //   (NIST value)
-// double me = 9.10938291e-31;           // [kg] electron rest mass
+// double me_si = 9.10938291e-31;        // [kg] electron rest mass
 double const e_si = 1.6021766208e-19;    // [C] elementary charge
                                          //   (charge of an electron/proton)
                                          //   (NIST value)
@@ -114,8 +114,9 @@ double const attogram_si = 1e-21;          // [kg[ attogram
 double const atu_si = 2.418884326509e-17;  // [s] atomic time unit
                                            //   ( = hbar/E_h where E_h is the
                                            //   Hartree energy) (NIST value)
-double const atu_electron_si = atu_si*sqrt(amu_si/me); // [s] atomic time unit
-                                                       //   used in electron system (see https://sourceforge.net/p/lammps/mailman/lammps-users/thread/BCA2BDB2-BA03-4280-896F-1E6120EF47B2%40caltech.edu/)
+double const atu_electron_si = atu_si*sqrt(amu_si/me_si);
+                                          // [s] atomic time unit
+                                          //   used in electron system (see https://sourceforge.net/p/lammps/mailman/lammps-users/thread/BCA2BDB2-BA03-4280-896F-1E6120EF47B2%40caltech.edu/)
 double const microsecond_si = 1e-6;        // [s] microsecond
 double const nanosecond_si = 1e-9;         // [s] nanosecond
 double const picosecond_si = 1e-12;        // [s] picosecond
@@ -130,13 +131,12 @@ double const amu_per_bohrcu_si = amu_si/pow(bohr_si,3);  // [kg/m^3] amu/bohr^3
 double const picogram_per_micrometercu_si =
              picogram_si/pow(micrometer_si,3); // [kg/m^3] picogram/micrometer^3
 double const attogram_per_nanometercu_si =
-             attogram_si/pow(nanometer_si,3);  // [kg/m^3] attogram/
-                                               //    nanomaterial^3
+             attogram_si/pow(nanometer_si,3);  // [kg/m^3] attogram/nanometer^3
 
 /*----------------------
    Energy/torque units
 ------------------------ */
-double const kcal_si = 4184.0;              // [J] kilocalroie (heat energy
+double const kcal_si = 4184.0;              // [J] kilocalorie (heat energy
                                             //   involved in warming up one
                                             //   kilogram of water by one
                                             //   degree Kelvin)
@@ -155,8 +155,8 @@ double const erg_si = 1e-7;                 // [J] erg
 double const dyne_centimeter_si = 1e-7;     // [J[ dyne*centimeter
 double const picogram_micrometersq_per_microsecondsq_si =
              picogram_si*pow(micrometer_si,2)/pow(microsecond_si,2);
-                                            // [J] pigogram*micrometer^2/
-                                            //   micorsecond^2
+                                            // [J] picogram*micrometer^2/
+                                            //   microsecond^2
 double const attogram_nanometersq_per_nanosecondsq_si =
              attogram_si*pow(nanometer_si,2)/pow(nanosecond_si,2);
                                             // [J] attogram*nanometer^2/

From 86d878a7eb4b73432eab53538a2c114571be63e0 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Mon, 24 Jun 2019 15:26:41 -0500
Subject: [PATCH 326/760] Updated language on availability of ADP potentials in
 OpenKIM

---
 doc/src/pair_adp.txt | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/doc/src/pair_adp.txt b/doc/src/pair_adp.txt
index d5b07e8431..de6717a6c3 100644
--- a/doc/src/pair_adp.txt
+++ b/doc/src/pair_adp.txt
@@ -49,12 +49,11 @@ Note that ADP potentials obtained from NIST must be converted
 into the extended DYNAMO {setfl} format discussed below.
 :l
 
-The OpenKIM Project at https://openkim.org provides ADP potentials
-as Simulator Models that can be used directly in LAMMPS with
-the "kim_commands interface"_kim_commands.html.
+The OpenKIM Project at https://openkim.org/browse/models/by-type provides
+ADP potentials that can be used directly in LAMMPS with the "kim_commands
+interface"_kim_commands.html.
 :l
 
-
 :line
 
 Only a single pair_coeff command is used with the {adp} style which

From 423eebda25f381c0cdd6a9e17815204c3081811c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jun 2019 05:57:48 -0400
Subject: [PATCH 327/760] restore header

---
 src/CLASS2/pair_lj_class2_coul_long.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index 7bc67a5afa..c92c7b78f1 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -2,10 +2,12 @@
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
+
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
    certain rights in this software.  This software is distributed under
    the GNU General Public License.
+
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 

From 50e76ff7a1369efdb1c6238d0c937d802db10f6f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jun 2019 05:59:29 -0400
Subject: [PATCH 328/760] restore virtual keyword and empty lines in comments

---
 src/CLASS2/pair_lj_class2_coul_long.h | 15 ++++++++++++++-
 1 file changed, 14 insertions(+), 1 deletion(-)

diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h
index 447191ea1f..50d7092541 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.h
+++ b/src/CLASS2/pair_lj_class2_coul_long.h
@@ -2,10 +2,12 @@
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
+
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
    certain rights in this software.  This software is distributed under
    the GNU General Public License.
+
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
@@ -29,7 +31,7 @@ class PairLJClass2CoulLong : public Pair {
   virtual void compute(int, int);
   virtual void settings(int, char **);
   void coeff(int, char **);
-  void init_style();
+  virtual void init_style();
   virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
@@ -62,17 +64,28 @@ class PairLJClass2CoulLong : public Pair {
 #endif
 
 /* ERROR/WARNING messages:
+
 E: Illegal ... command
+
 Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
+
 E: Incorrect args for pair coefficients
+
 Self-explanatory.  Check the input script or data file.
+
 E: Pair style lj/class2/coul/long requires atom attribute q
+
 The atom style defined does not have this attribute.
+
 E: Pair style requires a KSpace style
+
 No kspace style is defined.
+
 E: Pair cutoff < Respa interior cutoff
+
 One or more pairwise cutoffs are too short to use with the specified
 rRESPA cutoffs.
+
 */

From 6a6d08e18ef9f47e679dd79b841bdc1faf05d849 Mon Sep 17 00:00:00 2001
From: Julien Devemy <julien.devemy@uca.fr>
Date: Tue, 25 Jun 2019 12:01:29 +0200
Subject: [PATCH 329/760] Better compute_pressure hybrid and doc

---
 doc/src/compute_pressure.txt |  8 ++++--
 src/compute_pressure.cpp     | 50 ++++++++++++++++++++++++++----------
 2 files changed, 42 insertions(+), 16 deletions(-)

diff --git a/doc/src/compute_pressure.txt b/doc/src/compute_pressure.txt
index bd6e38e392..fd9bfb7aff 100644
--- a/doc/src/compute_pressure.txt
+++ b/doc/src/compute_pressure.txt
@@ -16,12 +16,13 @@ ID, group-ID are documented in "compute"_compute.html command
 pressure = style name of this compute command
 temp-ID = ID of compute that calculates temperature, can be NULL if not needed
 zero or more keywords may be appended
-keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} :ul
+keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} or {hybridpair} :ul
 
 [Examples:]
 
 compute 1 all pressure thermo_temp
-compute 1 all pressure NULL pair bond :pre
+compute 1 all pressure NULL pair bond
+compute 1 all pressure NULL hybridpair lj/cut :pre
 
 [Description:]
 
@@ -67,6 +68,9 @@ extra keywords are listed, then only those components are summed to
 compute temperature or ke and/or the virial.  The {virial} keyword
 means include all terms except the kinetic energy {ke}.
 
+The {hybridpair} keyword means to only include contribution
+from a subpair in a {hybrid} or {hybrid/overlay} pair style.
+
 Details of how LAMMPS computes the virial efficiently for the entire
 system, including for many-body potentials and accounting for the
 effects of periodic boundary conditions are discussed in
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index 8381e04fa8..96f577219d 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -81,8 +81,37 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
     int iarg = 4;
     while (iarg < narg) {
       if (strcmp(arg[iarg],"ke") == 0) keflag = 1;
-      else if (strcmp(arg[iarg],"hybridpair") == 0) 
-        hybridpairflag = force->inumeric(FLERR, arg[++iarg]);
+      else if (strcmp(arg[iarg],"hybridpair") == 0) {
+        int n = strlen(arg[++iarg]) + 1;
+        if (lmp->suffix) n += strlen(lmp->suffix) + 1;
+        pstyle = new char[n];
+        strcpy(pstyle,arg[iarg++]);
+
+        nsub = 0;
+
+        if (narg > iarg) {
+          if (isdigit(arg[iarg][0])) {
+            nsub = force->inumeric(FLERR,arg[iarg]);
+            ++iarg;
+            if (nsub <= 0)
+              error->all(FLERR,"Illegal compute pressure command");
+          }
+        }
+
+        // check if pair style with and without suffix exists
+
+        hybridpair = (Pair *) force->pair_match(pstyle,1,nsub);
+        if (!hybridpair && lmp->suffix) {
+          strcat(pstyle,"/");
+          strcat(pstyle,lmp->suffix);
+          hybridpair = (Pair *) force->pair_match(pstyle,1,nsub);
+        }
+
+        if (!hybridpair)
+          error->all(FLERR,"Unrecognized pair style in compute pressure command");
+
+        hybridpairflag = 1;
+      }
       else if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
       else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1;
       else if (strcmp(arg[iarg],"angle") == 0) angleflag = 1;
@@ -144,12 +173,7 @@ void ComputePressure::init()
   nvirial = 0;
   vptr = NULL;
 
-  if (hybridpairflag > 0 && force->pair) {
-    if (strstr(force->pair_style, "hybrid")) {
-      PairHybrid *ph = (PairHybrid *) force->pair;
-      if (hybridpairflag <= ph->nstyles) nvirial++;
-    }
-  }
+  if (hybridpairflag && force->pair) nvirial++;
   if (pairflag && force->pair) nvirial++;
   if (bondflag && atom->molecular && force->bond) nvirial++;
   if (angleflag && atom->molecular && force->angle) nvirial++;
@@ -162,12 +186,10 @@ void ComputePressure::init()
   if (nvirial) {
     vptr = new double*[nvirial];
     nvirial = 0;
-    if (hybridpairflag > 0 && force->pair) {
-      if (strstr(force->pair_style, "hybrid")) {
-        PairHybrid *ph = (PairHybrid *) force->pair;
-        if (hybridpairflag <= ph->nstyles)
-          vptr[nvirial++] = ph->styles[hybridpairflag-1]->virial;
-      }
+    if (hybridpairflag && force->pair) {
+      PairHybrid *ph = (PairHybrid *) force->pair;
+      ph->no_virial_fdotr_compute = 1;
+      vptr[nvirial++] = hybridpair->virial;
     }
     if (pairflag && force->pair) vptr[nvirial++] = force->pair->virial;
     if (bondflag && force->bond) vptr[nvirial++] = force->bond->virial;

From 61ddc98a5a9ef9d53dc7f3227262b755c20fb7f7 Mon Sep 17 00:00:00 2001
From: Julien Devemy <julien.devemy@uca.fr>
Date: Tue, 25 Jun 2019 13:30:41 +0200
Subject: [PATCH 330/760] Missing compute_pressure.h

---
 src/compute_pressure.h | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/compute_pressure.h b/src/compute_pressure.h
index 3259377bd8..31983e8e2c 100644
--- a/src/compute_pressure.h
+++ b/src/compute_pressure.h
@@ -42,10 +42,15 @@ class ComputePressure : public Compute {
   char *id_temp;
   double virial[6];
   int hybridpairflag;
+  class Pair *hybridpair;
   int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
   int fixflag,kspaceflag;
 
   void virial_compute(int, int);
+
+ private:
+  int nsub;
+  char *pstyle;
 };
 
 }

From 2fd924562b94c9fb4d1b6a933211416e07b3b869 Mon Sep 17 00:00:00 2001
From: Julien Devemy <julien.devemy@uca.fr>
Date: Tue, 25 Jun 2019 15:15:30 +0200
Subject: [PATCH 331/760] Spell correction

---
 doc/src/compute_pressure.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/compute_pressure.txt b/doc/src/compute_pressure.txt
index fd9bfb7aff..070376075e 100644
--- a/doc/src/compute_pressure.txt
+++ b/doc/src/compute_pressure.txt
@@ -69,7 +69,7 @@ compute temperature or ke and/or the virial.  The {virial} keyword
 means include all terms except the kinetic energy {ke}.
 
 The {hybridpair} keyword means to only include contribution
-from a subpair in a {hybrid} or {hybrid/overlay} pair style.
+from a sub-style in a {hybrid} or {hybrid/overlay} pair style.
 
 Details of how LAMMPS computes the virial efficiently for the entire
 system, including for many-body potentials and accounting for the

From e08146c31fa887300dbba54ee01e3f69782440e5 Mon Sep 17 00:00:00 2001
From: "Dan S. Bolintineanu" <dsbolin@sandia.gov>
Date: Tue, 25 Jun 2019 12:06:18 -0600
Subject: [PATCH 332/760] Allow twisting torque to be used without rolling
 torque in pair granular

---
 src/GRANULAR/pair_granular.cpp | 39 +++++++++++++++++-----------------
 1 file changed, 20 insertions(+), 19 deletions(-)

diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 913f6f8b59..77b1981786 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -475,16 +475,12 @@ void PairGranular::compute(int eflag, int vflag)
           fs3 = -Ft*vtr3;
         }
 
-        //****************************************
-        // rolling resistance
-        //****************************************
-
-        if (roll_model[itype][jtype] != ROLL_NONE) {
+	if (roll_model[itype][jtype] != ROLL_NONE ||
+	    twist_model[itype][jtype] != TWIST_NONE){
           relrot1 = omega[i][0] - omega[j][0];
           relrot2 = omega[i][1] - omega[j][1];
           relrot3 = omega[i][2] - omega[j][2];
-
-          // rolling velocity,
+	  // rolling velocity,
           // see eq. 31 of Wang et al, Particuology v 23, p 49 (2015)
           // this is different from the Marshall papers,
           // which use the Bagi/Kuhn formulation
@@ -492,7 +488,12 @@ void PairGranular::compute(int eflag, int vflag)
           // - 0.5*((radj-radi)/radsum)*vtr1;
           // - 0.5*((radj-radi)/radsum)*vtr2;
           // - 0.5*((radj-radi)/radsum)*vtr3;
+	}
+        //****************************************
+        // rolling resistance
+        //****************************************
 
+        if (roll_model[itype][jtype] != ROLL_NONE) {
           vrl1 = Reff*(relrot2*nz - relrot3*ny);
           vrl2 = Reff*(relrot3*nx - relrot1*nz);
           vrl3 = Reff*(relrot1*ny - relrot2*nx);
@@ -1231,10 +1232,10 @@ void PairGranular::write_restart(FILE *fp)
         fwrite(&tangential_model[i][j],sizeof(int),1,fp);
         fwrite(&roll_model[i][j],sizeof(int),1,fp);
         fwrite(&twist_model[i][j],sizeof(int),1,fp);
-        fwrite(&normal_coeffs[i][j],sizeof(double),4,fp);
-        fwrite(&tangential_coeffs[i][j],sizeof(double),3,fp);
-        fwrite(&roll_coeffs[i][j],sizeof(double),3,fp);
-        fwrite(&twist_coeffs[i][j],sizeof(double),3,fp);
+        fwrite(normal_coeffs[i][j],sizeof(double),4,fp);
+        fwrite(tangential_coeffs[i][j],sizeof(double),3,fp);
+        fwrite(roll_coeffs[i][j],sizeof(double),3,fp);
+        fwrite(twist_coeffs[i][j],sizeof(double),3,fp);
         fwrite(&cutoff_type[i][j],sizeof(double),1,fp);
       }
     }
@@ -1261,10 +1262,10 @@ void PairGranular::read_restart(FILE *fp)
           fread(&tangential_model[i][j],sizeof(int),1,fp);
           fread(&roll_model[i][j],sizeof(int),1,fp);
           fread(&twist_model[i][j],sizeof(int),1,fp);
-          fread(&normal_coeffs[i][j],sizeof(double),4,fp);
-          fread(&tangential_coeffs[i][j],sizeof(double),3,fp);
-          fread(&roll_coeffs[i][j],sizeof(double),3,fp);
-          fread(&twist_coeffs[i][j],sizeof(double),3,fp);
+          fread(normal_coeffs[i][j],sizeof(double),4,fp);
+          fread(tangential_coeffs[i][j],sizeof(double),3,fp);
+          fread(roll_coeffs[i][j],sizeof(double),3,fp);
+          fread(twist_coeffs[i][j],sizeof(double),3,fp);
           fread(&cutoff_type[i][j],sizeof(double),1,fp);
         }
         MPI_Bcast(&normal_model[i][j],1,MPI_INT,0,world);
@@ -1272,10 +1273,10 @@ void PairGranular::read_restart(FILE *fp)
         MPI_Bcast(&tangential_model[i][j],1,MPI_INT,0,world);
         MPI_Bcast(&roll_model[i][j],1,MPI_INT,0,world);
         MPI_Bcast(&twist_model[i][j],1,MPI_INT,0,world);
-        MPI_Bcast(&normal_coeffs[i][j],4,MPI_DOUBLE,0,world);
-        MPI_Bcast(&tangential_coeffs[i][j],3,MPI_DOUBLE,0,world);
-        MPI_Bcast(&roll_coeffs[i][j],3,MPI_DOUBLE,0,world);
-        MPI_Bcast(&twist_coeffs[i][j],3,MPI_DOUBLE,0,world);
+        MPI_Bcast(normal_coeffs[i][j],4,MPI_DOUBLE,0,world);
+        MPI_Bcast(tangential_coeffs[i][j],3,MPI_DOUBLE,0,world);
+        MPI_Bcast(roll_coeffs[i][j],3,MPI_DOUBLE,0,world);
+        MPI_Bcast(twist_coeffs[i][j],3,MPI_DOUBLE,0,world);
         MPI_Bcast(&cutoff_type[i][j],1,MPI_DOUBLE,0,world);
       }
     }

From f6319146b04b04e4887fdfe44a47ebc45544d97a Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Tue, 25 Jun 2019 15:03:24 -0500
Subject: [PATCH 333/760] Update kim_query to new interface

---
 src/KIM/kim_query.cpp | 24 ++++++++++++++++++++----
 src/KIM/kim_query.h   |  3 +--
 2 files changed, 21 insertions(+), 6 deletions(-)

diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index e4818abc94..2bb404ec26 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -51,7 +51,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Designed for use with the kim-api-2.0.2 (and newer) package
+   Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
@@ -61,7 +61,9 @@
 #include "comm.h"
 #include "error.h"
 #include "input.h"
+#include "modify.h"
 #include "variable.h"
+#include "fix_store_kim.h"
 
 #if defined(LMP_KIM_CURL)
 #include <sys/types.h>
@@ -77,7 +79,7 @@ struct WriteBuf {
   size_t sizeleft;
 };
 
-static char *do_query(char *, int, char **, int, MPI_Comm);
+static char *do_query(char *, char *, int, char **, int, MPI_Comm);
 static size_t write_callback(void *, size_t, size_t, void *);
 
 #endif
@@ -90,12 +92,23 @@ void KimQuery::command(int narg, char **arg)
 
   if (narg < 2) error->all(FLERR,"Illegal kim_query command");
 
+  // check if we had a kim_init command by finding fix STORE/KIM
+  // retrieve model name.
+  char * model_name;
+
+  int ifix = modify->find_fix("KIM_MODEL_STORE");
+  if (ifix >= 0) {
+    FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
+    model_name = (char *)fix_store->getptr("model_name");
+  } else error->all(FLERR,"Must use 'kim_init' before 'kim_query'");
+
+
   varname = arg[0];
   function = arg[1];
 
 #if defined(LMP_KIM_CURL)
 
-  value = do_query(function, narg-2, arg+2, comm->me, world);
+  value = do_query(function, model_name, narg-2, arg+2, comm->me, world);
 
   // check for valid result
   // on error the content of "value" is a '\0' byte
@@ -147,7 +160,8 @@ size_t write_callback(void *data, size_t size, size_t nmemb, void *userp)
   return 0; // done
 }
 
-char *do_query(char *qfunction, int narg, char **arg, int rank, MPI_Comm comm)
+char *do_query(char *qfunction, char * model_name, int narg, char **arg,
+               int rank, MPI_Comm comm)
 {
   char value[512], *retval;
 
@@ -173,6 +187,8 @@ char *do_query(char *qfunction, int narg, char **arg, int rank, MPI_Comm comm)
       url += qfunction;
 
       std::string query(arg[0]);
+      query += "&model=";
+      query += model_name;
       for (int i=1; i < narg; ++i) {
         query += '&';
         query += arg[i];
diff --git a/src/KIM/kim_query.h b/src/KIM/kim_query.h
index 3644e4519b..b5433def79 100644
--- a/src/KIM/kim_query.h
+++ b/src/KIM/kim_query.h
@@ -51,7 +51,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Designed for use with the kim-api-2.0.2 (and newer) package
+   Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
 #ifdef COMMAND_CLASS
@@ -71,7 +71,6 @@ class KimQuery : protected Pointers {
  public:
   KimQuery(class LAMMPS *lmp) : Pointers(lmp) {};
   void command(int, char **);
-
 };
 
 }

From f1dfcaf514948935724df4b0b754adecfca3cf04 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 25 Jun 2019 14:47:21 -0600
Subject: [PATCH 334/760] WIP

---
 src/KOKKOS/pair_snap_kokkos.h      |   25 +-
 src/KOKKOS/pair_snap_kokkos_impl.h |  381 +++++---
 src/KOKKOS/sna_kokkos.h            |   51 +-
 src/KOKKOS/sna_kokkos_impl.h       | 1461 +++++++++++++++++-----------
 4 files changed, 1183 insertions(+), 735 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index b2019879ed..8be0bf9afb 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -31,7 +31,10 @@ PairStyle(snap/kk/host,PairSNAPKokkos<LMPHostType>)
 namespace LAMMPS_NS {
 
 template<int NEIGHFLAG, int EVFLAG>
-struct TagPairSNAP{};
+struct TagPairSNAPCompute{};
+
+struct TagPairSNAPBeta{};
+struct TagPairSNAPBispectrum{};
 
 template<class DeviceType>
 class PairSNAPKokkos : public PairSNAP {
@@ -53,11 +56,17 @@ public:
 
   template<int NEIGHFLAG, int EVFLAG>
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<NEIGHFLAG,EVFLAG> >::member_type& team) const;
+  void operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<NEIGHFLAG,EVFLAG> >::member_type& team) const;
 
   template<int NEIGHFLAG, int EVFLAG>
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT&) const;
+  void operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBeta>::member_type& team) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairSNAPBispectrum,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBispectrum>::member_type& team) const;
 
   template<int NEIGHFLAG>
   KOKKOS_INLINE_FUNCTION
@@ -82,10 +91,14 @@ protected:
   SNAKokkos<DeviceType> snaKK;
 
   // How much parallelism to use within an interaction
-  int vector_length;
+  int vector_length,team_size;
+  int team_scratch_size;
+  int thread_scratch_size;
 
   int eflag,vflag;
 
+  void compute_beta();
+  void compute_bispectrum();
   void allocate();
   //void read_files(char *, char *);
   /*template<class DeviceType>
@@ -117,7 +130,9 @@ inline double dist2(double* x,double* y);
   Kokkos::View<F_FLOAT*, DeviceType> d_radelem;              // element radii
   Kokkos::View<F_FLOAT*, DeviceType> d_wjelem;               // elements weights
   Kokkos::View<F_FLOAT**, Kokkos::LayoutRight, DeviceType> d_coeffelem;           // element bispectrum coefficients
-  Kokkos::View<T_INT*, DeviceType> d_map;                     // mapping from atom types to elements
+  Kokkos::View<T_INT*, DeviceType> d_map;                    // mapping from atom types to elements
+  Kokkos::View<F_FLOAT**, DeviceType> d_beta;                // betas for all atoms in list
+  Kokkos::View<F_FLOAT**, DeviceType> d_bispectrum;          // bispectrum components for all atoms in list
 
   typedef Kokkos::DualView<F_FLOAT**, DeviceType> tdual_fparams;
   tdual_fparams k_cutsq;
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 0ec4ed0995..687c9dc7cb 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -186,31 +186,45 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   snaKK.nmax = max_neighs;
 
-  T_INT team_scratch_size = snaKK.size_team_scratch_arrays();
-  T_INT thread_scratch_size = snaKK.size_thread_scratch_arrays();
+  team_scratch_size = snaKK.size_team_scratch_arrays();
+  thread_scratch_size = snaKK.size_thread_scratch_arrays();
 
   //printf("Sizes: %i %i\n",team_scratch_size/1024,thread_scratch_size/1024);
   int team_size_max = Kokkos::TeamPolicy<DeviceType>::team_size_max(*this);
-  int vector_length = 8;
+  vector_length = 8;
 #ifdef KOKKOS_ENABLE_CUDA
-  int team_size = 32;//max_neighs;
+  team_size = 32;//max_neighs;
   if (team_size*vector_length > team_size_max)
     team_size = team_size_max/vector_length;
 #else
-  int team_size = 1;
+  team_size = 1;
 #endif
 
+  if (beta_max < list->inum) { // TODO: no init
+    d_beta = Kokkos::View<F_FLOAT**, DeviceType>("PairSNAPKokkos:beta",
+     list->inum,ncoeff);
+    d_bispectrum = Kokkos::View<F_FLOAT**, DeviceType>("PairSNAPKokkos:bispectrum",
+     list->inum,ncoeff);
+    beta_max = list->inum;
+  }
+
+  // compute dE_i/dB_i = beta_i for all i in list
+
+  if (quadraticflag || eflag) 
+    compute_bispectrum();
+  compute_beta();
+
   EV_FLOAT ev;
 
   if (eflag) {
     if (neighflag == HALF) {
-      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<HALF,1> > policy(inum,team_size,vector_length);
+      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<HALF,1> > policy(inum,team_size,vector_length);
       Kokkos::parallel_reduce(policy
           .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
           .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
         ,*this,ev);
     } else if (neighflag == HALFTHREAD) {
-      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<HALFTHREAD,1> > policy(inum,team_size,vector_length);
+      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<HALFTHREAD,1> > policy(inum,team_size,vector_length);
       Kokkos::parallel_reduce(policy
           .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
           .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
@@ -218,13 +232,13 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     }
   } else {
     if (neighflag == HALF) {
-      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<HALF,0> > policy(inum,team_size,vector_length);
+      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<HALF,0> > policy(inum,team_size,vector_length);
       Kokkos::parallel_for(policy
           .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
           .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
         ,*this);
     } else if (neighflag == HALFTHREAD) {
-      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<HALFTHREAD,0> > policy(inum,team_size,vector_length);
+      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<HALFTHREAD,0> > policy(inum,team_size,vector_length);
       Kokkos::parallel_for(policy
           .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
           .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
@@ -232,11 +246,6 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     }
   }
 
-//static int step =0;
-//step++;
-//if (step%10==0)
-//        printf(" %e %e %e %e %e (%e %e): %e\n",t1,t2,t3,t4,t5,t6,t7,t1+t2+t3+t4+t5);
-
   if (need_dup)
     Kokkos::Experimental::contribute(f, dup_f);
 
@@ -275,6 +284,153 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   }
 }
 
+/* ----------------------------------------------------------------------
+   compute beta
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairSNAPKokkos<DeviceType>::compute_beta()
+{
+  // TODO: use RangePolicy instead, or thread over ncoeff?
+  int inum = list->inum;
+  typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBeta> policy(inum,team_size,vector_length);
+  Kokkos::parallel_for(policy
+      .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
+      .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
+    ,*this);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBeta>::member_type& team) const {
+
+  const int ii = team.league_rank();
+  const int i = d_ilist[ii];
+  const int itype = type[i];
+  const int ielem = map[itype];
+  Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
+    d_coeffi(d_coeffelem,ielem,Kokkos::ALL);
+
+  for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+    d_beta(ii,icoeff) = d_coeffi[icoeff+1];
+
+  if (quadraticflag) {
+    int k = ncoeff+1;
+    for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+      double bveci = d_bispectrum(ii,icoeff);
+      d_beta(ii,icoeff) += d_coeffi[k]*bveci;
+      k++;
+      for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+        double bvecj = d_bispectrum(ii,jcoeff);
+        d_beta(ii,icoeff) += d_coeffi[k]*bvecj;
+        d_beta(ii,jcoeff) += d_coeffi[k]*bveci;
+        k++;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute bispectrum
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairSNAPKokkos<DeviceType>::compute_bispectrum()
+{
+  int inum = list->inum;
+  typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBispectrum> policy(inum,team_size,vector_length);
+  Kokkos::parallel_for(policy
+      .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
+      .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
+    ,*this);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPBispectrum,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBispectrum>::member_type& team) const {
+
+  const int ii = team.league_rank();
+  const int i = d_ilist[ii];
+  SNAKokkos<DeviceType> my_sna(snaKK,team);
+  const double xtmp = x(i,0);
+  const double ytmp = x(i,1);
+  const double ztmp = x(i,2);
+  const int itype = type[i];
+  const int ielem = d_map[itype];
+  const double radi = d_radelem[ielem];
+
+  const int num_neighs = d_numneigh[i];
+
+  // rij[][3] = displacements between atom I and those neighbors
+  // inside = indices of neighbors of I within cutoff
+  // wj = weights for neighbors of I within cutoff
+  // rcutij = cutoffs for neighbors of I within cutoff
+  // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
+
+  int ninside = 0;
+  Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,num_neighs),
+      [&] (const int jj, int& count) {
+    Kokkos::single(Kokkos::PerThread(team), [&] (){
+      T_INT j = d_neighbors(i,jj);
+      const F_FLOAT dx = x(j,0) - xtmp;
+      const F_FLOAT dy = x(j,1) - ytmp;
+      const F_FLOAT dz = x(j,2) - ztmp;
+
+      const int jtype = type(j);
+      const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
+      const int elem_j = d_map[jtype];
+
+      if ( rsq < rnd_cutsq(itype,jtype) )
+       count++;
+    });
+  },ninside);
+
+  if (team.team_rank() == 0)
+  Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,num_neighs),
+      [&] (const int jj, int& offset, bool final) {
+  //for (int jj = 0; jj < num_neighs; jj++) {
+    T_INT j = d_neighbors(i,jj);
+    const F_FLOAT dx = x(j,0) - xtmp;
+    const F_FLOAT dy = x(j,1) - ytmp;
+    const F_FLOAT dz = x(j,2) - ztmp;
+
+    const int jtype = type(j);
+    const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
+    const int elem_j = d_map[jtype];
+
+    if ( rsq < rnd_cutsq(itype,jtype) ) {
+      if (final) {
+        my_sna.rij(offset,0) = dx;
+        my_sna.rij(offset,1) = dy;
+        my_sna.rij(offset,2) = dz;
+        my_sna.inside[offset] = j;
+        my_sna.wj[offset] = d_wjelem[elem_j];
+        my_sna.rcutij[offset] = (radi + d_radelem[elem_j])*rcutfac;
+      }
+      offset++;
+    }
+  });
+  team.team_barrier();
+
+  // compute Ui, Zi, and Bi for atom I
+
+  my_sna.compute_ui(team,ninside);
+  team.team_barrier();
+
+  my_sna.compute_zi(team);
+  team.team_barrier();
+
+  my_sna.compute_bi(team);
+  team.team_barrier();
+
+  for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+    d_bispectrum(ii,icoeff) = my_sna.blist[icoeff];
+}
+
 /* ----------------------------------------------------------------------
    allocate all arrays
 ------------------------------------------------------------------------- */
@@ -354,7 +510,7 @@ void PairSNAPKokkos<DeviceType>::coeff(int narg, char **arg)
 template<class DeviceType>
 template<int NEIGHFLAG, int EVFLAG>
 KOKKOS_INLINE_FUNCTION
-void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT& ev) const {
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT& ev) const {
 
   // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
 
@@ -364,12 +520,12 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
   const int ii = team.league_rank();
   const int i = d_ilist[ii];
   SNAKokkos<DeviceType> my_sna(snaKK,team);
-  const double x_i = x(i,0);
-  const double y_i = x(i,1);
-  const double z_i = x(i,2);
-  const int type_i = type[i];
-  const int elem_i = d_map[type_i];
-  const double radi = d_radelem[elem_i];
+  const double xtmp = x(i,0);
+  const double ytmp = x(i,1);
+  const double ztmp = x(i,2);
+  const int itype = type[i];
+  const int ielem = d_map[itype];
+  const double radi = d_radelem[ielem];
 
   const int num_neighs = d_numneigh[i];
 
@@ -379,41 +535,38 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
   // rcutij = cutoffs for neighbors of I within cutoff
   // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
 
-  //Kokkos::Timer timer;
   int ninside = 0;
   Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,num_neighs),
       [&] (const int jj, int& count) {
     Kokkos::single(Kokkos::PerThread(team), [&] (){
       T_INT j = d_neighbors(i,jj);
-      const F_FLOAT dx = x(j,0) - x_i;
-      const F_FLOAT dy = x(j,1) - y_i;
-      const F_FLOAT dz = x(j,2) - z_i;
+      const F_FLOAT dx = x(j,0) - xtmp;
+      const F_FLOAT dy = x(j,1) - ytmp;
+      const F_FLOAT dz = x(j,2) - ztmp;
 
-      const int type_j = type(j);
+      const int jtype = type(j);
       const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
-      const int elem_j = d_map[type_j];
+      const int elem_j = d_map[jtype];
 
-      if ( rsq < rnd_cutsq(type_i,type_j) )
+      if ( rsq < rnd_cutsq(itype,jtype) )
        count++;
     });
   },ninside);
 
-  //t1 += timer.seconds(); timer.reset();
-
   if (team.team_rank() == 0)
   Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,num_neighs),
-      [&] (const int jj, int& offset, bool final){
+      [&] (const int jj, int& offset, bool final) {
   //for (int jj = 0; jj < num_neighs; jj++) {
     T_INT j = d_neighbors(i,jj);
-    const F_FLOAT dx = x(j,0) - x_i;
-    const F_FLOAT dy = x(j,1) - y_i;
-    const F_FLOAT dz = x(j,2) - z_i;
+    const F_FLOAT dx = x(j,0) - xtmp;
+    const F_FLOAT dy = x(j,1) - ytmp;
+    const F_FLOAT dz = x(j,2) - ztmp;
 
-    const int type_j = type(j);
+    const int jtype = type(j);
     const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
-    const int elem_j = d_map[type_j];
+    const int elem_j = d_map[jtype];
 
-    if ( rsq < rnd_cutsq(type_i,type_j) ) {
+    if ( rsq < rnd_cutsq(itype,jtype) ) {
       if (final) {
         my_sna.rij(offset,0) = dx;
         my_sna.rij(offset,1) = dy;
@@ -425,157 +578,85 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
       offset++;
     }
   });
-
-  //t2 += timer.seconds(); timer.reset();
-
   team.team_barrier();
-  // compute Ui, Zi, and Bi for atom I
+
+  // compute Ui, Yi for atom I
+
   my_sna.compute_ui(team,ninside);
-  //t3 += timer.seconds(); timer.reset();
   team.team_barrier();
-  my_sna.compute_zi(team);
-  //t4 += timer.seconds(); timer.reset();
-  team.team_barrier();
-
-  if (quadraticflag) {
-    my_sna.compute_bi(team);
-    team.team_barrier();
-    my_sna.copy_bi2bvec(team);
-    team.team_barrier();
-  }
 
   // for neighbors of I within cutoff:
-  // compute dUi/drj and dBi/drj
-  // Fij = dEi/dRj = -dEi/dRi => add to Fi, subtract from Fj
+  // compute Fij = dEi/dRj = -dEi/dRi 
+  // add to Fi, subtract from Fj
+
+  my_sna.compute_yi(team,d_beta,ii);
+  team.team_barrier();
 
   Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
-    d_coeffi(d_coeffelem,elem_i,Kokkos::ALL);
+    d_coeffi(d_coeffelem,ielem,Kokkos::ALL);
 
   Kokkos::parallel_for (Kokkos::TeamThreadRange(team,ninside),
       [&] (const int jj) {
   //for (int jj = 0; jj < ninside; jj++) {
     int j = my_sna.inside[jj];
 
-    //Kokkos::Timer timer2;
     my_sna.compute_duidrj(team,&my_sna.rij(jj,0),
                            my_sna.wj[jj],my_sna.rcutij[jj]);
-    //t6 += timer2.seconds(); timer2.reset();
-    my_sna.compute_dbidrj(team);
-    //t7 += timer2.seconds(); timer2.reset();
-    my_sna.copy_dbi2dbvec(team);
 
     Kokkos::single(Kokkos::PerThread(team), [&] (){
-    F_FLOAT fij[3];
 
-    fij[0] = 0.0;
-    fij[1] = 0.0;
-    fij[2] = 0.0;
-
-    // linear contributions
-
-    for (int k = 1; k <= ncoeff; k++) {
-      double bgb = d_coeffi[k];
-      fij[0] += bgb*my_sna.dbvec(k-1,0);
-      fij[1] += bgb*my_sna.dbvec(k-1,1);
-      fij[2] += bgb*my_sna.dbvec(k-1,2);
-    }
-
-    if (quadraticflag) {
-
-      int k = ncoeff+1;
-      for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-        double bveci = my_sna.bvec[icoeff];
-        double fack = d_coeffi[k]*bveci;
-        double dbvecix = my_sna.dbvec(icoeff,0);
-        double dbveciy = my_sna.dbvec(icoeff,1);
-        double dbveciz = my_sna.dbvec(icoeff,2);
-        fij[0] += fack*dbvecix;
-        fij[1] += fack*dbveciy;
-        fij[2] += fack*dbveciz;
-        k++;
-        for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-          double facki = d_coeffi[k]*bveci;
-          double fackj = d_coeffi[k]*my_sna.bvec[jcoeff];
-          fij[0] += facki*my_sna.dbvec(jcoeff,0)+fackj*dbvecix;
-          fij[1] += facki*my_sna.dbvec(jcoeff,1)+fackj*dbveciy;
-          fij[2] += facki*my_sna.dbvec(jcoeff,2)+fackj*dbveciz;
-          k++;
+      F_FLOAT fij[3];
+      my_sna.compute_deidrj(team,fij);
+      
+      a_f(i,0) += fij[0];
+      a_f(i,1) += fij[1];
+      a_f(i,2) += fij[2];
+      a_f(j,0) -= fij[0];
+      a_f(j,1) -= fij[1];
+      a_f(j,2) -= fij[2];
+      
+      // tally global and per-atom virial contribution
+      
+      if (EVFLAG) {
+        if (vflag_either) {
+          v_tally_xyz<NEIGHFLAG>(ev,i,j,
+            fij[0],fij[1],fij[2],
+            -my_sna.rij(jj,0),-my_sna.rij(jj,1),
+            -my_sna.rij(jj,2));
         }
       }
-    }
-
-    // Hard-coded ZBL potential
-    //const double dx = my_sna.rij(jj,0);
-    //const double dy = my_sna.rij(jj,1);
-    //const double dz = my_sna.rij(jj,2);
-    //const double fdivr = -1.5e6/pow(dx*dx + dy*dy + dz*dz,7.0);
-    //fij[0] += dx*fdivr;
-    //fij[1] += dy*fdivr;
-    //fij[2] += dz*fdivr;
-
-    //OK
-    //printf("%lf %lf %lf %lf %lf %lf %lf %lf %lf SNAP-COMPARE: FIJ\n"
-    //    ,x(i,0),x(i,1),x(i,2),x(j,0),x(j,1),x(j,2),fij[0],fij[1],fij[2] );
-    a_f(i,0) += fij[0];
-    a_f(i,1) += fij[1];
-    a_f(i,2) += fij[2];
-    a_f(j,0) -= fij[0];
-    a_f(j,1) -= fij[1];
-    a_f(j,2) -= fij[2];
-
-    // tally global and per-atom virial contribution
-
-    if (EVFLAG) {
-      if (vflag_either) {
-        v_tally_xyz<NEIGHFLAG>(ev,i,j,
-          fij[0],fij[1],fij[2],
-          -my_sna.rij(jj,0),-my_sna.rij(jj,1),
-          -my_sna.rij(jj,2));
-      }
-    }
-
+      
     });
   });
-  //t5 += timer.seconds(); timer.reset();
 
   // tally energy contribution
 
   if (EVFLAG) {
     if (eflag_either) {
 
-      if (!quadraticflag) {
-        my_sna.compute_bi(team);
-        team.team_barrier();
-        my_sna.copy_bi2bvec(team);
-        team.team_barrier();
-      }
-
-      // E = beta.B + 0.5*B^t.alpha.B
-      // coeff[k] = beta[k-1] or
-      // coeff[k] = alpha_ii or
-      // coeff[k] = alpha_ij = alpha_ji, j != i
-
       Kokkos::single(Kokkos::PerTeam(team), [&] () {
 
         // evdwl = energy of atom I, sum over coeffs_k * Bi_k
 
         double evdwl = d_coeffi[0];
-
+        
+        // E = beta.B + 0.5*B^t.alpha.B
+        
         // linear contributions
-        // could use thread vector range on this loop
-
-        for (int k = 1; k <= ncoeff; k++)
-          evdwl += d_coeffi[k]*my_sna.bvec[k-1];
-
+        
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+          evdwl += d_coeffi[icoeff+1]*d_bispectrum(ii,icoeff);
+        
         // quadratic contributions
-
+        
         if (quadraticflag) {
           int k = ncoeff+1;
           for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-            double bveci = my_sna.bvec[icoeff];
+            double bveci = d_bispectrum(ii,icoeff);
             evdwl += 0.5*d_coeffi[k++]*bveci*bveci;
             for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-              evdwl += d_coeffi[k++]*bveci*my_sna.bvec[jcoeff];
+              double bvecj = d_bispectrum(ii,jcoeff);
+              evdwl += d_coeffi[k++]*bveci*bvecj;
             }
           }
         }
@@ -591,9 +672,9 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
 template<class DeviceType>
 template<int NEIGHFLAG, int EVFLAG>
 KOKKOS_INLINE_FUNCTION
-void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAP<NEIGHFLAG,EVFLAG> >::member_type& team) const {
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPCompute<NEIGHFLAG,EVFLAG> >::member_type& team) const {
   EV_FLOAT ev;
-  this->template operator()<NEIGHFLAG,EVFLAG>(TagPairSNAP<NEIGHFLAG,EVFLAG>(), team, ev);
+  this->template operator()<NEIGHFLAG,EVFLAG>(TagPairSNAPCompute<NEIGHFLAG,EVFLAG>(), team, ev);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index 40e5fe0ad4..ff2541dca3 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -25,7 +25,11 @@
 
 namespace LAMMPS_NS {
 
-struct SNAKK_LOOPINDICES {
+struct SNAKK_ZINDICES {
+  int j1, j2, j, ma1min, ma2max, mb1min, mb2max, na, nb, jju;
+};
+
+struct SNAKK_BINDICES {
   int j1, j2, j;
 };
 
@@ -35,9 +39,9 @@ class SNAKokkos {
 public:
   typedef Kokkos::View<int*, DeviceType> t_sna_1i;
   typedef Kokkos::View<double*, DeviceType> t_sna_1d;
+  typedef Kokkos::View<double*, Kokkos::LayoutRight, DeviceType, Kokkos::MemoryTraits<Kokkos::Atomic> > t_sna_1d_atomic;
   typedef Kokkos::View<double**, Kokkos::LayoutRight, DeviceType> t_sna_2d;
   typedef Kokkos::View<double***, Kokkos::LayoutRight, DeviceType> t_sna_3d;
-  typedef Kokkos::View<double***, Kokkos::LayoutRight, DeviceType, Kokkos::MemoryTraits<Kokkos::Atomic> > t_sna_3d_atomic;
   typedef Kokkos::View<double***[3], Kokkos::LayoutRight, DeviceType> t_sna_4d;
   typedef Kokkos::View<double**[3], Kokkos::LayoutRight, DeviceType> t_sna_3d3;
   typedef Kokkos::View<double*****, Kokkos::LayoutRight, DeviceType> t_sna_5d;
@@ -76,9 +80,10 @@ inline
   KOKKOS_INLINE_FUNCTION
   void compute_zi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team);    // ForceSNAP
   KOKKOS_INLINE_FUNCTION
-  void compute_bi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team);    // ForceSNAP
+  void compute_yi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
+   const Kokkos::View<F_FLOAT**, DeviceType> &beta, const int ii); // ForceSNAP
   KOKKOS_INLINE_FUNCTION
-  void copy_bi2bvec(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team); //ForceSNAP
+  void compute_bi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team);    // ForceSNAP
 
   // functions for derivatives
 
@@ -87,7 +92,7 @@ inline
   KOKKOS_INLINE_FUNCTION
   void compute_dbidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team); //ForceSNAP
   KOKKOS_INLINE_FUNCTION
-  void copy_dbi2dbvec(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team); //ForceSNAP
+  void compute_deidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double *); // ForceSNAP
   KOKKOS_INLINE_FUNCTION
   double compute_sfac(double, double); // add_uarraytot, compute_duarray
   KOKKOS_INLINE_FUNCTION
@@ -114,37 +119,41 @@ inline
 
   int twojmax, diagonalstyle;
   // Per InFlight Particle
-  t_sna_3d barray;
-  t_sna_3d uarraytot_r, uarraytot_i;
-  t_sna_3d_atomic uarraytot_r_a, uarraytot_i_a;
-  t_sna_5d zarray_r, zarray_i;
+  t_sna_1d blist;
+  t_sna_1d ulisttot_r, ulisttot_i;
+  t_sna_1d_atomic ulisttot_r_a, ulisttot_i_a;
+  t_sna_1d zlist_r, zlist_i;
 
   // Per InFlight Interaction
-  t_sna_3d uarray_r, uarray_i;
-
-  Kokkos::View<double*, Kokkos::LayoutRight, DeviceType> bvec;
+  t_sna_1d ulist_r, ulist_i;
+  t_sna_1d ylist_r, ylist_i;
 
   // derivatives of data
-  Kokkos::View<double*[3], Kokkos::LayoutRight, DeviceType> dbvec;
-  t_sna_4d duarray_r, duarray_i;
-  t_sna_4d dbarray;
+  t_sna_2d dulist_r, dulist_i;
+  t_sna_2d dblist;
 
 private:
   double rmin0, rfac0;
 
   //use indexlist instead of loops, constructor generates these
-  // Same accross all SNAKokkos
-  Kokkos::View<SNAKK_LOOPINDICES*, DeviceType> idxj,idxj_full;
-  int idxj_max,idxj_full_max;
+  // Same across all SNAKokkos
+  Kokkos::View<SNAKK_ZINDICES*, DeviceType> idxz;
+  Kokkos::View<SNAKK_BINDICES*, DeviceType> idxb;
+  int idxcg_max, idxu_max, idxz_max, idxb_max;
+  Kokkos::View<int***, DeviceType> idxcg_block;
+  Kokkos::View<int*, DeviceType> idxu_block;
+  Kokkos::View<int***, DeviceType> idxz_block;
+  Kokkos::View<int***, DeviceType> idxb_block;
+
   // data for bispectrum coefficients
 
   // Same accross all SNAKokkos
-  t_sna_5d cgarray;
+  t_sna_1d cglist;
   t_sna_2d rootpqarray;
 
-
   static const int nmaxfactorial = 167;
-  KOKKOS_INLINE_FUNCTION
+  static const double nfac_table[];
+  inline
   double factorial(int);
 
   KOKKOS_INLINE_FUNCTION
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index c43003af97..4ca8ae4471 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -47,13 +47,13 @@ SNAKokkos<DeviceType>::SNAKokkos(double rfac0_in,
 
   build_indexlist();
 
-  int jdim = twojmax + 1;
+  int jdimpq = twojmax + 2;
+  rootpqarray = t_sna_2d("SNAKokkos::rootpqarray",jdimpq,jdimpq);
 
-  cgarray = t_sna_5d("SNAKokkos::cgarray",jdim,jdim,jdim,jdim,jdim);
-  rootpqarray = t_sna_2d("SNAKokkos::rootpqarray",jdim+1,jdim+1);
+  cglist = t_sna_1d("SNAKokkos::cglist",idxcg_max);
 
   if (bzero_flag) {
-    bzero = Kokkos::View<double*, Kokkos::LayoutRight, DeviceType>("sna:bzero",jdim);
+    bzero = Kokkos::View<double*, Kokkos::LayoutRight, DeviceType>("sna:bzero",twojmax+1);
     auto h_bzero = Kokkos::create_mirror_view(bzero);
 
     double www = wself*wself*wself;
@@ -77,11 +77,17 @@ SNAKokkos<DeviceType>::SNAKokkos(const SNAKokkos<DeviceType>& sna, const typenam
 
   ncoeff = sna.ncoeff;
   nmax = sna.nmax;
-  idxj = sna.idxj;
-  idxj_max = sna.idxj_max;
-  idxj_full = sna.idxj_full;
-  idxj_full_max = sna.idxj_full_max;
-  cgarray = sna.cgarray;
+  idxz = sna.idxz;
+  idxb = sna.idxb;
+  idxcg_max = sna.idxcg_max;
+  idxu_max = sna.idxu_max;
+  idxz_max = sna.idxz_max;
+  idxb_max = sna.idxb_max;
+  idxcg_block = sna.idxcg_block;
+  idxu_block = sna.idxu_block;
+  idxz_block = sna.idxz_block;
+  idxb_block = sna.idxb_block;
+  cglist = sna.cglist;
   rootpqarray = sna.rootpqarray;
   bzero = sna.bzero;
   create_team_scratch_arrays(team);
@@ -100,47 +106,133 @@ template<class DeviceType>
 inline
 void SNAKokkos<DeviceType>::build_indexlist()
 {
-  int idxj_count = 0;
-  int idxj_full_count = 0;
+  // index list for cglist
+
+  int jdim = twojmax + 1;
+  idxcg_block = Kokkos::View<int***, DeviceType>("SNAKokkos::idxcg_block",jdim,jdim,jdim);
+  auto h_idxcg_block = Kokkos::create_mirror_view(idxcg_block);
+
+  int idxcg_count = 0;
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
+        h_idxcg_block(j1,j2,j) = idxcg_count; 
+        for (int m1 = 0; m1 <= j1; m1++)
+          for (int m2 = 0; m2 <= j2; m2++)
+            idxcg_count++;
+      }
+  idxcg_max = idxcg_count;
+  Kokkos::deep_copy(idxcg_block,h_idxcg_block);
+
+  // index list for uarray
+  // need to include both halves
+
+  idxu_block = Kokkos::View<int*, DeviceType>("SNAKokkos::idxu_block",jdim);
+  auto h_idxu_block = Kokkos::create_mirror_view(idxu_block);
+
+  int idxu_count = 0;
+  
+  for(int j = 0; j <= twojmax; j++) {
+    h_idxu_block[j] = idxu_count; 
+    for(int mb = 0; mb <= j; mb++)
+      for(int ma = 0; ma <= j; ma++)
+        idxu_count++;
+  }
+  idxu_max = idxu_count;
+  Kokkos::deep_copy(idxu_block,h_idxu_block);
+
+  // index list for beta and B
+
+  int idxb_count = 0;  
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2)
+        if (j >= j1) idxb_count++;
+  
+  idxb_max = idxb_count;
+  idxb = Kokkos::View<SNAKK_BINDICES*, DeviceType>("SNAKokkos::idxb",idxb_max);
+  auto h_idxb = Kokkos::create_mirror_view(idxb);
+  
+  idxb_count = 0;
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2)
+        if (j >= j1) {
+          h_idxb[idxb_count].j1 = j1;
+          h_idxb[idxb_count].j2 = j2;
+          h_idxb[idxb_count].j = j;
+          idxb_count++;
+        }
+  Kokkos::deep_copy(idxb,h_idxb);
+
+  // reverse index list for beta and b
+
+  idxb_block = Kokkos::View<int***, DeviceType>("SNAKokkos::idxb_block",jdim,jdim,jdim);
+  auto h_idxb_block = Kokkos::create_mirror_view(idxb_block);
+
+  idxb_count = 0;
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
+        if (j >= j1) {
+          h_idxb_block(j1,j2,j) = idxb_count; 
+          idxb_count++;
+        }
+      }
+  Kokkos::deep_copy(idxb_block,h_idxb_block);
+
+  // index list for zlist
+
+  int idxz_count = 0;
 
   for(int j1 = 0; j1 <= twojmax; j1++)
     for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
-	if (j >= j1) idxj_count++;
-	idxj_full_count++;
-      }
-
-  // indexList can be changed here
-
-  idxj = Kokkos::View<SNAKK_LOOPINDICES*, DeviceType>("SNAKokkos::idxj",idxj_count);
-  idxj_full = Kokkos::View<SNAKK_LOOPINDICES*, DeviceType>("SNAKokkos::idxj_full",idxj_full_count);
-  auto h_idxj = Kokkos::create_mirror_view(idxj);
-  auto h_idxj_full = Kokkos::create_mirror_view(idxj_full);
-
-  idxj_max = idxj_count;
-  idxj_full_max = idxj_full_count;
-
-  idxj_count = 0;
-  idxj_full_count = 0;
+      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2)
+        for (int mb = 0; 2*mb <= j; mb++)
+          for (int ma = 0; ma <= j; ma++)
+            idxz_count++;
+  
+  idxz_max = idxz_count;
+  idxz = Kokkos::View<SNAKK_ZINDICES*, DeviceType>("SNAKokkos::idxz",idxz_max);
+  auto h_idxz = Kokkos::create_mirror_view(idxz);
 
+  idxz_block = Kokkos::View<int***, DeviceType>("SNAKokkos::idxz_block", jdim,jdim,jdim);
+  auto h_idxz_block = Kokkos::create_mirror_view(idxz_block);
+  
+  idxz_count = 0;
   for(int j1 = 0; j1 <= twojmax; j1++)
     for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
-	if (j >= j1) {
-	  h_idxj[idxj_count].j1 = j1;
-	  h_idxj[idxj_count].j2 = j2;
-	  h_idxj[idxj_count].j = j;
-	  idxj_count++;
-	}
-	h_idxj_full[idxj_full_count].j1 = j1;
-	h_idxj_full[idxj_full_count].j2 = j2;
-	h_idxj_full[idxj_full_count].j = j;
-	idxj_full_count++;
-      }
-  Kokkos::deep_copy(idxj,h_idxj);
-  Kokkos::deep_copy(idxj_full,h_idxj_full);
+      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
+        h_idxz_block(j1,j2,j) = idxz_count; 
 
+        // find right beta(ii,jjb) entry
+        // multiply and divide by j+1 factors
+        // account for multiplicity of 1, 2, or 3
+
+        for (int mb = 0; 2*mb <= j; mb++)
+          for (int ma = 0; ma <= j; ma++) {
+            h_idxz[idxz_count].j1 = j1;
+            h_idxz[idxz_count].j2 = j2;
+            h_idxz[idxz_count].j = j;
+            h_idxz[idxz_count].ma1min = MAX(0, (2 * ma - j - j2 + j1) / 2);
+            h_idxz[idxz_count].ma2max = (2 * ma - j - (2 * h_idxz[idxz_count].ma1min - j1) + j2) / 2;
+            h_idxz[idxz_count].na = MIN(j1, (2 * ma - j + j2 + j1) / 2) - h_idxz[idxz_count].ma1min + 1;
+            h_idxz[idxz_count].mb1min = MAX(0, (2 * mb - j - j2 + j1) / 2);
+            h_idxz[idxz_count].mb2max = (2 * mb - j - (2 * h_idxz[idxz_count].mb1min - j1) + j2) / 2;
+            h_idxz[idxz_count].nb = MIN(j1, (2 * mb - j + j2 + j1) / 2) - h_idxz[idxz_count].mb1min + 1;
+
+            // apply to z(j1,j2,j,ma,mb) to unique element of y(j)
+
+            const int jju = idxu_block[j] + (j+1)*mb + ma;
+            h_idxz[idxz_count].jju = jju;
+
+            idxz_count++;
+          }
+      }
+  Kokkos::deep_copy(idxz,h_idxz);
+  Kokkos::deep_copy(idxz_block,h_idxz_block);
 }
+
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
@@ -166,6 +258,7 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int jnum)
 {
+  //printf("jnum %i\n",jnum);
   double rsq, r, x, y, z, z0, theta0;
 
   // utot(j,ma,mb) = 0 for all j,ma,ma
@@ -211,93 +304,234 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType>::compute_zi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
 {
-  // for j1 = 0,...,twojmax
-  //   for j2 = 0,twojmax
-  //     for j = |j1-j2|,Min(twojmax,j1+j2),2
-  //        for ma = 0,...,j
-  //          for mb = 0,...,jmid
-  //            z(j1,j2,j,ma,mb) = 0
-  //            for ma1 = Max(0,ma+(j1-j2-j)/2),Min(j1,ma+(j1+j2-j)/2)
-  //              sumb1 = 0
-  //              ma2 = ma-ma1+(j1+j2-j)/2;
-  //              for mb1 = Max(0,mb+(j1-j2-j)/2),Min(j1,mb+(j1+j2-j)/2)
-  //                mb2 = mb-mb1+(j1+j2-j)/2;
-  //                sumb1 += cg(j1,mb1,j2,mb2,j) *
-  //                  u(j1,ma1,mb1) * u(j2,ma2,mb2)
-  //              z(j1,j2,j,ma,mb) += sumb1*cg(j1,ma1,j2,ma2,j)
+  Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max),
+      [&] (const int& jjz) {
+  //for(int jjz = 0; jjz < idxz_max; jjz++) {
+    const int j1 = idxz[jjz].j1;
+    const int j2 = idxz[jjz].j2;
+    const int j = idxz[jjz].j;
+    const int ma1min = idxz[jjz].ma1min;
+    const int ma2max = idxz[jjz].ma2max;
+    const int na = idxz[jjz].na;
+    const int mb1min = idxz[jjz].mb1min;
+    const int mb2max = idxz[jjz].mb2max;
+    const int nb = idxz[jjz].nb;
 
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &starttime);
-#endif
+    const double* cgblock = cglist.data() + idxcg_block(j1,j2,j);
 
-  // compute_dbidrj() requires full j1/j2/j chunk of z elements
-  // use zarray j1/j2 symmetry
+    zlist_r[jjz] = 0.0; 
+    zlist_i[jjz] = 0.0;
 
-  Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxj_full_max),
-      [&] (const int& idx) {
-    const int j1 = idxj_full(idx).j1;
-    const int j2 = idxj_full(idx).j2;
-    const int j =  idxj_full(idx).j;
+    int jju1 = idxu_block[j1] + (j1+1)*mb1min;
+    int jju2 = idxu_block[j2] + (j2+1)*mb2max;
+    int icgb = mb1min*(j2+1) + mb2max;
+    for(int ib = 0; ib < nb; ib++) {
 
-    const int bound = (j+2)/2;
-    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,(j+1)*bound),
-        [&] (const int mbma ) {
-        //for(int mb = 0; 2*mb <= j; mb++)
-          //for(int ma = 0; ma <= j; ma++) {
-      const int ma = mbma%(j+1);
-      const int mb = mbma/(j+1);
+      double suma1_r = 0.0;
+      double suma1_i = 0.0;
 
-            //zarray_r(j1,j2,j,ma,mb) = 0.0;
-            //zarray_i(j1,j2,j,ma,mb) = 0.0;
-      double z_r = 0.0;
-      double z_i = 0.0;
+      const double* u1_r = ulisttot_r.data() + jju1;
+      const double* u1_i = ulisttot_i.data() + jju1;
+      const double* u2_r = ulisttot_r.data() + jju2;
+      const double* u2_i = ulisttot_i.data() + jju2;
 
-            for(int ma1 = MAX(0, (2 * ma - j - j2 + j1) / 2);
-                ma1 <= MIN(j1, (2 * ma - j + j2 + j1) / 2); ma1++) {
-              double sumb1_r = 0.0;
-              double sumb1_i = 0.0;
+      int ma1 = ma1min;
+      int ma2 = ma2max;
+      int icga = ma1min*(j2+1) + ma2max;
+      for(int ia = 0; ia < na; ia++) {
+        suma1_r += cgblock[icga] * (u1_r[ma1] * u2_r[ma2] - u1_i[ma1] * u2_i[ma2]);
+        suma1_i += cgblock[icga] * (u1_r[ma1] * u2_i[ma2] + u1_i[ma1] * u2_r[ma2]);
+        ma1++;
+        ma2--;
+        icga += j2;
+      } // end loop over ia
 
-              const int ma2 = (2 * ma - j - (2 * ma1 - j1) + j2) / 2;
+      zlist_r[jjz] += cgblock[icgb] * suma1_r;
+      zlist_i[jjz] += cgblock[icgb] * suma1_i;
+      //printf("%i %i %i %g %g\n",j1,j2,j,cgblock[icgb],suma1_r);
+      jju1 += j1+1;
+      jju2 -= j2+1;
+      icgb += j2;
+    } // end loop over ib
 
-              for(int mb1  = MAX( 0, (2 * mb - j - j2 + j1) / 2);
-                mb1 <= MIN(j1, (2 * mb - j + j2 + j1) / 2); mb1++) {
-
-                const int mb2 = (2 * mb - j - (2 * mb1 - j1) + j2) / 2;
-    const double cga = cgarray(j1,j2,j,mb1,mb2);
-    const double uat1_r = uarraytot_r(j1,ma1,mb1);
-    const double uat1_i = uarraytot_i(j1,ma1,mb1);
-    const double uat2_r = uarraytot_r(j2,ma2,mb2);
-    const double uat2_i = uarraytot_i(j2,ma2,mb2);
-    sumb1_r += cga * (uat1_r * uat2_r - uat1_i * uat2_i);
-    sumb1_i += cga * (uat1_r * uat2_i + uat1_i * uat2_r);
-                /*sumb1_r += cgarray(j1,j2,j,mb1,mb2) *
-                  (uarraytot_r(j1,ma1,mb1) * uarraytot_r(j2,ma2,mb2) -
-                   uarraytot_i(j1,ma1,mb1) * uarraytot_i(j2,ma2,mb2));
-                sumb1_i += cgarray(j1,j2,j,mb1,mb2) *
-                  (uarraytot_r(j1,ma1,mb1) * uarraytot_i(j2,ma2,mb2) +
-                   uarraytot_i(j1,ma1,mb1) * uarraytot_r(j2,ma2,mb2));*/
-              } // end loop over mb1
-
-        const double cga = cgarray(j1,j2,j,ma1,ma2);
-              z_r += sumb1_r * cga;//rray(j1,j2,j,ma1,ma2);
-              z_i += sumb1_i * cga;//rray(j1,j2,j,ma1,ma2);
-            } // end loop over ma1
-      zarray_r(j1,j2,j,mb,ma) = z_r;
-            zarray_i(j1,j2,j,mb,ma) = z_i;
-          }); // end loop over ma, mb
-    //  }
-    //}
-  });
-      //} // end loop over j
-    //} // end loop over j1, j2
-
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &endtime);
-  timers[1] += (endtime.tv_sec - starttime.tv_sec + 1.0 *
-                (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
-#endif
+  }); // end loop over jjz
 }
 
+/* ----------------------------------------------------------------------
+   compute Yi from Ui without storing Zi, looping over zlist indices
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
+ const Kokkos::View<F_FLOAT**, DeviceType> &beta, const int ii)
+{
+  int j;
+  int jjz;
+  int jju;
+  double betaj;
+
+  {
+    double* const ptr = ylist_r.data();
+    Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist_r.span()),
+        [&] (const int& i) {
+      ptr[i] = 0.0;
+    });
+  }
+  {
+    double* const ptr = ylist_i.data();
+    Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist_i.span()),
+        [&] (const int& i) {
+      ptr[i] = 0.0;
+    });
+  }
+
+  Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max),
+      [&] (const int& jjz) {
+  //for(int jjz = 0; jjz < idxz_max; jjz++) {
+    const int j1 = idxz[jjz].j1;
+    const int j2 = idxz[jjz].j2;
+    const int j = idxz[jjz].j;
+    const int ma1min = idxz[jjz].ma1min;
+    const int ma2max = idxz[jjz].ma2max;
+    const int na = idxz[jjz].na;
+    const int mb1min = idxz[jjz].mb1min;
+    const int mb2max = idxz[jjz].mb2max;
+    const int nb = idxz[jjz].nb;
+
+    const double* cgblock = cglist.data() + idxcg_block(j1,j2,j);
+    int mb = (2 * (mb1min+mb2max) - j1 - j2 + j) / 2;
+    int ma = (2 * (ma1min+ma2max) - j1 - j2 + j) / 2;
+
+    double ztmp_r = 0.0;
+    double ztmp_i = 0.0;
+
+    int jju1 = idxu_block[j1] + (j1+1)*mb1min;
+    int jju2 = idxu_block[j2] + (j2+1)*mb2max;
+    int icgb = mb1min*(j2+1) + mb2max;
+    for(int ib = 0; ib < nb; ib++) {
+
+      double suma1_r = 0.0;
+      double suma1_i = 0.0;
+
+      const double* u1_r = ulisttot_r.data() + jju1;
+      const double* u1_i = ulisttot_i.data() + jju1;
+      const double* u2_r = ulisttot_r.data() + jju2;
+      const double* u2_i = ulisttot_i.data() + jju2;
+
+      int ma1 = ma1min;
+      int ma2 = ma2max;
+      int icga = ma1min*(j2+1) + ma2max;
+
+      for(int ia = 0; ia < na; ia++) {
+        suma1_r += cgblock[icga] * (u1_r[ma1] * u2_r[ma2] - u1_i[ma1] * u2_i[ma2]);
+        suma1_i += cgblock[icga] * (u1_r[ma1] * u2_i[ma2] + u1_i[ma1] * u2_r[ma2]);        ma1++;
+        ma2--;
+        icga += j2;
+      } // end loop over ia
+
+      ztmp_r += cgblock[icgb] * suma1_r;
+      ztmp_i += cgblock[icgb] * suma1_i;
+      jju1 += j1+1;
+      jju2 -= j2+1;
+      icgb += j2;
+    } // end loop over ib
+
+    // apply to z(j1,j2,j,ma,mb) to unique element of y(j)
+    // find right y_list[jju] and beta(ii,jjb) entries
+    // multiply and divide by j+1 factors
+    // account for multiplicity of 1, 2, or 3
+
+    const int jju = idxz[jjz].jju;
+
+  // pick out right beta value
+
+    if (j >= j1) {
+      const int jjb = idxb_block(j1,j2,j);
+      if (j1 == j) {
+        if (j2 == j) betaj = 3*beta(ii,jjb);
+        else betaj = 2*beta(ii,jjb);
+      } else betaj = beta(ii,jjb); 
+    } else if (j >= j2) {
+      const int jjb = idxb_block(j,j2,j1);
+      if (j2 == j) betaj = 2*beta(ii,jjb)*(j1+1)/(j+1.0);
+      else betaj = beta(ii,jjb)*(j1+1)/(j+1.0);
+    } else {
+      const int jjb = idxb_block(j2,j,j1);
+      betaj = beta(ii,jjb)*(j1+1)/(j+1.0);
+    }
+
+    ylist_r[jju] += betaj*ztmp_r;
+    ylist_i[jju] += betaj*ztmp_i;
+    //printf("yi %i %g %g\n",jju,ylist_r[jju],ylist_i[jju]);
+
+  }); // end loop over jjz
+}
+
+/* ----------------------------------------------------------------------
+   compute dEidRj
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos<DeviceType>::compute_deidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double* dedr)
+{
+
+  for(int k = 0; k < 3; k++)
+    dedr[k] = 0.0;
+
+  // TODO: which loop is faster to parallelize?
+  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,twojmax+1),
+      [&] (const int& j) {
+  //for(int j = 0; j <= twojmax; j++) {
+    int jju = idxu_block[j];
+
+    for(int mb = 0; 2*mb < j; mb++)
+      for(int ma = 0; ma <= j; ma++) {
+
+        double jjjmambyarray_r = ylist_r[jju];
+        double jjjmambyarray_i = ylist_i[jju];
+
+        for(int k = 0; k < 3; k++)
+          dedr[k] +=
+            dulist_r(jju,k) * jjjmambyarray_r +
+            dulist_i(jju,k) * jjjmambyarray_i;
+        jju++;
+      } //end loop over ma mb
+
+    // For j even, handle middle column
+
+    if (j%2 == 0) {
+
+      int mb = j/2;
+      for(int ma = 0; ma < mb; ma++) {
+        double jjjmambyarray_r = ylist_r[jju];
+        double jjjmambyarray_i = ylist_i[jju];
+
+        for(int k = 0; k < 3; k++)
+          dedr[k] +=
+            dulist_r(jju,k) * jjjmambyarray_r +
+            dulist_i(jju,k) * jjjmambyarray_i;
+        jju++;
+      }
+
+      int ma = mb;
+      double jjjmambyarray_r = ylist_r[jju];
+      double jjjmambyarray_i = ylist_i[jju];
+
+      for(int k = 0; k < 3; k++)
+        dedr[k] += 
+          (dulist_r(jju,k) * jjjmambyarray_r +
+           dulist_i(jju,k) * jjjmambyarray_i)*0.5;
+    } // end if jeven
+
+  }); // end loop over j
+
+  for(int k = 0; k < 3; k++)
+    dedr[k] *= 2.0;
+
+  //printf("dedr %g %g %g\n",dedr[0],dedr[1],dedr[2]);
+}
 
 /* ----------------------------------------------------------------------
    compute Bi by summing conj(Ui)*Zi
@@ -316,31 +550,33 @@ void SNAKokkos<DeviceType>::compute_bi(const typename Kokkos::TeamPolicy<DeviceT
   //            b(j1,j2,j) +=
   //              2*Conj(u(j,ma,mb))*z(j1,j2,j,ma,mb)
 
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &starttime);
-#endif
-
-  Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxj_full_max),
-      [&] (const int& idx) {
-    const int j1 = idxj_full(idx).j1;
-    const int j2 = idxj_full(idx).j2;
-    const int j =  idxj_full(idx).j;
+  Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxb_max),
+      [&] (const int& jjb) {
+  //for(int jjb = 0; jjb < idxb_max; jjb++) {
+    const int j1 = idxb[jjb].j1;
+    const int j2 = idxb[jjb].j2;
+    const int j = idxb[jjb].j;
 
+    int jjz = idxz_block(j1,j2,j);
+    int jju = idxu_block[j];
+    double sumzu = 0.0;
+    double sumzu_temp = 0.0;
     const int bound = (j+2)/2;
-    double b_j1_j2_j = 0.0;
-    double b_j1_j2_j_temp = 0.0;
     Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,(j+1)*bound),
         [&] (const int mbma, double& sum) {
-        //for(int mb = 0; 2*mb <= j; mb++)
+        //for(int mb = 0; 2*mb < j; mb++)
           //for(int ma = 0; ma <= j; ma++) {
         const int ma = mbma%(j+1);
         const int mb = mbma/(j+1);
+        const int jju_index = jju+mb*(j+1)+ma;
+        const int jjz_index = jjz+mb*(j+1)+ma;
         if (2*mb == j) return;
         sum +=
-          uarraytot_r(j,ma,mb) * zarray_r(j1,j2,j,mb,ma) +
-          uarraytot_i(j,ma,mb) * zarray_i(j1,j2,j,mb,ma);
-      },b_j1_j2_j_temp); // end loop over ma, mb
-      b_j1_j2_j += b_j1_j2_j_temp;
+          ulisttot_r(jju_index) * zlist_r(jjz_index) +
+          ulisttot_i(jju_index) * zlist_i(jjz_index);
+      },sumzu_temp); // end loop over ma, mb
+      sumzu += sumzu_temp;
+      //printf("after 1 szu %g\n",sumzu);
 
     // For j even, special treatment for middle column
 
@@ -349,101 +585,36 @@ void SNAKokkos<DeviceType>::compute_bi(const typename Kokkos::TeamPolicy<DeviceT
       Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team, mb),
           [&] (const int ma, double& sum) {
       //for(int ma = 0; ma < mb; ma++) {
+        const int jju_index = jju+(mb-1)*(j+1)+(j+1)+ma;
+        const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma;
         sum +=
-          uarraytot_r(j,ma,mb) * zarray_r(j1,j2,j,mb,ma) +
-          uarraytot_i(j,ma,mb) * zarray_i(j1,j2,j,mb,ma);
-      },b_j1_j2_j_temp); // end loop over ma
-      b_j1_j2_j += b_j1_j2_j_temp;
+          ulisttot_r(jju_index) * zlist_r(jjz_index) +
+          ulisttot_i(jju_index) * zlist_i(jjz_index);
+      },sumzu_temp); // end loop over ma
+      sumzu += sumzu_temp;
 
       const int ma = mb;
-      b_j1_j2_j +=
-        (uarraytot_r(j,ma,mb) * zarray_r(j1,j2,j,mb,ma) +
-         uarraytot_i(j,ma,mb) * zarray_i(j1,j2,j,mb,ma))*0.5;
-    }
+      const int jju_index = jju+(mb-1)*(j+1)+(j+1)+ma;
+      const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma;
+      sumzu += 0.5*
+        (ulisttot_r(jju_index) * zlist_r(jjz_index) +
+         ulisttot_i(jju_index) * zlist_i(jjz_index));
+    } // end if jeven
 
     Kokkos::single(Kokkos::PerThread(team), [&] () {
-      b_j1_j2_j *= 2.0;
-      if (bzero_flag)
-        b_j1_j2_j -= bzero[j];
+      sumzu *= 2.0;
 
-      barray(j1,j2,j) = b_j1_j2_j;
+      // apply bzero shift
+
+      if (bzero_flag)
+        sumzu -= bzero[j];
+
+      blist(jjb) = sumzu;
+      //printf("blist %i %g\n",jjb,blist[jjb]);
     });
   });
       //} // end loop over j
     //} // end loop over j1, j2
-
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &endtime);
-  timers[2] += (endtime.tv_sec - starttime.tv_sec + 1.0 *
-                (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
-#endif
-
-}
-
-/* ----------------------------------------------------------------------
-   copy Bi derivatives into a vector
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::copy_bi2bvec(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
-{
- /* int ncount, j1, j2, j;
-
-  ncount = 0;
-
-  for(j1 = 0; j1 <= twojmax; j1++) {
-      for(j2 = 0; j2 <= j1; j2++)
-        for(j = abs(j1 - j2);
-            j <= MIN(twojmax, j1 + j2); j += 2)
-            if (j >= j1) {*/
-  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,idxj_max),
-          [&] (const int& JJ) {
-  //for(int JJ = 0; JJ < idxj_max; JJ++) {
-    const int j1 = idxj[JJ].j1;
-    const int j2 = idxj[JJ].j2;
-    const int j =  idxj[JJ].j;
-    bvec(JJ) = barray(j1,j2,j);
-    //ncount++;
-  });
-}
-
-/* ----------------------------------------------------------------------
-   calculate derivative of Ui w.r.t. atom j
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::compute_duidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
-                         double* rij, double wj, double rcut)
-{
-  double rsq, r, x, y, z, z0, theta0, cs, sn;
-  double dz0dr;
-
-  x = rij[0];
-  y = rij[1];
-  z = rij[2];
-  rsq = x * x + y * y + z * z;
-  r = sqrt(rsq);
-  double rscale0 = rfac0 * MY_PI / (rcut - rmin0);
-  theta0 = (r - rmin0) * rscale0;
-  cs = cos(theta0);
-  sn = sin(theta0);
-  z0 = r * cs / sn;
-  dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
-
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &starttime);
-#endif
-
-  compute_duarray(team, x, y, z, z0, r, dz0dr, wj, rcut);
-
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &endtime);
-  timers[3] += (endtime.tv_sec - starttime.tv_sec + 1.0 *
-                (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
-#endif
-
 }
 
 /* ----------------------------------------------------------------------
@@ -478,21 +649,18 @@ void SNAKokkos<DeviceType>::compute_dbidrj(const typename Kokkos::TeamPolicy<Dev
   //              Conj(dudr(j2,ma2,mb2))*z(j1,j,j2,ma2,mb2)
   //        dbdr(j1,j2,j) += 2*zdb*(j+1)/(j2+1)
 
-  double* dudr_r, *dudr_i;
-  double jjjmambzarray_r;
-  double jjjmambzarray_i;
 
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &starttime);
-#endif
-  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,idxj_max),
-          [&] (const int& JJ) {
-  //for(int JJ = 0; JJ < idxj_max; JJ++) {
-    const int j1 = idxj[JJ].j1;
-    const int j2 = idxj[JJ].j2;
-    const int j = idxj[JJ].j;
+  // TODO:   double* dudr_r, *dudr_i;
 
-//    dbdr = &dbarray(j1,j2,j,0);
+
+  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,idxb_max),
+          [&] (const int& jjb) {
+  //for(int jjb = 0; jjb < idxb_max; jjb++) {
+    const int j1 = idxb[jjb].j1;
+    const int j2 = idxb[jjb].j2;
+    const int j = idxb[jjb].j;
+
+//    dbdr = dblist(jjb);
 //    dbdr[0] = 0.0;
 //    dbdr[1] = 0.0;
 //    dbdr[2] = 0.0;
@@ -500,34 +668,16 @@ void SNAKokkos<DeviceType>::compute_dbidrj(const typename Kokkos::TeamPolicy<Dev
     t_scalar3<double> dbdr,sumzdu_r;
     // Sum terms Conj(dudr(j,ma,mb))*z(j1,j2,j,ma,mb)
 
-    // use zarray j1/j2 symmetry (optional)
-
-    int j_,j1_,j2_;
-    if (j1 >= j2) {
-      //jjjzarray_r = &zarray_r(j1,j2,j);
-      //jjjzarray_i = &zarray_i(j1,j2,j);
-      j1_ = j1;
-      j2_ = j2;
-      j_ = j;
-    } else {
-      j1_ = j2;
-      j2_ = j1;
-      j_ = j;
-      //jjjzarray_r = &zarray_r(j2,j1,j);
-      //jjjzarray_i = &zarray_i(j2,j1,j);
-    }
+    int jjz = idxz_block(j1,j2,j);
+    int jju = idxu_block[j];
 
     for(int mb = 0; 2*mb < j; mb++)
       for(int ma = 0; ma <= j; ma++) {
-
-        dudr_r = &duarray_r(j,mb,ma,0);
-        dudr_i = &duarray_i(j,mb,ma,0);
-        jjjmambzarray_r = zarray_r(j1_,j2_,j_,mb,ma);
-        jjjmambzarray_i = zarray_i(j1_,j2_,j_,mb,ma);
-        sumzdu_r.x += (dudr_r[0] * jjjmambzarray_r + dudr_i[0] * jjjmambzarray_i);
-        sumzdu_r.y += (dudr_r[1] * jjjmambzarray_r + dudr_i[1] * jjjmambzarray_i);
-        sumzdu_r.z += (dudr_r[2] * jjjmambzarray_r + dudr_i[2] * jjjmambzarray_i);
-
+        const int jju_index = jju+mb*(j+1)+ma;
+        const int jjz_index = jjz+mb*(j+1)+ma;
+        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]);
+        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]);
+        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]);
       } //end loop over ma mb
 
     // For j even, handle middle column
@@ -535,14 +685,19 @@ void SNAKokkos<DeviceType>::compute_dbidrj(const typename Kokkos::TeamPolicy<Dev
     if (j%2 == 0) {
       int mb = j/2;
       for(int ma = 0; ma <= mb; ma++) {
-        dudr_r = &duarray_r(j,mb,ma,0);
-        dudr_i = &duarray_i(j,mb,ma,0);
-        const double factor = ma==mb?0.5:1.0;
-        jjjmambzarray_r = zarray_r(j1_,j2_,j_,mb,ma) * factor;
-        jjjmambzarray_i = zarray_i(j1_,j2_,j_,mb,ma) * factor;
-        sumzdu_r.x += (dudr_r[0] * jjjmambzarray_r + dudr_i[0] * jjjmambzarray_i);
-        sumzdu_r.y += (dudr_r[1] * jjjmambzarray_r + dudr_i[1] * jjjmambzarray_i);
-        sumzdu_r.z += (dudr_r[2] * jjjmambzarray_r + dudr_i[2] * jjjmambzarray_i);
+        const int jju_index = jju+(mb-1)*(j+1)+(j+1)+ma;
+        const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma;
+        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]);
+        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]);
+        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]);
+      }
+      int ma = mb;
+      const int jju_index = jju+(mb-1)*(j+1)+(j+1)+ma;
+      const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma;
+      for(int k = 0; k < 3; k++) {
+        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz] + dulist_i(jju_index,0) * zlist_i[jjz_index])*0.5;
+        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz] + dulist_i(jju_index,1) * zlist_i[jjz_index])*0.5;
+        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz] + dulist_i(jju_index,2) * zlist_i[jjz_index])*0.5;
       }
     } // end if jeven
 
@@ -552,50 +707,38 @@ void SNAKokkos<DeviceType>::compute_dbidrj(const typename Kokkos::TeamPolicy<Dev
 
     double j1fac = (j+1)/(j1+1.0);
 
+    jjz = idxz_block(j,j2,j1);
+    jju = idxu_block[j1];
+
     sumzdu_r.x = 0.0; sumzdu_r.y = 0.0; sumzdu_r.z = 0.0;
 
-    // use zarray j1/j2 symmetry (optional)
-
-    if (j >= j2) {
-      j1_ = j;
-      j2_ = j2;
-      j_ = j1;
-
-      //jjjzarray_r = zarray_r(j,j2,j1);
-      //jjjzarray_i = zarray_i(j,j2,j1);
-    } else {
-      j1_ = j2;
-      j2_ = j;
-      j_ = j1;
-      //jjjzarray_r = zarray_r(j2,j,j1);
-      //jjjzarray_i = zarray_i(j2,j,j1);
-    }
-
-    for(int mb1 = 0; 2*mb1 < j1; mb1++)
-      for(int ma1 = 0; ma1 <= j1; ma1++) {
-
-        dudr_r = &duarray_r(j1,mb1,ma1,0);
-        dudr_i = &duarray_i(j1,mb1,ma1,0);
-        jjjmambzarray_r = zarray_r(j1_,j2_,j_,mb1,ma1);
-        jjjmambzarray_i = zarray_i(j1_,j2_,j_,mb1,ma1);
-        sumzdu_r.x += (dudr_r[0] * jjjmambzarray_r + dudr_i[0] * jjjmambzarray_i);
-        sumzdu_r.y += (dudr_r[1] * jjjmambzarray_r + dudr_i[1] * jjjmambzarray_i);
-        sumzdu_r.z += (dudr_r[2] * jjjmambzarray_r + dudr_i[2] * jjjmambzarray_i);
+    for(int mb = 0; 2*mb < j1; mb++)
+      for(int ma = 0; ma <= j1; ma++) {
+        const int jju_index = jju+mb*(j1+1)+ma;
+        const int jjz_index = jjz+mb*(j1+1)+ma;
+        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]);
+        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]);
+        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]);
       } //end loop over ma1 mb1
 
     // For j1 even, handle middle column
 
     if (j1%2 == 0) {
-      const int mb1 = j1/2;
-      for(int ma1 = 0; ma1 <= mb1; ma1++) {
-        dudr_r = &duarray_r(j1,mb1,ma1,0);
-        dudr_i = &duarray_i(j1,mb1,ma1,0);
-        const double factor = ma1==mb1?0.5:1.0;
-        jjjmambzarray_r = zarray_r(j1_,j2_,j_,mb1,ma1) * factor;
-        jjjmambzarray_i = zarray_i(j1_,j2_,j_,mb1,ma1) * factor;
-        sumzdu_r.x += (dudr_r[0] * jjjmambzarray_r + dudr_i[0] * jjjmambzarray_i);
-        sumzdu_r.y += (dudr_r[1] * jjjmambzarray_r + dudr_i[1] * jjjmambzarray_i);
-        sumzdu_r.z += (dudr_r[2] * jjjmambzarray_r + dudr_i[2] * jjjmambzarray_i);
+      const int mb = j1/2;
+      for(int ma = 0; ma <= mb; ma++) {
+        const int jju_index = jju+(mb-1)*(j1+1)+(j1+1)+ma;
+        const int jjz_index = jjz+(mb-1)*(j1+1)+(j1+1)+ma;
+        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]);
+        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]);
+        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]);
+      }
+      int ma = mb;
+      const int jju_index = jju+(mb-1)*(j1+1)+(j1+1)+ma;
+      const int jjz_index = jjz+(mb-1)*(j1+1)+(j1+1)+ma;
+      for(int k = 0; k < 3; k++) {
+        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz] + dulist_i(jju_index,0) * zlist_i[jjz_index])*0.5;
+        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz] + dulist_i(jju_index,1) * zlist_i[jjz_index])*0.5;
+        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz] + dulist_i(jju_index,2) * zlist_i[jjz_index])*0.5;
       }
     } // end if j1even
 
@@ -605,94 +748,74 @@ void SNAKokkos<DeviceType>::compute_dbidrj(const typename Kokkos::TeamPolicy<Dev
 
     double j2fac = (j+1)/(j2+1.0);
 
+    jjz = idxz_block(j,j1,j2);
+    jju = idxu_block[j2];
+
     sumzdu_r.x = 0.0; sumzdu_r.y = 0.0; sumzdu_r.z = 0.0;
 
-    // use zarray j1/j2 symmetry (optional)
-
-    if (j1 >= j) {
-      j1_ = j1;
-      j2_ = j;
-      j_ = j2;
-      //jjjzarray_r = zarray_r(j1,j,j2);
-      //jjjzarray_i = zarray_i(j1,j,j2);
-    } else {
-      j1_ = j;
-      j2_ = j1;
-      j_ = j2;
-      //jjjzarray_r = zarray_r(j,j1,j2);
-      //jjjzarray_i = zarray_i(j,j1,j2);
-    }
-
-    for(int mb2 = 0; 2*mb2 < j2; mb2++)
-      for(int ma2 = 0; ma2 <= j2; ma2++) {
-
-        dudr_r = &duarray_r(j2,mb2,ma2,0);
-        dudr_i = &duarray_i(j2,mb2,ma2,0);
-        jjjmambzarray_r = zarray_r(j1_,j2_,j_,mb2,ma2);
-        jjjmambzarray_i = zarray_i(j1_,j2_,j_,mb2,ma2);
-        sumzdu_r.x += (dudr_r[0] * jjjmambzarray_r + dudr_i[0] * jjjmambzarray_i);
-        sumzdu_r.y += (dudr_r[1] * jjjmambzarray_r + dudr_i[1] * jjjmambzarray_i);
-        sumzdu_r.z += (dudr_r[2] * jjjmambzarray_r + dudr_i[2] * jjjmambzarray_i);
+    for(int mb = 0; 2*mb < j2; mb++)
+      for(int ma = 0; ma <= j2; ma++) {
+        const int jju_index = jju+mb*(j2+1)+ma;
+        const int jjz_index = jjz+mb*(j2+1)+ma;
+        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]);
+        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]);
+        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]);
       } //end loop over ma2 mb2
 
     // For j2 even, handle middle column
 
     if (j2%2 == 0) {
-      const int mb2 = j2/2;
-      for(int ma2 = 0; ma2 <= mb2; ma2++) {
-        dudr_r = &duarray_r(j2,mb2,ma2,0);
-        dudr_i = &duarray_i(j2,mb2,ma2,0);
-        const double factor = ma2==mb2?0.5:1.0;
-        jjjmambzarray_r = zarray_r(j1_,j2_,j_,mb2,ma2) * factor;
-        jjjmambzarray_i = zarray_i(j1_,j2_,j_,mb2,ma2) * factor;
-        sumzdu_r.x += (dudr_r[0] * jjjmambzarray_r + dudr_i[0] * jjjmambzarray_i);
-        sumzdu_r.y += (dudr_r[1] * jjjmambzarray_r + dudr_i[1] * jjjmambzarray_i);
-        sumzdu_r.z += (dudr_r[2] * jjjmambzarray_r + dudr_i[2] * jjjmambzarray_i);
+      const int mb = j2/2;
+      for(int ma = 0; ma <= mb; ma++) {
+        const int jju_index = jju+(mb-1)*(j2+1)+(j2+1)+ma;
+        const int jjz_index = jjz+(mb-1)*(j2+1)+(j2+1)+ma;
+        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]);
+        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]);
+        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]);
+      }
+      int ma = mb;
+      const int jju_index = jju+(mb-1)*(j2+1)+(j2+1)+ma;
+      const int jjz_index = jjz+(mb-1)*(j2+1)+(j2+1)+ma;
+      for(int k = 0; k < 3; k++) {
+        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz] + dulist_i(jju_index,0) * zlist_i[jjz_index])*0.5;
+        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz] + dulist_i(jju_index,1) * zlist_i[jjz_index])*0.5;
+        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz] + dulist_i(jju_index,2) * zlist_i[jjz_index])*0.5;
       }
     } // end if j2even
 
     dbdr += 2.0*sumzdu_r*j2fac;
-    dbarray(j1,j2,j,0) = dbdr.x;
-    dbarray(j1,j2,j,1) = dbdr.y;
-    dbarray(j1,j2,j,2) = dbdr.z;
+    dblist(jjb,0) = dbdr.x;
+    dblist(jjb,1) = dbdr.y;
+    dblist(jjb,2) = dbdr.z;
+
   }); //end loop over j1 j2 j
-
-#ifdef TIMING_INFO
-  clock_gettime(CLOCK_REALTIME, &endtime);
-  timers[4] += (endtime.tv_sec - starttime.tv_sec + 1.0 *
-                (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
-#endif
-
 }
 
 /* ----------------------------------------------------------------------
-   copy Bi derivatives into a vector
+   calculate derivative of Ui w.r.t. atom j
 ------------------------------------------------------------------------- */
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::copy_dbi2dbvec(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
+void SNAKokkos<DeviceType>::compute_duidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
+                         double* rij, double wj, double rcut)
 {
- /* int ncount, j1, j2, j;
+  double rsq, r, x, y, z, z0, theta0, cs, sn;
+  double dz0dr;
 
-  ncount = 0;
+  x = rij[0];
+  y = rij[1];
+  z = rij[2];
+  rsq = x * x + y * y + z * z;
+  r = sqrt(rsq);
+  double rscale0 = rfac0 * MY_PI / (rcut - rmin0);
+  theta0 = (r - rmin0) * rscale0;
+  cs = cos(theta0);
+  sn = sin(theta0);
+  z0 = r * cs / sn;
+  dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
 
-  for(j1 = 0; j1 <= twojmax; j1++) {
-      for(j2 = 0; j2 <= j1; j2++)
-        for(j = abs(j1 - j2);
-            j <= MIN(twojmax, j1 + j2); j += 2)
-          if (j >= j1) {*/
-  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,idxj_max),
-          [&] (const int& JJ) {
-  //for(int JJ = 0; JJ < idxj_max; JJ++) {
-    const int j1 = idxj[JJ].j1;
-    const int j2 = idxj[JJ].j2;
-    const int j = idxj[JJ].j;
-    dbvec(JJ,0) = dbarray(j1,j2,j,0);
-    dbvec(JJ,1) = dbarray(j1,j2,j,1);
-    dbvec(JJ,2) = dbarray(j1,j2,j,2);
-    //ncount++;
-  });
+  compute_duarray(team, x, y, z, z0, r, dz0dr, wj, rcut);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -702,15 +825,15 @@ KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType>::zero_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
 {
   {
-    double* const ptr = uarraytot_r.data();
-    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,uarraytot_r.span()),
+    double* const ptr = ulisttot_r.data();
+    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot_r.span()),
         [&] (const int& i) {
       ptr[i] = 0.0;
     });
   }
   {
-    double* const ptr = uarraytot_i.data();
-    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,uarraytot_r.span()),
+    double* const ptr = ulisttot_i.data();
+    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot_i.span()),
         [&] (const int& i) {
       ptr[i] = 0.0;
     });
@@ -723,12 +846,14 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType>::addself_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double wself_in)
 {
-  //for (int j = 0; j <= twojmax; j++)
   Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,twojmax+1),
     [&] (const int& j) {
+  //for (int j = 0; j <= twojmax; j++)
+    int jju = idxu_block[j];
     for (int ma = 0; ma <= j; ma++) {
-      uarraytot_r(j,ma,ma) = wself_in;
-      uarraytot_i(j,ma,ma) = 0.0;
+      ulisttot_r[jju] = wself_in;
+      ulisttot_i[jju] = 0.0;
+      jju += j+2;
     }
   });
 }
@@ -743,20 +868,11 @@ void SNAKokkos<DeviceType>::add_uarraytot(const typename Kokkos::TeamPolicy<Devi
 {
   const double sfac = compute_sfac(r, rcut) * wj;
 
-/*
-  for (int j = 0; j <= twojmax; j++)
-    for (int ma = 0; ma <= j; ma++)
-      for (int mb = 0; mb <= j; mb++) {
-        uarraytot_r_a(j,ma,mb) +=
-          sfac * uarray_r(j,ma,mb);
-        uarraytot_i_a(j,ma,mb) +=
-          sfac * uarray_i(j,ma,mb);
-      }*/
-  const double* const ptr_r = uarray_r.data();
-  const double* const ptr_i = uarray_i.data();
-  double* const ptrtot_r = uarraytot_r.data();
-  double* const ptrtot_i = uarraytot_i.data();
-  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,uarraytot_r.span()),
+  const double* const ptr_r = ulist_r.data();
+  const double* const ptr_i = ulist_i.data();
+  double* const ptrtot_r = ulisttot_r.data();
+  double* const ptrtot_i = ulisttot_i.data();
+  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot_r.span()),
       [&] (const int& i) {
     Kokkos::atomic_add(ptrtot_r+i, sfac * ptr_r[i]);
     Kokkos::atomic_add(ptrtot_i+i, sfac * ptr_i[i]);
@@ -787,69 +903,78 @@ void SNAKokkos<DeviceType>::compute_uarray(const typename Kokkos::TeamPolicy<Dev
 
   // VMK Section 4.8.2
 
-  uarray_r(0,0,0) = 1.0;
-  uarray_i(0,0,0) = 0.0;
+  ulist_r[0] = 1.0;
+  ulist_i[0] = 0.0;
 
   for (int j = 1; j <= twojmax; j++) {
+    int jju = idxu_block[j];
+    int jjup = idxu_block[j-1];
 
     // fill in left side of matrix layer from previous layer
 
     Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,(j+2)/2),
         [&] (const int& mb) {
-      //const int mb = 2*mb_2;
     //for (int mb = 0; 2*mb <= j; mb++) {
-      uarray_r(j,0,mb) = 0.0;
-      uarray_i(j,0,mb) = 0.0;
+      const int jju_index = jju+mb+mb*j;
+      ulist_r[jju_index] = 0.0;
+      ulist_i[jju_index] = 0.0;
 
       for (int ma = 0; ma < j; ma++) {
+        const int jju_index = jju+mb+mb*j+ma;
+        const int jjup_index = jjup+mb*j+ma;
         rootpq = rootpqarray(j - ma,j - mb);
-        uarray_r(j,ma,mb) +=
+        ulist_r[jju_index] +=
           rootpq *
-          (a_r * uarray_r(j - 1,ma,mb) +
-           a_i * uarray_i(j - 1,ma,mb));
-        uarray_i(j,ma,mb) +=
+          (a_r * ulist_r[jjup_index] +
+           a_i * ulist_i[jjup_index]);
+        ulist_i[jju_index] +=
           rootpq *
-          (a_r * uarray_i(j - 1,ma,mb) -
-           a_i * uarray_r(j - 1,ma,mb));
+          (a_r * ulist_i[jjup_index] -
+           a_i * ulist_r[jjup_index]);
 
         rootpq = rootpqarray(ma + 1,j - mb);
-        uarray_r(j,ma + 1,mb) =
+        ulist_r[jju_index+1] =
           -rootpq *
-          (b_r * uarray_r(j - 1,ma,mb) +
-           b_i * uarray_i(j - 1,ma,mb));
-        uarray_i(j,ma + 1,mb) =
+          (b_r * ulist_r[jjup_index] +
+           b_i * ulist_i[jjup_index]);
+        ulist_i[jju_index+1] =
           -rootpq *
-          (b_r * uarray_i(j - 1,ma,mb) -
-           b_i * uarray_r(j - 1,ma,mb));
+          (b_r * ulist_i[jjup_index] -
+           b_i * ulist_r[jjup_index]);
+      //printf("mb ma jjs %i %i %i %i\n",mb,ma,jju_index,jjup_index);
+        //printf("%i %i %i %i %g %g SNAP-COMPARE: UARRAY\n",ma,mb,jju_index,jjup_index,ulist_r[jju_index],ulist_i[jju_index]);
+      
       }
     });
 
     // copy left side to right side with inversion symmetry VMK 4.4(2)
     // u[ma-j,mb-j] = (-1)^(ma-mb)*Conj([u[ma,mb))
 
-    //int mbpar = -1;
+    jju = idxu_block[j];
+    jjup = jju+(j+1)*(j+1)-1;
     Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,(j+2)/2),
         [&] (const int& mb) {
 //    for (int mb = 0; 2*mb <= j; mb++) {
       int mbpar = (mb)%2==0?1:-1;
-      int mapar = -mbpar;
+      int mapar = mbpar;
       for (int ma = 0; ma <= j; ma++) {
-        mapar = -mapar;
+        const int jju_index = jju+mb*(j+1)+ma;
+        const int jjup_index = jjup-mb*(j+1)-ma;
         if (mapar == 1) {
-          uarray_r(j,j-ma,j-mb) = uarray_r(j,ma,mb);
-          uarray_i(j,j-ma,j-mb) = -uarray_i(j,ma,mb);
+          ulist_r[jjup_index] = ulist_r[jju_index];
+          ulist_i[jjup_index] = -ulist_i[jju_index];
         } else {
-          uarray_r(j,j-ma,j-mb) = -uarray_r(j,ma,mb);
-          uarray_i(j,j-ma,j-mb) = uarray_i(j,ma,mb);
+          ulist_r[jjup_index] = -ulist_r[jju_index];
+          ulist_i[jjup_index] = ulist_i[jju_index];
         }
-        //OK
-        //printf("%lf %lf %lf %lf %lf %lf %lf SNAP-COMPARE: UARRAY\n",x,y,z,z0,r,uarray_r(j,ma,mb),uarray_i(j,ma,mb));
+        //printf("%i %i %g %g SNAP-COMPARE: UARRAY\n",jju_index,jjup_index,ulist_r[jju_index],ulist_i[jju_index]);
+        ////printf("%lf %lf %lf %lf %lf %lf %lf SNAP-COMPARE: UARRAY\n",x,y,z,z0,r,uarray_r(j,ma,mb),uarray_i(j,ma,mb));
+        mapar = -mapar;
       }
     });
   }
 }
 
-
 /* ----------------------------------------------------------------------
    compute derivatives of Wigner U-functions for one neighbor
    see comments in compute_uarray()
@@ -904,97 +1029,107 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
   db_i[0] += -r0inv;
   db_r[1] += r0inv;
 
-  uarray_r(0,0,0) = 1.0;
-  duarray_r(0,0,0,0) = 0.0;
-  duarray_r(0,0,0,1) = 0.0;
-  duarray_r(0,0,0,2) = 0.0;
-  uarray_i(0,0,0) = 0.0;
-  duarray_i(0,0,0,0) = 0.0;
-  duarray_i(0,0,0,1) = 0.0;
-  duarray_i(0,0,0,2) = 0.0;
+  ulist_r[0] = 1.0;
+  dulist_r(0,0) = 0.0;
+  dulist_r(0,1) = 0.0;
+  dulist_r(0,2) = 0.0;
+  ulist_i[0] = 0.0;
+  dulist_i(0,0) = 0.0;
+  dulist_i(0,1) = 0.0;
+  dulist_i(0,2) = 0.0;
 
   for (int j = 1; j <= twojmax; j++) {
+    int jju = idxu_block[j];
+    int jjup = idxu_block[j-1];
     Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,(j+2)/2),
         [&] (const int& mb) {
-
     //for (int mb = 0; 2*mb <= j; mb++) {
-      uarray_r(j,0,mb) = 0.0;
-      duarray_r(j,mb,0,0) = 0.0;
-      duarray_r(j,mb,0,1) = 0.0;
-      duarray_r(j,mb,0,2) = 0.0;
-      uarray_i(j,0,mb) = 0.0;
-      duarray_i(j,mb,0,0) = 0.0;
-      duarray_i(j,mb,0,1) = 0.0;
-      duarray_i(j,mb,0,2) = 0.0;
+      const int jju_index = jju+mb+mb*j;
+      ulist_r[jju_index] = 0.0;
+      dulist_r(jju_index,0) = 0.0;
+      dulist_r(jju_index,1) = 0.0;
+      dulist_r(jju_index,2) = 0.0;
+      ulist_i[jju_index] = 0.0;
+      dulist_i(jju_index,0) = 0.0;
+      dulist_i(jju_index,1) = 0.0;
+      dulist_i(jju_index,2) = 0.0;
 
       for (int ma = 0; ma < j; ma++) {
+        const int jju_index = jju+mb+mb*j+ma;
+        const int jjup_index = jjup+mb*j+ma;
         rootpq = rootpqarray(j - ma,j - mb);
-        uarray_r(j,ma,mb) += rootpq *
-                               (a_r *  uarray_r(j - 1,ma,mb) +
-                                a_i *  uarray_i(j - 1,ma,mb));
-        uarray_i(j,ma,mb) += rootpq *
-                               (a_r *  uarray_i(j - 1,ma,mb) -
-                                a_i *  uarray_r(j - 1,ma,mb));
+        ulist_r[jju_index] += rootpq *
+                               (a_r *  ulist_r(jjup_index) +
+                                a_i *  ulist_i(jjup_index));
+        ulist_i[jju_index] += rootpq *
+                               (a_r *  ulist_i(jjup_index) -
+                                a_i *  ulist_r(jjup_index));
 
         for (int k = 0; k < 3; k++) {
-          duarray_r(j,mb,ma,k) +=
-            rootpq * (da_r[k] * uarray_r(j - 1,ma,mb) +
-                      da_i[k] * uarray_i(j - 1,ma,mb) +
-                      a_r * duarray_r(j - 1,mb,ma,k) +
-                      a_i * duarray_i(j - 1,mb,ma,k));
-          duarray_i(j,mb,ma,k) +=
-            rootpq * (da_r[k] * uarray_i(j - 1,ma,mb) -
-                      da_i[k] * uarray_r(j - 1,ma,mb) +
-                      a_r * duarray_i(j - 1,mb,ma,k) -
-                      a_i * duarray_r(j - 1,mb,ma,k));
+          dulist_r(jju_index,k) +=
+            rootpq * (da_r[k] * ulist_r[jjup_index] +
+                      da_i[k] * ulist_i[jjup_index] +
+                      a_r * dulist_r(jjup_index,k) +
+                      a_i * dulist_i(jjup_index,k));
+          dulist_i(jju_index,k) +=
+            rootpq * (da_r[k] * ulist_i[jjup_index] -
+                      da_i[k] * ulist_r[jjup_index] +
+                      a_r * dulist_i(jjup_index,k) -
+                      a_i * dulist_r(jjup_index,k));
         }
 
         rootpq = rootpqarray(ma + 1,j - mb);
-        uarray_r(j,ma + 1,mb) =
-          -rootpq * (b_r *  uarray_r(j - 1,ma,mb) +
-                     b_i *  uarray_i(j - 1,ma,mb));
-        uarray_i(j,ma + 1,mb) =
-          -rootpq * (b_r *  uarray_i(j - 1,ma,mb) -
-                     b_i *  uarray_r(j - 1,ma,mb));
+        ulist_r[jju_index+1] =
+          -rootpq * (b_r *  ulist_r[jjup_index] +
+                     b_i *  ulist_i[jjup_index]);
+        ulist_i[jju_index+1] =
+          -rootpq * (b_r *  ulist_i[jjup_index] -
+                     b_i *  ulist_r[jjup_index]);
 
         for (int k = 0; k < 3; k++) {
-          duarray_r(j,mb,ma + 1,k) =
-            -rootpq * (db_r[k] * uarray_r(j - 1,ma,mb) +
-                       db_i[k] * uarray_i(j - 1,ma,mb) +
-                       b_r * duarray_r(j - 1,mb,ma,k) +
-                       b_i * duarray_i(j - 1,mb,ma,k));
-          duarray_i(j,mb,ma + 1,k) =
-            -rootpq * (db_r[k] * uarray_i(j - 1,ma,mb) -
-                       db_i[k] * uarray_r(j - 1,ma,mb) +
-                       b_r * duarray_i(j - 1,mb,ma,k) -
-                       b_i * duarray_r(j - 1,mb,ma,k));
+          dulist_r(jju_index+1,k) =
+            -rootpq * (db_r[k] * ulist_r[jjup_index] +
+                       db_i[k] * ulist_i[jjup_index] +
+                       b_r * dulist_r(jjup_index,k) +
+                       b_i * dulist_i(jjup_index,k));
+          dulist_i(jju_index+1,k) =
+            -rootpq * (db_r[k] * ulist_i[jjup_index] -
+                       db_i[k] * ulist_r[jjup_index] +
+                       b_r * dulist_i(jjup_index,k) -
+                       b_i * dulist_r(jjup_index,k));
         }
       }
     });
 
-    //int mbpar = -1;
+    // copy left side to right side with inversion symmetry VMK 4.4(2)
+    // u[ma-j][mb-j] = (-1)^(ma-mb)*Conj([u[ma][mb])
+
+    jju = idxu_block[j];
+    jjup = jju+(j+1)*(j+1)-1;
     Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,(j+2)/2),
         [&] (const int& mb) {
 //    for (int mb = 0; 2*mb <= j; mb++) {
       int mbpar = (mb)%2==0?1:-1;
-      int mapar = -mbpar;
+      int mapar = mbpar;
       for (int ma = 0; ma <= j; ma++) {
-        mapar = -mapar;
+        const int jju_index = jju+mb*(j+1)+ma;
+        const int jjup_index = jjup-mb*(j+1)-ma;
         if (mapar == 1) {
-          uarray_r(j,j-ma,j-mb) = uarray_r(j,ma,mb);
-          uarray_i(j,j-ma,j-mb) = -uarray_i(j,ma,mb);
+          ulist_r[jjup_index] = ulist_r[jju_index];
+          ulist_i[jjup_index] = -ulist_i[jju_index];
           for (int k = 0; k < 3; k++) {
-            duarray_r(j,j-mb,j-ma,k) = duarray_r(j,mb,ma,k);
-            duarray_i(j,j-mb,j-ma,k) = -duarray_i(j,mb,ma,k);
+            dulist_r(jjup_index,k) = dulist_r(jju_index,k);
+            dulist_i(jjup_index,k) = -dulist_i(jju_index,k);
           }
         } else {
-          uarray_r(j,j-ma,j-mb) = -uarray_r(j,ma,mb);
-          uarray_i(j,j-ma,j-mb) = uarray_i(j,ma,mb);
+          ulist_r[jjup_index] = -ulist_r[jju_index];
+          ulist_i[jjup_index] = ulist_i[jju_index];
           for (int k = 0; k < 3; k++) {
-            duarray_r(j,j-mb,j-ma,k) = -duarray_r(j,mb,ma,k);
-            duarray_i(j,j-mb,j-ma,k) = duarray_i(j,mb,ma,k);
+            dulist_r(jjup_index,k) = -dulist_r(jju_index,k);
+            dulist_i(jjup_index,k) = dulist_i(jju_index,k);
           }
         }
+        mapar = -mapar;
       }
     });
   }
@@ -1005,22 +1140,27 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
   sfac *= wj;
   dsfac *= wj;
 
-  for (int j = 0; j <= twojmax; j++)
-    for (int mb = 0; mb <= j; mb++)
+  for (int j = 0; j <= twojmax; j++) { //TODO: parallelize one of these loops
+    int jju = idxu_block[j];
+    for (int mb = 0; 2*mb <= j; mb++)
       for (int ma = 0; ma <= j; ma++) {
-        duarray_r(j,mb,ma,0) = dsfac * uarray_r(j,ma,mb) * ux +
-                                  sfac * duarray_r(j,mb,ma,0);
-        duarray_i(j,mb,ma,0) = dsfac * uarray_i(j,ma,mb) * ux +
-                                  sfac * duarray_i(j,mb,ma,0);
-        duarray_r(j,mb,ma,1) = dsfac * uarray_r(j,ma,mb) * uy +
-                                  sfac * duarray_r(j,mb,ma,1);
-        duarray_i(j,mb,ma,1) = dsfac * uarray_i(j,ma,mb) * uy +
-                                  sfac * duarray_i(j,mb,ma,1);
-        duarray_r(j,mb,ma,2) = dsfac * uarray_r(j,ma,mb) * uz +
-                                  sfac * duarray_r(j,mb,ma,2);
-        duarray_i(j,mb,ma,2) = dsfac * uarray_i(j,ma,mb) * uz +
-                                  sfac * duarray_i(j,mb,ma,2);
+        dulist_r(jju,0) = dsfac * ulist_r[jju] * ux +
+                                  sfac * dulist_r(jju,0);
+        dulist_i(jju,0) = dsfac * ulist_i[jju] * ux +
+                                  sfac * dulist_i(jju,0);
+        dulist_r(jju,1) = dsfac * ulist_r[jju] * uy +
+                                  sfac * dulist_r(jju,1);
+        dulist_i(jju,1) = dsfac * ulist_i[jju] * uy +
+                                  sfac * dulist_i(jju,1);
+        //printf("%i %g %g %g %g %g\n",jju,dulist_r(jju,2),dsfac,ulist_r[jju],uz,sfac);
+        dulist_r(jju,2) = dsfac * ulist_r[jju] * uz +
+                                  sfac * dulist_r(jju,2);
+        dulist_i(jju,2) = dsfac * ulist_i[jju] * uz +
+                                  sfac * dulist_i(jju,2);
+
+        jju++;
       }
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1029,13 +1169,14 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType>::create_team_scratch_arrays(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
 {
-  int jdim = twojmax + 1;
-  uarraytot_r_a = uarraytot_r = t_sna_3d(team.team_scratch(1),jdim,jdim,jdim);
-  uarraytot_i_a = uarraytot_i = t_sna_3d(team.team_scratch(1),jdim,jdim,jdim);
-  zarray_r = t_sna_5d(team.team_scratch(1),jdim,jdim,jdim,jdim,jdim);
-  zarray_i = t_sna_5d(team.team_scratch(1),jdim,jdim,jdim,jdim,jdim);
-  bvec = Kokkos::View<double*, Kokkos::LayoutRight, DeviceType>(team.team_scratch(1),ncoeff);
-  barray = t_sna_3d(team.team_scratch(1),jdim,jdim,jdim);
+  ulisttot_r_a = ulisttot_r = t_sna_1d(team.team_scratch(1),idxu_max);
+  ulisttot_i_a = ulisttot_i = t_sna_1d(team.team_scratch(1),idxu_max);
+  ylist_r = t_sna_1d(team.team_scratch(1),idxu_max);
+  ylist_i = t_sna_1d(team.team_scratch(1),idxu_max);
+  zlist_r = t_sna_1d(team.team_scratch(1),idxz_max);
+  zlist_i = t_sna_1d(team.team_scratch(1),idxz_max);
+  blist = t_sna_1d(team.team_scratch(1),idxb_max);
+  dblist = t_sna_2d(team.team_scratch(1),idxb_max,3);
 
   rij = t_sna_2d(team.team_scratch(1),nmax,3);
   rcutij = t_sna_1d(team.team_scratch(1),nmax);
@@ -1043,19 +1184,16 @@ void SNAKokkos<DeviceType>::create_team_scratch_arrays(const typename Kokkos::Te
   inside = t_sna_1i(team.team_scratch(1),nmax);
 }
 
-
 template<class DeviceType>
 inline
 T_INT SNAKokkos<DeviceType>::size_team_scratch_arrays() {
   T_INT size = 0;
-  int jdim = twojmax + 1;
 
-  size += t_sna_3d::shmem_size(jdim,jdim,jdim); // uarraytot_r_a
-  size += t_sna_3d::shmem_size(jdim,jdim,jdim); // uarraytot_i_a
-  size += t_sna_5d::shmem_size(jdim,jdim,jdim,jdim,jdim); // zarray_r
-  size += t_sna_5d::shmem_size(jdim,jdim,jdim,jdim,jdim); // zarray_i
-  size += Kokkos::View<double*, Kokkos::LayoutRight, DeviceType>::shmem_size(ncoeff); // bvec
-  size += t_sna_3d::shmem_size(jdim,jdim,jdim); // barray
+  size += t_sna_1d::shmem_size(idxu_max)*2; // ulisttot
+  size += t_sna_1d::shmem_size(idxu_max)*2; // ylist
+  size += t_sna_1d::shmem_size(idxz_max)*2; // zlist
+  size += t_sna_1d::shmem_size(idxb_max); // blist
+  size += t_sna_2d::shmem_size(idxb_max,3); // dblist
 
   size += t_sna_2d::shmem_size(nmax,3); // rij
   size += t_sna_1d::shmem_size(nmax); // rcutij
@@ -1071,53 +1209,225 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType>::create_thread_scratch_arrays(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
 {
-  int jdim = twojmax + 1;
+  dblist = t_sna_2d(team.thread_scratch(1),idxb_max,3);
 
-  dbvec = Kokkos::View<double*[3], Kokkos::LayoutRight, DeviceType>(team.thread_scratch(1),ncoeff);
-  dbarray = t_sna_4d(team.thread_scratch(1),jdim,jdim,jdim);
-
-  uarray_r = t_sna_3d(team.thread_scratch(1),jdim,jdim,jdim);
-  uarray_i = t_sna_3d(team.thread_scratch(1),jdim,jdim,jdim);
-  duarray_r = t_sna_4d(team.thread_scratch(1),jdim,jdim,jdim);
-  duarray_i = t_sna_4d(team.thread_scratch(1),jdim,jdim,jdim);
+  ulist_r = t_sna_1d(team.thread_scratch(1),idxu_max);
+  ulist_i = t_sna_1d(team.thread_scratch(1),idxu_max);
+  dulist_r = t_sna_2d(team.thread_scratch(1),idxu_max,3);
+  dulist_i = t_sna_2d(team.thread_scratch(1),idxu_max,3);
 }
 
 template<class DeviceType>
 inline
 T_INT SNAKokkos<DeviceType>::size_thread_scratch_arrays() {
   T_INT size = 0;
-  int jdim = twojmax + 1;
 
-  size += Kokkos::View<double*[3], Kokkos::LayoutRight, DeviceType>::shmem_size(ncoeff); // dbvec
-  size += t_sna_4d::shmem_size(jdim,jdim,jdim); // dbarray
+  size += t_sna_2d::shmem_size(idxb_max,3); // dblist
 
-  size += t_sna_3d::shmem_size(jdim,jdim,jdim); // uarray_r
-  size += t_sna_3d::shmem_size(jdim,jdim,jdim); // uarray_i
-  size += t_sna_4d::shmem_size(jdim,jdim,jdim); // duarray_r
-  size += t_sna_4d::shmem_size(jdim,jdim,jdim); // duarray_i
+  size += t_sna_1d::shmem_size(idxu_max)*2; // ulist
+  size += t_sna_2d::shmem_size(idxu_max,3)*2; // dulist
   return size;
 }
 
 /* ----------------------------------------------------------------------
-   factorial n
+   factorial n, wrapper for precomputed table
 ------------------------------------------------------------------------- */
 
 template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
+inline
 double SNAKokkos<DeviceType>::factorial(int n)
 {
-  double result = 1.0;
-  for(int i=1; i<=n; i++)
-    result *= 1.0*i;
-  return result;
+  //if (n < 0 || n > nmaxfactorial) {
+  //  char str[128];
+  //  sprintf(str, "Invalid argument to factorial %d", n);
+  //  error->all(FLERR, str);
+  //}
+
+  return nfac_table[n];
 }
 
+/* ----------------------------------------------------------------------
+   factorial n table, size SNA::nmaxfactorial+1
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+const double SNAKokkos<DeviceType>::nfac_table[] = {
+  1,
+  1,
+  2,
+  6,
+  24,
+  120,
+  720,
+  5040,
+  40320,
+  362880,
+  3628800,
+  39916800,
+  479001600,
+  6227020800,
+  87178291200,
+  1307674368000,
+  20922789888000,
+  355687428096000,
+  6.402373705728e+15,
+  1.21645100408832e+17,
+  2.43290200817664e+18,
+  5.10909421717094e+19,
+  1.12400072777761e+21,
+  2.5852016738885e+22,
+  6.20448401733239e+23,
+  1.5511210043331e+25,
+  4.03291461126606e+26,
+  1.08888694504184e+28,
+  3.04888344611714e+29,
+  8.8417619937397e+30,
+  2.65252859812191e+32,
+  8.22283865417792e+33,
+  2.63130836933694e+35,
+  8.68331761881189e+36,
+  2.95232799039604e+38,
+  1.03331479663861e+40,
+  3.71993326789901e+41,
+  1.37637530912263e+43,
+  5.23022617466601e+44,
+  2.03978820811974e+46,
+  8.15915283247898e+47,
+  3.34525266131638e+49,
+  1.40500611775288e+51,
+  6.04152630633738e+52,
+  2.65827157478845e+54,
+  1.1962222086548e+56,
+  5.50262215981209e+57,
+  2.58623241511168e+59,
+  1.24139155925361e+61,
+  6.08281864034268e+62,
+  3.04140932017134e+64,
+  1.55111875328738e+66,
+  8.06581751709439e+67,
+  4.27488328406003e+69,
+  2.30843697339241e+71,
+  1.26964033536583e+73,
+  7.10998587804863e+74,
+  4.05269195048772e+76,
+  2.35056133128288e+78,
+  1.3868311854569e+80,
+  8.32098711274139e+81,
+  5.07580213877225e+83,
+  3.14699732603879e+85,
+  1.98260831540444e+87,
+  1.26886932185884e+89,
+  8.24765059208247e+90,
+  5.44344939077443e+92,
+  3.64711109181887e+94,
+  2.48003554243683e+96,
+  1.71122452428141e+98,
+  1.19785716699699e+100,
+  8.50478588567862e+101,
+  6.12344583768861e+103,
+  4.47011546151268e+105,
+  3.30788544151939e+107,
+  2.48091408113954e+109,
+  1.88549470166605e+111,
+  1.45183092028286e+113,
+  1.13242811782063e+115,
+  8.94618213078297e+116,
+  7.15694570462638e+118,
+  5.79712602074737e+120,
+  4.75364333701284e+122,
+  3.94552396972066e+124,
+  3.31424013456535e+126,
+  2.81710411438055e+128,
+  2.42270953836727e+130,
+  2.10775729837953e+132,
+  1.85482642257398e+134,
+  1.65079551609085e+136,
+  1.48571596448176e+138,
+  1.3520015276784e+140,
+  1.24384140546413e+142,
+  1.15677250708164e+144,
+  1.08736615665674e+146,
+  1.03299784882391e+148,
+  9.91677934870949e+149,
+  9.61927596824821e+151,
+  9.42689044888324e+153,
+  9.33262154439441e+155,
+  9.33262154439441e+157,
+  9.42594775983835e+159,
+  9.61446671503512e+161,
+  9.90290071648618e+163,
+  1.02990167451456e+166,
+  1.08139675824029e+168,
+  1.14628056373471e+170,
+  1.22652020319614e+172,
+  1.32464181945183e+174,
+  1.44385958320249e+176,
+  1.58824554152274e+178,
+  1.76295255109024e+180,
+  1.97450685722107e+182,
+  2.23119274865981e+184,
+  2.54355973347219e+186,
+  2.92509369349301e+188,
+  3.3931086844519e+190,
+  3.96993716080872e+192,
+  4.68452584975429e+194,
+  5.5745857612076e+196,
+  6.68950291344912e+198,
+  8.09429852527344e+200,
+  9.8750442008336e+202,
+  1.21463043670253e+205,
+  1.50614174151114e+207,
+  1.88267717688893e+209,
+  2.37217324288005e+211,
+  3.01266001845766e+213,
+  3.8562048236258e+215,
+  4.97450422247729e+217,
+  6.46685548922047e+219,
+  8.47158069087882e+221,
+  1.118248651196e+224,
+  1.48727070609069e+226,
+  1.99294274616152e+228,
+  2.69047270731805e+230,
+  3.65904288195255e+232,
+  5.01288874827499e+234,
+  6.91778647261949e+236,
+  9.61572319694109e+238,
+  1.34620124757175e+241,
+  1.89814375907617e+243,
+  2.69536413788816e+245,
+  3.85437071718007e+247,
+  5.5502938327393e+249,
+  8.04792605747199e+251,
+  1.17499720439091e+254,
+  1.72724589045464e+256,
+  2.55632391787286e+258,
+  3.80892263763057e+260,
+  5.71338395644585e+262,
+  8.62720977423323e+264,
+  1.31133588568345e+267,
+  2.00634390509568e+269,
+  3.08976961384735e+271,
+  4.78914290146339e+273,
+  7.47106292628289e+275,
+  1.17295687942641e+278,
+  1.85327186949373e+280,
+  2.94670227249504e+282,
+  4.71472363599206e+284,
+  7.59070505394721e+286,
+  1.22969421873945e+289,
+  2.0044015765453e+291,
+  3.28721858553429e+293,
+  5.42391066613159e+295,
+  9.00369170577843e+297,
+  1.503616514865e+300, // nmaxfactorial = 167
+};
+
 /* ----------------------------------------------------------------------
    the function delta given by VMK Eq. 8.2(1)
 ------------------------------------------------------------------------- */
 
 template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
+inline
 double SNAKokkos<DeviceType>::deltacg(int j1, int j2, int j)
 {
   double sfaccg = factorial((j1 + j2 + j) / 2 + 1);
@@ -1135,33 +1445,39 @@ template<class DeviceType>
 inline
 void SNAKokkos<DeviceType>::init_clebsch_gordan()
 {
+  auto h_cglist = Kokkos::create_mirror_view(cglist);
+
   double sum,dcg,sfaccg;
   int m, aa2, bb2, cc2;
   int ifac;
-  auto h_cgarray = Kokkos::create_mirror_view(cgarray);
 
-  for (int j1 = 0; j1 <= twojmax; j1++)
-    for (int j2 = 0; j2 <= twojmax; j2++)
-      for (int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2)
-        for (int m1 = 0; m1 <= j1; m1 += 1) {
+  int idxcg_count = 0;
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
+        for (int m1 = 0; m1 <= j1; m1++) {
           aa2 = 2 * m1 - j1;
 
-          for (int m2 = 0; m2 <= j2; m2 += 1) {
+          for (int m2 = 0; m2 <= j2; m2++) {
 
             // -c <= cc <= c
 
             bb2 = 2 * m2 - j2;
             m = (aa2 + bb2 + j) / 2;
 
-            if(m < 0 || m > j) continue;
+            if(m < 0 || m > j) {
+              h_cglist[idxcg_count] = 0.0;
+              idxcg_count++;
+              continue;
+            }
 
             sum = 0.0;
 
             for (int z = MAX(0, MAX(-(j - j2 + aa2)
-                                   / 2, -(j - j1 - bb2) / 2));
-                z <= MIN((j1 + j2 - j) / 2,
-                         MIN((j1 - aa2) / 2, (j2 + bb2) / 2));
-                z++) {
+                                    / 2, -(j - j1 - bb2) / 2));
+                 z <= MIN((j1 + j2 - j) / 2,
+                          MIN((j1 - aa2) / 2, (j2 + bb2) / 2));
+                 z++) {
               ifac = z % 2 ? -1 : 1;
               sum += ifac /
                 (factorial(z) *
@@ -1175,18 +1491,19 @@ void SNAKokkos<DeviceType>::init_clebsch_gordan()
             cc2 = 2 * m - j;
             dcg = deltacg(j1, j2, j);
             sfaccg = sqrt(factorial((j1 + aa2) / 2) *
-                        factorial((j1 - aa2) / 2) *
-                        factorial((j2 + bb2) / 2) *
-                        factorial((j2 - bb2) / 2) *
-                        factorial((j  + cc2) / 2) *
-                        factorial((j  - cc2) / 2) *
-                        (j + 1));
-
-            h_cgarray(j1,j2,j,m1,m2) = sum * dcg * sfaccg;
-            //printf("SNAP-COMPARE: CG: %i %i %i %i %i %e\n",j1,j2,j,m1,m2,cgarray(j1,j2,j,m1,m2));
+                          factorial((j1 - aa2) / 2) *
+                          factorial((j2 + bb2) / 2) *
+                          factorial((j2 - bb2) / 2) *
+                          factorial((j  + cc2) / 2) *
+                          factorial((j  - cc2) / 2) *
+                          (j + 1));
+            
+            h_cglist[idxcg_count] = sum * dcg * sfaccg;
+            idxcg_count++;
           }
         }
-  Kokkos::deep_copy(cgarray,h_cgarray);
+      }
+  Kokkos::deep_copy(cglist,h_cglist);
 }
 
 /* ----------------------------------------------------------------------
@@ -1207,6 +1524,7 @@ void SNAKokkos<DeviceType>::init_rootpqarray()
 
 
 /* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 inline
 int SNAKokkos<DeviceType>::compute_ncoeff()
@@ -1217,9 +1535,10 @@ int SNAKokkos<DeviceType>::compute_ncoeff()
 
   for (int j1 = 0; j1 <= twojmax; j1++)
     for (int j2 = 0; j2 <= j1; j2++)
-      for (int j = abs(j1 - j2);
-	   j <= MIN(twojmax, j1 + j2); j += 2)
-	if (j >= j1) ncount++;
+      for (int j = j1 - j2;
+           j <= MIN(twojmax, j1 + j2); j += 2)
+        if (j >= j1) ncount++;
+
   return ncount;
 }
 
@@ -1266,15 +1585,39 @@ double SNAKokkos<DeviceType>::compute_dsfac(double r, double rcut)
 template<class DeviceType>
 double SNAKokkos<DeviceType>::memory_usage()
 {
+  int jdimpq = twojmax + 2;
   int jdim = twojmax + 1;
   double bytes;
-  bytes = jdim * jdim * jdim * jdim * jdim * sizeof(double);
-  bytes += 2 * jdim * jdim * jdim * sizeof(std::complex<double>);
-  bytes += 2 * jdim * jdim * jdim * sizeof(double);
-  bytes += jdim * jdim * jdim * 3 * sizeof(std::complex<double>);
-  bytes += jdim * jdim * jdim * 3 * sizeof(double);
-  bytes += ncoeff * sizeof(double);
-  bytes += jdim * jdim * jdim * jdim * jdim * sizeof(std::complex<double>);
+
+  bytes = 0;
+
+  bytes += jdimpq*jdimpq * sizeof(double);               // pqarray
+  bytes += idxcg_max * sizeof(double);                   // cglist
+
+  bytes += idxu_max * sizeof(double) * 2;                // ulist
+  bytes += idxu_max * sizeof(double) * 2;                // ulisttot
+  bytes += idxu_max * 3 * sizeof(double) * 2;            // dulist
+
+  bytes += idxz_max * sizeof(double) * 2;                // zlist
+  bytes += idxb_max * sizeof(double);                    // blist
+  bytes += idxb_max * 3 * sizeof(double);                // dblist
+  bytes += idxu_max * sizeof(double) * 2;                // ylist
+
+  bytes += jdim * jdim * jdim * sizeof(int);             // idxcg_block
+  bytes += jdim * sizeof(int);                           // idxu_block
+  bytes += jdim * jdim * jdim * sizeof(int);             // idxz_block
+  bytes += jdim * jdim * jdim * sizeof(int);             // idxb_block
+
+  bytes += idxz_max * sizeof(SNAKK_ZINDICES);              // idxz
+  bytes += idxb_max * sizeof(SNAKK_BINDICES);              // idxb
+
+  bytes += jdim * sizeof(double);                        // bzero
+
+  bytes += nmax * 3 * sizeof(double);                    // rij
+  bytes += nmax * sizeof(int);                           // inside
+  bytes += nmax * sizeof(double);                        // wj
+  bytes += nmax * sizeof(double);                        // rcutij
+
   return bytes;
 }
 

From 8c3d18520dd40ee990252aff3e9fb1e5f120b9a0 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Wed, 26 Jun 2019 10:45:31 -0600
Subject: [PATCH 335/760] add missing include needed on ppc64le

---
 lib/gpu/lal_device.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp
index 5534d32e5f..9410cc5250 100644
--- a/lib/gpu/lal_device.cpp
+++ b/lib/gpu/lal_device.cpp
@@ -17,6 +17,7 @@
 #include "lal_precision.h"
 #include <map>
 #include <cmath>
+#include <cstdlib>
 #ifdef _OPENMP
 #include <omp.h>
 #endif

From 2be0fd61802b824363308985f415b40e8fb0e38a Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 26 Jun 2019 16:22:37 -0600
Subject: [PATCH 336/760] Fix GPU issues

---
 src/KOKKOS/pair_snap_kokkos_impl.h |  9 ++--
 src/KOKKOS/sna_kokkos.h            |  4 +-
 src/KOKKOS/sna_kokkos_impl.h       | 78 ++++++++++--------------------
 3 files changed, 31 insertions(+), 60 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 687c9dc7cb..d56db05d19 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -309,7 +309,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPBeta,const typename Kokk
   const int ii = team.league_rank();
   const int i = d_ilist[ii];
   const int itype = type[i];
-  const int ielem = map[itype];
+  const int ielem = d_map[itype];
   Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
     d_coeffi(d_coeffelem,ielem,Kokkos::ALL);
 
@@ -603,11 +603,10 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG
     my_sna.compute_duidrj(team,&my_sna.rij(jj,0),
                            my_sna.wj[jj],my_sna.rcutij[jj]);
 
-    Kokkos::single(Kokkos::PerThread(team), [&] (){
+    F_FLOAT fij[3];
+    my_sna.compute_deidrj(team,fij);
 
-      F_FLOAT fij[3];
-      my_sna.compute_deidrj(team,fij);
-      
+    Kokkos::single(Kokkos::PerThread(team), [&] (){
       a_f(i,0) += fij[0];
       a_f(i,1) += fij[1];
       a_f(i,2) += fij[2];
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index ff2541dca3..37b825ba46 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -126,7 +126,7 @@ inline
 
   // Per InFlight Interaction
   t_sna_1d ulist_r, ulist_i;
-  t_sna_1d ylist_r, ylist_i;
+  t_sna_1d_atomic ylist_r, ylist_i;
 
   // derivatives of data
   t_sna_2d dulist_r, dulist_i;
@@ -177,7 +177,7 @@ inline
   void compute_uarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
                       double, double, double,
                       double, double); // compute_ui
-  KOKKOS_INLINE_FUNCTION
+  inline
   double deltacg(int, int, int);  // init_clebsch_gordan
 
 inline
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 4ca8ae4471..e3ce1626d9 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -223,7 +223,7 @@ void SNAKokkos<DeviceType>::build_indexlist()
 
             // apply to z(j1,j2,j,ma,mb) to unique element of y(j)
 
-            const int jju = idxu_block[j] + (j+1)*mb + ma;
+            const int jju = h_idxu_block[j] + (j+1)*mb + ma;
             h_idxz[idxz_count].jju = jju;
 
             idxz_count++;
@@ -258,7 +258,6 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int jnum)
 {
-  //printf("jnum %i\n",jnum);
   double rsq, r, x, y, z, z0, theta0;
 
   // utot(j,ma,mb) = 0 for all j,ma,ma
@@ -348,7 +347,7 @@ void SNAKokkos<DeviceType>::compute_zi(const typename Kokkos::TeamPolicy<DeviceT
 
       zlist_r[jjz] += cgblock[icgb] * suma1_r;
       zlist_i[jjz] += cgblock[icgb] * suma1_i;
-      //printf("%i %i %i %g %g\n",j1,j2,j,cgblock[icgb],suma1_r);
+
       jju1 += j1+1;
       jju2 -= j2+1;
       icgb += j2;
@@ -366,9 +365,6 @@ KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
  const Kokkos::View<F_FLOAT**, DeviceType> &beta, const int ii)
 {
-  int j;
-  int jjz;
-  int jju;
   double betaj;
 
   {
@@ -400,8 +396,8 @@ void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceT
     const int nb = idxz[jjz].nb;
 
     const double* cgblock = cglist.data() + idxcg_block(j1,j2,j);
-    int mb = (2 * (mb1min+mb2max) - j1 - j2 + j) / 2;
-    int ma = (2 * (ma1min+ma2max) - j1 - j2 + j) / 2;
+    //int mb = (2 * (mb1min+mb2max) - j1 - j2 + j) / 2;
+    //int ma = (2 * (ma1min+ma2max) - j1 - j2 + j) / 2;
 
     double ztmp_r = 0.0;
     double ztmp_i = 0.0;
@@ -461,9 +457,10 @@ void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceT
       betaj = beta(ii,jjb)*(j1+1)/(j+1.0);
     }
 
+  Kokkos::single(Kokkos::PerThread(team), [&] () {
     ylist_r[jju] += betaj*ztmp_r;
     ylist_i[jju] += betaj*ztmp_i;
-    //printf("yi %i %g %g\n",jju,ylist_r[jju],ylist_i[jju]);
+  });
 
   }); // end loop over jjz
 }
@@ -476,26 +473,19 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType>::compute_deidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double* dedr)
 {
-
-  for(int k = 0; k < 3; k++)
-    dedr[k] = 0.0;
+  t_scalar3<double> sum;
 
   // TODO: which loop is faster to parallelize?
-  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,twojmax+1),
-      [&] (const int& j) {
+  Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,twojmax+1),
+      [&] (const int& j, t_scalar3<double>& sum_tmp) {
   //for(int j = 0; j <= twojmax; j++) {
     int jju = idxu_block[j];
 
     for(int mb = 0; 2*mb < j; mb++)
       for(int ma = 0; ma <= j; ma++) {
-
-        double jjjmambyarray_r = ylist_r[jju];
-        double jjjmambyarray_i = ylist_i[jju];
-
-        for(int k = 0; k < 3; k++)
-          dedr[k] +=
-            dulist_r(jju,k) * jjjmambyarray_r +
-            dulist_i(jju,k) * jjjmambyarray_i;
+        sum_tmp.x += dulist_r(jju,0) * ylist_r[jju] + dulist_i(jju,0) * ylist_i[jju];
+        sum_tmp.y += dulist_r(jju,1) * ylist_r[jju] + dulist_i(jju,1) * ylist_i[jju];
+        sum_tmp.z += dulist_r(jju,2) * ylist_r[jju] + dulist_i(jju,2) * ylist_i[jju];
         jju++;
       } //end loop over ma mb
 
@@ -505,32 +495,26 @@ void SNAKokkos<DeviceType>::compute_deidrj(const typename Kokkos::TeamPolicy<Dev
 
       int mb = j/2;
       for(int ma = 0; ma < mb; ma++) {
-        double jjjmambyarray_r = ylist_r[jju];
-        double jjjmambyarray_i = ylist_i[jju];
-
-        for(int k = 0; k < 3; k++)
-          dedr[k] +=
-            dulist_r(jju,k) * jjjmambyarray_r +
-            dulist_i(jju,k) * jjjmambyarray_i;
+        sum_tmp.x += dulist_r(jju,0) * ylist_r[jju] + dulist_i(jju,0) * ylist_i[jju];
+        sum_tmp.y += dulist_r(jju,1) * ylist_r[jju] + dulist_i(jju,1) * ylist_i[jju];
+        sum_tmp.z += dulist_r(jju,2) * ylist_r[jju] + dulist_i(jju,2) * ylist_i[jju];
         jju++;
       }
 
-      int ma = mb;
-      double jjjmambyarray_r = ylist_r[jju];
-      double jjjmambyarray_i = ylist_i[jju];
-
-      for(int k = 0; k < 3; k++)
-        dedr[k] += 
-          (dulist_r(jju,k) * jjjmambyarray_r +
-           dulist_i(jju,k) * jjjmambyarray_i)*0.5;
+      //int ma = mb;
+      sum_tmp.x += (dulist_r(jju,0) * ylist_r[jju] + dulist_i(jju,0) * ylist_i[jju])*0.5;
+      sum_tmp.y += (dulist_r(jju,1) * ylist_r[jju] + dulist_i(jju,1) * ylist_i[jju])*0.5;
+      sum_tmp.z += (dulist_r(jju,2) * ylist_r[jju] + dulist_i(jju,2) * ylist_i[jju])*0.5;
     } // end if jeven
 
-  }); // end loop over j
+  },sum); // end loop over j
 
-  for(int k = 0; k < 3; k++)
-    dedr[k] *= 2.0;
+  Kokkos::single(Kokkos::PerThread(team), [&] () {
+    dedr[0] = sum.x*2.0;
+    dedr[1] = sum.y*2.0;
+    dedr[2] = sum.z*2.0;
+  });
 
-  //printf("dedr %g %g %g\n",dedr[0],dedr[1],dedr[2]);
 }
 
 /* ----------------------------------------------------------------------
@@ -576,7 +560,6 @@ void SNAKokkos<DeviceType>::compute_bi(const typename Kokkos::TeamPolicy<DeviceT
           ulisttot_i(jju_index) * zlist_i(jjz_index);
       },sumzu_temp); // end loop over ma, mb
       sumzu += sumzu_temp;
-      //printf("after 1 szu %g\n",sumzu);
 
     // For j even, special treatment for middle column
 
@@ -610,7 +593,6 @@ void SNAKokkos<DeviceType>::compute_bi(const typename Kokkos::TeamPolicy<DeviceT
         sumzu -= bzero[j];
 
       blist(jjb) = sumzu;
-      //printf("blist %i %g\n",jjb,blist[jjb]);
     });
   });
       //} // end loop over j
@@ -941,9 +923,6 @@ void SNAKokkos<DeviceType>::compute_uarray(const typename Kokkos::TeamPolicy<Dev
           -rootpq *
           (b_r * ulist_i[jjup_index] -
            b_i * ulist_r[jjup_index]);
-      //printf("mb ma jjs %i %i %i %i\n",mb,ma,jju_index,jjup_index);
-        //printf("%i %i %i %i %g %g SNAP-COMPARE: UARRAY\n",ma,mb,jju_index,jjup_index,ulist_r[jju_index],ulist_i[jju_index]);
-      
       }
     });
 
@@ -967,8 +946,6 @@ void SNAKokkos<DeviceType>::compute_uarray(const typename Kokkos::TeamPolicy<Dev
           ulist_r[jjup_index] = -ulist_r[jju_index];
           ulist_i[jjup_index] = ulist_i[jju_index];
         }
-        //printf("%i %i %g %g SNAP-COMPARE: UARRAY\n",jju_index,jjup_index,ulist_r[jju_index],ulist_i[jju_index]);
-        ////printf("%lf %lf %lf %lf %lf %lf %lf SNAP-COMPARE: UARRAY\n",x,y,z,z0,r,uarray_r(j,ma,mb),uarray_i(j,ma,mb));
         mapar = -mapar;
       }
     });
@@ -1152,7 +1129,6 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
                                   sfac * dulist_r(jju,1);
         dulist_i(jju,1) = dsfac * ulist_i[jju] * uy +
                                   sfac * dulist_i(jju,1);
-        //printf("%i %g %g %g %g %g\n",jju,dulist_r(jju,2),dsfac,ulist_r[jju],uz,sfac);
         dulist_r(jju,2) = dsfac * ulist_r[jju] * uz +
                                   sfac * dulist_r(jju,2);
         dulist_i(jju,2) = dsfac * ulist_i[jju] * uz +
@@ -1176,7 +1152,6 @@ void SNAKokkos<DeviceType>::create_team_scratch_arrays(const typename Kokkos::Te
   zlist_r = t_sna_1d(team.team_scratch(1),idxz_max);
   zlist_i = t_sna_1d(team.team_scratch(1),idxz_max);
   blist = t_sna_1d(team.team_scratch(1),idxb_max);
-  dblist = t_sna_2d(team.team_scratch(1),idxb_max,3);
 
   rij = t_sna_2d(team.team_scratch(1),nmax,3);
   rcutij = t_sna_1d(team.team_scratch(1),nmax);
@@ -1193,7 +1168,6 @@ T_INT SNAKokkos<DeviceType>::size_team_scratch_arrays() {
   size += t_sna_1d::shmem_size(idxu_max)*2; // ylist
   size += t_sna_1d::shmem_size(idxz_max)*2; // zlist
   size += t_sna_1d::shmem_size(idxb_max); // blist
-  size += t_sna_2d::shmem_size(idxb_max,3); // dblist
 
   size += t_sna_2d::shmem_size(nmax,3); // rij
   size += t_sna_1d::shmem_size(nmax); // rcutij
@@ -1210,7 +1184,6 @@ KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType>::create_thread_scratch_arrays(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
 {
   dblist = t_sna_2d(team.thread_scratch(1),idxb_max,3);
-
   ulist_r = t_sna_1d(team.thread_scratch(1),idxu_max);
   ulist_i = t_sna_1d(team.thread_scratch(1),idxu_max);
   dulist_r = t_sna_2d(team.thread_scratch(1),idxu_max,3);
@@ -1223,7 +1196,6 @@ T_INT SNAKokkos<DeviceType>::size_thread_scratch_arrays() {
   T_INT size = 0;
 
   size += t_sna_2d::shmem_size(idxb_max,3); // dblist
-
   size += t_sna_1d::shmem_size(idxu_max)*2; // ulist
   size += t_sna_2d::shmem_size(idxu_max,3)*2; // dulist
   return size;

From ff36bad09964fecad2b6569fef6992b164e9b56d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 00:33:48 -0400
Subject: [PATCH 337/760] cleanup includes in variable.h

---
 src/variable.h | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/variable.h b/src/variable.h
index 512195bd14..c5f501f266 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -14,9 +14,8 @@
 #ifndef LMP_VARIABLE_H
 #define LMP_VARIABLE_H
 
-#include <cstdlib>
+#include <cstdio>
 #include "pointers.h"
-#include "input.h"
 
 namespace LAMMPS_NS {
 

From f7507512b131e2c515db82751b1a793de66aa657 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 00:39:47 -0400
Subject: [PATCH 338/760] apply memory alignment settings from my_page.h to
 my_pool_chunk.h

---
 src/my_pool_chunk.h | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/src/my_pool_chunk.h b/src/my_pool_chunk.h
index 8bf88d35bb..a313e45f05 100644
--- a/src/my_pool_chunk.h
+++ b/src/my_pool_chunk.h
@@ -43,6 +43,10 @@ public variables:
 #ifndef LAMMPS_MY_POOL_CHUNK_H
 #define LAMMPS_MY_POOL_CHUNK_H
 
+#if defined(LMP_USER_INTEL) && !defined(LAMMPS_MEMALIGN) && !defined(_WIN32)
+#define LAMMPS_MEMALIGN 64
+#endif
+
 #include <cstdlib>
 
 namespace LAMMPS_NS {
@@ -190,9 +194,17 @@ class MyPoolChunk {
 
     for (int i = oldpage; i < npage; i++) {
       whichbin[i] = ibin;
+#if defined(LAMMPS_MEMALIGN)
+      void *ptr;
+      if (posix_memalign(&ptr, LAMMPS_MEMALIGN,
+                         chunkperpage*chunksize[ibin]*sizeof(T)))
+        errorflag = 2;
+      pages[i] = (T *) ptr;
+#else
       pages[i] = (T *) malloc(chunkperpage*chunksize[ibin]*sizeof(T));
       size += chunkperpage*chunksize[ibin];
       if (!pages[i]) errorflag = 2;
+#endif
     }
 
     // reset free list for unused chunks on new pages

From 17602b4c26fa94e02e204b3e8e85a48cecc65569 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 01:02:17 -0400
Subject: [PATCH 339/760] some more include file cleanup.

include cstdlib where functions like atoi() are used
remove unneeded include statements from headers
---
 src/PYTHON/python_impl.cpp   | 1 +
 src/USER-MEAMC/meam.h        | 1 -
 src/compute_reduce_chunk.cpp | 3 ++-
 src/fix_vector.cpp           | 1 +
 src/lammps.cpp               | 1 +
 src/variable.cpp             | 1 +
 6 files changed, 6 insertions(+), 2 deletions(-)

diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp
index aaa4f74c69..9c650330af 100644
--- a/src/PYTHON/python_impl.cpp
+++ b/src/PYTHON/python_impl.cpp
@@ -15,6 +15,7 @@
    Contributing author: Richard Berger and Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include <cstdlib>
 #include <Python.h>
 #include "lmppython.h"
 #include "force.h"
diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h
index 42fd722e01..bb40202243 100644
--- a/src/USER-MEAMC/meam.h
+++ b/src/USER-MEAMC/meam.h
@@ -3,7 +3,6 @@
 
 #include "memory.h"
 #include <cmath>
-#include <cstdlib>
 
 #define maxelt 5
 
diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp
index f31672ef74..5eda71b21b 100644
--- a/src/compute_reduce_chunk.cpp
+++ b/src/compute_reduce_chunk.cpp
@@ -12,7 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <string.h>
+#include <cstring>
+#include <cstdlib>
 #include "compute_reduce_chunk.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp
index 6387af7676..5657e59ab0 100644
--- a/src/fix_vector.cpp
+++ b/src/fix_vector.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <cstdlib>
 #include <cstring>
 #include "fix_vector.h"
 #include "update.h"
diff --git a/src/lammps.cpp b/src/lammps.cpp
index f8d04c9323..320d89ed52 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -13,6 +13,7 @@
 
 #include <mpi.h>
 #include <cstring>
+#include <cstdlib>
 #include <cctype>
 #include <map>
 #include <string>
diff --git a/src/variable.cpp b/src/variable.cpp
index ea7f3044d7..1416754073 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -26,6 +26,7 @@
 #include "region.h"
 #include "modify.h"
 #include "compute.h"
+#include "input.h"
 #include "fix.h"
 #include "fix_store.h"
 #include "force.h"

From 08ac695a062079390a47d7115e10428493c5cf75 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 01:03:08 -0400
Subject: [PATCH 340/760] move include statements from headers to
 implementation files where possible in USER-REAXC

---
 src/USER-OMP/reaxc_multi_body_omp.cpp |  1 +
 src/USER-REAXC/pair_reaxc.cpp         |  1 +
 src/USER-REAXC/reaxc_control.cpp      |  2 ++
 src/USER-REAXC/reaxc_ffield.cpp       |  2 ++
 src/USER-REAXC/reaxc_forces.cpp       |  1 +
 src/USER-REAXC/reaxc_init_md.cpp      |  1 +
 src/USER-REAXC/reaxc_io_tools.cpp     |  3 ++-
 src/USER-REAXC/reaxc_multi_body.cpp   |  1 +
 src/USER-REAXC/reaxc_reset_tools.cpp  |  1 +
 src/USER-REAXC/reaxc_tool_box.cpp     |  5 +++++
 src/USER-REAXC/reaxc_traj.cpp         |  1 +
 src/USER-REAXC/reaxc_types.h          | 10 +---------
 12 files changed, 19 insertions(+), 10 deletions(-)

diff --git a/src/USER-OMP/reaxc_multi_body_omp.cpp b/src/USER-OMP/reaxc_multi_body_omp.cpp
index 7552e7a733..d791f945a8 100644
--- a/src/USER-OMP/reaxc_multi_body_omp.cpp
+++ b/src/USER-OMP/reaxc_multi_body_omp.cpp
@@ -26,6 +26,7 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include <cstring>
 #include "pair_reaxc_omp.h"
 #include "thr_data.h"
 
diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp
index 8f8dcfb8fc..224f3e2568 100644
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@@ -20,6 +20,7 @@
    Hybrid and hybrid/overlay compatibility added by Ray Shan (Sandia)
 ------------------------------------------------------------------------- */
 
+#include <cstring>
 #include "pair_reaxc.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/USER-REAXC/reaxc_control.cpp b/src/USER-REAXC/reaxc_control.cpp
index 535226fff8..060c1a0342 100644
--- a/src/USER-REAXC/reaxc_control.cpp
+++ b/src/USER-REAXC/reaxc_control.cpp
@@ -24,6 +24,8 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include <cstdlib>
+#include <cstring>
 #include "pair_reaxc.h"
 #include "reaxc_control.h"
 #include "reaxc_tool_box.h"
diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/USER-REAXC/reaxc_ffield.cpp
index 9534637645..2160d180cf 100644
--- a/src/USER-REAXC/reaxc_ffield.cpp
+++ b/src/USER-REAXC/reaxc_ffield.cpp
@@ -24,6 +24,8 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include <cstdlib>
+#include <cstring>
 #include "pair_reaxc.h"
 #include "error.h"
 #include "reaxc_ffield.h"
diff --git a/src/USER-REAXC/reaxc_forces.cpp b/src/USER-REAXC/reaxc_forces.cpp
index 186cde681a..79094ece43 100644
--- a/src/USER-REAXC/reaxc_forces.cpp
+++ b/src/USER-REAXC/reaxc_forces.cpp
@@ -24,6 +24,7 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include <cstring>
 #include "pair_reaxc.h"
 #include "reaxc_forces.h"
 #include "reaxc_bond_orders.h"
diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp
index df5de49034..a0e15e98f5 100644
--- a/src/USER-REAXC/reaxc_init_md.cpp
+++ b/src/USER-REAXC/reaxc_init_md.cpp
@@ -24,6 +24,7 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include <cstring>
 #include "pair_reaxc.h"
 #include "reaxc_init_md.h"
 #include "reaxc_allocate.h"
diff --git a/src/USER-REAXC/reaxc_io_tools.cpp b/src/USER-REAXC/reaxc_io_tools.cpp
index 51aa8bca0f..f4a1486c48 100644
--- a/src/USER-REAXC/reaxc_io_tools.cpp
+++ b/src/USER-REAXC/reaxc_io_tools.cpp
@@ -24,6 +24,7 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include <cstring>
 #include "pair_reaxc.h"
 #include "update.h"
 #include "reaxc_io_tools.h"
@@ -85,7 +86,7 @@ int Init_Output_Files( reax_system *system, control_params *control,
 
 
 /************************ close output files ************************/
-int Close_Output_Files( reax_system *system, control_params *control,
+int Close_Output_Files( reax_system *system, control_params * /* control */,
                         output_controls *out_control, mpi_datatypes * /*mpi_data*/ )
 {
   if (out_control->write_steps > 0)
diff --git a/src/USER-REAXC/reaxc_multi_body.cpp b/src/USER-REAXC/reaxc_multi_body.cpp
index f7d72a2678..371b8ed65e 100644
--- a/src/USER-REAXC/reaxc_multi_body.cpp
+++ b/src/USER-REAXC/reaxc_multi_body.cpp
@@ -24,6 +24,7 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include <cstring>
 #include "pair_reaxc.h"
 #include "reaxc_multi_body.h"
 #include "reaxc_bond_orders.h"
diff --git a/src/USER-REAXC/reaxc_reset_tools.cpp b/src/USER-REAXC/reaxc_reset_tools.cpp
index e00656694c..c72ccbadcd 100644
--- a/src/USER-REAXC/reaxc_reset_tools.cpp
+++ b/src/USER-REAXC/reaxc_reset_tools.cpp
@@ -24,6 +24,7 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include <cstring>
 #include "pair_reaxc.h"
 #include "reaxc_reset_tools.h"
 #include "reaxc_list.h"
diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/USER-REAXC/reaxc_tool_box.cpp
index ffe42e37bb..2cf66d8655 100644
--- a/src/USER-REAXC/reaxc_tool_box.cpp
+++ b/src/USER-REAXC/reaxc_tool_box.cpp
@@ -24,9 +24,14 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include <cstring>
 #include "pair_reaxc.h"
 #include "reaxc_tool_box.h"
 
+#if !defined(_MSC_VER)
+#include <sys/time.h>
+#endif
+
 #include "error.h"
 
 struct timeval tim;
diff --git a/src/USER-REAXC/reaxc_traj.cpp b/src/USER-REAXC/reaxc_traj.cpp
index 356d7b6eeb..a536445113 100644
--- a/src/USER-REAXC/reaxc_traj.cpp
+++ b/src/USER-REAXC/reaxc_traj.cpp
@@ -24,6 +24,7 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include <cstring>
 #include "pair_reaxc.h"
 #include "reaxc_traj.h"
 #include "reaxc_list.h"
diff --git a/src/USER-REAXC/reaxc_types.h b/src/USER-REAXC/reaxc_types.h
index 0821c065cc..319c373927 100644
--- a/src/USER-REAXC/reaxc_types.h
+++ b/src/USER-REAXC/reaxc_types.h
@@ -27,19 +27,11 @@
 #ifndef __REAX_TYPES_H_
 #define __REAX_TYPES_H_
 
-#include <mpi.h>
 #include "lmptype.h"
-
-#include <cctype>
-#include <cmath>
+#include <mpi.h>
 #include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include <ctime>
-#include <sys/time.h>
 #include "accelerator_kokkos.h"
 
-
 namespace LAMMPS_NS { class Error;}
 
 #if defined LMP_USER_OMP

From 312a1fa004bbec6f6e11e800f17c6e3038f0ecdc Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Thu, 27 Jun 2019 07:58:32 -0500
Subject: [PATCH 341/760] Added species to kim_queries in docs and some other
 edits

---
 doc/src/kim_commands.txt | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 9be4a79db5..48637ae722 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -32,7 +32,7 @@ kim_interactions Si
 kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
 kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode
 kim_interactions C H O
-kim_query a0 get_lattice_constant_fcc units=\["angstrom"\] :pre
+kim_query a0 get_lattice_constant_fcc species=\["Al"] units=\["angstrom"\] :pre
 
 
 [Description:]
@@ -53,7 +53,7 @@ Employing OpenKIM IMs provides LAMMPS users with multiple benefits:
 
 Reliability :h5
 
-All content archived in OpenKIM is subject to quality control by the "KIM Editor"_https://openkim.org/governance/.
+All content archived in OpenKIM is reviewed by the "KIM Editor"_https://openkim.org/governance/ for quality.
 IMs in OpenKIM are archived with full provenance control. Each is associated with a maintainer responsible for the integrity of the content. All changes are tracked and recorded.
 IMs in OpenKIM are exhaustively tested using "KIM Tests"_https://openkim.org/getting-started/kim-tests/ that compute a host of material properties, and "KIM Verification Checks"_https://openkim.org/about-verification-checks/ that provide the user with information on various aspects of the IM behavior and coding correctness. This information is displayed on the IM's page on "OpenKIM"_https://openkim.org. :ul
 
@@ -73,8 +73,8 @@ Types of IMs in OpenKIM :h4
 
 There are two types of IMs archived in OpenKIM:
 
-The first type is called a {KIM Portable Model} (PM). A KIM PM is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran), which conforms to the KIM Application Programming Interface ("KIM API"_https://openkim.org/kim-api/) Portable Model Interface (PMI) standard. A KIM PM will work seamlessly with any simulation code that supports the KIM API/PMI standard (including LAMMPS; see "complete list of supported codes"_https://openkim.org/projects-using-kim/).
-The second type is called a {KIM Simulator Model} (SM). A KIM SM is an IM that is implemented natively within a simulation code ({simulator}) that supports the KIM API/SMI (Simulator Model Interface); in this case LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS. :ol
+The first type is called a {KIM Portable Model} (PM). A KIM PM is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran) that conforms to the KIM Application Programming Interface ("KIM API"_https://openkim.org/kim-api/) Portable Model Interface (PMI) standard. A KIM PM will work seamlessly with any simulation code that supports the KIM API/PMI standard (including LAMMPS; see "complete list of supported codes"_https://openkim.org/projects-using-kim/).
+The second type is called a {KIM Simulator Model} (SM). A KIM SM is an IM that is implemented natively within a simulation code ({simulator}) that supports the KIM API Simulator Model Interface (SMI); in this case LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS. :ol
 
 With these two IM types, OpenKIM can archive and test almost all IMs that
 can be used by LAMMPS. (It is easy to contribute new IMs to OpenKIM, see
@@ -356,7 +356,7 @@ or analysis phases of LAMMPS simulations. Some examples are given below.
 
 kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
 boundary         p p p
-kim_query        a0 get_lattice_constant_fcc units=\["angstrom"\]
+kim_query        a0 get_lattice_constant_fcc species=\["Al"\] units=\["angstrom"\]
 lattice          fcc $\{a0\}
 ... :pre
 
@@ -377,8 +377,8 @@ changed to: "lattice fcc $\{a0\}*$\{_u_distance\}".
 
 kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
 boundary         p p p
-kim_query        a0 get_lattice_constant_fcc units=\["angstrom"\]
-kim_query        alpha get_linear_thermal_expansion_fcc units=\{"1/K"\}
+kim_query        a0 get_lattice_constant_fcc species=\["Al"\] units=\["angstrom"\]
+kim_query        alpha get_linear_thermal_expansion_fcc species=\["Al"\] units=\{"1/K"\}
 variable         DeltaT equal 300
 lattice          fcc $\{a0\}*$\{alpha\}*$\{DeltaT\}
 ... :pre
@@ -395,7 +395,7 @@ kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
 ... Build fcc crystal containing some defect and compute the total energy
 ... which is stored in the variable {Etot}
 ...
-kim_query        Ec get_cohesive_energy_fcc units=\["eV"\]
+kim_query        Ec get_cohesive_energy_fcc species=\["Al"\] units=\["eV"\]
 variable         Eform equal $\{Etot\} - count(all)*$\{Ec\}
 ... :pre
 

From 84e156d380519a7091f657fb89387d4b866280be Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 09:14:36 -0400
Subject: [PATCH 342/760] first batch of changes suggested by using
 include-what-you-use tool

---
 src/angle.cpp            | 1 -
 src/angle.h              | 2 +-
 src/angle_deprecated.cpp | 1 +
 src/angle_hybrid.cpp     | 3 +--
 src/angle_zero.cpp       | 3 +--
 src/bond.h               | 2 +-
 src/compute.h            | 2 +-
 src/dihedral.h           | 2 +-
 src/dump.h               | 2 +-
 src/fix.h                | 2 +-
 src/improper.h           | 2 +-
 src/lmptype.h            | 4 ----
 src/main.cpp             | 3 ---
 src/pair.h               | 2 +-
 src/pointers.h           | 9 +++++++--
 15 files changed, 18 insertions(+), 22 deletions(-)

diff --git a/src/angle.cpp b/src/angle.cpp
index 2a297990ac..1b9532ea32 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "angle.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/angle.h b/src/angle.h
index 3d8371242e..6fc8a664c6 100644
--- a/src/angle.h
+++ b/src/angle.h
@@ -15,7 +15,7 @@
 #define LMP_ANGLE_H
 
 #include <cstdio>
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
diff --git a/src/angle_deprecated.cpp b/src/angle_deprecated.cpp
index b5af217b7b..73fcccc53a 100644
--- a/src/angle_deprecated.cpp
+++ b/src/angle_deprecated.cpp
@@ -16,6 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
+#include <cstdio>
 #include "angle_deprecated.h"
 #include "angle_hybrid.h"
 #include "comm.h"
diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp
index 6afa7413b2..47baf770a5 100644
--- a/src/angle_hybrid.cpp
+++ b/src/angle_hybrid.cpp
@@ -11,13 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
+#include <mpi.h>
 #include <cstring>
 #include <cctype>
 #include "angle_hybrid.h"
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/angle_zero.cpp b/src/angle_zero.cpp
index 6eb127fa58..62eab85aee 100644
--- a/src/angle_zero.cpp
+++ b/src/angle_zero.cpp
@@ -15,8 +15,7 @@
    Contributing author: Carsten Svaneborg (SDU)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "angle_zero.h"
 #include "atom.h"
diff --git a/src/bond.h b/src/bond.h
index 8fb7040832..f9fb9384ed 100644
--- a/src/bond.h
+++ b/src/bond.h
@@ -15,7 +15,7 @@
 #define LMP_BOND_H
 
 #include <cstdio>
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
diff --git a/src/compute.h b/src/compute.h
index a023834368..38d001db6f 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -14,7 +14,7 @@
 #ifndef LMP_COMPUTE_H
 #define LMP_COMPUTE_H
 
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
diff --git a/src/dihedral.h b/src/dihedral.h
index f1b42008bf..8654132ed5 100644
--- a/src/dihedral.h
+++ b/src/dihedral.h
@@ -15,7 +15,7 @@
 #define LMP_DIHEDRAL_H
 
 #include <cstdio>
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
diff --git a/src/dump.h b/src/dump.h
index 1c6a131f76..d42e7f1f39 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -16,7 +16,7 @@
 
 #include <mpi.h>
 #include <cstdio>
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
diff --git a/src/fix.h b/src/fix.h
index 7eaff38bd3..7e55e96269 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -14,7 +14,7 @@
 #ifndef LMP_FIX_H
 #define LMP_FIX_H
 
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
diff --git a/src/improper.h b/src/improper.h
index d940b43a13..4af5ad4a35 100644
--- a/src/improper.h
+++ b/src/improper.h
@@ -15,7 +15,7 @@
 #define LMP_IMPROPER_H
 
 #include <cstdio>
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
diff --git a/src/lmptype.h b/src/lmptype.h
index 12fa6cc4fb..8a596e9f83 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -48,10 +48,6 @@
 
 namespace LAMMPS_NS {
 
-// enum used for KOKKOS host/device flags
-
-enum ExecutionSpace{Host,Device};
-
 // reserve 2 hi bits in molecular system neigh list for special bonds flag
 // max local + ghost atoms per processor = 2^30 - 1
 
diff --git a/src/main.cpp b/src/main.cpp
index 8eb5e4e543..1be9c253eb 100644
--- a/src/main.cpp
+++ b/src/main.cpp
@@ -14,9 +14,6 @@
 #include <mpi.h>
 #include "lammps.h"
 #include "input.h"
-#include "error.h"
-#include <cstdio>
-#include <cstdlib>
 
 #if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
 #include <fenv.h>
diff --git a/src/pair.h b/src/pair.h
index 7481514dae..501f3af8f8 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -14,7 +14,7 @@
 #ifndef LMP_PAIR_H
 #define LMP_PAIR_H
 
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
diff --git a/src/pointers.h b/src/pointers.h
index 44967f5135..fc359a5667 100644
--- a/src/pointers.h
+++ b/src/pointers.h
@@ -21,9 +21,10 @@
 #ifndef LMP_POINTERS_H
 #define LMP_POINTERS_H
 
-#include "lmptype.h"
+#include "lmptype.h"   // IWYU pragma: export
 #include <mpi.h>
-#include "lammps.h"
+#include <cstdio>
+#include "lammps.h"    // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
@@ -34,6 +35,10 @@ namespace LAMMPS_NS {
 #define MIN(A,B) ((A) < (B) ? (A) : (B))
 #define MAX(A,B) ((A) > (B) ? (A) : (B))
 
+// enum used for KOKKOS host/device flags
+
+enum ExecutionSpace{Host,Device};
+
 class Pointers {
  public:
   Pointers(LAMMPS *ptr) :

From 333bec0222ed2f68fa84dc208c0b2f738e5e9da2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 10:12:53 -0400
Subject: [PATCH 343/760] headers that directly or indirectly include
 pointers.h may assume <cstdio> is loaded, too.

---
 src/angle.h        | 1 -
 src/angle_hybrid.h | 1 -
 src/angle_zero.h   | 1 -
 src/atom.cpp       | 4 ----
 src/bond.h         | 1 -
 src/dihedral.h     | 1 -
 src/dump.h         | 1 -
 src/improper.h     | 1 -
 src/pointers.h     | 2 +-
 9 files changed, 1 insertion(+), 12 deletions(-)

diff --git a/src/angle.h b/src/angle.h
index 6fc8a664c6..7a008f7ca7 100644
--- a/src/angle.h
+++ b/src/angle.h
@@ -14,7 +14,6 @@
 #ifndef LMP_ANGLE_H
 #define LMP_ANGLE_H
 
-#include <cstdio>
 #include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
diff --git a/src/angle_hybrid.h b/src/angle_hybrid.h
index 4fde71e43f..730d55b0e2 100644
--- a/src/angle_hybrid.h
+++ b/src/angle_hybrid.h
@@ -20,7 +20,6 @@ AngleStyle(hybrid,AngleHybrid)
 #ifndef LMP_ANGLE_HYBRID_H
 #define LMP_ANGLE_HYBRID_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/angle_zero.h b/src/angle_zero.h
index b91be5c8d7..bc1ce0725f 100644
--- a/src/angle_zero.h
+++ b/src/angle_zero.h
@@ -20,7 +20,6 @@ AngleStyle(zero,AngleZero)
 #ifndef LMP_ANGLE_ZERO_H
 #define LMP_ANGLE_ZERO_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/atom.cpp b/src/atom.cpp
index 1f5d5a80c4..8176039165 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include <climits>
 #include "atom.h"
 #include "style_atom.h"
 #include "atom_vec.h"
@@ -28,14 +26,12 @@
 #include "fix.h"
 #include "compute.h"
 #include "output.h"
-#include "thermo.h"
 #include "update.h"
 #include "domain.h"
 #include "group.h"
 #include "input.h"
 #include "variable.h"
 #include "molecule.h"
-#include "atom_masks.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/bond.h b/src/bond.h
index f9fb9384ed..5c3b933083 100644
--- a/src/bond.h
+++ b/src/bond.h
@@ -14,7 +14,6 @@
 #ifndef LMP_BOND_H
 #define LMP_BOND_H
 
-#include <cstdio>
 #include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
diff --git a/src/dihedral.h b/src/dihedral.h
index 8654132ed5..ed6c02c5b9 100644
--- a/src/dihedral.h
+++ b/src/dihedral.h
@@ -14,7 +14,6 @@
 #ifndef LMP_DIHEDRAL_H
 #define LMP_DIHEDRAL_H
 
-#include <cstdio>
 #include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
diff --git a/src/dump.h b/src/dump.h
index d42e7f1f39..0173aa3112 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -15,7 +15,6 @@
 #define LMP_DUMP_H
 
 #include <mpi.h>
-#include <cstdio>
 #include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
diff --git a/src/improper.h b/src/improper.h
index 4af5ad4a35..234dc9cb20 100644
--- a/src/improper.h
+++ b/src/improper.h
@@ -14,7 +14,6 @@
 #ifndef LMP_IMPROPER_H
 #define LMP_IMPROPER_H
 
-#include <cstdio>
 #include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
diff --git a/src/pointers.h b/src/pointers.h
index fc359a5667..f9ef229c90 100644
--- a/src/pointers.h
+++ b/src/pointers.h
@@ -23,7 +23,7 @@
 
 #include "lmptype.h"   // IWYU pragma: export
 #include <mpi.h>
-#include <cstdio>
+#include <cstdio>      // IWYU pragma: export
 #include "lammps.h"    // IWYU pragma: export
 
 namespace LAMMPS_NS {

From 60adaa24cb8f19d9effc6da6f1ea6967c736a947 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 27 Jun 2019 08:52:34 -0600
Subject: [PATCH 344/760] Remove redundant computation

---
 src/KOKKOS/sna_kokkos_impl.h | 22 ----------------------
 src/SNAP/sna.cpp             | 22 ----------------------
 2 files changed, 44 deletions(-)

diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index e3ce1626d9..9b96cb8a16 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -1006,11 +1006,9 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
   db_i[0] += -r0inv;
   db_r[1] += r0inv;
 
-  ulist_r[0] = 1.0;
   dulist_r(0,0) = 0.0;
   dulist_r(0,1) = 0.0;
   dulist_r(0,2) = 0.0;
-  ulist_i[0] = 0.0;
   dulist_i(0,0) = 0.0;
   dulist_i(0,1) = 0.0;
   dulist_i(0,2) = 0.0;
@@ -1022,11 +1020,9 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
         [&] (const int& mb) {
     //for (int mb = 0; 2*mb <= j; mb++) {
       const int jju_index = jju+mb+mb*j;
-      ulist_r[jju_index] = 0.0;
       dulist_r(jju_index,0) = 0.0;
       dulist_r(jju_index,1) = 0.0;
       dulist_r(jju_index,2) = 0.0;
-      ulist_i[jju_index] = 0.0;
       dulist_i(jju_index,0) = 0.0;
       dulist_i(jju_index,1) = 0.0;
       dulist_i(jju_index,2) = 0.0;
@@ -1035,13 +1031,6 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
         const int jju_index = jju+mb+mb*j+ma;
         const int jjup_index = jjup+mb*j+ma;
         rootpq = rootpqarray(j - ma,j - mb);
-        ulist_r[jju_index] += rootpq *
-                               (a_r *  ulist_r(jjup_index) +
-                                a_i *  ulist_i(jjup_index));
-        ulist_i[jju_index] += rootpq *
-                               (a_r *  ulist_i(jjup_index) -
-                                a_i *  ulist_r(jjup_index));
-
         for (int k = 0; k < 3; k++) {
           dulist_r(jju_index,k) +=
             rootpq * (da_r[k] * ulist_r[jjup_index] +
@@ -1056,13 +1045,6 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
         }
 
         rootpq = rootpqarray(ma + 1,j - mb);
-        ulist_r[jju_index+1] =
-          -rootpq * (b_r *  ulist_r[jjup_index] +
-                     b_i *  ulist_i[jjup_index]);
-        ulist_i[jju_index+1] =
-          -rootpq * (b_r *  ulist_i[jjup_index] -
-                     b_i *  ulist_r[jjup_index]);
-
         for (int k = 0; k < 3; k++) {
           dulist_r(jju_index+1,k) =
             -rootpq * (db_r[k] * ulist_r[jjup_index] +
@@ -1092,15 +1074,11 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
         const int jju_index = jju+mb*(j+1)+ma;
         const int jjup_index = jjup-mb*(j+1)-ma;
         if (mapar == 1) {
-          ulist_r[jjup_index] = ulist_r[jju_index];
-          ulist_i[jjup_index] = -ulist_i[jju_index];
           for (int k = 0; k < 3; k++) {
             dulist_r(jjup_index,k) = dulist_r(jju_index,k);
             dulist_i(jjup_index,k) = -dulist_i(jju_index,k);
           }
         } else {
-          ulist_r[jjup_index] = -ulist_r[jju_index];
-          ulist_i[jjup_index] = ulist_i[jju_index];
           for (int k = 0; k < 3; k++) {
             dulist_r(jjup_index,k) = -dulist_r(jju_index,k);
             dulist_i(jjup_index,k) = dulist_i(jju_index,k);
diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index ec545c51b2..949e0ee071 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -1038,11 +1038,9 @@ void SNA::compute_duarray(double x, double y, double z,
   db_i[0] += -r0inv;
   db_r[1] += r0inv;
 
-  ulist_r[0] = 1.0;
   dulist_r[0][0] = 0.0;
   dulist_r[0][1] = 0.0;
   dulist_r[0][2] = 0.0;
-  ulist_i[0] = 0.0;
   dulist_i[0][0] = 0.0;
   dulist_i[0][1] = 0.0;
   dulist_i[0][2] = 0.0;
@@ -1051,24 +1049,15 @@ void SNA::compute_duarray(double x, double y, double z,
     int jju = idxu_block[j];
     int jjup = idxu_block[j-1];
     for (int mb = 0; 2*mb <= j; mb++) {
-      ulist_r[jju] = 0.0;
       dulist_r[jju][0] = 0.0;
       dulist_r[jju][1] = 0.0;
       dulist_r[jju][2] = 0.0;
-      ulist_i[jju] = 0.0;
       dulist_i[jju][0] = 0.0;
       dulist_i[jju][1] = 0.0;
       dulist_i[jju][2] = 0.0;
 
       for (int ma = 0; ma < j; ma++) {
         rootpq = rootpqarray[j - ma][j - mb];
-        ulist_r[jju] += rootpq *
-                               (a_r *  ulist_r[jjup] +
-                                a_i *  ulist_i[jjup]);
-        ulist_i[jju] += rootpq *
-                               (a_r *  ulist_i[jjup] -
-                                a_i *  ulist_r[jjup]);
-
         for (int k = 0; k < 3; k++) {
           dulist_r[jju][k] +=
             rootpq * (da_r[k] * ulist_r[jjup] +
@@ -1083,13 +1072,6 @@ void SNA::compute_duarray(double x, double y, double z,
         }
 
         rootpq = rootpqarray[ma + 1][j - mb];
-        ulist_r[jju+1] =
-          -rootpq * (b_r *  ulist_r[jjup] +
-                     b_i *  ulist_i[jjup]);
-        ulist_i[jju+1] =
-          -rootpq * (b_r *  ulist_i[jjup] -
-                     b_i *  ulist_r[jjup]);
-
         for (int k = 0; k < 3; k++) {
           dulist_r[jju+1][k] =
             -rootpq * (db_r[k] * ulist_r[jjup] +
@@ -1118,15 +1100,11 @@ void SNA::compute_duarray(double x, double y, double z,
       int mapar = mbpar;
       for (int ma = 0; ma <= j; ma++) {
         if (mapar == 1) {
-          ulist_r[jjup] = ulist_r[jju];
-          ulist_i[jjup] = -ulist_i[jju];
           for (int k = 0; k < 3; k++) {
             dulist_r[jjup][k] = dulist_r[jju][k];
             dulist_i[jjup][k] = -dulist_i[jju][k];
           }
         } else {
-          ulist_r[jjup] = -ulist_r[jju];
-          ulist_i[jjup] = ulist_i[jju];
           for (int k = 0; k < 3; k++) {
             dulist_r[jjup][k] = -dulist_r[jju][k];
             dulist_i[jjup][k] = dulist_i[jju][k];

From 1e2aeed2acaf19d055445c0eadc8eaac634299cb Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 27 Jun 2019 08:53:58 -0600
Subject: [PATCH 345/760] Remove no-op

---
 src/SNAP/sna.cpp | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index 949e0ee071..ada3f528d2 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -610,8 +610,6 @@ void SNA::compute_bi()
 
       sumzu += 0.5*(ulisttot_r[jju]*zlist_r[jjz] + 
                    ulisttot_i[jju]*zlist_i[jjz]);
-      jjz++;
-      jju++;
     } // end if jeven
 
     blist[jjb] = 2.0*sumzu;

From 48220b39b5813b8144a9ca8aa6dd37aa688b238f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 10:13:43 -0400
Subject: [PATCH 346/760] include <cstdio> explicitly in .cpp files, though

---
 src/angle_hybrid.cpp | 1 +
 src/atom.cpp         | 2 +-
 src/atom_map.cpp     | 2 ++
 src/atom_vec.cpp     | 1 +
 src/atom_vec.h       | 3 +--
 src/atom_vec_body.h  | 1 -
 6 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp
index 47baf770a5..48bb241100 100644
--- a/src/angle_hybrid.cpp
+++ b/src/angle_hybrid.cpp
@@ -12,6 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
+#include <cstdio>
 #include <cstring>
 #include <cctype>
 #include "angle_hybrid.h"
diff --git a/src/atom.cpp b/src/atom.cpp
index 8176039165..b79febfc20 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -12,6 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
+#include <climits>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
@@ -25,7 +26,6 @@
 #include "modify.h"
 #include "fix.h"
 #include "compute.h"
-#include "output.h"
 #include "update.h"
 #include "domain.h"
 #include "group.h"
diff --git a/src/atom_map.cpp b/src/atom_map.cpp
index e9cd590624..35d7435ae2 100644
--- a/src/atom_map.cpp
+++ b/src/atom_map.cpp
@@ -11,6 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "lmptype.h"
+#include <mpi.h>
 #include <cmath>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index a7ca6fcb19..91e1980dd0 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <cstdio>
 #include <cstring>
 #include <cstdlib>
 #include "atom_vec.h"
diff --git a/src/atom_vec.h b/src/atom_vec.h
index 87fb35d9c7..26c181be1e 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -14,8 +14,7 @@
 #ifndef LMP_ATOM_VEC_H
 #define LMP_ATOM_VEC_H
 
-#include <cstdio>
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
index 4d02c4b3e0..09f03caca1 100644
--- a/src/atom_vec_body.h
+++ b/src/atom_vec_body.h
@@ -112,7 +112,6 @@ class AtomVecBody : public AtomVec {
 
   void grow_bonus();
   void copy_bonus(int, int);
-  //void check(int);
 };
 
 }

From 121947e79d33d2d997bf705ec9b656da2c1edae3 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Thu, 27 Jun 2019 12:52:20 -0500
Subject: [PATCH 347/760] Added hcp query example to kim_commands

---
 doc/src/kim_commands.txt | 22 +++++++++++++++++++++-
 1 file changed, 21 insertions(+), 1 deletion(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 48637ae722..66319d7a08 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -352,7 +352,7 @@ webpage at "https://query.openkim.org"_https://query.openkim.org/
 The data obtained by {kim_query} commands can be used as part of the setup
 or analysis phases of LAMMPS simulations. Some examples are given below.
 
-[Define a crystal at its equilibrium lattice constant]
+[Define an equilibrium fcc crystal]
 
 kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
 boundary         p p p
@@ -373,6 +373,26 @@ Note that in {unit_conversion_mode} the results obtained from a
 For example, in the above script, the lattice command would need to be
 changed to: "lattice fcc $\{a0\}*$\{_u_distance\}".
 
+[Define an equilibrium hcp crystal]
+
+kim_init         EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal
+boundary         p p p
+kim_query        latconst get_lattice_constant_hcp species=\["Zr"\] units=\["angstrom"\]
+variable         a0 equal latconst_1
+variable         c0 equal latconst_2
+variable         c_to_a equal $\{c0\}/$\{a0\}
+lattice          custom $\{a0\} a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 $\{c_to_a\} &
+                 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
+... :pre
+
+In this case the {kim_query} returns two arguments (since the hexagonal
+close packed (hcp) structure has two independent lattice constants).
+In the case where a query returns multiple results, the default behavior
+for {kim_query} is to split these into individual variables of the form
+{prefix_I}, where {prefix} is set to the the {kim_query} {variable} argument
+and {I} ranges from 1 to the number of returned values. The number and order of
+the returned values is determined by the type of query performed.
+
 [Define a crystal at finite temperature accounting for thermal expansion]
 
 kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal

From 03099d6e54e8b5832e945b32b81afcfeb3a3440b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 17:11:53 -0400
Subject: [PATCH 348/760] some more include file consistency changes

---
 src/atom_vec_body.cpp      | 3 +--
 src/atom_vec_body.h        | 1 -
 src/atom_vec_ellipsoid.cpp | 2 +-
 src/atom_vec_line.cpp      | 1 -
 src/atom_vec_sphere.cpp    | 2 --
 src/atom_vec_tri.cpp       | 1 -
 src/balance.cpp            | 3 ---
 src/balance.h              | 1 -
 src/body.cpp               | 3 ---
 src/body.h                 | 1 -
 src/bond.cpp               | 2 +-
 src/bond_hybrid.cpp        | 4 ++--
 src/pointers.h             | 5 +++++
 13 files changed, 10 insertions(+), 19 deletions(-)

diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index d5f286c077..3e9528d6b9 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -11,17 +11,16 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include "atom_vec_body.h"
+#include "my_pool_chunk.h"
 #include "style_body.h"
 #include "body.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
 #include "modify.h"
-#include "force.h"
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
index 09f03caca1..38309648fb 100644
--- a/src/atom_vec_body.h
+++ b/src/atom_vec_body.h
@@ -21,7 +21,6 @@ AtomStyle(body,AtomVecBody)
 #define LMP_ATOM_VEC_BODY_H
 
 #include "atom_vec.h"
-#include "my_pool_chunk.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index 2bf3f683d0..ad167bef79 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -16,11 +16,11 @@
 ------------------------------------------------------------------------- */
 
 #include <cstdlib>
+#include <cstring>
 #include "atom_vec_ellipsoid.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "comm.h"
-#include "force.h"
 #include "domain.h"
 #include "modify.h"
 #include "fix.h"
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index 020b622c93..6b197d2663 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -19,7 +19,6 @@
 #include "comm.h"
 #include "domain.h"
 #include "modify.h"
-#include "force.h"
 #include "fix.h"
 #include "math_const.h"
 #include "memory.h"
diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp
index dec98e5200..b3f4bfe391 100644
--- a/src/atom_vec_sphere.cpp
+++ b/src/atom_vec_sphere.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include "atom_vec_sphere.h"
@@ -19,7 +18,6 @@
 #include "comm.h"
 #include "domain.h"
 #include "modify.h"
-#include "force.h"
 #include "fix.h"
 #include "fix_adapt.h"
 #include "math_const.h"
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index 8fbe0a92dc..b0b6eca19b 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -20,7 +20,6 @@
 #include "comm.h"
 #include "domain.h"
 #include "modify.h"
-#include "force.h"
 #include "fix.h"
 #include "math_const.h"
 #include "memory.h"
diff --git a/src/balance.cpp b/src/balance.cpp
index 61ac895467..04f342b69b 100644
--- a/src/balance.cpp
+++ b/src/balance.cpp
@@ -20,7 +20,6 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "balance.h"
 #include "atom.h"
@@ -30,7 +29,6 @@
 #include "domain.h"
 #include "force.h"
 #include "update.h"
-#include "group.h"
 #include "modify.h"
 #include "fix_store.h"
 #include "imbalance.h"
@@ -39,7 +37,6 @@
 #include "imbalance_neigh.h"
 #include "imbalance_store.h"
 #include "imbalance_var.h"
-#include "timer.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/balance.h b/src/balance.h
index 420031502a..424da33757 100644
--- a/src/balance.h
+++ b/src/balance.h
@@ -20,7 +20,6 @@ CommandStyle(balance,Balance)
 #ifndef LMP_BALANCE_H
 #define LMP_BALANCE_H
 
-#include <cstdio>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/body.cpp b/src/body.cpp
index 78e2f5d71b..10f88bd43b 100644
--- a/src/body.cpp
+++ b/src/body.cpp
@@ -11,11 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "body.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/body.h b/src/body.h
index 59001620f8..44581b75f6 100644
--- a/src/body.h
+++ b/src/body.h
@@ -16,7 +16,6 @@
 
 #include "pointers.h"
 #include "atom_vec_body.h"
-#include "my_pool_chunk.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/bond.cpp b/src/bond.cpp
index edcd869425..0d50b7e3e5 100644
--- a/src/bond.cpp
+++ b/src/bond.cpp
@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
+#include <mpi.h>
 #include "bond.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp
index 65609b4b6e..0fb23a3214 100644
--- a/src/bond_hybrid.cpp
+++ b/src/bond_hybrid.cpp
@@ -11,13 +11,13 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
+#include <mpi.h>
+#include <cstdio>
 #include <cstring>
 #include <cctype>
 #include "bond_hybrid.h"
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/pointers.h b/src/pointers.h
index f9ef229c90..5df5b72d47 100644
--- a/src/pointers.h
+++ b/src/pointers.h
@@ -39,6 +39,11 @@ namespace LAMMPS_NS {
 
 enum ExecutionSpace{Host,Device};
 
+// global forward declarations
+
+template <class T> class MyPoolChunk;
+template <class T> class MyPage;
+
 class Pointers {
  public:
   Pointers(LAMMPS *ptr) :

From 2c0a66b7f8c21ea580dc7bb893461d3585969559 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 20:50:25 -0400
Subject: [PATCH 349/760] increase buffer size of fix tune/kspace. header
 cleanup. remove use of iostreams

---
 src/KSPACE/fix_tune_kspace.cpp | 41 +++++++++++++++++-----------------
 src/KSPACE/fix_tune_kspace.h   |  9 ++++----
 2 files changed, 24 insertions(+), 26 deletions(-)

diff --git a/src/KSPACE/fix_tune_kspace.cpp b/src/KSPACE/fix_tune_kspace.cpp
index 0c726985dc..2b22b44340 100644
--- a/src/KSPACE/fix_tune_kspace.cpp
+++ b/src/KSPACE/fix_tune_kspace.cpp
@@ -15,13 +15,11 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include <cmath>
 #include <cstring>
-#include <cstdlib>
+#include <limits>
 #include "fix_tune_kspace.h"
 #include "update.h"
-#include "domain.h"
-#include "atom.h"
-#include "comm.h"
 #include "force.h"
 #include "kspace.h"
 #include "pair.h"
@@ -31,9 +29,6 @@
 #include "neighbor.h"
 #include "modify.h"
 #include "compute.h"
-#include <iostream>
-#include <cmath>
-#include <limits>
 #define SWAP(a,b) {temp=(a);(a)=(b);(b)=temp;}
 #define SIGN(a,b) ((b) >= 0.0 ? fabs(a) : -fabs(a))
 #define GOLD 1.618034
@@ -101,7 +96,7 @@ void FixTuneKspace::init()
   double old_acc = force->kspace->accuracy/force->kspace->two_charge_force;
   char old_acc_str[16];
   snprintf(old_acc_str,16,"%g",old_acc);
-  strcpy(new_acc_str,old_acc_str);
+  strncpy(new_acc_str,old_acc_str,16);
 
   int itmp;
   double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
@@ -131,36 +126,37 @@ void FixTuneKspace::pre_exchange()
     // test Ewald
     store_old_kspace_settings();
     strcpy(new_kspace_style,"ewald");
-    sprintf(new_pair_style,"%s/long",base_pair_style);
+    snprintf(new_pair_style,64,"%s/long",base_pair_style);
     update_pair_style(new_pair_style,pair_cut_coul);
     update_kspace_style(new_kspace_style,new_acc_str);
   } else if (niter == 2) {
     // test PPPM
     store_old_kspace_settings();
     strcpy(new_kspace_style,"pppm");
-    sprintf(new_pair_style,"%s/long",base_pair_style);
+    snprintf(new_pair_style,64,"%s/long",base_pair_style);
     update_pair_style(new_pair_style,pair_cut_coul);
     update_kspace_style(new_kspace_style,new_acc_str);
   } else if (niter == 3) {
     // test MSM
     store_old_kspace_settings();
     strcpy(new_kspace_style,"msm");
-    sprintf(new_pair_style,"%s/msm",base_pair_style);
+    snprintf(new_pair_style,64,"%s/msm",base_pair_style);
     update_pair_style(new_pair_style,pair_cut_coul);
     update_kspace_style(new_kspace_style,new_acc_str);
   } else if (niter == 4) {
     store_old_kspace_settings();
-    cout << "ewald_time = " << ewald_time << endl;
-    cout << "pppm_time = " << pppm_time << endl;
-    cout << "msm_time = " << msm_time << endl;
+    if (screen) fprintf(screen,"ewald_time = %g\npppm_time = %g\nmsm_time = %g",
+                        ewald_time, pppm_time, msm_time);
+    if (logfile) fprintf(logfile,"ewald_time = %g\npppm_time = %g\nmsm_time = %g",
+                         ewald_time, pppm_time, msm_time);
     // switch to fastest one
     strcpy(new_kspace_style,"ewald");
-    sprintf(new_pair_style,"%s/long",base_pair_style);
+    snprintf(new_pair_style,64,"%s/long",base_pair_style);
     if (pppm_time < ewald_time && pppm_time < msm_time)
       strcpy(new_kspace_style,"pppm");
     else if (msm_time < pppm_time && msm_time < ewald_time) {
       strcpy(new_kspace_style,"msm");
-      sprintf(new_pair_style,"%s/msm",base_pair_style);
+      snprintf(new_pair_style,64,"%s/msm",base_pair_style);
     }
     update_pair_style(new_pair_style,pair_cut_coul);
     update_kspace_style(new_kspace_style,new_acc_str);
@@ -243,8 +239,8 @@ void FixTuneKspace::update_pair_style(char *new_pair_style,
   p_pair_settings_file = tmpfile();
   force->pair->write_restart(p_pair_settings_file);
   rewind(p_pair_settings_file);
-
-  cout << "Creating new pair style: " << new_pair_style << endl;
+  if (screen) fprintf(screen,"Creating new pair style: %s\n",new_pair_style);
+  if (logfile) fprintf(logfile,"Creating new pair style: %s\n",new_pair_style);
   // delete old pair style and create new one
   force->create_pair(new_pair_style,1);
 
@@ -253,7 +249,8 @@ void FixTuneKspace::update_pair_style(char *new_pair_style,
 
   double *pcutoff = (double *) force->pair->extract("cut_coul",itmp);
   double current_cutoff = *pcutoff;
-  cout << "Coulomb cutoff for real space: " << current_cutoff << endl;
+  if (screen) fprintf(screen,"Coulomb cutoff for real space: %g\n", current_cutoff);
+  if (logfile) fprintf(logfile,"Coulomb cutoff for real space: %g\n", current_cutoff);
 
   // close temporary file
   fclose(p_pair_settings_file);
@@ -321,7 +318,8 @@ void FixTuneKspace::adjust_rcut(double time)
   int itmp;
   double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
   double current_cutoff = *p_cutoff;
-  cout << "Old Coulomb cutoff for real space: " << current_cutoff << endl;
+  if (screen) fprintf(screen,"Old Coulomb cutoff for real space: %g\n",current_cutoff);
+  if (logfile) fprintf(logfile,"Old Coulomb cutoff for real space: %g\n",current_cutoff);
 
   // use Brent's method from Numerical Recipes to find optimal real space cutoff
 
@@ -391,7 +389,8 @@ void FixTuneKspace::adjust_rcut(double time)
   // report the new cutoff
   double *new_cutoff = (double *) force->pair->extract("cut_coul",itmp);
   current_cutoff = *new_cutoff;
-  cout << "Adjusted Coulomb cutoff for real space: " << current_cutoff << endl;
+  if (screen) fprintf(screen,"Adjusted Coulomb cutoff for real space: %g\n", current_cutoff);
+  if (logfile) fprintf(logfile,"Adjusted Coulomb cutoff for real space: %g\n", current_cutoff);
 
   store_old_kspace_settings();
   update_pair_style(new_pair_style,pair_cut_coul);
diff --git a/src/KSPACE/fix_tune_kspace.h b/src/KSPACE/fix_tune_kspace.h
index 6f40fc8711..1ccd735317 100644
--- a/src/KSPACE/fix_tune_kspace.h
+++ b/src/KSPACE/fix_tune_kspace.h
@@ -20,7 +20,6 @@ FixStyle(tune/kspace,FixTuneKspace)
 #ifndef LMP_FIX_TUNE_KSPACE_H
 #define LMP_FIX_TUNE_KSPACE_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
@@ -52,10 +51,10 @@ class FixTuneKspace : public Fix {
 
   double ewald_time,pppm_time,msm_time;
   double pair_cut_coul;
-  char new_acc_str[12];
-  char new_kspace_style[20];
-  char new_pair_style[20];
-  char base_pair_style[20];
+  char new_acc_str[16];
+  char new_kspace_style[64];
+  char new_pair_style[64];
+  char base_pair_style[64];
 
   int old_differentiation_flag;
   int old_slabflag;

From 932f052cbf0cf4e94a4df52bbe3414dfeca90959 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 20:52:23 -0400
Subject: [PATCH 350/760] more header cleanup

---
 src/GPU/pair_vashishta_gpu.cpp | 1 -
 src/angle_deprecated.cpp       | 1 -
 src/angle_hybrid.cpp           | 1 -
 src/atom.cpp                   | 1 -
 src/atom_map.cpp               | 2 +-
 src/atom_vec.cpp               | 1 -
 src/atom_vec_hybrid.h          | 1 -
 src/bond_zero.cpp              | 4 ++--
 src/change_box.cpp             | 1 -
 src/citeme.cpp                 | 3 +--
 src/citeme.h                   | 3 +--
 src/comm.cpp                   | 1 +
 src/comm_brick.cpp             | 8 --------
 src/hashlittle.cpp             | 2 +-
 src/lammps.cpp                 | 1 +
 15 files changed, 8 insertions(+), 23 deletions(-)

diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp
index b496359b8a..5539653756 100644
--- a/src/GPU/pair_vashishta_gpu.cpp
+++ b/src/GPU/pair_vashishta_gpu.cpp
@@ -14,7 +14,6 @@
 /* ----------------------------------------------------------------------
    Contributing author: Anders Hafreager (UiO)
 ------------------------------------------------------------------------- */
-#include <limits>
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
diff --git a/src/angle_deprecated.cpp b/src/angle_deprecated.cpp
index 73fcccc53a..b5af217b7b 100644
--- a/src/angle_deprecated.cpp
+++ b/src/angle_deprecated.cpp
@@ -16,7 +16,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdio>
 #include "angle_deprecated.h"
 #include "angle_hybrid.h"
 #include "comm.h"
diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp
index 48bb241100..47baf770a5 100644
--- a/src/angle_hybrid.cpp
+++ b/src/angle_hybrid.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdio>
 #include <cstring>
 #include <cctype>
 #include "angle_hybrid.h"
diff --git a/src/atom.cpp b/src/atom.cpp
index b79febfc20..eab8a3063d 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -13,7 +13,6 @@
 
 #include <mpi.h>
 #include <climits>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
diff --git a/src/atom_map.cpp b/src/atom_map.cpp
index 35d7435ae2..b14ebdba68 100644
--- a/src/atom_map.cpp
+++ b/src/atom_map.cpp
@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "lmptype.h"
+#include "pointers.h"
 #include <mpi.h>
 #include <cmath>
 #include "atom.h"
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index 91e1980dd0..a7ca6fcb19 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
 #include <cstring>
 #include <cstdlib>
 #include "atom_vec.h"
diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h
index a027923a17..8129baccba 100644
--- a/src/atom_vec_hybrid.h
+++ b/src/atom_vec_hybrid.h
@@ -20,7 +20,6 @@ AtomStyle(hybrid,AtomVecHybrid)
 #ifndef LMP_ATOM_VEC_HYBRID_H
 #define LMP_ATOM_VEC_HYBRID_H
 
-#include <cstdio>
 #include "atom_vec.h"
 
 namespace LAMMPS_NS {
diff --git a/src/bond_zero.cpp b/src/bond_zero.cpp
index 0847cf9e6b..3932846cb4 100644
--- a/src/bond_zero.cpp
+++ b/src/bond_zero.cpp
@@ -15,8 +15,8 @@
    Contributing author: Carsten Svaneborg (SDU)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
+#include <mpi.h>
+#include <cstdio>
 #include <cstring>
 #include "bond_zero.h"
 #include "atom.h"
diff --git a/src/change_box.cpp b/src/change_box.cpp
index b7d3cb245f..1fed65b430 100644
--- a/src/change_box.cpp
+++ b/src/change_box.cpp
@@ -13,7 +13,6 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "change_box.h"
 #include "atom.h"
diff --git a/src/citeme.cpp b/src/citeme.cpp
index d021722671..24896b448c 100644
--- a/src/citeme.cpp
+++ b/src/citeme.cpp
@@ -11,10 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <cstdio>
 #include "citeme.h"
-#include "version.h"
 #include "universe.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/citeme.h b/src/citeme.h
index 262b284337..c383ec2227 100644
--- a/src/citeme.h
+++ b/src/citeme.h
@@ -15,7 +15,6 @@
 #define LMP_CITEME_H
 
 #include "pointers.h"
-#include <cstdio>
 #include <set>
 
 namespace LAMMPS_NS {
@@ -29,7 +28,7 @@ class CiteMe : protected Pointers {
  private:
   FILE *fp;                    // opaque pointer to log.cite file object
   typedef std::set<const char *> citeset;
-  citeset *cs;                // registered set of publications
+  citeset *cs;                 // registered set of publications
 };
 
 }
diff --git a/src/comm.cpp b/src/comm.cpp
index 052de93793..5f846cf292 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -21,6 +21,7 @@
 #include "force.h"
 #include "pair.h"
 #include "modify.h"
+#include "neighbor.h"
 #include "fix.h"
 #include "compute.h"
 #include "domain.h"
diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp
index 330551aaed..47f60a3da6 100644
--- a/src/comm_brick.cpp
+++ b/src/comm_brick.cpp
@@ -19,23 +19,15 @@
 #include <cmath>
 #include <cstring>
 #include <cstdio>
-#include <cstdlib>
 #include "comm_brick.h"
-#include "comm_tiled.h"
-#include "universe.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "force.h"
 #include "pair.h"
 #include "domain.h"
 #include "neighbor.h"
-#include "group.h"
-#include "modify.h"
 #include "fix.h"
 #include "compute.h"
-#include "output.h"
 #include "dump.h"
-#include "math_extra.h"
 #include "error.h"
 #include "memory.h"
 
diff --git a/src/hashlittle.cpp b/src/hashlittle.cpp
index f612be9eeb..42109abd24 100644
--- a/src/hashlittle.cpp
+++ b/src/hashlittle.cpp
@@ -3,7 +3,7 @@
 // bob_jenkins@burtleburtle.net
 
 #include <cmath>
-#include <stddef.h>
+#include <cstddef>
 #include <stdint.h>
 
 // if the system defines the __BYTE_ORDER__ define,
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 320d89ed52..83a2f057ee 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -12,6 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
+#include <cmath>
 #include <cstring>
 #include <cstdlib>
 #include <cctype>

From 9c53a5ca3f1c756601b091a97ea5020a7187d2e5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 21:40:28 -0400
Subject: [PATCH 351/760] add first draft of a summary of the rules for include
 files

---
 doc/include-file-conventions.md | 125 ++++++++++++++++++++++++++++++++
 1 file changed, 125 insertions(+)
 create mode 100644 doc/include-file-conventions.md

diff --git a/doc/include-file-conventions.md b/doc/include-file-conventions.md
new file mode 100644
index 0000000000..5152051ba5
--- /dev/null
+++ b/doc/include-file-conventions.md
@@ -0,0 +1,125 @@
+# Outline of include file conventions in LAMMPS
+
+This purpose of this document is to provide a point of reference
+for LAMMPS developers and contributors as to what include files
+and definitions to put where into LAMMPS source.
+Last change 2019-06-27
+
+## Table of Contents
+
+  * [Motivation](#motivation)
+  * [Rules](#rules)
+  * [Tools](#tools)
+  * [Legacy Code](#legacy-code)
+
+## Motivation
+
+The conventions outlined in this document are supposed to help making
+maintenance of the LAMMPS software easier.  By trying to achieve
+consistency across files contributed by different developers, it will
+become easier to modify and adjust files by the code maintainers, and
+overall the chance for errors or portability issues will be reduced.
+Also the rules employed are supposed to minimize naming conflicts and
+simplify dependencies between files (and thus speed up compilation), as
+well as make otherwise hidden dependencies visible.
+
+## Rules
+
+Below are the various rules that are applied.  Not all a enforced
+strictly and automatically.  If there are no significant side effects,
+exceptions may be possible for cases, where a full compliance to the
+rules may require a large effort compared to the benefit.
+
+### Core Files Versus Package Files
+
+All rules listed below are most strictly observed for core LAMMPS files.
+Which are the files that are not part of a package and files of the
+packages MOLECULE, MANYBODY, KSPACE, and RIGID.  On the other end of
+the spectrum are USER packages and legacy packages that predate these
+rules and thus may not be fully compliant.  Also new contributions
+will be checked more closely, while existing code is incrementally
+adapted to the rules as time and required effort permits.
+
+### System Versus Local Header Files
+
+All system or library provided include files are included with angular
+brackets (examples: `#include <cstring>` or `#include <mpi.h>`) while
+include files provided with LAMMPS are included with double quotes
+(examples: `#include "pointers.h"` or `#include "compute_temp.h"`).
+
+For headers declaring functions of the C-library, the corresponding
+C++ versions should be included (examples: `#include <cstdlib>` or
+`#include <cctypes>`).  However, those are limited to those defined
+in the C++98 standard.  Some files thus must use the older style unless
+the minimum C++ standard requirement of LAMMPS is lifted to C++11 or
+even beyond (examples: `#include <stdint.h>` versus `#include <cstdint>`
+or `#include <inttypes.h>` versus `#include <cinttypes>`).
+
+### C++ Standard Compliance
+
+LAMMPS core files currently correspond to the C++98 standard. Files
+requiring C++11 or later are only permitted in (optional) packages
+and particularly packages that are not part of the list of commonly
+used packages like MOLECULE, KSPACE, MANYBODY, or RIGID.
+
+Also, LAMMPS uses the C-style stdio library for I/O instead of iostreams.
+Since using both at the same time can cause problems, iostreams should
+be avoided where possible.
+
+### Lean Header Files
+
+Header files will typically contain the definition of a (single) class.
+These header files should have as few include statements as possible.
+This is particularly important for classes that implement a "style" and
+thus use a macro of the kind `SomeStyle(some/name,SomeName)`. These will
+be all included in the auto-generated `"some_style.h"` files which will
+result in a high potential for direct or indirect symbol name clashes.
+
+In the ideal case, the header would only include one file defining the
+parent class. That would typically be either `#include "pointers.h"` for
+the `Pointers` class, or a header of a class derived from it like
+`#include "pair.h"` for the `Pair` class and so on.  Referenced to other
+classes inside the class should be make through pointers, for which forward
+declarations (inside the `LAMMPS_NS` or the new class'es namespace) can
+be employed.  The full definition will then be included into the corresponding
+implementation file.  In the given example from above, the header file
+would be called `some_name.h` and the implementation `some_name.cpp` (all
+lower case with underscores, while the class itself would be in camel case
+and no underscores, and the style name with lower case names separated by
+a forward slash).
+
+### Implementation Files
+
+In the implementation files (typically, those would have the same base name
+as the corresponding header with a .cpp extension instead of .h) include
+statments should follow the "include what you use" principle.
+
+### Special Cases and Exceptions
+
+#### pointers.h
+
+The `pointer.h` header file also includes `cstdio` and `lmptype.h`
+(and throught it `stdint.h`, `intttypes.h`, and `climits`).
+This means any header including `pointers.h` can assume that `FILE`,
+`NULL`, `INT_MAX` are defined.
+
+## Tools
+
+The [Include What You Use tool](https://include-what-you-use.org/)
+can be used to provide supporting information about compliance with
+the rules listed here.  There are some limitations and the IWWU tool
+may give incorrect advice.  The tools is activated by setting the
+CMake variable `CMAKE_CXX_INCLUDE_WHAT_YOU_USE` variable to the
+path of the `include-what-you-use` command.  When activated, the
+tool will be run after each compilation and provide suggestions for
+which include files should be added or removed.
+
+## Legacy Code
+
+A lot of code predates the application of the rules in this document,
+and those rules are a moving target as well.  So there is going to be
+significant chunks of code, that does not fully comply.  This applies
+for example to the USER-REAXC, or the USER-ATC package.  The LAMMPS
+developers are dedicated to make an effort to improve the compliance
+and welcome volunteers wanting to help with the process.
+

From 86a9e4fca24a7cefc832333a3ff75a057763e370 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 21:40:50 -0400
Subject: [PATCH 352/760] make body package compile again

---
 src/BODY/body_nparticle.cpp          | 1 +
 src/BODY/body_rounded_polygon.cpp    | 1 +
 src/BODY/body_rounded_polyhedron.cpp | 1 +
 3 files changed, 3 insertions(+)

diff --git a/src/BODY/body_nparticle.cpp b/src/BODY/body_nparticle.cpp
index 10529ad3af..21070107f5 100644
--- a/src/BODY/body_nparticle.cpp
+++ b/src/BODY/body_nparticle.cpp
@@ -13,6 +13,7 @@
 
 #include <cstdlib>
 #include "body_nparticle.h"
+#include "my_pool_chunk.h"
 #include "math_extra.h"
 #include "atom_vec_body.h"
 #include "atom.h"
diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp
index d352c789d7..f7741ada88 100644
--- a/src/BODY/body_rounded_polygon.cpp
+++ b/src/BODY/body_rounded_polygon.cpp
@@ -17,6 +17,7 @@
 
 #include <cstdlib>
 #include "body_rounded_polygon.h"
+#include "my_pool_chunk.h"
 #include "atom_vec_body.h"
 #include "atom.h"
 #include "force.h"
diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp
index 99a380a932..34d918f1f6 100644
--- a/src/BODY/body_rounded_polyhedron.cpp
+++ b/src/BODY/body_rounded_polyhedron.cpp
@@ -17,6 +17,7 @@
 
 #include <cstdlib>
 #include "body_rounded_polyhedron.h"
+#include "my_pool_chunk.h"
 #include "atom_vec_body.h"
 #include "atom.h"
 #include "force.h"

From 4ec3a508fc1731e5d6d3708005515ff0addace9f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 21:54:07 -0400
Subject: [PATCH 353/760] bulk removal of #include <cstdio> from header files

---
 src/CLASS2/angle_class2.h                    | 1 -
 src/CLASS2/bond_class2.h                     | 1 -
 src/CLASS2/dihedral_class2.h                 | 1 -
 src/CLASS2/improper_class2.h                 | 1 -
 src/GPU/pair_eam_gpu.h                       | 1 -
 src/KOKKOS/atom_vec_hybrid_kokkos.h          | 1 -
 src/KOKKOS/pair_eam_alloy_kokkos.h           | 1 -
 src/KOKKOS/pair_eam_fs_kokkos.h              | 1 -
 src/KOKKOS/pair_eam_kokkos.h                 | 1 -
 src/KOKKOS/pair_hybrid_kokkos.h              | 1 -
 src/KOKKOS/pair_reaxc_kokkos.h               | 1 -
 src/KOKKOS/pair_tersoff_kokkos.h             | 1 -
 src/KOKKOS/pair_tersoff_mod_kokkos.h         | 1 -
 src/KOKKOS/pair_tersoff_zbl_kokkos.h         | 1 -
 src/MANYBODY/fix_qeq_comb.h                  | 1 -
 src/MANYBODY/pair_eam.h                      | 1 -
 src/MANYBODY/pair_eim.h                      | 1 -
 src/MC/fix_atom_swap.h                       | 1 -
 src/MC/fix_gcmc.h                            | 1 -
 src/MISC/fix_deposit.h                       | 1 -
 src/MOLECULE/angle_charmm.h                  | 1 -
 src/MOLECULE/angle_cosine.h                  | 1 -
 src/MOLECULE/angle_cosine_delta.h            | 1 -
 src/MOLECULE/angle_cosine_periodic.h         | 1 -
 src/MOLECULE/angle_cosine_squared.h          | 1 -
 src/MOLECULE/angle_harmonic.h                | 1 -
 src/MOLECULE/angle_table.h                   | 1 -
 src/MOLECULE/bond_fene.h                     | 1 -
 src/MOLECULE/bond_fene_expand.h              | 1 -
 src/MOLECULE/bond_gromos.h                   | 1 -
 src/MOLECULE/bond_harmonic.h                 | 1 -
 src/MOLECULE/bond_morse.h                    | 1 -
 src/MOLECULE/bond_nonlinear.h                | 1 -
 src/MOLECULE/bond_quartic.h                  | 1 -
 src/MOLECULE/bond_table.h                    | 1 -
 src/MOLECULE/dihedral_charmm.h               | 1 -
 src/MOLECULE/dihedral_charmmfsw.h            | 1 -
 src/MOLECULE/dihedral_harmonic.h             | 1 -
 src/MOLECULE/dihedral_helix.h                | 1 -
 src/MOLECULE/dihedral_multi_harmonic.h       | 1 -
 src/MOLECULE/dihedral_opls.h                 | 1 -
 src/MOLECULE/improper_cvff.h                 | 1 -
 src/MOLECULE/improper_harmonic.h             | 1 -
 src/MOLECULE/improper_umbrella.h             | 1 -
 src/REPLICA/neb.h                            | 1 -
 src/SPIN/neb_spin.h                          | 1 -
 src/USER-CGDNA/mf_oxdna.h                    | 1 -
 src/USER-CGSDK/angle_sdk.h                   | 1 -
 src/USER-DIFFRACTION/fix_saed_vtk.h          | 1 -
 src/USER-INTEL/angle_charmm_intel.h          | 1 -
 src/USER-INTEL/angle_harmonic_intel.h        | 1 -
 src/USER-INTEL/bond_fene_intel.h             | 1 -
 src/USER-INTEL/bond_harmonic_intel.h         | 1 -
 src/USER-INTEL/improper_cvff_intel.h         | 1 -
 src/USER-INTEL/improper_harmonic_intel.h     | 1 -
 src/USER-INTEL/intel_simd.h                  | 1 -
 src/USER-INTEL/pair_eam_intel.h              | 1 -
 src/USER-MANIFOLD/manifold_thylakoid.h       | 1 -
 src/USER-MGPT/mgpt_readpot.h                 | 1 -
 src/USER-MGPT/pair_mgpt.h                    | 1 -
 src/USER-MISC/angle_cosine_shift.h           | 1 -
 src/USER-MISC/angle_cosine_shift_exp.h       | 1 -
 src/USER-MISC/angle_dipole.h                 | 1 -
 src/USER-MISC/angle_fourier.h                | 1 -
 src/USER-MISC/angle_fourier_simple.h         | 1 -
 src/USER-MISC/angle_quartic.h                | 1 -
 src/USER-MISC/bond_harmonic_shift.h          | 1 -
 src/USER-MISC/bond_harmonic_shift_cut.h      | 1 -
 src/USER-MISC/dihedral_cosine_shift_exp.h    | 1 -
 src/USER-MISC/dihedral_fourier.h             | 1 -
 src/USER-MISC/dihedral_nharmonic.h           | 1 -
 src/USER-MISC/dihedral_quadratic.h           | 1 -
 src/USER-MISC/dihedral_spherical.h           | 1 -
 src/USER-MISC/fix_ave_correlate_long.h       | 1 -
 src/USER-MISC/fix_srp.h                      | 1 -
 src/USER-MISC/improper_cossq.h               | 1 -
 src/USER-MISC/improper_distance.h            | 1 -
 src/USER-MISC/improper_fourier.h             | 1 -
 src/USER-MISC/improper_ring.h                | 1 -
 src/USER-MOFFF/angle_class2_p6.h             | 1 -
 src/USER-MOFFF/angle_cosine_buck6d.h         | 1 -
 src/USER-MOFFF/improper_inversion_harmonic.h | 1 -
 src/USER-REAXC/fix_reaxc_bonds.h             | 1 -
 src/bond_hybrid.h                            | 1 -
 src/bond_zero.h                              | 1 -
 src/citeme.cpp                               | 1 -
 src/comm_brick.cpp                           | 1 -
 src/comm_tiled.cpp                           | 5 +----
 src/comm_tiled.h                             | 1 +
 src/compute.cpp                              | 4 ----
 src/compute_adf.h                            | 1 -
 src/compute_rdf.h                            | 1 -
 src/dihedral_hybrid.h                        | 1 -
 src/dihedral_zero.h                          | 1 -
 src/fix_ave_atom.h                           | 1 -
 src/fix_ave_chunk.h                          | 1 -
 src/fix_ave_correlate.h                      | 1 -
 src/fix_ave_histo.h                          | 1 -
 src/fix_ave_histo_weight.h                   | 1 -
 src/fix_ave_time.h                           | 1 -
 src/fix_balance.h                            | 1 -
 src/fix_halt.h                               | 1 -
 src/fix_move.h                               | 1 -
 src/fix_print.h                              | 1 -
 src/fix_store.h                              | 1 -
 src/fix_tmd.h                                | 1 -
 src/force.h                                  | 1 -
 src/group.h                                  | 1 -
 src/image.h                                  | 1 -
 src/imbalance.h                              | 1 -
 src/improper_hybrid.h                        | 1 -
 src/improper_zero.h                          | 1 -
 src/input.h                                  | 1 -
 src/lammps.h                                 | 1 -
 src/modify.h                                 | 1 -
 src/pair_hybrid.h                            | 1 -
 src/read_data.h                              | 1 -
 src/read_dump.h                              | 1 -
 src/read_restart.h                           | 1 -
 src/universe.h                               | 1 -
 src/variable.h                               | 1 -
 src/write_coeff.h                            | 1 -
 src/write_data.h                             | 1 -
 src/write_restart.h                          | 1 -
 124 files changed, 2 insertions(+), 129 deletions(-)

diff --git a/src/CLASS2/angle_class2.h b/src/CLASS2/angle_class2.h
index 8444ada057..cc155747ac 100644
--- a/src/CLASS2/angle_class2.h
+++ b/src/CLASS2/angle_class2.h
@@ -20,7 +20,6 @@ AngleStyle(class2,AngleClass2)
 #ifndef LMP_ANGLE_CLASS2_H
 #define LMP_ANGLE_CLASS2_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/CLASS2/bond_class2.h b/src/CLASS2/bond_class2.h
index 89d930b548..f0fcc6825e 100644
--- a/src/CLASS2/bond_class2.h
+++ b/src/CLASS2/bond_class2.h
@@ -20,7 +20,6 @@ BondStyle(class2,BondClass2)
 #ifndef LMP_BOND_CLASS2_H
 #define LMP_BOND_CLASS2_H
 
-#include <cstdio>
 #include "bond.h"
 
 namespace LAMMPS_NS {
diff --git a/src/CLASS2/dihedral_class2.h b/src/CLASS2/dihedral_class2.h
index a4ea9e4bd9..32cd289137 100644
--- a/src/CLASS2/dihedral_class2.h
+++ b/src/CLASS2/dihedral_class2.h
@@ -20,7 +20,6 @@ DihedralStyle(class2,DihedralClass2)
 #ifndef LMP_DIHEDRAL_CLASS2_H
 #define LMP_DIHEDRAL_CLASS2_H
 
-#include <cstdio>
 #include "dihedral.h"
 
 namespace LAMMPS_NS {
diff --git a/src/CLASS2/improper_class2.h b/src/CLASS2/improper_class2.h
index 1cc3417731..cac805046a 100644
--- a/src/CLASS2/improper_class2.h
+++ b/src/CLASS2/improper_class2.h
@@ -20,7 +20,6 @@ ImproperStyle(class2,ImproperClass2)
 #ifndef LMP_IMPROPER_CLASS2_H
 #define LMP_IMPROPER_CLASS2_H
 
-#include <cstdio>
 #include "improper.h"
 
 namespace LAMMPS_NS {
diff --git a/src/GPU/pair_eam_gpu.h b/src/GPU/pair_eam_gpu.h
index 099529f3df..e4742a3bef 100644
--- a/src/GPU/pair_eam_gpu.h
+++ b/src/GPU/pair_eam_gpu.h
@@ -20,7 +20,6 @@ PairStyle(eam/gpu,PairEAMGPU)
 #ifndef LMP_PAIR_EAM_GPU_H
 #define LMP_PAIR_EAM_GPU_H
 
-#include <cstdio>
 #include "pair_eam.h"
 
 namespace LAMMPS_NS {
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h
index 1bbbd26319..4cfb186b17 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.h
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h
@@ -20,7 +20,6 @@ AtomStyle(hybrid/kk,AtomVecHybridKokkos)
 #ifndef LMP_ATOM_VEC_HYBRID_KOKKOS_H
 #define LMP_ATOM_VEC_HYBRID_KOKKOS_H
 
-#include <cstdio>
 #include "atom_vec_kokkos.h"
 #include "kokkos_type.h"
 
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h
index 6593ccae73..e1dd9ab47d 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.h
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.h
@@ -23,7 +23,6 @@ PairStyle(eam/alloy/kk/host,PairEAMAlloyKokkos<LMPHostType>)
 #ifndef LMP_PAIR_EAM_ALLOY_KOKKOS_H
 #define LMP_PAIR_EAM_ALLOY_KOKKOS_H
 
-#include <cstdio>
 #include "kokkos_base.h"
 #include "pair_kokkos.h"
 #include "pair_eam.h"
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h
index f75605ff6d..e93977869e 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.h
+++ b/src/KOKKOS/pair_eam_fs_kokkos.h
@@ -23,7 +23,6 @@ PairStyle(eam/fs/kk/host,PairEAMFSKokkos<LMPHostType>)
 #ifndef LMP_PAIR_EAM_FS_KOKKOS_H
 #define LMP_PAIR_EAM_FS_KOKKOS_H
 
-#include <cstdio>
 #include "kokkos_base.h"
 #include "pair_kokkos.h"
 #include "pair_eam.h"
diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h
index 4040eba858..3bf89c549a 100644
--- a/src/KOKKOS/pair_eam_kokkos.h
+++ b/src/KOKKOS/pair_eam_kokkos.h
@@ -23,7 +23,6 @@ PairStyle(eam/kk/host,PairEAMKokkos<LMPHostType>)
 #ifndef LMP_PAIR_EAM_KOKKOS_H
 #define LMP_PAIR_EAM_KOKKOS_H
 
-#include <cstdio>
 #include "kokkos_base.h"
 #include "pair_kokkos.h"
 #include "pair_eam.h"
diff --git a/src/KOKKOS/pair_hybrid_kokkos.h b/src/KOKKOS/pair_hybrid_kokkos.h
index 94e034f875..799354cf01 100644
--- a/src/KOKKOS/pair_hybrid_kokkos.h
+++ b/src/KOKKOS/pair_hybrid_kokkos.h
@@ -20,7 +20,6 @@ PairStyle(hybrid/kk,PairHybridKokkos)
 #ifndef LMP_PAIR_HYBRID_KOKKOS_H
 #define LMP_PAIR_HYBRID_KOKKOS_H
 
-#include <cstdio>
 #include "pair_hybrid.h"
 #include "pair_kokkos.h"
 #include "kokkos_type.h"
diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h
index 89dfc4d884..783ea33c4e 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.h
+++ b/src/KOKKOS/pair_reaxc_kokkos.h
@@ -23,7 +23,6 @@ PairStyle(reax/c/kk/host,PairReaxCKokkos<LMPHostType>)
 #ifndef LMP_PAIR_REAXC_KOKKOS_H
 #define LMP_PAIR_REAXC_KOKKOS_H
 
-#include <cstdio>
 #include "pair_kokkos.h"
 #include "pair_reaxc.h"
 #include "neigh_list_kokkos.h"
diff --git a/src/KOKKOS/pair_tersoff_kokkos.h b/src/KOKKOS/pair_tersoff_kokkos.h
index f73d4fe2d8..7d41fe2346 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.h
+++ b/src/KOKKOS/pair_tersoff_kokkos.h
@@ -23,7 +23,6 @@ PairStyle(tersoff/kk/host,PairTersoffKokkos<LMPHostType>)
 #ifndef LMP_PAIR_TERSOFF_KOKKOS_H
 #define LMP_PAIR_TERSOFF_KOKKOS_H
 
-#include <cstdio>
 #include "pair_kokkos.h"
 #include "pair_tersoff.h"
 #include "neigh_list_kokkos.h"
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.h b/src/KOKKOS/pair_tersoff_mod_kokkos.h
index d7c94ffc93..889e1eadfa 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.h
+++ b/src/KOKKOS/pair_tersoff_mod_kokkos.h
@@ -23,7 +23,6 @@ PairStyle(tersoff/mod/kk/host,PairTersoffMODKokkos<LMPHostType>)
 #ifndef LMP_PAIR_TERSOFF_MOD_KOKKOS_H
 #define LMP_PAIR_TERSOFF_MOD_KOKKOS_H
 
-#include <cstdio>
 #include "pair_kokkos.h"
 #include "pair_tersoff_mod.h"
 #include "neigh_list_kokkos.h"
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.h b/src/KOKKOS/pair_tersoff_zbl_kokkos.h
index 3af4e0d8eb..0c7fa2e963 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.h
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.h
@@ -23,7 +23,6 @@ PairStyle(tersoff/zbl/kk/host,PairTersoffZBLKokkos<LMPHostType>)
 #ifndef LMP_PAIR_TERSOFF_ZBL_KOKKOS_H
 #define LMP_PAIR_TERSOFF_ZBL_KOKKOS_H
 
-#include <cstdio>
 #include "pair_kokkos.h"
 #include "pair_tersoff_zbl.h"
 #include "neigh_list_kokkos.h"
diff --git a/src/MANYBODY/fix_qeq_comb.h b/src/MANYBODY/fix_qeq_comb.h
index dd4c9f7290..c3a0ac08f3 100644
--- a/src/MANYBODY/fix_qeq_comb.h
+++ b/src/MANYBODY/fix_qeq_comb.h
@@ -20,7 +20,6 @@ FixStyle(qeq/comb,FixQEQComb)
 #ifndef LMP_FIX_QEQ_COMB_H
 #define LMP_FIX_QEQ_COMB_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h
index 234552157b..8bcb44c347 100644
--- a/src/MANYBODY/pair_eam.h
+++ b/src/MANYBODY/pair_eam.h
@@ -20,7 +20,6 @@ PairStyle(eam,PairEAM)
 #ifndef LMP_PAIR_EAM_H
 #define LMP_PAIR_EAM_H
 
-#include <cstdio>
 #include "pair.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MANYBODY/pair_eim.h b/src/MANYBODY/pair_eim.h
index 50f9934c44..f9fb2d5a77 100644
--- a/src/MANYBODY/pair_eim.h
+++ b/src/MANYBODY/pair_eim.h
@@ -20,7 +20,6 @@ PairStyle(eim,PairEIM)
 #ifndef LMP_PAIR_EIM_H
 #define LMP_PAIR_EIM_H
 
-#include <cstdio>
 #include "pair.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h
index 19895704f1..a5ce89b16b 100644
--- a/src/MC/fix_atom_swap.h
+++ b/src/MC/fix_atom_swap.h
@@ -20,7 +20,6 @@ FixStyle(atom/swap,FixAtomSwap)
 #ifndef LMP_FIX_MCSWAP_H
 #define LMP_FIX_MCSWAP_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h
index 5d0b7aab8f..da4232d19b 100644
--- a/src/MC/fix_gcmc.h
+++ b/src/MC/fix_gcmc.h
@@ -20,7 +20,6 @@ FixStyle(gcmc,FixGCMC)
 #ifndef LMP_FIX_GCMC_H
 #define LMP_FIX_GCMC_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MISC/fix_deposit.h b/src/MISC/fix_deposit.h
index 38958b80e7..e3104c890d 100644
--- a/src/MISC/fix_deposit.h
+++ b/src/MISC/fix_deposit.h
@@ -20,7 +20,6 @@ FixStyle(deposit,FixDeposit)
 #ifndef LMP_FIX_DEPOSIT_H
 #define LMP_FIX_DEPOSIT_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/angle_charmm.h b/src/MOLECULE/angle_charmm.h
index 2228ad8732..444c833d37 100644
--- a/src/MOLECULE/angle_charmm.h
+++ b/src/MOLECULE/angle_charmm.h
@@ -20,7 +20,6 @@ AngleStyle(charmm,AngleCharmm)
 #ifndef LMP_ANGLE_CHARMM_H
 #define LMP_ANGLE_CHARMM_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/angle_cosine.h b/src/MOLECULE/angle_cosine.h
index f2406bc5dd..ca1f4178f8 100644
--- a/src/MOLECULE/angle_cosine.h
+++ b/src/MOLECULE/angle_cosine.h
@@ -20,7 +20,6 @@ AngleStyle(cosine,AngleCosine)
 #ifndef LMP_ANGLE_COSINE_H
 #define LMP_ANGLE_COSINE_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/angle_cosine_delta.h b/src/MOLECULE/angle_cosine_delta.h
index 1e19ecaf79..70b574b234 100644
--- a/src/MOLECULE/angle_cosine_delta.h
+++ b/src/MOLECULE/angle_cosine_delta.h
@@ -20,7 +20,6 @@ AngleStyle(cosine/delta,AngleCosineDelta)
 #ifndef LMP_ANGLE_COSINE_DELTA_H
 #define LMP_ANGLE_COSINE_DELTA_H
 
-#include <cstdio>
 #include "angle_cosine_squared.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/angle_cosine_periodic.h b/src/MOLECULE/angle_cosine_periodic.h
index e131e85101..f0188b6c17 100644
--- a/src/MOLECULE/angle_cosine_periodic.h
+++ b/src/MOLECULE/angle_cosine_periodic.h
@@ -20,7 +20,6 @@ AngleStyle(cosine/periodic, AngleCosinePeriodic)
 #ifndef LMP_ANGLE_PERIODIC_H
 #define LMP_ANGLE_PERIODIC_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/angle_cosine_squared.h b/src/MOLECULE/angle_cosine_squared.h
index 8e8c84c0f9..a19a923850 100644
--- a/src/MOLECULE/angle_cosine_squared.h
+++ b/src/MOLECULE/angle_cosine_squared.h
@@ -20,7 +20,6 @@ AngleStyle(cosine/squared,AngleCosineSquared)
 #ifndef LMP_ANGLE_COSINE_SQUARED_H
 #define LMP_ANGLE_COSINE_SQUARED_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/angle_harmonic.h b/src/MOLECULE/angle_harmonic.h
index e0c067653b..f371178d58 100644
--- a/src/MOLECULE/angle_harmonic.h
+++ b/src/MOLECULE/angle_harmonic.h
@@ -20,7 +20,6 @@ AngleStyle(harmonic,AngleHarmonic)
 #ifndef LMP_ANGLE_HARMONIC_H
 #define LMP_ANGLE_HARMONIC_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/angle_table.h b/src/MOLECULE/angle_table.h
index 0088ace39b..46633d28cc 100644
--- a/src/MOLECULE/angle_table.h
+++ b/src/MOLECULE/angle_table.h
@@ -20,7 +20,6 @@ AngleStyle(table,AngleTable)
 #ifndef LMP_ANGLE_TABLE_H
 #define LMP_ANGLE_TABLE_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/bond_fene.h b/src/MOLECULE/bond_fene.h
index 58cd6ce289..1963e3ca22 100644
--- a/src/MOLECULE/bond_fene.h
+++ b/src/MOLECULE/bond_fene.h
@@ -20,7 +20,6 @@ BondStyle(fene,BondFENE)
 #ifndef LMP_BOND_FENE_H
 #define LMP_BOND_FENE_H
 
-#include <cstdio>
 #include "bond.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/bond_fene_expand.h b/src/MOLECULE/bond_fene_expand.h
index cb316ac5f2..8cfc17dc68 100644
--- a/src/MOLECULE/bond_fene_expand.h
+++ b/src/MOLECULE/bond_fene_expand.h
@@ -20,7 +20,6 @@ BondStyle(fene/expand,BondFENEExpand)
 #ifndef LMP_BOND_FENE_EXPAND_H
 #define LMP_BOND_FENE_EXPAND_H
 
-#include <cstdio>
 #include "bond.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/bond_gromos.h b/src/MOLECULE/bond_gromos.h
index c26ad64b3d..966b914437 100644
--- a/src/MOLECULE/bond_gromos.h
+++ b/src/MOLECULE/bond_gromos.h
@@ -20,7 +20,6 @@ BondStyle(gromos,BondGromos)
 #ifndef LMP_BOND_GROMOS_H
 #define LMP_BOND_GROMOS_H
 
-#include <cstdio>
 #include "bond.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/bond_harmonic.h b/src/MOLECULE/bond_harmonic.h
index 5c692b2a8e..576e63629b 100644
--- a/src/MOLECULE/bond_harmonic.h
+++ b/src/MOLECULE/bond_harmonic.h
@@ -20,7 +20,6 @@ BondStyle(harmonic,BondHarmonic)
 #ifndef LMP_BOND_HARMONIC_H
 #define LMP_BOND_HARMONIC_H
 
-#include <cstdio>
 #include "bond.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/bond_morse.h b/src/MOLECULE/bond_morse.h
index c4d60bc217..030a94a8da 100644
--- a/src/MOLECULE/bond_morse.h
+++ b/src/MOLECULE/bond_morse.h
@@ -20,7 +20,6 @@ BondStyle(morse,BondMorse)
 #ifndef LMP_BOND_MORSE_H
 #define LMP_BOND_MORSE_H
 
-#include <cstdio>
 #include "bond.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/bond_nonlinear.h b/src/MOLECULE/bond_nonlinear.h
index 175421264b..7782b93778 100644
--- a/src/MOLECULE/bond_nonlinear.h
+++ b/src/MOLECULE/bond_nonlinear.h
@@ -20,7 +20,6 @@ BondStyle(nonlinear,BondNonlinear)
 #ifndef LMP_BOND_NONLINEAR_H
 #define LMP_BOND_NONLINEAR_H
 
-#include <cstdio>
 #include "bond.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/bond_quartic.h b/src/MOLECULE/bond_quartic.h
index 2aaa76e2c3..60ccf307b9 100644
--- a/src/MOLECULE/bond_quartic.h
+++ b/src/MOLECULE/bond_quartic.h
@@ -20,7 +20,6 @@ BondStyle(quartic,BondQuartic)
 #ifndef LMP_BOND_QUARTIC_H
 #define LMP_BOND_QUARTIC_H
 
-#include <cstdio>
 #include "bond.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/bond_table.h b/src/MOLECULE/bond_table.h
index 5766239167..3db3ade3ab 100644
--- a/src/MOLECULE/bond_table.h
+++ b/src/MOLECULE/bond_table.h
@@ -20,7 +20,6 @@ BondStyle(table,BondTable)
 #ifndef LMP_BOND_TABLE_H
 #define LMP_BOND_TABLE_H
 
-#include <cstdio>
 #include "bond.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/dihedral_charmm.h b/src/MOLECULE/dihedral_charmm.h
index 8f51b398db..4be3925dad 100644
--- a/src/MOLECULE/dihedral_charmm.h
+++ b/src/MOLECULE/dihedral_charmm.h
@@ -20,7 +20,6 @@ DihedralStyle(charmm,DihedralCharmm)
 #ifndef LMP_DIHEDRAL_CHARMM_H
 #define LMP_DIHEDRAL_CHARMM_H
 
-#include <cstdio>
 #include "dihedral.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/dihedral_charmmfsw.h b/src/MOLECULE/dihedral_charmmfsw.h
index dd31067a8d..b33250004b 100644
--- a/src/MOLECULE/dihedral_charmmfsw.h
+++ b/src/MOLECULE/dihedral_charmmfsw.h
@@ -20,7 +20,6 @@ DihedralStyle(charmmfsw,DihedralCharmmfsw)
 #ifndef LMP_DIHEDRAL_CHARMMFSW_H
 #define LMP_DIHEDRAL_CHARMMFSW_H
 
-#include <cstdio>
 #include "dihedral.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/dihedral_harmonic.h b/src/MOLECULE/dihedral_harmonic.h
index 2031261256..938e59918b 100644
--- a/src/MOLECULE/dihedral_harmonic.h
+++ b/src/MOLECULE/dihedral_harmonic.h
@@ -20,7 +20,6 @@ DihedralStyle(harmonic,DihedralHarmonic)
 #ifndef LMP_DIHEDRAL_HARMONIC_H
 #define LMP_DIHEDRAL_HARMONIC_H
 
-#include <cstdio>
 #include "dihedral.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/dihedral_helix.h b/src/MOLECULE/dihedral_helix.h
index 745ab84115..0213c59e8a 100644
--- a/src/MOLECULE/dihedral_helix.h
+++ b/src/MOLECULE/dihedral_helix.h
@@ -20,7 +20,6 @@ DihedralStyle(helix,DihedralHelix)
 #ifndef LMP_DIHEDRAL_HELIX_H
 #define LMP_DIHEDRAL_HELIX_H
 
-#include <cstdio>
 #include "dihedral.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/dihedral_multi_harmonic.h b/src/MOLECULE/dihedral_multi_harmonic.h
index 32f17e75ae..bb3d7183f7 100644
--- a/src/MOLECULE/dihedral_multi_harmonic.h
+++ b/src/MOLECULE/dihedral_multi_harmonic.h
@@ -20,7 +20,6 @@ DihedralStyle(multi/harmonic,DihedralMultiHarmonic)
 #ifndef LMP_DIHEDRAL_MULTI_HARMONIC_H
 #define LMP_DIHEDRAL_MULTI_HARMONIC_H
 
-#include <cstdio>
 #include "dihedral.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/dihedral_opls.h b/src/MOLECULE/dihedral_opls.h
index c1e64ada1e..01878173cd 100644
--- a/src/MOLECULE/dihedral_opls.h
+++ b/src/MOLECULE/dihedral_opls.h
@@ -20,7 +20,6 @@ DihedralStyle(opls,DihedralOPLS)
 #ifndef LMP_DIHEDRAL_OPLS_H
 #define LMP_DIHEDRAL_OPLS_H
 
-#include <cstdio>
 #include "dihedral.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/improper_cvff.h b/src/MOLECULE/improper_cvff.h
index d4c30cc2ee..055d2ca9b8 100644
--- a/src/MOLECULE/improper_cvff.h
+++ b/src/MOLECULE/improper_cvff.h
@@ -20,7 +20,6 @@ ImproperStyle(cvff,ImproperCvff)
 #ifndef LMP_IMPROPER_CVFF_H
 #define LMP_IMPROPER_CVFF_H
 
-#include <cstdio>
 #include "improper.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/improper_harmonic.h b/src/MOLECULE/improper_harmonic.h
index fbbb8d33d6..5949c6911e 100644
--- a/src/MOLECULE/improper_harmonic.h
+++ b/src/MOLECULE/improper_harmonic.h
@@ -20,7 +20,6 @@ ImproperStyle(harmonic,ImproperHarmonic)
 #ifndef LMP_IMPROPER_HARMONIC_H
 #define LMP_IMPROPER_HARMONIC_H
 
-#include <cstdio>
 #include "improper.h"
 
 namespace LAMMPS_NS {
diff --git a/src/MOLECULE/improper_umbrella.h b/src/MOLECULE/improper_umbrella.h
index dc2262d01c..da9d6c8f4b 100644
--- a/src/MOLECULE/improper_umbrella.h
+++ b/src/MOLECULE/improper_umbrella.h
@@ -20,7 +20,6 @@ ImproperStyle(umbrella,ImproperUmbrella)
 #ifndef LMP_IMPROPER_UMBRELLA_H
 #define LMP_IMPROPER_UMBRELLA_H
 
-#include <cstdio>
 #include "improper.h"
 
 namespace LAMMPS_NS {
diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h
index f585a0c8a7..b53992711c 100644
--- a/src/REPLICA/neb.h
+++ b/src/REPLICA/neb.h
@@ -20,7 +20,6 @@ CommandStyle(neb,NEB)
 #ifndef LMP_NEB_H
 #define LMP_NEB_H
 
-#include <cstdio>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/SPIN/neb_spin.h b/src/SPIN/neb_spin.h
index c128eaffa4..568eca0957 100644
--- a/src/SPIN/neb_spin.h
+++ b/src/SPIN/neb_spin.h
@@ -20,7 +20,6 @@ CommandStyle(neb/spin,NEBSpin)
 #ifndef LMP_NEB_SPIN_H
 #define LMP_NEB_SPIN_H
 
-#include <cstdio>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-CGDNA/mf_oxdna.h b/src/USER-CGDNA/mf_oxdna.h
index c63a37cde2..e4ed1bbd03 100644
--- a/src/USER-CGDNA/mf_oxdna.h
+++ b/src/USER-CGDNA/mf_oxdna.h
@@ -14,7 +14,6 @@
 #ifndef MF_OXDNA_H
 #define MF_OXDNA_H
 
-#include <cstdio>
 #include "math_extra.h"
 
 namespace MFOxdna {
diff --git a/src/USER-CGSDK/angle_sdk.h b/src/USER-CGSDK/angle_sdk.h
index 293004ad4d..2e94b44470 100644
--- a/src/USER-CGSDK/angle_sdk.h
+++ b/src/USER-CGSDK/angle_sdk.h
@@ -20,7 +20,6 @@ AngleStyle(sdk,AngleSDK)
 #ifndef LMP_ANGLE_SDK_H
 #define LMP_ANGLE_SDK_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.h b/src/USER-DIFFRACTION/fix_saed_vtk.h
index 2fc09c781c..94abbf0194 100644
--- a/src/USER-DIFFRACTION/fix_saed_vtk.h
+++ b/src/USER-DIFFRACTION/fix_saed_vtk.h
@@ -20,7 +20,6 @@ FixStyle(saed/vtk,FixSAEDVTK)
 #ifndef LMP_FIX_SAED_VTK_H
 #define LMP_FIX_SAED_VTK_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-INTEL/angle_charmm_intel.h b/src/USER-INTEL/angle_charmm_intel.h
index 5d173ee6a9..155ecfaff9 100644
--- a/src/USER-INTEL/angle_charmm_intel.h
+++ b/src/USER-INTEL/angle_charmm_intel.h
@@ -24,7 +24,6 @@ AngleStyle(charmm/intel,AngleCharmmIntel)
 #ifndef LMP_ANGLE_CHARMM_INTEL_H
 #define LMP_ANGLE_CHARMM_INTEL_H
 
-#include <cstdio>
 #include "angle_charmm.h"
 #include "fix_intel.h"
 
diff --git a/src/USER-INTEL/angle_harmonic_intel.h b/src/USER-INTEL/angle_harmonic_intel.h
index e7768542a1..c00292f7ce 100644
--- a/src/USER-INTEL/angle_harmonic_intel.h
+++ b/src/USER-INTEL/angle_harmonic_intel.h
@@ -24,7 +24,6 @@ AngleStyle(harmonic/intel,AngleHarmonicIntel)
 #ifndef LMP_ANGLE_HARMONIC_INTEL_H
 #define LMP_ANGLE_HARMONIC_INTEL_H
 
-#include <cstdio>
 #include "angle_harmonic.h"
 #include "fix_intel.h"
 
diff --git a/src/USER-INTEL/bond_fene_intel.h b/src/USER-INTEL/bond_fene_intel.h
index afe3b85470..58fcdb8669 100644
--- a/src/USER-INTEL/bond_fene_intel.h
+++ b/src/USER-INTEL/bond_fene_intel.h
@@ -24,7 +24,6 @@ BondStyle(fene/intel,BondFENEIntel)
 #ifndef LMP_BOND_FENE_INTEL_H
 #define LMP_BOND_FENE_INTEL_H
 
-#include <cstdio>
 #include "bond_fene.h"
 #include "fix_intel.h"
 
diff --git a/src/USER-INTEL/bond_harmonic_intel.h b/src/USER-INTEL/bond_harmonic_intel.h
index b86a560d6e..3c1d050a3b 100644
--- a/src/USER-INTEL/bond_harmonic_intel.h
+++ b/src/USER-INTEL/bond_harmonic_intel.h
@@ -24,7 +24,6 @@ BondStyle(harmonic/intel,BondHarmonicIntel)
 #ifndef LMP_BOND_HARMONIC_INTEL_H
 #define LMP_BOND_HARMONIC_INTEL_H
 
-#include <cstdio>
 #include "bond_harmonic.h"
 #include "fix_intel.h"
 
diff --git a/src/USER-INTEL/improper_cvff_intel.h b/src/USER-INTEL/improper_cvff_intel.h
index e815fa75c9..812b49d50c 100644
--- a/src/USER-INTEL/improper_cvff_intel.h
+++ b/src/USER-INTEL/improper_cvff_intel.h
@@ -24,7 +24,6 @@ ImproperStyle(cvff/intel,ImproperCvffIntel)
 #ifndef LMP_IMPROPER_CVFF_INTEL_H
 #define LMP_IMPROPER_CVFF_INTEL_H
 
-#include <cstdio>
 #include "improper_cvff.h"
 #include "fix_intel.h"
 
diff --git a/src/USER-INTEL/improper_harmonic_intel.h b/src/USER-INTEL/improper_harmonic_intel.h
index ce38e8fc31..6d7c829961 100644
--- a/src/USER-INTEL/improper_harmonic_intel.h
+++ b/src/USER-INTEL/improper_harmonic_intel.h
@@ -24,7 +24,6 @@ ImproperStyle(harmonic/intel,ImproperHarmonicIntel)
 #ifndef LMP_IMPROPER_HARMONIC_INTEL_H
 #define LMP_IMPROPER_HARMONIC_INTEL_H
 
-#include <cstdio>
 #include "improper_harmonic.h"
 #include "fix_intel.h"
 
diff --git a/src/USER-INTEL/intel_simd.h b/src/USER-INTEL/intel_simd.h
index 75fc9828b9..9022f439c4 100644
--- a/src/USER-INTEL/intel_simd.h
+++ b/src/USER-INTEL/intel_simd.h
@@ -29,7 +29,6 @@ authors for more details.
 #ifndef INTEL_SIMD_H
 #define INTEL_SIMD_H
 
-#include <cstdio>
 #include "intel_preprocess.h"
 #include "immintrin.h"
 
diff --git a/src/USER-INTEL/pair_eam_intel.h b/src/USER-INTEL/pair_eam_intel.h
index 83b1fbf6a1..a9590f6b3d 100644
--- a/src/USER-INTEL/pair_eam_intel.h
+++ b/src/USER-INTEL/pair_eam_intel.h
@@ -20,7 +20,6 @@ PairStyle(eam/intel,PairEAMIntel)
 #ifndef LMP_PAIR_EAM_INTEL_H
 #define LMP_PAIR_EAM_INTEL_H
 
-#include <cstdio>
 #include "pair_eam.h"
 #include "fix_intel.h"
 
diff --git a/src/USER-MANIFOLD/manifold_thylakoid.h b/src/USER-MANIFOLD/manifold_thylakoid.h
index 5e5d3b9c41..d8ebe2e94f 100644
--- a/src/USER-MANIFOLD/manifold_thylakoid.h
+++ b/src/USER-MANIFOLD/manifold_thylakoid.h
@@ -3,7 +3,6 @@
 
 #include "manifold.h"
 #include <vector>
-#include <cstdio>
 
 #include "manifold_thylakoid_shared.h"
 
diff --git a/src/USER-MGPT/mgpt_readpot.h b/src/USER-MGPT/mgpt_readpot.h
index c19ea40774..62f66883b6 100644
--- a/src/USER-MGPT/mgpt_readpot.h
+++ b/src/USER-MGPT/mgpt_readpot.h
@@ -19,7 +19,6 @@
 #ifndef READPOT__
 #define READPOT__
 
-#include <cstdio>
 
 #include "mgpt_splinetab.h"
 
diff --git a/src/USER-MGPT/pair_mgpt.h b/src/USER-MGPT/pair_mgpt.h
index 94c66fb603..70b36364b1 100644
--- a/src/USER-MGPT/pair_mgpt.h
+++ b/src/USER-MGPT/pair_mgpt.h
@@ -32,7 +32,6 @@ PairStyle(mgpt,PairMGPT)
 
 #include <new>
 #include <cmath>
-#include <cstdio>
 #include <cassert>
 
 #include "pair.h"
diff --git a/src/USER-MISC/angle_cosine_shift.h b/src/USER-MISC/angle_cosine_shift.h
index 030709a0e2..febabcc090 100644
--- a/src/USER-MISC/angle_cosine_shift.h
+++ b/src/USER-MISC/angle_cosine_shift.h
@@ -20,7 +20,6 @@ AngleStyle(cosine/shift,AngleCosineShift)
 #ifndef LMP_ANGLE_COSINE_SHIFT_H
 #define LMP_ANGLE_COSINE_SHIFT_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/angle_cosine_shift_exp.h b/src/USER-MISC/angle_cosine_shift_exp.h
index 8b8e389380..9614ddcc19 100644
--- a/src/USER-MISC/angle_cosine_shift_exp.h
+++ b/src/USER-MISC/angle_cosine_shift_exp.h
@@ -18,7 +18,6 @@ AngleStyle(cosine/shift/exp,AngleCosineShiftExp)
 #ifndef LMP_ANGLE_COSINE_SHIFT_EXP_H
 #define LMP_ANGLE_COSINE_SHIFT_EXP_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/angle_dipole.h b/src/USER-MISC/angle_dipole.h
index 6c5dccb803..187822d0d4 100644
--- a/src/USER-MISC/angle_dipole.h
+++ b/src/USER-MISC/angle_dipole.h
@@ -20,7 +20,6 @@ AngleStyle(dipole,AngleDipole)
 #ifndef LMP_ANGLE_DIPOLE_H
 #define LMP_ANGLE_DIPOLE_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/angle_fourier.h b/src/USER-MISC/angle_fourier.h
index 14b4eedf57..53eeea98da 100644
--- a/src/USER-MISC/angle_fourier.h
+++ b/src/USER-MISC/angle_fourier.h
@@ -20,7 +20,6 @@ AngleStyle(fourier,AngleFourier)
 #ifndef ANGLE_FOURIER_H
 #define ANGLE_FOURIER_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/angle_fourier_simple.h b/src/USER-MISC/angle_fourier_simple.h
index 3a7bd37750..df2253317f 100644
--- a/src/USER-MISC/angle_fourier_simple.h
+++ b/src/USER-MISC/angle_fourier_simple.h
@@ -20,7 +20,6 @@ AngleStyle(fourier/simple,AngleFourierSimple)
 #ifndef ANGLE_FOURIER_SIMPLE_H
 #define ANGLE_FOURIER_SIMPLE_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/angle_quartic.h b/src/USER-MISC/angle_quartic.h
index 7043cab064..b916a5f89f 100644
--- a/src/USER-MISC/angle_quartic.h
+++ b/src/USER-MISC/angle_quartic.h
@@ -20,7 +20,6 @@ AngleStyle(quartic,AngleQuartic)
 #ifndef LMP_ANGLE_QUARTIC_H
 #define LMP_ANGLE_QUARTIC_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/bond_harmonic_shift.h b/src/USER-MISC/bond_harmonic_shift.h
index ff0d358243..b77cefb4af 100644
--- a/src/USER-MISC/bond_harmonic_shift.h
+++ b/src/USER-MISC/bond_harmonic_shift.h
@@ -20,7 +20,6 @@ BondStyle(harmonic/shift,BondHarmonicShift)
 #ifndef LMP_BOND_HARMONIC_SHIFT_H
 #define LMP_BOND_HARMONIC_SHIFT_H
 
-#include <cstdio>
 #include "bond.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/bond_harmonic_shift_cut.h b/src/USER-MISC/bond_harmonic_shift_cut.h
index 5db76d51aa..ad2bcd61ad 100644
--- a/src/USER-MISC/bond_harmonic_shift_cut.h
+++ b/src/USER-MISC/bond_harmonic_shift_cut.h
@@ -20,7 +20,6 @@ BondStyle(harmonic/shift/cut,BondHarmonicShiftCut)
 #ifndef LMP_BOND_HARMONIC_SHIFT_CUT_H
 #define LMP_BOND_HARMONIC_SHIFT_CUT_H
 
-#include <cstdio>
 #include "bond.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/dihedral_cosine_shift_exp.h b/src/USER-MISC/dihedral_cosine_shift_exp.h
index fc4be5049b..4d180f42de 100644
--- a/src/USER-MISC/dihedral_cosine_shift_exp.h
+++ b/src/USER-MISC/dihedral_cosine_shift_exp.h
@@ -20,7 +20,6 @@ DihedralStyle(cosine/shift/exp,DihedralCosineShiftExp)
 #ifndef LMP_DIHEDRAL_COSINE_SHIFT_EXP_H
 #define LMP_DIHEDRAL_COSINE_SHIFT_EXP_H
 
-#include <cstdio>
 #include "dihedral.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/dihedral_fourier.h b/src/USER-MISC/dihedral_fourier.h
index c1ed843c34..8b6291fc4c 100644
--- a/src/USER-MISC/dihedral_fourier.h
+++ b/src/USER-MISC/dihedral_fourier.h
@@ -20,7 +20,6 @@ DihedralStyle(fourier,DihedralFourier)
 #ifndef LMP_DIHEDRAL_FOURIER_H
 #define LMP_DIHEDRAL_FOURIER_H
 
-#include <cstdio>
 #include "dihedral.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/dihedral_nharmonic.h b/src/USER-MISC/dihedral_nharmonic.h
index 7c6a35b200..6fd1da3b8b 100644
--- a/src/USER-MISC/dihedral_nharmonic.h
+++ b/src/USER-MISC/dihedral_nharmonic.h
@@ -20,7 +20,6 @@ DihedralStyle(nharmonic,DihedralNHarmonic)
 #ifndef DIHEDRAL_NHARMONIC_H
 #define DIHEDRAL_NHARMONIC_H
 
-#include <cstdio>
 #include "dihedral.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/dihedral_quadratic.h b/src/USER-MISC/dihedral_quadratic.h
index edc29c3cf8..0b99cbc4f7 100644
--- a/src/USER-MISC/dihedral_quadratic.h
+++ b/src/USER-MISC/dihedral_quadratic.h
@@ -20,7 +20,6 @@ DihedralStyle(quadratic,DihedralQuadratic)
 #ifndef LMP_DIHEDRAL_QUADRATIC_H
 #define LMP_DIHEDRAL_QUADRATIC_H
 
-#include <cstdio>
 #include "dihedral.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/dihedral_spherical.h b/src/USER-MISC/dihedral_spherical.h
index ae0ece189a..472db36f33 100644
--- a/src/USER-MISC/dihedral_spherical.h
+++ b/src/USER-MISC/dihedral_spherical.h
@@ -20,7 +20,6 @@ DihedralStyle(spherical,DihedralSpherical)
 #ifndef LMP_DIHEDRAL_SPHERICAL_H
 #define LMP_DIHEDRAL_SPHERICAL_H
 
-#include <cstdio>
 #include "dihedral.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/fix_ave_correlate_long.h b/src/USER-MISC/fix_ave_correlate_long.h
index 548a0e7183..a0c5863e99 100644
--- a/src/USER-MISC/fix_ave_correlate_long.h
+++ b/src/USER-MISC/fix_ave_correlate_long.h
@@ -20,7 +20,6 @@ FixStyle(ave/correlate/long,FixAveCorrelateLong)
 #ifndef LMP_FIX_AVE_CORRELATE_LONG_H
 #define LMP_FIX_AVE_CORRELATE_LONG_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/fix_srp.h b/src/USER-MISC/fix_srp.h
index 7dbf044bda..f8343df8a6 100644
--- a/src/USER-MISC/fix_srp.h
+++ b/src/USER-MISC/fix_srp.h
@@ -20,7 +20,6 @@ FixStyle(SRP,FixSRP)
 #ifndef LMP_FIX_SRP_H
 #define LMP_FIX_SRP_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/improper_cossq.h b/src/USER-MISC/improper_cossq.h
index ea880adfaf..9e430bfa1a 100644
--- a/src/USER-MISC/improper_cossq.h
+++ b/src/USER-MISC/improper_cossq.h
@@ -20,7 +20,6 @@ ImproperStyle(cossq,ImproperCossq)
 #ifndef LMP_IMPROPER_COSSQ_H
 #define LMP_IMPROPER_COSSQ_H
 
-#include <cstdio>
 #include "improper.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/improper_distance.h b/src/USER-MISC/improper_distance.h
index 57e4d671e9..d7575c3585 100644
--- a/src/USER-MISC/improper_distance.h
+++ b/src/USER-MISC/improper_distance.h
@@ -20,7 +20,6 @@ ImproperStyle(distance,ImproperDistance)
 #ifndef LMP_IMPROPER_DISTANCE_H
 #define LMP_IMPROPER_DISTANCE_H
 
-#include <cstdio>
 #include "improper.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/improper_fourier.h b/src/USER-MISC/improper_fourier.h
index 0525c45494..91dfacfd8e 100644
--- a/src/USER-MISC/improper_fourier.h
+++ b/src/USER-MISC/improper_fourier.h
@@ -20,7 +20,6 @@ ImproperStyle(fourier,ImproperFourier)
 #ifndef LMP_IMPROPER_FOURIER_H
 #define LMP_IMPROPER_FOURIER_H
 
-#include <cstdio>
 #include "improper.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MISC/improper_ring.h b/src/USER-MISC/improper_ring.h
index c31329816f..7c53c6f59f 100644
--- a/src/USER-MISC/improper_ring.h
+++ b/src/USER-MISC/improper_ring.h
@@ -20,7 +20,6 @@ ImproperStyle(ring,ImproperRing)
 #ifndef LMP_IMPROPER_RING_H
 #define LMP_IMPROPER_RING_H
 
-#include <cstdio>
 #include "improper.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MOFFF/angle_class2_p6.h b/src/USER-MOFFF/angle_class2_p6.h
index b583a45b19..f2f324c0c6 100644
--- a/src/USER-MOFFF/angle_class2_p6.h
+++ b/src/USER-MOFFF/angle_class2_p6.h
@@ -20,7 +20,6 @@ AngleStyle(class2/p6,AngleClass2P6)
 #ifndef LMP_ANGLE_CLASS2_P6_H
 #define LMP_ANGLE_CLASS2_P6_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MOFFF/angle_cosine_buck6d.h b/src/USER-MOFFF/angle_cosine_buck6d.h
index 689b1634e0..1d0df10228 100644
--- a/src/USER-MOFFF/angle_cosine_buck6d.h
+++ b/src/USER-MOFFF/angle_cosine_buck6d.h
@@ -20,7 +20,6 @@ AngleStyle(cosine/buck6d, AngleCosineBuck6d)
 #ifndef LMP_ANGLE_COSINE_BUCK6D_H
 #define LMP_ANGLE_COSINE_BUCK6D_H
 
-#include <cstdio>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-MOFFF/improper_inversion_harmonic.h b/src/USER-MOFFF/improper_inversion_harmonic.h
index 201c9e358d..206b40aebf 100644
--- a/src/USER-MOFFF/improper_inversion_harmonic.h
+++ b/src/USER-MOFFF/improper_inversion_harmonic.h
@@ -20,7 +20,6 @@ ImproperStyle(inversion/harmonic,ImproperInversionHarmonic)
 #ifndef LMP_IMPROPER_INVERSION_HARMONIC_H
 #define LMP_IMPROPER_INVERSION_HARMONIC_H
 
-#include <cstdio>
 #include "improper.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-REAXC/fix_reaxc_bonds.h b/src/USER-REAXC/fix_reaxc_bonds.h
index d72f5446b5..60f41beb02 100644
--- a/src/USER-REAXC/fix_reaxc_bonds.h
+++ b/src/USER-REAXC/fix_reaxc_bonds.h
@@ -20,7 +20,6 @@ FixStyle(reax/c/bonds,FixReaxCBonds)
 #ifndef LMP_FIX_REAXC_BONDS_H
 #define LMP_FIX_REAXC_BONDS_H
 
-#include <cstdio>
 #include "fix.h"
 #include "pointers.h"
 
diff --git a/src/bond_hybrid.h b/src/bond_hybrid.h
index e51d467ac1..19e4debfed 100644
--- a/src/bond_hybrid.h
+++ b/src/bond_hybrid.h
@@ -20,7 +20,6 @@ BondStyle(hybrid,BondHybrid)
 #ifndef LMP_BOND_HYBRID_H
 #define LMP_BOND_HYBRID_H
 
-#include <cstdio>
 #include "bond.h"
 
 namespace LAMMPS_NS {
diff --git a/src/bond_zero.h b/src/bond_zero.h
index 9443ff0784..7cbd2b9a96 100644
--- a/src/bond_zero.h
+++ b/src/bond_zero.h
@@ -20,7 +20,6 @@ BondStyle(zero,BondZero)
 #ifndef LMP_BOND_ZERO_H
 #define LMP_BOND_ZERO_H
 
-#include <cstdio>
 #include "bond.h"
 
 namespace LAMMPS_NS {
diff --git a/src/citeme.cpp b/src/citeme.cpp
index 24896b448c..c8745891cf 100644
--- a/src/citeme.cpp
+++ b/src/citeme.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
 #include "citeme.h"
 #include "universe.h"
 
diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp
index 47f60a3da6..dcf30807f5 100644
--- a/src/comm_brick.cpp
+++ b/src/comm_brick.cpp
@@ -18,7 +18,6 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdio>
 #include "comm_brick.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index d1d625445a..a85520ed45 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -11,19 +11,16 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <cmath>
 #include <cstring>
 #include "comm_tiled.h"
-#include "comm_brick.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
-#include "force.h"
 #include "pair.h"
 #include "neighbor.h"
-#include "modify.h"
 #include "fix.h"
 #include "compute.h"
-#include "output.h"
 #include "dump.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/comm_tiled.h b/src/comm_tiled.h
index 13ecbc4b01..5a9beb28f7 100644
--- a/src/comm_tiled.h
+++ b/src/comm_tiled.h
@@ -14,6 +14,7 @@
 #ifndef LMP_COMM_TILED_H
 #define LMP_COMM_TILED_H
 
+#include <mpi.h>
 #include "comm.h"
 
 namespace LAMMPS_NS {
diff --git a/src/compute.cpp b/src/compute.cpp
index 207f825ec8..8ff8487104 100644
--- a/src/compute.cpp
+++ b/src/compute.cpp
@@ -11,15 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <cstdlib>
 #include <cstring>
 #include <cctype>
 #include "compute.h"
-#include "atom.h"
 #include "domain.h"
 #include "force.h"
-#include "comm.h"
 #include "group.h"
 #include "modify.h"
 #include "fix.h"
diff --git a/src/compute_adf.h b/src/compute_adf.h
index a7983b7173..f768013207 100644
--- a/src/compute_adf.h
+++ b/src/compute_adf.h
@@ -20,7 +20,6 @@ ComputeStyle(adf,ComputeADF)
 #ifndef LMP_COMPUTE_ADF_H
 #define LMP_COMPUTE_ADF_H
 
-#include <cstdio>
 #include "compute.h"
 
 namespace LAMMPS_NS {
diff --git a/src/compute_rdf.h b/src/compute_rdf.h
index 52a93a38dd..85f6ce6ad2 100644
--- a/src/compute_rdf.h
+++ b/src/compute_rdf.h
@@ -20,7 +20,6 @@ ComputeStyle(rdf,ComputeRDF)
 #ifndef LMP_COMPUTE_RDF_H
 #define LMP_COMPUTE_RDF_H
 
-#include <cstdio>
 #include "compute.h"
 
 namespace LAMMPS_NS {
diff --git a/src/dihedral_hybrid.h b/src/dihedral_hybrid.h
index 0839fdfc61..2804060af4 100644
--- a/src/dihedral_hybrid.h
+++ b/src/dihedral_hybrid.h
@@ -20,7 +20,6 @@ DihedralStyle(hybrid,DihedralHybrid)
 #ifndef LMP_DIHEDRAL_HYBRID_H
 #define LMP_DIHEDRAL_HYBRID_H
 
-#include <cstdio>
 #include "dihedral.h"
 
 namespace LAMMPS_NS {
diff --git a/src/dihedral_zero.h b/src/dihedral_zero.h
index e7dbb0d3a5..e97f8f6641 100644
--- a/src/dihedral_zero.h
+++ b/src/dihedral_zero.h
@@ -24,7 +24,6 @@ DihedralStyle(zero,DihedralZero)
 #ifndef LMP_DIHEDRAL_ZERO_H
 #define LMP_DIHEDRAL_ZERO_H
 
-#include <cstdio>
 #include "dihedral.h"
 
 namespace LAMMPS_NS {
diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h
index e4baf6bda1..42aa282d53 100644
--- a/src/fix_ave_atom.h
+++ b/src/fix_ave_atom.h
@@ -20,7 +20,6 @@ FixStyle(ave/atom,FixAveAtom)
 #ifndef LMP_FIX_AVE_ATOM_H
 #define LMP_FIX_AVE_ATOM_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h
index 4dc1c1c246..dac5761ae8 100644
--- a/src/fix_ave_chunk.h
+++ b/src/fix_ave_chunk.h
@@ -20,7 +20,6 @@ FixStyle(ave/chunk,FixAveChunk)
 #ifndef LMP_FIX_AVE_CHUNK_H
 #define LMP_FIX_AVE_CHUNK_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h
index ff20e8ba94..05fd6b6576 100644
--- a/src/fix_ave_correlate.h
+++ b/src/fix_ave_correlate.h
@@ -20,7 +20,6 @@ FixStyle(ave/correlate,FixAveCorrelate)
 #ifndef LMP_FIX_AVE_CORRELATE_H
 #define LMP_FIX_AVE_CORRELATE_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h
index 3616959c61..35bdfcfa7f 100644
--- a/src/fix_ave_histo.h
+++ b/src/fix_ave_histo.h
@@ -20,7 +20,6 @@ FixStyle(ave/histo,FixAveHisto)
 #ifndef LMP_FIX_AVE_HISTO_H
 #define LMP_FIX_AVE_HISTO_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/fix_ave_histo_weight.h b/src/fix_ave_histo_weight.h
index e5638e1215..6ec3ba5721 100644
--- a/src/fix_ave_histo_weight.h
+++ b/src/fix_ave_histo_weight.h
@@ -20,7 +20,6 @@ FixStyle(ave/histo/weight,FixAveHistoWeight)
 #ifndef LMP_FIX_AVE_HISTO_WEIGHT_H
 #define LMP_FIX_AVE_HISTO_WEIGHT_H
 
-#include <cstdio>
 #include "fix_ave_histo.h"
 
 namespace LAMMPS_NS {
diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h
index 62dfbad296..01228f9e55 100644
--- a/src/fix_ave_time.h
+++ b/src/fix_ave_time.h
@@ -20,7 +20,6 @@ FixStyle(ave/time,FixAveTime)
 #ifndef LMP_FIX_AVE_TIME_H
 #define LMP_FIX_AVE_TIME_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/fix_balance.h b/src/fix_balance.h
index 64383b5950..76cbea258a 100644
--- a/src/fix_balance.h
+++ b/src/fix_balance.h
@@ -20,7 +20,6 @@ FixStyle(balance,FixBalance)
 #ifndef LMP_FIX_BALANCE_H
 #define LMP_FIX_BALANCE_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/fix_halt.h b/src/fix_halt.h
index 372c915a7f..93c5e95078 100644
--- a/src/fix_halt.h
+++ b/src/fix_halt.h
@@ -20,7 +20,6 @@ FixStyle(halt,FixHalt)
 #ifndef LMP_FIX_HALT_H
 #define LMP_FIX_HALT_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/fix_move.h b/src/fix_move.h
index 5993d7d6e8..740b051be0 100644
--- a/src/fix_move.h
+++ b/src/fix_move.h
@@ -20,7 +20,6 @@ FixStyle(move,FixMove)
 #ifndef LMP_FIX_MOVE_H
 #define LMP_FIX_MOVE_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/fix_print.h b/src/fix_print.h
index 37b6680aee..5644160220 100644
--- a/src/fix_print.h
+++ b/src/fix_print.h
@@ -20,7 +20,6 @@ FixStyle(print,FixPrint)
 #ifndef LMP_FIX_PRINT_H
 #define LMP_FIX_PRINT_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/fix_store.h b/src/fix_store.h
index 5524770a97..437c14f0f7 100644
--- a/src/fix_store.h
+++ b/src/fix_store.h
@@ -20,7 +20,6 @@ FixStyle(STORE,FixStore)
 #ifndef LMP_FIX_STORE_H
 #define LMP_FIX_STORE_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/fix_tmd.h b/src/fix_tmd.h
index b6db41dd5a..f23a64a027 100644
--- a/src/fix_tmd.h
+++ b/src/fix_tmd.h
@@ -20,7 +20,6 @@ FixStyle(tmd,FixTMD)
 #ifndef LMP_FIX_TMD_H
 #define LMP_FIX_TMD_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/force.h b/src/force.h
index 227b9427c0..26a3ecdfb8 100644
--- a/src/force.h
+++ b/src/force.h
@@ -15,7 +15,6 @@
 #define LMP_FORCE_H
 
 #include "pointers.h"
-#include <cstdio>
 #include <map>
 #include <string>
 
diff --git a/src/group.h b/src/group.h
index 962d37b32a..ec913f98bc 100644
--- a/src/group.h
+++ b/src/group.h
@@ -14,7 +14,6 @@
 #ifndef LMP_GROUP_H
 #define LMP_GROUP_H
 
-#include <cstdio>
 #include "pointers.h"
 #include <map>
 
diff --git a/src/image.h b/src/image.h
index 5672bf85c5..7df81425d9 100644
--- a/src/image.h
+++ b/src/image.h
@@ -15,7 +15,6 @@
 #define LMP_IMAGE_H
 
 #include <cmath>
-#include <cstdio>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/imbalance.h b/src/imbalance.h
index d3c3b9a642..5f43c2e51d 100644
--- a/src/imbalance.h
+++ b/src/imbalance.h
@@ -14,7 +14,6 @@
 #ifndef LMP_IMBALANCE_H
 #define LMP_IMBALANCE_H
 
-#include <cstdio>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/improper_hybrid.h b/src/improper_hybrid.h
index 89595ccfc4..3e5423b173 100644
--- a/src/improper_hybrid.h
+++ b/src/improper_hybrid.h
@@ -20,7 +20,6 @@ ImproperStyle(hybrid,ImproperHybrid)
 #ifndef LMP_IMPROPER_HYBRID_H
 #define LMP_IMPROPER_HYBRID_H
 
-#include <cstdio>
 #include "improper.h"
 
 namespace LAMMPS_NS {
diff --git a/src/improper_zero.h b/src/improper_zero.h
index 0a2290b6f7..1a70059070 100644
--- a/src/improper_zero.h
+++ b/src/improper_zero.h
@@ -20,7 +20,6 @@ ImproperStyle(zero,ImproperZero)
 #ifndef LMP_IMPROPER_ZERO_H
 #define LMP_IMPROPER_ZERO_H
 
-#include <cstdio>
 #include "improper.h"
 
 namespace LAMMPS_NS {
diff --git a/src/input.h b/src/input.h
index 33e83bfb06..9573b569bc 100644
--- a/src/input.h
+++ b/src/input.h
@@ -14,7 +14,6 @@
 #ifndef LMP_INPUT_H
 #define LMP_INPUT_H
 
-#include <cstdio>
 #include "pointers.h"
 #include <map>
 #include <string>
diff --git a/src/lammps.h b/src/lammps.h
index e02d0c764a..5820f25591 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -14,7 +14,6 @@
 #ifndef LMP_LAMMPS_H
 #define LMP_LAMMPS_H
 
-#include <cstdio>
 
 namespace LAMMPS_NS {
 
diff --git a/src/modify.h b/src/modify.h
index 5ff81855fe..b736485196 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -14,7 +14,6 @@
 #ifndef LMP_MODIFY_H
 #define LMP_MODIFY_H
 
-#include <cstdio>
 #include "pointers.h"
 #include <map>
 #include <string>
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index e313e16f18..074517a859 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -20,7 +20,6 @@ PairStyle(hybrid,PairHybrid)
 #ifndef LMP_PAIR_HYBRID_H
 #define LMP_PAIR_HYBRID_H
 
-#include <cstdio>
 #include "pair.h"
 
 namespace LAMMPS_NS {
diff --git a/src/read_data.h b/src/read_data.h
index 26ab6ff381..98de607f6b 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -20,7 +20,6 @@ CommandStyle(read_data,ReadData)
 #ifndef LMP_READ_DATA_H
 #define LMP_READ_DATA_H
 
-#include <cstdio>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/read_dump.h b/src/read_dump.h
index 3ee13f779c..6fb4f11ed1 100644
--- a/src/read_dump.h
+++ b/src/read_dump.h
@@ -23,7 +23,6 @@ CommandStyle(read_dump,ReadDump)
 #define LMP_READ_DUMP_H
 
 #include <mpi.h>
-#include <cstdio>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/read_restart.h b/src/read_restart.h
index 23d6ec3fba..63adf37b22 100644
--- a/src/read_restart.h
+++ b/src/read_restart.h
@@ -20,7 +20,6 @@ CommandStyle(read_restart,ReadRestart)
 #ifndef LMP_READ_RESTART_H
 #define LMP_READ_RESTART_H
 
-#include <cstdio>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/universe.h b/src/universe.h
index 3073409b86..fd6655c749 100644
--- a/src/universe.h
+++ b/src/universe.h
@@ -14,7 +14,6 @@
 #ifndef LMP_UNIVERSE_H
 #define LMP_UNIVERSE_H
 
-#include <cstdio>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/variable.h b/src/variable.h
index c5f501f266..a504da14ec 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -14,7 +14,6 @@
 #ifndef LMP_VARIABLE_H
 #define LMP_VARIABLE_H
 
-#include <cstdio>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/write_coeff.h b/src/write_coeff.h
index 569a615e6e..b995e60d63 100644
--- a/src/write_coeff.h
+++ b/src/write_coeff.h
@@ -20,7 +20,6 @@ CommandStyle(write_coeff,WriteCoeff)
 #ifndef LMP_WRITE_COEFF_H
 #define LMP_WRITE_COEFF_H
 
-#include <cstdio>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/write_data.h b/src/write_data.h
index 6f1bb2ec47..1c0f6b2a7c 100644
--- a/src/write_data.h
+++ b/src/write_data.h
@@ -20,7 +20,6 @@ CommandStyle(write_data,WriteData)
 #ifndef LMP_WRITE_DATA_H
 #define LMP_WRITE_DATA_H
 
-#include <cstdio>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/write_restart.h b/src/write_restart.h
index c6202acbfd..e7cdc6a501 100644
--- a/src/write_restart.h
+++ b/src/write_restart.h
@@ -20,7 +20,6 @@ CommandStyle(write_restart,WriteRestart)
 #ifndef LMP_WRITE_RESTART_H
 #define LMP_WRITE_RESTART_H
 
-#include <cstdio>
 #include "pointers.h"
 
 namespace LAMMPS_NS {

From 123bd57376066ade0dc92c891bd97de152afd2ad Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 21:59:05 -0400
Subject: [PATCH 354/760] try to make KOKKOS compile again

---
 src/KOKKOS/kokkos_type.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index 942c2af241..e900bbd6d1 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -14,7 +14,7 @@
 #ifndef LMP_LMPTYPE_KOKKOS_H
 #define LMP_LMPTYPE_KOKKOS_H
 
-#include "lmptype.h"
+#include "pointers.h"
 
 #include <Kokkos_Core.hpp>
 #include <Kokkos_DualView.hpp>

From 2c119551f7af4eb6dfe1d0424debdec0d6089f80 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 22:13:42 -0400
Subject: [PATCH 355/760] add statement about order of include files

---
 doc/include-file-conventions.md | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/doc/include-file-conventions.md b/doc/include-file-conventions.md
index 5152051ba5..8d70d6cdec 100644
--- a/doc/include-file-conventions.md
+++ b/doc/include-file-conventions.md
@@ -94,6 +94,14 @@ In the implementation files (typically, those would have the same base name
 as the corresponding header with a .cpp extension instead of .h) include
 statments should follow the "include what you use" principle.
 
+### Order of Include Statements
+
+Include files should be included in this order:
+* lmptype.h (should only be included if `MPI_LMP_XXX` data types are used)
+* mpi.h
+* system and library headers (anything that is using angular brackets; C-library headers first, then C++)
+* LAMMPS local headers (first the header matching the implementation file, the rest in mostly alphabetical order)
+
 ### Special Cases and Exceptions
 
 #### pointers.h

From a5cb6ddd4a798e4618e2e506ad9d14021f0c4670 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jun 2019 22:14:06 -0400
Subject: [PATCH 356/760] lammps.h must include cstdio and mpi.h

---
 src/lammps.h | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/lammps.h b/src/lammps.h
index 5820f25591..dc2916f214 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -14,6 +14,8 @@
 #ifndef LMP_LAMMPS_H
 #define LMP_LAMMPS_H
 
+#include <mpi.h>
+#include <cstdio>
 
 namespace LAMMPS_NS {
 

From 378474c4e642f34614d471953bb3758c04c8754a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 28 Jun 2019 02:01:08 -0400
Subject: [PATCH 357/760] more include file cleanup suggested by IWYU

---
 src/atom_map.cpp               | 1 -
 src/atom_vec_body.cpp          | 1 +
 src/bond_hybrid.cpp            | 1 -
 src/bond_zero.cpp              | 1 -
 src/comm.h                     | 2 +-
 src/comm_tiled.cpp             | 1 +
 src/compute_adf.cpp            | 3 ---
 src/compute_aggregate_atom.cpp | 1 +
 src/compute_angle.cpp          | 2 +-
 src/compute_angmom_chunk.cpp   | 1 +
 src/compute_bond.cpp           | 2 +-
 src/compute_centro_atom.cpp    | 1 -
 src/compute_chunk_atom.cpp     | 6 ++++--
 src/compute_cluster_atom.cpp   | 2 +-
 src/compute_cna_atom.cpp       | 2 +-
 src/compute_com_chunk.cpp      | 1 +
 src/compute_contact_atom.cpp   | 3 ---
 src/compute_coord_atom.cpp     | 1 -
 src/compute_dihedral.cpp       | 2 +-
 src/compute_dihedral_local.cpp | 2 --
 src/compute_dipole_chunk.cpp   | 2 ++
 src/compute_displace_atom.cpp  | 1 -
 src/compute_erotate_sphere.cpp | 3 ---
 src/compute_fragment_atom.cpp  | 1 +
 src/compute_global_atom.cpp    | 4 ----
 src/compute_group_group.cpp    | 1 -
 src/compute_gyration.cpp       | 2 +-
 src/compute_gyration_chunk.cpp | 1 +
 src/compute_heat_flux.cpp      | 3 +--
 src/compute_hexorder_atom.cpp  | 4 ++--
 src/compute_improper.cpp       | 2 +-
 src/compute_improper_local.cpp | 1 -
 src/compute_inertia_chunk.cpp  | 1 +
 src/compute_ke.cpp             | 2 --
 src/compute_msd.cpp            | 1 +
 src/compute_msd_chunk.cpp      | 1 +
 src/compute_omega_chunk.cpp    | 1 +
 src/compute_pair_local.cpp     | 1 -
 src/compute_pe_atom.cpp        | 1 -
 src/compute_pressure.cpp       | 1 -
 src/compute_property_chunk.cpp | 1 +
 src/compute_rdf.cpp            | 1 -
 src/compute_reduce.cpp         | 2 --
 src/compute_reduce_region.cpp  | 3 +--
 44 files changed, 30 insertions(+), 47 deletions(-)

diff --git a/src/atom_map.cpp b/src/atom_map.cpp
index b14ebdba68..6af3b9c288 100644
--- a/src/atom_map.cpp
+++ b/src/atom_map.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "pointers.h"
 #include <mpi.h>
 #include <cmath>
 #include "atom.h"
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index 3e9528d6b9..fad5b3eae0 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -13,6 +13,7 @@
 
 #include <cstdlib>
 #include <cstring>
+#include <string>
 #include "atom_vec_body.h"
 #include "my_pool_chunk.h"
 #include "style_body.h"
diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp
index 0fb23a3214..9028886758 100644
--- a/src/bond_hybrid.cpp
+++ b/src/bond_hybrid.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdio>
 #include <cstring>
 #include <cctype>
 #include "bond_hybrid.h"
diff --git a/src/bond_zero.cpp b/src/bond_zero.cpp
index 3932846cb4..c473abbe4b 100644
--- a/src/bond_zero.cpp
+++ b/src/bond_zero.cpp
@@ -16,7 +16,6 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdio>
 #include <cstring>
 #include "bond_zero.h"
 #include "atom.h"
diff --git a/src/comm.h b/src/comm.h
index 30360b1059..6d5592585f 100644
--- a/src/comm.h
+++ b/src/comm.h
@@ -14,7 +14,7 @@
 #ifndef LMP_COMM_H
 #define LMP_COMM_H
 
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index a85520ed45..385b7fdf22 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include "comm_tiled.h"
diff --git a/src/compute_adf.cpp b/src/compute_adf.cpp
index e9f9ba2b6f..a17561ff54 100644
--- a/src/compute_adf.cpp
+++ b/src/compute_adf.cpp
@@ -17,18 +17,15 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "compute_adf.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
 #include "pair.h"
-#include "domain.h"
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "neigh_list.h"
-#include "group.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp
index 6c8c8e5d9a..9a797124bd 100644
--- a/src/compute_aggregate_atom.cpp
+++ b/src/compute_aggregate_atom.cpp
@@ -15,6 +15,7 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
 #include "compute_aggregate_atom.h"
diff --git a/src/compute_angle.cpp b/src/compute_angle.cpp
index 59945f5832..c1c02a1cc4 100644
--- a/src/compute_angle.cpp
+++ b/src/compute_angle.cpp
@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstring>
 #include "compute_angle.h"
+#include "angle.h"
 #include "update.h"
 #include "force.h"
 #include "angle_hybrid.h"
diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp
index a70eaaf49f..ec42015527 100644
--- a/src/compute_angmom_chunk.cpp
+++ b/src/compute_angmom_chunk.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "compute_angmom_chunk.h"
 #include "atom.h"
diff --git a/src/compute_bond.cpp b/src/compute_bond.cpp
index 896aaec9bd..4fd3bbef30 100644
--- a/src/compute_bond.cpp
+++ b/src/compute_bond.cpp
@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstring>
 #include "compute_bond.h"
+#include "bond.h"
 #include "update.h"
 #include "force.h"
 #include "bond_hybrid.h"
diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp
index 5096879b32..7df94271fc 100644
--- a/src/compute_centro_atom.cpp
+++ b/src/compute_centro_atom.cpp
@@ -16,7 +16,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include "compute_centro_atom.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index 61b653b375..fd9204f1cb 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -14,8 +14,11 @@
 // NOTE: allow for bin center to be variables for sphere/cylinder
 
 #include <mpi.h>
+#include <cmath>
 #include <cstring>
 #include <cstdlib>
+#include <map>
+#include <utility>
 #include "compute_chunk_atom.h"
 #include "atom.h"
 #include "update.h"
@@ -24,6 +27,7 @@
 #include "region.h"
 #include "lattice.h"
 #include "modify.h"
+#include "fix.h"
 #include "fix_store.h"
 #include "comm.h"
 #include "group.h"
@@ -33,8 +37,6 @@
 #include "memory.h"
 #include "error.h"
 
-#include <map>
-
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp
index 0c34b42671..febe0658a0 100644
--- a/src/compute_cluster_atom.cpp
+++ b/src/compute_cluster_atom.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "compute_cluster_atom.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/compute_cna_atom.cpp b/src/compute_cna_atom.cpp
index b8ad3f0f64..d764e739b3 100644
--- a/src/compute_cna_atom.cpp
+++ b/src/compute_cna_atom.cpp
@@ -15,8 +15,8 @@
    Contributing author: Wan Liang (Chinese Academy of Sciences)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "compute_cna_atom.h"
 #include "atom.h"
diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp
index ec66767245..7b4c960cf4 100644
--- a/src/compute_com_chunk.cpp
+++ b/src/compute_com_chunk.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "compute_com_chunk.h"
 #include "atom.h"
diff --git a/src/compute_contact_atom.cpp b/src/compute_contact_atom.cpp
index e60a51832a..e4afc1d761 100644
--- a/src/compute_contact_atom.cpp
+++ b/src/compute_contact_atom.cpp
@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "compute_contact_atom.h"
 #include "atom.h"
 #include "update.h"
@@ -22,7 +20,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "force.h"
-#include "pair.h"
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp
index 54f4c70c71..8cedcbc027 100644
--- a/src/compute_coord_atom.cpp
+++ b/src/compute_coord_atom.cpp
@@ -13,7 +13,6 @@
 
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "compute_coord_atom.h"
 #include "compute_orientorder_atom.h"
 #include "atom.h"
diff --git a/src/compute_dihedral.cpp b/src/compute_dihedral.cpp
index 3595b2eda3..16823050da 100644
--- a/src/compute_dihedral.cpp
+++ b/src/compute_dihedral.cpp
@@ -12,10 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstring>
 #include "compute_dihedral.h"
 #include "update.h"
 #include "force.h"
+#include "dihedral.h"
 #include "dihedral_hybrid.h"
 #include "error.h"
 
diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp
index 9efdd61cb8..784ae9c607 100644
--- a/src/compute_dihedral_local.cpp
+++ b/src/compute_dihedral_local.cpp
@@ -20,10 +20,8 @@
 #include "update.h"
 #include "domain.h"
 #include "force.h"
-#include "dihedral.h"
 #include "input.h"
 #include "variable.h"
-
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp
index b0474b6359..090bc5df94 100644
--- a/src/compute_dipole_chunk.cpp
+++ b/src/compute_dipole_chunk.cpp
@@ -11,6 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cmath>
 #include <cstring>
 #include "compute_dipole_chunk.h"
 #include "atom.h"
diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp
index d8f279058e..3773159143 100644
--- a/src/compute_displace_atom.cpp
+++ b/src/compute_displace_atom.cpp
@@ -19,7 +19,6 @@
 #include "group.h"
 #include "domain.h"
 #include "modify.h"
-#include "fix.h"
 #include "fix_store.h"
 #include "input.h"
 #include "variable.h"
diff --git a/src/compute_erotate_sphere.cpp b/src/compute_erotate_sphere.cpp
index 31ed0aaba5..65bb8a9770 100644
--- a/src/compute_erotate_sphere.cpp
+++ b/src/compute_erotate_sphere.cpp
@@ -14,11 +14,8 @@
 #include <mpi.h>
 #include "compute_erotate_sphere.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "update.h"
 #include "force.h"
-#include "domain.h"
-#include "group.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp
index bb273f3bdb..d59b519d09 100644
--- a/src/compute_fragment_atom.cpp
+++ b/src/compute_fragment_atom.cpp
@@ -15,6 +15,7 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "compute_fragment_atom.h"
 #include "atom.h"
diff --git a/src/compute_global_atom.cpp b/src/compute_global_atom.cpp
index dc9ab52f49..6685f746a1 100644
--- a/src/compute_global_atom.cpp
+++ b/src/compute_global_atom.cpp
@@ -16,12 +16,8 @@
 #include "compute_global_atom.h"
 #include "atom.h"
 #include "update.h"
-#include "domain.h"
 #include "modify.h"
 #include "fix.h"
-#include "force.h"
-#include "comm.h"
-#include "group.h"
 #include "input.h"
 #include "variable.h"
 #include "memory.h"
diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp
index e55f679b2e..11e1aac720 100644
--- a/src/compute_group_group.cpp
+++ b/src/compute_group_group.cpp
@@ -33,7 +33,6 @@
 #include "comm.h"
 #include "domain.h"
 #include "math_const.h"
-#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
diff --git a/src/compute_gyration.cpp b/src/compute_gyration.cpp
index f8d19853e0..3c5656a5af 100644
--- a/src/compute_gyration.cpp
+++ b/src/compute_gyration.cpp
@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
+#include <mpi.h>
 #include "compute_gyration.h"
 #include "update.h"
 #include "atom.h"
diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp
index 6a23398aca..f3db37d62f 100644
--- a/src/compute_gyration_chunk.cpp
+++ b/src/compute_gyration_chunk.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include "compute_gyration_chunk.h"
diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp
index e402da7842..9bd827c713 100644
--- a/src/compute_heat_flux.cpp
+++ b/src/compute_heat_flux.cpp
@@ -16,14 +16,13 @@
                          Mario Pinto (Computational Research Lab, Pune, India)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
+#include <mpi.h>
 #include <cstring>
 #include "compute_heat_flux.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "force.h"
-#include "group.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/compute_hexorder_atom.cpp b/src/compute_hexorder_atom.cpp
index 6d17ae15bd..c54f4b1aae 100644
--- a/src/compute_hexorder_atom.cpp
+++ b/src/compute_hexorder_atom.cpp
@@ -15,9 +15,9 @@
    Contributing author:  Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
-#include <complex>
+#include <cmath>
 #include <cstring>
-#include <cstdlib>
+#include <complex>
 #include "compute_hexorder_atom.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/compute_improper.cpp b/src/compute_improper.cpp
index ac2a23e727..2f068dfb74 100644
--- a/src/compute_improper.cpp
+++ b/src/compute_improper.cpp
@@ -12,10 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstring>
 #include "compute_improper.h"
 #include "update.h"
 #include "force.h"
+#include "improper.h"
 #include "improper_hybrid.h"
 #include "error.h"
 
diff --git a/src/compute_improper_local.cpp b/src/compute_improper_local.cpp
index 2861850c79..ec1734cd96 100644
--- a/src/compute_improper_local.cpp
+++ b/src/compute_improper_local.cpp
@@ -20,7 +20,6 @@
 #include "update.h"
 #include "domain.h"
 #include "force.h"
-#include "improper.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp
index a33073c35a..d1a7cb9fc1 100644
--- a/src/compute_inertia_chunk.cpp
+++ b/src/compute_inertia_chunk.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "compute_inertia_chunk.h"
 #include "atom.h"
diff --git a/src/compute_ke.cpp b/src/compute_ke.cpp
index fb3c5a9695..3418cc678f 100644
--- a/src/compute_ke.cpp
+++ b/src/compute_ke.cpp
@@ -16,8 +16,6 @@
 #include "atom.h"
 #include "update.h"
 #include "force.h"
-#include "domain.h"
-#include "group.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp
index fc47b2609a..d2e17eff9e 100644
--- a/src/compute_msd.cpp
+++ b/src/compute_msd.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "compute_msd.h"
 #include "atom.h"
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index 1f974cc06c..8520b36993 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "compute_msd_chunk.h"
 #include "atom.h"
diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp
index 23447da602..360255e908 100644
--- a/src/compute_omega_chunk.cpp
+++ b/src/compute_omega_chunk.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "compute_omega_chunk.h"
 #include "atom.h"
diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp
index c356a08be9..1ab46a0297 100644
--- a/src/compute_pair_local.cpp
+++ b/src/compute_pair_local.cpp
@@ -22,7 +22,6 @@
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "neigh_list.h"
-#include "group.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp
index 2f1dc5650e..b3ace2d419 100644
--- a/src/compute_pe_atom.cpp
+++ b/src/compute_pe_atom.cpp
@@ -24,7 +24,6 @@
 #include "improper.h"
 #include "kspace.h"
 #include "modify.h"
-#include "fix.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index dde02a5aed..431f039de3 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -13,7 +13,6 @@
 
 #include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include "compute_pressure.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp
index 489890e1cc..089e867598 100644
--- a/src/compute_property_chunk.cpp
+++ b/src/compute_property_chunk.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "compute_property_chunk.h"
 #include "atom.h"
diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp
index d49485b4ea..b1fa8bb2a3 100644
--- a/src/compute_rdf.cpp
+++ b/src/compute_rdf.cpp
@@ -17,7 +17,6 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "compute_rdf.h"
 #include "atom.h"
diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp
index 16dc84628a..e7692b0797 100644
--- a/src/compute_reduce.cpp
+++ b/src/compute_reduce.cpp
@@ -20,8 +20,6 @@
 #include "domain.h"
 #include "modify.h"
 #include "fix.h"
-#include "force.h"
-#include "comm.h"
 #include "group.h"
 #include "input.h"
 #include "variable.h"
diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp
index 8e91a299e8..30a5c6393f 100644
--- a/src/compute_reduce_region.cpp
+++ b/src/compute_reduce_region.cpp
@@ -11,8 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdlib>
+#include <mpi.h>
 #include "compute_reduce_region.h"
 #include "atom.h"
 #include "update.h"

From df7c56d88160add5ce3492c1f5b9e757b34ebace Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 28 Jun 2019 05:28:54 -0400
Subject: [PATCH 358/760] use suffix compatible pair style matching when
 looking for ReaxFF pair style

---
 src/QEQ/fix_qeq_shielded.cpp    | 2 +-
 src/USER-REAXC/fix_qeq_reax.cpp | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index a74eee7d29..6367feacc5 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -80,7 +80,7 @@ void FixQEqShielded::init()
 
 void FixQEqShielded::extract_reax()
 {
-  Pair *pair = force->pair_match("reax/c",1);
+  Pair *pair = force->pair_match("^reax/c",0);
   if (pair == NULL) error->all(FLERR,"No pair reax/c for fix qeq/shielded");
   int tmp;
   chi = (double *) pair->extract("chi",tmp);
diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp
index b37c8fff83..faa0632608 100644
--- a/src/USER-REAXC/fix_qeq_reax.cpp
+++ b/src/USER-REAXC/fix_qeq_reax.cpp
@@ -124,7 +124,7 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
   // register with Atom class
 
   reaxc = NULL;
-  reaxc = (PairReaxC *) force->pair_match("reax/c",0);
+  reaxc = (PairReaxC *) force->pair_match("^reax/c",0);
 
   s_hist = t_hist = NULL;
   grow_arrays(atom->nmax);

From 557a1274e48fdb950a998c28f2e5eba6a996065d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 28 Jun 2019 02:12:47 -0400
Subject: [PATCH 359/760] even more include file cleanup

---
 src/compute_slice.cpp        | 2 +-
 src/compute_stress_atom.cpp  | 1 -
 src/compute_temp.cpp         | 2 --
 src/compute_temp_chunk.cpp   | 1 +
 src/compute_temp_com.cpp     | 3 ---
 src/compute_temp_partial.cpp | 1 -
 src/compute_temp_profile.cpp | 2 --
 src/compute_temp_ramp.cpp    | 2 --
 src/compute_temp_sphere.cpp  | 2 --
 src/compute_torque_chunk.cpp | 1 +
 src/compute_vacf.cpp         | 1 +
 src/compute_vcm_chunk.cpp    | 2 +-
 src/create_atoms.cpp         | 5 +----
 src/create_bonds.cpp         | 2 +-
 src/create_box.cpp           | 2 --
 src/delete_atoms.cpp         | 3 ++-
 src/delete_bonds.cpp         | 1 -
 src/deprecated.cpp           | 1 -
 src/dihedral.cpp             | 3 ---
 19 files changed, 9 insertions(+), 28 deletions(-)

diff --git a/src/compute_slice.cpp b/src/compute_slice.cpp
index ac70e7dd15..6e509c24d4 100644
--- a/src/compute_slice.cpp
+++ b/src/compute_slice.cpp
@@ -11,13 +11,13 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstdlib>
 #include <cstring>
 #include "compute_slice.h"
 #include "update.h"
 #include "modify.h"
 #include "fix.h"
-#include "group.h"
 #include "input.h"
 #include "variable.h"
 #include "memory.h"
diff --git a/src/compute_stress_atom.cpp b/src/compute_stress_atom.cpp
index 5211f015ab..f84c977bdb 100644
--- a/src/compute_stress_atom.cpp
+++ b/src/compute_stress_atom.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include <cstring>
 #include "compute_stress_atom.h"
 #include "atom.h"
diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp
index f7d3a890ec..c330249a7e 100644
--- a/src/compute_temp.cpp
+++ b/src/compute_temp.cpp
@@ -12,13 +12,11 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstring>
 #include "compute_temp.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
 #include "domain.h"
-#include "comm.h"
 #include "group.h"
 #include "error.h"
 
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index 920515e05c..229e98e258 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "compute_temp_chunk.h"
 #include "atom.h"
diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp
index f2ad40ea43..21814e1940 100644
--- a/src/compute_temp_com.cpp
+++ b/src/compute_temp_com.cpp
@@ -12,15 +12,12 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdlib>
-#include <cstring>
 #include "compute_temp_com.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
 #include "group.h"
 #include "domain.h"
-#include "lattice.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp
index 4425aebdda..8d5ff66796 100644
--- a/src/compute_temp_partial.cpp
+++ b/src/compute_temp_partial.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdlib>
 #include "compute_temp_partial.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp
index c7f0b28a6c..21c87b31a2 100644
--- a/src/compute_temp_profile.cpp
+++ b/src/compute_temp_profile.cpp
@@ -12,14 +12,12 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdlib>
 #include <cstring>
 #include "compute_temp_profile.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
 #include "group.h"
-#include "fix.h"
 #include "domain.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp
index ba572645f3..715d2aa9f4 100644
--- a/src/compute_temp_ramp.cpp
+++ b/src/compute_temp_ramp.cpp
@@ -12,14 +12,12 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdlib>
 #include <cstring>
 #include "compute_temp_ramp.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
 #include "group.h"
-#include "fix.h"
 #include "domain.h"
 #include "lattice.h"
 #include "memory.h"
diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp
index 651da6dee5..b490a5ec45 100644
--- a/src/compute_temp_sphere.cpp
+++ b/src/compute_temp_sphere.cpp
@@ -15,12 +15,10 @@
 #include <cstring>
 #include "compute_temp_sphere.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "update.h"
 #include "force.h"
 #include "domain.h"
 #include "modify.h"
-#include "comm.h"
 #include "group.h"
 #include "error.h"
 
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
index d9de99bcb2..e43155493f 100644
--- a/src/compute_torque_chunk.cpp
+++ b/src/compute_torque_chunk.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "compute_torque_chunk.h"
 #include "atom.h"
diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp
index 3ef3acf0bf..787c2503ca 100644
--- a/src/compute_vacf.cpp
+++ b/src/compute_vacf.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "compute_vacf.h"
 #include "atom.h"
diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp
index a6dd796c63..cf30130763 100644
--- a/src/compute_vcm_chunk.cpp
+++ b/src/compute_vcm_chunk.cpp
@@ -11,13 +11,13 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "compute_vcm_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "compute_chunk_atom.h"
-#include "domain.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 52e4256fca..8504023a70 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -11,8 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "create_atoms.h"
 #include "atom.h"
@@ -23,8 +22,6 @@
 #include "modify.h"
 #include "force.h"
 #include "special.h"
-#include "fix.h"
-#include "compute.h"
 #include "domain.h"
 #include "lattice.h"
 #include "region.h"
diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index e19b565554..e00fe109ca 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -15,7 +15,7 @@
    Contributing authors: Mike Salerno (NRL) added single methods
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "create_bonds.h"
 #include "atom.h"
diff --git a/src/create_box.cpp b/src/create_box.cpp
index b5e37b759c..5ec960bec4 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -11,12 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include <cstring>
 #include "create_box.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "force.h"
 #include "domain.h"
 #include "region.h"
 #include "region_prism.h"
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 41df167f07..ff4b97a3a4 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -11,8 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
+#include <utility>
 #include "delete_atoms.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp
index fe32bca879..c4d591543a 100644
--- a/src/delete_bonds.cpp
+++ b/src/delete_bonds.cpp
@@ -18,7 +18,6 @@
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
-#include "neighbor.h"
 #include "comm.h"
 #include "force.h"
 #include "group.h"
diff --git a/src/deprecated.cpp b/src/deprecated.cpp
index b937482669..66ddcfeff4 100644
--- a/src/deprecated.cpp
+++ b/src/deprecated.cpp
@@ -18,7 +18,6 @@
 #include <cstring>
 #include "deprecated.h"
 #include "comm.h"
-#include "force.h"
 #include "error.h"
 #include "input.h"
 
diff --git a/src/dihedral.cpp b/src/dihedral.cpp
index adccf2a490..d2de841dd0 100644
--- a/src/dihedral.cpp
+++ b/src/dihedral.cpp
@@ -11,13 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "dihedral.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "pair.h"
-#include "suffix.h"
 #include "atom_masks.h"
 #include "memory.h"
 #include "error.h"

From d918432047743f70a0650713ba7a21f0935d5245 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 28 Jun 2019 09:54:24 -0600
Subject: [PATCH 360/760] Fix issue with compute_duarray

---
 src/KOKKOS/pair_snap_kokkos_impl.h | 11 +++++-----
 src/KOKKOS/sna_kokkos.h            | 11 +++++-----
 src/KOKKOS/sna_kokkos_impl.h       | 33 +++++++++++++++++++++++-------
 src/SNAP/compute_snad_atom.cpp     |  2 +-
 src/SNAP/compute_snav_atom.cpp     |  2 +-
 src/SNAP/pair_snap.cpp             |  2 +-
 src/SNAP/sna.cpp                   | 27 +++++++++++++++++++-----
 src/SNAP/sna.h                     |  7 ++++---
 8 files changed, 67 insertions(+), 28 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index d56db05d19..d0c7e09e84 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -309,7 +309,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPBeta,const typename Kokk
   const int ii = team.league_rank();
   const int i = d_ilist[ii];
   const int itype = type[i];
-  const int ielem = d_map[itype];
+  const int ielem = map[itype];
   Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
     d_coeffi(d_coeffelem,ielem,Kokkos::ALL);
 
@@ -601,12 +601,13 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG
     int j = my_sna.inside[jj];
 
     my_sna.compute_duidrj(team,&my_sna.rij(jj,0),
-                           my_sna.wj[jj],my_sna.rcutij[jj]);
-
-    F_FLOAT fij[3];
-    my_sna.compute_deidrj(team,fij);
+                           my_sna.wj[jj],my_sna.rcutij[jj],jj);
 
     Kokkos::single(Kokkos::PerThread(team), [&] (){
+
+      F_FLOAT fij[3];
+      my_sna.compute_deidrj(team,fij);
+      
       a_f(i,0) += fij[0];
       a_f(i,1) += fij[1];
       a_f(i,2) += fij[2];
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index 37b825ba46..6f3ac48392 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -88,7 +88,7 @@ inline
   // functions for derivatives
 
   KOKKOS_INLINE_FUNCTION
-  void compute_duidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double*, double, double); //ForceSNAP
+  void compute_duidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double*, double, double, int); //ForceSNAP
   KOKKOS_INLINE_FUNCTION
   void compute_dbidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team); //ForceSNAP
   KOKKOS_INLINE_FUNCTION
@@ -123,10 +123,11 @@ inline
   t_sna_1d ulisttot_r, ulisttot_i;
   t_sna_1d_atomic ulisttot_r_a, ulisttot_i_a;
   t_sna_1d zlist_r, zlist_i;
+  t_sna_2d ulist_r_ij, ulist_i_ij;
 
   // Per InFlight Interaction
   t_sna_1d ulist_r, ulist_i;
-  t_sna_1d_atomic ylist_r, ylist_i;
+  t_sna_1d ylist_r, ylist_i;
 
   // derivatives of data
   t_sna_2d dulist_r, dulist_i;
@@ -171,13 +172,13 @@ inline
   KOKKOS_INLINE_FUNCTION
   void addself_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double); // compute_ui
   KOKKOS_INLINE_FUNCTION
-  void add_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double, double, double); // compute_ui
+  void add_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double, double, double, int); // compute_ui
 
   KOKKOS_INLINE_FUNCTION
   void compute_uarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
                       double, double, double,
                       double, double); // compute_ui
-  inline
+  KOKKOS_INLINE_FUNCTION
   double deltacg(int, int, int);  // init_clebsch_gordan
 
 inline
@@ -185,7 +186,7 @@ inline
   KOKKOS_INLINE_FUNCTION
   void compute_duarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
                        double, double, double, // compute_duidrj
-                       double, double, double, double, double);
+                       double, double, double, double, double, int);
 
   // Sets the style for the switching function
   // 0 = none
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 9b96cb8a16..8cbb3eb3f6 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -289,7 +289,7 @@ void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceT
 
     compute_uarray(team,x, y, z, z0, r);
     //Kokkos::single(Kokkos::PerThread(team), [&] (){
-    add_uarraytot(team,r, wj[j], rcutij[j]);
+    add_uarraytot(team,r, wj[j], rcutij[j], j);
     //});
   });
 
@@ -780,7 +780,7 @@ void SNAKokkos<DeviceType>::compute_dbidrj(const typename Kokkos::TeamPolicy<Dev
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType>::compute_duidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
-                         double* rij, double wj, double rcut)
+                         double* rij, double wj, double rcut, int jj)
 {
   double rsq, r, x, y, z, z0, theta0, cs, sn;
   double dz0dr;
@@ -797,7 +797,7 @@ void SNAKokkos<DeviceType>::compute_duidrj(const typename Kokkos::TeamPolicy<Dev
   z0 = r * cs / sn;
   dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
 
-  compute_duarray(team, x, y, z, z0, r, dz0dr, wj, rcut);
+  compute_duarray(team, x, y, z, z0, r, dz0dr, wj, rcut, jj);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -846,7 +846,8 @@ void SNAKokkos<DeviceType>::addself_uarraytot(const typename Kokkos::TeamPolicy<
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::add_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double r, double wj, double rcut)
+void SNAKokkos<DeviceType>::add_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
+                                          double r, double wj, double rcut, int j)
 {
   const double sfac = compute_sfac(r, rcut) * wj;
 
@@ -854,10 +855,19 @@ void SNAKokkos<DeviceType>::add_uarraytot(const typename Kokkos::TeamPolicy<Devi
   const double* const ptr_i = ulist_i.data();
   double* const ptrtot_r = ulisttot_r.data();
   double* const ptrtot_i = ulisttot_i.data();
+
+  Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
+    ulist_r_j(ulist_r_ij,j,Kokkos::ALL);
+  Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
+    ulist_i_j(ulist_i_ij,j,Kokkos::ALL);
+
   Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot_r.span()),
       [&] (const int& i) {
     Kokkos::atomic_add(ptrtot_r+i, sfac * ptr_r[i]);
     Kokkos::atomic_add(ptrtot_i+i, sfac * ptr_i[i]);
+
+    ulist_r_j(i) = ulist_r(i);
+    ulist_i_j(i) = ulist_i(i);
   });
 }
 
@@ -962,7 +972,7 @@ KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
                           double x, double y, double z,
                           double z0, double r, double dz0dr,
-                          double wj, double rcut)
+                          double wj, double rcut, int jj)
 {
   double r0inv;
   double a_r, a_i, b_r, b_i;
@@ -1006,6 +1016,11 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
   db_i[0] += -r0inv;
   db_r[1] += r0inv;
 
+  Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
+    ulist_r(ulist_r_ij,jj,Kokkos::ALL);
+  Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
+    ulist_i(ulist_i_ij,jj,Kokkos::ALL);
+
   dulist_r(0,0) = 0.0;
   dulist_r(0,1) = 0.0;
   dulist_r(0,2) = 0.0;
@@ -1135,6 +1150,8 @@ void SNAKokkos<DeviceType>::create_team_scratch_arrays(const typename Kokkos::Te
   rcutij = t_sna_1d(team.team_scratch(1),nmax);
   wj = t_sna_1d(team.team_scratch(1),nmax);
   inside = t_sna_1i(team.team_scratch(1),nmax);
+  ulist_r_ij = t_sna_2d(team.team_scratch(1),nmax,idxu_max);
+  ulist_i_ij = t_sna_2d(team.team_scratch(1),nmax,idxu_max);
 }
 
 template<class DeviceType>
@@ -1151,6 +1168,7 @@ T_INT SNAKokkos<DeviceType>::size_team_scratch_arrays() {
   size += t_sna_1d::shmem_size(nmax); // rcutij
   size += t_sna_1d::shmem_size(nmax); // wj
   size += t_sna_1i::shmem_size(nmax); // inside
+  size += t_sna_2d::shmem_size(nmax,idxu_max)*2; // ulist_ij
 
   return size;
 }
@@ -1558,8 +1576,8 @@ double SNAKokkos<DeviceType>::memory_usage()
   bytes += jdim * jdim * jdim * sizeof(int);             // idxz_block
   bytes += jdim * jdim * jdim * sizeof(int);             // idxb_block
 
-  bytes += idxz_max * sizeof(SNAKK_ZINDICES);              // idxz
-  bytes += idxb_max * sizeof(SNAKK_BINDICES);              // idxb
+  bytes += idxz_max * sizeof(SNAKK_ZINDICES);            // idxz
+  bytes += idxb_max * sizeof(SNAKK_BINDICES);            // idxb
 
   bytes += jdim * sizeof(double);                        // bzero
 
@@ -1567,6 +1585,7 @@ double SNAKokkos<DeviceType>::memory_usage()
   bytes += nmax * sizeof(int);                           // inside
   bytes += nmax * sizeof(double);                        // wj
   bytes += nmax * sizeof(double);                        // rcutij
+  bytes += nmax * idxu_max * sizeof(double) * 2;         // ulist_ij
 
   return bytes;
 }
diff --git a/src/SNAP/compute_snad_atom.cpp b/src/SNAP/compute_snad_atom.cpp
index 37587a0aae..0a82cdeb00 100644
--- a/src/SNAP/compute_snad_atom.cpp
+++ b/src/SNAP/compute_snad_atom.cpp
@@ -263,7 +263,7 @@ void ComputeSNADAtom::compute_peratom()
         const int j = snaptr->inside[jj];
         snaptr->compute_duidrj(snaptr->rij[jj],
                                     snaptr->wj[jj],
-                                    snaptr->rcutij[jj]);
+                                    snaptr->rcutij[jj],jj);
         snaptr->compute_dbidrj();
 
         // Accumulate -dBi/dRi, -dBi/dRj
diff --git a/src/SNAP/compute_snav_atom.cpp b/src/SNAP/compute_snav_atom.cpp
index 1f702496ed..374bf32298 100644
--- a/src/SNAP/compute_snav_atom.cpp
+++ b/src/SNAP/compute_snav_atom.cpp
@@ -258,7 +258,7 @@ void ComputeSNAVAtom::compute_peratom()
 
         snaptr->compute_duidrj(snaptr->rij[jj],
                                     snaptr->wj[jj],
-                                    snaptr->rcutij[jj]);
+                                    snaptr->rcutij[jj],jj);
         snaptr->compute_dbidrj();
 
         // Accumulate -dBi/dRi*Ri, -dBi/dRj*Rj
diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index f9ba8922a0..4dce39361f 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -176,7 +176,7 @@ void PairSNAP::compute(int eflag, int vflag)
     for (int jj = 0; jj < ninside; jj++) {
       int j = snaptr->inside[jj];
       snaptr->compute_duidrj(snaptr->rij[jj],
-                             snaptr->wj[jj],snaptr->rcutij[jj]);
+                             snaptr->wj[jj],snaptr->rcutij[jj],jj);
 
       snaptr->compute_deidrj(fij);
 
diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index ada3f528d2..f9696e1f12 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -134,6 +134,8 @@ SNA::SNA(LAMMPS* lmp, double rfac0_in,
   nmax = 0;
   idxz = NULL;
   idxb = NULL;
+  ulist_r_ij = NULL;
+  ulist_i_ij = NULL;
 
   build_indexlist();
   create_twojmax_arrays();
@@ -154,6 +156,8 @@ SNA::~SNA()
   memory->destroy(inside);
   memory->destroy(wj);
   memory->destroy(rcutij);
+  memory->destroy(ulist_r_ij);
+  memory->destroy(ulist_i_ij);
   delete[] idxz;
   delete[] idxb;
   destroy_twojmax_arrays();
@@ -299,10 +303,14 @@ void SNA::grow_rij(int newnmax)
   memory->destroy(inside);
   memory->destroy(wj);
   memory->destroy(rcutij);
+  memory->destroy(ulist_r_ij);
+  memory->destroy(ulist_i_ij);
   memory->create(rij, nmax, 3, "pair:rij");
   memory->create(inside, nmax, "pair:inside");
   memory->create(wj, nmax, "pair:wj");
   memory->create(rcutij, nmax, "pair:rcutij");
+  memory->create(ulist_r_ij, nmax, idxu_max, "sna:ulist_ij");
+  memory->create(ulist_i_ij, nmax, idxu_max, "sna:ulist_ij");
 }
 
 /* ----------------------------------------------------------------------
@@ -334,7 +342,7 @@ void SNA::compute_ui(int jnum)
     z0 = r / tan(theta0);
 
     compute_uarray(x, y, z, z0, r);
-    add_uarraytot(r, wj[j], rcutij[j]);
+    add_uarraytot(r, wj[j], rcutij[j], j);
   }
 
 }
@@ -826,7 +834,7 @@ void SNA::compute_dbidrj()
    calculate derivative of Ui w.r.t. atom j
 ------------------------------------------------------------------------- */
 
-void SNA::compute_duidrj(double* rij, double wj, double rcut)
+void SNA::compute_duidrj(double* rij, double wj, double rcut, int jj)
 {
   double rsq, r, x, y, z, z0, theta0, cs, sn;
   double dz0dr;
@@ -843,7 +851,7 @@ void SNA::compute_duidrj(double* rij, double wj, double rcut)
   z0 = r * cs / sn;
   dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
 
-  compute_duarray(x, y, z, z0, r, dz0dr, wj, rcut);
+  compute_duarray(x, y, z, z0, r, dz0dr, wj, rcut, jj);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -879,7 +887,7 @@ void SNA::addself_uarraytot(double wself_in)
    add Wigner U-functions for one neighbor to the total
 ------------------------------------------------------------------------- */
 
-void SNA::add_uarraytot(double r, double wj, double rcut)
+void SNA::add_uarraytot(double r, double wj, double rcut, int jj)
 {
   double sfac;
 
@@ -887,6 +895,9 @@ void SNA::add_uarraytot(double r, double wj, double rcut)
 
   sfac *= wj;
 
+  double* ulist_r_j = ulist_r_ij[jj];
+  double* ulist_i_j = ulist_i_ij[jj];
+
   for (int j = 0; j <= twojmax; j++) {
     int jju = idxu_block[j];
     for (int mb = 0; mb <= j; mb++)
@@ -895,6 +906,9 @@ void SNA::add_uarraytot(double r, double wj, double rcut)
           sfac * ulist_r[jju];
         ulisttot_i[jju] +=
           sfac * ulist_i[jju];
+
+        ulist_r_j[jju] = ulist_r[jju];
+        ulist_i_j[jju] = ulist_i[jju];
         jju++;
       }
   }
@@ -992,7 +1006,7 @@ void SNA::compute_uarray(double x, double y, double z,
 
 void SNA::compute_duarray(double x, double y, double z,
                           double z0, double r, double dz0dr,
-                          double wj, double rcut)
+                          double wj, double rcut, int jj)
 {
   double r0inv;
   double a_r, a_i, b_r, b_i;
@@ -1036,6 +1050,9 @@ void SNA::compute_duarray(double x, double y, double z,
   db_i[0] += -r0inv;
   db_r[1] += r0inv;
 
+  double* ulist_r = ulist_r_ij[jj];
+  double* ulist_i = ulist_i_ij[jj];
+
   dulist_r[0][0] = 0.0;
   dulist_r[0][1] = 0.0;
   dulist_r[0][2] = 0.0;
diff --git a/src/SNAP/sna.h b/src/SNAP/sna.h
index 1e08ef123c..81582cf9e5 100644
--- a/src/SNAP/sna.h
+++ b/src/SNAP/sna.h
@@ -53,7 +53,7 @@ public:
 
   // functions for derivatives
 
-  void compute_duidrj(double*, double, double);
+  void compute_duidrj(double*, double, double, int);
   void compute_dbidrj();
   void compute_deidrj(double*);
   double compute_sfac(double, double);
@@ -86,6 +86,7 @@ private:
 
   double* ulisttot_r, * ulisttot_i;
   double* ulist_r, * ulist_i;
+  double** ulist_r_ij, ** ulist_i_ij;
   int* idxu_block;
 
   double* zlist_r, * zlist_i;
@@ -106,13 +107,13 @@ private:
   void init_rootpqarray();
   void zero_uarraytot();
   void addself_uarraytot(double);
-  void add_uarraytot(double, double, double);
+  void add_uarraytot(double, double, double, int);
   void compute_uarray(double, double, double,
                       double, double);
   double deltacg(int, int, int);
   int compute_ncoeff();
   void compute_duarray(double, double, double,
-                       double, double, double, double, double);
+                       double, double, double, double, double, int);
 
   // Sets the style for the switching function
   // 0 = none

From 5eabc820240604ef4ea3859d054e6c03febc3827 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 28 Jun 2019 10:17:22 -0600
Subject: [PATCH 361/760] Restore lost changes

---
 src/KOKKOS/pair_snap_kokkos_impl.h | 9 ++++-----
 src/KOKKOS/sna_kokkos.h            | 4 ++--
 2 files changed, 6 insertions(+), 7 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index d0c7e09e84..20e04605ce 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -309,7 +309,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPBeta,const typename Kokk
   const int ii = team.league_rank();
   const int i = d_ilist[ii];
   const int itype = type[i];
-  const int ielem = map[itype];
+  const int ielem = d_map[itype];
   Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
     d_coeffi(d_coeffelem,ielem,Kokkos::ALL);
 
@@ -603,11 +603,10 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG
     my_sna.compute_duidrj(team,&my_sna.rij(jj,0),
                            my_sna.wj[jj],my_sna.rcutij[jj],jj);
 
-    Kokkos::single(Kokkos::PerThread(team), [&] (){
+    F_FLOAT fij[3];
+    my_sna.compute_deidrj(team,fij);
 
-      F_FLOAT fij[3];
-      my_sna.compute_deidrj(team,fij);
-      
+    Kokkos::single(Kokkos::PerThread(team), [&] (){
       a_f(i,0) += fij[0];
       a_f(i,1) += fij[1];
       a_f(i,2) += fij[2];
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index 6f3ac48392..a53a614229 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -127,7 +127,7 @@ inline
 
   // Per InFlight Interaction
   t_sna_1d ulist_r, ulist_i;
-  t_sna_1d ylist_r, ylist_i;
+  t_sna_1d_atomic ylist_r, ylist_i;
 
   // derivatives of data
   t_sna_2d dulist_r, dulist_i;
@@ -178,7 +178,7 @@ inline
   void compute_uarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
                       double, double, double,
                       double, double); // compute_ui
-  KOKKOS_INLINE_FUNCTION
+  inline
   double deltacg(int, int, int);  // init_clebsch_gordan
 
 inline

From ea2e73119da7c6c7633da5073d8cef8ed8e05b5c Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 28 Jun 2019 11:23:24 -0600
Subject: [PATCH 362/760] Update Kokkos library in LAMMPS to v2.9.00

---
 lib/kokkos/CHANGELOG.md                       |   34 +
 lib/kokkos/Makefile.kokkos                    |  111 +-
 lib/kokkos/Makefile.targets                   |   13 +-
 .../algorithms/cmake/Dependencies.cmake       |    2 +-
 lib/kokkos/algorithms/src/Kokkos_Sort.hpp     |    2 +
 .../algorithms/unit_tests/CMakeLists.txt      |    6 +
 lib/kokkos/algorithms/unit_tests/Makefile     |   12 +
 lib/kokkos/algorithms/unit_tests/TestHPX.cpp  |   96 +
 lib/kokkos/algorithms/unit_tests/TestSort.hpp |    8 +-
 lib/kokkos/cmake/kokkos_build.cmake           |   24 +-
 lib/kokkos/cmake/kokkos_functions.cmake       |    2 +-
 lib/kokkos/cmake/kokkos_options.cmake         |   41 +-
 lib/kokkos/cmake/kokkos_settings.cmake        |    6 +
 lib/kokkos/cmake/tribits.cmake                |    8 +
 .../containers/cmake/Dependencies.cmake       |    2 +-
 .../performance_tests/CMakeLists.txt          |    4 +
 .../containers/performance_tests/Makefile     |   12 +
 .../performance_tests/TestDynRankView.hpp     |   12 +-
 .../performance_tests/TestGlobal2LocalIds.hpp |    6 +-
 .../containers/performance_tests/TestHPX.cpp  |  130 ++
 .../performance_tests/TestScatterView.hpp     |    2 +
 .../TestUnorderedMapPerformance.hpp           |    4 +-
 lib/kokkos/containers/src/Kokkos_Bitset.hpp   |   26 +-
 lib/kokkos/containers/src/Kokkos_DualView.hpp |    4 +-
 .../containers/src/Kokkos_DynRankView.hpp     |   19 +-
 .../containers/src/Kokkos_DynamicView.hpp     |   14 +-
 .../containers/src/Kokkos_OffsetView.hpp      |   16 +-
 .../containers/src/Kokkos_ScatterView.hpp     |  405 +++-
 .../containers/src/Kokkos_UnorderedMap.hpp    |    8 +-
 lib/kokkos/containers/src/Kokkos_Vector.hpp   |    4 +-
 .../containers/unit_tests/CMakeLists.txt      |   25 +
 lib/kokkos/containers/unit_tests/Makefile     |   26 +
 .../containers/unit_tests/TestBitset.hpp      |    6 +-
 .../containers/unit_tests/TestDynViewAPI.hpp  |    2 +
 .../unit_tests/TestErrorReporter.hpp          |    2 +
 .../containers/unit_tests/TestScatterView.hpp |  452 +++-
 .../unit_tests/TestUnorderedMap.hpp           |   14 +-
 .../unit_tests/hpx/TestHPX_BitSet.cpp         |   47 +
 .../unit_tests/hpx/TestHPX_Category.hpp       |   65 +
 .../unit_tests/hpx/TestHPX_DualView.cpp       |   47 +
 .../hpx/TestHPX_DynRankViewAPI_generic.cpp    |   47 +
 .../hpx/TestHPX_DynRankViewAPI_rank12345.cpp  |   47 +
 .../hpx/TestHPX_DynRankViewAPI_rank67.cpp     |   47 +
 .../unit_tests/hpx/TestHPX_DynamicView.cpp    |   47 +
 .../unit_tests/hpx/TestHPX_ErrorReporter.cpp  |   47 +
 .../unit_tests/hpx/TestHPX_OffsetView.cpp     |   47 +
 .../unit_tests/hpx/TestHPX_ScatterView.cpp    |   47 +
 .../unit_tests/hpx/TestHPX_StaticCrsGraph.cpp |   47 +
 .../unit_tests/hpx/TestHPX_UnorderedMap.cpp   |   47 +
 .../unit_tests/hpx/TestHPX_Vector.cpp         |   47 +
 .../hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp   |   47 +
 lib/kokkos/core/cmake/Dependencies.cmake      |    2 +-
 lib/kokkos/core/perf_test/CMakeLists.txt      |    1 +
 lib/kokkos/core/perf_test/Makefile            |    1 +
 .../core/perf_test/PerfTestBlasKernels.hpp    |   75 +-
 .../core/perf_test/PerfTestGramSchmidt.cpp    |    2 +-
 lib/kokkos/core/perf_test/PerfTestHexGrad.cpp |    4 +-
 lib/kokkos/core/perf_test/PerfTestMDRange.hpp |   24 +-
 .../PerfTest_ExecSpacePartitioning.cpp        |  564 +++++
 .../core/perf_test/PerfTest_ViewAllocate.cpp  |    1 +
 .../core/perf_test/PerfTest_ViewCopy.hpp      |    5 +
 .../core/perf_test/PerfTest_ViewFill.hpp      |    5 +
 .../core/perf_test/PerfTest_ViewResize.hpp    |   10 +
 lib/kokkos/core/perf_test/test_atomic.cpp     |   40 +-
 lib/kokkos/core/perf_test/test_mempool.cpp    |    1 +
 lib/kokkos/core/perf_test/test_taskdag.cpp    |   45 +-
 lib/kokkos/core/src/CMakeLists.txt            |   10 +
 lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp  |  419 ----
 lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp |   12 +-
 .../Cuda/Kokkos_Cuda_Atomic_Intrinsics.hpp    |  657 ++++++
 ...uda_Atomic_Intrinsics_Restore_Builtins.hpp |   68 +
 ...pp => Kokkos_Cuda_BlockSize_Deduction.hpp} |  131 +-
 ...Cuda_Impl.cpp => Kokkos_Cuda_Instance.cpp} |  200 +-
 .../core/src/Cuda/Kokkos_Cuda_Instance.hpp    |  156 ++
 .../src/Cuda/Kokkos_Cuda_KernelLaunch.hpp     |  579 +++++
 .../core/src/Cuda/Kokkos_Cuda_Parallel.hpp    |  719 ++----
 .../core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp  |   17 +-
 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp |  190 +-
 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp |  728 ++++--
 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp |  178 +-
 lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp |    2 +-
 .../src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp  |    3 +-
 lib/kokkos/core/src/HPX/Kokkos_HPX.cpp        |  152 ++
 .../Kokkos_HPX_Task.cpp}                      |   41 +-
 lib/kokkos/core/src/HPX/Kokkos_HPX_Task.hpp   |  298 +++
 .../src/HPX/Kokkos_HPX_ViewCopyETIAvail.hpp   |   57 +
 .../src/HPX/Kokkos_HPX_ViewCopyETIDecl.hpp    |   57 +
 .../src/HPX/Kokkos_HPX_WorkGraphPolicy.hpp    |  116 +
 .../core/src/KokkosExp_MDRangePolicy.hpp      |   79 +-
 lib/kokkos/core/src/Kokkos_Atomic.hpp         |   15 +
 lib/kokkos/core/src/Kokkos_Complex.hpp        |    6 +-
 lib/kokkos/core/src/Kokkos_Concepts.hpp       |   54 +-
 lib/kokkos/core/src/Kokkos_CopyViews.hpp      |  860 ++++++-
 lib/kokkos/core/src/Kokkos_Core.hpp           |    5 +
 lib/kokkos/core/src/Kokkos_Core_fwd.hpp       |   10 +
 lib/kokkos/core/src/Kokkos_Crs.hpp            |    4 +-
 lib/kokkos/core/src/Kokkos_Cuda.hpp           |   41 +-
 lib/kokkos/core/src/Kokkos_ExecPolicy.hpp     |  175 +-
 lib/kokkos/core/src/Kokkos_Extents.hpp        |  186 ++
 lib/kokkos/core/src/Kokkos_Future.hpp         |  567 +++++
 lib/kokkos/core/src/Kokkos_HPX.hpp            | 1999 +++++++++++++++++
 lib/kokkos/core/src/Kokkos_HostSpace.hpp      |   13 +-
 lib/kokkos/core/src/Kokkos_Layout.hpp         |   21 +-
 lib/kokkos/core/src/Kokkos_Macros.hpp         |  112 +-
 lib/kokkos/core/src/Kokkos_MemoryPool.hpp     |    6 +
 lib/kokkos/core/src/Kokkos_MemoryTraits.hpp   |    9 +-
 lib/kokkos/core/src/Kokkos_OpenMP.hpp         |    8 +-
 lib/kokkos/core/src/Kokkos_Pair.hpp           |    9 +
 lib/kokkos/core/src/Kokkos_Parallel.hpp       |    4 +-
 .../core/src/Kokkos_Parallel_Reduce.hpp       |  257 ++-
 .../core/src/Kokkos_PointerOwnership.hpp      |   74 +
 lib/kokkos/core/src/Kokkos_ROCm.hpp           |    9 +-
 lib/kokkos/core/src/Kokkos_Serial.hpp         |   26 +-
 lib/kokkos/core/src/Kokkos_TaskScheduler.hpp  | 1110 ++++-----
 .../core/src/Kokkos_TaskScheduler_fwd.hpp     |  249 ++
 lib/kokkos/core/src/Kokkos_Threads.hpp        |    6 +
 lib/kokkos/core/src/Kokkos_View.hpp           |   64 +-
 .../core/src/Kokkos_WorkGraphPolicy.hpp       |   13 +-
 lib/kokkos/core/src/Makefile                  |    8 +
 .../core/src/Makefile.generate_build_files    |    5 +-
 .../core/src/Makefile.generate_header_lists   |    4 +
 .../core/src/OpenMP/Kokkos_OpenMP_Exec.cpp    |    4 +
 .../core/src/OpenMP/Kokkos_OpenMP_Exec.hpp    |    5 +
 .../src/OpenMP/Kokkos_OpenMP_Parallel.hpp     |   25 +-
 .../core/src/OpenMP/Kokkos_OpenMP_Task.cpp    |  220 +-
 .../core/src/OpenMP/Kokkos_OpenMP_Task.hpp    |  384 +++-
 .../core/src/OpenMP/Kokkos_OpenMP_Team.hpp    |   23 +-
 .../OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp  |    5 +-
 .../Kokkos_OpenMPTarget_Parallel.hpp          |   16 +-
 .../src/Qthreads/Kokkos_Qthreads_Parallel.hpp |    1 -
 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp |    2 +-
 .../core/src/ROCm/Kokkos_ROCm_Parallel.hpp    |   25 +-
 .../core/src/Threads/Kokkos_ThreadsExec.cpp   |    4 +
 .../core/src/Threads/Kokkos_ThreadsExec.hpp   |    4 +
 .../core/src/Threads/Kokkos_ThreadsTeam.hpp   |  169 +-
 .../src/Threads/Kokkos_Threads_Parallel.hpp   |    1 -
 lib/kokkos/core/src/eti/CMakeLists.txt        |    3 +
 lib/kokkos/core/src/eti/HPX/CMakeLists.txt    |  148 ++
 ...TIInst_int64_t_double_LayoutLeft_Rank1.cpp |   54 +
 ...TIInst_int64_t_double_LayoutLeft_Rank2.cpp |   54 +
 ...TIInst_int64_t_double_LayoutLeft_Rank3.cpp |   54 +
 ...TIInst_int64_t_double_LayoutLeft_Rank4.cpp |   54 +
 ...TIInst_int64_t_double_LayoutLeft_Rank5.cpp |   54 +
 ...TIInst_int64_t_double_LayoutLeft_Rank8.cpp |   54 +
 ...IInst_int64_t_double_LayoutRight_Rank1.cpp |   54 +
 ...IInst_int64_t_double_LayoutRight_Rank2.cpp |   54 +
 ...IInst_int64_t_double_LayoutRight_Rank3.cpp |   54 +
 ...IInst_int64_t_double_LayoutRight_Rank4.cpp |   54 +
 ...IInst_int64_t_double_LayoutRight_Rank5.cpp |   54 +
 ...IInst_int64_t_double_LayoutRight_Rank8.cpp |   54 +
 ...Inst_int64_t_double_LayoutStride_Rank1.cpp |   54 +
 ...Inst_int64_t_double_LayoutStride_Rank2.cpp |   54 +
 ...Inst_int64_t_double_LayoutStride_Rank3.cpp |   54 +
 ...Inst_int64_t_double_LayoutStride_Rank4.cpp |   54 +
 ...Inst_int64_t_double_LayoutStride_Rank5.cpp |   54 +
 ...Inst_int64_t_double_LayoutStride_Rank8.cpp |   54 +
 ...ETIInst_int64_t_float_LayoutLeft_Rank1.cpp |   54 +
 ...ETIInst_int64_t_float_LayoutLeft_Rank2.cpp |   54 +
 ...ETIInst_int64_t_float_LayoutLeft_Rank3.cpp |   54 +
 ...ETIInst_int64_t_float_LayoutLeft_Rank4.cpp |   54 +
 ...ETIInst_int64_t_float_LayoutLeft_Rank5.cpp |   54 +
 ...ETIInst_int64_t_float_LayoutLeft_Rank8.cpp |   54 +
 ...TIInst_int64_t_float_LayoutRight_Rank1.cpp |   54 +
 ...TIInst_int64_t_float_LayoutRight_Rank2.cpp |   54 +
 ...TIInst_int64_t_float_LayoutRight_Rank3.cpp |   54 +
 ...TIInst_int64_t_float_LayoutRight_Rank4.cpp |   54 +
 ...TIInst_int64_t_float_LayoutRight_Rank5.cpp |   54 +
 ...TIInst_int64_t_float_LayoutRight_Rank8.cpp |   54 +
 ...IInst_int64_t_float_LayoutStride_Rank1.cpp |   54 +
 ...IInst_int64_t_float_LayoutStride_Rank2.cpp |   54 +
 ...IInst_int64_t_float_LayoutStride_Rank3.cpp |   54 +
 ...IInst_int64_t_float_LayoutStride_Rank4.cpp |   54 +
 ...IInst_int64_t_float_LayoutStride_Rank5.cpp |   54 +
 ...IInst_int64_t_float_LayoutStride_Rank8.cpp |   54 +
 ...IInst_int64_t_int64_t_LayoutLeft_Rank1.cpp |   54 +
 ...IInst_int64_t_int64_t_LayoutLeft_Rank2.cpp |   54 +
 ...IInst_int64_t_int64_t_LayoutLeft_Rank3.cpp |   54 +
 ...IInst_int64_t_int64_t_LayoutLeft_Rank4.cpp |   54 +
 ...IInst_int64_t_int64_t_LayoutLeft_Rank5.cpp |   54 +
 ...IInst_int64_t_int64_t_LayoutLeft_Rank8.cpp |   54 +
 ...Inst_int64_t_int64_t_LayoutRight_Rank1.cpp |   54 +
 ...Inst_int64_t_int64_t_LayoutRight_Rank2.cpp |   54 +
 ...Inst_int64_t_int64_t_LayoutRight_Rank3.cpp |   54 +
 ...Inst_int64_t_int64_t_LayoutRight_Rank4.cpp |   54 +
 ...Inst_int64_t_int64_t_LayoutRight_Rank5.cpp |   54 +
 ...Inst_int64_t_int64_t_LayoutRight_Rank8.cpp |   54 +
 ...nst_int64_t_int64_t_LayoutStride_Rank1.cpp |   54 +
 ...nst_int64_t_int64_t_LayoutStride_Rank2.cpp |   54 +
 ...nst_int64_t_int64_t_LayoutStride_Rank3.cpp |   54 +
 ...nst_int64_t_int64_t_LayoutStride_Rank4.cpp |   54 +
 ...nst_int64_t_int64_t_LayoutStride_Rank5.cpp |   54 +
 ...nst_int64_t_int64_t_LayoutStride_Rank8.cpp |   54 +
 ...pyETIInst_int64_t_int_LayoutLeft_Rank1.cpp |   54 +
 ...pyETIInst_int64_t_int_LayoutLeft_Rank2.cpp |   54 +
 ...pyETIInst_int64_t_int_LayoutLeft_Rank3.cpp |   54 +
 ...pyETIInst_int64_t_int_LayoutLeft_Rank4.cpp |   54 +
 ...pyETIInst_int64_t_int_LayoutLeft_Rank5.cpp |   54 +
 ...pyETIInst_int64_t_int_LayoutLeft_Rank8.cpp |   54 +
 ...yETIInst_int64_t_int_LayoutRight_Rank1.cpp |   54 +
 ...yETIInst_int64_t_int_LayoutRight_Rank2.cpp |   54 +
 ...yETIInst_int64_t_int_LayoutRight_Rank3.cpp |   54 +
 ...yETIInst_int64_t_int_LayoutRight_Rank4.cpp |   54 +
 ...yETIInst_int64_t_int_LayoutRight_Rank5.cpp |   54 +
 ...yETIInst_int64_t_int_LayoutRight_Rank8.cpp |   54 +
 ...ETIInst_int64_t_int_LayoutStride_Rank1.cpp |   54 +
 ...ETIInst_int64_t_int_LayoutStride_Rank2.cpp |   54 +
 ...ETIInst_int64_t_int_LayoutStride_Rank3.cpp |   54 +
 ...ETIInst_int64_t_int_LayoutStride_Rank4.cpp |   54 +
 ...ETIInst_int64_t_int_LayoutStride_Rank5.cpp |   54 +
 ...ETIInst_int64_t_int_LayoutStride_Rank8.cpp |   54 +
 ...opyETIInst_int_double_LayoutLeft_Rank1.cpp |   54 +
 ...opyETIInst_int_double_LayoutLeft_Rank2.cpp |   54 +
 ...opyETIInst_int_double_LayoutLeft_Rank3.cpp |   54 +
 ...opyETIInst_int_double_LayoutLeft_Rank4.cpp |   54 +
 ...opyETIInst_int_double_LayoutLeft_Rank5.cpp |   54 +
 ...opyETIInst_int_double_LayoutLeft_Rank8.cpp |   54 +
 ...pyETIInst_int_double_LayoutRight_Rank1.cpp |   54 +
 ...pyETIInst_int_double_LayoutRight_Rank2.cpp |   54 +
 ...pyETIInst_int_double_LayoutRight_Rank3.cpp |   54 +
 ...pyETIInst_int_double_LayoutRight_Rank4.cpp |   54 +
 ...pyETIInst_int_double_LayoutRight_Rank5.cpp |   54 +
 ...pyETIInst_int_double_LayoutRight_Rank8.cpp |   54 +
 ...yETIInst_int_double_LayoutStride_Rank1.cpp |   54 +
 ...yETIInst_int_double_LayoutStride_Rank2.cpp |   54 +
 ...yETIInst_int_double_LayoutStride_Rank3.cpp |   54 +
 ...yETIInst_int_double_LayoutStride_Rank4.cpp |   54 +
 ...yETIInst_int_double_LayoutStride_Rank5.cpp |   54 +
 ...yETIInst_int_double_LayoutStride_Rank8.cpp |   54 +
 ...CopyETIInst_int_float_LayoutLeft_Rank1.cpp |   54 +
 ...CopyETIInst_int_float_LayoutLeft_Rank2.cpp |   54 +
 ...CopyETIInst_int_float_LayoutLeft_Rank3.cpp |   54 +
 ...CopyETIInst_int_float_LayoutLeft_Rank4.cpp |   54 +
 ...CopyETIInst_int_float_LayoutLeft_Rank5.cpp |   54 +
 ...CopyETIInst_int_float_LayoutLeft_Rank8.cpp |   54 +
 ...opyETIInst_int_float_LayoutRight_Rank1.cpp |   54 +
 ...opyETIInst_int_float_LayoutRight_Rank2.cpp |   54 +
 ...opyETIInst_int_float_LayoutRight_Rank3.cpp |   54 +
 ...opyETIInst_int_float_LayoutRight_Rank4.cpp |   54 +
 ...opyETIInst_int_float_LayoutRight_Rank5.cpp |   54 +
 ...opyETIInst_int_float_LayoutRight_Rank8.cpp |   54 +
 ...pyETIInst_int_float_LayoutStride_Rank1.cpp |   54 +
 ...pyETIInst_int_float_LayoutStride_Rank2.cpp |   54 +
 ...pyETIInst_int_float_LayoutStride_Rank3.cpp |   54 +
 ...pyETIInst_int_float_LayoutStride_Rank4.cpp |   54 +
 ...pyETIInst_int_float_LayoutStride_Rank5.cpp |   54 +
 ...pyETIInst_int_float_LayoutStride_Rank8.cpp |   54 +
 ...pyETIInst_int_int64_t_LayoutLeft_Rank1.cpp |   54 +
 ...pyETIInst_int_int64_t_LayoutLeft_Rank2.cpp |   54 +
 ...pyETIInst_int_int64_t_LayoutLeft_Rank3.cpp |   54 +
 ...pyETIInst_int_int64_t_LayoutLeft_Rank4.cpp |   54 +
 ...pyETIInst_int_int64_t_LayoutLeft_Rank5.cpp |   54 +
 ...pyETIInst_int_int64_t_LayoutLeft_Rank8.cpp |   54 +
 ...yETIInst_int_int64_t_LayoutRight_Rank1.cpp |   54 +
 ...yETIInst_int_int64_t_LayoutRight_Rank2.cpp |   54 +
 ...yETIInst_int_int64_t_LayoutRight_Rank3.cpp |   54 +
 ...yETIInst_int_int64_t_LayoutRight_Rank4.cpp |   54 +
 ...yETIInst_int_int64_t_LayoutRight_Rank5.cpp |   54 +
 ...yETIInst_int_int64_t_LayoutRight_Rank8.cpp |   54 +
 ...ETIInst_int_int64_t_LayoutStride_Rank1.cpp |   54 +
 ...ETIInst_int_int64_t_LayoutStride_Rank2.cpp |   54 +
 ...ETIInst_int_int64_t_LayoutStride_Rank3.cpp |   54 +
 ...ETIInst_int_int64_t_LayoutStride_Rank4.cpp |   54 +
 ...ETIInst_int_int64_t_LayoutStride_Rank5.cpp |   54 +
 ...ETIInst_int_int64_t_LayoutStride_Rank8.cpp |   54 +
 ...ewCopyETIInst_int_int_LayoutLeft_Rank1.cpp |   54 +
 ...ewCopyETIInst_int_int_LayoutLeft_Rank2.cpp |   54 +
 ...ewCopyETIInst_int_int_LayoutLeft_Rank3.cpp |   54 +
 ...ewCopyETIInst_int_int_LayoutLeft_Rank4.cpp |   54 +
 ...ewCopyETIInst_int_int_LayoutLeft_Rank5.cpp |   54 +
 ...ewCopyETIInst_int_int_LayoutLeft_Rank8.cpp |   54 +
 ...wCopyETIInst_int_int_LayoutRight_Rank1.cpp |   54 +
 ...wCopyETIInst_int_int_LayoutRight_Rank2.cpp |   54 +
 ...wCopyETIInst_int_int_LayoutRight_Rank3.cpp |   54 +
 ...wCopyETIInst_int_int_LayoutRight_Rank4.cpp |   54 +
 ...wCopyETIInst_int_int_LayoutRight_Rank5.cpp |   54 +
 ...wCopyETIInst_int_int_LayoutRight_Rank8.cpp |   54 +
 ...CopyETIInst_int_int_LayoutStride_Rank1.cpp |   54 +
 ...CopyETIInst_int_int_LayoutStride_Rank2.cpp |   54 +
 ...CopyETIInst_int_int_LayoutStride_Rank3.cpp |   54 +
 ...CopyETIInst_int_int_LayoutStride_Rank4.cpp |   54 +
 ...CopyETIInst_int_int_LayoutStride_Rank5.cpp |   54 +
 ...CopyETIInst_int_int_LayoutStride_Rank8.cpp |   54 +
 lib/kokkos/core/src/eti/HPX/Makefile.eti_HPX  |  288 +++
 .../core/src/impl/Kokkos_AnalyzePolicy.hpp    |   31 +-
 .../Kokkos_Atomic_Compare_Exchange_Strong.hpp |  167 +-
 .../Kokkos_Atomic_Compare_Exchange_Weak.hpp   |  418 ++++
 .../core/src/impl/Kokkos_Atomic_Fetch_Add.hpp |   14 +-
 .../core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp |   24 +-
 .../core/src/impl/Kokkos_Atomic_Generic.hpp   |   28 +-
 .../core/src/impl/Kokkos_Atomic_Load.hpp      |  266 +++
 .../src/impl/Kokkos_Atomic_Memory_Order.hpp   |  122 +
 .../core/src/impl/Kokkos_Atomic_Store.hpp     |  258 +++
 lib/kokkos/core/src/impl/Kokkos_ChaseLev.hpp  |  314 +++
 lib/kokkos/core/src/impl/Kokkos_Core.cpp      |   52 +-
 lib/kokkos/core/src/impl/Kokkos_EBO.hpp       |  343 +++
 lib/kokkos/core/src/impl/Kokkos_Error.hpp     |   48 +
 .../src/impl/Kokkos_FixedBufferMemoryPool.hpp |  307 +++
 .../core/src/impl/Kokkos_FunctorAdapter.hpp   |    5 +-
 lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp |   12 +-
 .../src/impl/Kokkos_HostSpace_deepcopy.cpp    |  134 ++
 .../src/impl/Kokkos_HostSpace_deepcopy.hpp    |   54 +
 .../core/src/impl/Kokkos_HostThreadTeam.hpp   |  292 ++-
 lib/kokkos/core/src/impl/Kokkos_LIFO.hpp      |  431 ++++
 .../core/src/impl/Kokkos_LinkedListNode.hpp   |  206 ++
 .../src/impl/Kokkos_MemoryPoolAllocator.hpp   |  140 ++
 .../src/impl/Kokkos_MultipleTaskQueue.hpp     |  616 +++++
 .../core/src/impl/Kokkos_OptionalRef.hpp      |  242 ++
 .../core/src/impl/Kokkos_Serial_Task.cpp      |   99 +-
 .../core/src/impl/Kokkos_Serial_Task.hpp      |  223 +-
 .../core/src/impl/Kokkos_SharedAlloc.cpp      |   37 +-
 .../src/impl/Kokkos_SimpleTaskScheduler.hpp   |  646 ++++++
 .../core/src/impl/Kokkos_SingleTaskQueue.hpp  |  207 ++
 lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp  |  329 +++
 lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp  |  758 +++++++
 .../core/src/impl/Kokkos_TaskPolicyData.hpp   |  195 ++
 lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp |  388 +---
 .../core/src/impl/Kokkos_TaskQueueCommon.hpp  |  569 +++++
 .../impl/Kokkos_TaskQueueMemoryManager.hpp    |  251 +++
 .../src/impl/Kokkos_TaskQueueMultiple.hpp     |  286 +++
 .../impl/Kokkos_TaskQueueMultiple_impl.hpp    |   72 +
 .../core/src/impl/Kokkos_TaskQueue_impl.hpp   |  119 +-
 .../core/src/impl/Kokkos_TaskResult.hpp       |  151 ++
 .../core/src/impl/Kokkos_TaskTeamMember.hpp   |  135 ++
 lib/kokkos/core/src/impl/Kokkos_Traits.hpp    |   48 +
 .../core/src/impl/Kokkos_VLAEmulation.hpp     |  295 +++
 lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp |    2 +
 .../core/src/impl/Kokkos_ViewMapping.hpp      |  146 +-
 lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp  |   12 +
 lib/kokkos/core/unit_test/CMakeLists.txt      |  682 +++++-
 lib/kokkos/core/unit_test/Makefile            |  521 +++--
 lib/kokkos/core/unit_test/TestAtomic.hpp      |   20 +-
 .../core/unit_test/TestAtomicOperations.hpp   |   52 +-
 .../TestAtomicOperations_complexdouble.hpp    |   57 +
 .../TestAtomicOperations_complexfloat.hpp     |   57 +
 lib/kokkos/core/unit_test/TestCXX11.hpp       |    2 +
 .../core/unit_test/TestCompilerMacros.hpp     |    2 +-
 lib/kokkos/core/unit_test/TestDeepCopy.hpp    |  167 ++
 .../unit_test/TestDefaultDeviceTypeInit.hpp   |    8 +
 .../core/unit_test/TestLocalDeepCopy.hpp      |  904 ++++++++
 lib/kokkos/core/unit_test/TestMDRange.hpp     |    5 +
 .../core/unit_test/TestPolicyConstruction.hpp |    3 +
 .../unit_test/TestReduceCombinatorical.hpp    |    6 +
 .../core/unit_test/TestReduceDeviceView.hpp   |    8 +-
 lib/kokkos/core/unit_test/TestReducers.hpp    |   11 +
 lib/kokkos/core/unit_test/TestScan.hpp        |    7 +-
 lib/kokkos/core/unit_test/TestSharedAlloc.hpp |   12 +-
 .../core/unit_test/TestTaskScheduler.hpp      |  470 +++-
 .../unit_test/TestTaskScheduler_single.hpp    |   92 +
 lib/kokkos/core/unit_test/TestTeam.hpp        |   14 +-
 lib/kokkos/core/unit_test/TestTeamVector.hpp  |   53 +-
 .../core/unit_test/TestTeamVectorRange.hpp    |  464 ++++
 lib/kokkos/core/unit_test/TestTile.hpp        |    7 +
 lib/kokkos/core/unit_test/TestViewAPI.hpp     |   46 +-
 lib/kokkos/core/unit_test/TestViewAPI_e.hpp   |   42 +
 .../core/unit_test/TestViewMapping_a.hpp      |    6 +-
 .../core/unit_test/TestViewMapping_b.hpp      |    6 +-
 .../unit_test/TestViewMapping_subview.hpp     |    1 +
 lib/kokkos/core/unit_test/TestViewSubview.hpp |  204 ++
 lib/kokkos/core/unit_test/TestWorkGraph.hpp   |    1 +
 ...estCuda_AtomicOperations_complexdouble.cpp |   46 +
 ...TestCuda_AtomicOperations_complexfloat.cpp |   46 +
 .../cuda/TestCuda_DeepCopyAlignment.cpp       |   48 +
 ..._InterOp.cpp => TestCuda_InterOp_Init.cpp} |    0
 .../cuda/TestCuda_InterOp_Streams.cpp         |  180 ++
 .../unit_test/cuda/TestCuda_LocalDeepCopy.cpp |   46 +
 .../core/unit_test/cuda/TestCuda_Spaces.cpp   |    6 +-
 .../unit_test/cuda/TestCuda_SubView_a.cpp     |    7 +
 .../cuda/TestCuda_TeamVectorRange.cpp         |   48 +
 .../hpx/TestHPX_AtomicOperations_double.cpp   |   46 +
 .../hpx/TestHPX_AtomicOperations_float.cpp    |   46 +
 .../hpx/TestHPX_AtomicOperations_int.cpp      |   46 +
 .../hpx/TestHPX_AtomicOperations_longint.cpp  |   46 +
 .../TestHPX_AtomicOperations_longlongint.cpp  |   46 +
 .../TestHPX_AtomicOperations_unsignedint.cpp  |   46 +
 ...stHPX_AtomicOperations_unsignedlongint.cpp |   46 +
 .../unit_test/hpx/TestHPX_AtomicViews.cpp     |   47 +
 .../core/unit_test/hpx/TestHPX_Atomics.cpp    |   46 +
 .../core/unit_test/hpx/TestHPX_Category.hpp   |   65 +
 .../core/unit_test/hpx/TestHPX_Complex.cpp    |   47 +
 lib/kokkos/core/unit_test/hpx/TestHPX_Crs.cpp |   45 +
 .../core/unit_test/hpx/TestHPX_Init.cpp       |   50 +
 .../core/unit_test/hpx/TestHPX_InterOp.cpp    |   56 +
 .../core/unit_test/hpx/TestHPX_MDRange_a.cpp  |   47 +
 .../core/unit_test/hpx/TestHPX_MDRange_b.cpp  |   47 +
 .../core/unit_test/hpx/TestHPX_MDRange_c.cpp  |   47 +
 .../core/unit_test/hpx/TestHPX_MDRange_d.cpp  |   47 +
 .../core/unit_test/hpx/TestHPX_MDRange_e.cpp  |   47 +
 .../core/unit_test/hpx/TestHPX_Other.cpp      |   43 +
 .../unit_test/hpx/TestHPX_RangePolicy.cpp     |   47 +
 .../core/unit_test/hpx/TestHPX_Reducers_a.cpp |   45 +
 .../core/unit_test/hpx/TestHPX_Reducers_b.cpp |   45 +
 .../core/unit_test/hpx/TestHPX_Reducers_c.cpp |   45 +
 .../core/unit_test/hpx/TestHPX_Reducers_d.cpp |   45 +
 .../core/unit_test/hpx/TestHPX_Reductions.cpp |   46 +
 .../core/unit_test/hpx/TestHPX_Scan.cpp       |   47 +
 .../unit_test/hpx/TestHPX_SharedAlloc.cpp     |   55 +
 .../core/unit_test/hpx/TestHPX_SubView_a.cpp  |  104 +
 .../core/unit_test/hpx/TestHPX_SubView_b.cpp  |   63 +
 .../unit_test/hpx/TestHPX_SubView_c01.cpp     |   54 +
 .../unit_test/hpx/TestHPX_SubView_c02.cpp     |   54 +
 .../unit_test/hpx/TestHPX_SubView_c03.cpp     |   54 +
 .../unit_test/hpx/TestHPX_SubView_c04.cpp     |   54 +
 .../unit_test/hpx/TestHPX_SubView_c05.cpp     |   54 +
 .../unit_test/hpx/TestHPX_SubView_c06.cpp     |   54 +
 .../unit_test/hpx/TestHPX_SubView_c07.cpp     |   54 +
 .../unit_test/hpx/TestHPX_SubView_c08.cpp     |   54 +
 .../unit_test/hpx/TestHPX_SubView_c09.cpp     |   54 +
 .../unit_test/hpx/TestHPX_SubView_c10.cpp     |   54 +
 .../unit_test/hpx/TestHPX_SubView_c11.cpp     |   54 +
 .../unit_test/hpx/TestHPX_SubView_c12.cpp     |   54 +
 .../unit_test/hpx/TestHPX_SubView_c13.cpp     |   54 +
 .../unit_test/hpx/TestHPX_SubView_c_all.cpp   |   13 +
 .../core/unit_test/hpx/TestHPX_Task.cpp       |   47 +
 .../core/unit_test/hpx/TestHPX_Team.cpp       |   75 +
 .../hpx/TestHPX_TeamReductionScan.cpp         |   81 +
 .../unit_test/hpx/TestHPX_TeamScratch.cpp     |   83 +
 .../unit_test/hpx/TestHPX_TeamVectorRange.cpp |   48 +
 .../unit_test/hpx/TestHPX_UniqueToken.cpp     |   46 +
 .../core/unit_test/hpx/TestHPX_ViewAPI_a.cpp  |   45 +
 .../core/unit_test/hpx/TestHPX_ViewAPI_b.cpp  |   45 +
 .../core/unit_test/hpx/TestHPX_ViewAPI_c.cpp  |   45 +
 .../core/unit_test/hpx/TestHPX_ViewAPI_d.cpp  |   45 +
 .../core/unit_test/hpx/TestHPX_ViewAPI_e.cpp  |   45 +
 .../unit_test/hpx/TestHPX_ViewMapping_a.cpp   |   46 +
 .../unit_test/hpx/TestHPX_ViewMapping_b.cpp   |   46 +
 .../hpx/TestHPX_ViewMapping_subview.cpp       |   46 +
 .../unit_test/hpx/TestHPX_ViewOfClass.cpp     |   46 +
 .../core/unit_test/hpx/TestHPX_View_64bit.cpp |   45 +
 .../core/unit_test/hpx/TestHPX_WorkGraph.cpp  |   45 +
 ...tOpenMP_AtomicOperations_complexdouble.cpp |   46 +
 ...stOpenMP_AtomicOperations_complexfloat.cpp |   46 +
 .../openmp/TestOpenMP_DeepCopyAlignment.cpp   |   45 +
 .../openmp/TestOpenMP_LocalDeepCopy.cpp       |   46 +
 .../unit_test/openmp/TestOpenMP_SubView_a.cpp |    7 +
 .../openmp/TestOpenMP_TeamVectorRange.cpp     |   48 +
 ...PTarget_AtomicOperations_complexdouble.cpp |   46 +
 ...MPTarget_AtomicOperations_complexfloat.cpp |   46 +
 .../TestOpenMPTarget_DeepCopyAlignment.cpp    |   45 +
 .../TestOpenMPTarget_SubView_a.cpp            |    7 +
 ...threads_AtomicOperations_complexdouble.cpp |   46 +
 ...qthreads_AtomicOperations_complexfloat.cpp |   46 +
 .../TestQthreads_DeepCopyAlignment.cpp        |   45 +
 .../qthreads/TestQthreads_Reductions.cpp      |    4 +-
 .../rocm/TestROCm_DeepCopyAlignment.cpp       |   45 +
 .../core/unit_test/rocm/TestROCm_Spaces.cpp   |    2 +-
 .../unit_test/rocm/TestROCm_SubView_a.cpp     |    7 +
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 lib/kokkos/example/fenl/CGSolve.hpp           |    4 +-
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 lib/kokkos/example/md_skeleton/force.cpp      |    2 +-
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 lib/kokkos/example/multi_fem/TestCuda.cpp     |   46 +-
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 506 files changed, 37043 insertions(+), 6851 deletions(-)
 create mode 100644 lib/kokkos/algorithms/unit_tests/TestHPX.cpp
 create mode 100644 lib/kokkos/containers/performance_tests/TestHPX.cpp
 create mode 100644 lib/kokkos/containers/unit_tests/hpx/TestHPX_BitSet.cpp
 create mode 100644 lib/kokkos/containers/unit_tests/hpx/TestHPX_Category.hpp
 create mode 100644 lib/kokkos/containers/unit_tests/hpx/TestHPX_DualView.cpp
 create mode 100644 lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_generic.cpp
 create mode 100644 lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank12345.cpp
 create mode 100644 lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank67.cpp
 create mode 100644 lib/kokkos/containers/unit_tests/hpx/TestHPX_DynamicView.cpp
 create mode 100644 lib/kokkos/containers/unit_tests/hpx/TestHPX_ErrorReporter.cpp
 create mode 100644 lib/kokkos/containers/unit_tests/hpx/TestHPX_OffsetView.cpp
 create mode 100644 lib/kokkos/containers/unit_tests/hpx/TestHPX_ScatterView.cpp
 create mode 100644 lib/kokkos/containers/unit_tests/hpx/TestHPX_StaticCrsGraph.cpp
 create mode 100644 lib/kokkos/containers/unit_tests/hpx/TestHPX_UnorderedMap.cpp
 create mode 100644 lib/kokkos/containers/unit_tests/hpx/TestHPX_Vector.cpp
 create mode 100644 lib/kokkos/containers/unit_tests/hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp
 create mode 100644 lib/kokkos/core/perf_test/PerfTest_ExecSpacePartitioning.cpp
 delete mode 100644 lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
 create mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics.hpp
 create mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics_Restore_Builtins.hpp
 rename lib/kokkos/core/src/Cuda/{Kokkos_Cuda_Internal.hpp => Kokkos_Cuda_BlockSize_Deduction.hpp} (69%)
 rename lib/kokkos/core/src/Cuda/{Kokkos_Cuda_Impl.cpp => Kokkos_Cuda_Instance.cpp} (86%)
 create mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp
 create mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp
 create mode 100644 lib/kokkos/core/src/HPX/Kokkos_HPX.cpp
 rename lib/kokkos/core/src/{impl/Kokkos_StaticAssert.hpp => HPX/Kokkos_HPX_Task.cpp} (76%)
 create mode 100644 lib/kokkos/core/src/HPX/Kokkos_HPX_Task.hpp
 create mode 100644 lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIAvail.hpp
 create mode 100644 lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIDecl.hpp
 create mode 100644 lib/kokkos/core/src/HPX/Kokkos_HPX_WorkGraphPolicy.hpp
 create mode 100644 lib/kokkos/core/src/Kokkos_Extents.hpp
 create mode 100644 lib/kokkos/core/src/Kokkos_Future.hpp
 create mode 100644 lib/kokkos/core/src/Kokkos_HPX.hpp
 create mode 100644 lib/kokkos/core/src/Kokkos_PointerOwnership.hpp
 create mode 100644 lib/kokkos/core/src/Kokkos_TaskScheduler_fwd.hpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/CMakeLists.txt
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank2.cpp
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 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank8.cpp
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 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank3.cpp
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 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp
 create mode 100644 lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp
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 create mode 100644 lib/kokkos/core/src/eti/HPX/Makefile.eti_HPX
 create mode 100644 lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Weak.hpp
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 create mode 100644 lib/kokkos/core/src/impl/Kokkos_Atomic_Memory_Order.hpp
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 rename lib/kokkos/core/unit_test/cuda/{TestCuda_InterOp.cpp => TestCuda_InterOp_Init.cpp} (100%)
 create mode 100644 lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_Streams.cpp
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diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md
index 9d503663ae..8d196e2c35 100644
--- a/lib/kokkos/CHANGELOG.md
+++ b/lib/kokkos/CHANGELOG.md
@@ -1,5 +1,39 @@
 # Change Log
 
+## [2.9.00](https://github.com/kokkos/kokkos/tree/2.9.00) (2019-06-24)
+[Full Changelog](https://github.com/kokkos/kokkos/compare/2.8.00...2.9.00)
+
+**Implemented enhancements:**
+
+- Capability: CUDA Streams [\#1723](https://github.com/kokkos/kokkos/issues/1723)
+- Capability: CUDA Stream support for parallel\_reduce [\#2061](https://github.com/kokkos/kokkos/issues/2061)
+- Capability: Feature Request: TeamVectorRange [\#713](https://github.com/kokkos/kokkos/issues/713)
+- Capability: Adding HPX backend [\#2080](https://github.com/kokkos/kokkos/issues/2080)
+- Capability: TaskScheduler to have multiple queues [\#565](https://github.com/kokkos/kokkos/issues/565)
+- Capability: Support for additional reductions in ScatterView [\#1674](https://github.com/kokkos/kokkos/issues/1674)
+- Capability: Request: deep\_copy within parallel regions [\#689](https://github.com/kokkos/kokkos/issues/689)
+- Capability: Feature Request: `create\_mirror\_view\_without\_initializing` [\#1765](https://github.com/kokkos/kokkos/issues/1765)
+- View: Use SFINAE to restrict possible View type conversions [\#2127](https://github.com/kokkos/kokkos/issues/2127)
+- Deprecation: Deprecate ExecutionSpace::fence\(\) as static function and make it non-static [\#2140](https://github.com/kokkos/kokkos/issues/2140)
+- Deprecation: Deprecate LayoutTileLeft [\#2122](https://github.com/kokkos/kokkos/issues/2122)
+- Macros: KOKKOS\_RESTRICT defined for non-Intel compilers [\#2038](https://github.com/kokkos/kokkos/issues/2038)
+
+**Fixed bugs:**
+
+- Cuda: TeamThreadRange loop count on device is passed by reference to host static constexpr [\#1733](https://github.com/kokkos/kokkos/issues/1733)
+- Cuda: Build error with relocatable device code with CUDA 10.1 GCC 7.3 [\#2134](https://github.com/kokkos/kokkos/issues/2134)
+- Cuda: cudaFuncSetCacheConfig is setting CachePreferShared too often [\#2066](https://github.com/kokkos/kokkos/issues/2066)
+- Cuda: TeamPolicy doesn't throw then created with non-viable vector length and also doesn't backscale to viable one [\#2020](https://github.com/kokkos/kokkos/issues/2020)
+- Cuda: cudaMemcpy error for large league sizes on V100 [\#1991](https://github.com/kokkos/kokkos/issues/1991)
+- Cuda: illegal warp sync in parallel\_reduce by functor on Turing 75 [\#1958](https://github.com/kokkos/kokkos/issues/1958)
+- TeamThreadRange: Inconsistent results from TeamThreadRange reduction [\#1905](https://github.com/kokkos/kokkos/issues/1905)
+- Atomics: atomic\_fetch\_oper & atomic\_oper\_fetch don't build for complex\<float\> [\#1964](https://github.com/kokkos/kokkos/issues/1964)
+- Views: Kokkos randomread Views leak memory [\#2155](https://github.com/kokkos/kokkos/issues/2155)
+- ScatterView: LayoutLeft overload currently non-functional [\#2165](https://github.com/kokkos/kokkos/issues/2165)
+- KNL: With intel 17.2.174 illegal instruction in random number test [\#2078](https://github.com/kokkos/kokkos/issues/2078)
+- Bitset: Enable copy constructor on device [\#2094](https://github.com/kokkos/kokkos/issues/2094)
+- Examples: do not compile due to template deduction error \(multi\_fem\) [\#1928](https://github.com/kokkos/kokkos/issues/1928)
+
 ## [2.8.00](https://github.com/kokkos/kokkos/tree/2.8.00) (2019-02-05)
 [Full Changelog](https://github.com/kokkos/kokkos/compare/2.7.24...2.8.00)
 
diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos
index a90e86b9f8..e9ad57f0ae 100644
--- a/lib/kokkos/Makefile.kokkos
+++ b/lib/kokkos/Makefile.kokkos
@@ -23,7 +23,7 @@ KOKKOS_DEBUG ?= "no"
 KOKKOS_USE_TPLS ?= ""
 # Options: c++11,c++14,c++1y,c++17,c++1z,c++2a
 KOKKOS_CXX_STANDARD ?= "c++11"
-# Options: aggressive_vectorization,disable_profiling,disable_deprecated_code,enable_large_mem_tests
+# Options: aggressive_vectorization,disable_profiling,enable_deprecated_code,disable_deprecated_code,enable_large_mem_tests
 KOKKOS_OPTIONS ?= ""
 # Option for setting ETI path
 KOKKOS_ETI_PATH ?= ${KOKKOS_PATH}/core/src/eti
@@ -33,11 +33,19 @@ KOKKOS_CMAKE ?= "no"
 # Options: force_uvm,use_ldg,rdc,enable_lambda
 KOKKOS_CUDA_OPTIONS ?= "enable_lambda"
 
+# Default settings specific options.
+# Options: enable_async_dispatch
+KOKKOS_HPX_OPTIONS ?= ""
+
 # Return a 1 if a string contains a substring and 0 if not
 # Note the search string should be without '"'
 # Example: $(call kokkos_has_string,"hwloc,librt",hwloc)
 #   Will return a 1
 kokkos_has_string=$(if $(findstring $2,$1),1,0)
+# Returns 1 if the path exists, 0 otherwise
+# Example: $(call kokkos_path_exists,/path/to/file)
+#   Will return a 1 if /path/to/file exists
+kokkos_path_exists=$(if $(wildcard $1),1,0)
 
 # Check for general settings.
 KOKKOS_INTERNAL_ENABLE_DEBUG := $(call kokkos_has_string,$(KOKKOS_DEBUG),yes)
@@ -58,6 +66,7 @@ KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS := $(call kokkos_has_string,$(KOKKOS_OP
 KOKKOS_INTERNAL_OPT_RANGE_AGGRESSIVE_VECTORIZATION := $(call kokkos_has_string,$(KOKKOS_OPTIONS),aggressive_vectorization)
 KOKKOS_INTERNAL_DISABLE_PROFILING := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_profiling)
 KOKKOS_INTERNAL_DISABLE_DEPRECATED_CODE := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_deprecated_code)
+KOKKOS_INTERNAL_ENABLE_DEPRECATED_CODE := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_deprecated_code)
 KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_dualview_modify_check)
 KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_profile_load_print)
 KOKKOS_INTERNAL_ENABLE_LARGE_MEM_TESTS := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_large_mem_tests)
@@ -65,6 +74,7 @@ KOKKOS_INTERNAL_CUDA_USE_LDG := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),
 KOKKOS_INTERNAL_CUDA_USE_UVM := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),force_uvm)
 KOKKOS_INTERNAL_CUDA_USE_RELOC := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),rdc)
 KOKKOS_INTERNAL_CUDA_USE_LAMBDA := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),enable_lambda)
+KOKKOS_INTERNAL_HPX_ENABLE_ASYNC_DISPATCH := $(call kokkos_has_string,$(KOKKOS_HPX_OPTIONS),enable_async_dispatch)
 KOKKOS_INTERNAL_ENABLE_ETI := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_eti)
 
 
@@ -72,12 +82,15 @@ KOKKOS_INTERNAL_ENABLE_ETI := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_
 KOKKOS_INTERNAL_USE_OPENMP := $(call kokkos_has_string,$(subst OpenMPTarget,,$(KOKKOS_DEVICES)),OpenMP)
 KOKKOS_INTERNAL_USE_PTHREADS := $(call kokkos_has_string,$(KOKKOS_DEVICES),Pthread)
 KOKKOS_INTERNAL_USE_QTHREADS := $(call kokkos_has_string,$(KOKKOS_DEVICES),Qthreads)
+KOKKOS_INTERNAL_USE_HPX := $(call kokkos_has_string,$(KOKKOS_DEVICES),HPX)
 KOKKOS_INTERNAL_USE_SERIAL := $(call kokkos_has_string,$(KOKKOS_DEVICES),Serial)
 
 ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 0)
   ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 0)
     ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 0)
-      KOKKOS_INTERNAL_USE_SERIAL := 1
+      ifeq ($(KOKKOS_INTERNAL_USE_HPX), 0)
+        KOKKOS_INTERNAL_USE_SERIAL := 1
+      endif
     endif
   endif
 endif
@@ -112,7 +125,7 @@ KOKKOS_INTERNAL_COMPILER_XL          := $(strip $(shell $(CXX) -qversion       2
 KOKKOS_INTERNAL_COMPILER_CRAY        := $(strip $(shell $(CXX) -craype-verbose 2>&1 | grep "CC-"               | wc -l))
 KOKKOS_INTERNAL_COMPILER_NVCC        := $(strip $(shell export OMPI_CXX=$(OMPI_CXX); export MPICH_CXX=$(MPICH_CXX); $(CXX) --version 2>&1 | grep nvcc | wc -l))
 KOKKOS_INTERNAL_COMPILER_CLANG       := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),clang)
-KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),apple-darwin)
+KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),Apple LLVM)
 KOKKOS_INTERNAL_COMPILER_HCC         := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),HCC)
 
 # Check Host Compiler if using NVCC through nvcc_wrapper
@@ -283,9 +296,9 @@ KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KEPLE
                                               + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37)  \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61)  \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60)  \
-					      + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \
-					      + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \
-					      + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \
+											  + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \
+											  + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \
+											  + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53))
@@ -300,19 +313,19 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0)
                                                 + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37)  \
                                                 + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61)  \
                                                 + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60)  \
-						+ $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \
-						+ $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \
-						+ $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \
+												+ $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \
+												+ $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \
+												+ $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \
                                                 + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \
                                                 + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \
                                                 + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53))
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 1)
-  ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
-    ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
-      KOKKOS_INTERNAL_NVCC_PATH := $(shell which nvcc)
-      CUDA_PATH ?= $(KOKKOS_INTERNAL_NVCC_PATH:/bin/nvcc=)
+  ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
+    KOKKOS_INTERNAL_NVCC_PATH := $(shell which nvcc)
+    CUDA_PATH ?= $(KOKKOS_INTERNAL_NVCC_PATH:/bin/nvcc=)
+    ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
       KOKKOS_INTERNAL_OPENMPTARGET_FLAG := $(KOKKOS_INTERNAL_OPENMPTARGET_FLAG) --cuda-path=$(CUDA_PATH)
     endif
   endif
@@ -441,6 +454,10 @@ ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1)
   tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_QTHREADS")
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1)
+  tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_HPX")
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1)
   tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_SERIAL")
 endif
@@ -559,9 +576,15 @@ ifeq ($(KOKKOS_INTERNAL_DISABLE_PROFILING), 0)
   tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_PROFILING")
 endif
 
-ifeq ($(KOKKOS_INTERNAL_DISABLE_DEPRECATED_CODE), 0)
-  tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEPRECATED_CODE")
+ifeq ($(KOKKOS_INTERNAL_USE_HPX), 0)
+  ifeq ($(KOKKOS_INTERNAL_ENABLE_DEPRECATED_CODE), 1)
+    tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEPRECATED_CODE")
+  endif
+  ifeq ($(KOKKOS_INTERNAL_DISABLE_DEPRECATED_CODE), 0)
+    tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEPRECATED_CODE")
+  endif
 endif
+
 ifeq ($(KOKKOS_INTERNAL_ENABLE_ETI), 1)
   tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_ETI")
 endif
@@ -593,8 +616,13 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
 
   ifeq ($(KOKKOS_INTERNAL_CUDA_USE_RELOC), 1)
     tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE")
-    KOKKOS_CXXFLAGS += --relocatable-device-code=true
-    KOKKOS_LDFLAGS += --relocatable-device-code=true
+    ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
+      KOKKOS_CXXFLAGS += -fcuda-rdc
+      KOKKOS_LDFLAGS += -fcuda-rdc
+    else
+      KOKKOS_CXXFLAGS += --relocatable-device-code=true
+      KOKKOS_LDFLAGS += --relocatable-device-code=true
+    endif
   endif
 
   ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
@@ -625,6 +653,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
   endif
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1)
+  ifeq ($(KOKKOS_INTERNAL_HPX_ENABLE_ASYNC_DISPATCH), 1)
+    tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_HPX_ASYNC_DISPATCH")
+  endif
+endif
+
 # Add Architecture flags.
 
 ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV80), 1)
@@ -908,7 +942,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
 		KOKKOS_INTERNAL_CUDA_ARCH_FLAG=--cuda-gpu-arch
 		KOKKOS_CXXFLAGS += -x cuda
   else
-    $(error Makefile.kokkos: CUDA is enabled but the compiler is neither NVCC nor Clang)
+    $(error Makefile.kokkos: CUDA is enabled but the compiler is neither NVCC nor Clang (got version string $(KOKKOS_CXX_VERSION)) )
   endif
 
   ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER30), 1)
@@ -1058,10 +1092,18 @@ endif
     ifneq ($(KOKKOS_CMAKE), yes)
       KOKKOS_CXXFLAGS += -I$(CUDA_PATH)/include
     endif
-    KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib64
-    KOKKOS_CXXLDFLAGS += -L$(CUDA_PATH)/lib64
+    ifeq ($(call kokkos_path_exists,$(CUDA_PATH)/lib64), 1)
+      KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib64
+      KOKKOS_CXXLDFLAGS += -L$(CUDA_PATH)/lib64
+      KOKKOS_TPL_LIBRARY_DIRS += $(CUDA_PATH)/lib64
+    else ifeq ($(call kokkos_path_exists,$(CUDA_PATH)/lib), 1)
+      KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib
+      KOKKOS_CXXLDFLAGS += -L$(CUDA_PATH)/lib
+      KOKKOS_TPL_LIBRARY_DIRS += $(CUDA_PATH)/lib
+    else
+      $(error Can't find CUDA library directory: no lib64 or lib directory in $(CUDA_PATH))
+    endif
     KOKKOS_TPL_INCLUDE_DIRS += $(CUDA_PATH)/include
-    KOKKOS_TPL_LIBRARY_DIRS += $(CUDA_PATH)/lib64
     ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
       KOKKOS_CXXFLAGS += --cuda-path=$(CUDA_PATH)
     endif
@@ -1124,6 +1166,33 @@ ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1)
   KOKKOS_TPL_LIBRARY_NAMES += qthread
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1)
+  KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/HPX/*.cpp)
+  KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/HPX/*.hpp)
+  ifneq ($(HPX_PATH),)
+    ifeq ($(KOKKOS_INTERNAL_ENABLE_DEBUG), 1)
+      KOKKOS_CXXFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --cflags hpx_application_debug)
+      KOKKOS_CXXLDFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --libs hpx_application_debug)
+      KOKKOS_LDFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --libs hpx_application_debug)
+    else
+      KOKKOS_CXXFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --cflags hpx_application)
+      KOKKOS_CXXLDFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --libs hpx_application)
+      KOKKOS_LDFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --libs hpx_application)
+    endif
+  else
+    ifeq ($(KOKKOS_INTERNAL_ENABLE_DEBUG), 1)
+      KOKKOS_CXXFLAGS += $(shell pkg-config --cflags hpx_application_debug)
+      KOKKOS_CXXLDFLAGS += $(shell pkg-config --libs hpx_application_debug)
+      KOKKOS_LDFLAGS += $(shell pkg-config --libs hpx_application_debug)
+    else
+      KOKKOS_CXXFLAGS += $(shell pkg-config --cflags hpx_application)
+      KOKKOS_CXXLDFLAGS += $(shell pkg-config --libs hpx_application)
+      KOKKOS_LDFLAGS += $(shell pkg-config --libs hpx_application)
+    endif
+  endif
+  KOKKOS_TPL_LIBRARY_NAMES += hpx
+endif
+
 # Explicitly set the GCC Toolchain for Clang.
 ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
   KOKKOS_INTERNAL_GCC_PATH = $(shell which g++)
diff --git a/lib/kokkos/Makefile.targets b/lib/kokkos/Makefile.targets
index 44da1e082a..e7d5a3c907 100644
--- a/lib/kokkos/Makefile.targets
+++ b/lib/kokkos/Makefile.targets
@@ -30,6 +30,8 @@ Kokkos_SharedAlloc.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_SharedAlloc.cpp
 Kokkos_MemoryPool.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_MemoryPool.cpp
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_MemoryPool.cpp
+Kokkos_HostSpace_deepcopy.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_HostSpace_deepcopy.cpp 
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_HostSpace_deepcopy.cpp
 
 ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1)
 ifeq ($(KOKKOS_INTERNAL_ENABLE_ETI), 1)
@@ -38,8 +40,8 @@ endif
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
-Kokkos_Cuda_Impl.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Impl.cpp
-	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Impl.cpp
+Kokkos_Cuda_Instance.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Instance.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Instance.cpp
 Kokkos_CudaSpace.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_CudaSpace.cpp
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_CudaSpace.cpp
 Kokkos_Cuda_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Task.cpp
@@ -92,6 +94,13 @@ ifeq ($(KOKKOS_INTERNAL_ENABLE_ETI), 1)
 endif
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1)
+Kokkos_HPX.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/HPX/Kokkos_HPX.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/HPX/Kokkos_HPX.cpp
+Kokkos_HPX_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/HPX/Kokkos_HPX_Task.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/HPX/Kokkos_HPX_Task.cpp
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
 Kokkos_OpenMPTarget_Exec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp
diff --git a/lib/kokkos/algorithms/cmake/Dependencies.cmake b/lib/kokkos/algorithms/cmake/Dependencies.cmake
index c36b62523f..1b41310681 100644
--- a/lib/kokkos/algorithms/cmake/Dependencies.cmake
+++ b/lib/kokkos/algorithms/cmake/Dependencies.cmake
@@ -1,5 +1,5 @@
 TRIBITS_PACKAGE_DEFINE_DEPENDENCIES(
   LIB_REQUIRED_PACKAGES KokkosCore KokkosContainers
-  LIB_OPTIONAL_TPLS Pthread CUDA HWLOC
+  LIB_OPTIONAL_TPLS Pthread CUDA HWLOC HPX
   TEST_OPTIONAL_TPLS CUSPARSE
   )
diff --git a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp
index 8bdd876723..7fb8505fe5 100644
--- a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp
+++ b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp
@@ -328,6 +328,8 @@ public:
 
       parallel_for("Kokkos::Sort::Copy", Kokkos::RangePolicy<execution_space>(0,len),functor);
     }
+
+    Kokkos::fence();
   }
 
   template<class ValuesViewType>
diff --git a/lib/kokkos/algorithms/unit_tests/CMakeLists.txt b/lib/kokkos/algorithms/unit_tests/CMakeLists.txt
index f5aa24e9be..e238b37c8e 100644
--- a/lib/kokkos/algorithms/unit_tests/CMakeLists.txt
+++ b/lib/kokkos/algorithms/unit_tests/CMakeLists.txt
@@ -42,6 +42,12 @@ IF(Kokkos_ENABLE_OpenMP)
   )
 ENDIF()
 
+IF(Kokkos_ENABLE_HPX)
+  LIST( APPEND SOURCES
+    TestHPX.cpp
+  )
+ENDIF()
+
 IF(Kokkos_ENABLE_Serial)
   LIST( APPEND SOURCES
     TestSerial.cpp
diff --git a/lib/kokkos/algorithms/unit_tests/Makefile b/lib/kokkos/algorithms/unit_tests/Makefile
index b5848c451e..3c862d03dc 100644
--- a/lib/kokkos/algorithms/unit_tests/Makefile
+++ b/lib/kokkos/algorithms/unit_tests/Makefile
@@ -49,6 +49,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
 	TEST_TARGETS += test-openmp
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1)
+	OBJ_HPX = TestHPX.o UnitTestMain.o gtest-all.o
+	TARGETS += KokkosAlgorithms_UnitTest_HPX
+	TEST_TARGETS += test-hpx
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1)
 	OBJ_SERIAL = TestSerial.o UnitTestMain.o gtest-all.o
 	TARGETS += KokkosAlgorithms_UnitTest_Serial
@@ -67,6 +73,9 @@ KokkosAlgorithms_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS)
 KokkosAlgorithms_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_OpenMP
 
+KokkosAlgorithms_UnitTest_HPX: $(OBJ_HPX) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(EXTRA_PATH) $(OBJ_HPX) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_HPX
+
 KokkosAlgorithms_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_Serial
 
@@ -82,6 +91,9 @@ test-threads: KokkosAlgorithms_UnitTest_Threads
 test-openmp: KokkosAlgorithms_UnitTest_OpenMP
 	./KokkosAlgorithms_UnitTest_OpenMP
 
+test-hpx: KokkosAlgorithms_UnitTest_HPX
+	./KokkosAlgorithms_UnitTest_HPX
+
 test-serial: KokkosAlgorithms_UnitTest_Serial
 	./KokkosAlgorithms_UnitTest_Serial
 
diff --git a/lib/kokkos/algorithms/unit_tests/TestHPX.cpp b/lib/kokkos/algorithms/unit_tests/TestHPX.cpp
new file mode 100644
index 0000000000..e5b7dbdb7a
--- /dev/null
+++ b/lib/kokkos/algorithms/unit_tests/TestHPX.cpp
@@ -0,0 +1,96 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_HPX
+
+#include <gtest/gtest.h>
+#include <Kokkos_Core.hpp>
+
+//----------------------------------------------------------------------------
+#include <TestRandom.hpp>
+#include <TestSort.hpp>
+#include <iomanip>
+
+namespace Test {
+
+class hpx : public ::testing::Test {
+protected:
+  static void SetUpTestCase()
+  {
+    std::cout << std::setprecision(5) << std::scientific;
+  }
+
+  static void TearDownTestCase()
+  {
+  }
+};
+
+#define HPX_RANDOM_XORSHIFT64( num_draws )                                \
+  TEST_F( hpx, Random_XorShift64 ) {   \
+      Impl::test_random<Kokkos::Random_XorShift64_Pool<Kokkos::Experimental::HPX> >(num_draws); \
+  }
+
+#define HPX_RANDOM_XORSHIFT1024( num_draws )                                \
+  TEST_F( hpx, Random_XorShift1024 ) {   \
+      Impl::test_random<Kokkos::Random_XorShift1024_Pool<Kokkos::Experimental::HPX> >(num_draws); \
+  }
+
+#define HPX_SORT_UNSIGNED( size )                                \
+  TEST_F( hpx, SortUnsigned ) {   \
+      Impl::test_sort< Kokkos::Experimental::HPX, unsigned >(size); \
+  }
+
+HPX_RANDOM_XORSHIFT64( 10240000 )
+HPX_RANDOM_XORSHIFT1024( 10130144 )
+HPX_SORT_UNSIGNED(171)
+
+#undef HPX_RANDOM_XORSHIFT64
+#undef HPX_RANDOM_XORSHIFT1024
+#undef HPX_SORT_UNSIGNED
+} // namespace test
+#else
+void KOKKOS_ALGORITHMS_UNITTESTS_TESTHPX_PREVENT_LINK_ERROR() {}
+#endif
+
diff --git a/lib/kokkos/algorithms/unit_tests/TestSort.hpp b/lib/kokkos/algorithms/unit_tests/TestSort.hpp
index e0c646c199..5fd7f09b50 100644
--- a/lib/kokkos/algorithms/unit_tests/TestSort.hpp
+++ b/lib/kokkos/algorithms/unit_tests/TestSort.hpp
@@ -225,9 +225,9 @@ void test_dynamic_view_sort(unsigned int n )
   Kokkos::Random_XorShift64_Pool<ExecutionSpace> g(1931);
   Kokkos::fill_random(keys_view,g,Kokkos::Random_XorShift64_Pool<ExecutionSpace>::generator_type::MAX_URAND);
 
-  ExecutionSpace::fence();
+  ExecutionSpace().fence();
   Kokkos::deep_copy(keys,keys_view);
-  //ExecutionSpace::fence();
+  //ExecutionSpace().fence();
 
   double sum_before = 0.0;
   double sum_after = 0.0;
@@ -237,9 +237,9 @@ void test_dynamic_view_sort(unsigned int n )
 
   Kokkos::sort(keys, 0 /* begin */ , n /* end */ );
 
-  ExecutionSpace::fence(); // Need this fence to prevent BusError with Cuda
+  ExecutionSpace().fence(); // Need this fence to prevent BusError with Cuda
   Kokkos::deep_copy( keys_view , keys );
-  //ExecutionSpace::fence();
+  //ExecutionSpace().fence();
 
   Kokkos::parallel_reduce(n,sum<ExecutionSpace, KeyType>(keys_view),sum_after);
   Kokkos::parallel_reduce(n-1,is_sorted_struct<ExecutionSpace, KeyType>(keys_view),sort_fails);
diff --git a/lib/kokkos/cmake/kokkos_build.cmake b/lib/kokkos/cmake/kokkos_build.cmake
index 8178483d01..f9b995baae 100644
--- a/lib/kokkos/cmake/kokkos_build.cmake
+++ b/lib/kokkos/cmake/kokkos_build.cmake
@@ -76,8 +76,20 @@ IF(KOKKOS_SEPARATE_LIBS)
   )
 
   foreach(lib IN LISTS KOKKOS_TPL_LIBRARY_NAMES)
-    if ("${lib}" STREQUAL "cuda")
+    if (("${lib}" STREQUAL "cuda") AND (NOT "${CMAKE_CXX_COMPILER_ID}" STREQUAL "Clang"))
       set(LIB_cuda "-lcuda")
+    elseif ("${lib}" STREQUAL "hpx")
+      find_package(HPX REQUIRED)
+      if(${HPX_FOUND})
+        target_link_libraries(kokkoscore PUBLIC ${HPX_LIBRARIES})
+        target_link_libraries(kokkoscontainers PUBLIC ${HPX_LIBRARIES})
+        target_link_libraries(kokkosalgorithms PUBLIC ${HPX_LIBRARIES})
+        target_include_directories(kokkoscore PUBLIC ${HPX_INCLUDE_DIRS})
+        target_include_directories(kokkoscontainers PUBLIC ${HPX_INCLUDE_DIRS})
+        target_include_directories(kokkosalgorithms PUBLIC ${HPX_INCLUDE_DIRS})
+      else()
+        message(ERROR "HPX not found. Check the value of HPX_DIR (= ${HPX_DIR}) or CMAKE_PREFIX_PATH (= ${CMAKE_PREFIX_PATH}).")
+      endif()
     else()
       find_library(LIB_${lib} ${lib} PATHS ${KOKKOS_TPL_LIBRARY_DIRS})
     endif()
@@ -158,8 +170,16 @@ ELSE()
   )
 
   foreach(lib IN LISTS KOKKOS_TPL_LIBRARY_NAMES)
-    if ("${lib}" STREQUAL "cuda")
+    if (("${lib}" STREQUAL "cuda") AND (NOT "${CMAKE_CXX_COMPILER_ID}" STREQUAL "Clang"))
       set(LIB_cuda "-lcuda")
+    elseif ("${lib}" STREQUAL "hpx")
+      find_package(HPX REQUIRED)
+      if(${HPX_FOUND})
+        target_link_libraries(kokkos PUBLIC ${HPX_LIBRARIES})
+        target_include_directories(kokkos PUBLIC ${HPX_INCLUDE_DIRS})
+      else()
+        message(ERROR "HPX not found. Check the value of HPX_DIR (= ${HPX_DIR}) or CMAKE_PREFIX_PATH (= ${CMAKE_PREFIX_PATH}).")
+      endif()
     else()
       find_library(LIB_${lib} ${lib} PATHS ${KOKKOS_TPL_LIBRARY_DIRS})
     endif()
diff --git a/lib/kokkos/cmake/kokkos_functions.cmake b/lib/kokkos/cmake/kokkos_functions.cmake
index bc490115af..616618753b 100644
--- a/lib/kokkos/cmake/kokkos_functions.cmake
+++ b/lib/kokkos/cmake/kokkos_functions.cmake
@@ -95,7 +95,7 @@ function(set_kokkos_cxx_compiler)
         message(FATAL_ERROR "Compiling CUDA code directly with Clang requires version 4.0.0 or higher.")
       endif()
     elseif(NOT INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA)
-      message(FATAL_ERROR "Invalid compiler for CUDA.  The compiler must be nvcc_wrapper or Clang.")
+      message(FATAL_ERROR "Invalid compiler for CUDA.  The compiler must be nvcc_wrapper or Clang, but compiler ID was ${INTERNAL_CXX_COMPILER_ID}")
     endif()
   endif()
 
diff --git a/lib/kokkos/cmake/kokkos_options.cmake b/lib/kokkos/cmake/kokkos_options.cmake
index be494e5df0..e730a94664 100644
--- a/lib/kokkos/cmake/kokkos_options.cmake
+++ b/lib/kokkos/cmake/kokkos_options.cmake
@@ -14,6 +14,7 @@ list(APPEND KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST
      OpenMP
      Pthread
      Qthread
+     HPX
      Cuda
      ROCm
      HWLOC
@@ -23,6 +24,7 @@ list(APPEND KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST
      Cuda_Relocatable_Device_Code
      Cuda_UVM
      Cuda_LDG_Intrinsic
+     HPX_ASYNC_DISPATCH
      Debug
      Debug_DualView_Modify_Check
      Debug_Bounds_Check
@@ -116,6 +118,7 @@ list(APPEND KOKKOS_DEVICES_LIST
     OpenMP        # OpenMP
     Pthread       # pthread
     Qthreads      # qthreads
+    HPX           # HPX
     Serial        # serial
     ROCm          # Relocatable device code
     )
@@ -173,6 +176,19 @@ set(KOKKOS_INTERNAL_RELOCATABLE_DEVICE_CODE rdc)
 set(KOKKOS_INTERNAL_LAMBDA enable_lambda)
 
 
+#-------------------------------------------------------------------------------
+# List of possible Options for HPX
+#-------------------------------------------------------------------------------
+# From Makefile.kokkos: Options: enable_async_dispatch
+set(KOKKOS_HPX_OPTIONS_LIST)
+list(APPEND KOKKOS_HPX_OPTIONS_LIST
+    ASYNC_DISPATCH # enable_async_dispatch
+    )
+
+# Map of cmake variables to Makefile variables
+set(KOKKOS_INTERNAL_ENABLE_ASYNC_DISPATCH enable_async_dispatch)
+
+
 #-------------------------------------------------------------------------------
 #------------------------------- Create doc strings ----------------------------
 #-------------------------------------------------------------------------------
@@ -202,6 +218,11 @@ set(KOKKOS_SEPARATE_LIBS OFF CACHE BOOL "OFF = kokkos.  ON = kokkoscore, kokkosc
 # Qthreads options.
 set(KOKKOS_QTHREADS_DIR "" CACHE PATH "Location of Qthreads library.")
 
+# HPX options.
+set(KOKKOS_HPX_DIR "" CACHE PATH "Location of HPX library.")
+
+# Whether to build separate libraries or now
+set(KOKKOS_SEPARATE_TESTS OFF CACHE BOOL "Provide unit test targets with finer granularity.")
 
 #-------------------------------------------------------------------------------
 #------------------------------- KOKKOS_DEVICES --------------------------------
@@ -215,6 +236,11 @@ IF(Trilinos_ENABLE_Kokkos)
   ELSE()
     set_kokkos_default_default(QTHREADS OFF)
   ENDIF()
+  IF(TPL_ENABLE_HPX)
+    set_kokkos_default_default(HPX ON)
+  ELSE()
+    set_kokkos_default_default(HPX OFF)
+  ENDIF()
   IF(Trilinos_ENABLE_OpenMP)
     set_kokkos_default_default(OPENMP ${Trilinos_ENABLE_OpenMP})
   ELSE()
@@ -231,6 +257,7 @@ ELSE()
   set_kokkos_default_default(OPENMP OFF)
   set_kokkos_default_default(PTHREAD OFF)
   set_kokkos_default_default(QTHREAD OFF)
+  set_kokkos_default_default(HPX OFF)
   set_kokkos_default_default(CUDA OFF)
   set_kokkos_default_default(ROCM OFF)
 ENDIF()
@@ -241,6 +268,7 @@ set(KOKKOS_ENABLE_SERIAL ${KOKKOS_INTERNAL_ENABLE_SERIAL_DEFAULT} CACHE BOOL "Wh
 set(KOKKOS_ENABLE_OPENMP ${KOKKOS_INTERNAL_ENABLE_OPENMP_DEFAULT} CACHE BOOL "Enable OpenMP support in Kokkos." FORCE)
 set(KOKKOS_ENABLE_PTHREAD ${KOKKOS_INTERNAL_ENABLE_PTHREAD_DEFAULT} CACHE BOOL "Enable Pthread support in Kokkos.")
 set(KOKKOS_ENABLE_QTHREADS ${KOKKOS_INTERNAL_ENABLE_QTHREADS_DEFAULT} CACHE BOOL "Enable Qthreads support in Kokkos.")
+set(KOKKOS_ENABLE_HPX ${KOKKOS_INTERNAL_ENABLE_HPX_DEFAULT} CACHE BOOL "Enable HPX support in Kokkos.")
 set(KOKKOS_ENABLE_CUDA ${KOKKOS_INTERNAL_ENABLE_CUDA_DEFAULT} CACHE BOOL "Enable CUDA support in Kokkos.")
 set(KOKKOS_ENABLE_ROCM ${KOKKOS_INTERNAL_ENABLE_ROCM_DEFAULT} CACHE BOOL "Enable ROCm support in Kokkos.")
 
@@ -343,6 +371,18 @@ set(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE ${KOKKOS_INTERNAL_ENABLE_CUDA_REL
 set(KOKKOS_ENABLE_CUDA_LAMBDA ${KOKKOS_INTERNAL_ENABLE_CUDA_LAMBDA_DEFAULT} CACHE BOOL "Enable lambdas for CUDA. (cuda option)")
 
 
+#-------------------------------------------------------------------------------
+#------------------------------- KOKKOS_HPX_OPTIONS ----------------------------
+#-------------------------------------------------------------------------------
+
+# HPX options.
+# Set Defaults
+set_kokkos_default_default(HPX_ASYNC_DISPATCH OFF)
+
+# Set actual options
+set(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH ${KOKKOS_INTERNAL_ENABLE_HPX_ASYNC_DISPATCH_DEFAULT} CACHE BOOL "Enable HPX async dispatch.")
+
+
 #-------------------------------------------------------------------------------
 #----------------------- HOST ARCH AND LEGACY TRIBITS --------------------------
 #-------------------------------------------------------------------------------
@@ -376,4 +416,3 @@ foreach(opt ${KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST})
     SET(Kokkos_ENABLE_${opt} ${KOKKOS_ENABLE_${OPT}} CACHE BOOL "CamelCase Compatibility setting for KOKKOS_ENABLE_${OPT}")
   ENDIF()
 endforeach()
-
diff --git a/lib/kokkos/cmake/kokkos_settings.cmake b/lib/kokkos/cmake/kokkos_settings.cmake
index 387ced6d52..2c622d0de9 100644
--- a/lib/kokkos/cmake/kokkos_settings.cmake
+++ b/lib/kokkos/cmake/kokkos_settings.cmake
@@ -198,6 +198,8 @@ if(KOKKOS_CMAKE_VERBOSE)
     message(STATUS "    Host Parallel: Pthread")
   elseif(KOKKOS_ENABLE_QTHREADS)
     message(STATUS "    Host Parallel: Qthreads")
+  elseif(KOKKOS_ENABLE_HPX)
+    message(STATUS "    Host Parallel: HPX")
   else()
     message(STATUS "    Host Parallel: None")
   endif()
@@ -244,6 +246,10 @@ if(KOKKOS_CMAKE_VERBOSE)
     message(STATUS "  KOKKOS_MEMKIND_DIR: ${KOKKOS_MEMKIND_DIR}")
   endif()
 
+  if(KOKKOS_HPX_DIR)
+    message(STATUS "  KOKKOS_HPX_DIR: ${KOKKOS_HPX_DIR}")
+  endif()
+
   message(STATUS "")
   message(STATUS "Final kokkos settings variable:")
   message(STATUS "  ${KOKKOS_SETTINGS}")
diff --git a/lib/kokkos/cmake/tribits.cmake b/lib/kokkos/cmake/tribits.cmake
index f8eebc29f8..1f467f0662 100644
--- a/lib/kokkos/cmake/tribits.cmake
+++ b/lib/kokkos/cmake/tribits.cmake
@@ -9,6 +9,10 @@ IF(NOT DEFINED ${PROJECT_NAME}_ENABLE_OpenMP)
   SET(${PROJECT_NAME}_ENABLE_OpenMP OFF)
 ENDIF()
 
+IF(NOT DEFINED ${PROJECT_NAME}_ENABLE_HPX)
+  SET(${PROJECT_NAME}_ENABLE_HPX OFF)
+ENDIF()
+
 IF(NOT DEFINED ${PROJECT_NAME}_ENABLE_DEBUG)
   SET(${PROJECT_NAME}_ENABLE_DEBUG OFF)
 ENDIF()
@@ -309,6 +313,10 @@ ENDFUNCTION()
 FUNCTION(TRIBITS_TPL_TENTATIVELY_ENABLE)
 ENDFUNCTION()
 
+FUNCTION(TRIBITS_ADD_ADVANCED_TEST)
+  # TODO Write this
+ENDFUNCTION()
+
 FUNCTION(TRIBITS_ADD_EXECUTABLE_AND_TEST EXE_NAME)
 
   SET(options STANDARD_PASS_OUTPUT WILL_FAIL)
diff --git a/lib/kokkos/containers/cmake/Dependencies.cmake b/lib/kokkos/containers/cmake/Dependencies.cmake
index 1d71d8af34..5e29157369 100644
--- a/lib/kokkos/containers/cmake/Dependencies.cmake
+++ b/lib/kokkos/containers/cmake/Dependencies.cmake
@@ -1,5 +1,5 @@
 TRIBITS_PACKAGE_DEFINE_DEPENDENCIES(
   LIB_REQUIRED_PACKAGES KokkosCore
-  LIB_OPTIONAL_TPLS Pthread CUDA HWLOC
+  LIB_OPTIONAL_TPLS Pthread CUDA HWLOC HPX
   TEST_OPTIONAL_TPLS CUSPARSE
   )
diff --git a/lib/kokkos/containers/performance_tests/CMakeLists.txt b/lib/kokkos/containers/performance_tests/CMakeLists.txt
index 1203a8bd81..3c6584bc34 100644
--- a/lib/kokkos/containers/performance_tests/CMakeLists.txt
+++ b/lib/kokkos/containers/performance_tests/CMakeLists.txt
@@ -24,6 +24,10 @@ IF(Kokkos_ENABLE_OpenMP)
   LIST( APPEND SOURCES TestOpenMP.cpp)
 ENDIF()
 
+IF(Kokkos_ENABLE_HPX)
+  LIST( APPEND SOURCES TestHPX.cpp)
+ENDIF()
+
 # Per #374, we always want to build this test, but we only want to run
 # it as a PERFORMANCE test.  That's why we separate building the test
 # from running the test.
diff --git a/lib/kokkos/containers/performance_tests/Makefile b/lib/kokkos/containers/performance_tests/Makefile
index ebed75ccd6..f309a220d0 100644
--- a/lib/kokkos/containers/performance_tests/Makefile
+++ b/lib/kokkos/containers/performance_tests/Makefile
@@ -49,6 +49,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
 	TEST_TARGETS += test-openmp
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1)
+	OBJ_HPX = TestHPX.o TestMain.o gtest-all.o
+	TARGETS += KokkosContainers_PerformanceTest_HPX
+	TEST_TARGETS += test-hpx
+endif
+
 KokkosContainers_PerformanceTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_Cuda
 
@@ -61,6 +67,9 @@ KokkosContainers_PerformanceTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS)
 KokkosContainers_PerformanceTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_OpenMP
 
+KokkosContainers_PerformanceTest_HPX: $(OBJ_HPX) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_HPX) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_HPX
+
 test-cuda: KokkosContainers_PerformanceTest_Cuda
 	./KokkosContainers_PerformanceTest_Cuda
 
@@ -73,6 +82,9 @@ test-threads: KokkosContainers_PerformanceTest_Threads
 test-openmp: KokkosContainers_PerformanceTest_OpenMP
 	./KokkosContainers_PerformanceTest_OpenMP
 
+test-hpx: KokkosContainers_PerformanceTest_HPX
+	./KokkosContainers_PerformanceTest_HPX
+
 build_all: $(TARGETS)
 
 test: $(TEST_TARGETS)
diff --git a/lib/kokkos/containers/performance_tests/TestDynRankView.hpp b/lib/kokkos/containers/performance_tests/TestDynRankView.hpp
index 0d2fae32a3..db6274e057 100644
--- a/lib/kokkos/containers/performance_tests/TestDynRankView.hpp
+++ b/lib/kokkos/containers/performance_tests/TestDynRankView.hpp
@@ -197,7 +197,7 @@ void test_dynrankview_op_perf( const int par_size )
     timer.reset();
     Kokkos::RangePolicy<DeviceType> policy(0,par_size);
     Kokkos::parallel_for( policy , FunctorType(testview) );
-    DeviceType::fence();
+    DeviceType().fence();
     elapsed_time_view = timer.seconds();
     std::cout << " View time (init only): " << elapsed_time_view << std::endl;
 
@@ -205,7 +205,7 @@ void test_dynrankview_op_perf( const int par_size )
     timer.reset();
     Kokkos::View<double*,DeviceType> sumview("sumview",par_size);
     Kokkos::parallel_for( policy , typename FunctorType::SumComputationTest(testview, sumview) );
-    DeviceType::fence();
+    DeviceType().fence();
     elapsed_time_compview = timer.seconds();
     std::cout << " View sum computation time: " << elapsed_time_view << std::endl;
 
@@ -215,7 +215,7 @@ void test_dynrankview_op_perf( const int par_size )
 
     timer.reset();
     Kokkos::parallel_for( policy , FunctorStrideType(teststrideview) );
-    DeviceType::fence();
+    DeviceType().fence();
     elapsed_time_strideview = timer.seconds();
     std::cout << " Strided View time (init only): " << elapsed_time_strideview << std::endl;
   }
@@ -226,7 +226,7 @@ void test_dynrankview_op_perf( const int par_size )
     timer.reset();
     Kokkos::RangePolicy<DeviceType> policy(0,par_size);
     Kokkos::parallel_for( policy , FunctorType(testview) );
-    DeviceType::fence();
+    DeviceType().fence();
     elapsed_time_view_rank7 = timer.seconds();
     std::cout << " View Rank7 time (init only): " << elapsed_time_view_rank7 << std::endl;
   }
@@ -237,14 +237,14 @@ void test_dynrankview_op_perf( const int par_size )
     timer.reset();
     Kokkos::RangePolicy<DeviceType> policy(0,par_size);
     Kokkos::parallel_for( policy , FunctorType(testdrview) );
-    DeviceType::fence();
+    DeviceType().fence();
     elapsed_time_drview = timer.seconds();
     std::cout << " DynRankView time (init only): " << elapsed_time_drview << std::endl;
 
     timer.reset();
     Kokkos::DynRankView<double,DeviceType> sumview("sumview",par_size);
     Kokkos::parallel_for( policy , typename FunctorType::SumComputationTest(testdrview, sumview) );
-    DeviceType::fence();
+    DeviceType().fence();
     elapsed_time_compdrview = timer.seconds();
     std::cout << " DynRankView sum computation time: " << elapsed_time_compdrview << std::endl;
 
diff --git a/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp b/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp
index dcaca776be..98997b3239 100644
--- a/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp
+++ b/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp
@@ -192,7 +192,7 @@ void test_global_to_local_ids(unsigned num_ids)
   {
     generate_ids<Device> gen(local_2_global);
   }
-  Device::fence();
+  Device().fence();
   // generate
   elasped_time = timer.seconds();
   std::cout << elasped_time << ", ";
@@ -201,7 +201,7 @@ void test_global_to_local_ids(unsigned num_ids)
   {
     fill_map<Device> fill(global_2_local, local_2_global);
   }
-  Device::fence();
+  Device().fence();
 
   // fill
   elasped_time = timer.seconds();
@@ -214,7 +214,7 @@ void test_global_to_local_ids(unsigned num_ids)
   {
     find_test<Device> find(global_2_local, local_2_global,num_errors);
   }
-  Device::fence();
+  Device().fence();
 
   // find
   elasped_time = timer.seconds();
diff --git a/lib/kokkos/containers/performance_tests/TestHPX.cpp b/lib/kokkos/containers/performance_tests/TestHPX.cpp
new file mode 100644
index 0000000000..0f43377cee
--- /dev/null
+++ b/lib/kokkos/containers/performance_tests/TestHPX.cpp
@@ -0,0 +1,130 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_HPX )
+
+#include <gtest/gtest.h>
+
+#include <Kokkos_Core.hpp>
+
+#include <Kokkos_UnorderedMap.hpp>
+
+#include <TestGlobal2LocalIds.hpp>
+#include <TestUnorderedMapPerformance.hpp>
+
+#include <TestDynRankView.hpp>
+#include <TestScatterView.hpp>
+
+#include <iomanip>
+#include <sstream>
+#include <string>
+#include <fstream>
+
+
+namespace Performance {
+
+class hpx : public ::testing::Test {
+protected:
+  static void SetUpTestCase()
+  {
+    std::cout << std::setprecision(5) << std::scientific;
+
+    Kokkos::initialize();
+    Kokkos::print_configuration( std::cout );
+  }
+
+  static void TearDownTestCase()
+  {
+    Kokkos::finalize();
+  }
+};
+
+TEST_F( hpx, dynrankview_perf )
+{
+  std::cout << "HPX" << std::endl;
+  std::cout << " DynRankView vs View: Initialization Only " << std::endl;
+  test_dynrankview_op_perf<Kokkos::Experimental::HPX>( 8192 );
+}
+
+TEST_F( hpx, global_2_local)
+{
+  std::cout << "HPX" << std::endl;
+  std::cout << "size, create, generate, fill, find" << std::endl;
+  for (unsigned i=Performance::begin_id_size; i<=Performance::end_id_size; i *= Performance::id_step)
+    test_global_to_local_ids<Kokkos::Experimental::HPX>(i);
+}
+
+TEST_F( hpx, unordered_map_performance_near)
+{
+  unsigned num_hpx = 4;
+  std::ostringstream base_file_name;
+  base_file_name << "hpx-" << num_hpx << "-near";
+  Perf::run_performance_tests<Kokkos::Experimental::HPX,true>(base_file_name.str());
+}
+
+TEST_F( hpx, unordered_map_performance_far)
+{
+  unsigned num_hpx = 4;
+  std::ostringstream base_file_name;
+  base_file_name << "hpx-" << num_hpx << "-far";
+  Perf::run_performance_tests<Kokkos::Experimental::HPX,false>(base_file_name.str());
+}
+
+TEST_F( hpx, scatter_view)
+{
+  std::cout << "ScatterView data-duplicated test:\n";
+  Perf::test_scatter_view<Kokkos::Experimental::HPX, Kokkos::LayoutRight,
+    Kokkos::Experimental::ScatterDuplicated,
+    Kokkos::Experimental::ScatterNonAtomic>(10, 1000 * 1000);
+//std::cout << "ScatterView atomics test:\n";
+//Perf::test_scatter_view<Kokkos::Experimental::HPX, Kokkos::LayoutRight,
+//  Kokkos::Experimental::ScatterNonDuplicated,
+//  Kokkos::Experimental::ScatterAtomic>(10, 1000 * 1000);
+}
+
+} // namespace test
+#else
+void KOKKOS_CONTAINERS_PERFORMANCE_TESTS_TESTHPX_PREVENT_EMPTY_LINK_ERROR() {}
+#endif
+
diff --git a/lib/kokkos/containers/performance_tests/TestScatterView.hpp b/lib/kokkos/containers/performance_tests/TestScatterView.hpp
index 03129d2b09..bd9121bb82 100644
--- a/lib/kokkos/containers/performance_tests/TestScatterView.hpp
+++ b/lib/kokkos/containers/performance_tests/TestScatterView.hpp
@@ -83,6 +83,7 @@ void test_scatter_view(int m, int n)
       for (int k = 0; k < m; ++k) {
         Kokkos::parallel_for(policy, f2, "hand_coded_duplicate_scatter_view_test");
       }
+      Kokkos::fence();
       auto t = timer.seconds();
       std::cout << "hand-coded test took " << t << " seconds\n";
     }
@@ -101,6 +102,7 @@ void test_scatter_view(int m, int n)
       for (int k = 0; k < m; ++k) {
         Kokkos::parallel_for(policy, f, "scatter_view_test");
       }
+      Kokkos::fence();
       auto t = timer.seconds();
       std::cout << "test took " << t << " seconds\n";
     }
diff --git a/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp b/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp
index e8734b259d..8d09281ed3 100644
--- a/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp
+++ b/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp
@@ -108,7 +108,7 @@ struct UnorderedMapTest
     std::cout << std::setprecision(2) << std::fixed << std::setw(5) << (1e9*(seconds/(inserts))) << "; " << std::flush;
 
     histogram.calculate();
-    Device::fence();
+    Device().fence();
   }
 
   void print(std::ostream & metrics_out, std::ostream & length_out, std::ostream & distance_out, std::ostream & block_distance_out)
@@ -236,7 +236,7 @@ void run_performance_tests(std::string const & base_file_name)
         uint32_t inserts = static_cast<uint32_t>(test_ratios[j]*(capacity));
         std::cout << capacity << std::flush;
         UnorderedMapTest<Device, Near> test(capacity, inserts*collisions[i], collisions[i]);
-        Device::fence();
+        Device().fence();
         test.print(metrics_out, length_out, distance_out, block_distance_out);
       }
       std::cout << "\b\b  " <<  std::endl;
diff --git a/lib/kokkos/containers/src/Kokkos_Bitset.hpp b/lib/kokkos/containers/src/Kokkos_Bitset.hpp
index bfe8080f3b..4d78430fc6 100644
--- a/lib/kokkos/containers/src/Kokkos_Bitset.hpp
+++ b/lib/kokkos/containers/src/Kokkos_Bitset.hpp
@@ -107,22 +107,20 @@ public:
     }
   }
 
-  /// assignment
-  Bitset<Device> & operator = (Bitset<Device> const & rhs)
-  {
-    this->m_size = rhs.m_size;
-    this->m_last_block_mask = rhs.m_last_block_mask;
-    this->m_blocks = rhs.m_blocks;
+  KOKKOS_INLINE_FUNCTION
+  Bitset (const Bitset<Device>&) = default;
 
-    return *this;
-  }
+  KOKKOS_INLINE_FUNCTION
+  Bitset& operator= (const Bitset<Device>&) = default;
 
-  /// copy constructor
-  Bitset( Bitset<Device> const & rhs)
-    : m_size( rhs.m_size )
-    , m_last_block_mask( rhs.m_last_block_mask )
-    , m_blocks( rhs.m_blocks )
-  {}
+  KOKKOS_INLINE_FUNCTION
+  Bitset (Bitset<Device>&&) = default;
+
+  KOKKOS_INLINE_FUNCTION
+  Bitset& operator= (Bitset<Device>&&) = default;
+  
+  KOKKOS_INLINE_FUNCTION
+  ~Bitset () = default;
 
   /// number of bits in the set
   /// can be call from the host or the device
diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp
index f6631a4149..d9b14d67a2 100644
--- a/lib/kokkos/containers/src/Kokkos_DualView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DualView.hpp
@@ -484,8 +484,8 @@ public:
       }
     }
     if(std::is_same<typename t_host::memory_space,typename t_dev::memory_space>::value) {
-      t_dev::execution_space::fence();
-      t_host::execution_space::fence();
+      typename t_dev::execution_space().fence();
+      typename t_host::execution_space().fence();
     }
   }
 
diff --git a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
index 3f284e6a8d..d1e6704a57 100644
--- a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
@@ -75,7 +75,7 @@ struct DynRankDimTraits {
                            , const size_t N4
                            , const size_t N5
                            , const size_t N6
-                           , const size_t N7 )
+                           , const size_t /* N7 */)
   {
     return
       (   (N6 == unspecified && N5 == unspecified && N4 == unspecified && N3 == unspecified && N2 == unspecified && N1 == unspecified && N0 == unspecified) ? 0
@@ -106,7 +106,7 @@ struct DynRankDimTraits {
   // Extra overload to match that for specialize types v2
   template <typename Layout, typename ... P>
   KOKKOS_INLINE_FUNCTION
-  static size_t computeRank( const Kokkos::Impl::ViewCtorProp<P...>& prop, const Layout& layout )
+  static size_t computeRank( const Kokkos::Impl::ViewCtorProp<P...>& /* prop */, const Layout& layout )
   {
     return computeRank(layout);
   }
@@ -155,7 +155,7 @@ struct DynRankDimTraits {
   // Extra overload to match that for specialize types
   template <typename Traits, typename ... P>
   KOKKOS_INLINE_FUNCTION
-  static typename std::enable_if< (std::is_same<typename Traits::array_layout , Kokkos::LayoutRight>::value || std::is_same<typename Traits::array_layout , Kokkos::LayoutLeft>::value || std::is_same<typename Traits::array_layout , Kokkos::LayoutStride>::value) , typename Traits::array_layout >::type createLayout( const Kokkos::Impl::ViewCtorProp<P...>& prop, const typename Traits::array_layout& layout )
+  static typename std::enable_if< (std::is_same<typename Traits::array_layout , Kokkos::LayoutRight>::value || std::is_same<typename Traits::array_layout , Kokkos::LayoutLeft>::value || std::is_same<typename Traits::array_layout , Kokkos::LayoutStride>::value) , typename Traits::array_layout >::type createLayout( const Kokkos::Impl::ViewCtorProp<P...>& /* prop */, const typename Traits::array_layout& layout )
   {
     return createLayout( layout );
   }
@@ -655,7 +655,7 @@ public:
       const size_t dim_scalar = m_map.dimension_scalar();
       const size_t bytes = this->span() / dim_scalar;
 
-      typedef Kokkos::View<DataType*, typename traits::array_layout, typename traits::device_type, Kokkos::MemoryTraits<Kokkos::Unmanaged | traits::memory_traits::RandomAccess | traits::memory_traits::Atomic> > tmp_view_type;
+      typedef Kokkos::View<DataType*, typename traits::array_layout, typename traits::device_type, Kokkos::MemoryTraits<traits::memory_traits::is_unmanaged | traits::memory_traits::is_random_access | traits::memory_traits::is_atomic> > tmp_view_type;
       tmp_view_type rankone_view(this->data(), bytes, dim_scalar);
       return rankone_view(i0);
     }
@@ -1060,7 +1060,7 @@ public:
       }
 
       // Copy the input allocation properties with possibly defaulted properties
-      alloc_prop prop( arg_prop );
+      alloc_prop prop_copy( arg_prop );
 
 //------------------------------------------------------------
 #if defined( KOKKOS_ENABLE_CUDA )
@@ -1070,18 +1070,18 @@ public:
       // Fence using the trait's executon space (which will be Kokkos::Cuda)
       // to avoid incomplete type errors from usng Kokkos::Cuda directly.
       if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) {
-        traits::device_type::memory_space::execution_space::fence();
+        typename traits::device_type::memory_space::execution_space().fence();
       }
 #endif
 //------------------------------------------------------------
 
       Kokkos::Impl::SharedAllocationRecord<> *
-        record = m_map.allocate_shared( prop , Impl::DynRankDimTraits<typename traits::specialize>::template createLayout<traits, P...>(arg_prop, arg_layout) );
+        record = m_map.allocate_shared( prop_copy, Impl::DynRankDimTraits<typename traits::specialize>::template createLayout<traits, P...>(arg_prop, arg_layout) );
 
 //------------------------------------------------------------
 #if defined( KOKKOS_ENABLE_CUDA )
       if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) {
-        traits::device_type::memory_space::execution_space::fence();
+        typename traits::device_type::memory_space::execution_space().fence();
       }
 #endif
 //------------------------------------------------------------
@@ -1609,7 +1609,7 @@ struct DynRankViewFill {
 
       closure.execute();
 
-      execution_space::fence();
+      execution_space().fence();
     }
 };
 
@@ -1650,6 +1650,7 @@ struct DynRankViewRemap {
       typedef Kokkos::RangePolicy< ExecSpace > Policy ;
       const Kokkos::Impl::ParallelFor< DynRankViewRemap , Policy > closure( *this , Policy( 0 , n0 ) );
       closure.execute();
+      // Kokkos::fence(); // ??
     }
 
   KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
index ab782a82ad..37d56e7cfb 100644
--- a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
@@ -288,8 +288,8 @@ public:
     >::type
   resize_serial( IntType const & n )
     {
-      typedef typename traits::value_type value_type ;
-      typedef value_type * value_pointer_type ;
+      typedef typename traits::value_type local_value_type ;
+      typedef local_value_type * value_pointer_type ;
 
       const uintptr_t NC = ( n + m_chunk_mask ) >> m_chunk_shift ; // New total number of chunks needed for resize
 
@@ -304,8 +304,8 @@ public:
       if ( *pc < NC ) {
         while ( *pc < NC ) {
           m_chunks[*pc] = reinterpret_cast<value_pointer_type>
-            ( 
-             typename traits::memory_space().allocate( sizeof(value_type) << m_chunk_shift ) 
+            (
+             typename traits::memory_space().allocate( sizeof(local_value_type) << m_chunk_shift )
             );
           ++*pc ;
         }
@@ -314,7 +314,7 @@ public:
         while ( NC + 1 <= *pc ) {
           --*pc ;
           typename traits::memory_space().deallocate( m_chunks[*pc]
-                                         , sizeof(value_type) << m_chunk_shift );
+                                         , sizeof(local_value_type) << m_chunk_shift );
           m_chunks[*pc] = 0 ;
         }
       }
@@ -376,8 +376,8 @@ public:
 
         closure.execute();
 
-        traits::execution_space::fence();
-        //Impl::ChunkArraySpace< typename traits::memory_space >::memory_space::execution_space::fence(); 
+        typename traits::execution_space().fence();
+        //Impl::ChunkArraySpace< typename traits::memory_space >::memory_space::execution_space().fence(); 
       }
 
     void construct_shared_allocation()
diff --git a/lib/kokkos/containers/src/Kokkos_OffsetView.hpp b/lib/kokkos/containers/src/Kokkos_OffsetView.hpp
index b614764ee7..4ce1f4d84f 100644
--- a/lib/kokkos/containers/src/Kokkos_OffsetView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_OffsetView.hpp
@@ -202,8 +202,8 @@ namespace Kokkos {
 
          template <typename iType, typename std::enable_if< std::is_integral<iType>::value, iType>::type = 0>
          KOKKOS_INLINE_FUNCTION
-         int64_t begin(const iType dimension) const {
-            return dimension < Rank ? m_begins[dimension] : 0;
+         int64_t begin(const iType local_dimension) const {
+             return local_dimension < Rank ? m_begins[local_dimension] : 0;
          }
 
          KOKKOS_INLINE_FUNCTION
@@ -211,7 +211,9 @@ namespace Kokkos {
 
          template <typename iType, typename std::enable_if< std::is_integral<iType>::value, iType>::type = 0>
          KOKKOS_INLINE_FUNCTION
-         int64_t end(const iType dimension) const {return begin(dimension) + m_map.extent(dimension);}
+         int64_t end(const iType local_dimension) const {
+             return begin(local_dimension) + m_map.extent(local_dimension);
+         }
 
 
       private:
@@ -1068,7 +1070,7 @@ namespace Kokkos {
             }
 
             // Copy the input allocation properties with possibly defaulted properties
-            alloc_prop prop( arg_prop );
+            alloc_prop prop_copy( arg_prop );
 
             //------------------------------------------------------------
 #if defined( KOKKOS_ENABLE_CUDA )
@@ -1078,18 +1080,18 @@ namespace Kokkos {
             // Fence using the trait's executon space (which will be Kokkos::Cuda)
             // to avoid incomplete type errors from usng Kokkos::Cuda directly.
             if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) {
-               traits::device_type::memory_space::execution_space::fence();
+               typename traits::device_type::memory_space::execution_space().fence();
             }
 #endif
             //------------------------------------------------------------
 
             Kokkos::Impl::SharedAllocationRecord<> *
-            record = m_map.allocate_shared( prop , arg_layout );
+            record = m_map.allocate_shared( prop_copy , arg_layout );
 
             //------------------------------------------------------------
 #if defined( KOKKOS_ENABLE_CUDA )
             if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) {
-               traits::device_type::memory_space::execution_space::fence();
+               typename traits::device_type::memory_space::execution_space().fence();
             }
 #endif
             //------------------------------------------------------------
diff --git a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp
index 8e56857887..a8c05e3f36 100644
--- a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp
@@ -57,9 +57,16 @@
 namespace Kokkos {
 namespace Experimental {
 
-//TODO: replace this enum with the Kokkos::Sum, etc reducers for parallel_reduce
+/*
+ * Reduction Type list
+ *  - These corresponds to subset of the reducers in parallel_reduce
+ *  - See Implementations of ScatterValue for details.
+ */
 enum : int {
   ScatterSum,
+  ScatterProd,
+  ScatterMax,
+  ScatterMin,
 };
 
 enum : int {
@@ -114,6 +121,21 @@ struct DefaultContribution<Kokkos::OpenMP, Kokkos::Experimental::ScatterDuplicat
 };
 #endif
 
+#ifdef KOKKOS_ENABLE_HPX
+template <>
+struct DefaultDuplication<Kokkos::Experimental::HPX> {
+  enum : int { value = Kokkos::Experimental::ScatterDuplicated };
+};
+template <>
+struct DefaultContribution<Kokkos::Experimental::HPX, Kokkos::Experimental::ScatterNonDuplicated> {
+  enum : int { value = Kokkos::Experimental::ScatterAtomic };
+};
+template <>
+struct DefaultContribution<Kokkos::Experimental::HPX, Kokkos::Experimental::ScatterDuplicated> {
+  enum : int { value = Kokkos::Experimental::ScatterNonAtomic };
+};
+#endif
+
 #ifdef KOKKOS_ENABLE_THREADS
 template <>
 struct DefaultDuplication<Kokkos::Threads> {
@@ -144,39 +166,277 @@ struct DefaultContribution<Kokkos::Cuda, Kokkos::Experimental::ScatterDuplicated
 };
 #endif
 
-/* ScatterValue is the object returned by the access operator() of ScatterAccess,
-   similar to that returned by an Atomic View, it wraps Kokkos::atomic_add with convenient
-   operator+=, etc. */
+/* ScatterValue <Op=ScatterSum, contribution=ScatterNonAtomic> is the object returned by the access operator() of ScatterAccess,
+   This class inherits from the Sum<> reducer and it wraps join(dest, src) with convenient operator+=, etc. 
+   Note the addition of update(ValueType const& rhs) and reset()  so that all reducers can have common functions
+   See ReduceDuplicates and ResetDuplicates ) */
 template <typename ValueType, int Op, int contribution>
 struct ScatterValue;
 
 template <typename ValueType>
-struct ScatterValue<ValueType, Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonAtomic> {
+struct ScatterValue<ValueType, Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonAtomic> :
+  Sum<ValueType,Kokkos::DefaultExecutionSpace> {
   public:
-    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : value( value_in ) {}
-    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : value( other.value ) {}
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : 
+       Sum<ValueType,Kokkos::DefaultExecutionSpace>(value_in)
+    {}
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : 
+       Sum<ValueType,Kokkos::DefaultExecutionSpace>(other.reference())
+    {}
     KOKKOS_FORCEINLINE_FUNCTION void operator+=(ValueType const& rhs) {
-      value += rhs;
+      this->join( this->reference(), rhs );
     }
     KOKKOS_FORCEINLINE_FUNCTION void operator-=(ValueType const& rhs) {
-      value -= rhs;
+      this->join( this->reference(), -rhs );
+    }
+    KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) {
+      this->join( this->reference(), rhs );
+    }
+    KOKKOS_FORCEINLINE_FUNCTION void reset() {
+      this->init( this->reference() );
     }
-  private:
-    ValueType& value;
 };
 
+/* ScatterValue <Op=ScatterSum, contribution=ScatterAtomic> is the object returned by the access operator() 
+ * of ScatterAccess, similar to that returned by an Atomic View, it wraps Kokkos::atomic_add with convenient
+   operator+=, etc. This version also has the update(rhs) and reset() functions. */
 template <typename ValueType>
-struct ScatterValue<ValueType, Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterAtomic> {
+struct ScatterValue<ValueType, Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterAtomic> :
+  Sum<ValueType,Kokkos::DefaultExecutionSpace> {
   public:
-    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : value( value_in ) {}
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : 
+       Sum<ValueType,Kokkos::DefaultExecutionSpace>(value_in)
+    {}
+
     KOKKOS_FORCEINLINE_FUNCTION void operator+=(ValueType const& rhs) {
-      Kokkos::atomic_add(&value, rhs);
+     this->join(this->reference(), rhs);
     }
     KOKKOS_FORCEINLINE_FUNCTION void operator-=(ValueType const& rhs) {
-      Kokkos::atomic_add(&value, -rhs);
+      this->join(this->reference(), -rhs);
     }
-  private:
-    ValueType& value;
+    
+    KOKKOS_INLINE_FUNCTION
+    void join(ValueType& dest, const ValueType& src)  const {
+      Kokkos::atomic_add(&dest, src);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    void join(volatile ValueType& dest, const volatile ValueType& src) const {
+      Kokkos::atomic_add(&dest, src);
+    } 
+
+    KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) {
+      this->join( this->reference(), rhs );
+    }
+
+    KOKKOS_FORCEINLINE_FUNCTION void reset() {
+      this->init( this->reference() );
+    }
+};
+
+/* ScatterValue <Op=ScatterProd, contribution=ScatterNonAtomic> is the object returned by the access operator() of ScatterAccess,
+   This class inherits from the Prod<> reducer and it wraps join(dest, src) with convenient operator*=, etc. 
+   Note the addition of update(ValueType const& rhs) and reset()  so that all reducers can have common functions
+   See ReduceDuplicates and ResetDuplicates ) */
+template <typename ValueType>
+struct ScatterValue<ValueType, Kokkos::Experimental::ScatterProd, Kokkos::Experimental::ScatterNonAtomic> :
+  Prod<ValueType,Kokkos::DefaultExecutionSpace> {
+  public:
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : 
+       Prod<ValueType,Kokkos::DefaultExecutionSpace>(value_in)
+    {}
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : 
+       Prod<ValueType,Kokkos::DefaultExecutionSpace>(other.reference())
+    {}
+    KOKKOS_FORCEINLINE_FUNCTION void operator*=(ValueType const& rhs) {
+      this->join( this->reference(), rhs );
+    }
+    KOKKOS_FORCEINLINE_FUNCTION void operator/=(ValueType const& rhs) {
+      this->join( this->reference(), static_cast<ValueType>(1)/rhs );
+    }
+    KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) {
+      this->join( this->reference(), rhs );
+    }
+    KOKKOS_FORCEINLINE_FUNCTION void reset() {
+      this->init( this->reference() );
+    }
+};
+
+/* ScatterValue <Op=ScatterProd, contribution=ScatterAtomic> is the object returned by the access operator() 
+ * of ScatterAccess, similar to that returned by an Atomic View, it wraps and atomic_prod with convenient
+   operator*=, etc. atomic_prod uses the atomic_compare_exchange. This version also has the update(rhs) and reset() functions. */
+template <typename ValueType>
+struct ScatterValue<ValueType, Kokkos::Experimental::ScatterProd, Kokkos::Experimental::ScatterAtomic> :
+  Prod<ValueType,Kokkos::DefaultExecutionSpace> {
+  public:
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : 
+       Prod<ValueType,Kokkos::DefaultExecutionSpace>(value_in)
+    {}
+
+    KOKKOS_FORCEINLINE_FUNCTION void operator*=(ValueType const& rhs) {
+     this->join(this->reference(), rhs);
+    }
+    KOKKOS_FORCEINLINE_FUNCTION void operator/=(ValueType const& rhs) {
+      this->join(this->reference(), static_cast<ValueType>(1)/rhs);
+    }
+
+    KOKKOS_FORCEINLINE_FUNCTION 
+    void atomic_prod(ValueType & dest, const ValueType& src) const {
+
+        bool success = false;
+        while(!success) {
+            ValueType dest_old = dest;
+            ValueType dest_new = dest_old * src;
+            dest_new = Kokkos::atomic_compare_exchange<ValueType>(&dest,dest_old,dest_new);
+            success = ( (dest_new - dest_old)/dest_old <= 1e-15 );
+        }
+    }
+    
+    KOKKOS_INLINE_FUNCTION
+    void join(ValueType& dest, const ValueType& src)  const {
+      atomic_prod(dest, src);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    void join(volatile ValueType& dest, const volatile ValueType& src) const {
+      atomic_prod(dest, src);
+    } 
+
+    KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) {
+      this->join( this->reference(), rhs );
+    }
+    KOKKOS_FORCEINLINE_FUNCTION void reset() {
+      this->init( this->reference() );
+    }
+
+};
+
+/* ScatterValue <Op=ScatterMin, contribution=ScatterNonAtomic> is the object returned by the access operator() of ScatterAccess,
+   This class inherits from the Min<> reducer and it wraps join(dest, src) with convenient update(rhs). 
+   Note the addition of update(ValueType const& rhs) and reset() are so that all reducers can have a common update function
+   See ReduceDuplicates and ResetDuplicates ) */
+template <typename ValueType>
+struct ScatterValue<ValueType, Kokkos::Experimental::ScatterMin, Kokkos::Experimental::ScatterNonAtomic> :
+  Min<ValueType,Kokkos::DefaultExecutionSpace> {
+  public:
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : 
+       Min<ValueType,Kokkos::DefaultExecutionSpace>(value_in)
+    {}
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : 
+       Min<ValueType,Kokkos::DefaultExecutionSpace>(other.reference())
+    {}
+    KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) {
+      this->join( this->reference(), rhs );
+    }
+    KOKKOS_FORCEINLINE_FUNCTION void reset() {
+      this->init( this->reference() );
+    }
+};
+
+/* ScatterValue <Op=ScatterMin, contribution=ScatterAtomic> is the object returned by the access operator() 
+ * of ScatterAccess, similar to that returned by an Atomic View, it wraps and atomic_min with the update(rhs)
+   function. atomic_min uses the atomic_compare_exchange. This version also has the reset() function */
+template <typename ValueType>
+struct ScatterValue<ValueType, Kokkos::Experimental::ScatterMin, Kokkos::Experimental::ScatterAtomic> :
+  Min<ValueType,Kokkos::DefaultExecutionSpace> {
+  public:
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : 
+       Min<ValueType,Kokkos::DefaultExecutionSpace>(value_in)
+    {}
+
+    KOKKOS_FORCEINLINE_FUNCTION 
+    void atomic_min(ValueType & dest, const ValueType& src) const {
+
+        bool success = false;
+        while(!success) {
+            ValueType dest_old = dest;
+            ValueType dest_new = ( dest_old > src ) ? src : dest_old;
+            dest_new = Kokkos::atomic_compare_exchange<ValueType>(&dest,dest_old,dest_new);
+            success = ( (dest_new - dest_old)/dest_old <= 1e-15 );
+        }
+    }
+    
+    KOKKOS_INLINE_FUNCTION
+    void join(ValueType& dest, const ValueType& src)  const {
+      atomic_min(dest, src);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    void join(volatile ValueType& dest, const volatile ValueType& src) const {
+      atomic_min(dest, src);
+    } 
+
+    KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) {
+      this->join( this->reference(), rhs );
+    }
+    KOKKOS_FORCEINLINE_FUNCTION void reset() {
+      this->init( this->reference() );
+    }
+
+};
+
+/* ScatterValue <Op=ScatterMax, contribution=ScatterNonAtomic> is the object returned by the access operataor() of ScatterAccess,
+   This class inherits from the Max<> reducer and it wraps join(dest, src) with convenient update(rhs). 
+   Note the addition of update(ValueType const& rhs) and reset() are so that all reducers can have a common update function
+   See ReduceDuplicates and ResetDuplicates ) */
+template <typename ValueType>
+struct ScatterValue<ValueType, Kokkos::Experimental::ScatterMax, Kokkos::Experimental::ScatterNonAtomic> :
+  Max<ValueType,Kokkos::DefaultExecutionSpace> {
+  public:
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : 
+       Max<ValueType,Kokkos::DefaultExecutionSpace>(value_in)
+    {}
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : 
+       Max<ValueType,Kokkos::DefaultExecutionSpace>(other.reference())
+    {}
+    KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) {
+      this->join( this->reference(), rhs );
+    }
+    KOKKOS_FORCEINLINE_FUNCTION void reset() {
+      this->init( this->reference() );
+    }
+};
+
+/* ScatterValue <Op=ScatterMax, contribution=ScatterAtomic> is the object returned by the access operator() 
+ * of ScatterAccess, similar to that returned by an Atomic View, it wraps and atomic_max with the update(rhs)
+   function. atomic_max uses the atomic_compare_exchange. This version also has the reset() function  */
+template <typename ValueType>
+struct ScatterValue<ValueType, Kokkos::Experimental::ScatterMax, Kokkos::Experimental::ScatterAtomic> :
+  Max<ValueType,Kokkos::DefaultExecutionSpace> {
+  public:
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : 
+       Max<ValueType,Kokkos::DefaultExecutionSpace>(value_in)
+    {}
+
+    KOKKOS_FORCEINLINE_FUNCTION 
+    void atomic_max(ValueType & dest, const ValueType& src) const {
+
+        bool success = false;
+        while(!success) {
+            ValueType dest_old = dest;
+            ValueType dest_new = ( dest_old < src ) ? src : dest_old;
+            dest_new = Kokkos::atomic_compare_exchange<ValueType>(&dest,dest_old,dest_new);
+            success = ( (dest_new - dest_old)/dest_old <= 1e-15 );
+        }
+    }
+    
+    KOKKOS_INLINE_FUNCTION
+    void join(ValueType& dest, const ValueType& src)  const {
+      atomic_max(dest, src);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    void join(volatile ValueType& dest, const volatile ValueType& src) const {
+      atomic_max(dest, src);
+    } 
+
+    KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) {
+      this->join( this->reference(), rhs );
+    }
+    KOKKOS_FORCEINLINE_FUNCTION void reset() {
+      this->init( this->reference() );
+    }
+
 };
 
 /* DuplicatedDataType, given a View DataType, will create a new DataType
@@ -226,6 +486,18 @@ struct DuplicatedDataType<T*, Kokkos::LayoutLeft> {
   typedef typename DuplicatedDataType<T, Kokkos::LayoutLeft>::value_type* value_type;
 };
 
+/* Insert integer argument pack into array */
+
+template<class T>
+void args_to_array(size_t* array, int pos, T dim0) {
+  array[pos] = dim0;
+}
+template<class T, class ... Dims>
+void args_to_array(size_t* array, int pos, T dim0, Dims ... dims) {
+  array[pos] = dim0;
+  args_to_array(array,pos+1,dims...);
+}
+
 /* Slice is just responsible for stuffing the correct number of Kokkos::ALL
    arguments on the correct side of the index in a call to subview() to get a
    subview where the index specified is the largest-stride one. */
@@ -304,21 +576,26 @@ struct ReduceDuplicatesBase {
   }
 };
 
-template <typename ExecSpace, typename ValueType>
-struct ReduceDuplicates<ExecSpace, ValueType, Kokkos::Experimental::ScatterSum> :
-  public ReduceDuplicatesBase<ExecSpace, ValueType, Kokkos::Experimental::ScatterSum>
+/* ReduceDuplicates -- Perform reduction on destination array using strided source 
+ *    Use ScatterValue<> specific to operation to wrap destination array so that
+ *    the reduction operation can be accessed via the update(rhs) function */
+template <typename ExecSpace, typename ValueType, int Op>
+struct ReduceDuplicates :
+  public ReduceDuplicatesBase<ExecSpace, ValueType, Op>
 {
-  typedef ReduceDuplicatesBase<ExecSpace, ValueType, Kokkos::Experimental::ScatterSum> Base;
+  typedef ReduceDuplicatesBase<ExecSpace, ValueType, Op> Base;
   ReduceDuplicates(ValueType const* src_in, ValueType* dst_in, size_t stride_in, size_t start_in, size_t n_in, std::string const& name):
     Base(src_in, dst_in, stride_in, start_in, n_in, name)
   {}
   KOKKOS_FORCEINLINE_FUNCTION void operator()(size_t i) const {
     for (size_t j = Base::start; j < Base::n; ++j) {
-      Base::dst[i] += Base::src[i + Base::stride * j];
+      ScatterValue<ValueType, Op, Kokkos::Experimental::ScatterNonAtomic> sv(Base::dst[i]);
+      sv.update( Base::src[i + Base::stride * j] );
     }
   }
 };
 
+
 template <typename ExecSpace, typename ValueType, int Op>
 struct ResetDuplicates;
 
@@ -347,19 +624,24 @@ struct ResetDuplicatesBase {
   }
 };
 
-template <typename ExecSpace, typename ValueType>
-struct ResetDuplicates<ExecSpace, ValueType, Kokkos::Experimental::ScatterSum> :
-  public ResetDuplicatesBase<ExecSpace, ValueType, Kokkos::Experimental::ScatterSum>
+/* ResetDuplicates -- Perform reset on destination array
+ *    Use ScatterValue<> specific to operation to wrap destination array so that
+ *    the reset operation can be accessed via the reset() function */
+template <typename ExecSpace, typename ValueType, int Op>
+struct ResetDuplicates :
+  public ResetDuplicatesBase<ExecSpace, ValueType, Op>
 {
-  typedef ResetDuplicatesBase<ExecSpace, ValueType, Kokkos::Experimental::ScatterSum> Base;
+  typedef ResetDuplicatesBase<ExecSpace, ValueType, Op> Base;
   ResetDuplicates(ValueType* data_in, size_t size_in, std::string const& name):
     Base(data_in, size_in, name)
   {}
   KOKKOS_FORCEINLINE_FUNCTION void operator()(size_t i) const {
-    Base::data[i] = Kokkos::reduction_identity<ValueType>::sum();
+    ScatterValue<ValueType, Op, Kokkos::Experimental::ScatterNonAtomic> sv(Base::data[i]);
+    sv.reset();
   }
 };
 
+
 }}} // Kokkos::Impl::Experimental
 
 namespace Kokkos {
@@ -519,12 +801,22 @@ public:
   typedef Kokkos::Impl::Experimental::ScatterValue<
       original_value_type, Op, override_contribution> value_type;
 
+  KOKKOS_INLINE_FUNCTION
+  ScatterAccess() :
+    view(view_type())  {
+  }
+
   KOKKOS_INLINE_FUNCTION
   ScatterAccess(view_type const& view_in)
     : view(view_in)
   {
   }
 
+  KOKKOS_INLINE_FUNCTION
+  ~ScatterAccess()
+  {
+  }
+
   template <typename ... Args>
   KOKKOS_FORCEINLINE_FUNCTION
   value_type operator()(Args ... args) const {
@@ -608,7 +900,7 @@ public:
   }
 
   template <int override_contribution = contribution>
-  inline
+  KOKKOS_FORCEINLINE_FUNCTION
   ScatterAccess<DataType, Op, ExecSpace, Kokkos::LayoutRight, ScatterDuplicated, contribution, override_contribution>
   access() const {
     return ScatterAccess<DataType, Op, ExecSpace, Kokkos::LayoutRight, ScatterDuplicated, contribution, override_contribution>{*this};
@@ -729,14 +1021,14 @@ public:
   : unique_token()
   {
     size_t arg_N[8] = {
-      original_view.extent(0),
-      original_view.extent(1),
-      original_view.extent(2),
-      original_view.extent(3),
-      original_view.extent(4),
-      original_view.extent(5),
-      original_view.extent(6),
-      0
+      original_view.rank>0?original_view.extent(0):KOKKOS_IMPL_CTOR_DEFAULT_ARG,
+      original_view.rank>1?original_view.extent(1):KOKKOS_IMPL_CTOR_DEFAULT_ARG,
+      original_view.rank>2?original_view.extent(2):KOKKOS_IMPL_CTOR_DEFAULT_ARG,
+      original_view.rank>3?original_view.extent(3):KOKKOS_IMPL_CTOR_DEFAULT_ARG,
+      original_view.rank>4?original_view.extent(4):KOKKOS_IMPL_CTOR_DEFAULT_ARG,
+      original_view.rank>5?original_view.extent(5):KOKKOS_IMPL_CTOR_DEFAULT_ARG,
+      original_view.rank>6?original_view.extent(6):KOKKOS_IMPL_CTOR_DEFAULT_ARG,
+      KOKKOS_IMPL_CTOR_DEFAULT_ARG
     };
     arg_N[internal_view_type::rank - 1] = unique_token.size();
     internal_view = internal_view_type(
@@ -748,14 +1040,28 @@ public:
   }
 
   template <typename ... Dims>
-  ScatterView(std::string const& name, Dims ... dims)
-  : internal_view(Kokkos::ViewAllocateWithoutInitializing(name), dims ..., unique_token.size())
-  {
+  ScatterView(std::string const& name, Dims ... dims) {
+    original_view_type original_view;
+    size_t arg_N[8] = {
+      original_view.rank>0?original_view.static_extent(0):KOKKOS_IMPL_CTOR_DEFAULT_ARG,
+      original_view.rank>1?original_view.static_extent(1):KOKKOS_IMPL_CTOR_DEFAULT_ARG,
+      original_view.rank>2?original_view.static_extent(2):KOKKOS_IMPL_CTOR_DEFAULT_ARG,
+      original_view.rank>3?original_view.static_extent(3):KOKKOS_IMPL_CTOR_DEFAULT_ARG,
+      original_view.rank>4?original_view.static_extent(4):KOKKOS_IMPL_CTOR_DEFAULT_ARG,
+      original_view.rank>5?original_view.static_extent(5):KOKKOS_IMPL_CTOR_DEFAULT_ARG,
+      original_view.rank>6?original_view.static_extent(6):KOKKOS_IMPL_CTOR_DEFAULT_ARG,
+      KOKKOS_IMPL_CTOR_DEFAULT_ARG
+    };
+    Kokkos::Impl::Experimental::args_to_array(arg_N,0,dims ...);
+    arg_N[internal_view_type::rank - 1] = unique_token.size();
+    internal_view = internal_view_type(Kokkos::ViewAllocateWithoutInitializing(name),
+     arg_N[0], arg_N[1], arg_N[2], arg_N[3],
+     arg_N[4], arg_N[5], arg_N[6], arg_N[7]);
     reset();
   }
 
   template <int override_contribution = contribution>
-  inline
+  KOKKOS_FORCEINLINE_FUNCTION
   ScatterAccess<DataType, Op, ExecSpace, Kokkos::LayoutLeft, ScatterDuplicated, contribution, override_contribution>
   access() const {
     return ScatterAccess<DataType, Op, ExecSpace, Kokkos::LayoutLeft, ScatterDuplicated, contribution, override_contribution>{*this};
@@ -770,9 +1076,13 @@ public:
   }
 
   template <typename ... RP>
-  void contribute_into(View<DataType, RP...> const& dest) const
+  void contribute_into(View<RP...> const& dest) const
   {
-    typedef View<DataType, RP...> dest_type;
+    typedef View<RP...> dest_type;
+    static_assert(std::is_same<
+        typename dest_type::value_type,
+        typename original_view_type::non_const_value_type>::value,
+        "ScatterView deep_copy destination has wrong value_type");
     static_assert(std::is_same<
         typename dest_type::array_layout,
         Kokkos::LayoutLeft>::value,
@@ -891,12 +1201,14 @@ public:
   typedef Kokkos::Impl::Experimental::ScatterValue<
       original_value_type, Op, override_contribution> value_type;
 
-  inline ScatterAccess(view_type const& view_in)
+  KOKKOS_FORCEINLINE_FUNCTION
+  ScatterAccess(view_type const& view_in)
     : view(view_in)
     , thread_id(view_in.unique_token.acquire()) {
   }
 
-  inline ~ScatterAccess() {
+  KOKKOS_FORCEINLINE_FUNCTION
+  ~ScatterAccess() {
     if (thread_id != ~thread_id_type(0)) view.unique_token.release(thread_id);
   }
 
@@ -926,8 +1238,9 @@ private:
 public:
   // do need to allow moves though, for the common
   // auto b = a.access();
-  // that assignments turns into a move constructor call 
-  inline ScatterAccess(ScatterAccess&& other)
+  // that assignments turns into a move constructor call  
+  KOKKOS_FORCEINLINE_FUNCTION
+  ScatterAccess(ScatterAccess&& other)
     : view(other.view)
     , thread_id(other.thread_id)
   {
diff --git a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
index 64601e6b59..aed723288f 100644
--- a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
+++ b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
@@ -437,9 +437,9 @@ public:
   {
     bool result = !erasable();
     if (is_insertable_map && result) {
-      execution_space::fence();
+      execution_space().fence();
       set_flag(erasable_idx);
-      execution_space::fence();
+      execution_space().fence();
     }
     return result;
   }
@@ -448,10 +448,10 @@ public:
   {
     bool result = erasable();
     if (is_insertable_map && result) {
-      execution_space::fence();
+      execution_space().fence();
       Impl::UnorderedMapErase<declared_map_type> f(*this);
       f.apply();
-      execution_space::fence();
+      execution_space().fence();
       reset_flag(erasable_idx);
     }
     return result;
diff --git a/lib/kokkos/containers/src/Kokkos_Vector.hpp b/lib/kokkos/containers/src/Kokkos_Vector.hpp
index 76c515941e..9b151d9505 100644
--- a/lib/kokkos/containers/src/Kokkos_Vector.hpp
+++ b/lib/kokkos/containers/src/Kokkos_Vector.hpp
@@ -121,12 +121,12 @@ public:
     if( DV::template need_sync<typename DV::t_dev::device_type>() ) {
       set_functor_host f(DV::h_view,val);
       parallel_for(n,f);
-      DV::t_host::execution_space::fence();
+      typename DV::t_host::execution_space().fence();
       DV::template modify<typename DV::t_host::device_type>();
     } else {
       set_functor f(DV::d_view,val);
       parallel_for(n,f);
-      DV::t_dev::execution_space::fence();
+      typename DV::t_dev::execution_space().fence();
       DV::template modify<typename DV::t_dev::device_type>();
     }
   }
diff --git a/lib/kokkos/containers/unit_tests/CMakeLists.txt b/lib/kokkos/containers/unit_tests/CMakeLists.txt
index 0f94afec8c..8564bd9ddd 100644
--- a/lib/kokkos/containers/unit_tests/CMakeLists.txt
+++ b/lib/kokkos/containers/unit_tests/CMakeLists.txt
@@ -86,6 +86,31 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST(
   )
 ENDIF()
 
+IF(Kokkos_ENABLE_HPX)
+TRIBITS_ADD_EXECUTABLE_AND_TEST(
+  UnitTest_HPX
+  SOURCES
+    UnitTestMain.cpp
+    hpx/TestHPX_BitSet.cpp
+    hpx/TestHPX_DualView.cpp
+    hpx/TestHPX_DynamicView.cpp
+    hpx/TestHPX_DynRankViewAPI_generic.cpp
+    hpx/TestHPX_DynRankViewAPI_rank12345.cpp
+    hpx/TestHPX_DynRankViewAPI_rank67.cpp
+    hpx/TestHPX_ErrorReporter.cpp
+    hpx/TestHPX_OffsetView.cpp
+    hpx/TestHPX_ScatterView.cpp
+    hpx/TestHPX_StaticCrsGraph.cpp
+    hpx/TestHPX_UnorderedMap.cpp
+    hpx/TestHPX_Vector.cpp
+    hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp
+  COMM serial mpi
+  NUM_MPI_PROCS 1
+  FAIL_REGULAR_EXPRESSION "  FAILED  "
+  TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+  )
+ENDIF()
+
 IF(Kokkos_ENABLE_Cuda)
 TRIBITS_ADD_EXECUTABLE_AND_TEST(
   UnitTest_Cuda
diff --git a/lib/kokkos/containers/unit_tests/Makefile b/lib/kokkos/containers/unit_tests/Makefile
index c0e5d2820c..a7e0233f8a 100644
--- a/lib/kokkos/containers/unit_tests/Makefile
+++ b/lib/kokkos/containers/unit_tests/Makefile
@@ -4,6 +4,7 @@ GTEST_PATH = ../../TPL/gtest
 
 vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests
 vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/openmp
+vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/hpx
 vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/serial
 vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/threads
 vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/rocm
@@ -106,6 +107,25 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
 	TEST_TARGETS += test-openmp
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1)
+	OBJ_HPX = UnitTestMain.o gtest-all.o
+	OBJ_HPX += TestHPX_BitSet.o
+	OBJ_HPX += TestHPX_DualView.o
+	OBJ_HPX += TestHPX_DynamicView.o
+	OBJ_HPX += TestHPX_DynRankViewAPI_generic.o
+	OBJ_HPX += TestHPX_DynRankViewAPI_rank12345.o
+	OBJ_HPX += TestHPX_DynRankViewAPI_rank67.o
+	OBJ_HPX += TestHPX_ErrorReporter.o
+	OBJ_HPX += TestHPX_OffsetView.o
+	OBJ_HPX += TestHPX_ScatterView.o
+	OBJ_HPX += TestHPX_StaticCrsGraph.o
+	OBJ_HPX += TestHPX_UnorderedMap.o
+	OBJ_HPX += TestHPX_Vector.o
+	OBJ_HPX += TestHPX_ViewCtorPropEmbeddedDim.o
+	TARGETS += KokkosContainers_UnitTest_HPX
+	TEST_TARGETS += test-hpx
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1)
 	OBJ_SERIAL = UnitTestMain.o gtest-all.o
 	OBJ_SERIAL += TestSerial_BitSet.o
@@ -137,6 +157,9 @@ KokkosContainers_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS)
 KokkosContainers_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_OpenMP
 
+KokkosContainers_UnitTest_HPX: $(OBJ_HPX) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(EXTRA_PATH) $(OBJ_HPX) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_HPX
+
 KokkosContainers_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_Serial
 
@@ -152,6 +175,9 @@ test-threads: KokkosContainers_UnitTest_Threads
 test-openmp: KokkosContainers_UnitTest_OpenMP
 	./KokkosContainers_UnitTest_OpenMP
 
+test-hpx: KokkosContainers_UnitTest_HPX
+	./KokkosContainers_UnitTest_HPX
+
 test-serial: KokkosContainers_UnitTest_Serial
 	./KokkosContainers_UnitTest_Serial
 
diff --git a/lib/kokkos/containers/unit_tests/TestBitset.hpp b/lib/kokkos/containers/unit_tests/TestBitset.hpp
index 6200124644..371c0288b1 100644
--- a/lib/kokkos/containers/unit_tests/TestBitset.hpp
+++ b/lib/kokkos/containers/unit_tests/TestBitset.hpp
@@ -66,7 +66,7 @@ struct TestBitset
 
   unsigned testit(unsigned collisions)
   {
-    execution_space::fence();
+    execution_space().fence();
 
     unsigned count = 0;
     Kokkos::parallel_reduce( m_bitset.size()*collisions, *this, count);
@@ -114,7 +114,7 @@ struct TestBitsetTest
 
   unsigned testit()
   {
-    execution_space::fence();
+    execution_space().fence();
 
     unsigned count = 0;
     Kokkos::parallel_reduce( m_bitset.size(), *this, count);
@@ -151,7 +151,7 @@ struct TestBitsetAny
 
   unsigned testit()
   {
-    execution_space::fence();
+    execution_space().fence();
 
     unsigned count = 0;
     Kokkos::parallel_reduce( m_bitset.size(), *this, count);
diff --git a/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp b/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp
index 6684a55452..13e56c9f8d 100644
--- a/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp
+++ b/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp
@@ -1276,6 +1276,7 @@ public:
       Kokkos::deep_copy( dx , hx );
       Kokkos::deep_copy( dy , dx );
       Kokkos::deep_copy( hy , dy );
+      Kokkos::fence();
 
       for ( size_t ip = 0 ; ip < N0 ; ++ip ) {
       for ( size_t i1 = 0 ; i1 < N1 ; ++i1 ) {
@@ -1286,6 +1287,7 @@ public:
 
       Kokkos::deep_copy( dx , T(0) );
       Kokkos::deep_copy( hx , dx );
+      Kokkos::fence();
 
       for ( size_t ip = 0 ; ip < N0 ; ++ip ) {
       for ( size_t i1 = 0 ; i1 < N1 ; ++i1 ) {
diff --git a/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp b/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp
index ecb7542232..7e48089b43 100644
--- a/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp
+++ b/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp
@@ -162,6 +162,7 @@ struct ErrorReporterDriver : public ErrorReporterDriverBase<DeviceType>
   void execute(int reporter_capacity, int test_size)
   {
     Kokkos::parallel_for(Kokkos::RangePolicy<execution_space>(0,test_size), *this);
+    Kokkos::fence();
     driver_base::check_expectations(reporter_capacity, test_size);
   }
 
@@ -194,6 +195,7 @@ struct ErrorReporterDriverUseLambda : public ErrorReporterDriverBase<DeviceType>
         driver_base::m_errorReporter.add_report(work_idx, report);
       }
     });
+    Kokkos::fence();
     driver_base::check_expectations(reporter_capacity, test_size);
   }
 
diff --git a/lib/kokkos/containers/unit_tests/TestScatterView.hpp b/lib/kokkos/containers/unit_tests/TestScatterView.hpp
index d402a91b9f..a9d97b32f3 100644
--- a/lib/kokkos/containers/unit_tests/TestScatterView.hpp
+++ b/lib/kokkos/containers/unit_tests/TestScatterView.hpp
@@ -48,79 +48,387 @@
 
 namespace Test {
 
+template <typename ExecSpace, typename Layout, int duplication, int contribution, int op>
+struct test_scatter_view_impl_cls;
+
 template <typename ExecSpace, typename Layout, int duplication, int contribution>
-void test_scatter_view_config(int n)
+struct test_scatter_view_impl_cls<ExecSpace, Layout, duplication, contribution, Kokkos::Experimental::ScatterSum>   
 {
-  Kokkos::View<double *[3], Layout, ExecSpace> original_view("original_view", n);
-  {
-    auto scatter_view = Kokkos::Experimental::create_scatter_view
-      < Kokkos::Experimental::ScatterSum
-      , duplication
-      , contribution
-      > (original_view);
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-    auto policy = Kokkos::RangePolicy<ExecSpace, int>(0, n);
-    auto f = KOKKOS_LAMBDA(int i) {
+public:   
+
+   typedef Kokkos::Experimental::ScatterView
+       < double*[3]
+       , Layout
+       , ExecSpace
+       , Kokkos::Experimental::ScatterSum
+       , duplication
+       , contribution
+        > scatter_view_type;
+
+   typedef Kokkos::View<double *[3], Layout, ExecSpace> orig_view_type; 
+
+
+   scatter_view_type scatter_view;
+   int scatterSize;
+
+   test_scatter_view_impl_cls(const scatter_view_type& view){
+      scatter_view = view;
+      scatterSize = 0;
+   }
+
+   void initialize(orig_view_type orig) {
+      auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig);
+      Kokkos::fence();
+      for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) {
+        host_view(i, 0) = 0.0;
+        host_view(i, 1) = 0.0;
+        host_view(i, 2) = 0.0;
+      }
+      Kokkos::fence();
+      Kokkos::deep_copy(orig, host_view);
+   }
+
+   void run_parallel(int n) {
+        scatterSize = n;
+        auto policy = Kokkos::RangePolicy<ExecSpace, int>(0, n);
+        Kokkos::parallel_for(policy, *this, "scatter_view_test: Sum");
+   }
+
+   KOKKOS_INLINE_FUNCTION
+   void operator()(int i) const {
       auto scatter_access = scatter_view.access();
       auto scatter_access_atomic = scatter_view.template access<Kokkos::Experimental::ScatterAtomic>();
       for (int j = 0; j < 10; ++j) {
-        auto k = (i + j) % n;
+        auto k = (i + j) % scatterSize;
         scatter_access(k, 0) += 4.2;
         scatter_access_atomic(k, 1) += 2.0;
         scatter_access(k, 2) += 1.0;
       }
-    };
-    Kokkos::parallel_for(policy, f, "scatter_view_test");
-#endif
-    Kokkos::Experimental::contribute(original_view, scatter_view);
-    scatter_view.reset_except(original_view);
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-    Kokkos::parallel_for(policy, f, "scatter_view_test");
-#endif
-    Kokkos::Experimental::contribute(original_view, scatter_view);
-  }
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-  Kokkos::fence();
-  auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), original_view);
-  Kokkos::fence();
-  for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) {
-    auto val0 = host_view(i, 0);
-    auto val1 = host_view(i, 1);
-    auto val2 = host_view(i, 2);
-    EXPECT_TRUE(std::fabs((val0 - 84.0) / 84.0) < 1e-15);
-    EXPECT_TRUE(std::fabs((val1 - 40.0) / 40.0) < 1e-15);
-    EXPECT_TRUE(std::fabs((val2 - 20.0) / 20.0) < 1e-15);
-  }
-#endif
-  {
-    Kokkos::Experimental::ScatterView
-      < double*[3]
-      , Layout
-      , ExecSpace
-      , Kokkos::Experimental::ScatterSum
-      , duplication
-      , contribution
-      >
-      persistent_view("persistent", n);
-    auto result_view = persistent_view.subview();
-    contribute(result_view, persistent_view);
-  }
-}
+    }
 
-template <typename ExecSpace>
+    void validateResults(orig_view_type orig) {
+      auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig);
+      Kokkos::fence();
+      for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) {
+        auto val0 = host_view(i, 0);
+        auto val1 = host_view(i, 1);
+        auto val2 = host_view(i, 2);
+        EXPECT_TRUE(std::fabs((val0 - 84.0) / 84.0) < 1e-14);
+        EXPECT_TRUE(std::fabs((val1 - 40.0) / 40.0) < 1e-14);
+        EXPECT_TRUE(std::fabs((val2 - 20.0) / 20.0) < 1e-14);
+      }
+    }
+};
+
+
+template <typename ExecSpace, typename Layout, int duplication, int contribution>
+struct test_scatter_view_impl_cls<ExecSpace, Layout, duplication, contribution, Kokkos::Experimental::ScatterProd>   
+{
+public:   
+
+   typedef Kokkos::Experimental::ScatterView
+       < double*[3]
+       , Layout
+       , ExecSpace
+       , Kokkos::Experimental::ScatterProd
+       , duplication
+       , contribution
+        > scatter_view_type;
+
+   typedef Kokkos::View<double *[3], Layout, ExecSpace> orig_view_type; 
+
+
+   scatter_view_type scatter_view;
+   int scatterSize;
+
+   test_scatter_view_impl_cls(const scatter_view_type& view){
+      scatter_view = view;
+      scatterSize = 0;
+   }
+
+   void initialize(orig_view_type orig) {
+      auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig);
+      Kokkos::fence();
+      for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) {
+        host_view(i, 0) = 1.0;
+        host_view(i, 1) = 1.0;
+        host_view(i, 2) = 1.0;
+      }
+      Kokkos::fence();
+      Kokkos::deep_copy(orig, host_view);
+   }
+
+   void run_parallel(int n) {
+        scatterSize = n;
+        auto policy = Kokkos::RangePolicy<ExecSpace, int>(0, n);
+        Kokkos::parallel_for(policy, *this, "scatter_view_test: Prod");
+   }
+
+   KOKKOS_INLINE_FUNCTION
+   void operator()(int i) const {
+      auto scatter_access = scatter_view.access();
+      auto scatter_access_atomic = scatter_view.template access<Kokkos::Experimental::ScatterAtomic>();
+      for (int j = 0; j < 4; ++j) {
+        auto k = (i + j) % scatterSize;
+        scatter_access(k, 0) *= 4.0;
+        scatter_access_atomic(k, 1) *= 2.0;
+        scatter_access(k, 2) *= 1.0;
+      }
+    }
+
+    void validateResults(orig_view_type orig) {
+      auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig);
+      Kokkos::fence();
+      for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) {
+        auto val0 = host_view(i, 0);
+        auto val1 = host_view(i, 1);
+        auto val2 = host_view(i, 2);
+        EXPECT_TRUE(std::fabs((val0 - 65536.0) / 65536.0) < 1e-14);
+        EXPECT_TRUE(std::fabs((val1 - 256.0) / 256.0) < 1e-14);
+        EXPECT_TRUE(std::fabs((val2 - 1.0) / 1.0) < 1e-14);
+      }
+    }
+};
+
+
+template <typename ExecSpace, typename Layout, int duplication, int contribution>
+struct test_scatter_view_impl_cls<ExecSpace, Layout, duplication, contribution, Kokkos::Experimental::ScatterMin>   
+{
+public:   
+
+   typedef Kokkos::Experimental::ScatterView
+       < double*[3]
+       , Layout
+       , ExecSpace
+       , Kokkos::Experimental::ScatterMin
+       , duplication
+       , contribution
+        > scatter_view_type;
+
+   typedef Kokkos::View<double *[3], Layout, ExecSpace> orig_view_type; 
+
+
+   scatter_view_type scatter_view;
+   int scatterSize;
+
+   test_scatter_view_impl_cls(const scatter_view_type& view){
+      scatter_view = view;
+      scatterSize = 0;
+   }
+
+   void initialize(orig_view_type orig) {
+      auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig);
+      Kokkos::fence();
+      for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) {
+        host_view(i, 0) = 999999.0;
+        host_view(i, 1) = 999999.0;
+        host_view(i, 2) = 999999.0;
+      }
+      Kokkos::fence();
+      Kokkos::deep_copy(orig, host_view);
+   }
+
+   void run_parallel(int n) {
+        scatterSize = n;
+        auto policy = Kokkos::RangePolicy<ExecSpace, int>(0, n);
+        Kokkos::parallel_for(policy, *this, "scatter_view_test: Prod");
+   }
+
+   KOKKOS_INLINE_FUNCTION
+   void operator()(int i) const {
+      auto scatter_access = scatter_view.access();
+      auto scatter_access_atomic = scatter_view.template access<Kokkos::Experimental::ScatterAtomic>();
+      for (int j = 0; j < 4; ++j) {
+        auto k = (i + j) % scatterSize;
+        scatter_access(k, 0).update((double)(j+1)*4);
+        scatter_access_atomic(k, 1).update((double)(j+1)*2.0);
+        scatter_access(k, 2).update((double)(j+1)*1.0);
+      }
+    }
+
+    void validateResults(orig_view_type orig) {
+      auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig);
+      Kokkos::fence();
+      for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) {
+        auto val0 = host_view(i, 0);
+        auto val1 = host_view(i, 1);
+        auto val2 = host_view(i, 2);
+        EXPECT_TRUE(std::fabs((val0 - 4.0) / 4.0) < 1e-14);
+        EXPECT_TRUE(std::fabs((val1 - 2.0) / 2.0) < 1e-14);
+        EXPECT_TRUE(std::fabs((val2 - 1.0) / 1.0) < 1e-14);
+      }
+    }
+};
+
+
+template <typename ExecSpace, typename Layout, int duplication, int contribution>
+struct test_scatter_view_impl_cls<ExecSpace, Layout, duplication, contribution, Kokkos::Experimental::ScatterMax>   
+{
+public:   
+
+   typedef Kokkos::Experimental::ScatterView
+       < double*[3]
+       , Layout
+       , ExecSpace
+       , Kokkos::Experimental::ScatterMax
+       , duplication
+       , contribution
+        > scatter_view_type;
+
+   typedef Kokkos::View<double *[3], Layout, ExecSpace> orig_view_type; 
+
+
+   scatter_view_type scatter_view;
+   int scatterSize;
+
+   test_scatter_view_impl_cls(const scatter_view_type& view){
+      scatter_view = view;
+      scatterSize = 0;
+   }
+
+   void initialize(orig_view_type orig) {
+      auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig);
+      Kokkos::fence();
+      for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) {
+        host_view(i, 0) = 0.0;
+        host_view(i, 1) = 0.0;
+        host_view(i, 2) = 0.0;
+      }
+      Kokkos::fence();
+      Kokkos::deep_copy(orig, host_view);
+   }
+
+   void run_parallel(int n) {
+        scatterSize = n;
+        auto policy = Kokkos::RangePolicy<ExecSpace, int>(0, n);
+        Kokkos::parallel_for(policy, *this, "scatter_view_test: Prod");
+   }
+
+   KOKKOS_INLINE_FUNCTION
+   void operator()(int i) const {
+      auto scatter_access = scatter_view.access();
+      auto scatter_access_atomic = scatter_view.template access<Kokkos::Experimental::ScatterAtomic>();
+      for (int j = 0; j < 4; ++j) {
+        auto k = (i + j) % scatterSize;
+        scatter_access(k, 0).update((double)(j+1)*4);
+        scatter_access_atomic(k, 1).update((double)(j+1)*2.0);
+        scatter_access(k, 2).update((double)(j+1)*1.0);
+      }
+    }
+
+    void validateResults(orig_view_type orig) {
+      auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig);
+      Kokkos::fence();
+      for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) {
+        auto val0 = host_view(i, 0);
+        auto val1 = host_view(i, 1);
+        auto val2 = host_view(i, 2);
+        EXPECT_TRUE(std::fabs((val0 - 16.0) / 16.0) < 1e-14);
+        EXPECT_TRUE(std::fabs((val1 - 8.0) / 8.0) < 1e-14);
+        EXPECT_TRUE(std::fabs((val2 - 4.0) / 4.0) < 1e-14);
+      }
+    }
+};
+
+
+
+template <typename ExecSpace, typename Layout, int duplication, int contribution, int op>
+struct test_scatter_view_config
+{
+ public:
+   typedef typename test_scatter_view_impl_cls<ExecSpace, Layout, 
+         duplication, contribution, op>::scatter_view_type scatter_view_def;
+   typedef typename test_scatter_view_impl_cls<ExecSpace, Layout, 
+         duplication, contribution, op>::orig_view_type orig_view_def;
+
+   test_scatter_view_config() {
+   }
+
+   void run_test(int n)
+   {
+     //Test creation via create_scatter_view
+     {
+     orig_view_def original_view("original_view", n);
+     scatter_view_def scatter_view = Kokkos::Experimental::create_scatter_view
+       < op
+       , duplication
+       , contribution
+       > (original_view);
+
+     test_scatter_view_impl_cls<ExecSpace, Layout, duplication, contribution, op> scatter_view_test_impl(scatter_view);
+     scatter_view_test_impl.initialize(original_view);
+     scatter_view_test_impl.run_parallel(n);
+
+     Kokkos::Experimental::contribute(original_view, scatter_view);
+     scatter_view.reset_except(original_view);
+
+     scatter_view_test_impl.run_parallel(n);
+
+     Kokkos::Experimental::contribute(original_view, scatter_view);
+     Kokkos::fence();
+
+     scatter_view_test_impl.validateResults(original_view);
+
+     {
+        scatter_view_def persistent_view("persistent", n);
+        auto result_view = persistent_view.subview();
+        contribute(result_view, persistent_view);
+        Kokkos::fence();
+     }
+     }
+     //Test creation via constructor
+     {
+     orig_view_def original_view("original_view", n);
+     scatter_view_def scatter_view(original_view);
+
+     test_scatter_view_impl_cls<ExecSpace, Layout, duplication, contribution, op> scatter_view_test_impl(scatter_view);
+     scatter_view_test_impl.initialize(original_view);
+     scatter_view_test_impl.run_parallel(n);
+
+     Kokkos::Experimental::contribute(original_view, scatter_view);
+     scatter_view.reset_except(original_view);
+
+     scatter_view_test_impl.run_parallel(n);
+
+     Kokkos::Experimental::contribute(original_view, scatter_view);
+     Kokkos::fence();
+
+     scatter_view_test_impl.validateResults(original_view);
+
+     {
+        scatter_view_def persistent_view("persistent", n);
+        auto result_view = persistent_view.subview();
+        contribute(result_view, persistent_view);
+        Kokkos::fence();
+     }
+     }
+   }
+
+};
+
+
+template <typename ExecSpace, int ScatterType>
 struct TestDuplicatedScatterView {
   TestDuplicatedScatterView(int n) {
+    // ScatterSum test
     test_scatter_view_config<ExecSpace, Kokkos::LayoutRight,
       Kokkos::Experimental::ScatterDuplicated,
-      Kokkos::Experimental::ScatterNonAtomic>(n);
+      Kokkos::Experimental::ScatterNonAtomic,
+      ScatterType> test_sv_right_config;
+    test_sv_right_config.run_test(n);
+    test_scatter_view_config<ExecSpace, Kokkos::LayoutLeft,
+      Kokkos::Experimental::ScatterDuplicated,
+      Kokkos::Experimental::ScatterNonAtomic,
+      ScatterType> test_sv_left_config;
+    test_sv_left_config.run_test(n);
   }
 };
 
 #ifdef KOKKOS_ENABLE_CUDA
 // disable duplicated instantiation with CUDA until
 // UniqueToken can support it
-template <>
-struct TestDuplicatedScatterView<Kokkos::Cuda> {
+template <int ScatterType>
+struct TestDuplicatedScatterView<Kokkos::Cuda, ScatterType> {
   TestDuplicatedScatterView(int) {
   }
 };
@@ -129,14 +437,14 @@ struct TestDuplicatedScatterView<Kokkos::Cuda> {
 #ifdef KOKKOS_ENABLE_ROCM
 // disable duplicated instantiation with ROCm until
 // UniqueToken can support it
-template <>
-struct TestDuplicatedScatterView<Kokkos::Experimental::ROCm> {
+template <int ScatterType>
+struct TestDuplicatedScatterView<Kokkos::Experimental::ROCm, ScatterType> {
   TestDuplicatedScatterView(int) {
   }
 };
 #endif
 
-template <typename ExecSpace>
+template <typename ExecSpace, int ScatterType>
 void test_scatter_view(int n)
 {
   // all of these configurations should compile okay, but only some of them are
@@ -149,29 +457,47 @@ void test_scatter_view(int n)
   if (unique_token.size() == 1) {
     test_scatter_view_config<ExecSpace, Kokkos::LayoutRight,
       Kokkos::Experimental::ScatterNonDuplicated,
-      Kokkos::Experimental::ScatterNonAtomic>(n);
+      Kokkos::Experimental::ScatterNonAtomic,
+      ScatterType> test_sv_config;
+    test_sv_config.run_test(n);
   }
 #ifdef KOKKOS_ENABLE_SERIAL
   if (!std::is_same<ExecSpace, Kokkos::Serial>::value) {
 #endif
   test_scatter_view_config<ExecSpace, Kokkos::LayoutRight,
     Kokkos::Experimental::ScatterNonDuplicated,
-    Kokkos::Experimental::ScatterAtomic>(n);
+    Kokkos::Experimental::ScatterAtomic,
+    ScatterType> test_sv_config;
+  test_sv_config.run_test(n);
 #ifdef KOKKOS_ENABLE_SERIAL
   }
 #endif
-
-  TestDuplicatedScatterView<ExecSpace> duptest(n);
+  // with hundreds of threads we were running out of memory.
+  // limit (n) so that duplication doesn't exceed 8GB
+  constexpr std::size_t maximum_allowed_total_bytes = 8ull * 1024ull * 1024ull * 1024ull;
+  std::size_t const maximum_allowed_copy_bytes = maximum_allowed_total_bytes / std::size_t(unique_token.size());
+  constexpr std::size_t bytes_per_value = sizeof(double) * 3;
+  std::size_t const maximum_allowed_copy_values = maximum_allowed_copy_bytes / bytes_per_value;
+  n = std::min(n, int(maximum_allowed_copy_values));
+  TestDuplicatedScatterView<ExecSpace, ScatterType> duptest(n);
 }
 
 TEST_F( TEST_CATEGORY, scatterview) {
 #ifndef KOKKOS_ENABLE_ROCM
-  test_scatter_view<TEST_EXECSPACE>(10);
+  test_scatter_view<TEST_EXECSPACE, Kokkos::Experimental::ScatterSum>(10);
+  test_scatter_view<TEST_EXECSPACE, Kokkos::Experimental::ScatterProd>(10);
+  test_scatter_view<TEST_EXECSPACE, Kokkos::Experimental::ScatterMin>(10);
+  test_scatter_view<TEST_EXECSPACE, Kokkos::Experimental::ScatterMax>(10);
+  // tests were timing out in DEBUG mode, reduce the amount of work
 #ifdef KOKKOS_ENABLE_DEBUG
-  test_scatter_view<TEST_EXECSPACE>(100000);
+  int big_n = 100 * 1000;
 #else
-  test_scatter_view<TEST_EXECSPACE>(10000000);
+  int big_n = 10 * 1000 * 1000;
 #endif
+  test_scatter_view<TEST_EXECSPACE,Kokkos::Experimental::ScatterSum>(big_n);
+  test_scatter_view<TEST_EXECSPACE,Kokkos::Experimental::ScatterProd>(big_n);
+  test_scatter_view<TEST_EXECSPACE,Kokkos::Experimental::ScatterMin>(big_n);
+  test_scatter_view<TEST_EXECSPACE,Kokkos::Experimental::ScatterMax>(big_n);
 #endif
 }
 
diff --git a/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp b/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp
index 426db1dbf0..2d34267df3 100644
--- a/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp
+++ b/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp
@@ -69,7 +69,7 @@ struct TestInsert
 
   void testit( bool rehash_on_fail = true )
   {
-    execution_space::fence();
+    execution_space().fence();
 
     uint32_t failed_count = 0;
     do {
@@ -82,7 +82,7 @@ struct TestInsert
       }
     } while (rehash_on_fail && failed_count > 0u);
 
-    execution_space::fence();
+    execution_space().fence();
   }
 
 
@@ -122,9 +122,9 @@ struct TestInsert
 
     void testit()
     {
-      execution_space::fence();
+      execution_space().fence();
       Kokkos::parallel_for(m_num_erase, *this);
-      execution_space::fence();
+      execution_space().fence();
     }
 
     KOKKOS_INLINE_FUNCTION
@@ -161,9 +161,9 @@ struct TestInsert
 
     void testit(value_type &errors)
     {
-      execution_space::execution_space::fence();
+      execution_space().fence();
       Kokkos::parallel_reduce(m_map.capacity(), *this, errors);
-      execution_space::execution_space::fence();
+      execution_space().fence();
     }
 
     KOKKOS_INLINE_FUNCTION
@@ -247,7 +247,7 @@ void test_failed_insert( uint32_t num_nodes)
   map_type map(num_nodes);
   Impl::TestInsert<map_type> test_insert(map, 2u*num_nodes, 1u);
   test_insert.testit(false /*don't rehash on fail*/);
-  Device::execution_space::fence();
+  typename Device::execution_space().fence();
 
   EXPECT_TRUE( map.failed_insert() );
 }
diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_BitSet.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_BitSet.cpp
new file mode 100644
index 0000000000..cec24e00c7
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_BitSet.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestBitset.hpp>
+
diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_Category.hpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_Category.hpp
new file mode 100644
index 0000000000..358b42d1aa
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_Category.hpp
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_HPX_HPP
+#define KOKKOS_TEST_HPX_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class hpx : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY hpx
+#define TEST_EXECSPACE Kokkos::Experimental::HPX
+
+#endif
diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DualView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DualView.cpp
new file mode 100644
index 0000000000..80af9dc33a
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DualView.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestDualView.hpp>
+
diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_generic.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_generic.cpp
new file mode 100644
index 0000000000..95d49c8acf
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_generic.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestDynViewAPI_generic.hpp>
+
diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank12345.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank12345.cpp
new file mode 100644
index 0000000000..72e0bc6616
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank12345.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestDynViewAPI_rank12345.hpp>
+
diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank67.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank67.cpp
new file mode 100644
index 0000000000..5a104f0de2
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank67.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestDynViewAPI_rank67.hpp>
+
diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynamicView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynamicView.cpp
new file mode 100644
index 0000000000..718b322684
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynamicView.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestDynamicView.hpp>
+
diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ErrorReporter.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ErrorReporter.cpp
new file mode 100644
index 0000000000..ea819ae343
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ErrorReporter.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestErrorReporter.hpp>
+
diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_OffsetView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_OffsetView.cpp
new file mode 100644
index 0000000000..4d3684923f
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_OffsetView.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestOffsetView.hpp>
+
diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ScatterView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ScatterView.cpp
new file mode 100644
index 0000000000..6a871cc121
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ScatterView.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestScatterView.hpp>
+
diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_StaticCrsGraph.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_StaticCrsGraph.cpp
new file mode 100644
index 0000000000..fbb70a762b
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_StaticCrsGraph.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestStaticCrsGraph.hpp>
+
diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_UnorderedMap.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_UnorderedMap.cpp
new file mode 100644
index 0000000000..7e7aad309f
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_UnorderedMap.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestUnorderedMap.hpp>
+
diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_Vector.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_Vector.cpp
new file mode 100644
index 0000000000..5fb3664197
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_Vector.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestVector.hpp>
+
diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp
new file mode 100644
index 0000000000..fb9c263c83
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestViewCtorPropEmbeddedDim.hpp>
+
diff --git a/lib/kokkos/core/cmake/Dependencies.cmake b/lib/kokkos/core/cmake/Dependencies.cmake
index 8d9872725e..9ad7660bdf 100644
--- a/lib/kokkos/core/cmake/Dependencies.cmake
+++ b/lib/kokkos/core/cmake/Dependencies.cmake
@@ -1,5 +1,5 @@
 TRIBITS_PACKAGE_DEFINE_DEPENDENCIES(
-  LIB_OPTIONAL_TPLS Pthread CUDA HWLOC QTHREADS DLlib
+  LIB_OPTIONAL_TPLS Pthread CUDA HWLOC QTHREADS DLlib HPX
   TEST_OPTIONAL_TPLS CUSPARSE
   )
 
diff --git a/lib/kokkos/core/perf_test/CMakeLists.txt b/lib/kokkos/core/perf_test/CMakeLists.txt
index d9c0f89413..d92462a357 100644
--- a/lib/kokkos/core/perf_test/CMakeLists.txt
+++ b/lib/kokkos/core/perf_test/CMakeLists.txt
@@ -47,6 +47,7 @@ TRIBITS_ADD_EXECUTABLE(
   PerformanceTest_TaskDAG
   SOURCES test_taskdag.cpp
   COMM serial mpi
+  TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
   )
 
 TRIBITS_ADD_TEST(
diff --git a/lib/kokkos/core/perf_test/Makefile b/lib/kokkos/core/perf_test/Makefile
index a0ce1e2c31..ca98ca6dde 100644
--- a/lib/kokkos/core/perf_test/Makefile
+++ b/lib/kokkos/core/perf_test/Makefile
@@ -30,6 +30,7 @@ TARGETS =
 #
 
 OBJ_PERF = PerfTestMain.o gtest-all.o
+OBJ_PERF += PerfTest_ExecSpacePartitioning.o
 OBJ_PERF += PerfTestGramSchmidt.o
 OBJ_PERF += PerfTestHexGrad.o
 OBJ_PERF += PerfTest_CustomReduction.o
diff --git a/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp b/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp
index bb2fb5fce5..ff9bf5a91b 100644
--- a/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp
+++ b/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp
@@ -44,6 +44,8 @@
 #ifndef KOKKOS_BLAS_KERNELS_HPP
 #define KOKKOS_BLAS_KERNELS_HPP
 
+#include <type_traits>
+
 namespace Kokkos {
 
 template< class ConstVectorType ,
@@ -123,15 +125,10 @@ struct Dot
 {
   typedef typename Device::execution_space execution_space ;
 
-  typedef typename
-    Impl::StaticAssertSame< Impl::unsigned_< 1 > ,
-                            Impl::unsigned_< Type::Rank > >::type ok_rank ;
+  static_assert( static_cast<unsigned>(Type::Rank) == static_cast<unsigned>(1),
+    "Dot static_assert Fail: Rank != 1");
 
 
-/*  typedef typename
-    Impl::StaticAssertSame< execution_space ,
-                            typename Type::execution_space >::type ok_device ;*/
-
   typedef double value_type ;
 
 #if 1
@@ -164,13 +161,8 @@ struct DotSingle
 {
   typedef typename Device::execution_space execution_space ;
 
-  typedef typename
-    Impl::StaticAssertSame< Impl::unsigned_< 1 > ,
-                            Impl::unsigned_< Type::Rank > >::type ok_rank ;
-
-/*  typedef typename
-    Impl::StaticAssertSame< execution_space ,
-                            typename Type::execution_space >::type ok_device ;*/
+  static_assert( static_cast<unsigned>(Type::Rank) == static_cast<unsigned>(1),
+    "DotSingle static_assert Fail: Rank != 1");
 
   typedef double value_type ;
 
@@ -204,25 +196,11 @@ struct Scale
 {
   typedef typename Device::execution_space execution_space ;
 
-/*  typedef typename
-    Impl::StaticAssertSame< execution_space ,
-                            typename ScalarType::execution_space >::type
-      ok_scalar_device ;
+  static_assert( static_cast<unsigned>(ScalarType::Rank) == static_cast<unsigned>(0),
+    "Scale static_assert Fail: ScalarType::Rank != 0");
 
-  typedef typename
-    Impl::StaticAssertSame< execution_space ,
-                            typename VectorType::execution_space >::type
-      ok_vector_device ;*/
-
-  typedef typename
-    Impl::StaticAssertSame< Impl::unsigned_< 0 > ,
-                            Impl::unsigned_< ScalarType::Rank > >::type
-      ok_scalar_rank ;
-
-  typedef typename
-    Impl::StaticAssertSame< Impl::unsigned_< 1 > ,
-                            Impl::unsigned_< VectorType::Rank > >::type
-      ok_vector_rank ;
+  static_assert( static_cast<unsigned>(VectorType::Rank) == static_cast<unsigned>(1),
+    "Scale static_assert Fail: VectorType::Rank != 1");
 
 #if 1
   typename ScalarType::const_type alpha ;
@@ -251,35 +229,14 @@ struct AXPBY
 {
   typedef typename Device::execution_space execution_space ;
 
-/*  typedef typename
-    Impl::StaticAssertSame< execution_space ,
-                            typename ScalarType::execution_space >::type
-      ok_scalar_device ;
+  static_assert( static_cast<unsigned>(ScalarType::Rank) == static_cast<unsigned>(0),
+    "AXPBY static_assert Fail: ScalarType::Rank != 0");
 
-  typedef typename
-    Impl::StaticAssertSame< execution_space ,
-                            typename ConstVectorType::execution_space >::type
-      ok_const_vector_device ;
+  static_assert( static_cast<unsigned>(ConstVectorType::Rank) == static_cast<unsigned>(1),
+    "AXPBY static_assert Fail: ConstVectorType::Rank != 1");
 
-  typedef typename
-    Impl::StaticAssertSame< execution_space ,
-                            typename VectorType::execution_space >::type
-      ok_vector_device ;*/
-
-  typedef typename
-    Impl::StaticAssertSame< Impl::unsigned_< 0 > ,
-                            Impl::unsigned_< ScalarType::Rank > >::type
-      ok_scalar_rank ;
-
-  typedef typename
-    Impl::StaticAssertSame< Impl::unsigned_< 1 > ,
-                            Impl::unsigned_< ConstVectorType::Rank > >::type
-      ok_const_vector_rank ;
-
-  typedef typename
-    Impl::StaticAssertSame< Impl::unsigned_< 1 > ,
-                            Impl::unsigned_< VectorType::Rank > >::type
-      ok_vector_rank ;
+  static_assert( static_cast<unsigned>(VectorType::Rank) == static_cast<unsigned>(1),
+    "AXPBY static_assert Fail: VectorType::Rank != 1");
 
 #if 1
   typename ScalarType::const_type alpha , beta ;
diff --git a/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp b/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp
index b169b02903..d812b16d85 100644
--- a/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp
+++ b/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp
@@ -183,7 +183,7 @@ struct ModifiedGramSchmidt
       }
     }
 
-    execution_space::fence();
+    execution_space().fence();
 
     return timer.seconds();
   }
diff --git a/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp b/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp
index b228dd2e2e..03285a375c 100644
--- a/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp
+++ b/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp
@@ -253,12 +253,12 @@ struct HexGrad
     double dt_min = 0 ;
 
     Kokkos::parallel_for( count , Init( coord ) );
-    execution_space::fence();
+    execution_space().fence();
 
     for ( int i = 0 ; i < iter ; ++i ) {
       Kokkos::Timer timer ;
       Kokkos::parallel_for( count , HexGrad<execution_space>( coord , grad ) );
-      execution_space::fence();
+      execution_space().fence();
       const double dt = timer.seconds();
       if ( 0 == i ) dt_min = dt ;
       else dt_min = dt < dt_min ? dt : dt_min ;
diff --git a/lib/kokkos/core/perf_test/PerfTestMDRange.hpp b/lib/kokkos/core/perf_test/PerfTestMDRange.hpp
index 51affa6a2e..f433451f78 100644
--- a/lib/kokkos/core/perf_test/PerfTestMDRange.hpp
+++ b/lib/kokkos/core/perf_test/PerfTestMDRange.hpp
@@ -125,15 +125,15 @@ struct MultiDimRangePerf3D
       Kokkos::MDRangePolicy<Kokkos::Rank<3, iterate_type::Right, iterate_type::Right>, execution_space > policy(point_type{{0,0,0}},point_type{{icount,jcount,kcount}},tile_type{{Ti,Tj,Tk}} );
 
       Kokkos::parallel_for( policy_initA, Init(Atest, icount, jcount, kcount) );
-      execution_space::fence();
+      execution_space().fence();
       Kokkos::parallel_for( policy_initB, Init(Btest, icount+2, jcount+2, kcount+2) );
-      execution_space::fence();
+      execution_space().fence();
 
     for (int i = 0; i < iter; ++i)
     {
       Kokkos::Timer timer;
       Kokkos::parallel_for( policy, FunctorType(Atest, Btest, icount, jcount, kcount) );
-      execution_space::fence();
+      execution_space().fence();
       const double dt = timer.seconds();
       if ( 0 == i ) dt_min = dt ;
       else dt_min = dt < dt_min ? dt : dt_min ;
@@ -189,15 +189,15 @@ struct MultiDimRangePerf3D
       Kokkos::MDRangePolicy<Kokkos::Rank<3, iterate_type::Left, iterate_type::Left>, execution_space > policy({{0,0,0}},{{icount,jcount,kcount}},{{Ti,Tj,Tk}} ); 
 
       Kokkos::parallel_for( policy_initA, Init(Atest, icount, jcount, kcount) );
-      execution_space::fence();
+      execution_space().fence();
       Kokkos::parallel_for( policy_initB, Init(Btest, icount+2, jcount+2, kcount+2) );
-      execution_space::fence();
+      execution_space().fence();
 
     for (int i = 0; i < iter; ++i)
     {
       Kokkos::Timer timer;
       Kokkos::parallel_for( policy, FunctorType(Atest, Btest, icount, jcount, kcount) );
-      execution_space::fence();
+      execution_space().fence();
       const double dt = timer.seconds();
       if ( 0 == i ) dt_min = dt ;
       else dt_min = dt < dt_min ? dt : dt_min ;
@@ -368,15 +368,15 @@ struct RangePolicyCollapseTwo
     double dt_min = 0;
 
     Kokkos::parallel_for( policy, Init(Atest,icount,jcount,kcount) );
-    execution_space::fence();
+    execution_space().fence();
     Kokkos::parallel_for( policy_initB, Init(Btest,icount+2,jcount+2,kcount+2) );
-    execution_space::fence();
+    execution_space().fence();
 
     for (int i = 0; i < iter; ++i)
     {
       Kokkos::Timer timer;
       Kokkos::parallel_for(policy, FunctorType(Atest, Btest, icount, jcount, kcount));
-      execution_space::fence();
+      execution_space().fence();
       const double dt = timer.seconds();
       if ( 0 == i ) dt_min = dt ;
       else dt_min = dt < dt_min ? dt : dt_min ;
@@ -513,15 +513,15 @@ struct RangePolicyCollapseAll
     double dt_min = 0;
 
     Kokkos::parallel_for( policy, Init(Atest,icount,jcount,kcount) );
-    execution_space::fence();
+    execution_space().fence();
     Kokkos::parallel_for( policy_initB, Init(Btest,icount+2,jcount+2,kcount+2) );
-    execution_space::fence();
+    execution_space().fence();
 
     for (int i = 0; i < iter; ++i)
     {
       Kokkos::Timer timer;
       Kokkos::parallel_for(policy, FunctorType(Atest, Btest, icount, jcount, kcount));
-      execution_space::fence();
+      execution_space().fence();
       const double dt = timer.seconds();
       if ( 0 == i ) dt_min = dt ;
       else dt_min = dt < dt_min ? dt : dt_min ;
diff --git a/lib/kokkos/core/perf_test/PerfTest_ExecSpacePartitioning.cpp b/lib/kokkos/core/perf_test/PerfTest_ExecSpacePartitioning.cpp
new file mode 100644
index 0000000000..2fc889beed
--- /dev/null
+++ b/lib/kokkos/core/perf_test/PerfTest_ExecSpacePartitioning.cpp
@@ -0,0 +1,564 @@
+#include <Kokkos_Core.hpp>
+#include <gtest/gtest.h>
+#include <PerfTest_Category.hpp>
+
+
+namespace Test {
+
+namespace {
+  template<class ExecSpace>
+  struct SpaceInstance {
+    static ExecSpace create() {
+      return ExecSpace();
+    }
+    static void destroy(ExecSpace&) {
+    }
+    static bool overlap() {
+      return false;
+    }
+  };
+
+  #ifndef KOKKOS_ENABLE_DEBUG
+  #ifdef KOKKOS_ENABLE_CUDA
+  template<>
+  struct SpaceInstance<Kokkos::Cuda> {
+    static Kokkos::Cuda create() {
+      cudaStream_t stream;
+      cudaStreamCreate(&stream);
+      return Kokkos::Cuda(stream);
+    }
+    static void destroy(Kokkos::Cuda& space) {
+      cudaStream_t stream = space.cuda_stream();
+      cudaStreamDestroy(stream);
+    }
+    static bool overlap() {
+      bool value = true;
+      auto local_rank_str = std::getenv("CUDA_LAUNCH_BLOCKING");
+      if(local_rank_str) {
+        value = (std::atoi(local_rank_str)==0);
+      }
+      return value;
+    }
+  };
+  #endif
+  #endif
+}
+
+struct FunctorRange {
+  int M,R;
+  Kokkos::View<double**,TEST_EXECSPACE> a;
+  FunctorRange(int M_, int R_, Kokkos::View<double**,TEST_EXECSPACE> a_):M(M_),R(R_),a(a_){}
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int i) const {
+    for(int r=0;r<R;r++)
+    for(int j=0;j<M;j++) {
+      a(i,j)+=1.0;
+    }
+  }
+};
+
+struct FunctorMDRange {
+  int M,R;
+  Kokkos::View<double**,TEST_EXECSPACE> a;
+  FunctorMDRange(int M_, int R_, Kokkos::View<double**,TEST_EXECSPACE> a_):M(M_),R(R_),a(a_){}
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int i, const int) const {
+    for(int j=0;j<M;j++)
+      a(i,j)+=1.0;
+  }
+};
+
+struct FunctorTeam {
+  int M,R;
+  Kokkos::View<double**,Kokkos::LayoutRight,TEST_EXECSPACE> a;
+  FunctorTeam(int M_, int R_, Kokkos::View<double**,Kokkos::LayoutRight,TEST_EXECSPACE> a_):M(M_),R(R_),a(a_){}
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const Kokkos::TeamPolicy<TEST_EXECSPACE>::member_type& team) const {
+    int i = team.league_rank();
+    for(int r=0;r<R;r++) {
+      Kokkos::parallel_for(Kokkos::TeamThreadRange(team,M), [&] (const int j) {
+        a(i,j)+=1.0;
+      });
+    }
+  }
+};
+
+struct FunctorRangeReduce {
+  int M,R;
+  Kokkos::View<double**,TEST_EXECSPACE> a;
+  FunctorRangeReduce(int M_, int R_, Kokkos::View<double**,TEST_EXECSPACE> a_):M(M_),R(R_),a(a_){}
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int i, double& tmp) const {
+    for(int r=0;r<R;r++)
+    for(int j=0;j<M;j++) {
+      tmp += a(i,j);
+    }
+  }
+};
+
+struct FunctorMDRangeReduce {
+  int M,R;
+  Kokkos::View<double**,TEST_EXECSPACE> a;
+  FunctorMDRangeReduce(int M_, int R_, Kokkos::View<double**,TEST_EXECSPACE> a_):M(M_),R(R_),a(a_){}
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int i, const int, double& tmp) const {
+    for(int j=0;j<M;j++)
+      tmp += a(i,j);
+  }
+};
+
+struct FunctorTeamReduce {
+  int M,R;
+  Kokkos::View<double**,Kokkos::LayoutRight,TEST_EXECSPACE> a;
+  FunctorTeamReduce(int M_, int R_, Kokkos::View<double**,Kokkos::LayoutRight,TEST_EXECSPACE> a_):M(M_),R(R_),a(a_){}
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const Kokkos::TeamPolicy<TEST_EXECSPACE>::member_type& team, double& tmp) const {
+    int i = team.league_rank();
+    for(int r=0;r<R;r++) {
+      double val;
+      Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,M), [&] (const int j, double& tmp2) {
+        tmp2 += a(i,j);
+      },val);
+      tmp+=val;
+    }
+  }
+};
+
+TEST_F( default_exec, overlap_range_policy ) {
+  int N = 2000;
+   int M = 10000;
+   int R =  10;
+
+   TEST_EXECSPACE space;
+   TEST_EXECSPACE space1 = SpaceInstance<TEST_EXECSPACE>::create();
+   TEST_EXECSPACE space2 = SpaceInstance<TEST_EXECSPACE>::create();
+
+   Kokkos::View<double**,TEST_EXECSPACE> a("A",N,M);
+   FunctorRange f(M,R,a);
+   FunctorRangeReduce fr(M,R,a);
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel0",
+       Kokkos::RangePolicy<TEST_EXECSPACE>(0,N), FunctorRange(M,R,a));
+
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel1",
+       Kokkos::Experimental::require(
+           Kokkos::RangePolicy<TEST_EXECSPACE>(space1,0,N),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel2",
+       Kokkos::Experimental::require(
+           Kokkos::RangePolicy<TEST_EXECSPACE>(space2,0,N),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::fence();
+
+   Kokkos::Timer timer;
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel3",
+       Kokkos::Experimental::require(
+           Kokkos::RangePolicy<TEST_EXECSPACE>(space,0,N),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel4",
+       Kokkos::Experimental::require(
+           Kokkos::RangePolicy<TEST_EXECSPACE>(space,0,N),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::fence();
+
+   timer.reset();
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel5",
+       Kokkos::Experimental::require(
+           Kokkos::RangePolicy<TEST_EXECSPACE>(space1,0,N),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , FunctorRange(M,R,a));
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel6",
+       Kokkos::Experimental::require(
+           Kokkos::RangePolicy<TEST_EXECSPACE>(space2,0,N),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , FunctorRange(M,R,a));
+   Kokkos::fence();
+   double time_overlap = timer.seconds();
+
+   timer.reset();
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel7",
+       Kokkos::Experimental::require(
+           Kokkos::RangePolicy<TEST_EXECSPACE>(space,0,N),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel8",
+       Kokkos::Experimental::require(
+           Kokkos::RangePolicy<TEST_EXECSPACE>(space,0,N),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::fence();
+   double time_end = timer.seconds();
+
+   if(SpaceInstance<TEST_EXECSPACE>::overlap()) {
+     ASSERT_TRUE( (time_end > 1.5*time_overlap) );
+   }
+   printf("Time RangePolicy: NonOverlap: %lf Time Overlap: %lf\n",time_end,time_overlap);
+
+   Kokkos::View<double,TEST_EXECSPACE> result("result");
+   Kokkos::View<double,TEST_EXECSPACE> result1("result1");
+   Kokkos::View<double,TEST_EXECSPACE> result2("result2");
+   Kokkos::View<double,Kokkos::HostSpace> h_result("h_result");
+   Kokkos::View<double,Kokkos::HostSpace> h_result1("h_result1");
+   Kokkos::View<double,Kokkos::HostSpace> h_result2("h_result2");
+
+   timer.reset();
+   Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::RangePolicy<TEST_EXECSPACE>(space,0,N),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result);
+   Kokkos::fence();
+   double time_fenced = timer.seconds();
+   Kokkos::deep_copy(h_result,result);
+   
+   timer.reset();  
+   Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::RangePolicy<TEST_EXECSPACE>(space,0,N),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result);   
+   double time_not_fenced = timer.seconds();
+   Kokkos::fence();
+   if(SpaceInstance<TEST_EXECSPACE>::overlap()) {
+     ASSERT_TRUE(time_fenced>2.0*time_not_fenced);
+   }
+
+   timer.reset();
+   Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::RangePolicy<TEST_EXECSPACE>(space,0,N),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result);
+   Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::RangePolicy<TEST_EXECSPACE>(space,0,N),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result);
+  Kokkos::fence();
+  double time_no_overlapped_reduce = timer.seconds();
+
+   timer.reset();
+   Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::RangePolicy<TEST_EXECSPACE>(space1,0,N),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result1);
+   Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::RangePolicy<TEST_EXECSPACE>(space2,0,N),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result2);
+  Kokkos::fence();
+  double time_overlapped_reduce = timer.seconds();
+
+  Kokkos::deep_copy(h_result2,result2);
+  Kokkos::deep_copy(h_result1,result1);
+
+  ASSERT_EQ(h_result1(),h_result()); 
+  ASSERT_EQ(h_result2(),h_result()); 
+
+   if(SpaceInstance<TEST_EXECSPACE>::overlap()) {
+     ASSERT_TRUE(time_overlapped_reduce < 1.5*time_no_overlapped_reduce);
+   }
+   printf("Time RangePolicy Reduce: NonOverlap: %lf Time Overlap: %lf\n",time_no_overlapped_reduce,time_overlapped_reduce);
+   SpaceInstance<TEST_EXECSPACE>::destroy(space1);
+   SpaceInstance<TEST_EXECSPACE>::destroy(space2);
+}
+
+TEST_F( default_exec, overlap_mdrange_policy ) {
+   int N = 200;
+   int M = 10000;
+   int R =  10;
+
+   TEST_EXECSPACE space;
+   TEST_EXECSPACE space1 = SpaceInstance<TEST_EXECSPACE>::create();
+   TEST_EXECSPACE space2 = SpaceInstance<TEST_EXECSPACE>::create();
+
+   Kokkos::View<double**,TEST_EXECSPACE> a("A",N,M);
+   FunctorMDRange f(M,R,a);
+   FunctorMDRangeReduce fr(M,R,a);
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel0",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>({0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , FunctorMDRange(M,R,a));
+
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel1",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>(space1,{0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel2",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>(space2,{0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::fence();
+
+   Kokkos::Timer timer;
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel3",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>(space,{0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel4",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>(space,{0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::fence();
+
+   timer.reset();
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel5",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>(space1,{0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , FunctorMDRange(M,R,a));
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel6",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>(space2,{0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , FunctorMDRange(M,R,a));
+   Kokkos::fence();
+   double time_overlap = timer.seconds();
+
+   timer.reset();
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel7",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>(space,{0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel8",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>(space,{0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::fence();
+   double time_end = timer.seconds();
+
+   if(SpaceInstance<TEST_EXECSPACE>::overlap()) {
+     ASSERT_TRUE( (time_end > 1.5*time_overlap) );
+   }
+   printf("Time MDRangePolicy: NonOverlap: %lf Time Overlap: %lf\n",time_end,time_overlap);
+
+   Kokkos::View<double,TEST_EXECSPACE> result("result");
+   Kokkos::View<double,TEST_EXECSPACE> result1("result1");
+   Kokkos::View<double,TEST_EXECSPACE> result2("result2");
+   Kokkos::View<double,Kokkos::HostSpace> h_result("h_result");
+   Kokkos::View<double,Kokkos::HostSpace> h_result1("h_result1");
+   Kokkos::View<double,Kokkos::HostSpace> h_result2("h_result2");
+
+   timer.reset();
+   Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>(space,{0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result);
+   Kokkos::fence();
+   double time_fenced = timer.seconds();
+   Kokkos::deep_copy(h_result,result);
+   
+   timer.reset();  
+   Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>(space,{0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result);   
+   double time_not_fenced = timer.seconds();
+   Kokkos::fence();
+   if(SpaceInstance<TEST_EXECSPACE>::overlap()) {
+     ASSERT_TRUE(time_fenced>2.0*time_not_fenced);
+   }
+
+   timer.reset();
+   Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>(space,{0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result);
+   Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>(space,{0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result);
+  Kokkos::fence();
+  double time_no_overlapped_reduce = timer.seconds();
+
+   timer.reset();
+   Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>(space1,{0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result1);
+   Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::MDRangePolicy<TEST_EXECSPACE,Kokkos::Rank<2>>(space2,{0,0},{N,R}),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result2);
+  Kokkos::fence();
+  double time_overlapped_reduce = timer.seconds();
+
+  Kokkos::deep_copy(h_result2,result2);
+  Kokkos::deep_copy(h_result1,result1);
+
+  ASSERT_EQ(h_result1(),h_result()); 
+  ASSERT_EQ(h_result2(),h_result()); 
+
+   if(SpaceInstance<TEST_EXECSPACE>::overlap()) {
+     ASSERT_TRUE(time_overlapped_reduce < 1.5*time_no_overlapped_reduce);
+   }
+   printf("Time MDRangePolicy Reduce: NonOverlap: %lf Time Overlap: %lf\n",time_no_overlapped_reduce,time_overlapped_reduce);
+   SpaceInstance<TEST_EXECSPACE>::destroy(space2);
+   SpaceInstance<TEST_EXECSPACE>::destroy(space1);
+
+}
+
+TEST_F( default_exec, overlap_team_policy ) {
+  int N = 20;
+   int M = 1000000;
+   int R =  10;
+
+   TEST_EXECSPACE space;
+   TEST_EXECSPACE space1 = SpaceInstance<TEST_EXECSPACE>::create();
+   TEST_EXECSPACE space2 = SpaceInstance<TEST_EXECSPACE>::create();
+
+   Kokkos::View<double**,Kokkos::LayoutRight,TEST_EXECSPACE> a("A",N,M);
+   FunctorTeam f(M,R,a);
+   FunctorTeamReduce fr(M,R,a);
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel0",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , FunctorTeam(M,R,a));
+
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel1",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(space1,N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel2",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(space2,N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::fence();
+
+   Kokkos::Timer timer;
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel3",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(space,N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel4",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(space,N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::fence();
+
+   timer.reset();
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel5",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(space1,N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , FunctorTeam(M,R,a));
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel6",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(space2,N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , FunctorTeam(M,R,a));
+   Kokkos::fence();
+   double time_overlap = timer.seconds();
+
+   timer.reset();
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel7",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(space,N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::parallel_for("default_exec::overlap_range_policy::kernel8",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(space,N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , f);
+   Kokkos::fence();
+   double time_end = timer.seconds();
+
+   if(SpaceInstance<TEST_EXECSPACE>::overlap()) {
+     ASSERT_TRUE( (time_end > 1.5*time_overlap) );
+   }
+   printf("Time TeamPolicy: NonOverlap: %lf Time Overlap: %lf\n",time_end,time_overlap);
+
+   Kokkos::View<double,TEST_EXECSPACE> result("result");
+   Kokkos::View<double,TEST_EXECSPACE> result1("result1");
+   Kokkos::View<double,TEST_EXECSPACE> result2("result2");
+   Kokkos::View<double,Kokkos::HostSpace> h_result("h_result");
+   Kokkos::View<double,Kokkos::HostSpace> h_result1("h_result1");
+   Kokkos::View<double,Kokkos::HostSpace> h_result2("h_result2");
+
+   timer.reset();
+   Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(space,N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result);
+   Kokkos::fence();
+   double time_fenced = timer.seconds();
+   Kokkos::deep_copy(h_result,result);
+   
+   timer.reset();  
+   Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(space,N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result);   
+   double time_not_fenced = timer.seconds();
+   Kokkos::fence();
+   if(SpaceInstance<TEST_EXECSPACE>::overlap()) {
+     ASSERT_TRUE(time_fenced>2.0*time_not_fenced);
+   }
+   timer.reset();
+   Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(space,N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result);
+   Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(space,N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result);
+  Kokkos::fence();
+  double time_no_overlapped_reduce = timer.seconds();
+
+   timer.reset();
+   Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(space1,N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result1);
+   Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce",
+       Kokkos::Experimental::require(
+           Kokkos::TeamPolicy<TEST_EXECSPACE>(space2,N,Kokkos::AUTO),
+           Kokkos::Experimental::WorkItemProperty::HintLightWeight)
+       , fr, result2);
+  Kokkos::fence();
+  double time_overlapped_reduce = timer.seconds();
+
+  Kokkos::deep_copy(h_result2,result2);
+  Kokkos::deep_copy(h_result1,result1);
+
+  ASSERT_EQ(h_result1(),h_result()); 
+  ASSERT_EQ(h_result2(),h_result()); 
+
+   if(SpaceInstance<TEST_EXECSPACE>::overlap()) {
+     ASSERT_TRUE(time_overlapped_reduce < 1.5*time_no_overlapped_reduce);
+   }
+   printf("Time TeamPolicy Reduce: NonOverlap: %lf Time Overlap: %lf\n",time_no_overlapped_reduce,time_overlapped_reduce);
+   SpaceInstance<TEST_EXECSPACE>::destroy(space1);
+   SpaceInstance<TEST_EXECSPACE>::destroy(space2);
+}
+}
diff --git a/lib/kokkos/core/perf_test/PerfTest_ViewAllocate.cpp b/lib/kokkos/core/perf_test/PerfTest_ViewAllocate.cpp
index 7d64591d9f..685194c150 100644
--- a/lib/kokkos/core/perf_test/PerfTest_ViewAllocate.cpp
+++ b/lib/kokkos/core/perf_test/PerfTest_ViewAllocate.cpp
@@ -121,6 +121,7 @@ void run_allocateview_tests(int N, int R) {
       Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) {
         a_ptr[i] = 0.0;
       });
+      Kokkos::fence();
       Kokkos::kokkos_free(a_ptr);
     }
     time_raw = timer.seconds()/R;
diff --git a/lib/kokkos/core/perf_test/PerfTest_ViewCopy.hpp b/lib/kokkos/core/perf_test/PerfTest_ViewCopy.hpp
index 3f46187957..eff31c69bb 100644
--- a/lib/kokkos/core/perf_test/PerfTest_ViewCopy.hpp
+++ b/lib/kokkos/core/perf_test/PerfTest_ViewCopy.hpp
@@ -95,6 +95,7 @@ void run_deepcopyview_tests123(int N, int R) {
         a_ptr[i] = b_ptr[i];
       });
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
@@ -135,6 +136,7 @@ void run_deepcopyview_tests45(int N, int R) {
         a_ptr[i] = b_ptr[i];
       });
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
@@ -169,6 +171,7 @@ void run_deepcopyview_tests6(int N, int R) {
         a_ptr[i] = b_ptr[i];
       });
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
@@ -202,6 +205,7 @@ void run_deepcopyview_tests7(int N, int R) {
         a_ptr[i] = b_ptr[i];
       });
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
@@ -235,6 +239,7 @@ void run_deepcopyview_tests8(int N, int R) {
         a_ptr[i] = b_ptr[i];
       });
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
diff --git a/lib/kokkos/core/perf_test/PerfTest_ViewFill.hpp b/lib/kokkos/core/perf_test/PerfTest_ViewFill.hpp
index c50d13d1ed..b17356f0c8 100644
--- a/lib/kokkos/core/perf_test/PerfTest_ViewFill.hpp
+++ b/lib/kokkos/core/perf_test/PerfTest_ViewFill.hpp
@@ -90,6 +90,7 @@ void run_fillview_tests123(int N, int R) {
         a_ptr[i] = 1.1;
       });
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
@@ -126,6 +127,7 @@ void run_fillview_tests45(int N, int R) {
         a_ptr[i] = 1.1;
       });
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
@@ -157,6 +159,7 @@ void run_fillview_tests6(int N, int R) {
         a_ptr[i] = 1.1;
       });
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
@@ -187,6 +190,7 @@ void run_fillview_tests7(int N, int R) {
         a_ptr[i] = 1.1;
       });
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
@@ -217,6 +221,7 @@ void run_fillview_tests8(int N, int R) {
         a_ptr[i] = 1.1;
       });
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
diff --git a/lib/kokkos/core/perf_test/PerfTest_ViewResize.hpp b/lib/kokkos/core/perf_test/PerfTest_ViewResize.hpp
index 2720f4855c..b5019b467a 100644
--- a/lib/kokkos/core/perf_test/PerfTest_ViewResize.hpp
+++ b/lib/kokkos/core/perf_test/PerfTest_ViewResize.hpp
@@ -95,7 +95,9 @@ void run_resizeview_tests123(int N, int R) {
       Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) {
         a1_ptr[i] = a_ptr[i];
       });
+      Kokkos::fence();
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
@@ -143,7 +145,9 @@ void run_resizeview_tests45(int N, int R) {
       Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) {
         a1_ptr[i] = a_ptr[i];
       });
+      Kokkos::fence();
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
@@ -181,7 +185,9 @@ void run_resizeview_tests6(int N, int R) {
       Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) {
         a1_ptr[i] = a_ptr[i];
       });
+      Kokkos::fence();
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
@@ -218,7 +224,9 @@ void run_resizeview_tests7(int N, int R) {
       Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) {
         a1_ptr[i] = a_ptr[i];
       });
+      Kokkos::fence();
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
@@ -255,7 +263,9 @@ void run_resizeview_tests8(int N, int R) {
       Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) {
         a1_ptr[i] = a_ptr[i];
       });
+      Kokkos::fence();
     }
+    Kokkos::fence();
     time_raw = timer.seconds()/R;
   }
   #endif
diff --git a/lib/kokkos/core/perf_test/test_atomic.cpp b/lib/kokkos/core/perf_test/test_atomic.cpp
index 6bb22e4e30..24e4f015d3 100644
--- a/lib/kokkos/core/perf_test/test_atomic.cpp
+++ b/lib/kokkos/core/perf_test/test_atomic.cpp
@@ -69,7 +69,7 @@ typedef Kokkos::DefaultExecutionSpace exec_space;
 #define	WHITE		8
 
 void textcolor(int attr, int fg, int bg)
-{	char command[13];
+{	char command[40];
 
 	/* Command is the control command to the terminal */
 	sprintf(command, "%c[%d;%d;%dm", 0x1B, attr, fg + 30, bg + 40);
@@ -85,7 +85,7 @@ struct ZeroFunctor{
   typedef typename Kokkos::View<T,execution_space>::HostMirror h_type;
   type data;
   KOKKOS_INLINE_FUNCTION
-  void operator()(int i) const {
+  void operator()(int) const {
     data() = 0;
   }
 };
@@ -101,7 +101,7 @@ struct AddFunctor{
   type data;
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(int i) const {
+  void operator()(int) const {
     Kokkos::atomic_fetch_add(&data(),(T)1);
   }
 };
@@ -113,12 +113,12 @@ T AddLoop(int loop) {
   typename ZeroFunctor<T,exec_space>::h_type h_data("HData");
   f_zero.data = data;
   Kokkos::parallel_for(1,f_zero);
-  exec_space::fence();
+  exec_space().fence();
 
   struct AddFunctor<T,exec_space> f_add;
   f_add.data = data;
   Kokkos::parallel_for(loop,f_add);
-  exec_space::fence();
+  exec_space().fence();
 
   Kokkos::deep_copy(h_data,data);
   T val = h_data();
@@ -132,7 +132,7 @@ struct AddNonAtomicFunctor{
   type data;
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(int i) const {
+  void operator()(int) const {
     data()+=(T)1;
   }
 };
@@ -145,12 +145,12 @@ T AddLoopNonAtomic(int loop) {
 
   f_zero.data = data;
   Kokkos::parallel_for(1,f_zero);
-  exec_space::fence();
+  exec_space().fence();
 
   struct AddNonAtomicFunctor<T,exec_space> f_add;
   f_add.data = data;
   Kokkos::parallel_for(loop,f_add);
-  exec_space::fence();
+  exec_space().fence();
 
   Kokkos::deep_copy(h_data,data);
   T val = h_data();
@@ -178,7 +178,7 @@ struct CASFunctor{
   type data;
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(int i) const {
+  void operator()(int) const {
 	  T old = data();
 	  T newval, assumed;
 	  do {
@@ -197,12 +197,12 @@ T CASLoop(int loop) {
   typename ZeroFunctor<T,exec_space>::h_type h_data("HData");
   f_zero.data = data;
   Kokkos::parallel_for(1,f_zero);
-  exec_space::fence();
+  exec_space().fence();
 
   struct CASFunctor<T,exec_space> f_cas;
   f_cas.data = data;
   Kokkos::parallel_for(loop,f_cas);
-  exec_space::fence();
+  exec_space().fence();
 
   Kokkos::deep_copy(h_data,data);
   T val = h_data();
@@ -217,7 +217,7 @@ struct CASNonAtomicFunctor{
   type data;
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(int i) const {
+  void operator()(int) const {
 	  volatile T assumed;
 	  volatile T newval;
 	  bool fail=1;
@@ -240,12 +240,12 @@ T CASLoopNonAtomic(int loop) {
   typename ZeroFunctor<T,exec_space>::h_type h_data("HData");
   f_zero.data = data;
   Kokkos::parallel_for(1,f_zero);
-  exec_space::fence();
+  exec_space().fence();
 
   struct CASNonAtomicFunctor<T,exec_space> f_cas;
   f_cas.data = data;
   Kokkos::parallel_for(loop,f_cas);
-  exec_space::fence();
+  exec_space().fence();
 
   Kokkos::deep_copy(h_data,data);
   T val = h_data();
@@ -296,19 +296,19 @@ T ExchLoop(int loop) {
   typename ZeroFunctor<T,exec_space>::h_type h_data("HData");
   f_zero.data = data;
   Kokkos::parallel_for(1,f_zero);
-  exec_space::fence();
+  exec_space().fence();
 
   typename ZeroFunctor<T,exec_space>::type data2("Data");
   typename ZeroFunctor<T,exec_space>::h_type h_data2("HData");
   f_zero.data = data2;
   Kokkos::parallel_for(1,f_zero);
-  exec_space::fence();
+  exec_space().fence();
 
   struct ExchFunctor<T,exec_space> f_exch;
   f_exch.data = data;
   f_exch.data2 = data2;
   Kokkos::parallel_for(loop,f_exch);
-  exec_space::fence();
+  exec_space().fence();
 
   Kokkos::deep_copy(h_data,data);
   Kokkos::deep_copy(h_data2,data2);
@@ -339,19 +339,19 @@ T ExchLoopNonAtomic(int loop) {
   typename ZeroFunctor<T,exec_space>::h_type h_data("HData");
   f_zero.data = data;
   Kokkos::parallel_for(1,f_zero);
-  exec_space::fence();
+  exec_space().fence();
 
   typename ZeroFunctor<T,exec_space>::type data2("Data");
   typename ZeroFunctor<T,exec_space>::h_type h_data2("HData");
   f_zero.data = data2;
   Kokkos::parallel_for(1,f_zero);
-  exec_space::fence();
+  exec_space().fence();
 
   struct ExchNonAtomicFunctor<T,exec_space> f_exch;
   f_exch.data = data;
   f_exch.data2 = data2;
   Kokkos::parallel_for(loop,f_exch);
-  exec_space::fence();
+  exec_space().fence();
 
   Kokkos::deep_copy(h_data,data);
   Kokkos::deep_copy(h_data2,data2);
diff --git a/lib/kokkos/core/perf_test/test_mempool.cpp b/lib/kokkos/core/perf_test/test_mempool.cpp
index 9fd58eda91..c47730ec69 100644
--- a/lib/kokkos/core/perf_test/test_mempool.cpp
+++ b/lib/kokkos/core/perf_test/test_mempool.cpp
@@ -153,6 +153,7 @@ struct TestFunctor {
       typedef Kokkos::RangePolicy< ExecSpace , TagDel > policy ;
 
       Kokkos::parallel_for( policy(0,range_iter), *this );
+      Kokkos::fence();
     }
 
   //----------------------------------------
diff --git a/lib/kokkos/core/perf_test/test_taskdag.cpp b/lib/kokkos/core/perf_test/test_taskdag.cpp
index 8d5e1c475f..41198edfe1 100644
--- a/lib/kokkos/core/perf_test/test_taskdag.cpp
+++ b/lib/kokkos/core/perf_test/test_taskdag.cpp
@@ -92,27 +92,26 @@ long fib_alloc_count( long n )
   return count[ n & mask ];
 }
 
-template< class Space >
+template< class Scheduler >
 struct TestFib {
 
-  using Scheduler   = Kokkos::TaskScheduler< Space > ;
   using MemorySpace = typename Scheduler::memory_space ;
   using MemberType  = typename Scheduler::member_type ;
-  using FutureType  = Kokkos::Future< long , Space > ;
+  using FutureType  = Kokkos::BasicFuture< long , Scheduler > ;
 
   typedef long value_type ;
 
-  Scheduler  sched ;
   FutureType dep[2] ;
   const value_type n ;
 
   KOKKOS_INLINE_FUNCTION
-  TestFib( const Scheduler & arg_sched , const value_type arg_n )
-    : sched( arg_sched ), dep{} , n( arg_n ) {}
+  TestFib( const value_type arg_n )
+    : dep{} , n( arg_n ) {}
 
   KOKKOS_INLINE_FUNCTION
-  void operator()( const MemberType & , value_type & result ) noexcept
+  void operator()( MemberType & member, value_type & result ) noexcept
     {
+      auto& sched = member.scheduler();
       if ( n < 2 ) {
         result = n ;
       }
@@ -126,13 +125,13 @@ struct TestFib {
 
         dep[1] = Kokkos::task_spawn
           ( Kokkos::TaskSingle( sched, Kokkos::TaskPriority::High )
-          , TestFib( sched, n - 2 ) );
+          , TestFib( n - 2 ) );
 
         dep[0] = Kokkos::task_spawn
           ( Kokkos::TaskSingle( sched )
-          , TestFib( sched, n - 1 ) );
+          , TestFib( n - 1 ) );
 
-        Kokkos::Future< ExecSpace > fib_all = Kokkos::when_all( dep, 2 );
+        auto fib_all = sched.when_all( dep, 2 );
 
         if ( ! dep[0].is_null() && ! dep[1].is_null() && ! fib_all.is_null() ) {
           // High priority to retire this branch.
@@ -202,13 +201,15 @@ int main( int argc , char* argv[] )
     return -1;
   }
 
-  typedef TestFib< ExecSpace >  Functor ;
+  using Scheduler = Kokkos::TaskSchedulerMultiple<ExecSpace>;
+
+  typedef TestFib< Scheduler >  Functor ;
 
   Kokkos::initialize(argc,argv);
 
   {
 
-    Functor::Scheduler sched( Functor::MemorySpace()
+    Scheduler sched( Functor::MemorySpace()
                             , total_alloc_size
                             , min_block_size
                             , max_block_size
@@ -217,21 +218,21 @@ int main( int argc , char* argv[] )
 
     Functor::FutureType f =
       Kokkos::host_spawn( Kokkos::TaskSingle( sched )
-                        , Functor( sched , fib_input )
+                        , Functor( fib_input )
                         );
 
     Kokkos::wait( sched );
 
     test_result = f.get();
 
-    task_count_max   = sched.allocated_task_count_max();
-    task_count_accum = sched.allocated_task_count_accum();
+    //task_count_max   = sched.allocated_task_count_max();
+    //task_count_accum = sched.allocated_task_count_accum();
 
-    if ( number_alloc != task_count_accum ) {
-      std::cout << " number_alloc( " << number_alloc << " )"
-                << " != task_count_accum( " << task_count_accum << " )"
-                << std::endl ;
-    }
+    //if ( number_alloc != task_count_accum ) {
+    //  std::cout << " number_alloc( " << number_alloc << " )"
+    //            << " != task_count_accum( " << task_count_accum << " )"
+    //            << std::endl ;
+    //}
 
     if ( fib_output != test_result ) {
       std::cout << " answer( " << fib_output << " )"
@@ -239,7 +240,7 @@ int main( int argc , char* argv[] )
                 << std::endl ;
     }
 
-    if ( fib_output != test_result || number_alloc != task_count_accum ) {
+    if ( fib_output != test_result) { // || number_alloc != task_count_accum ) {
       printf("  TEST FAILED\n");
       return -1;
     }
@@ -252,7 +253,7 @@ int main( int argc , char* argv[] )
 
       Functor::FutureType ftmp =
         Kokkos::host_spawn( Kokkos::TaskSingle( sched )
-                          , Functor( sched , fib_input )
+                          , Functor( fib_input )
                           );
 
       Kokkos::wait( sched );
diff --git a/lib/kokkos/core/src/CMakeLists.txt b/lib/kokkos/core/src/CMakeLists.txt
index ab7f3f55c7..a941c5da0c 100644
--- a/lib/kokkos/core/src/CMakeLists.txt
+++ b/lib/kokkos/core/src/CMakeLists.txt
@@ -61,6 +61,16 @@ IF(KOKKOS_LEGACY_TRIBITS)
 
   #-----------------------------------------------------------------------------
 
+  FILE(GLOB HEADERS_HPX HPX/*.hpp)
+  FILE(GLOB SOURCES_HPX HPX/*.cpp)
+
+  LIST(APPEND HEADERS_PRIVATE ${HEADERS_HPX} )
+  LIST(APPEND SOURCES         ${SOURCES_HPX} )
+
+  INSTALL(FILES ${HEADERS_HPX} DESTINATION ${TRILINOS_INCDIR}/HPX/)
+
+  #-----------------------------------------------------------------------------
+
   FILE(GLOB HEADERS_CUDA Cuda/*.hpp)
   FILE(GLOB SOURCES_CUDA Cuda/*.cpp)
 
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
deleted file mode 100644
index c31b7f5b5d..0000000000
--- a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
+++ /dev/null
@@ -1,419 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_CUDAEXEC_HPP
-#define KOKKOS_CUDAEXEC_HPP
-
-#include <Kokkos_Macros.hpp>
-#ifdef KOKKOS_ENABLE_CUDA
-
-#include <string>
-#include <cstdint>
-#include <Kokkos_Parallel.hpp>
-#include <impl/Kokkos_Error.hpp>
-#include <Cuda/Kokkos_Cuda_abort.hpp>
-#include <Cuda/Kokkos_Cuda_Error.hpp>
-#include <Cuda/Kokkos_Cuda_Locks.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-struct CudaTraits {
-  enum { WarpSize       = 32      /* 0x0020 */ };
-  enum { WarpIndexMask  = 0x001f  /* Mask for warpindex */ };
-  enum { WarpIndexShift = 5       /* WarpSize == 1 << WarpShift */ };
-
-  enum { SharedMemoryBanks    = 32      /* Compute device 2.0 */ };
-  enum { SharedMemoryCapacity = 0x0C000 /* 48k shared / 16k L1 Cache */ };
-  enum { SharedMemoryUsage    = 0x04000 /* 16k shared / 48k L1 Cache */ };
-
-  enum { UpperBoundGridCount    = 65535 /* Hard upper bound */ };
-  enum { ConstantMemoryCapacity = 0x010000 /* 64k bytes */ };
-  enum { ConstantMemoryUsage    = 0x008000 /* 32k bytes */ };
-  enum { ConstantMemoryCache    = 0x002000 /*  8k bytes */ };
-
-  typedef unsigned long
-    ConstantGlobalBufferType[ ConstantMemoryUsage / sizeof(unsigned long) ];
-
-  enum { ConstantMemoryUseThreshold = 0x000200 /* 512 bytes */ };
-
-  KOKKOS_INLINE_FUNCTION static
-  CudaSpace::size_type warp_count( CudaSpace::size_type i )
-    { return ( i + WarpIndexMask ) >> WarpIndexShift ; }
-
-  KOKKOS_INLINE_FUNCTION static
-  CudaSpace::size_type warp_align( CudaSpace::size_type i )
-    {
-      enum { Mask = ~CudaSpace::size_type( WarpIndexMask ) };
-      return ( i + WarpIndexMask ) & Mask ;
-    }
-};
-
-//----------------------------------------------------------------------------
-
-CudaSpace::size_type cuda_internal_multiprocessor_count();
-CudaSpace::size_type cuda_internal_maximum_warp_count();
-CudaSpace::size_type cuda_internal_maximum_grid_count();
-CudaSpace::size_type cuda_internal_maximum_shared_words();
-
-CudaSpace::size_type cuda_internal_maximum_concurrent_block_count();
-
-CudaSpace::size_type * cuda_internal_scratch_flags( const CudaSpace::size_type size );
-CudaSpace::size_type * cuda_internal_scratch_space( const CudaSpace::size_type size );
-CudaSpace::size_type * cuda_internal_scratch_unified( const CudaSpace::size_type size );
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#if defined( __CUDACC__ )
-
-/** \brief  Access to constant memory on the device */
-#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
-
-__device__ __constant__
-extern unsigned long kokkos_impl_cuda_constant_memory_buffer[] ;
-
-#else
-
-__device__ __constant__
-unsigned long kokkos_impl_cuda_constant_memory_buffer[ Kokkos::Impl::CudaTraits::ConstantMemoryUsage / sizeof(unsigned long) ] ;
-
-#endif
-
-namespace Kokkos {
-namespace Impl {
-  void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink = false);
-}
-}
-
-template< typename T >
-inline
-__device__
-T * kokkos_impl_cuda_shared_memory()
-{ extern __shared__ Kokkos::CudaSpace::size_type sh[]; return (T*) sh ; }
-
-namespace Kokkos {
-namespace Impl {
-
-//----------------------------------------------------------------------------
-// See section B.17 of Cuda C Programming Guide Version 3.2
-// for discussion of
-//   __launch_bounds__(maxThreadsPerBlock,minBlocksPerMultiprocessor)
-// function qualifier which could be used to improve performance.
-//----------------------------------------------------------------------------
-// Maximize L1 cache and minimize shared memory:
-//   cudaFuncSetCacheConfig(MyKernel, cudaFuncCachePreferL1 );
-// For 2.0 capability: 48 KB L1 and 16 KB shared
-//----------------------------------------------------------------------------
-
-template< class DriverType>
-__global__
-static void cuda_parallel_launch_constant_memory()
-{
-  const DriverType & driver =
-    *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer );
-
-  driver();
-}
-
-template< class DriverType, unsigned int maxTperB, unsigned int minBperSM >
-__global__
-__launch_bounds__(maxTperB, minBperSM)
-static void cuda_parallel_launch_constant_memory()
-{
-  const DriverType & driver =
-    *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer );
-
-  driver();
-}
-
-template< class DriverType>
-__global__
-static void cuda_parallel_launch_local_memory( const DriverType driver )
-{
-  driver();
-}
-
-template< class DriverType, unsigned int maxTperB, unsigned int minBperSM >
-__global__
-__launch_bounds__(maxTperB, minBperSM)
-static void cuda_parallel_launch_local_memory( const DriverType driver )
-{
-  driver();
-}
-
-template < class DriverType
-         , class LaunchBounds = Kokkos::LaunchBounds<>
-         , bool Large = ( CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType) ) >
-struct CudaParallelLaunch ;
-
-template < class DriverType
-         , unsigned int MaxThreadsPerBlock
-         , unsigned int MinBlocksPerSM >
-struct CudaParallelLaunch< DriverType
-                         , Kokkos::LaunchBounds< MaxThreadsPerBlock 
-                                               , MinBlocksPerSM >
-                         , true >
-{
-  inline
-  CudaParallelLaunch( const DriverType & driver
-                    , const dim3       & grid
-                    , const dim3       & block
-                    , const int          shmem
-                    , const cudaStream_t stream = 0 )
-  {
-    if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) {
-
-      if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) <
-           sizeof( DriverType ) ) {
-        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") );
-      }
-
-      // Fence before changing settings and copying closure
-      Kokkos::Cuda::fence();
-
-      if ( CudaTraits::SharedMemoryCapacity < shmem ) {
-        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
-      }
-      #ifndef KOKKOS_ARCH_KEPLER
-      // On Kepler the L1 has no benefit since it doesn't cache reads
-      else {
-        CUDA_SAFE_CALL(
-          cudaFuncSetCacheConfig
-            ( cuda_parallel_launch_constant_memory
-                < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >
-            , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 )
-            ) );
-      }
-      #endif
-
-      // Copy functor to constant memory on the device
-      cudaMemcpyToSymbol(
-        kokkos_impl_cuda_constant_memory_buffer, &driver, sizeof(DriverType) );
-
-      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
-
-      // Invoke the driver function on the device
-      cuda_parallel_launch_constant_memory
-        < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >
-          <<< grid , block , shmem , stream >>>();
-
-#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
-      CUDA_SAFE_CALL( cudaGetLastError() );
-      Kokkos::Cuda::fence();
-#endif
-    }
-  }
-};
-
-template < class DriverType >
-struct CudaParallelLaunch< DriverType
-                         , Kokkos::LaunchBounds<>
-                         , true >
-{
-  inline
-  CudaParallelLaunch( const DriverType & driver
-                    , const dim3       & grid
-                    , const dim3       & block
-                    , const int          shmem
-                    , const cudaStream_t stream = 0 )
-  {
-    if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) {
-
-      if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) <
-           sizeof( DriverType ) ) {
-        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") );
-      }
-
-      // Fence before changing settings and copying closure
-      Kokkos::Cuda::fence();
-
-      if ( CudaTraits::SharedMemoryCapacity < shmem ) {
-        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
-      }
-      #ifndef KOKKOS_ARCH_KEPLER
-      // On Kepler the L1 has no benefit since it doesn't cache reads
-      else {
-        CUDA_SAFE_CALL(
-          cudaFuncSetCacheConfig
-            ( cuda_parallel_launch_constant_memory< DriverType >
-            , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 )
-            ) );
-      }
-      #endif
-
-      // Copy functor to constant memory on the device
-      cudaMemcpyToSymbol(
-        kokkos_impl_cuda_constant_memory_buffer, &driver, sizeof(DriverType) );
-
-      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
-
-      // Invoke the driver function on the device
-      cuda_parallel_launch_constant_memory< DriverType >
-          <<< grid , block , shmem , stream >>>();
-
-#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
-      CUDA_SAFE_CALL( cudaGetLastError() );
-      Kokkos::Cuda::fence();
-#endif
-    }
-  }
-};
-
-template < class DriverType
-         , unsigned int MaxThreadsPerBlock
-         , unsigned int MinBlocksPerSM >
-struct CudaParallelLaunch< DriverType
-                         , Kokkos::LaunchBounds< MaxThreadsPerBlock 
-                                               , MinBlocksPerSM >
-                         , false >
-{
-  inline
-  CudaParallelLaunch( const DriverType & driver
-                    , const dim3       & grid
-                    , const dim3       & block
-                    , const int          shmem
-                    , const cudaStream_t stream = 0 )
-  {
-    if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) {
-
-      if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) <
-           sizeof( DriverType ) ) {
-        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") );
-      }
-
-      if ( CudaTraits::SharedMemoryCapacity < shmem ) {
-        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
-      }
-      #ifndef KOKKOS_ARCH_KEPLER
-      // On Kepler the L1 has no benefit since it doesn't cache reads
-      else {
-        CUDA_SAFE_CALL(
-          cudaFuncSetCacheConfig
-            ( cuda_parallel_launch_local_memory
-                < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >
-            , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 )
-            ) );
-      }
-      #endif
-
-      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
-
-      // Invoke the driver function on the device
-      cuda_parallel_launch_local_memory
-        < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >
-          <<< grid , block , shmem , stream >>>( driver );
-
-#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
-      CUDA_SAFE_CALL( cudaGetLastError() );
-      Kokkos::Cuda::fence();
-#endif
-    }
-  }
-};
-
-template < class DriverType >
-struct CudaParallelLaunch< DriverType
-                         , Kokkos::LaunchBounds<>
-                         , false >
-{
-  inline
-  CudaParallelLaunch( const DriverType & driver
-                    , const dim3       & grid
-                    , const dim3       & block
-                    , const int          shmem
-                    , const cudaStream_t stream = 0 )
-  {
-    if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) {
-
-      if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) <
-           sizeof( DriverType ) ) {
-        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") );
-      }
-
-      if ( CudaTraits::SharedMemoryCapacity < shmem ) {
-        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
-      }
-      #ifndef KOKKOS_ARCH_KEPLER
-      // On Kepler the L1 has no benefit since it doesn't cache reads
-      else {
-        CUDA_SAFE_CALL(
-          cudaFuncSetCacheConfig
-            ( cuda_parallel_launch_local_memory< DriverType >
-            , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 )
-            ) );
-      }
-      #endif
-
-      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
-
-      // Invoke the driver function on the device
-      cuda_parallel_launch_local_memory< DriverType >
-          <<< grid , block , shmem , stream >>>( driver );
-
-#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
-      CUDA_SAFE_CALL( cudaGetLastError() );
-      Kokkos::Cuda::fence();
-#endif
-    }
-  }
-};
-
-//----------------------------------------------------------------------------
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* defined( __CUDACC__ ) */
-#endif /* defined( KOKKOS_ENABLE_CUDA ) */
-#endif /* #ifndef KOKKOS_CUDAEXEC_HPP */
-
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
index e13744e327..4c9ed47085 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
@@ -55,7 +55,7 @@
 #include <Kokkos_Cuda.hpp>
 #include <Kokkos_CudaSpace.hpp>
 
-#include <Cuda/Kokkos_Cuda_Internal.hpp>
+//#include <Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp>
 #include <impl/Kokkos_Error.hpp>
 
 #if defined(KOKKOS_ENABLE_PROFILING)
@@ -183,7 +183,7 @@ void * CudaUVMSpace::allocate( const size_t arg_alloc_size ) const
 
   enum { max_uvm_allocations = 65536 };
 
-  Cuda::fence();
+  Cuda::impl_static_fence();
   if ( arg_alloc_size > 0 )
   {
     Kokkos::Impl::num_uvm_allocations++;
@@ -194,7 +194,7 @@ void * CudaUVMSpace::allocate( const size_t arg_alloc_size ) const
 
     CUDA_SAFE_CALL( cudaMallocManaged( &ptr, arg_alloc_size , cudaMemAttachGlobal ) );
   }
-  Cuda::fence();
+  Cuda::impl_static_fence();
 
   return ptr ;
 }
@@ -217,14 +217,14 @@ void CudaSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_all
 
 void CudaUVMSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_alloc_size */ ) const
 {
-  Cuda::fence();
+  Cuda::impl_static_fence();
   try {
     if ( arg_alloc_ptr != nullptr ) {
       Kokkos::Impl::num_uvm_allocations--;
       CUDA_SAFE_CALL( cudaFree( arg_alloc_ptr ) );
     }
   } catch(...) {}
-  Cuda::fence();
+  Cuda::impl_static_fence();
 }
 
 void CudaHostPinnedSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_alloc_size */ ) const
@@ -390,7 +390,7 @@ SharedAllocationRecord< Kokkos::CudaUVMSpace , void >::
 {
   #if defined(KOKKOS_ENABLE_PROFILING)
   if(Kokkos::Profiling::profileLibraryLoaded()) {
-    Cuda::fence(); //Make sure I can access the label ...
+    Cuda::impl_static_fence(); //Make sure I can access the label ...
     Kokkos::Profiling::deallocateData(
       Kokkos::Profiling::SpaceHandle(Kokkos::CudaUVMSpace::name()),RecordBase::m_alloc_ptr->m_label,
       data(),size());
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics.hpp
new file mode 100644
index 0000000000..9d4bcbc8cf
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics.hpp
@@ -0,0 +1,657 @@
+/*
+@HEADER
+================================================================================
+
+ORIGINAL LICENSE
+----------------
+
+Copyright (c) 2018, NVIDIA Corporation
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in
+all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
+THE SOFTWARE.
+
+================================================================================
+
+LICENSE ASSOCIATED WITH SUBSEQUENT MODIFICATIONS
+------------------------------------------------
+
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2019) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+@HEADER
+*/
+
+#include <Kokkos_Macros.hpp>
+#if defined(__CUDA_ARCH__) && defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS)
+
+#include <cassert>
+
+#ifndef _SIMT_DETAILS_CONFIG
+#define _SIMT_DETAILS_CONFIG
+
+namespace Kokkos {
+namespace Impl {
+
+
+#ifndef __simt_scope
+// Modification: Kokkos GPU atomics should default to `gpu` scope
+#define __simt_scope "gpu"
+#endif
+
+#define __simt_fence_signal_() asm volatile("":::"memory")
+#define __simt_fence_sc_() asm volatile("fence.sc." __simt_scope ";":::"memory")
+#define __simt_fence_() asm volatile("fence." __simt_scope ";":::"memory")
+
+#define __simt_load_acquire_8_as_32(ptr,ret) asm volatile("ld.acquire." __simt_scope ".b8 %0, [%1];" : "=r"(ret) : "l"(ptr) : "memory")
+#define __simt_load_relaxed_8_as_32(ptr,ret) asm volatile("ld.relaxed." __simt_scope ".b8 %0, [%1];" : "=r"(ret) : "l"(ptr) : "memory")
+#define __simt_store_release_8_as_32(ptr,desired) asm volatile("st.release." __simt_scope ".b8 [%0], %1;" :: "l"(ptr), "r"(desired) : "memory")
+#define __simt_store_relaxed_8_as_32(ptr,desired) asm volatile("st.relaxed." __simt_scope ".b8 [%0], %1;" :: "l"(ptr), "r"(desired) : "memory")
+
+#define __simt_load_acquire_16(ptr,ret) asm volatile("ld.acquire." __simt_scope ".b16 %0, [%1];" : "=h"(ret) : "l"(ptr) : "memory")
+#define __simt_load_relaxed_16(ptr,ret) asm volatile("ld.relaxed." __simt_scope ".b16 %0, [%1];" : "=h"(ret) : "l"(ptr) : "memory")
+#define __simt_store_release_16(ptr,desired) asm volatile("st.release." __simt_scope ".b16 [%0], %1;" :: "l"(ptr), "h"(desired) : "memory")
+#define __simt_store_relaxed_16(ptr,desired) asm volatile("st.relaxed." __simt_scope ".b16 [%0], %1;" :: "l"(ptr), "h"(desired) : "memory")
+
+#define __simt_load_acquire_32(ptr,ret) asm volatile("ld.acquire." __simt_scope ".b32 %0, [%1];" : "=r"(ret) : "l"(ptr) : "memory")
+#define __simt_load_relaxed_32(ptr,ret) asm volatile("ld.relaxed." __simt_scope ".b32 %0, [%1];" : "=r"(ret) : "l"(ptr) : "memory")
+#define __simt_store_release_32(ptr,desired) asm volatile("st.release." __simt_scope ".b32 [%0], %1;" :: "l"(ptr), "r"(desired) : "memory")
+#define __simt_store_relaxed_32(ptr,desired) asm volatile("st.relaxed." __simt_scope ".b32 [%0], %1;" :: "l"(ptr), "r"(desired) : "memory")
+#define __simt_exch_release_32(ptr,old,desired) asm volatile("atom.exch.release." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(desired) : "memory")
+#define __simt_exch_acquire_32(ptr,old,desired) asm volatile("atom.exch.acquire." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(desired) : "memory")
+#define __simt_exch_acq_rel_32(ptr,old,desired) asm volatile("atom.exch.acq_rel." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(desired) : "memory")
+#define __simt_exch_relaxed_32(ptr,old,desired) asm volatile("atom.exch.relaxed." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(desired) : "memory")
+#define __simt_cas_release_32(ptr,old,expected,desired) asm volatile("atom.cas.release." __simt_scope ".b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory")
+#define __simt_cas_acquire_32(ptr,old,expected,desired) asm volatile("atom.cas.acquire." __simt_scope ".b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory")
+#define __simt_cas_acq_rel_32(ptr,old,expected,desired) asm volatile("atom.cas.acq_rel." __simt_scope ".b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory")
+#define __simt_cas_relaxed_32(ptr,old,expected,desired) asm volatile("atom.cas.relaxed." __simt_scope ".b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory")
+#define __simt_add_release_32(ptr,old,addend) asm volatile("atom.add.release." __simt_scope ".u32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(addend) : "memory")
+#define __simt_add_acquire_32(ptr,old,addend) asm volatile("atom.add.acquire." __simt_scope ".u32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(addend) : "memory")
+#define __simt_add_acq_rel_32(ptr,old,addend) asm volatile("atom.add.acq_rel." __simt_scope ".u32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(addend) : "memory")
+#define __simt_add_relaxed_32(ptr,old,addend) asm volatile("atom.add.relaxed." __simt_scope ".u32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(addend) : "memory")
+#define __simt_and_release_32(ptr,old,andend) asm volatile("atom.and.release." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(andend) : "memory")
+#define __simt_and_acquire_32(ptr,old,andend) asm volatile("atom.and.acquire." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(andend) : "memory")
+#define __simt_and_acq_rel_32(ptr,old,andend) asm volatile("atom.and.acq_rel." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(andend) : "memory")
+#define __simt_and_relaxed_32(ptr,old,andend) asm volatile("atom.and.relaxed." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(andend) : "memory")
+#define __simt_or_release_32(ptr,old,orend) asm volatile("atom.or.release." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(orend) : "memory")
+#define __simt_or_acquire_32(ptr,old,orend) asm volatile("atom.or.acquire." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(orend) : "memory")
+#define __simt_or_acq_rel_32(ptr,old,orend) asm volatile("atom.or.acq_rel." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(orend) : "memory")
+#define __simt_or_relaxed_32(ptr,old,orend) asm volatile("atom.or.relaxed." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(orend) : "memory")
+#define __simt_xor_release_32(ptr,old,xorend) asm volatile("atom.xor.release." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(xorend) : "memory")
+#define __simt_xor_acquire_32(ptr,old,xorend) asm volatile("atom.xor.acquire." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(xorend) : "memory")
+#define __simt_xor_acq_rel_32(ptr,old,xorend) asm volatile("atom.xor.acq_rel." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(xorend) : "memory")
+#define __simt_xor_relaxed_32(ptr,old,xorend) asm volatile("atom.xor.relaxed." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(xorend) : "memory")
+
+#define __simt_load_acquire_64(ptr,ret) asm volatile("ld.acquire." __simt_scope ".b64 %0, [%1];" : "=l"(ret) : "l"(ptr) : "memory")
+#define __simt_load_relaxed_64(ptr,ret) asm volatile("ld.relaxed." __simt_scope ".b64 %0, [%1];" : "=l"(ret) : "l"(ptr) : "memory")
+#define __simt_store_release_64(ptr,desired) asm volatile("st.release." __simt_scope ".b64 [%0], %1;" :: "l"(ptr), "l"(desired) : "memory")
+#define __simt_store_relaxed_64(ptr,desired) asm volatile("st.relaxed." __simt_scope ".b64 [%0], %1;" :: "l"(ptr), "l"(desired) : "memory")
+#define __simt_exch_release_64(ptr,old,desired) asm volatile("atom.exch.release." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(desired) : "memory")
+#define __simt_exch_acquire_64(ptr,old,desired) asm volatile("atom.exch.acquire." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(desired) : "memory")
+#define __simt_exch_acq_rel_64(ptr,old,desired) asm volatile("atom.exch.acq_rel." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(desired) : "memory")
+#define __simt_exch_relaxed_64(ptr,old,desired) asm volatile("atom.exch.relaxed." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(desired) : "memory")
+#define __simt_cas_release_64(ptr,old,expected,desired) asm volatile("atom.cas.release." __simt_scope ".b64 %0, [%1], %2, %3;" : "=l"(old) : "l"(ptr), "l"(expected), "l"(desired) : "memory")
+#define __simt_cas_acquire_64(ptr,old,expected,desired) asm volatile("atom.cas.acquire." __simt_scope ".b64 %0, [%1], %2, %3;" : "=l"(old) : "l"(ptr), "l"(expected), "l"(desired) : "memory")
+#define __simt_cas_acq_rel_64(ptr,old,expected,desired) asm volatile("atom.cas.acq_rel." __simt_scope ".b64 %0, [%1], %2, %3;" : "=l"(old) : "l"(ptr), "l"(expected), "l"(desired) : "memory")
+#define __simt_cas_relaxed_64(ptr,old,expected,desired) asm volatile("atom.cas.relaxed." __simt_scope ".b64 %0, [%1], %2, %3;" : "=l"(old) : "l"(ptr), "l"(expected), "l"(desired) : "memory")
+#define __simt_add_release_64(ptr,old,addend) asm volatile("atom.add.release." __simt_scope ".u64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(addend) : "memory")
+#define __simt_add_acquire_64(ptr,old,addend) asm volatile("atom.add.acquire." __simt_scope ".u64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(addend) : "memory")
+#define __simt_add_acq_rel_64(ptr,old,addend) asm volatile("atom.add.acq_rel." __simt_scope ".u64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(addend) : "memory")
+#define __simt_add_relaxed_64(ptr,old,addend) asm volatile("atom.add.relaxed." __simt_scope ".u64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(addend) : "memory")
+#define __simt_and_release_64(ptr,old,andend) asm volatile("atom.and.release." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(andend) : "memory")
+#define __simt_and_acquire_64(ptr,old,andend) asm volatile("atom.and.acquire." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(andend) : "memory")
+#define __simt_and_acq_rel_64(ptr,old,andend) asm volatile("atom.and.acq_rel." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(andend) : "memory")
+#define __simt_and_relaxed_64(ptr,old,andend) asm volatile("atom.and.relaxed." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(andend) : "memory")
+#define __simt_or_release_64(ptr,old,orend) asm volatile("atom.or.release." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(orend) : "memory")
+#define __simt_or_acquire_64(ptr,old,orend) asm volatile("atom.or.acquire." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(orend) : "memory")
+#define __simt_or_acq_rel_64(ptr,old,orend) asm volatile("atom.or.acq_rel." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(orend) : "memory")
+#define __simt_or_relaxed_64(ptr,old,orend) asm volatile("atom.or.relaxed." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(orend) : "memory")
+#define __simt_xor_release_64(ptr,old,xorend) asm volatile("atom.xor.release." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(xorend) : "memory")
+#define __simt_xor_acquire_64(ptr,old,xorend) asm volatile("atom.xor.acquire." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(xorend) : "memory")
+#define __simt_xor_acq_rel_64(ptr,old,xorend) asm volatile("atom.xor.acq_rel." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(xorend) : "memory")
+#define __simt_xor_relaxed_64(ptr,old,xorend) asm volatile("atom.xor.relaxed." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(xorend) : "memory")
+
+#define __simt_nanosleep(timeout) asm volatile("nanosleep.u32 %0;" :: "r"(unsigned(timeout)) : )
+
+/*
+    definitions
+*/
+
+#ifndef __GCC_ATOMIC_BOOL_LOCK_FREE
+#define __GCC_ATOMIC_BOOL_LOCK_FREE 2
+#define __GCC_ATOMIC_CHAR_LOCK_FREE 2
+#define __GCC_ATOMIC_CHAR16_T_LOCK_FREE 2
+#define __GCC_ATOMIC_CHAR32_T_LOCK_FREE 2
+#define __GCC_ATOMIC_WCHAR_T_LOCK_FREE 2
+#define __GCC_ATOMIC_SHORT_LOCK_FREE 2
+#define __GCC_ATOMIC_INT_LOCK_FREE 2
+#define __GCC_ATOMIC_LONG_LOCK_FREE 2
+#define __GCC_ATOMIC_LLONG_LOCK_FREE 2
+#define __GCC_ATOMIC_POINTER_LOCK_FREE 2
+#endif
+
+#ifndef __ATOMIC_RELAXED
+#define __ATOMIC_RELAXED 0
+#define __ATOMIC_CONSUME 1
+#define __ATOMIC_ACQUIRE 2
+#define __ATOMIC_RELEASE 3
+#define __ATOMIC_ACQ_REL 4
+#define __ATOMIC_SEQ_CST 5
+#endif
+
+inline __device__ int __stronger_order_simt_(int a, int b) {
+    if (b == __ATOMIC_SEQ_CST) return __ATOMIC_SEQ_CST;
+    if (b == __ATOMIC_RELAXED) return a;
+    switch (a) {
+    case __ATOMIC_SEQ_CST:
+    case __ATOMIC_ACQ_REL: return a;
+    case __ATOMIC_CONSUME:
+    case __ATOMIC_ACQUIRE: if (b != __ATOMIC_ACQUIRE) return __ATOMIC_ACQ_REL; else return __ATOMIC_ACQUIRE;
+    case __ATOMIC_RELEASE: if (b != __ATOMIC_RELEASE) return __ATOMIC_ACQ_REL; else return __ATOMIC_RELEASE;
+    case __ATOMIC_RELAXED: return b;
+    default: assert(0);
+    }
+    return __ATOMIC_SEQ_CST;
+}
+
+/*
+    base
+*/
+
+#define DO__atomic_load_simt_(bytes, bits) \
+template<class type, typename std::enable_if<sizeof(type)==bytes, int>::type = 0> \
+void __device__ __atomic_load_simt_ (const type *ptr, type *ret, int memorder) { \
+    int##bits##_t tmp = 0; \
+    switch (memorder) { \
+    case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \
+    case __ATOMIC_CONSUME: \
+    case __ATOMIC_ACQUIRE: __simt_load_acquire_##bits(ptr, tmp); break; \
+    case __ATOMIC_RELAXED: __simt_load_relaxed_##bits(ptr, tmp); break; \
+    default: assert(0); \
+    } \
+    memcpy(ret, &tmp, bytes); \
+}
+DO__atomic_load_simt_(1,32)
+DO__atomic_load_simt_(2,16)
+DO__atomic_load_simt_(4,32)
+DO__atomic_load_simt_(8,64)
+
+template<class type>
+type __device__ __atomic_load_n_simt_(const type *ptr, int memorder) {
+    type ret;
+    __atomic_load_simt_(ptr, &ret, memorder);
+    return ret;
+}
+
+#define DO__atomic_store_simt_(bytes, bits) \
+template<class type, typename std::enable_if<sizeof(type)==bytes, int>::type = 0> \
+void __device__ __atomic_store_simt_ (type *ptr, type *val, int memorder) { \
+    int##bits##_t tmp = 0; \
+    memcpy(&tmp, val, bytes); \
+    switch (memorder) { \
+    case __ATOMIC_RELEASE: __simt_store_release_##bits(ptr, tmp); break; \
+    case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \
+    case __ATOMIC_RELAXED: __simt_store_relaxed_##bits(ptr, tmp); break; \
+    default: assert(0); \
+    } \
+}
+DO__atomic_store_simt_(1,32)
+DO__atomic_store_simt_(2,16)
+DO__atomic_store_simt_(4,32)
+DO__atomic_store_simt_(8,64)
+
+template<class type>
+void __device__ __atomic_store_n_simt_(type *ptr, type val, int memorder) {
+    __atomic_store_simt_(ptr, &val, memorder);
+}
+
+#define DO__atomic_compare_exchange_simt_(bytes, bits) \
+template<class type, typename std::enable_if<sizeof(type)==bytes, int>::type = 0> \
+bool __device__ __atomic_compare_exchange_simt_ (type *ptr, type *expected, const type *desired, bool, int success_memorder, int failure_memorder) { \
+    int##bits##_t tmp = 0, old = 0, old_tmp; \
+    memcpy(&tmp, desired, bytes); \
+    memcpy(&old, expected, bytes); \
+    old_tmp = old; \
+    switch (__stronger_order_simt_(success_memorder, failure_memorder)) { \
+    case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \
+    case __ATOMIC_CONSUME: \
+    case __ATOMIC_ACQUIRE: __simt_cas_acquire_##bits(ptr, old, old_tmp, tmp); break; \
+    case __ATOMIC_ACQ_REL: __simt_cas_acq_rel_##bits(ptr, old, old_tmp, tmp); break; \
+    case __ATOMIC_RELEASE: __simt_cas_release_##bits(ptr, old, old_tmp, tmp); break; \
+    case __ATOMIC_RELAXED: __simt_cas_relaxed_##bits(ptr, old, old_tmp, tmp); break; \
+    default: assert(0); \
+    } \
+    bool const ret = old == old_tmp; \
+    memcpy(expected, &old, bytes); \
+    return ret; \
+}
+DO__atomic_compare_exchange_simt_(4, 32)
+DO__atomic_compare_exchange_simt_(8, 64)
+
+template<class type, typename std::enable_if<sizeof(type) <= 2, int>::type = 0> \
+bool __device__ __atomic_compare_exchange_simt_(type *ptr, type *expected, const type *desired, bool, int success_memorder, int failure_memorder) {
+
+    using R = typename std::conditional<std::is_volatile<type>::value, volatile uint32_t, uint32_t>::type;
+    auto const aligned = (R*)((intptr_t)ptr & ~(sizeof(uint32_t) - 1));
+    auto const offset = uint32_t((intptr_t)ptr & (sizeof(uint32_t) - 1)) * 8;
+    auto const mask = ((1 << sizeof(type)*8) - 1) << offset;
+
+    uint32_t old = *expected << offset, old_value;
+    while (1) {
+        old_value = (old & mask) >> offset;
+        if (old_value != *expected)
+            break;
+        uint32_t const attempt = (old & ~mask) | (*desired << offset);
+        if (__atomic_compare_exchange_simt_ (aligned, &old, &attempt, true, success_memorder, failure_memorder))
+            return true;
+    }
+    *expected = old_value;
+    return false;
+}
+
+template<class type>
+bool __device__ __atomic_compare_exchange_n_simt_(type *ptr, type *expected, type desired, bool weak, int success_memorder, int failure_memorder) {
+    return __atomic_compare_exchange_simt_(ptr, expected, &desired, weak, success_memorder, failure_memorder);
+}
+
+#define DO__atomic_exchange_simt_(bytes, bits) \
+template<class type, typename std::enable_if<sizeof(type)==bytes, int>::type = 0> \
+void __device__ __atomic_exchange_simt_ (type *ptr, type *val, type *ret, int memorder) { \
+    int##bits##_t tmp = 0; \
+    memcpy(&tmp, val, bytes); \
+    switch (memorder) { \
+    case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \
+    case __ATOMIC_CONSUME: \
+    case __ATOMIC_ACQUIRE: __simt_exch_acquire_##bits(ptr, tmp, tmp); break; \
+    case __ATOMIC_ACQ_REL: __simt_exch_acq_rel_##bits(ptr, tmp, tmp); break; \
+    case __ATOMIC_RELEASE: __simt_exch_release_##bits(ptr, tmp, tmp); break; \
+    case __ATOMIC_RELAXED: __simt_exch_relaxed_##bits(ptr, tmp, tmp); break; \
+    default: assert(0); \
+    } \
+    memcpy(ret, &tmp, bytes); \
+}
+DO__atomic_exchange_simt_(4,32)
+DO__atomic_exchange_simt_(8,64)
+
+template<class type, typename std::enable_if<sizeof(type)<=2, int>::type = 0>
+void __device__ __atomic_exchange_simt_ (type *ptr, type *val, type *ret, int memorder) {
+
+    type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED);
+    while(!__atomic_compare_exchange_simt_(ptr, &expected, val, true, memorder, memorder))
+        ;
+    *ret = expected;
+}
+
+template<class type>
+type __device__ __atomic_exchange_n_simt_(type *ptr, type val, int memorder) {
+    type ret;
+    __atomic_exchange_simt_(ptr, &val, &ret, memorder);
+    return ret;
+}
+
+#define DO__atomic_fetch_add_simt_(bytes, bits) \
+template<class type, class delta, typename std::enable_if<sizeof(type)==bytes, int>::type = 0> \
+type __device__ __atomic_fetch_add_simt_ (type *ptr, delta val, int memorder) { \
+    type ret; \
+    switch (memorder) { \
+    case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \
+    case __ATOMIC_CONSUME: \
+    case __ATOMIC_ACQUIRE: __simt_add_acquire_##bits(ptr, ret, val); break; \
+    case __ATOMIC_ACQ_REL: __simt_add_acq_rel_##bits(ptr, ret, val); break; \
+    case __ATOMIC_RELEASE: __simt_add_release_##bits(ptr, ret, val); break; \
+    case __ATOMIC_RELAXED: __simt_add_relaxed_##bits(ptr, ret, val); break; \
+    default: assert(0); \
+    } \
+    return ret; \
+}
+DO__atomic_fetch_add_simt_(4, 32)
+DO__atomic_fetch_add_simt_(8, 64)
+
+template<class type, class delta, typename std::enable_if<sizeof(type)<=2, int>::type = 0>
+type __device__ __atomic_fetch_add_simt_ (type *ptr, delta val, int memorder) {
+
+    type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED);
+    type const desired = expected + val;
+    while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder))
+        ;
+    return expected;
+}
+
+#define DO__atomic_fetch_sub_simt_(bytes, bits) \
+template<class type, class delta, typename std::enable_if<sizeof(type)==bytes, int>::type = 0> \
+type __device__ __atomic_fetch_sub_simt_ (type *ptr, delta val, int memorder) { \
+    type ret; \
+    switch (memorder) { \
+    case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \
+    case __ATOMIC_CONSUME: \
+    case __ATOMIC_ACQUIRE: __simt_add_acquire_##bits(ptr, ret, -val); break; \
+    case __ATOMIC_ACQ_REL: __simt_add_acq_rel_##bits(ptr, ret, -val); break; \
+    case __ATOMIC_RELEASE: __simt_add_release_##bits(ptr, ret, -val); break; \
+    case __ATOMIC_RELAXED: __simt_add_relaxed_##bits(ptr, ret, -val); break; \
+    default: assert(0); \
+    } \
+    return ret; \
+}
+DO__atomic_fetch_sub_simt_(4,32)
+DO__atomic_fetch_sub_simt_(8,64)
+
+template<class type, class delta, typename std::enable_if<sizeof(type)<=2, int>::type = 0>
+type __device__ __atomic_fetch_sub_simt_ (type *ptr, delta val, int memorder) {
+
+    type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED);
+    type const desired = expected - val;
+    while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder))
+        ;
+    return expected;
+}
+
+#define DO__atomic_fetch_and_simt_(bytes, bits) \
+template<class type, typename std::enable_if<sizeof(type)==bytes, int>::type = 0> \
+type __device__ __atomic_fetch_and_simt_ (type *ptr, type val, int memorder) { \
+    type ret; \
+    switch (memorder) { \
+    case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \
+    case __ATOMIC_CONSUME: \
+    case __ATOMIC_ACQUIRE: __simt_and_acquire_##bits(ptr, ret, val); break; \
+    case __ATOMIC_ACQ_REL: __simt_and_acq_rel_##bits(ptr, ret, val); break; \
+    case __ATOMIC_RELEASE: __simt_and_release_##bits(ptr, ret, val); break; \
+    case __ATOMIC_RELAXED: __simt_and_relaxed_##bits(ptr, ret, val); break; \
+    default: assert(0); \
+    } \
+    return ret; \
+}
+DO__atomic_fetch_and_simt_(4,32)
+DO__atomic_fetch_and_simt_(8,64)
+
+template<class type, class delta, typename std::enable_if<sizeof(type)<=2, int>::type = 0>
+type __device__ __atomic_fetch_and_simt_ (type *ptr, delta val, int memorder) {
+
+    type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED);
+    type const desired = expected & val;
+    while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder))
+        ;
+    return expected;
+}
+
+#define DO__atomic_fetch_xor_simt_(bytes, bits) \
+template<class type, typename std::enable_if<sizeof(type)==bytes, int>::type = 0> \
+type __device__ __atomic_fetch_xor_simt_ (type *ptr, type val, int memorder) { \
+    type ret; \
+    switch (memorder) { \
+    case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \
+    case __ATOMIC_CONSUME: \
+    case __ATOMIC_ACQUIRE: __simt_xor_acquire_##bits(ptr, ret, val); break; \
+    case __ATOMIC_ACQ_REL: __simt_xor_acq_rel_##bits(ptr, ret, val); break; \
+    case __ATOMIC_RELEASE: __simt_xor_release_##bits(ptr, ret, val); break; \
+    case __ATOMIC_RELAXED: __simt_xor_relaxed_##bits(ptr, ret, val); break; \
+    default: assert(0); \
+    } \
+    return ret; \
+}
+DO__atomic_fetch_xor_simt_(4,32)
+DO__atomic_fetch_xor_simt_(8,64)
+
+template<class type, class delta, typename std::enable_if<sizeof(type)<=2, int>::type = 0>
+type __device__ __atomic_fetch_xor_simt_ (type *ptr, delta val, int memorder) {
+
+    type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED);
+    type const desired = expected ^ val;
+    while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder))
+        ;
+    return expected;
+}
+
+#define DO__atomic_fetch_or_simt_(bytes, bits) \
+template<class type, typename std::enable_if<sizeof(type)==bytes, int>::type = 0> \
+type __device__ __atomic_fetch_or_simt_ (type *ptr, type val, int memorder) { \
+    type ret; \
+    switch (memorder) { \
+    case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \
+    case __ATOMIC_CONSUME: \
+    case __ATOMIC_ACQUIRE: __simt_or_acquire_##bits(ptr, ret, val); break; \
+    case __ATOMIC_ACQ_REL: __simt_or_acq_rel_##bits(ptr, ret, val); break; \
+    case __ATOMIC_RELEASE: __simt_or_release_##bits(ptr, ret, val); break; \
+    case __ATOMIC_RELAXED: __simt_or_relaxed_##bits(ptr, ret, val); break; \
+    default: assert(0); \
+    } \
+    return ret; \
+}
+DO__atomic_fetch_or_simt_(4,32)
+DO__atomic_fetch_or_simt_(8,64)
+
+template<class type, class delta, typename std::enable_if<sizeof(type)<=2, int>::type = 0>
+type __device__ __atomic_fetch_or_simt_ (type *ptr, delta val, int memorder) {
+
+    type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED);
+    type const desired = expected | val;
+    while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder))
+        ;
+    return expected;
+}
+
+template<class type>
+inline bool __device__ __atomic_test_and_set_simt_(type *ptr, int memorder) {
+    return __atomic_exchange_n_simt_((char*)ptr, (char)1, memorder) == 1;
+}
+template<class type>
+inline void __device__ __atomic_clear_simt_(type *ptr, int memorder) {
+    return __atomic_store_n_simt_((char*)ptr, (char)0, memorder);
+}
+
+inline constexpr __device__ bool __atomic_always_lock_free_simt_ (size_t size, void *) {
+    return size <= 8;
+}
+inline __device__ bool __atomic_is_lock_free_simt_(size_t size, void * ptr) {
+    return __atomic_always_lock_free_simt_(size, ptr);
+}
+
+/*
+    fences
+*/
+
+inline void __device__ __atomic_thread_fence_simt(int memorder) {
+    switch (memorder) {
+    case __ATOMIC_SEQ_CST: __simt_fence_sc_(); break;
+    case __ATOMIC_CONSUME:
+    case __ATOMIC_ACQUIRE:
+    case __ATOMIC_ACQ_REL:
+    case __ATOMIC_RELEASE: __simt_fence_(); break;
+    case __ATOMIC_RELAXED: break;
+    default: assert(0);
+    }
+}
+inline void __device__ __atomic_signal_fence_simt(int memorder) { 
+    __atomic_thread_fence_simt(memorder);
+}
+
+/*
+    non-volatile
+*/
+
+template<class type> type __device__ __atomic_load_n_simt(const type *ptr, int memorder) {
+    return __atomic_load_n_simt_(const_cast<const type*>(ptr), memorder);
+}
+template<class type> void __device__ __atomic_load_simt(const type *ptr, type *ret, int memorder) {
+    __atomic_load_simt_(const_cast<const type*>(ptr), ret, memorder);
+}
+template<class type> void __device__ __atomic_store_n_simt(type *ptr, type val, int memorder) {
+    __atomic_store_n_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type> void __device__ __atomic_store_simt(type *ptr, type *val, int memorder) {
+    __atomic_store_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type> type __device__ __atomic_exchange_n_simt(type *ptr, type val, int memorder) {
+    return __atomic_exchange_n_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type> void __device__ __atomic_exchange_simt(type *ptr, type *val, type *ret, int memorder) {
+    __atomic_exchange_simt_(const_cast<type*>(ptr), val, ret, memorder);
+}
+template<class type> bool __device__ __atomic_compare_exchange_n_simt(type *ptr, type *expected, type desired, bool weak, int success_memorder, int failure_memorder) {
+    return __atomic_compare_exchange_n_simt_(const_cast<type*>(ptr), expected, desired, weak, success_memorder, failure_memorder);
+}
+template<class type> bool __device__ __atomic_compare_exchange_simt(type *ptr, type *expected, type *desired, bool weak, int success_memorder, int failure_memorder) {
+    return __atomic_compare_exchange_simt_(const_cast<type*>(ptr), expected, desired, weak, success_memorder, failure_memorder);
+}
+template<class type, class delta> type __device__ __atomic_fetch_add_simt(type *ptr, delta val, int memorder) {
+    return __atomic_fetch_add_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type, class delta> type __device__ __atomic_fetch_sub_simt(type *ptr, delta val, int memorder) {
+    return __atomic_fetch_sub_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type> type __device__ __atomic_fetch_and_simt(type *ptr, type val, int memorder) {
+    return __atomic_fetch_and_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type> type __device__ __atomic_fetch_xor_simt(type *ptr, type val, int memorder) {
+    return __atomic_fetch_xor_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type> type __device__ __atomic_fetch_or_simt(type *ptr, type val, int memorder) {
+    return __atomic_fetch_or_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type> bool __device__ __atomic_test_and_set_simt(void *ptr, int memorder) {
+    return __atomic_test_and_set_simt_(const_cast<void*>(ptr), memorder);
+}
+template<class type> void __device__ __atomic_clear_simt(void *ptr, int memorder) {
+    return __atomic_clear_simt_(const_cast<void*>(ptr), memorder);
+}
+inline bool __device__ __atomic_always_lock_free_simt(size_t size, void *ptr) {
+    return __atomic_always_lock_free_simt_(size, const_cast<void*>(ptr));
+}
+inline bool __device__ __atomic_is_lock_free_simt(size_t size, void *ptr) {
+    return __atomic_is_lock_free_simt_(size, const_cast<void*>(ptr));
+}
+
+/*
+    volatile 
+*/
+
+template<class type> type __device__ __atomic_load_n_simt(const volatile type *ptr, int memorder) {
+    return __atomic_load_n_simt_(const_cast<const type*>(ptr), memorder);
+}
+template<class type> void __device__ __atomic_load_simt(const volatile type *ptr, type *ret, int memorder) {
+    __atomic_load_simt_(const_cast<const type*>(ptr), ret, memorder);
+}
+template<class type> void __device__ __atomic_store_n_simt(volatile type *ptr, type val, int memorder) {
+    __atomic_store_n_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type> void __device__ __atomic_store_simt(volatile type *ptr, type *val, int memorder) {
+    __atomic_store_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type> type __device__ __atomic_exchange_n_simt(volatile type *ptr, type val, int memorder) {
+    return __atomic_exchange_n_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type> void __device__ __atomic_exchange_simt(volatile type *ptr, type *val, type *ret, int memorder) {
+    __atomic_exchange_simt_(const_cast<type*>(ptr), val, ret, memorder);
+}
+template<class type> bool __device__ __atomic_compare_exchange_n_simt(volatile type *ptr, type *expected, type desired, bool weak, int success_memorder, int failure_memorder) {
+    return __atomic_compare_exchange_n_simt_(const_cast<type*>(ptr), expected, desired, weak, success_memorder, failure_memorder);
+}
+template<class type> bool __device__ __atomic_compare_exchange_simt(volatile type *ptr, type *expected, type *desired, bool weak, int success_memorder, int failure_memorder) {
+    return __atomic_compare_exchange_simt_(const_cast<type*>(ptr), expected, desired, weak, success_memorder, failure_memorder);
+}
+template<class type, class delta> type __device__ __atomic_fetch_add_simt(volatile type *ptr, delta val, int memorder) {
+    return __atomic_fetch_add_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type, class delta> type __device__ __atomic_fetch_sub_simt(volatile type *ptr, delta val, int memorder) {
+    return __atomic_fetch_sub_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type> type __device__ __atomic_fetch_and_simt(volatile type *ptr, type val, int memorder) {
+    return __atomic_fetch_and_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type> type __device__ __atomic_fetch_xor_simt(volatile type *ptr, type val, int memorder) {
+    return __atomic_fetch_xor_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type> type __device__ __atomic_fetch_or_simt(volatile type *ptr, type val, int memorder) {
+    return __atomic_fetch_or_simt_(const_cast<type*>(ptr), val, memorder);
+}
+template<class type> bool __device__ __atomic_test_and_set_simt(volatile void *ptr, int memorder) {
+    return __atomic_test_and_set_simt_(const_cast<void*>(ptr), memorder);
+}
+template<class type> void __device__ __atomic_clear_simt(volatile void *ptr, int memorder) {
+    return __atomic_clear_simt_(const_cast<void*>(ptr), memorder);
+}
+
+
+
+} // end namespace Impl
+} // end namespace Kokkos
+
+#endif //_SIMT_DETAILS_CONFIG
+
+#ifndef KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED
+/*
+    builtins
+*/
+
+#define __atomic_load_n __atomic_load_n_simt
+#define __atomic_load __atomic_load_simt
+#define __atomic_store_n __atomic_store_n_simt
+#define __atomic_store __atomic_store_simt
+#define __atomic_exchange_n __atomic_exchange_n_simt
+#define __atomic_exchange __atomic_exchange_simt
+#define __atomic_compare_exchange_n __atomic_compare_exchange_n_simt
+#define __atomic_compare_exchange __atomic_compare_exchange_simt
+#define __atomic_fetch_add __atomic_fetch_add_simt
+#define __atomic_fetch_sub __atomic_fetch_sub_simt
+#define __atomic_fetch_and __atomic_fetch_and_simt
+#define __atomic_fetch_xor __atomic_fetch_xor_simt
+#define __atomic_fetch_or __atomic_fetch_or_simt
+#define __atomic_test_and_set __atomic_test_and_set_simt
+#define __atomic_clear __atomic_clear_simt
+#define __atomic_always_lock_free __atomic_always_lock_free_simt
+#define __atomic_is_lock_free __atomic_is_lock_free_simt
+#define __atomic_thread_fence __atomic_thread_fence_simt
+#define __atomic_signal_fence __atomic_signal_fence_simt
+
+#define KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED
+
+#endif //__CUDA_ARCH__ && KOKKOS_ENABLE_CUDA_ASM_ATOMICS
+#endif // KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics_Restore_Builtins.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics_Restore_Builtins.hpp
new file mode 100644
index 0000000000..bedb147227
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics_Restore_Builtins.hpp
@@ -0,0 +1,68 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2019) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifdef KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED
+
+#undef __atomic_load_n
+#undef __atomic_load
+#undef __atomic_store_n
+#undef __atomic_store
+#undef __atomic_exchange_n
+#undef __atomic_exchange
+#undef __atomic_compare_exchange_n
+#undef __atomic_compare_exchange
+#undef __atomic_fetch_add
+#undef __atomic_fetch_sub
+#undef __atomic_fetch_and
+#undef __atomic_fetch_xor
+#undef __atomic_fetch_or
+#undef __atomic_test_and_set
+#undef __atomic_clear
+#undef __atomic_always_lock_free
+#undef __atomic_is_lock_free
+#undef __atomic_thread_fence
+#undef __atomic_signal_fence
+
+#undef KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED
+
+#endif // KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp
similarity index 69%
rename from lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp
rename to lib/kokkos/core/src/Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp
index 145d93ed76..932bde2b37 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp
@@ -58,7 +58,68 @@ struct CudaGetMaxBlockSize;
 template<class DriverType, class LaunchBounds>
 int cuda_get_max_block_size(const typename DriverType::functor_type & f, const size_t vector_length,
                             const size_t shmem_extra_block, const size_t shmem_extra_thread) {
-  return CudaGetMaxBlockSize<DriverType,LaunchBounds,(CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType))>::get_block_size(f,vector_length, shmem_extra_block,shmem_extra_thread);
+  return CudaGetMaxBlockSize<DriverType,LaunchBounds
+          , true
+      >::get_block_size(f,vector_length, shmem_extra_block,shmem_extra_thread);
+}
+
+template<class FunctorType, class LaunchBounds>
+int cuda_get_max_block_size(const CudaInternal* cuda_instance, const cudaFuncAttributes& attr, const FunctorType& f, const size_t vector_length,
+    const size_t shmem_block, const size_t shmem_thread) {
+
+  const int min_blocks_per_sm = LaunchBounds::minBperSM == 0 ?
+                                     1 : LaunchBounds::minBperSM ;
+  const int max_threads_per_block = LaunchBounds::maxTperB == 0 ?
+                                     cuda_instance->m_maxThreadsPerBlock : LaunchBounds::maxTperB ;
+
+  const int regs_per_thread = attr.numRegs;
+  const int regs_per_sm = cuda_instance->m_regsPerSM;
+  const int shmem_per_sm = cuda_instance->m_shmemPerSM;
+  const int max_shmem_per_block = cuda_instance->m_maxShmemPerBlock;
+  const int max_blocks_per_sm = cuda_instance->m_maxBlocksPerSM;
+  const int max_threads_per_sm = cuda_instance->m_maxThreadsPerSM;
+
+  int block_size = std::min(attr.maxThreadsPerBlock,max_threads_per_block);
+
+  int functor_shmem = FunctorTeamShmemSize< FunctorType  >::value( f , block_size/vector_length );
+  int total_shmem = shmem_block + shmem_thread*(block_size/vector_length) + functor_shmem + attr.sharedSizeBytes;
+  int max_blocks_regs = regs_per_sm/(regs_per_thread*block_size);
+  int max_blocks_shmem = (total_shmem<max_shmem_per_block)?(total_shmem>0?shmem_per_sm/total_shmem:max_blocks_regs):0;
+  int blocks_per_sm = std::min(max_blocks_regs,max_blocks_shmem);
+  int threads_per_sm = blocks_per_sm * block_size;
+  if(threads_per_sm > max_threads_per_sm) {
+    blocks_per_sm = max_threads_per_sm/block_size;
+    threads_per_sm = blocks_per_sm * block_size;
+  }
+  int opt_block_size = (blocks_per_sm>=min_blocks_per_sm) ? block_size : 0;
+  int opt_threads_per_sm = threads_per_sm;
+  //printf("BlockSizeMax: %i Shmem: %i %i %i %i Regs: %i %i Blocks: %i %i Achieved: %i %i Opt: %i %i\n",block_size,
+  //   shmem_per_sm,max_shmem_per_block,functor_shmem,total_shmem,
+  //   regs_per_sm,regs_per_thread,max_blocks_shmem,max_blocks_regs,blocks_per_sm,threads_per_sm,opt_block_size,opt_threads_per_sm);
+  block_size-=32;
+  while ((blocks_per_sm==0) && (block_size>=32)) {
+    functor_shmem = FunctorTeamShmemSize< FunctorType  >::value( f , block_size/vector_length );
+    total_shmem = shmem_block + shmem_thread*(block_size/vector_length) + functor_shmem + attr.sharedSizeBytes;
+    max_blocks_regs = regs_per_sm/(regs_per_thread*block_size);
+    max_blocks_shmem = (total_shmem<max_shmem_per_block)?(total_shmem>0?shmem_per_sm/total_shmem:max_blocks_regs):0;
+    blocks_per_sm = std::min(max_blocks_regs,max_blocks_shmem);
+    threads_per_sm = blocks_per_sm * block_size;
+    if(threads_per_sm > max_threads_per_sm) {
+      blocks_per_sm = max_threads_per_sm/block_size;
+      threads_per_sm = blocks_per_sm * block_size;
+    }
+    if((blocks_per_sm >= min_blocks_per_sm) && (blocks_per_sm <= max_blocks_per_sm)) {
+      if(threads_per_sm>=opt_threads_per_sm) {
+        opt_block_size = block_size;
+        opt_threads_per_sm = threads_per_sm;
+      }
+    }
+  //printf("BlockSizeMax: %i Shmem: %i %i %i %i Regs: %i %i Blocks: %i %i Achieved: %i %i Opt: %i %i\n",block_size,
+  //   shmem_per_sm,max_shmem_per_block,functor_shmem,total_shmem,
+  //   regs_per_sm,regs_per_thread,max_blocks_shmem,max_blocks_regs,blocks_per_sm,threads_per_sm,opt_block_size,opt_threads_per_sm);
+    block_size-=32;
+  }
+  return opt_block_size;
 }
 
 
@@ -241,11 +302,71 @@ struct CudaGetOptBlockSize;
 template<class DriverType, class LaunchBounds>
 int cuda_get_opt_block_size(const typename DriverType::functor_type & f, const size_t vector_length,
                             const size_t shmem_extra_block, const size_t shmem_extra_thread) {
-  return CudaGetOptBlockSize<DriverType,LaunchBounds,(CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType))>::get_block_size(f,vector_length,shmem_extra_block,shmem_extra_thread);
+  return CudaGetOptBlockSize<DriverType,LaunchBounds,
+      //LaunchBounds::launch_mechanism == Kokkos::Experimental::LaunchDefault ?
+      //            (( CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType) )?
+      //                   Kokkos::Experimental::CudaLaunchConstantMemory:Kokkos::Experimental::CudaLaunchLocalMemory):
+      //             LaunchBounds::launch_mechanism
+      (CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType))
+      >::get_block_size(f,vector_length,shmem_extra_block,shmem_extra_thread);
+}
+
+template<class FunctorType, class LaunchBounds>
+int cuda_get_opt_block_size(const CudaInternal* cuda_instance, const cudaFuncAttributes& attr, const FunctorType& f, const size_t vector_length,
+    const size_t shmem_block, const size_t shmem_thread) {
+
+  const int min_blocks_per_sm = LaunchBounds::minBperSM == 0 ?
+                                     1 : LaunchBounds::minBperSM ;
+  const int max_threads_per_block = LaunchBounds::maxTperB == 0 ?
+                                     cuda_instance->m_maxThreadsPerBlock : LaunchBounds::maxTperB ;
+
+  const int regs_per_thread = attr.numRegs;
+  const int regs_per_sm = cuda_instance->m_regsPerSM;
+  const int shmem_per_sm = cuda_instance->m_shmemPerSM;
+  const int max_shmem_per_block = cuda_instance->m_maxShmemPerBlock;
+  const int max_blocks_per_sm = cuda_instance->m_maxBlocksPerSM;
+  const int max_threads_per_sm = cuda_instance->m_maxThreadsPerSM;
+
+  int block_size = std::min(attr.maxThreadsPerBlock,max_threads_per_block);
+
+  int functor_shmem = FunctorTeamShmemSize< FunctorType  >::value( f , block_size/vector_length );
+  int total_shmem = shmem_block + shmem_thread*(block_size/vector_length) + functor_shmem + attr.sharedSizeBytes;
+  int max_blocks_regs = regs_per_sm/(regs_per_thread*block_size);
+  int max_blocks_shmem = (total_shmem<max_shmem_per_block)?(total_shmem>0?shmem_per_sm/total_shmem:max_blocks_regs):0;
+  int blocks_per_sm = std::min(max_blocks_regs,max_blocks_shmem);
+  int threads_per_sm = blocks_per_sm * block_size;
+  if(threads_per_sm > max_threads_per_sm) {
+    blocks_per_sm = max_threads_per_sm/block_size;
+    threads_per_sm = blocks_per_sm * block_size;
+  }
+  int opt_block_size = (blocks_per_sm>=min_blocks_per_sm) ? block_size : 0;
+  int opt_threads_per_sm = threads_per_sm;
+
+  block_size-=32;
+  while ((block_size>=32)) {
+    functor_shmem = FunctorTeamShmemSize< FunctorType  >::value( f , block_size/vector_length );
+    total_shmem = shmem_block + shmem_thread*(block_size/vector_length) + functor_shmem + attr.sharedSizeBytes;
+    max_blocks_regs = regs_per_sm/(regs_per_thread*block_size);
+    max_blocks_shmem = (total_shmem<max_shmem_per_block)?(total_shmem>0?shmem_per_sm/total_shmem:max_blocks_regs):0;
+    blocks_per_sm = std::min(max_blocks_regs,max_blocks_shmem);
+    threads_per_sm = blocks_per_sm * block_size;
+    if(threads_per_sm > max_threads_per_sm) {
+      blocks_per_sm = max_threads_per_sm/block_size;
+      threads_per_sm = blocks_per_sm * block_size;
+    }
+    if((blocks_per_sm >= min_blocks_per_sm) && (blocks_per_sm <= max_blocks_per_sm)) {
+      if(threads_per_sm>=opt_threads_per_sm) {
+        opt_block_size = block_size;
+        opt_threads_per_sm = threads_per_sm;
+      }
+    }
+    block_size-=32;
+  }
+  return opt_block_size;
 }
 
 template<class DriverType>
-struct CudaGetOptBlockSize<DriverType,Kokkos::LaunchBounds<>,true> {
+struct CudaGetOptBlockSize<DriverType,Kokkos::LaunchBounds<0,0>,true> {
   static int get_block_size(const typename DriverType::functor_type & f, const size_t vector_length,
                             const size_t shmem_extra_block, const size_t shmem_extra_thread) {
     int blockSize=16;
@@ -275,7 +396,7 @@ struct CudaGetOptBlockSize<DriverType,Kokkos::LaunchBounds<>,true> {
 };
 
 template<class DriverType>
-struct CudaGetOptBlockSize<DriverType,Kokkos::LaunchBounds<>,false> {
+struct CudaGetOptBlockSize<DriverType,Kokkos::LaunchBounds<0,0>,false> {
   static int get_block_size(const typename DriverType::functor_type & f, const size_t vector_length,
                             const size_t shmem_extra_block, const size_t shmem_extra_thread) {
     int blockSize=16;
@@ -305,7 +426,7 @@ struct CudaGetOptBlockSize<DriverType,Kokkos::LaunchBounds<>,false> {
 };
 
 template<class DriverType, unsigned int MaxThreadsPerBlock, unsigned int MinBlocksPerSM>
-struct CudaGetOptBlockSize<DriverType,Kokkos::LaunchBounds< MaxThreadsPerBlock, MinBlocksPerSM >,true> {
+struct CudaGetOptBlockSize<DriverType,Kokkos::LaunchBounds< MaxThreadsPerBlock, MinBlocksPerSM>,true> {
   static int get_block_size(const typename DriverType::functor_type & f, const size_t vector_length,
                             const size_t shmem_extra_block, const size_t shmem_extra_thread) {
     int blockSize=16;
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp
similarity index 86%
rename from lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
rename to lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp
index 4fd7a9c69e..0ca9e3c160 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp
@@ -50,7 +50,8 @@
 #include <Kokkos_Core.hpp>
 
 #include <Cuda/Kokkos_Cuda_Error.hpp>
-#include <Cuda/Kokkos_Cuda_Internal.hpp>
+#include <Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp>
+#include <Cuda/Kokkos_Cuda_Instance.hpp>
 #include <Cuda/Kokkos_Cuda_Locks.hpp>
 #include <impl/Kokkos_Error.hpp>
 #include <impl/Kokkos_Profiling_Interface.hpp>
@@ -217,78 +218,6 @@ const CudaInternalDevices & CudaInternalDevices::singleton()
 
 }
 
-//----------------------------------------------------------------------------
-
-class CudaInternal {
-private:
-
-  CudaInternal( const CudaInternal & );
-  CudaInternal & operator = ( const CudaInternal & );
-
-
-public:
-
-  typedef Cuda::size_type size_type ;
-
-  int         m_cudaDev ;
-  int         m_cudaArch ;
-  unsigned    m_multiProcCount ;
-  unsigned    m_maxWarpCount ;
-  unsigned    m_maxBlock ;
-  unsigned    m_maxSharedWords ;
-  uint32_t    m_maxConcurrency ;
-  size_type   m_scratchSpaceCount ;
-  size_type   m_scratchFlagsCount ;
-  size_type   m_scratchUnifiedCount ;
-  size_type   m_scratchUnifiedSupported ;
-  size_type   m_streamCount ;
-  size_type * m_scratchSpace ;
-  size_type * m_scratchFlags ;
-  size_type * m_scratchUnified ;
-  uint32_t  * m_scratchConcurrentBitset ;
-  cudaStream_t * m_stream ;
-
-  static int was_initialized;
-  static int was_finalized;
-
-  static CudaInternal & singleton();
-
-  int verify_is_initialized( const char * const label ) const ;
-
-  int is_initialized() const
-    { return 0 != m_scratchSpace && 0 != m_scratchFlags ; }
-
-  void initialize( int cuda_device_id , int stream_count );
-  void finalize();
-
-  void print_configuration( std::ostream & ) const ;
-
-  ~CudaInternal();
-
-  CudaInternal()
-    : m_cudaDev( -1 )
-    , m_cudaArch( -1 )
-    , m_multiProcCount( 0 )
-    , m_maxWarpCount( 0 )
-    , m_maxBlock( 0 )
-    , m_maxSharedWords( 0 )
-    , m_maxConcurrency( 0 )
-    , m_scratchSpaceCount( 0 )
-    , m_scratchFlagsCount( 0 )
-    , m_scratchUnifiedCount( 0 )
-    , m_scratchUnifiedSupported( 0 )
-    , m_streamCount( 0 )
-    , m_scratchSpace( 0 )
-    , m_scratchFlags( 0 )
-    , m_scratchUnified( 0 )
-    , m_scratchConcurrentBitset( 0 )
-    , m_stream( 0 )
-    {}
-
-  size_type * scratch_space( const size_type size );
-  size_type * scratch_flags( const size_type size );
-  size_type * scratch_unified( const size_type size );
-};
 
 int CudaInternal::was_initialized = 0;
 int CudaInternal::was_finalized = 0;
@@ -366,8 +295,11 @@ CudaInternal & CudaInternal::singleton()
   static CudaInternal self ;
   return self ;
 }
+void CudaInternal::fence() const {
+  cudaStreamSynchronize(m_stream);
+}
 
-void CudaInternal::initialize( int cuda_device_id , int stream_count )
+void CudaInternal::initialize( int cuda_device_id , cudaStream_t stream )
 {
   if ( was_finalized ) Kokkos::abort("Calling Cuda::initialize after Cuda::finalize is illegal\n");
   was_initialized = 1;
@@ -454,6 +386,15 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
 
     m_maxBlock = cudaProp.maxGridSize[0] ;
 
+    m_shmemPerSM = cudaProp.sharedMemPerMultiprocessor ;
+    m_maxShmemPerBlock = cudaProp.sharedMemPerBlock ;
+    m_regsPerSM = cudaProp.regsPerMultiprocessor ;
+    m_maxBlocksPerSM = m_cudaArch < 500 ? 16 : (
+                       m_cudaArch < 750 ? 32 : (
+                       m_cudaArch == 750 ? 16 : 32));
+    m_maxThreadsPerSM = cudaProp.maxThreadsPerMultiProcessor ;
+    m_maxThreadsPerBlock = cudaProp.maxThreadsPerBlock ;
+
     //----------------------------------
 
     m_scratchUnifiedSupported = cudaProp.unifiedAddressing ;
@@ -482,10 +423,9 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
     // Concurrent bitset for obtaining unique tokens from within
     // an executing kernel.
     {
-      const unsigned max_threads_per_sm = 2048 ; // up to capability 7.0
 
       m_maxConcurrency =
-        max_threads_per_sm * cudaProp.multiProcessorCount ;
+        m_maxThreadsPerSM * cudaProp.multiProcessorCount ;
 
       const int32_t buffer_bound =
          Kokkos::Impl::concurrent_bitset::buffer_bound( m_maxConcurrency );
@@ -507,11 +447,6 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
     }
     //----------------------------------
 
-    if ( stream_count ) {
-      m_stream = (cudaStream_t*) ::malloc( stream_count * sizeof(cudaStream_t) );
-      m_streamCount = stream_count ;
-      for ( size_type i = 0 ; i < m_streamCount ; ++i ) m_stream[i] = 0 ;
-    }
   }
   else {
 
@@ -539,7 +474,7 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
     if( Kokkos::show_warnings() && !cuda_launch_blocking() ) {
       std::cerr << "Kokkos::Cuda::initialize WARNING: Cuda is allocating into UVMSpace by default" << std::endl;
       std::cerr << "                                  without setting CUDA_LAUNCH_BLOCKING=1." << std::endl;
-      std::cerr << "                                  The code must call Cuda::fence() after each kernel" << std::endl;
+      std::cerr << "                                  The code must call Cuda().fence() after each kernel" << std::endl;
       std::cerr << "                                  or will likely crash when accessing data on the host." << std::endl;
     }
 
@@ -568,7 +503,10 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
   #endif
 
   // Init the array for used for arbitrarily sized atomics
-  Impl::initialize_host_cuda_lock_arrays();
+  if(stream == 0)
+    Impl::initialize_host_cuda_lock_arrays();
+
+  m_stream = stream;
 }
 
 //----------------------------------------------------------------------------
@@ -578,7 +516,7 @@ enum { sizeScratchGrain = sizeof(ScratchGrain) };
 
 
 Cuda::size_type *
-CudaInternal::scratch_flags( const Cuda::size_type size )
+CudaInternal::scratch_flags( const Cuda::size_type size ) const 
 {
   if ( verify_is_initialized("scratch_flags") && m_scratchFlagsCount * sizeScratchGrain < size ) {
 
@@ -587,6 +525,9 @@ CudaInternal::scratch_flags( const Cuda::size_type size )
 
     typedef Kokkos::Impl::SharedAllocationRecord< Kokkos::CudaSpace , void > Record ;
 
+    if( m_scratchFlags )
+      Record::decrement( Record::get_record( m_scratchFlags ) );
+
     Record * const r = Record::allocate( Kokkos::CudaSpace()
                                        , "InternalScratchFlags"
                                        , ( sizeof( ScratchGrain ) * m_scratchFlagsCount ) );
@@ -602,7 +543,7 @@ CudaInternal::scratch_flags( const Cuda::size_type size )
 }
 
 Cuda::size_type *
-CudaInternal::scratch_space( const Cuda::size_type size )
+CudaInternal::scratch_space( const Cuda::size_type size ) const 
 {
   if ( verify_is_initialized("scratch_space") && m_scratchSpaceCount * sizeScratchGrain < size ) {
 
@@ -610,6 +551,9 @@ CudaInternal::scratch_space( const Cuda::size_type size )
 
      typedef Kokkos::Impl::SharedAllocationRecord< Kokkos::CudaSpace , void > Record ;
 
+     if( m_scratchSpace )
+       Record::decrement( Record::get_record( m_scratchSpace ) );
+
      Record * const r = Record::allocate( Kokkos::CudaSpace()
                                         , "InternalScratchSpace"
                                         , ( sizeof( ScratchGrain ) * m_scratchSpaceCount ) );
@@ -623,7 +567,7 @@ CudaInternal::scratch_space( const Cuda::size_type size )
 }
 
 Cuda::size_type *
-CudaInternal::scratch_unified( const Cuda::size_type size )
+CudaInternal::scratch_unified( const Cuda::size_type size ) const
 {
   if ( verify_is_initialized("scratch_unified") &&
        m_scratchUnifiedSupported && m_scratchUnifiedCount * sizeScratchGrain < size ) {
@@ -632,6 +576,9 @@ CudaInternal::scratch_unified( const Cuda::size_type size )
 
     typedef Kokkos::Impl::SharedAllocationRecord< Kokkos::CudaHostPinnedSpace , void > Record ;
 
+    if( m_scratchUnified )
+      Record::decrement( Record::get_record( m_scratchUnified ) );
+
     Record * const r = Record::allocate( Kokkos::CudaHostPinnedSpace()
                                        , "InternalScratchUnified"
                                        , ( sizeof( ScratchGrain ) * m_scratchUnifiedCount ) );
@@ -644,6 +591,31 @@ CudaInternal::scratch_unified( const Cuda::size_type size )
   return m_scratchUnified ;
 }
 
+Cuda::size_type *
+CudaInternal::scratch_functor( const Cuda::size_type size ) const
+{
+  if ( verify_is_initialized("scratch_functor") &&
+       m_scratchFunctorSize < size ) {
+
+    m_scratchFunctorSize = size ;
+
+    typedef Kokkos::Impl::SharedAllocationRecord< Kokkos::CudaSpace , void > Record ;
+
+    if( m_scratchFunctor )
+      Record::decrement( Record::get_record( m_scratchFunctor ) );
+
+    Record * const r = Record::allocate( Kokkos::CudaSpace()
+                                       , "InternalScratchFunctor"
+                                       , m_scratchFunctorSize );
+
+    Record::increment( r );
+
+    m_scratchFunctor = reinterpret_cast<size_type *>( r->data() );
+  }
+
+  return m_scratchFunctor ;
+}
+
 //----------------------------------------------------------------------------
 
 void CudaInternal::finalize()
@@ -653,13 +625,7 @@ void CudaInternal::finalize()
 
     Impl::finalize_host_cuda_lock_arrays();
 
-    if ( m_stream ) {
-      for ( size_type i = 1 ; i < m_streamCount ; ++i ) {
-        cudaStreamDestroy( m_stream[i] );
-        m_stream[i] = 0 ;
-      }
-      ::free( m_stream );
-    }
+    if(m_stream!=0) cudaStreamDestroy(m_stream);
 
     typedef Kokkos::Impl::SharedAllocationRecord< CudaSpace > RecordCuda ;
     typedef Kokkos::Impl::SharedAllocationRecord< CudaHostPinnedSpace > RecordHost ;
@@ -668,6 +634,8 @@ void CudaInternal::finalize()
     RecordCuda::decrement( RecordCuda::get_record( m_scratchSpace ) );
     RecordHost::decrement( RecordHost::get_record( m_scratchUnified ) );
     RecordCuda::decrement( RecordCuda::get_record( m_scratchConcurrentBitset ) );
+    if(m_scratchFunctorSize>0)
+    RecordCuda::decrement( RecordCuda::get_record( m_scratchFunctor ) );
 
     m_cudaDev             = -1 ;
     m_multiProcCount      = 0 ;
@@ -713,14 +681,14 @@ Cuda::size_type cuda_internal_maximum_grid_count()
 Cuda::size_type cuda_internal_maximum_shared_words()
 { return CudaInternal::singleton().m_maxSharedWords ; }
 
-Cuda::size_type * cuda_internal_scratch_space( const Cuda::size_type size )
-{ return CudaInternal::singleton().scratch_space( size ); }
+Cuda::size_type * cuda_internal_scratch_space( const Cuda& instance, const Cuda::size_type size )
+{ return instance.impl_internal_space_instance()->scratch_space( size ); }
 
-Cuda::size_type * cuda_internal_scratch_flags( const Cuda::size_type size )
-{ return CudaInternal::singleton().scratch_flags( size ); }
+Cuda::size_type * cuda_internal_scratch_flags( const Cuda& instance, const Cuda::size_type size )
+{ return instance.impl_internal_space_instance()->scratch_flags( size ); }
 
-Cuda::size_type * cuda_internal_scratch_unified( const Cuda::size_type size )
-{ return CudaInternal::singleton().scratch_unified( size ); }
+Cuda::size_type * cuda_internal_scratch_unified( const Cuda& instance, const Cuda::size_type size )
+{ return instance.impl_internal_space_instance()->scratch_unified( size ); }
 
 
 } // namespace Impl
@@ -749,7 +717,7 @@ void Cuda::initialize( const Cuda::SelectDevice config , size_t num_instances )
 void Cuda::impl_initialize( const Cuda::SelectDevice config , size_t num_instances )
 #endif
 {
-  Impl::CudaInternal::singleton().initialize( config.cuda_device_id , num_instances );
+  Impl::CudaInternal::singleton().initialize( config.cuda_device_id , 0 );
 
   #if defined(KOKKOS_ENABLE_PROFILING)
     Kokkos::Profiling::initialize();
@@ -800,19 +768,17 @@ void Cuda::impl_finalize()
 }
 
 Cuda::Cuda()
-  : m_device( Impl::CudaInternal::singleton().m_cudaDev )
-  , m_stream( 0 )
+  : m_space_instance( &Impl::CudaInternal::singleton() )
 {
   Impl::CudaInternal::singleton().verify_is_initialized( "Cuda instance constructor" );
 }
 
-Cuda::Cuda( const int instance_id )
-  : m_device( Impl::CudaInternal::singleton().m_cudaDev )
-  , m_stream(
-      Impl::CudaInternal::singleton().verify_is_initialized( "Cuda instance constructor" )
-        ? Impl::CudaInternal::singleton().m_stream[ instance_id % Impl::CudaInternal::singleton().m_streamCount ]
-        : 0 )
-{}
+Cuda::Cuda(cudaStream_t stream)
+  :   m_space_instance(new Impl::CudaInternal)
+{
+  Impl::CudaInternal::singleton().verify_is_initialized( "Cuda instance constructor" );
+  m_space_instance->initialize(Impl::CudaInternal::singleton().m_cudaDev,stream);
+}
 
 void Cuda::print_configuration( std::ostream & s , const bool )
 { Impl::CudaInternal::singleton().print_configuration( s ); }
@@ -823,13 +789,27 @@ bool Cuda::sleep() { return false ; }
 bool Cuda::wake() { return true ; }
 #endif
 
-void Cuda::fence()
+void Cuda::impl_static_fence()
 {
   Kokkos::Impl::cuda_device_synchronize();
 }
 
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
+void Cuda::fence() {
+  impl_static_fence();
+}
+#else
+void Cuda::fence() const {
+  m_space_instance->fence();
+}
+#endif
+
 const char* Cuda::name() { return "Cuda"; }
 
+cudaStream_t Cuda::cuda_stream() const { return m_space_instance->m_stream ; }
+int          Cuda::cuda_device() const { return m_space_instance->m_cudaDev ; }
+
+
 } // namespace Kokkos
 
 namespace Kokkos {
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp
new file mode 100644
index 0000000000..f9e333fcf0
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp
@@ -0,0 +1,156 @@
+#ifndef KOKKOS_CUDA_INSTANCE_HPP_
+#define KOKKOS_CUDA_INSTANCE_HPP_
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+struct CudaTraits {
+  enum { WarpSize       = 32      /* 0x0020 */ };
+  enum { WarpIndexMask  = 0x001f  /* Mask for warpindex */ };
+  enum { WarpIndexShift = 5       /* WarpSize == 1 << WarpShift */ };
+
+  enum { ConstantMemoryUsage    = 0x008000 /* 32k bytes */ };
+  enum { ConstantMemoryCache    = 0x002000 /*  8k bytes */ };
+  enum { KernelArgumentLimit    = 0x001000 /*  4k bytes */ };
+
+  typedef unsigned long
+    ConstantGlobalBufferType[ ConstantMemoryUsage / sizeof(unsigned long) ];
+
+#if defined(KOKKOS_ARCH_VOLTA) || \
+    defined(KOKKOS_ARCH_PASCAL)
+  enum { ConstantMemoryUseThreshold = 0x000200 /* 0 bytes -> always use constant (or global)*/ };
+#else
+  enum { ConstantMemoryUseThreshold = 0x000200 /* 512 bytes */ };
+#endif
+
+  KOKKOS_INLINE_FUNCTION static
+  CudaSpace::size_type warp_count( CudaSpace::size_type i )
+    { return ( i + WarpIndexMask ) >> WarpIndexShift ; }
+
+  KOKKOS_INLINE_FUNCTION static
+  CudaSpace::size_type warp_align( CudaSpace::size_type i )
+    {
+      enum { Mask = ~CudaSpace::size_type( WarpIndexMask ) };
+      return ( i + WarpIndexMask ) & Mask ;
+    }
+};
+
+//----------------------------------------------------------------------------
+
+CudaSpace::size_type cuda_internal_multiprocessor_count();
+CudaSpace::size_type cuda_internal_maximum_warp_count();
+CudaSpace::size_type cuda_internal_maximum_grid_count();
+CudaSpace::size_type cuda_internal_maximum_shared_words();
+
+CudaSpace::size_type cuda_internal_maximum_concurrent_block_count();
+
+CudaSpace::size_type * cuda_internal_scratch_flags( const Cuda&, const CudaSpace::size_type size );
+CudaSpace::size_type * cuda_internal_scratch_space( const Cuda&, const CudaSpace::size_type size );
+CudaSpace::size_type * cuda_internal_scratch_unified( const Cuda&, const CudaSpace::size_type size );
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+namespace Kokkos {
+namespace Impl {
+
+class CudaInternal {
+private:
+
+  CudaInternal( const CudaInternal & );
+  CudaInternal & operator = ( const CudaInternal & );
+
+
+public:
+
+  typedef Cuda::size_type size_type ;
+
+  int         m_cudaDev ;
+
+  // Device Properties
+  int         m_cudaArch ;
+  unsigned    m_multiProcCount ;
+  unsigned    m_maxWarpCount ;
+  unsigned    m_maxBlock ;
+  unsigned    m_maxSharedWords ;
+  uint32_t    m_maxConcurrency ;
+  int         m_shmemPerSM ;
+  int         m_maxShmemPerBlock ;
+  int         m_regsPerSM ;
+  int         m_maxBlocksPerSM ;
+  int         m_maxThreadsPerSM ;
+  int         m_maxThreadsPerBlock ;
+
+  mutable size_type   m_scratchSpaceCount ;
+  mutable size_type   m_scratchFlagsCount ;
+  mutable size_type   m_scratchUnifiedCount ;
+  mutable size_type   m_scratchFunctorSize ;
+  size_type   m_scratchUnifiedSupported ;
+  size_type   m_streamCount ;
+  mutable size_type * m_scratchSpace ;
+  mutable size_type * m_scratchFlags ;
+  mutable size_type * m_scratchUnified ;
+  mutable size_type * m_scratchFunctor ;
+  uint32_t  * m_scratchConcurrentBitset ;
+  cudaStream_t m_stream ;
+
+  static int was_initialized;
+  static int was_finalized;
+
+  static CudaInternal & singleton();
+
+  int verify_is_initialized( const char * const label ) const ;
+
+  int is_initialized() const
+    { return 0 != m_scratchSpace && 0 != m_scratchFlags ; }
+
+  void initialize( int cuda_device_id , cudaStream_t stream = 0 );
+  void finalize();
+
+  void print_configuration( std::ostream & ) const ;
+
+  void fence() const ;
+
+  ~CudaInternal();
+
+  CudaInternal()
+    : m_cudaDev( -1 )
+    , m_cudaArch( -1 )
+    , m_multiProcCount( 0 )
+    , m_maxWarpCount( 0 )
+    , m_maxBlock( 0 )
+    , m_maxSharedWords( 0 )
+    , m_maxConcurrency( 0 )
+    , m_shmemPerSM( 0 )
+    , m_maxShmemPerBlock( 0 )
+    , m_regsPerSM( 0 )
+    , m_maxBlocksPerSM( 0 )
+    , m_maxThreadsPerSM( 0 )
+    , m_maxThreadsPerBlock( 0 )
+    , m_scratchSpaceCount( 0 )
+    , m_scratchFlagsCount( 0 )
+    , m_scratchUnifiedCount( 0 )
+    , m_scratchFunctorSize( 0 )
+    , m_scratchUnifiedSupported( 0 )
+    , m_streamCount( 0 )
+    , m_scratchSpace( 0 )
+    , m_scratchFlags( 0 )
+    , m_scratchUnified( 0 )
+    , m_scratchFunctor( 0 )
+    , m_scratchConcurrentBitset( 0 )
+    , m_stream( 0 )
+    {}
+
+  size_type * scratch_space( const size_type size ) const ;
+  size_type * scratch_flags( const size_type size ) const ;
+  size_type * scratch_unified( const size_type size ) const ;
+  size_type * scratch_functor( const size_type size ) const ;
+};
+
+} // Namespace Impl
+} // Namespace Kokkos
+#endif
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp
new file mode 100644
index 0000000000..2ec868c1f1
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp
@@ -0,0 +1,579 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDAEXEC_HPP
+#define KOKKOS_CUDAEXEC_HPP
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_CUDA
+
+#include <string>
+#include <cstdint>
+#include <Kokkos_Parallel.hpp>
+#include <impl/Kokkos_Error.hpp>
+#include <Cuda/Kokkos_Cuda_abort.hpp>
+#include <Cuda/Kokkos_Cuda_Error.hpp>
+#include <Cuda/Kokkos_Cuda_Locks.hpp>
+#include <Cuda/Kokkos_Cuda_Instance.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#if defined( __CUDACC__ )
+
+/** \brief  Access to constant memory on the device */
+#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
+
+__device__ __constant__
+extern unsigned long kokkos_impl_cuda_constant_memory_buffer[] ;
+
+#else
+
+__device__ __constant__
+unsigned long kokkos_impl_cuda_constant_memory_buffer[ Kokkos::Impl::CudaTraits::ConstantMemoryUsage / sizeof(unsigned long) ] ;
+
+#endif
+
+namespace Kokkos {
+namespace Impl {
+  void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink = false);
+}
+}
+
+template< typename T >
+inline
+__device__
+T * kokkos_impl_cuda_shared_memory()
+{ extern __shared__ Kokkos::CudaSpace::size_type sh[]; return (T*) sh ; }
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+// See section B.17 of Cuda C Programming Guide Version 3.2
+// for discussion of
+//   __launch_bounds__(maxThreadsPerBlock,minBlocksPerMultiprocessor)
+// function qualifier which could be used to improve performance.
+//----------------------------------------------------------------------------
+// Maximize L1 cache and minimize shared memory:
+//   cudaFuncSetCacheConfig(MyKernel, cudaFuncCachePreferL1 );
+// For 2.0 capability: 48 KB L1 and 16 KB shared
+//----------------------------------------------------------------------------
+
+template< class DriverType>
+__global__
+static void cuda_parallel_launch_constant_memory()
+{
+  const DriverType & driver =
+    *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer );
+
+  driver();
+}
+
+template< class DriverType, unsigned int maxTperB, unsigned int minBperSM >
+__global__
+__launch_bounds__(maxTperB, minBperSM)
+static void cuda_parallel_launch_constant_memory()
+{
+  const DriverType & driver =
+    *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer );
+
+  driver();
+}
+
+template< class DriverType>
+__global__
+static void cuda_parallel_launch_local_memory( const DriverType driver )
+{
+  driver();
+}
+
+template< class DriverType, unsigned int maxTperB, unsigned int minBperSM >
+__global__
+__launch_bounds__(maxTperB, minBperSM)
+static void cuda_parallel_launch_local_memory( const DriverType driver )
+{
+  driver();
+}
+
+template< class DriverType>
+__global__
+static void cuda_parallel_launch_global_memory( const DriverType* driver )
+{
+  driver->operator()();
+}
+
+template< class DriverType, unsigned int maxTperB, unsigned int minBperSM >
+__global__
+__launch_bounds__(maxTperB, minBperSM)
+static void cuda_parallel_launch_global_memory( const DriverType* driver )
+{
+  driver->operator()();
+}
+
+template< class DriverType>
+__global__
+static void cuda_parallel_launch_constant_or_global_memory( const DriverType* driver_ptr )
+{
+  const DriverType & driver = driver_ptr!=NULL ? *driver_ptr :
+    *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer );
+
+  driver();
+}
+
+template< class DriverType, unsigned int maxTperB, unsigned int minBperSM >
+__global__
+__launch_bounds__(maxTperB, minBperSM)
+static void cuda_parallel_launch_constant_or_global_memory( const DriverType* driver_ptr )
+{
+  const DriverType & driver = driver_ptr!=NULL ? *driver_ptr :
+    *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer );
+
+  driver();
+}
+
+template< class DriverType >
+struct DeduceCudaLaunchMechanism {
+  constexpr static const Kokkos::Experimental::WorkItemProperty::HintLightWeight_t light_weight = Kokkos::Experimental::WorkItemProperty::HintLightWeight;
+  constexpr static const Kokkos::Experimental::WorkItemProperty::HintHeavyWeight_t heavy_weight = Kokkos::Experimental::WorkItemProperty::HintHeavyWeight ;
+  constexpr static const typename DriverType::Policy::work_item_property property = typename DriverType::Policy::work_item_property();
+
+  static constexpr const Experimental::CudaLaunchMechanism valid_launch_mechanism =
+      // BuildValidMask
+      (sizeof(DriverType)<CudaTraits::KernelArgumentLimit?
+          Experimental::CudaLaunchMechanism::LocalMemory:Experimental::CudaLaunchMechanism::Default)|
+      (sizeof(DriverType)<CudaTraits::ConstantMemoryUsage?
+          Experimental::CudaLaunchMechanism::ConstantMemory:Experimental::CudaLaunchMechanism::Default)|
+      Experimental::CudaLaunchMechanism::GlobalMemory;
+
+  static constexpr const Experimental::CudaLaunchMechanism requested_launch_mechanism =
+      (((property&light_weight)==light_weight)?
+           Experimental::CudaLaunchMechanism::LocalMemory :
+           Experimental::CudaLaunchMechanism::ConstantMemory)
+    | Experimental::CudaLaunchMechanism::GlobalMemory;
+
+  static constexpr const Experimental::CudaLaunchMechanism default_launch_mechanism =
+      // BuildValidMask
+      (sizeof(DriverType)<CudaTraits::ConstantMemoryUseThreshold)?
+          Experimental::CudaLaunchMechanism::LocalMemory:(
+      (sizeof(DriverType)<CudaTraits::ConstantMemoryUsage)?
+          Experimental::CudaLaunchMechanism::ConstantMemory:
+          Experimental::CudaLaunchMechanism::GlobalMemory);
+
+  //              None                LightWeight    HeavyWeight
+  // F<UseT       LCG LCG L  L        LCG  LG L  L    LCG  CG L  C
+  // UseT<F<KAL   LCG LCG C  C        LCG  LG C  L    LCG  CG C  C
+  // Kal<F<CMU     CG LCG C  C         CG  LG C  G     CG  CG C  C
+  // CMU<F          G LCG G  G          G  LG G  G      G  CG G  G
+  static constexpr const Experimental::CudaLaunchMechanism launch_mechanism =
+      ((property&light_weight)==light_weight)?
+          (sizeof(DriverType)<CudaTraits::KernelArgumentLimit?
+              Experimental::CudaLaunchMechanism::LocalMemory:
+              Experimental::CudaLaunchMechanism::GlobalMemory):(
+        ((property&heavy_weight)==heavy_weight)?
+          (sizeof(DriverType)<CudaTraits::ConstantMemoryUsage?
+              Experimental::CudaLaunchMechanism::ConstantMemory:
+              Experimental::CudaLaunchMechanism::GlobalMemory):
+          (default_launch_mechanism)
+      );
+};
+// Use local memory up to ConstantMemoryUseThreshold
+// Use global memory above ConstantMemoryUsage
+// In between use ConstantMemory
+template < class DriverType
+         , class LaunchBounds = Kokkos::LaunchBounds<>
+         , Experimental::CudaLaunchMechanism LaunchMechanism =
+             DeduceCudaLaunchMechanism<DriverType>::launch_mechanism >
+struct CudaParallelLaunch ;
+
+template < class DriverType
+         , unsigned int MaxThreadsPerBlock
+         , unsigned int MinBlocksPerSM>
+struct CudaParallelLaunch< DriverType
+                         , Kokkos::LaunchBounds< MaxThreadsPerBlock 
+                                               , MinBlocksPerSM >
+                          , Experimental::CudaLaunchMechanism::ConstantMemory>
+{
+  static_assert(sizeof(DriverType)<CudaTraits::ConstantMemoryUsage,"Kokkos Error: Requested CudaLaunchConstantMemory with a Functor larger than 32kB.");
+  inline
+  CudaParallelLaunch( const DriverType & driver
+                    , const dim3       & grid
+                    , const dim3       & block
+                    , const int          shmem
+                    , const CudaInternal* cuda_instance
+                    , const bool prefer_shmem )
+  {
+    if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) {
+
+      // Fence before changing settings and copying closure
+      Kokkos::Cuda().fence();
+
+      if ( cuda_instance->m_maxShmemPerBlock < shmem ) {
+        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
+      }
+      #ifndef KOKKOS_ARCH_KEPLER
+      // On Kepler the L1 has no benefit since it doesn't cache reads
+      else {
+        CUDA_SAFE_CALL(
+          cudaFuncSetCacheConfig
+            ( cuda_parallel_launch_constant_memory
+                < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >
+            , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 )
+            ) );
+      }
+      #endif
+
+      // Copy functor to constant memory on the device
+      cudaMemcpyToSymbolAsync(
+        kokkos_impl_cuda_constant_memory_buffer, &driver, sizeof(DriverType), 0, cudaMemcpyHostToDevice, cudaStream_t(cuda_instance->m_stream));
+
+      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
+
+      // Invoke the driver function on the device
+      cuda_parallel_launch_constant_memory
+        < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >
+          <<< grid , block , shmem , cuda_instance->m_stream >>>();
+
+#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
+      CUDA_SAFE_CALL( cudaGetLastError() );
+      Kokkos::Cuda().fence();
+#endif
+    }
+  }
+
+  static cudaFuncAttributes get_cuda_func_attributes() {
+    cudaFuncAttributes attr;
+    cudaFuncGetAttributes(&attr,cuda_parallel_launch_constant_memory
+            < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >);
+    return attr;
+  }
+};
+
+template < class DriverType>
+struct CudaParallelLaunch< DriverType
+                         , Kokkos::LaunchBounds<0,0>
+                         , Experimental::CudaLaunchMechanism::ConstantMemory >
+{
+  static_assert(sizeof(DriverType)<CudaTraits::ConstantMemoryUsage,"Kokkos Error: Requested CudaLaunchConstantMemory with a Functor larger than 32kB.");
+  inline
+  CudaParallelLaunch( const DriverType & driver
+                    , const dim3       & grid
+                    , const dim3       & block
+                    , const int          shmem
+                    , const CudaInternal* cuda_instance
+                    , const bool prefer_shmem )
+  {
+    if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) {
+
+      // Fence before changing settings and copying closure
+      Kokkos::Cuda().fence();
+
+      if ( cuda_instance->m_maxShmemPerBlock < shmem ) {
+        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
+      }
+      #ifndef KOKKOS_ARCH_KEPLER
+      // On Kepler the L1 has no benefit since it doesn't cache reads
+      else {
+        CUDA_SAFE_CALL(
+          cudaFuncSetCacheConfig
+            ( cuda_parallel_launch_constant_memory< DriverType >
+            , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 )
+            ) );
+      }
+      #endif
+
+      // Copy functor to constant memory on the device
+      cudaMemcpyToSymbolAsync(
+        kokkos_impl_cuda_constant_memory_buffer, &driver, sizeof(DriverType), 0, cudaMemcpyHostToDevice, cudaStream_t(cuda_instance->m_stream));
+
+      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
+
+      // Invoke the driver function on the device
+      cuda_parallel_launch_constant_memory< DriverType >
+          <<< grid , block , shmem , cuda_instance->m_stream >>>();
+
+#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
+      CUDA_SAFE_CALL( cudaGetLastError() );
+      Kokkos::Cuda().fence();
+#endif
+    }
+  }
+
+  static cudaFuncAttributes get_cuda_func_attributes() {
+    cudaFuncAttributes attr;
+    cudaFuncGetAttributes(&attr,cuda_parallel_launch_constant_memory
+            < DriverType >);
+    return attr;
+  }
+};
+
+template < class DriverType
+         , unsigned int MaxThreadsPerBlock
+         , unsigned int MinBlocksPerSM >
+struct CudaParallelLaunch< DriverType
+                         , Kokkos::LaunchBounds< MaxThreadsPerBlock 
+                                               , MinBlocksPerSM >
+                         , Experimental::CudaLaunchMechanism::LocalMemory >
+{
+  static_assert(sizeof(DriverType)<CudaTraits::KernelArgumentLimit,"Kokkos Error: Requested CudaLaunchLocalMemory with a Functor larger than 4096 bytes.");
+  inline
+  CudaParallelLaunch( const DriverType & driver
+                    , const dim3       & grid
+                    , const dim3       & block
+                    , const int          shmem
+                    , const CudaInternal* cuda_instance
+                    , const bool prefer_shmem )
+  {
+    if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) {
+
+      if ( cuda_instance->m_maxShmemPerBlock < shmem ) {
+        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
+      }
+      #ifndef KOKKOS_ARCH_KEPLER
+      // On Kepler the L1 has no benefit since it doesn't cache reads
+      else {
+        CUDA_SAFE_CALL(
+          cudaFuncSetCacheConfig
+            ( cuda_parallel_launch_local_memory
+                < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >
+            , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 )
+            ) );
+      }
+      #endif
+
+      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
+
+      // Invoke the driver function on the device
+      cuda_parallel_launch_local_memory
+        < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >
+          <<< grid , block , shmem , cuda_instance->m_stream >>>( driver );
+
+#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
+      CUDA_SAFE_CALL( cudaGetLastError() );
+      Kokkos::Cuda().fence();
+#endif
+    }
+  }
+
+  static cudaFuncAttributes get_cuda_func_attributes() {
+    cudaFuncAttributes attr;
+    cudaFuncGetAttributes(&attr,cuda_parallel_launch_local_memory
+            < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >);
+    return attr;
+  }
+};
+
+template < class DriverType>
+struct CudaParallelLaunch< DriverType
+                         , Kokkos::LaunchBounds<0,0>
+                         , Experimental::CudaLaunchMechanism::LocalMemory >
+{
+  static_assert(sizeof(DriverType)<CudaTraits::KernelArgumentLimit,"Kokkos Error: Requested CudaLaunchLocalMemory with a Functor larger than 4096 bytes.");
+  inline
+  CudaParallelLaunch( const DriverType & driver
+                    , const dim3       & grid
+                    , const dim3       & block
+                    , const int          shmem
+                    , const CudaInternal* cuda_instance
+                    , const bool prefer_shmem)
+  {
+    if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) {
+
+      if ( cuda_instance->m_maxShmemPerBlock < shmem ) {
+        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
+      }
+      #ifndef KOKKOS_ARCH_KEPLER
+      // On Kepler the L1 has no benefit since it doesn't cache reads
+      else {
+        CUDA_SAFE_CALL(
+          cudaFuncSetCacheConfig
+            ( cuda_parallel_launch_local_memory< DriverType >
+            , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 )
+            ) );
+      }
+      #endif
+
+      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
+
+      // Invoke the driver function on the device
+      cuda_parallel_launch_local_memory< DriverType >
+          <<< grid , block , shmem , cuda_instance->m_stream >>>( driver );
+
+#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
+      CUDA_SAFE_CALL( cudaGetLastError() );
+      Kokkos::Cuda().fence();
+#endif
+    }
+  }
+
+  static cudaFuncAttributes get_cuda_func_attributes() {
+    cudaFuncAttributes attr;
+    cudaFuncGetAttributes(&attr,cuda_parallel_launch_local_memory
+            < DriverType >);
+    return attr;
+  }
+};
+
+template < class DriverType
+         , unsigned int MaxThreadsPerBlock
+         , unsigned int MinBlocksPerSM>
+struct CudaParallelLaunch< DriverType
+                         , Kokkos::LaunchBounds< MaxThreadsPerBlock
+                                               , MinBlocksPerSM>
+                         , Experimental::CudaLaunchMechanism::GlobalMemory >
+{
+  inline
+  CudaParallelLaunch( const DriverType & driver
+                    , const dim3       & grid
+                    , const dim3       & block
+                    , const int          shmem
+                    , CudaInternal* cuda_instance
+                    , const bool prefer_shmem )
+  {
+    if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) {
+
+      if ( cuda_instance->m_maxShmemPerBlock < shmem ) {
+        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
+      }
+      #ifndef KOKKOS_ARCH_KEPLER
+      // On Kepler the L1 has no benefit since it doesn't cache reads
+      else {
+        CUDA_SAFE_CALL(
+          cudaFuncSetCacheConfig
+            ( cuda_parallel_launch_global_memory
+                < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >
+            , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 )
+            ) );
+      }
+      #endif
+
+      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
+
+      DriverType* driver_ptr = NULL;
+      driver_ptr = reinterpret_cast<DriverType*>(cuda_instance->scratch_functor(sizeof(DriverType)));
+      cudaMemcpyAsync(driver_ptr,&driver, sizeof(DriverType), cudaMemcpyDefault, cuda_instance->m_stream);
+
+      // Invoke the driver function on the device
+      cuda_parallel_launch_global_memory
+        < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >
+          <<< grid , block , shmem , cuda_instance->m_stream >>>( driver_ptr );
+
+#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
+      CUDA_SAFE_CALL( cudaGetLastError() );
+      Kokkos::Cuda().fence();
+#endif
+    }
+  }
+  static cudaFuncAttributes get_cuda_func_attributes() {
+    cudaFuncAttributes attr;
+    cudaFuncGetAttributes(&attr,cuda_parallel_launch_global_memory
+            < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >);
+    return attr;
+  }
+
+};
+
+template < class DriverType>
+struct CudaParallelLaunch< DriverType
+                         , Kokkos::LaunchBounds<0,0>
+                         , Experimental::CudaLaunchMechanism::GlobalMemory >
+{
+  inline
+  CudaParallelLaunch( const DriverType & driver
+                    , const dim3       & grid
+                    , const dim3       & block
+                    , const int          shmem
+                    , CudaInternal* cuda_instance
+                    , const bool prefer_shmem)
+  {
+    if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) {
+
+      if ( cuda_instance->m_maxShmemPerBlock < shmem ) {
+        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
+      }
+      #ifndef KOKKOS_ARCH_KEPLER
+      // On Kepler the L1 has no benefit since it doesn't cache reads
+      else {
+        CUDA_SAFE_CALL(
+          cudaFuncSetCacheConfig
+            ( cuda_parallel_launch_global_memory< DriverType >
+            , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 )
+            ) );
+      }
+      #endif
+
+      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
+
+      DriverType* driver_ptr = NULL;
+      driver_ptr = reinterpret_cast<DriverType*>(cuda_instance->scratch_functor(sizeof(DriverType)));
+      cudaMemcpyAsync(driver_ptr,&driver, sizeof(DriverType), cudaMemcpyDefault, cuda_instance->m_stream);
+
+      cuda_parallel_launch_global_memory< DriverType >
+          <<< grid , block , shmem , cuda_instance->m_stream >>>( driver_ptr );
+
+#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
+      CUDA_SAFE_CALL( cudaGetLastError() );
+      Kokkos::Cuda().fence();
+#endif
+    }
+  }
+
+  static cudaFuncAttributes get_cuda_func_attributes() {
+    cudaFuncAttributes attr;
+    cudaFuncGetAttributes(&attr,cuda_parallel_launch_global_memory
+            < DriverType >);
+    return attr;
+  }
+};
+//----------------------------------------------------------------------------
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* defined( __CUDACC__ ) */
+#endif /* defined( KOKKOS_ENABLE_CUDA ) */
+#endif /* #ifndef KOKKOS_CUDAEXEC_HPP */
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
index 665d0732a7..c05fbcc6c1 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
@@ -55,9 +55,9 @@
 #include <utility>
 #include <Kokkos_Parallel.hpp>
 
-#include <Cuda/Kokkos_CudaExec.hpp>
+#include <Cuda/Kokkos_Cuda_KernelLaunch.hpp>
 #include <Cuda/Kokkos_Cuda_ReduceScan.hpp>
-#include <Cuda/Kokkos_Cuda_Internal.hpp>
+#include <Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp>
 #include <Cuda/Kokkos_Cuda_Locks.hpp>
 #include <Kokkos_Vectorization.hpp>
 #include <Cuda/Kokkos_Cuda_Version_9_8_Compatibility.hpp>
@@ -73,6 +73,9 @@
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
+
+extern bool show_warnings() noexcept;
+
 namespace Impl {
 
 template< class ... Properties >
@@ -85,10 +88,14 @@ public:
 
   typedef PolicyTraits<Properties ... > traits;
 
+  template< class ExecSpace, class ... OtherProperties >
+  friend class TeamPolicyInternal;
+
 private:
 
   enum { MAX_WARP = 8 };
 
+  typename traits::execution_space m_space;
   int m_league_size ;
   int m_team_size ;
   int m_vector_length ;
@@ -101,6 +108,19 @@ public:
   //! Execution space of this execution policy
   typedef Kokkos::Cuda  execution_space ;
 
+  template<class ... OtherProperties>
+  TeamPolicyInternal( const TeamPolicyInternal<OtherProperties...>& p ) {
+    m_league_size = p.m_league_size;
+    m_team_size = p.m_team_size;
+    m_vector_length = p.m_vector_length;
+    m_team_scratch_size[0] = p.m_team_scratch_size[0];
+    m_team_scratch_size[1] = p.m_team_scratch_size[1];
+    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
+    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
+    m_chunk_size = p.m_chunk_size;
+    m_space = p.m_space;
+  }
+
   TeamPolicyInternal& operator = (const TeamPolicyInternal& p) {
     m_league_size = p.m_league_size;
     m_team_size = p.m_team_size;
@@ -110,6 +130,7 @@ public:
     m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
     m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
     m_chunk_size = p.m_chunk_size;
+    m_space = p.m_space;
     return *this;
   }
 
@@ -117,7 +138,7 @@ public:
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
   template< class FunctorType >
-  inline static
+  static inline
   int team_size_max( const FunctorType & functor )
     {
       int n = MAX_WARP * Impl::CudaTraits::WarpSize ;
@@ -128,7 +149,7 @@ public:
           /* for team   reduce */ + ( n + 2 ) * sizeof(double)
           /* for team   shared */ + Impl::FunctorTeamShmemSize< FunctorType >::value( functor , n );
 
-        if ( shmem_size < Impl::CudaTraits::SharedMemoryCapacity ) break ;
+        if ( shmem_size < typename traits::execution_space().impl_internal_space_instance()->m_maxShmemPerBlock ) break ;
       }
 
       return n ;
@@ -138,7 +159,10 @@ public:
   template<class FunctorType>
   int team_size_max( const FunctorType& f, const ParallelForTag& ) const {
     typedef Impl::ParallelFor< FunctorType , TeamPolicy<Properties...> > closure_type;
-    int block_size = Kokkos::Impl::cuda_get_max_block_size< closure_type, typename traits::launch_bounds >( f ,(size_t) vector_length(),
+    cudaFuncAttributes attr = CudaParallelLaunch< closure_type, typename traits::launch_bounds >::
+        get_cuda_func_attributes();
+    int block_size = Kokkos::Impl::cuda_get_max_block_size< FunctorType, typename traits::launch_bounds >( 
+        space().impl_internal_space_instance(),attr,f ,(size_t) vector_length(),
         (size_t) team_scratch_size(0) + 2*sizeof(double), (size_t) thread_scratch_size(0) + sizeof(double) );
     return block_size/vector_length();
   }
@@ -150,7 +174,10 @@ public:
     typedef Impl::ParallelReduce< FunctorType , TeamPolicy<Properties...>, reducer_type > closure_type;
     typedef Impl::FunctorValueTraits< FunctorType , typename traits::work_tag > functor_value_traits;
 
-    int block_size = Kokkos::Impl::cuda_get_max_block_size< closure_type, typename traits::launch_bounds >( f ,(size_t) vector_length(),
+    cudaFuncAttributes attr = CudaParallelLaunch< closure_type, typename traits::launch_bounds >::
+        get_cuda_func_attributes();
+    int block_size = Kokkos::Impl::cuda_get_max_block_size< FunctorType, typename traits::launch_bounds >( 
+        space().impl_internal_space_instance(),attr,f ,(size_t) vector_length(),
         (size_t) team_scratch_size(0) + 2*sizeof(double), (size_t) thread_scratch_size(0) + sizeof(double) +
                                                           ((functor_value_traits::StaticValueSize!=0)?0:functor_value_traits::value_size( f )));
 
@@ -178,7 +205,11 @@ public:
   template<class FunctorType>
   int team_size_recommended( const FunctorType& f, const ParallelForTag& ) const {
     typedef Impl::ParallelFor< FunctorType , TeamPolicy<Properties...> > closure_type;
-    int block_size = Kokkos::Impl::cuda_get_opt_block_size< closure_type, typename traits::launch_bounds >( f ,(size_t) vector_length(),
+    cudaFuncAttributes attr = CudaParallelLaunch< closure_type, typename traits::launch_bounds >::
+        get_cuda_func_attributes();
+    const int block_size = Kokkos::Impl::cuda_get_opt_block_size< FunctorType, typename traits::launch_bounds>(
+        space().impl_internal_space_instance(),
+        attr, f , (size_t) vector_length(),
         (size_t) team_scratch_size(0) + 2*sizeof(double), (size_t) thread_scratch_size(0) + sizeof(double));
     return block_size/vector_length();
   }
@@ -190,10 +221,18 @@ public:
     typedef Impl::ParallelReduce< FunctorType , TeamPolicy<Properties...>, reducer_type > closure_type;
     typedef Impl::FunctorValueTraits< FunctorType , typename traits::work_tag > functor_value_traits;
 
-    int block_size = Kokkos::Impl::cuda_get_opt_block_size< closure_type, typename traits::launch_bounds >( f ,(size_t) vector_length(),
+    cudaFuncAttributes attr = CudaParallelLaunch< closure_type, typename traits::launch_bounds >::
+        get_cuda_func_attributes();
+    const int block_size = Kokkos::Impl::cuda_get_opt_block_size< FunctorType, typename traits::launch_bounds>(
+        space().impl_internal_space_instance(),
+        attr, f , (size_t) vector_length(),
         (size_t) team_scratch_size(0) + 2*sizeof(double), (size_t) thread_scratch_size(0) + sizeof(double) +
                                                           ((functor_value_traits::StaticValueSize!=0)?0:functor_value_traits::value_size( f )));
-    return block_size/vector_length();
+    // Currently we require Power-of-2 team size for reductions.
+    int p2 = 1;
+    while(p2<=block_size) p2*=2;
+    p2/=2;
+    return p2/vector_length();
   }
 
 
@@ -201,6 +240,25 @@ public:
   int vector_length_max()
     { return Impl::CudaTraits::WarpSize; }
 
+  inline static
+  int verify_requested_vector_length( int requested_vector_length ) {
+      int test_vector_length = std::min( requested_vector_length, vector_length_max() );
+
+      // Allow only power-of-two vector_length
+      if ( !(is_integral_power_of_two( test_vector_length ) ) ) {
+         int test_pow2 = 1;
+         for (int i = 0; i < 5; i++) {
+            test_pow2 = test_pow2 << 1;
+            if (test_pow2 > test_vector_length) {
+               break;
+            }
+         }
+         test_vector_length = test_pow2 >> 1;
+      }
+
+      return test_vector_length;
+  }
+
   inline static
   int scratch_size_max(int level)
     { return (level==0?
@@ -224,9 +282,14 @@ public:
     return m_thread_scratch_size[level];
   }
 
+  inline typename traits::execution_space space() const {
+    return m_space;
+  }
+
   TeamPolicyInternal()
-    : m_league_size( 0 )
-    , m_team_size( 0 )
+    : m_space(typename traits::execution_space())
+    , m_league_size( 0 )
+    , m_team_size( -1 )
     , m_vector_length( 0 )
     , m_team_scratch_size {0,0}
     , m_thread_scratch_size {0,0}
@@ -234,22 +297,18 @@ public:
    {}
 
   /** \brief  Specify league size, request team size */
-  TeamPolicyInternal( execution_space &
+  TeamPolicyInternal( const execution_space space_
             , int league_size_
             , int team_size_request
             , int vector_length_request = 1 )
-    : m_league_size( league_size_ )
+    : m_space( space_ )
+    , m_league_size( league_size_ )
     , m_team_size( team_size_request )
-    , m_vector_length( vector_length_request )
+    , m_vector_length( verify_requested_vector_length(vector_length_request) )
     , m_team_scratch_size {0,0}
     , m_thread_scratch_size {0,0}
     , m_chunk_size ( 32 )
     {
-      // Allow only power-of-two vector_length
-      if ( ! Kokkos::Impl::is_integral_power_of_two( vector_length_request ) ) {
-        Impl::throw_runtime_exception( "Requested non-power-of-two vector length for TeamPolicy.");
-      }
-
       // Make sure league size is permissable
       if(league_size_ >= int(Impl::cuda_internal_maximum_grid_count()))
         Impl::throw_runtime_exception( "Requested too large league_size for TeamPolicy on Cuda execution space.");
@@ -261,22 +320,18 @@ public:
     }
 
   /** \brief  Specify league size, request team size */
-  TeamPolicyInternal( execution_space &
+  TeamPolicyInternal( const execution_space space_
             , int league_size_
             , const Kokkos::AUTO_t & /* team_size_request */
             , int vector_length_request = 1 )
-    : m_league_size( league_size_ )
+    : m_space( space_ )
+    , m_league_size( league_size_ )
     , m_team_size( -1 )
-    , m_vector_length( vector_length_request )
+    , m_vector_length( verify_requested_vector_length(vector_length_request) )
     , m_team_scratch_size {0,0}
     , m_thread_scratch_size {0,0}
     , m_chunk_size ( 32 )
     {
-      // Allow only power-of-two vector_length
-      if ( ! Kokkos::Impl::is_integral_power_of_two( vector_length_request ) ) {
-        Impl::throw_runtime_exception( "Requested non-power-of-two vector length for TeamPolicy.");
-      }
-
       // Make sure league size is permissable
       if(league_size_ >= int(Impl::cuda_internal_maximum_grid_count()))
         Impl::throw_runtime_exception( "Requested too large league_size for TeamPolicy on Cuda execution space.");
@@ -285,18 +340,14 @@ public:
   TeamPolicyInternal( int league_size_
             , int team_size_request
             , int vector_length_request = 1 )
-    : m_league_size( league_size_ )
+    : m_space( typename traits::execution_space() )
+    , m_league_size( league_size_ )
     , m_team_size( team_size_request )
-    , m_vector_length ( vector_length_request )
+    , m_vector_length ( verify_requested_vector_length(vector_length_request) )
     , m_team_scratch_size {0,0}
     , m_thread_scratch_size {0,0}
     , m_chunk_size ( 32 )
     {
-      // Allow only power-of-two vector_length
-      if ( ! Kokkos::Impl::is_integral_power_of_two( vector_length_request ) ) {
-        Impl::throw_runtime_exception( "Requested non-power-of-two vector length for TeamPolicy.");
-      }
-
       // Make sure league size is permissable
       if(league_size_ >= int(Impl::cuda_internal_maximum_grid_count()))
         Impl::throw_runtime_exception( "Requested too large league_size for TeamPolicy on Cuda execution space.");
@@ -310,18 +361,14 @@ public:
   TeamPolicyInternal( int league_size_
             , const Kokkos::AUTO_t & /* team_size_request */
             , int vector_length_request = 1 )
-    : m_league_size( league_size_ )
+    : m_space( typename traits::execution_space() )
+    , m_league_size( league_size_ )
     , m_team_size( -1 )
-    , m_vector_length ( vector_length_request )
+    , m_vector_length ( verify_requested_vector_length(vector_length_request) )
     , m_team_scratch_size {0,0}
     , m_thread_scratch_size {0,0}
     , m_chunk_size ( 32 )
     {
-      // Allow only power-of-two vector_length
-      if ( ! Kokkos::Impl::is_integral_power_of_two( vector_length_request ) ) {
-        Impl::throw_runtime_exception( "Requested non-power-of-two vector length for TeamPolicy.");
-      }
-
       // Make sure league size is permissable
       if(league_size_ >= int(Impl::cuda_internal_maximum_grid_count()))
         Impl::throw_runtime_exception( "Requested too large league_size for TeamPolicy on Cuda execution space.");
@@ -431,9 +478,10 @@ class ParallelFor< FunctorType
                  , Kokkos::Cuda
                  >
 {
+public:
+  typedef Kokkos::RangePolicy< Traits ... > Policy;
 private:
 
-  typedef Kokkos::RangePolicy< Traits ... > Policy;
   typedef typename Policy::member_type  Member ;
   typedef typename Policy::work_tag     WorkTag ;
   typedef typename Policy::launch_bounds LaunchBounds ;
@@ -479,11 +527,17 @@ public:
   void execute() const
     {
       const typename Policy::index_type nwork = m_policy.end() - m_policy.begin();
-      const int block_size = Kokkos::Impl::cuda_get_opt_block_size< ParallelFor, LaunchBounds>( m_functor , 1, 0 , 0 );
-      const dim3 block(  1 , block_size , 1);
-      const dim3 grid( std::min( typename Policy::index_type(( nwork + block.y - 1 ) / block.y) , typename Policy::index_type(cuda_internal_maximum_grid_count()) ) , 1 , 1);
 
-      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+      cudaFuncAttributes attr = CudaParallelLaunch< ParallelFor, LaunchBounds >::
+          get_cuda_func_attributes();
+      const int block_size = Kokkos::Impl::cuda_get_opt_block_size< FunctorType, LaunchBounds>(
+          m_policy.space().impl_internal_space_instance(),
+          attr, m_functor , 1, 0 , 0 );
+      const dim3 block(  1 , block_size , 1);
+      const dim3 grid( std::min( typename Policy::index_type(( nwork + block.y - 1 ) / block.y) ,
+                       typename Policy::index_type(cuda_internal_maximum_grid_count()) ) , 1 , 1);
+
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_policy.space().impl_internal_space_instance() , false );
     }
 
   ParallelFor( const FunctorType  & arg_functor ,
@@ -491,6 +545,7 @@ public:
     : m_functor( arg_functor )
     , m_policy(  arg_policy )
     { }
+
 };
 
 
@@ -501,8 +556,9 @@ class ParallelFor< FunctorType
                  , Kokkos::Cuda
                  >
 {
-private:
+public:
   typedef Kokkos::MDRangePolicy< Traits ...  > Policy ;
+private:
   using RP = Policy;
   typedef typename Policy::array_index_type array_index_type;
   typedef typename Policy::index_type index_type;
@@ -526,7 +582,7 @@ public:
   void execute() const
   {
     if(m_rp.m_num_tiles==0) return;
-    const array_index_type maxblocks = static_cast<array_index_type>(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+    const array_index_type maxblocks = static_cast<array_index_type>(m_rp.space().impl_internal_space_instance()->m_maxBlock);
     if ( RP::rank == 2 )
     {
       const dim3 block( m_rp.m_tile[0] , m_rp.m_tile[1] , 1);
@@ -535,7 +591,7 @@ public:
           , std::min( ( m_rp.m_upper[1] - m_rp.m_lower[1] + block.y - 1 ) / block.y , maxblocks )
           , 1
           );
-      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false );
     }
     else if ( RP::rank == 3 )
     {
@@ -545,7 +601,7 @@ public:
         , std::min( ( m_rp.m_upper[1] - m_rp.m_lower[1] + block.y - 1 ) / block.y , maxblocks )
         , std::min( ( m_rp.m_upper[2] - m_rp.m_lower[2] + block.z - 1 ) / block.z , maxblocks )
         );
-      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false );
     }
     else if ( RP::rank == 4 )
     {
@@ -557,7 +613,7 @@ public:
         , std::min( ( m_rp.m_upper[2] - m_rp.m_lower[2] + block.y - 1 ) / block.y , maxblocks )
         , std::min( ( m_rp.m_upper[3] - m_rp.m_lower[3] + block.z - 1 ) / block.z , maxblocks )
         );
-      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false );
     }
     else if ( RP::rank == 5 )
     {
@@ -570,7 +626,7 @@ public:
                   , static_cast<index_type>(maxblocks) )
         , std::min( ( m_rp.m_upper[4] - m_rp.m_lower[4] + block.z - 1 ) / block.z , maxblocks )
         );
-      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false );
     }
     else if ( RP::rank == 6 )
     {
@@ -584,7 +640,7 @@ public:
         , std::min( static_cast<index_type>( m_rp.m_tile_end[4] * m_rp.m_tile_end[5] )
                   , static_cast<index_type>(maxblocks) )
         );
-      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false );
     }
     else
     {
@@ -609,9 +665,10 @@ class ParallelFor< FunctorType
                  , Kokkos::Cuda
                  >
 {
+public:
+  typedef TeamPolicyInternal< Kokkos::Cuda , Properties ... >   Policy ;
 private:
 
-  typedef TeamPolicyInternal< Kokkos::Cuda , Properties ... >   Policy ;
   typedef typename Policy::member_type  Member ;
   typedef typename Policy::work_tag     WorkTag ;
   typedef typename Policy::launch_bounds  LaunchBounds ;
@@ -631,13 +688,14 @@ private:
   //
 
   const FunctorType  m_functor ;
+  const Policy       m_policy ;
   const size_type    m_league_size ;
-  const size_type    m_team_size ;
+  int    m_team_size ;
   const size_type    m_vector_size ;
-  const int m_shmem_begin ;
-  const int m_shmem_size ;
+  int m_shmem_begin ;
+  int m_shmem_size ;
   void*              m_scratch_ptr[2] ;
-  const int m_scratch_size[2] ;
+  int m_scratch_size[2] ;
 
   template< class TagType >
   __device__ inline
@@ -705,7 +763,7 @@ public:
       const dim3 grid( int(m_league_size) , 1 , 1 );
       const dim3 block( int(m_vector_size) , int(m_team_size) , 1 );
 
-      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this, grid, block, shmem_size_total ); // copy to device and execute
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this, grid, block, shmem_size_total, m_policy.space().impl_internal_space_instance() , true ); // copy to device and execute
 
     }
 
@@ -713,26 +771,37 @@ public:
              , const Policy       & arg_policy
              )
     : m_functor( arg_functor )
+    , m_policy( arg_policy )
     , m_league_size( arg_policy.league_size() )
-    , m_team_size( 0 <= arg_policy.team_size() ? arg_policy.team_size() :
-        Kokkos::Impl::cuda_get_opt_block_size< ParallelFor, LaunchBounds >( arg_functor , arg_policy.vector_length(), arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / arg_policy.vector_length() )
+    , m_team_size( arg_policy.team_size() )
     , m_vector_size( arg_policy.vector_length() )
-    , m_shmem_begin( sizeof(double) * ( m_team_size + 2 ) )
-    , m_shmem_size( arg_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( m_functor , m_team_size ) )
-    , m_scratch_ptr{NULL,NULL}
-    , m_scratch_size{arg_policy.scratch_size(0,m_team_size),arg_policy.scratch_size(1,m_team_size)}
     {
+      cudaFuncAttributes attr = CudaParallelLaunch< ParallelFor, LaunchBounds >::
+          get_cuda_func_attributes();
+      m_team_size = m_team_size>=0?m_team_size:Kokkos::Impl::cuda_get_opt_block_size< FunctorType, LaunchBounds>(
+        m_policy.space().impl_internal_space_instance(),
+        attr, m_functor , m_vector_size,
+        m_policy.team_scratch_size(0), m_policy.thread_scratch_size(0) )/m_vector_size;
+
+      m_shmem_begin = ( sizeof(double) * ( m_team_size + 2 ) );
+      m_shmem_size = ( m_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( m_functor , m_team_size ) );
+      m_scratch_size[0] = m_policy.scratch_size(0,m_team_size);
+      m_scratch_size[1] = m_policy.scratch_size(1,m_team_size);
+
       // Functor's reduce memory, team scan memory, and team shared memory depend upon team size.
-      m_scratch_ptr[1] = cuda_resize_scratch_space(m_scratch_size[1]*(Cuda::concurrency()/(m_team_size*m_vector_size)));
+      m_scratch_ptr[0] = NULL;
+      m_scratch_ptr[1] = m_team_size<=0?NULL:cuda_resize_scratch_space(static_cast<ptrdiff_t>(m_scratch_size[1])*static_cast<ptrdiff_t>(Cuda::concurrency()/(m_team_size*m_vector_size)));
 
       const int shmem_size_total = m_shmem_begin + m_shmem_size ;
-      if ( CudaTraits::SharedMemoryCapacity < shmem_size_total ) {
+      if ( m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size_total ) {
+        printf("%i %i\n",m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock,shmem_size_total);
         Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelFor< Cuda > insufficient shared memory"));
       }
 
       if ( int(m_team_size) >
-           int(Kokkos::Impl::cuda_get_max_block_size< ParallelFor, LaunchBounds >
-                 ( arg_functor , arg_policy.vector_length(), arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / arg_policy.vector_length())) {
+           int(Kokkos::Impl::cuda_get_max_block_size< FunctorType, LaunchBounds >
+                 ( m_policy.space().impl_internal_space_instance(),
+        attr, arg_functor , arg_policy.vector_length(), arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / arg_policy.vector_length())) {
         Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelFor< Cuda > requested too large team size."));
       }
     }
@@ -754,9 +823,10 @@ class ParallelReduce< FunctorType
                     , Kokkos::Cuda
                     >
 {
+public:
+  typedef Kokkos::RangePolicy< Traits ... >         Policy ;
 private:
 
-  typedef Kokkos::RangePolicy< Traits ... >         Policy ;
 
   typedef typename Policy::WorkRange    WorkRange ;
   typedef typename Policy::work_tag     WorkTag ;
@@ -897,11 +967,16 @@ public:
    }*/
 
   // Determine block size constrained by shared memory:
-  static inline
+  inline
   unsigned local_block_size( const FunctorType & f )
     {
       unsigned n = CudaTraits::WarpSize * 8 ;
-      while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( f , n ) ) { n >>= 1 ; }
+      int shmem_size = cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( f , n );
+      while ( (n && (m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size)) ||
+          (n > static_cast<unsigned>(Kokkos::Impl::cuda_get_max_block_size< ParallelReduce, LaunchBounds>( f , 1, shmem_size , 0 )))) {
+        n >>= 1 ;
+        shmem_size = cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( f , n );
+      }
       return n ;
     }
 
@@ -912,9 +987,9 @@ public:
       if ( nwork ) {
         const int block_size = local_block_size( m_functor );
 
-        m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_size /* block_size == max block_count */ );
-        m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) );
-        m_unified_space = cuda_internal_scratch_unified( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) );
+        m_scratch_space = cuda_internal_scratch_space( m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_size /* block_size == max block_count */ );
+        m_scratch_flags = cuda_internal_scratch_flags( m_policy.space(), sizeof(size_type) );
+        m_unified_space = cuda_internal_scratch_unified( m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) );
 
         // REQUIRED ( 1 , N , 1 )
         const dim3 block( 1 , block_size , 1 );
@@ -923,10 +998,10 @@ public:
 
       const int shmem = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( m_functor , block.y );
 
-      CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
+      CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute
 
       if(!m_result_ptr_device_accessible) {
-        Cuda::fence();
+        Cuda().fence();
 
         if ( m_result_ptr ) {
           if ( m_unified_space ) {
@@ -987,9 +1062,10 @@ class ParallelReduce< FunctorType
                     , Kokkos::Cuda
                     >
 {
+public:
+  typedef Kokkos::MDRangePolicy< Traits ... > Policy ;
 private:
 
-  typedef Kokkos::MDRangePolicy< Traits ... > Policy ;
   typedef typename Policy::array_index_type                 array_index_type;
   typedef typename Policy::index_type                       index_type;
 
@@ -1121,11 +1197,16 @@ public:
    }
 */
   // Determine block size constrained by shared memory:
-  static inline
+  inline
   unsigned local_block_size( const FunctorType & f )
     {
       unsigned n = CudaTraits::WarpSize * 8 ;
-      while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( f , n ) ) { n >>= 1 ; }
+      int shmem_size = cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( f , n );
+      while ( (n && (m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size)) ||
+          (n > static_cast<unsigned>(Kokkos::Impl::cuda_get_max_block_size< ParallelReduce, LaunchBounds>( f , 1, shmem_size , 0 )))) {
+        n >>= 1 ;
+        shmem_size = cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( f , n );
+      }
       return n ;
     }
 
@@ -1144,9 +1225,9 @@ public:
         block_size = (block_size > suggested_blocksize) ? block_size : suggested_blocksize ; //Note: block_size must be less than or equal to 512
 
 
-        m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_size /* block_size == max block_count */ );
-        m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) );
-        m_unified_space = cuda_internal_scratch_unified( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) );
+        m_scratch_space = cuda_internal_scratch_space( m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_size /* block_size == max block_count */ );
+        m_scratch_flags = cuda_internal_scratch_flags( m_policy.space(), sizeof(size_type) );
+        m_unified_space = cuda_internal_scratch_unified( m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) );
 
         // REQUIRED ( 1 , N , 1 )
         const dim3 block( 1 , block_size , 1 );
@@ -1155,10 +1236,10 @@ public:
 
       const int shmem = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( m_functor , block.y );
 
-      CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
+      CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute
 
       if(!m_result_ptr_device_accessible) {
-        Cuda::fence();
+        Cuda().fence();
 
         if ( m_result_ptr ) {
           if ( m_unified_space ) {
@@ -1213,8 +1294,6 @@ public:
 
 //----------------------------------------------------------------------------
 
-#if 1
-
 template< class FunctorType , class ReducerType, class ... Properties >
 class ParallelReduce< FunctorType
                     , Kokkos::TeamPolicy< Properties ... >
@@ -1222,9 +1301,10 @@ class ParallelReduce< FunctorType
                     , Kokkos::Cuda
                     >
 {
+public:
+  typedef TeamPolicyInternal< Kokkos::Cuda, Properties ... >  Policy ;
 private:
 
-  typedef TeamPolicyInternal< Kokkos::Cuda, Properties ... >  Policy ;
   typedef typename Policy::member_type  Member ;
   typedef typename Policy::work_tag     WorkTag ;
   typedef typename Policy::launch_bounds     LaunchBounds ;
@@ -1261,6 +1341,7 @@ private:
   //
 
   const FunctorType   m_functor ;
+  const Policy        m_policy ;
   const ReducerType   m_reducer ;
   const pointer_type  m_result_ptr ;
   const bool          m_result_ptr_device_accessible ;
@@ -1273,7 +1354,7 @@ private:
   void*               m_scratch_ptr[2] ;
   int                 m_scratch_size[2] ;
   const size_type     m_league_size ;
-  const size_type     m_team_size ;
+  int                 m_team_size ;
   const size_type     m_vector_size ;
 
   template< class TagType >
@@ -1412,20 +1493,20 @@ public:
       const int nwork = m_league_size * m_team_size ;
       if ( nwork ) {
         const int block_count = UseShflReduction? std::min( m_league_size , size_type(1024*32) )
-          :std::min( m_league_size , m_team_size );
+          :std::min( int(m_league_size) , m_team_size );
 
-        m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_count );
-        m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) );
-        m_unified_space = cuda_internal_scratch_unified( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) );
+        m_scratch_space = cuda_internal_scratch_space(m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_count );
+        m_scratch_flags = cuda_internal_scratch_flags(m_policy.space(), sizeof(size_type) );
+        m_unified_space = cuda_internal_scratch_unified( m_policy.space(),ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) );
 
         const dim3 block( m_vector_size , m_team_size , 1 );
         const dim3 grid( block_count , 1 , 1 );
         const int shmem_size_total = m_team_begin + m_shmem_begin + m_shmem_size ;
 
-        CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem_size_total ); // copy to device and execute
+        CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem_size_total , m_policy.space().impl_internal_space_instance() , true ); // copy to device and execute
 
         if(!m_result_ptr_device_accessible) {
-          Cuda::fence();
+          Cuda().fence();
 
           if ( m_result_ptr ) {
             if ( m_unified_space ) {
@@ -1454,6 +1535,7 @@ public:
                                    Kokkos::is_view< ViewType >::value
                                 ,void*>::type = NULL)
   : m_functor( arg_functor )
+  , m_policy ( arg_policy )
   , m_reducer( InvalidType() )
   , m_result_ptr( arg_result.data() )
   , m_result_ptr_device_accessible(MemorySpaceAccess< Kokkos::CudaSpace , typename ViewType::memory_space>::accessible )
@@ -1464,35 +1546,30 @@ public:
   , m_shmem_begin( 0 )
   , m_shmem_size( 0 )
   , m_scratch_ptr{NULL,NULL}
-  , m_scratch_size{
-    arg_policy.scratch_size(0,( 0 <= arg_policy.team_size() ? arg_policy.team_size() :
-        Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds >( arg_functor , arg_policy.vector_length(),
-                                                                 arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) /
-                                                                 arg_policy.vector_length() )
-    ), arg_policy.scratch_size(1,( 0 <= arg_policy.team_size() ? arg_policy.team_size() :
-        Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds >( arg_functor , arg_policy.vector_length(),
-                                                                 arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) /
-                                                                 arg_policy.vector_length() )
-        )}
   , m_league_size( arg_policy.league_size() )
-  , m_team_size( 0 <= arg_policy.team_size() ? arg_policy.team_size() :
-      Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds >( arg_functor , arg_policy.vector_length(),
-                                                               arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) /
-                                                               arg_policy.vector_length() )
+  , m_team_size( arg_policy.team_size() )
   , m_vector_size( arg_policy.vector_length() )
   {
+    cudaFuncAttributes attr = CudaParallelLaunch< ParallelReduce, LaunchBounds >::
+        get_cuda_func_attributes();
+    m_team_size = m_team_size>=0?m_team_size:
+        Kokkos::Impl::cuda_get_opt_block_size< FunctorType, LaunchBounds>(
+      m_policy.space().impl_internal_space_instance(),
+      attr, m_functor , m_vector_size,
+      m_policy.team_scratch_size(0), m_policy.thread_scratch_size(0) )/m_vector_size;
+
     // Return Init value if the number of worksets is zero
-    if( arg_policy.league_size() == 0) {
+    if( m_league_size*m_team_size == 0) {
       ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , arg_result.data() );
       return ;
     }
 
     m_team_begin = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( arg_functor , m_team_size );
     m_shmem_begin = sizeof(double) * ( m_team_size + 2 );
-    m_shmem_size = arg_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , m_team_size );
-    m_scratch_ptr[1] = cuda_resize_scratch_space(static_cast<std::int64_t>(m_scratch_size[1])*(static_cast<std::int64_t>(Cuda::concurrency()/(m_team_size*m_vector_size))));
+    m_shmem_size = m_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , m_team_size );
     m_scratch_size[0] = m_shmem_size;
-    m_scratch_size[1] = arg_policy.scratch_size(1,m_team_size);
+    m_scratch_size[1] = m_policy.scratch_size(1,m_team_size);
+    m_scratch_ptr[1] = m_team_size<=0?NULL:cuda_resize_scratch_space(static_cast<std::int64_t>(m_scratch_size[1])*(static_cast<std::int64_t>(Cuda::concurrency()/(m_team_size*m_vector_size))));
 
     // The global parallel_reduce does not support vector_length other than 1 at the moment
     if( (arg_policy.vector_length() > 1) && !UseShflReduction )
@@ -1509,7 +1586,7 @@ public:
       Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelReduce< Cuda > bad team size"));
     }
 
-    if ( CudaTraits::SharedMemoryCapacity < shmem_size_total ) {
+    if ( m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size_total ) {
       Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelReduce< Cuda > requested too much L0 scratch memory"));
     }
 
@@ -1523,6 +1600,7 @@ public:
                 , const Policy       & arg_policy
                 , const ReducerType & reducer)
   : m_functor( arg_functor )
+  , m_policy( arg_policy )
   , m_reducer( reducer )
   , m_result_ptr( reducer.view().data() )
   , m_result_ptr_device_accessible(MemorySpaceAccess< Kokkos::CudaSpace , typename ReducerType::result_view_type::memory_space>::accessible )
@@ -1534,12 +1612,17 @@ public:
   , m_shmem_size( 0 )
   , m_scratch_ptr{NULL,NULL}
   , m_league_size( arg_policy.league_size() )
-  , m_team_size( 0 <= arg_policy.team_size() ? arg_policy.team_size() :
-      Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds >( arg_functor , arg_policy.vector_length(),
-                                                               arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) /
-      arg_policy.vector_length() )
+  , m_team_size( arg_policy.team_size() )
   , m_vector_size( arg_policy.vector_length() )
   {
+    cudaFuncAttributes attr = CudaParallelLaunch< ParallelReduce, LaunchBounds >::
+        get_cuda_func_attributes();
+    m_team_size = m_team_size>=0?m_team_size:
+        Kokkos::Impl::cuda_get_opt_block_size< FunctorType, LaunchBounds>(
+      m_policy.space().impl_internal_space_instance(),
+      attr, m_functor , m_vector_size,
+      m_policy.team_scratch_size(0), m_policy.thread_scratch_size(0) )/m_vector_size;
+
     // Return Init value if the number of worksets is zero
     if( arg_policy.league_size() == 0) {
       ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , m_result_ptr );
@@ -1548,10 +1631,10 @@ public:
 
     m_team_begin = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( arg_functor , m_team_size );
     m_shmem_begin = sizeof(double) * ( m_team_size + 2 );
-    m_shmem_size = arg_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , m_team_size );
-    m_scratch_ptr[1] = cuda_resize_scratch_space(m_scratch_size[1]*(Cuda::concurrency()/(m_team_size*m_vector_size)));
+    m_shmem_size = m_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , m_team_size );
     m_scratch_size[0] = m_shmem_size;
-    m_scratch_size[1] = arg_policy.scratch_size(1,m_team_size);
+    m_scratch_size[1] = m_policy.scratch_size(1,m_team_size);
+    m_scratch_ptr[1] = m_team_size<=0?NULL:cuda_resize_scratch_space(static_cast<ptrdiff_t>(m_scratch_size[1])*static_cast<ptrdiff_t>(Cuda::concurrency()/(m_team_size*m_vector_size)));
 
     // The global parallel_reduce does not support vector_length other than 1 at the moment
     if( (arg_policy.vector_length() > 1) && !UseShflReduction )
@@ -1565,7 +1648,7 @@ public:
     const int shmem_size_total = m_team_begin + m_shmem_begin + m_shmem_size ;
 
     if ( (! Kokkos::Impl::is_integral_power_of_two( m_team_size )  && !UseShflReduction ) ||
-         CudaTraits::SharedMemoryCapacity < shmem_size_total ) {
+         m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size_total ) {
       Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelReduce< Cuda > bad team size"));
     }
     if ( int(m_team_size) > arg_policy.team_size_max(m_functor,ParallelReduceTag()) ) {
@@ -1575,365 +1658,6 @@ public:
   }
 };
 
-//----------------------------------------------------------------------------
-#else
-//----------------------------------------------------------------------------
-
-template< class FunctorType , class ReducerType, class ... Properties >
-class ParallelReduce< FunctorType
-                    , Kokkos::TeamPolicy< Properties ... >
-                    , ReducerType
-                    , Kokkos::Cuda
-                    >
-{
-private:
-
-  enum : int { align_scratch_value = 0x0100 /* 256 */ };
-  enum : int { align_scratch_mask  = align_scratch_value - 1 };
-
-  KOKKOS_INLINE_FUNCTION static constexpr
-  int align_scratch( const int n )
-    {
-      return ( n & align_scratch_mask )
-             ? n + align_scratch_value - ( n & align_scratch_mask ) : n ;
-    }
-
-  //----------------------------------------
-  // Reducer does not wrap a functor
-  template< class R = ReducerType , class F = void >
-  struct reducer_type : public R {
-
-    template< class S >
-    using rebind = reducer_type< typename R::rebind<S> , void > ;
-
-    KOKKOS_INLINE_FUNCTION
-    reducer_type( FunctorType const *
-                , ReducerType const * arg_reducer
-                , typename R::value_type * arg_value )
-      : R( *arg_reducer , arg_value ) {}
-  };
-
-  // Reducer does wrap a functor
-  template< class R >
-  struct reducer_type< R , FunctorType > : public R {
-
-    template< class S >
-    using rebind = reducer_type< typename R::rebind<S> , FunctorType > ;
-
-    KOKKOS_INLINE_FUNCTION
-    reducer_type( FunctorType const * arg_functor
-                , ReducerType const *
-                , typename R::value_type * arg_value )
-      : R( arg_functor , arg_value ) {}
-  };
-
-  //----------------------------------------
-
-  typedef TeamPolicyInternal< Kokkos::Cuda, Properties ... >  Policy ;
-  typedef CudaTeamMember                           Member ;
-  typedef typename Policy::work_tag                WorkTag ;
-  typedef typename reducer_type<>::pointer_type    pointer_type ;
-  typedef typename reducer_type<>::reference_type  reference_type ;
-  typedef typename reducer_type<>::value_type      value_type ;
-  typedef typename Policy::launch_bounds           LaunchBounds ;
-
-  typedef Kokkos::Impl::FunctorAnalysis
-    < Kokkos::Impl::FunctorPatternInterface::REDUCE
-    , Policy
-    , FunctorType
-    > Analysis ;
-
-public:
-
-  typedef FunctorType      functor_type ;
-  typedef Cuda::size_type  size_type ;
-
-private:
-
-  const FunctorType     m_functor ;
-  const reducer_type<>  m_reducer ;
-  size_type *           m_scratch_space ;
-  size_type *           m_unified_space ;
-  size_type             m_team_begin ;
-  size_type             m_shmem_begin ;
-  size_type             m_shmem_size ;
-  void*                 m_scratch_ptr[2] ;
-  int                   m_scratch_size[2] ;
-  const size_type       m_league_size ;
-  const size_type       m_team_size ;
-  const size_type       m_vector_size ;
-
-  template< class TagType >
-  __device__ inline
-  typename std::enable_if< std::is_same< TagType , void >::value >::type
-  exec_team( const Member & member , reference_type update ) const
-    { m_functor( member , update ); }
-
-  template< class TagType >
-  __device__ inline
-  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
-  exec_team( const Member & member , reference_type update ) const
-    { m_functor( TagType() , member , update ); }
-
-
-public:
-
-  __device__ inline
-  void operator() () const
-    {
-      void * const shmem = kokkos_impl_cuda_shared_memory<char>();
-
-      const bool reduce_to_host =
-        std::is_same< typename reducer_type<>::memory_space
-                    , Kokkos::HostSpace >::value &&
-        m_reducer.data();
-
-      value_type value ;
-
-      typename reducer_type<>::rebind< CudaSpace >
-        reduce( & m_functor , & m_reducer , & value );
-
-      reduce.init( reduce.data() );
-
-      // Iterate this block through the league
-
-      for ( int league_rank = blockIdx.x
-          ; league_rank < m_league_size
-          ; league_rank += gridDim.x ) {
-
-        // Initialization of team member data:
-
-        const Member member
-          ( shmem
-          , m_shmem_team_begin
-          , m_shmem_team_size
-          , reinterpret_cast<char*>(m_scratch_space) + m_global_team_begin
-          , m_global_team_size
-          , league_rank
-          , m_league_size );
-
-        ParallelReduce::template
-          exec_team< WorkTag >( member , reduce.reference() );
-      }
-
-      if ( Member::global_reduce( reduce
-                                , m_scratch_space
-                                , reinterpret_cast<char*>(m_scratch_space)
-                                  + aligned_flag_size
-                                , shmem
-                                , m_shmem_size ) ) {
-
-        // Single thread with data in value
-
-        reduce.final( reduce.data() );
-
-        if ( reduce_to_host ) {
-          reducer.copy( m_unified_space , reduce.data() );
-        }
-      }
-    }
-
-
-  inline
-  void execute()
-    {
-      const bool reduce_to_host =
-        std::is_same< typename reducer_type<>::memory_space
-                    , Kokkos::HostSpace >::value &&
-        m_reducer.data();
-
-      const bool reduce_to_gpu =
-        std::is_same< typename reducer_type<>::memory_space
-                    , Kokkos::CudaSpace >::value &&
-        m_reducer.data();
-
-      if ( m_league_size && m_team_size ) {
-
-        const int value_size = Analysis::value_size( m_functor );
-
-        m_scratch_space = cuda_internal_scratch_space( m_scratch_size );
-        m_unified_space = cuda_internal_scratch_unified( value_size );
-
-        const dim3 block( m_vector_size , m_team_size , m_team_per_block );
-        const dim3 grid( m_league_size , 1 , 1 );
-        const int  shmem = m_shmem_team_begin + m_shmem_team_size ;
-
-        // copy to device and execute
-        CudaParallelLaunch<ParallelReduce,LaunchBounds>( *this, grid, block, shmem );
-
-        Cuda::fence();
-
-        if ( reduce_to_host ) {
-          m_reducer.copy( m_reducer.data() , pointer_type(m_unified_space) );
-        }
-      }
-      else if ( reduce_to_host ) {
-        m_reducer.init( m_reducer.data() );
-      }
-      else if ( reduce_to_gpu ) {
-        value_type tmp ;
-        m_reduce.init( & tmp );
-        cudaMemcpy( m_reduce.data() , & tmp , cudaMemcpyHostToDevice );
-      }
-    }
-
-
-  /**\brief  Set up parameters and allocations for kernel launch.
-   *
-   *  block = { vector_size , team_size , team_per_block }
-   *  grid  = { number_of_teams , 1 , 1 }
-   *
-   *  shmem = shared memory for:
-   *    [ team_reduce_buffer
-   *    , team_scratch_buffer_level_0 ]
-   *  reused by:
-   *    [ global_reduce_buffer ]
-   *
-   *  global_scratch for:
-   *    [ global_reduce_flag_buffer
-   *    , global_reduce_value_buffer
-   *    , team_scratch_buffer_level_1 * max_concurrent_team ]
-   */
-
-  ParallelReduce( FunctorType && arg_functor
-                , Policy      && arg_policy
-                , ReducerType const & arg_reducer
-                )
-  : m_functor( arg_functor )
-    // the input reducer may wrap the input functor so must
-    // generate a reducer bound to the copied functor.
-  , m_reducer( & m_functor , & arg_reducer , arg_reducer.data() )
-  , m_scratch_space( 0 )
-  , m_unified_space( 0 )
-  , m_team_begin( 0 )
-  , m_shmem_begin( 0 )
-  , m_shmem_size( 0 )
-  , m_scratch_ptr{NULL,NULL}
-  , m_league_size( arg_policy.league_size() )
-  , m_team_per_block( 0 )
-  , m_team_size( arg_policy.team_size() )
-  , m_vector_size( arg_policy.vector_length() )
-  {
-    if ( 0 == m_league_size ) return ;
-
-    const int value_size = Analysis::value_size( m_functor );
-
-    //----------------------------------------
-    // Vector length must be <= WarpSize and power of two
-
-    const bool ok_vector = m_vector_size < CudaTraits::WarpSize &&
-      Kokkos::Impl::is_integral_power_of_two( m_vector_size );
-
-    //----------------------------------------
-
-    if ( 0 == m_team_size ) {
-      // Team size is AUTO, use a whole block per team.
-      // Calculate block size using the occupance calculator.
-      // Occupancy calculator assumes whole block.
-
-      m_team_size =
-        Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds >
-          ( arg_functor
-          , arg_policy.vector_length()
-          , arg_policy.team_scratch_size(0)
-          , arg_policy.thread_scratch_size(0) / arg_policy.vector_length() );
-
-      m_team_per_block = 1 ;
-    }
-
-    //----------------------------------------
-    // How many CUDA threads per team.
-    // If more than a warp or multiple teams cannot exactly fill a warp
-    // then only one team per block.
-
-    const int team_threads = m_team_size * m_vector_size ;
-
-    if ( ( CudaTraits::WarpSize < team_threads ) ||
-         ( CudaTraits::WarpSize % team_threads ) ) {
-      m_team_per_block = 1 ;
-    }
-
-    //----------------------------------------
-    // How much team scratch shared memory determined from
-    // either the functor or the policy:
-
-    if ( CudaTraits::WarpSize < team_threads ) {
-      // Need inter-warp team reduction (collectives) shared memory
-      // Speculate an upper bound for the value size
-
-      m_shmem_team_begin =
-        align_scratch( CudaTraits::warp_count(team_threads) * sizeof(double) );
-    }
-
-    m_shmem_team_size = arg_policy.scratch_size(0,m_team_size);
-
-    if ( 0 == m_shmem_team_size ) {
-      m_shmem_team_size = Analysis::team_shmem_size( m_functor , m_team_size );
-    }
-
-    m_shmem_team_size = align_scratch( m_shmem_team_size );
-
-    // Can fit a team in a block:
-
-    const bool ok_shmem_team =
-      ( m_shmem_team_begin + m_shmem_team_size )
-      < CudaTraits::SharedMemoryCapacity ;
-
-    //----------------------------------------
-
-    if ( 0 == m_team_per_block ) {
-      // Potentially more than one team per block.
-      // Determine number of teams per block based upon
-      // how much team scratch can fit and exactly filling each warp.
-
-      const int team_per_warp = team_threads / CudaTraits::WarpSize ;
-
-      const int max_team_per_block =
-        Kokkos::Impl::CudaTraits::SharedMemoryCapacity
-        / shmem_team_scratch_size ;
-
-      for ( m_team_per_block = team_per_warp ;
-            m_team_per_block + team_per_warp < max_team_per_block ;
-            m_team_per_block += team_per_warp );
-    }
-
-    //----------------------------------------
-    // How much global reduce scratch shared memory.
-
-    int shmem_global_reduce_size = 8 * value_size ;
-
-    //----------------------------------------
-    // Global scratch memory requirements.
-
-    const int aligned_flag_size = align_scratch( sizeof(int) );
-
-    const int max_concurrent_block =
-      cuda_internal_maximum_concurrent_block_count();
-
-    // Reduce space has claim flag followed by vaue buffer
-    const int global_reduce_value_size =
-      max_concurrent_block *
-      ( aligned_flag_size + align_scratch( value_size ) );
-
-    // Scratch space has claim flag followed by scratch buffer
-    const int global_team_scratch_size =
-      max_concurrent_block * m_team_per_block *
-      ( aligned_flag_size +
-        align_scratch( arg_policy.scratch_size(1,m_team_size) / m_vector_size )
-      );
-
-    const int global_size = aligned_flag_size
-                          + global_reduce_value_size
-                          + global_team_scratch_size ;
-
-    m_global_reduce_begin = aligned_flag_size ;
-    m_global_team_begin   = m_global_reduce_begin + global_reduce_value_size ;
-    m_global_size         = m_global_team_begin + global_team_scratch_size ;
-  }
-};
-
-#endif
-
 } // namespace Impl
 } // namespace Kokkos
 
@@ -1949,9 +1673,9 @@ class ParallelScan< FunctorType
                   , Kokkos::Cuda
                   >
 {
-private:
-
+public:
   typedef Kokkos::RangePolicy< Traits ... >  Policy ;
+private:
   typedef typename Policy::member_type  Member ;
   typedef typename Policy::work_tag     WorkTag ;
   typedef typename Policy::WorkRange    WorkRange ;
@@ -2105,7 +1829,7 @@ public:
   }
 
   // Determine block size constrained by shared memory:
-  static inline
+  inline
   unsigned local_block_size( const FunctorType & f )
     {
       // blockDim.y must be power of two = 128 (4 warps) or 256 (8 warps) or 512 (16 warps)
@@ -2114,7 +1838,7 @@ public:
       // 4 warps was 10% faster than 8 warps and 20% faster than 16 warps in unit testing
 
       unsigned n = CudaTraits::WarpSize * 4 ;
-      while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( f , n ) ) { n >>= 1 ; }
+      while ( n && unsigned(m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock) < cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( f , n ) ) { n >>= 1 ; }
       return n ;
     }
 
@@ -2140,18 +1864,18 @@ public:
         // How many block are really needed for this much work:
         const int grid_x = ( nwork + work_per_block - 1 ) / work_per_block ;
 
-        m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( m_functor ) * grid_x );
-        m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) * 1 );
+        m_scratch_space = cuda_internal_scratch_space( m_policy.space(), ValueTraits::value_size( m_functor ) * grid_x );
+        m_scratch_flags = cuda_internal_scratch_flags( m_policy.space(), sizeof(size_type) * 1 );
 
         const dim3 grid( grid_x , 1 , 1 );
         const dim3 block( 1 , block_size , 1 ); // REQUIRED DIMENSIONS ( 1 , N , 1 )
         const int shmem = ValueTraits::value_size( m_functor ) * ( block_size + 2 );
 
         m_final = false ;
-        CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
+        CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute
 
         m_final = true ;
-        CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
+        CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute
       }
     }
 
@@ -2173,9 +1897,10 @@ class ParallelScanWithTotal< FunctorType
                            , Kokkos::Cuda
                            >
 {
-private:
-
+public:
   typedef Kokkos::RangePolicy< Traits ... >  Policy ;
+
+private:
   typedef typename Policy::member_type  Member ;
   typedef typename Policy::work_tag     WorkTag ;
   typedef typename Policy::WorkRange    WorkRange ;
@@ -2332,7 +2057,7 @@ public:
   }
 
   // Determine block size constrained by shared memory:
-  static inline
+  inline
   unsigned local_block_size( const FunctorType & f )
     {
       // blockDim.y must be power of two = 128 (4 warps) or 256 (8 warps) or 512 (16 warps)
@@ -2341,7 +2066,7 @@ public:
       // 4 warps was 10% faster than 8 warps and 20% faster than 16 warps in unit testing
 
       unsigned n = CudaTraits::WarpSize * 4 ;
-      while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( f , n ) ) { n >>= 1 ; }
+      while ( n && unsigned(m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock) < cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( f , n ) ) { n >>= 1 ; }
       return n ;
     }
 
@@ -2367,18 +2092,18 @@ public:
         // How many block are really needed for this much work:
         const int grid_x = ( nwork + work_per_block - 1 ) / work_per_block ;
 
-        m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( m_functor ) * grid_x );
-        m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) * 1 );
+        m_scratch_space = cuda_internal_scratch_space( m_policy.space(), ValueTraits::value_size( m_functor ) * grid_x );
+        m_scratch_flags = cuda_internal_scratch_flags( m_policy.space(), sizeof(size_type) * 1 );
 
         const dim3 grid( grid_x , 1 , 1 );
         const dim3 block( 1 , block_size , 1 ); // REQUIRED DIMENSIONS ( 1 , N , 1 )
         const int shmem = ValueTraits::value_size( m_functor ) * ( block_size + 2 );
 
         m_final = false ;
-        CudaParallelLaunch< ParallelScanWithTotal, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
+        CudaParallelLaunch< ParallelScanWithTotal, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute
 
         m_final = true ;
-        CudaParallelLaunch< ParallelScanWithTotal, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
+        CudaParallelLaunch< ParallelScanWithTotal, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute
 
         const int size = ValueTraits::value_size( m_functor );
         DeepCopy<HostSpace,CudaSpace>( &m_returnvalue, m_scratch_space + (grid_x - 1)*size/sizeof(int), size );
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
index d09854c3a5..c39dddb198 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
@@ -376,13 +376,13 @@ template< class ReducerType >
 __device__ inline
 typename std::enable_if< Kokkos::is_reducer<ReducerType>::value >::type
 cuda_intra_warp_reduction( const ReducerType& reducer,
+                           typename ReducerType::value_type& result,
                            const uint32_t max_active_thread = blockDim.y) {
 
   typedef typename ReducerType::value_type ValueType;
 
   unsigned int shift = 1;
 
-  ValueType result = reducer.reference();
   //Reduce over values from threads with different threadIdx.y
   while(blockDim.x * shift < 32 ) {
     const ValueType tmp = shfl_down(result, blockDim.x*shift,32u);
@@ -400,6 +400,7 @@ template< class ReducerType >
 __device__ inline
 typename std::enable_if< Kokkos::is_reducer<ReducerType>::value >::type
 cuda_inter_warp_reduction( const ReducerType& reducer,
+                           typename ReducerType::value_type value,
                            const int max_active_thread = blockDim.y) {
 
   typedef typename ReducerType::value_type ValueType;
@@ -410,7 +411,6 @@ cuda_inter_warp_reduction( const ReducerType& reducer,
   // could lead to race conditions
   __shared__ double sh_result[(sizeof(ValueType)+7)/8*STEP_WIDTH];
   ValueType* result = (ValueType*) & sh_result;
-  ValueType value = reducer.reference();
   const int step = 32 / blockDim.x;
   int shift = STEP_WIDTH;
   const int id = threadIdx.y%step==0?threadIdx.y/step:65000;
@@ -438,9 +438,18 @@ template< class ReducerType >
 __device__ inline
 typename std::enable_if< Kokkos::is_reducer<ReducerType>::value >::type
 cuda_intra_block_reduction( const ReducerType& reducer,
+                            typename ReducerType::value_type value,
                             const int max_active_thread = blockDim.y) {
-  cuda_intra_warp_reduction(reducer,max_active_thread);
-  cuda_inter_warp_reduction(reducer,max_active_thread);
+  cuda_intra_warp_reduction(reducer,value,max_active_thread);
+  cuda_inter_warp_reduction(reducer,value,max_active_thread);
+}
+
+template< class ReducerType >
+__device__ inline
+typename std::enable_if< Kokkos::is_reducer<ReducerType>::value >::type
+cuda_intra_block_reduction( const ReducerType& reducer,
+                            const int max_active_thread = blockDim.y) {
+  cuda_intra_block_reduction(reducer,reducer.reference(),max_active_thread);
 }
 
 template< class ReducerType>
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp
index ee949583f1..ac36cfd67e 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp
@@ -54,194 +54,8 @@
 namespace Kokkos {
 namespace Impl {
 
-template class TaskQueue< Kokkos::Cuda > ;
-
-//----------------------------------------------------------------------------
-
-__device__
-void TaskQueueSpecialization< Kokkos::Cuda >::driver
-  ( TaskQueueSpecialization< Kokkos::Cuda >::queue_type * const queue 
-  , int32_t shmem_per_warp )
-{
-  using Member = TaskExec< Kokkos::Cuda > ;
-  using Queue  = TaskQueue< Kokkos::Cuda > ;
-  using task_root_type = TaskBase< void , void , void > ;
-
-  extern __shared__ int32_t shmem_all[];
-
-  task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
-
-  int32_t * const warp_shmem =
-    shmem_all + ( threadIdx.z * shmem_per_warp ) / sizeof(int32_t);
-
-  task_root_type * const task_shmem = (task_root_type *) warp_shmem ;
-
-  const int warp_lane = threadIdx.x + threadIdx.y * blockDim.x ;
-
-  Member single_exec( warp_shmem , 1 );
-  Member team_exec( warp_shmem , blockDim.y );
-
-  task_root_type * task_ptr ;
-
-  // Loop until all queues are empty and no tasks in flight
-
-  do {
-
-    // Each team lead attempts to acquire either a thread team task
-    // or collection of single thread tasks for the team.
-
-    if ( 0 == warp_lane ) {
-
-      task_ptr = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ;
-
-      // Loop by priority and then type
-      for ( int i = 0 ; i < Queue::NumQueue && end == task_ptr ; ++i ) {
-        for ( int j = 0 ; j < 2 && end == task_ptr ; ++j ) {
-          task_ptr = Queue::pop_ready_task( & queue->m_ready[i][j] );
-        }
-      }
-
-#if 0
-printf("TaskQueue<Cuda>::driver(%d,%d) task(%lx)\n",threadIdx.z,blockIdx.x
-      , uintptr_t(task_ptr));
-#endif
-
-    }
-
-    // Synchronize warp with memory fence before broadcasting task pointer:
-
-    // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "A" );
-    KOKKOS_IMPL_CUDA_SYNCWARP ;
-
-    // Broadcast task pointer:
-
-    ((int*) & task_ptr )[0] = KOKKOS_IMPL_CUDA_SHFL( ((int*) & task_ptr )[0] , 0 , 32 );
-    ((int*) & task_ptr )[1] = KOKKOS_IMPL_CUDA_SHFL( ((int*) & task_ptr )[1] , 0 , 32 );
-
-#if defined( KOKKOS_DEBUG )
-    KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "TaskQueue CUDA task_ptr" );
-#endif
-
-    if ( 0 == task_ptr ) break ; // 0 == queue->m_ready_count
-
-    if ( end != task_ptr ) {
-
-      // Whole warp copy task's closure to/from shared memory.
-      // Use all threads of warp for coalesced read/write.
-
-      int32_t const b = sizeof(task_root_type) / sizeof(int32_t);
-      int32_t const e = *((int32_t volatile *)( & task_ptr->m_alloc_size )) / sizeof(int32_t);
-
-      int32_t volatile * const task_mem = (int32_t volatile *) task_ptr ;
-
-      // copy task closure from global to shared memory:
-
-      for ( int32_t i = warp_lane ; i < e ; i += CudaTraits::WarpSize ) {
-        warp_shmem[i] = task_mem[i] ;
-      }
-
-      // Synchronize threads of the warp and insure memory
-      // writes are visible to all threads in the warp.
-
-      // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "B" );
-      KOKKOS_IMPL_CUDA_SYNCWARP ;
-
-      if ( task_root_type::TaskTeam == task_shmem->m_task_type ) {
-        // Thread Team Task
-        (*task_shmem->m_apply)( task_shmem , & team_exec );
-      }
-      else if ( 0 == threadIdx.y ) {
-        // Single Thread Task
-        (*task_shmem->m_apply)( task_shmem , & single_exec );
-      }
-
-      // Synchronize threads of the warp and insure memory
-      // writes are visible to all threads in the warp.
-
-      // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "C" );
-      KOKKOS_IMPL_CUDA_SYNCWARP ;
-
-      // copy task closure from shared to global memory:
-
-      for ( int32_t i = b + warp_lane ; i < e ; i += CudaTraits::WarpSize ) {
-        task_mem[i] = warp_shmem[i] ;
-      }
-
-      // Synchronize threads of the warp and insure memory
-      // writes are visible to root thread of the warp for
-      // respawn or completion.
-
-      // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "D" );
-      KOKKOS_IMPL_CUDA_SYNCWARP ;
-
-      // If respawn requested copy respawn data back to main memory
-
-      if ( 0 == warp_lane ) {
-
-        if ( ((task_root_type *) task_root_type::LockTag) != task_shmem->m_next ) {
-          ( (volatile task_root_type *) task_ptr )->m_next = task_shmem->m_next ;
-          ( (volatile task_root_type *) task_ptr )->m_priority = task_shmem->m_priority ;
-        }
-
-        queue->complete( task_ptr );
-      }
-    }
-  } while(1);
-}
-
-namespace {
-
-__global__
-void cuda_task_queue_execute( TaskQueue< Kokkos::Cuda > * queue 
-                            , int32_t shmem_size )
-{ TaskQueueSpecialization< Kokkos::Cuda >::driver( queue , shmem_size ); }
-
-}
-
-void TaskQueueSpecialization< Kokkos::Cuda >::execute
-  ( TaskQueue< Kokkos::Cuda > * const queue )
-{
-  const int shared_per_warp = 2048 ;
-  const int warps_per_block = 4 ;
-  const dim3 grid( Kokkos::Impl::cuda_internal_multiprocessor_count() , 1 , 1 );
-  const dim3 block( 1 , Kokkos::Impl::CudaTraits::WarpSize , warps_per_block );
-  const int shared_total = shared_per_warp * warps_per_block ;
-  const cudaStream_t stream = 0 ;
-
-  CUDA_SAFE_CALL( cudaDeviceSynchronize() );
-
-#if 0
-printf("cuda_task_queue_execute before\n");
-#endif
-
-  // Query the stack size, in bytes:
-
-  size_t previous_stack_size = 0 ;
-  CUDA_SAFE_CALL( cudaDeviceGetLimit( & previous_stack_size , cudaLimitStackSize ) );
-
-  // If not large enough then set the stack size, in bytes:
-
-  const size_t larger_stack_size = 2048 ;
-
-  if ( previous_stack_size < larger_stack_size ) {
-    CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , larger_stack_size ) );
-  }
-
-  cuda_task_queue_execute<<< grid , block , shared_total , stream >>>( queue , shared_per_warp );
-
-  CUDA_SAFE_CALL( cudaGetLastError() );
-
-  CUDA_SAFE_CALL( cudaDeviceSynchronize() );
-
-  if ( previous_stack_size < larger_stack_size ) {
-    CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , previous_stack_size ) );
-  }
-
-#if 0
-printf("cuda_task_queue_execute after\n");
-#endif
-
-}
+template class TaskQueue< Kokkos::Cuda, Impl::default_tasking_memory_space_for_execution_space_t<Kokkos::Cuda> > ;
+template class TaskQueueMultiple< Kokkos::Cuda, Impl::default_tasking_memory_space_for_execution_space_t<Kokkos::Cuda> > ;
 
 }} /* namespace Kokkos::Impl */
 
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp
index 8fa1192567..c35987e49e 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp
@@ -50,6 +50,14 @@
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
+#include <Kokkos_Core_fwd.hpp>
+
+#include <impl/Kokkos_TaskBase.hpp>
+#include <Cuda/Kokkos_Cuda_Error.hpp> // CUDA_SAFE_CALL
+#include <impl/Kokkos_TaskTeamMember.hpp>
+
+//----------------------------------------------------------------------------
+
 namespace Kokkos {
 namespace Impl {
 namespace {
@@ -57,54 +65,498 @@ namespace {
 template< typename TaskType >
 __global__
 void set_cuda_task_base_apply_function_pointer
-  ( TaskBase<void,void,void>::function_type * ptr )
-{ *ptr = TaskType::apply ; }
+  ( typename TaskType::function_type * ptr, typename TaskType::destroy_type* dtor )
+{ 
+  *ptr = TaskType::apply;
+  *dtor = TaskType::destroy;
+}
+
+template< typename Scheduler >
+__global__
+void cuda_task_queue_execute( Scheduler scheduler, int32_t shmem_size ) {
+  TaskQueueSpecialization< Scheduler >::driver( std::move(scheduler) , shmem_size );
+}
 
 }
 
-template< class > class TaskExec ;
+template <class, class> class TaskExec ;
 
-template<>
-class TaskQueueSpecialization< Kokkos::Cuda >
+template<class QueueType>
+class TaskQueueSpecialization<
+  SimpleTaskScheduler<Kokkos::Cuda, QueueType>
+>
 {
 public:
 
-  using execution_space = Kokkos::Cuda ;
-  using memory_space    = Kokkos::CudaUVMSpace ;
-  using queue_type      = TaskQueue< execution_space > ;
-  using member_type     = TaskExec< Kokkos::Cuda > ;
+  using scheduler_type = SimpleTaskScheduler<Kokkos::Cuda, QueueType>;
+  using execution_space = Kokkos::Cuda;
+  using memory_space = Kokkos::CudaUVMSpace;
+  using member_type = TaskExec<Kokkos::Cuda, scheduler_type> ;
 
+  enum : long { max_league_size = 16 };
+  enum : int { warps_per_block = 4 };
+
+  KOKKOS_INLINE_FUNCTION
   static
-  void iff_single_thread_recursive_execute( queue_type * const ) {}
+  void iff_single_thread_recursive_execute( scheduler_type const& ) {}
+
+  static int get_max_team_count(
+    execution_space const&
+  ) {
+    return Kokkos::Impl::cuda_internal_multiprocessor_count() * warps_per_block;
+  }
 
   __device__
-  static void driver( queue_type * const , int32_t );
+  static void driver(scheduler_type scheduler, int32_t shmem_per_warp)
+  {
+    using queue_type = typename scheduler_type::task_queue_type;
+    using task_base_type = typename scheduler_type::task_base_type;
+    using runnable_task_base_type = typename scheduler_type::runnable_task_base_type;
+    using scheduling_info_storage_type =
+      SchedulingInfoStorage<
+        runnable_task_base_type,
+        typename scheduler_type::task_scheduling_info_type
+      >;
+
+    extern __shared__ int32_t shmem_all[];
+
+    int32_t* const warp_shmem = shmem_all + (threadIdx.z * shmem_per_warp) / sizeof(int32_t);
+
+    task_base_type* const shared_memory_task_copy = (task_base_type*)warp_shmem;
+
+    const int warp_lane = threadIdx.x + threadIdx.y * blockDim.x;
+
+    member_type single_exec(scheduler, warp_shmem, 1);
+    member_type team_exec(scheduler, warp_shmem, blockDim.y);
+
+    auto& queue = scheduler.queue();
+    auto& team_scheduler = team_exec.scheduler();
+
+    auto current_task = OptionalRef<task_base_type>();
+
+    // Loop until all queues are empty and no tasks in flight
+    while(not queue.is_done()) {
+
+      if(warp_lane == 0) {  // should be (?) same as team_exec.team_rank() == 0
+        // pop off a task
+        current_task = queue.pop_ready_task(team_scheduler.team_scheduler_info());
+      }
+
+      // Broadcast task pointer:
+
+      // Sync before the broadcast
+      KOKKOS_IMPL_CUDA_SYNCWARP;
+      
+      // pretend it's an int* for shuffle purposes
+      ((int*) &current_task)[0] = KOKKOS_IMPL_CUDA_SHFL(((int*) &current_task)[0], 0, 32);
+      ((int*) &current_task)[1] = KOKKOS_IMPL_CUDA_SHFL(((int*) &current_task)[1], 0, 32);
+
+      if(current_task) {
+
+        KOKKOS_ASSERT(!current_task->as_runnable_task().get_respawn_flag());
+
+        int32_t b = sizeof(scheduling_info_storage_type) / sizeof(int32_t);
+        static_assert(
+          sizeof(scheduling_info_storage_type) % sizeof(int32_t) == 0,
+          "bad task size"
+        );
+        int32_t const e = current_task->get_allocation_size() / sizeof(int32_t);
+        KOKKOS_ASSERT(current_task->get_allocation_size() % sizeof(int32_t) == 0);
+
+        int32_t volatile* const task_mem = (int32_t volatile*)current_task.get();
+
+        // do a coordinated copy of the task closure from global to shared memory:
+        for(int32_t i = warp_lane; i < e; i += CudaTraits::WarpSize) {
+          warp_shmem[i] = task_mem[i];
+        }
+
+        // Synchronize threads of the warp and insure memory
+        // writes are visible to all threads in the warp.
+        KOKKOS_IMPL_CUDA_SYNCWARP;
+
+        if(shared_memory_task_copy->is_team_runnable()) {
+          // Thread Team Task
+          shared_memory_task_copy->as_runnable_task().run(team_exec);
+        }
+        else if(threadIdx.y == 0) {
+          // TODO @tasking @optimization DSH Change this to warp_lane == 0 when we allow blockDim.x to be more than 1
+          // Single Thread Task
+          shared_memory_task_copy->as_runnable_task().run(single_exec);
+        }
+
+        // Synchronize threads of the warp and insure memory
+        // writes are visible to all threads in the warp.
+
+        KOKKOS_IMPL_CUDA_SYNCWARP;
+
+        //if(warp_lane < b % CudaTraits::WarpSize) b += CudaTraits::WarpSize;
+        //b -= b % CudaTraits::WarpSize;
+
+        // copy task closure from shared to global memory:
+        for (int32_t i = b + warp_lane; i < e; i += CudaTraits::WarpSize) {
+          task_mem[i] = warp_shmem[i];
+        }
+
+        // Synchronize threads of the warp and insure memory
+        // writes are visible to root thread of the warp for
+        // respawn or completion.
+
+        KOKKOS_IMPL_CUDA_SYNCWARP;
+
+
+        if (warp_lane == 0) {
+          // If respawn requested copy respawn data back to main memory
+          if(shared_memory_task_copy->as_runnable_task().get_respawn_flag()) {
+            if(shared_memory_task_copy->as_runnable_task().has_predecessor()) {
+              // It's not necessary to make this a volatile write because
+              // the next read of the predecessor is on this thread in complete,
+              // and the predecessor is cleared there (using a volatile write)
+              current_task->as_runnable_task().acquire_predecessor_from(
+                shared_memory_task_copy->as_runnable_task()
+              );
+            }
+
+            // It may not necessary to make this a volatile write, since the
+            // next read will be done by this thread in complete where the
+            // rescheduling occurs, but since the task could be stolen later
+            // before this is written again, we should do the volatile write
+            // here.  (It might not be necessary though because I don't know
+            // where else the priority would be read after it is scheduled
+            // by this thread; for now, we leave it volatile, but we should
+            // benchmark the cost of this.)
+            current_task.as_volatile()->set_priority(shared_memory_task_copy->get_priority());
+
+            // It's not necessary to make this a volatile write, since the
+            // next read of it (if true) will be by this thread in `complete()`,
+            // which will unset the flag (using volatile) once it has handled
+            // the respawn
+            current_task->as_runnable_task().set_respawn_flag();
+
+          }
+
+          queue.complete(
+            (*std::move(current_task)).as_runnable_task(),
+            team_scheduler.team_scheduler_info()
+          );
+        }
+
+      }
+    }
+  }
 
   static
-  void execute( queue_type * const );
+  void execute(scheduler_type const& scheduler)
+  {
+    const int shared_per_warp = 2048 ;
+    const dim3 grid(Kokkos::Impl::cuda_internal_multiprocessor_count(), 1, 1);
+    const dim3 block(1, Kokkos::Impl::CudaTraits::WarpSize, warps_per_block);
+    const int shared_total = shared_per_warp * warps_per_block;
+    const cudaStream_t stream = nullptr;
+
+    KOKKOS_ASSERT(
+      static_cast<long>(grid.x * grid.y * grid.z * block.x * block.y * block.z)
+        == static_cast<long>(get_max_team_count(scheduler.get_execution_space()) * Kokkos::Impl::CudaTraits::WarpSize)
+    );
+
+    auto& queue = scheduler.queue();
+
+    CUDA_SAFE_CALL(cudaDeviceSynchronize());
+
+    // Query the stack size, in bytes:
+
+    size_t previous_stack_size = 0;
+    CUDA_SAFE_CALL(cudaDeviceGetLimit(&previous_stack_size, cudaLimitStackSize));
+
+    // If not large enough then set the stack size, in bytes:
+
+    const size_t larger_stack_size = 1 << 11;
+
+    if (previous_stack_size < larger_stack_size) {
+      CUDA_SAFE_CALL(cudaDeviceSetLimit(cudaLimitStackSize, larger_stack_size));
+    }
+
+    cuda_task_queue_execute<<<grid, block, shared_total, stream>>>(scheduler, shared_per_warp);
+
+    CUDA_SAFE_CALL(cudaGetLastError());
+
+    CUDA_SAFE_CALL(cudaDeviceSynchronize());
+
+    if (previous_stack_size < larger_stack_size) {
+      CUDA_SAFE_CALL(cudaDeviceSetLimit(cudaLimitStackSize, previous_stack_size));
+    }
+  }
+
+  template <typename TaskType>
+  static
+  // TODO @tasking @optimiazation DSH specialize this for trivially destructible types
+  void
+  get_function_pointer(
+    typename TaskType::function_type& ptr,
+    typename TaskType::destroy_type& dtor
+  )
+  {
+    using function_type = typename TaskType::function_type;
+    using destroy_type = typename TaskType::destroy_type;
+
+    // TODO @tasking @minor DSH make sure there aren't any alignment concerns?
+    void* storage = cuda_internal_scratch_unified( 
+      Kokkos::Cuda(),
+      sizeof(function_type) + sizeof(destroy_type)
+    );
+    function_type* ptr_ptr = (function_type*)storage;
+    destroy_type* dtor_ptr = (destroy_type*)((char*)storage + sizeof(function_type));
+
+    CUDA_SAFE_CALL( cudaDeviceSynchronize() );
+
+    set_cuda_task_base_apply_function_pointer<TaskType><<<1,1>>>(ptr_ptr, dtor_ptr);
+
+    CUDA_SAFE_CALL( cudaGetLastError() );
+    CUDA_SAFE_CALL( cudaDeviceSynchronize() );
+
+    ptr = *ptr_ptr;
+    dtor = *dtor_ptr;
+  }
+};
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template<class Scheduler>
+class TaskQueueSpecializationConstrained<
+  Scheduler,
+  typename std::enable_if<
+    std::is_same<typename Scheduler::execution_space, Kokkos::Cuda>::value
+  >::type
+>
+{
+public:
+
+  using scheduler_type = Scheduler;
+  using execution_space = Kokkos::Cuda;
+  using memory_space = Kokkos::CudaUVMSpace;
+  using member_type = TaskExec<Kokkos::Cuda, Scheduler> ;
+
+  enum : long { max_league_size = 16 };
+
+  KOKKOS_INLINE_FUNCTION
+  static
+  void iff_single_thread_recursive_execute( scheduler_type const& ) {}
+
+  __device__
+  static void driver(scheduler_type scheduler, int32_t shmem_per_warp)
+  {
+    using queue_type = typename scheduler_type::queue_type;
+    using task_root_type = TaskBase;
+
+    extern __shared__ int32_t shmem_all[];
+
+    task_root_type* const end = (task_root_type *) task_root_type::EndTag ;
+    task_root_type* const no_more_tasks_sentinel = nullptr;
+
+    int32_t * const warp_shmem =
+      shmem_all + ( threadIdx.z * shmem_per_warp ) / sizeof(int32_t);
+
+    task_root_type * const task_shmem = (task_root_type *) warp_shmem ;
+
+    const int warp_lane = threadIdx.x + threadIdx.y * blockDim.x ;
+
+    member_type single_exec(scheduler, warp_shmem, 1);
+    member_type team_exec(scheduler, warp_shmem, blockDim.y);
+
+    auto& team_queue = team_exec.scheduler().queue();
+
+    task_root_type * task_ptr = no_more_tasks_sentinel;
+
+    // Loop until all queues are empty and no tasks in flight
+
+    do {
+
+      // Each team lead attempts to acquire either a thread team task
+      // or collection of single thread tasks for the team.
+
+      if ( 0 == warp_lane ) {
+
+        if( *((volatile int *) & team_queue.m_ready_count) > 0 ) {
+          task_ptr = end;
+          // Attempt to acquire a task
+          // Loop by priority and then type
+          for ( int i = 0 ; i < queue_type::NumQueue && end == task_ptr ; ++i ) {
+            for ( int j = 0 ; j < 2 && end == task_ptr ; ++j ) {
+              task_ptr = queue_type::pop_ready_task( & team_queue.m_ready[i][j] );
+            }
+          }
+        }
+        else {
+          // returns nullptr if and only if all other queues have a ready
+          // count of 0 also. Otherwise, returns a task from another queue
+          // or `end` if one couldn't be popped
+          task_ptr = team_queue.attempt_to_steal_task();
+          #if 0
+          if(task != no_more_tasks_sentinel && task != end) {
+            std::printf("task stolen on rank %d\n", team_exec.league_rank());
+          }
+          #endif
+        }
+
+      }
+
+      // Synchronize warp with memory fence before broadcasting task pointer:
+
+      // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "A" );
+      KOKKOS_IMPL_CUDA_SYNCWARP ;
+
+      // Broadcast task pointer:
+
+      ((int*) & task_ptr )[0] = KOKKOS_IMPL_CUDA_SHFL( ((int*) & task_ptr )[0] , 0 , 32 );
+      ((int*) & task_ptr )[1] = KOKKOS_IMPL_CUDA_SHFL( ((int*) & task_ptr )[1] , 0 , 32 );
+
+      #if defined( KOKKOS_DEBUG )
+      KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "TaskQueue CUDA task_ptr" );
+      #endif
+
+      if ( 0 == task_ptr ) break ; // 0 == queue->m_ready_count
+
+      if ( end != task_ptr ) {
+
+        // Whole warp copy task's closure to/from shared memory.
+        // Use all threads of warp for coalesced read/write.
+
+        int32_t const b = sizeof(task_root_type) / sizeof(int32_t);
+        int32_t const e = *((int32_t volatile *)( & task_ptr->m_alloc_size )) / sizeof(int32_t);
+
+        int32_t volatile * const task_mem = (int32_t volatile *) task_ptr ;
+
+        KOKKOS_ASSERT(e * sizeof(int32_t) < shmem_per_warp);
+
+        // copy task closure from global to shared memory:
+
+        for ( int32_t i = warp_lane ; i < e ; i += CudaTraits::WarpSize ) {
+          warp_shmem[i] = task_mem[i] ;
+        }
+
+        // Synchronize threads of the warp and insure memory
+        // writes are visible to all threads in the warp.
+
+        // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "B" );
+        KOKKOS_IMPL_CUDA_SYNCWARP ;
+
+        if ( task_root_type::TaskTeam == task_shmem->m_task_type ) {
+          // Thread Team Task
+          (*task_shmem->m_apply)( task_shmem , & team_exec );
+        }
+        else if ( 0 == threadIdx.y ) {
+          // Single Thread Task
+          (*task_shmem->m_apply)( task_shmem , & single_exec );
+        }
+
+        // Synchronize threads of the warp and insure memory
+        // writes are visible to all threads in the warp.
+
+        // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "C" );
+        KOKKOS_IMPL_CUDA_SYNCWARP ;
+
+        // copy task closure from shared to global memory:
+
+        for ( int32_t i = b + warp_lane ; i < e ; i += CudaTraits::WarpSize ) {
+          task_mem[i] = warp_shmem[i] ;
+        }
+
+        // Synchronize threads of the warp and insure memory
+        // writes are visible to root thread of the warp for
+        // respawn or completion.
+
+        // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "D" );
+        KOKKOS_IMPL_CUDA_SYNCWARP ;
+
+        // If respawn requested copy respawn data back to main memory
+
+        if ( 0 == warp_lane ) {
+
+          if ( ((task_root_type *) task_root_type::LockTag) != task_shmem->m_next ) {
+            ( (volatile task_root_type *) task_ptr )->m_next = task_shmem->m_next ;
+            ( (volatile task_root_type *) task_ptr )->m_priority = task_shmem->m_priority ;
+          }
+
+          team_queue.complete( task_ptr );
+        }
+
+      }
+    } while(1);
+  }
+
+  static
+  void execute(scheduler_type const& scheduler)
+  {
+    const int shared_per_warp = 2048 ;
+    const int warps_per_block = 4 ;
+    const dim3 grid( Kokkos::Impl::cuda_internal_multiprocessor_count() , 1 , 1 );
+    //const dim3 grid( 1 , 1 , 1 );
+    const dim3 block( 1 , Kokkos::Impl::CudaTraits::WarpSize , warps_per_block );
+    const int shared_total = shared_per_warp * warps_per_block ;
+    const cudaStream_t stream = 0 ;
+
+    auto& queue = scheduler.queue();
+    queue.initialize_team_queues(warps_per_block * grid.x);
+
+    CUDA_SAFE_CALL( cudaDeviceSynchronize() );
+
+    // Query the stack size, in bytes:
+
+    size_t previous_stack_size = 0 ;
+    CUDA_SAFE_CALL( cudaDeviceGetLimit( & previous_stack_size , cudaLimitStackSize ) );
+
+    // If not large enough then set the stack size, in bytes:
+
+    const size_t larger_stack_size = 2048 ;
+
+    if ( previous_stack_size < larger_stack_size ) {
+      CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , larger_stack_size ) );
+    }
+
+    cuda_task_queue_execute<<< grid , block , shared_total , stream >>>( scheduler , shared_per_warp );
+
+    CUDA_SAFE_CALL( cudaGetLastError() );
+
+    CUDA_SAFE_CALL( cudaDeviceSynchronize() );
+
+    if ( previous_stack_size < larger_stack_size ) {
+      CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , previous_stack_size ) );
+    }
+
+  }
 
   template< typename TaskType >
   static
-  typename TaskType::function_type
-  get_function_pointer()
+  void
+  get_function_pointer(
+    typename TaskType::function_type& ptr,
+    typename TaskType::destroy_type& dtor
+  )
     {
-      using function_type = typename TaskType::function_type ;
+      using function_type = typename TaskType::function_type;
+      using destroy_type = typename TaskType::destroy_type;
 
-      function_type * const ptr =
-        (function_type*) cuda_internal_scratch_unified( sizeof(function_type) );
+      void* storage = cuda_internal_scratch_unified(
+        Kokkos::Cuda(),
+        sizeof(function_type) + sizeof(destroy_type)
+      );
+      function_type* ptr_ptr = (function_type*)storage;
+      destroy_type* dtor_ptr = (destroy_type*)((char*)storage + sizeof(function_type));
 
       CUDA_SAFE_CALL( cudaDeviceSynchronize() );
 
-      set_cuda_task_base_apply_function_pointer<TaskType><<<1,1>>>(ptr);
+      set_cuda_task_base_apply_function_pointer<TaskType><<<1,1>>>(ptr_ptr, dtor_ptr);
 
       CUDA_SAFE_CALL( cudaGetLastError() );
       CUDA_SAFE_CALL( cudaDeviceSynchronize() );
 
-      return *ptr ;
+      ptr = *ptr_ptr;
+      dtor = *dtor_ptr;
+
     }
 };
 
-extern template class TaskQueue< Kokkos::Cuda > ;
+extern template class TaskQueue< Kokkos::Cuda, default_tasking_memory_space_for_execution_space_t<Kokkos::Cuda> > ;
 
 }} /* namespace Kokkos::Impl */
 
@@ -136,8 +588,8 @@ namespace Impl {
  *  When executing a single thread task the syncwarp or other
  *  warp synchronizing functions must not be called.
  */
-template<>
-class TaskExec< Kokkos::Cuda >
+template <class Scheduler>
+class TaskExec<Kokkos::Cuda, Scheduler>
 {
 private:
 
@@ -148,24 +600,39 @@ private:
   TaskExec & operator = ( TaskExec && ) = delete ;
   TaskExec & operator = ( TaskExec const & ) = delete ;
 
-  friend class Kokkos::Impl::TaskQueue< Kokkos::Cuda > ;
-  friend class Kokkos::Impl::TaskQueueSpecialization< Kokkos::Cuda > ;
+  friend class Kokkos::Impl::TaskQueue< Kokkos::Cuda, default_tasking_memory_space_for_execution_space_t<Kokkos::Cuda> > ;
+  template <class, class>
+  friend class Kokkos::Impl::TaskQueueSpecializationConstrained;
+  template <class>
+  friend class Kokkos::Impl::TaskQueueSpecialization;
 
   int32_t * m_team_shmem ;
   const int m_team_size ;
+  Scheduler m_scheduler;
 
   // If constructed with arg_team_size == 1 the object
   // can only be used by 0 == threadIdx.y.
-  __device__
-  TaskExec( int32_t * arg_team_shmem , int arg_team_size = blockDim.y )
-    : m_team_shmem( arg_team_shmem )
-    , m_team_size( arg_team_size ) {}
+  KOKKOS_INLINE_FUNCTION
+  TaskExec(
+    Scheduler const& parent_scheduler,
+    int32_t* arg_team_shmem,
+    int arg_team_size = blockDim.y
+  )
+    : m_team_shmem(arg_team_shmem),
+      m_team_size(arg_team_size),
+      m_scheduler(parent_scheduler.get_team_scheduler(league_rank()))
+  { }
 
 public:
 
+  using thread_team_member = TaskExec;
+
 #if defined( __CUDA_ARCH__ )
-  __device__ int  team_rank() const { return threadIdx.y ; }
-  __device__ int  team_size() const { return m_team_size ; }
+  __device__ int team_rank() const { return threadIdx.y ; }
+  __device__ int team_size() const { return m_team_size ; }
+  //__device__ int league_rank() const { return threadIdx.z; }
+  __device__ int league_rank() const { return blockIdx.x * blockDim.z + threadIdx.z; }
+  __device__ int league_size() const { return blockDim.z * gridDim.x; }
 
   __device__ void team_barrier() const
     {
@@ -186,13 +653,18 @@ public:
     }
 
 #else
-  __host__ int  team_rank() const { return 0 ; }
-  __host__ int  team_size() const { return 0 ; }
+  __host__ int team_rank() const { return 0 ; }
+  __host__ int team_size() const { return 0 ; }
+  __host__ int league_rank() const { return 0; }
+  __host__ int league_size() const { return 0; }
   __host__ void team_barrier() const {}
   template< class ValueType >
   __host__ void team_broadcast( ValueType & , const int ) const {}
 #endif
 
+  KOKKOS_INLINE_FUNCTION Scheduler const& scheduler() const noexcept { return m_scheduler; }
+  KOKKOS_INLINE_FUNCTION Scheduler& scheduler() noexcept { return m_scheduler; }
+
 };
 
 }} /* namespace Kokkos::Impl */
@@ -203,20 +675,22 @@ public:
 namespace Kokkos {
 namespace Impl {
 
-template<typename iType>
-struct TeamThreadRangeBoundariesStruct<iType, TaskExec< Kokkos::Cuda > >
+template<typename iType, typename Scheduler>
+struct TeamThreadRangeBoundariesStruct<iType, TaskExec<Kokkos::Cuda, Scheduler>>
 {
-  typedef iType index_type;
+  using index_type = iType;
+  using member_type = TaskExec<Kokkos::Cuda, Scheduler>;
+
   const iType start ;
   const iType end ;
   const iType increment ;
-  const TaskExec< Kokkos::Cuda > & thread;
+  member_type const& thread;
 
 #if defined( __CUDA_ARCH__ )
 
   __device__ inline
   TeamThreadRangeBoundariesStruct
-    ( const TaskExec< Kokkos::Cuda > & arg_thread, const iType& arg_count)
+    ( member_type const& arg_thread, const iType& arg_count)
     : start( threadIdx.y )
     , end(arg_count)
     , increment( blockDim.y )
@@ -225,7 +699,7 @@ struct TeamThreadRangeBoundariesStruct<iType, TaskExec< Kokkos::Cuda > >
 
   __device__ inline
   TeamThreadRangeBoundariesStruct
-    ( const TaskExec< Kokkos::Cuda > & arg_thread
+    ( member_type const& arg_thread
     , const iType & arg_start
     , const iType & arg_end
     )
@@ -238,10 +712,10 @@ struct TeamThreadRangeBoundariesStruct<iType, TaskExec< Kokkos::Cuda > >
 #else
 
   TeamThreadRangeBoundariesStruct
-    ( const TaskExec< Kokkos::Cuda > & arg_thread, const iType& arg_count);
+    ( member_type const& arg_thread, const iType& arg_count);
 
   TeamThreadRangeBoundariesStruct
-    ( const TaskExec< Kokkos::Cuda > & arg_thread
+    ( member_type const& arg_thread
     , const iType & arg_start
     , const iType & arg_end
     );
@@ -252,20 +726,22 @@ struct TeamThreadRangeBoundariesStruct<iType, TaskExec< Kokkos::Cuda > >
 
 //----------------------------------------------------------------------------
 
-template<typename iType>
-struct ThreadVectorRangeBoundariesStruct<iType, TaskExec< Kokkos::Cuda > >
+template<typename iType, typename Scheduler>
+struct ThreadVectorRangeBoundariesStruct<iType, TaskExec< Kokkos::Cuda, Scheduler > >
 {
-  typedef iType index_type;
+  using index_type = iType;
+  using member_type = TaskExec<Kokkos::Cuda, Scheduler>;
+
   const index_type start ;
   const index_type end ;
   const index_type increment ;
-  const TaskExec< Kokkos::Cuda > & thread;
+  const member_type& thread;
 
 #if defined( __CUDA_ARCH__ )
 
   __device__ inline
   ThreadVectorRangeBoundariesStruct
-    ( const TaskExec< Kokkos::Cuda > & arg_thread, const index_type& arg_count )
+    ( member_type const& arg_thread, const index_type& arg_count )
     : start( threadIdx.x )
     , end(arg_count)
     , increment( blockDim.x )
@@ -274,9 +750,9 @@ struct ThreadVectorRangeBoundariesStruct<iType, TaskExec< Kokkos::Cuda > >
 
   __device__ inline
   ThreadVectorRangeBoundariesStruct
-    ( const TaskExec< Kokkos::Cuda > & arg_thread, const index_type& arg_begin, const index_type& arg_end )
+    ( member_type const& arg_thread, const index_type& arg_begin, const index_type& arg_end )
     : start( arg_begin + threadIdx.x )
-    , end(arg_count)
+    , end(arg_end)
     , increment( blockDim.x )
     , thread(arg_thread)
     {}
@@ -284,10 +760,10 @@ struct ThreadVectorRangeBoundariesStruct<iType, TaskExec< Kokkos::Cuda > >
 #else
 
   ThreadVectorRangeBoundariesStruct
-    ( const TaskExec< Kokkos::Cuda > & arg_thread, const index_type& arg_count );
+    ( member_type const& arg_thread, const index_type& arg_count );
 
   ThreadVectorRangeBoundariesStruct
-    ( const TaskExec< Kokkos::Cuda > & arg_thread, const index_type& arg_begin, const index_type& arg_end);
+    ( member_type const& arg_thread, const index_type& arg_begin, const index_type& arg_end);
 
 #endif
 
@@ -299,69 +775,69 @@ struct ThreadVectorRangeBoundariesStruct<iType, TaskExec< Kokkos::Cuda > >
 
 namespace Kokkos {
 
-template<typename iType>
-KOKKOS_INLINE_FUNCTION
-Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > >
-TeamThreadRange( const Impl::TaskExec< Kokkos::Cuda > & thread, const iType & count )
-{
-  return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > >( thread, count );
-}
+//template<typename iType>
+//KOKKOS_INLINE_FUNCTION
+//Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > >
+//TeamThreadRange( const Impl::TaskExec< Kokkos::Cuda > & thread, const iType & count )
+//{
+//  return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > >( thread, count );
+//}
+//
+//template<typename iType1, typename iType2>
+//KOKKOS_INLINE_FUNCTION
+//Impl::TeamThreadRangeBoundariesStruct
+//  < typename std::common_type<iType1,iType2>::type
+//  , Impl::TaskExec< Kokkos::Cuda > >
+//TeamThreadRange( const Impl::TaskExec< Kokkos::Cuda > & thread
+//               , const iType1 & begin, const iType2 & end )
+//{
+//  typedef typename std::common_type< iType1, iType2 >::type iType;
+//  return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > >(
+//           thread, iType(begin), iType(end) );
+//}
+//
+//template<typename iType>
+//KOKKOS_INLINE_FUNCTION
+//Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >
+//ThreadVectorRange( const Impl::TaskExec< Kokkos::Cuda > & thread
+//                 , const iType & count )
+//{
+//  return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >(thread,count);
+//}
+//
+//template<typename iType>
+//KOKKOS_INLINE_FUNCTION
+//Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >
+//ThreadVectorRange( const Impl::TaskExec< Kokkos::Cuda > & thread
+//                 , const iType & arg_begin
+//                 , const iType & arg_end )
+//{
+//  return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >(thread,arg_begin,arg_end);
+//}
 
-template<typename iType1, typename iType2>
-KOKKOS_INLINE_FUNCTION
-Impl::TeamThreadRangeBoundariesStruct
-  < typename std::common_type<iType1,iType2>::type
-  , Impl::TaskExec< Kokkos::Cuda > >
-TeamThreadRange( const Impl::TaskExec< Kokkos::Cuda > & thread
-               , const iType1 & begin, const iType2 & end )
-{
-  typedef typename std::common_type< iType1, iType2 >::type iType;
-  return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > >(
-           thread, iType(begin), iType(end) );
-}
+// KOKKOS_INLINE_FUNCTION
+// Impl::ThreadSingleStruct<Impl::TaskExec< Kokkos::Cuda > >
+// PerTeam(const Impl::TaskExec< Kokkos::Cuda >& thread)
+// {
+//   return Impl::ThreadSingleStruct<Impl::TaskExec< Kokkos::Cuda > >(thread);
+// }
 
-template<typename iType>
-KOKKOS_INLINE_FUNCTION
-Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >
-ThreadVectorRange( const Impl::TaskExec< Kokkos::Cuda > & thread
-                 , const iType & count )
-{
-  return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >(thread,count);
-}
-
-template<typename iType>
-KOKKOS_INLINE_FUNCTION
-Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >
-ThreadVectorRange( const Impl::TaskExec< Kokkos::Cuda > & thread
-                 , const iType & arg_begin
-                 , const iType & arg_end )
-{
-  return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >(thread,arg_begin,arg_end);
-}
-
-KOKKOS_INLINE_FUNCTION
-Impl::ThreadSingleStruct<Impl::TaskExec< Kokkos::Cuda > >
-PerTeam(const Impl::TaskExec< Kokkos::Cuda >& thread)
-{
-  return Impl::ThreadSingleStruct<Impl::TaskExec< Kokkos::Cuda > >(thread);
-}
-
-KOKKOS_INLINE_FUNCTION
-Impl::VectorSingleStruct<Impl::TaskExec< Kokkos::Cuda > >
-PerThread(const Impl::TaskExec< Kokkos::Cuda >& thread)
-{
-  return Impl::VectorSingleStruct<Impl::TaskExec< Kokkos::Cuda > >(thread);
-}
+// KOKKOS_INLINE_FUNCTION
+// Impl::VectorSingleStruct<Impl::TaskExec< Kokkos::Cuda > >
+// PerThread(const Impl::TaskExec< Kokkos::Cuda >& thread)
+// {
+//   return Impl::VectorSingleStruct<Impl::TaskExec< Kokkos::Cuda > >(thread);
+// }
 
 /** \brief  Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
  *
  * The range i=0..N-1 is mapped to all threads of the the calling thread team.
  * This functionality requires C++11 support.
 */
-template<typename iType, class Lambda>
+template<typename iType, class Lambda, class Scheduler>
 KOKKOS_INLINE_FUNCTION
 void parallel_for
-  ( const Impl::TeamThreadRangeBoundariesStruct<iType,Impl:: TaskExec< Kokkos::Cuda > >& loop_boundaries
+  ( const Impl::TeamThreadRangeBoundariesStruct<iType,Impl:: TaskExec< Kokkos::Cuda, Scheduler > >& loop_boundaries
   , const Lambda& lambda
   )
 {
@@ -370,10 +846,10 @@ void parallel_for
   }
 }
 
-template< typename iType, class Lambda >
+template< typename iType, class Lambda, class Scheduler >
 KOKKOS_INLINE_FUNCTION
 void parallel_for
-  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >& loop_boundaries,
+  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda, Scheduler > >& loop_boundaries,
    const Lambda & lambda) {
   for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
     lambda(i);
@@ -459,14 +935,14 @@ void parallel_reduce
 // blockDim.y == team_size
 // threadIdx.x == position in vec
 // threadIdx.y == member number
-template< typename iType, class Lambda, typename ValueType >
+template< typename iType, class Lambda, typename ValueType, class Scheduler >
 KOKKOS_INLINE_FUNCTION
 void parallel_reduce
-  (const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >& loop_boundaries,
+  (const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda, Scheduler > >& loop_boundaries,
    const Lambda & lambda,
    ValueType& initialized_result) {
 
-  //TODO what is the point of creating this temporary?
+  //TODO @internal_documentation what is the point of creating this temporary?
   ValueType result = initialized_result;
   for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
     lambda(i,result);
@@ -487,15 +963,15 @@ void parallel_reduce
   }
 }
 
-template< typename iType, class Lambda, typename ReducerType >
+template< typename iType, class Lambda, typename ReducerType, class Scheduler >
 KOKKOS_INLINE_FUNCTION
 void parallel_reduce
-  (const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >& loop_boundaries,
+  (const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda, Scheduler > >& loop_boundaries,
    const Lambda & lambda,
    const ReducerType& reducer) {
 
   typedef typename ReducerType::value_type ValueType;
-  //TODO what is the point of creating this temporary?
+  //TODO @internal_documentation what is the point of creating this temporary?
   ValueType result = ValueType();
   reducer.init(result);
 
@@ -549,10 +1025,10 @@ void parallel_reduce
 // blockDim.y == team_size
 // threadIdx.x == position in vec
 // threadIdx.y == member number
-template< typename iType, class Lambda, typename ValueType >
+template< typename iType, class Lambda, typename ValueType, class Scheduler >
 KOKKOS_INLINE_FUNCTION
 void parallel_reduce
-  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >& loop_boundaries,
+  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda, Scheduler > >& loop_boundaries,
    const Lambda & lambda,
    ValueType& initialized_result) {
 
@@ -576,10 +1052,10 @@ void parallel_reduce
   }
 }
 
-template< typename iType, class Lambda, typename ReducerType >
+template< typename iType, class Lambda, typename ReducerType, class Scheduler >
 KOKKOS_INLINE_FUNCTION
 void parallel_reduce
-  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >& loop_boundaries,
+  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda, Scheduler > >& loop_boundaries,
    const Lambda & lambda,
    const ReducerType& reducer) {
 
@@ -611,10 +1087,10 @@ void parallel_reduce
 // blockDim.y == team_size
 // threadIdx.x == position in vec
 // threadIdx.y == member number
-template< typename iType, class Closure >
+template< typename iType, class Closure, class Scheduler >
 KOKKOS_INLINE_FUNCTION
 void parallel_scan
-  (const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >& loop_boundaries,
+  (const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda, Scheduler > >& loop_boundaries,
    const Closure & closure )
 {
   // Extract value_type from closure
@@ -676,10 +1152,10 @@ void parallel_scan
 // blockDim.y == team_size
 // threadIdx.x == position in vec
 // threadIdx.y == member number
-template< typename iType, class Closure >
+template< typename iType, class Closure, class Scheduler >
 KOKKOS_INLINE_FUNCTION
 void parallel_scan
-  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >& loop_boundaries,
+  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda, Scheduler > >& loop_boundaries,
    const Closure & closure )
 {
   // Extract value_type from closure
@@ -735,25 +1211,25 @@ void parallel_scan
 
 namespace Kokkos {
 
-  template<class FunctorType>
+  template<class FunctorType, class Scheduler>
   KOKKOS_INLINE_FUNCTION
-  void single(const Impl::VectorSingleStruct<Impl::TaskExec< Kokkos::Cuda > >& , const FunctorType& lambda) {
+  void single(const Impl::VectorSingleStruct<Impl::TaskExec< Kokkos::Cuda, Scheduler > >& , const FunctorType& lambda) {
 #ifdef __CUDA_ARCH__
     if(threadIdx.x == 0) lambda();
 #endif
   }
   
-  template<class FunctorType>
+  template<class FunctorType, class Scheduler>
   KOKKOS_INLINE_FUNCTION
-  void single(const Impl::ThreadSingleStruct<Impl::TaskExec< Kokkos::Cuda > >& , const FunctorType& lambda) {
+  void single(const Impl::ThreadSingleStruct<Impl::TaskExec< Kokkos::Cuda, Scheduler > >& , const FunctorType& lambda) {
 #ifdef __CUDA_ARCH__
     if(threadIdx.x == 0 && threadIdx.y == 0) lambda();
 #endif
   }
   
-  template<class FunctorType, class ValueType>
+  template<class FunctorType, class ValueType, class Scheduler>
   KOKKOS_INLINE_FUNCTION
-  void single(const Impl::VectorSingleStruct<Impl::TaskExec< Kokkos::Cuda > >& s , const FunctorType& lambda, ValueType& val) {
+  void single(const Impl::VectorSingleStruct<Impl::TaskExec< Kokkos::Cuda, Scheduler > >& s , const FunctorType& lambda, ValueType& val) {
 #ifdef __CUDA_ARCH__
     if(threadIdx.x == 0) lambda(val);
     if ( 1 < s.team_member.team_size() ) {
@@ -762,9 +1238,9 @@ namespace Kokkos {
 #endif
   }
   
-  template<class FunctorType, class ValueType>
+  template<class FunctorType, class ValueType, class Scheduler>
   KOKKOS_INLINE_FUNCTION
-  void single(const Impl::ThreadSingleStruct<Impl::TaskExec< Kokkos::Cuda > >& single_struct, const FunctorType& lambda, ValueType& val) {
+  void single(const Impl::ThreadSingleStruct<Impl::TaskExec< Kokkos::Cuda, Scheduler > >& single_struct, const FunctorType& lambda, ValueType& val) {
 #ifdef __CUDA_ARCH__
     if(threadIdx.x == 0 && threadIdx.y == 0) {
       lambda(val);
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
index 18271a5146..587ad6001d 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
@@ -56,9 +56,9 @@
 #include <utility>
 #include <Kokkos_Parallel.hpp>
 
-#include <Cuda/Kokkos_CudaExec.hpp>
+#include <Cuda/Kokkos_Cuda_KernelLaunch.hpp>
 #include <Cuda/Kokkos_Cuda_ReduceScan.hpp>
-#include <Cuda/Kokkos_Cuda_Internal.hpp>
+#include <Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp>
 #include <Kokkos_Vectorization.hpp>
 
 #if defined(KOKKOS_ENABLE_PROFILING)
@@ -101,11 +101,13 @@ struct CudaJoinFunctor {
  *  total available shared memory must be partitioned among teams.
  */
 class CudaTeamMember {
-private:
 
+public:
   typedef Kokkos::Cuda                           execution_space ;
   typedef execution_space::scratch_memory_space  scratch_memory_space ;
 
+private:
+
   mutable void        * m_team_reduce ;
   scratch_memory_space  m_team_shared ;
   int                   m_team_reduce_size ;
@@ -221,12 +223,21 @@ public:
   KOKKOS_INLINE_FUNCTION
   typename std::enable_if< is_reducer< ReducerType >::value >::type
   team_reduce( ReducerType const & reducer ) const noexcept
+    {
+      team_reduce(reducer,reducer.reference());
+    }
+  
+  template< typename ReducerType >
+  KOKKOS_INLINE_FUNCTION
+  typename std::enable_if< is_reducer< ReducerType >::value >::type
+  team_reduce( ReducerType const & reducer, typename ReducerType::value_type& value ) const noexcept
     {
       #ifdef __CUDA_ARCH__
-      cuda_intra_block_reduction(reducer,blockDim.y);
+      cuda_intra_block_reduction(reducer,value,blockDim.y);
       #endif /* #ifdef __CUDA_ARCH__ */
     }
 
+
   //--------------------------------------------------------------------------
   /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
    *          with intra-team non-deterministic ordering accumulation.
@@ -281,20 +292,28 @@ public:
   template< typename ReducerType >
   KOKKOS_INLINE_FUNCTION static
   typename std::enable_if< is_reducer< ReducerType >::value >::type
-  vector_reduce( ReducerType const & reducer )
+  vector_reduce( ReducerType const & reducer ) {
+    vector_reduce(reducer,reducer.reference());
+  }
+
+  template< typename ReducerType >
+  KOKKOS_INLINE_FUNCTION static
+  typename std::enable_if< is_reducer< ReducerType >::value >::type
+  vector_reduce( ReducerType const & reducer, typename ReducerType::value_type& value )
     {
 
       #ifdef __CUDA_ARCH__
       if(blockDim.x == 1) return;
 
       // Intra vector lane shuffle reduction:
-      typename ReducerType::value_type tmp ( reducer.reference() );
+      typename ReducerType::value_type tmp ( value );
+      typename ReducerType::value_type tmp2 = tmp;
 
       unsigned mask = blockDim.x==32?0xffffffff:((1<<blockDim.x)-1)<<((threadIdx.y%(32/blockDim.x))*blockDim.x);
 
       for ( int i = blockDim.x ; ( i >>= 1 ) ; ) {
-        cuda_shfl_down( reducer.reference() , tmp , i , blockDim.x , mask );
-        if ( (int)threadIdx.x < i ) { reducer.join( tmp , reducer.reference() ); }
+        cuda_shfl_down( tmp2 , tmp , i , blockDim.x , mask );
+        if ( (int)threadIdx.x < i ) { reducer.join( tmp , tmp2 ); }
       }
 
       // Broadcast from root lane to all other lanes.
@@ -302,7 +321,9 @@ public:
       // because floating point summation is not associative
       // and thus different threads could have different results.
 
-      cuda_shfl( reducer.reference() , tmp , 0 , blockDim.x , mask );
+      cuda_shfl( tmp2 , tmp , 0 , blockDim.x , mask );
+      value = tmp2;
+      reducer.reference() = tmp2;
       #endif
     }
 
@@ -543,19 +564,37 @@ struct TeamThreadRangeBoundariesStruct<iType,CudaTeamMember> {
   const iType end;
 
   KOKKOS_INLINE_FUNCTION
-  TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& count)
+  TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, iType count)
     : member(thread_)
     , start( 0 )
     , end( count ) {}
 
   KOKKOS_INLINE_FUNCTION
-  TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_,  const iType& begin_, const iType& end_)
+  TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, iType begin_, iType end_)
     : member(thread_)
     , start( begin_ )
     , end( end_ ) {}
 };
 
+template<typename iType>
+struct TeamVectorRangeBoundariesStruct<iType,CudaTeamMember> {
+  typedef iType index_type;
+  const CudaTeamMember& member;
+  const iType start;
+  const iType end;
 
+  KOKKOS_INLINE_FUNCTION
+  TeamVectorRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& count)
+    : member(thread_)
+    , start( 0 )
+    , end( count ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  TeamVectorRangeBoundariesStruct (const CudaTeamMember& thread_,  const iType& begin_, const iType& end_)
+    : member(thread_)
+    , start( begin_ )
+    , end( end_ ) {}
+};
 
 template<typename iType>
 struct ThreadVectorRangeBoundariesStruct<iType,CudaTeamMember> {
@@ -564,19 +603,19 @@ struct ThreadVectorRangeBoundariesStruct<iType,CudaTeamMember> {
   const index_type end;
 
   KOKKOS_INLINE_FUNCTION
-  ThreadVectorRangeBoundariesStruct (const CudaTeamMember, const index_type& count)
+  ThreadVectorRangeBoundariesStruct (const CudaTeamMember, index_type count)
     : start( static_cast<index_type>(0) ), end( count ) {}
 
   KOKKOS_INLINE_FUNCTION
-  ThreadVectorRangeBoundariesStruct (const index_type& count)
+  ThreadVectorRangeBoundariesStruct (index_type count)
     : start( static_cast<index_type>(0) ), end( count ) {}
 
   KOKKOS_INLINE_FUNCTION
-  ThreadVectorRangeBoundariesStruct (const CudaTeamMember, const index_type& arg_begin, const index_type& arg_end)
+  ThreadVectorRangeBoundariesStruct (const CudaTeamMember, index_type arg_begin, index_type arg_end)
     : start( arg_begin ), end( arg_end ) {}
 
   KOKKOS_INLINE_FUNCTION
-  ThreadVectorRangeBoundariesStruct (const index_type& arg_begin, const index_type& arg_end)
+  ThreadVectorRangeBoundariesStruct (index_type arg_begin, index_type arg_end)
     : start( arg_begin ), end( arg_end ) {}
 };
 
@@ -585,7 +624,7 @@ struct ThreadVectorRangeBoundariesStruct<iType,CudaTeamMember> {
 template<typename iType>
 KOKKOS_INLINE_FUNCTION
 Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >
-TeamThreadRange( const Impl::CudaTeamMember & thread, const iType & count ) {
+TeamThreadRange( const Impl::CudaTeamMember & thread, iType count ) {
   return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, count );
 }
 
@@ -593,22 +632,38 @@ template< typename iType1, typename iType2 >
 KOKKOS_INLINE_FUNCTION
 Impl::TeamThreadRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type,
                                        Impl::CudaTeamMember >
-TeamThreadRange( const Impl::CudaTeamMember & thread, const iType1 & begin, const iType2 & end ) {
+TeamThreadRange( const Impl::CudaTeamMember & thread, iType1 begin, iType2 end ) {
   typedef typename std::common_type< iType1, iType2 >::type iType;
   return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, iType(begin), iType(end) );
 }
 
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamVectorRangeBoundariesStruct< iType, Impl::CudaTeamMember >
+TeamVectorRange( const Impl::CudaTeamMember & thread, const iType & count ) {
+  return Impl::TeamVectorRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, count );
+}
+
+template< typename iType1, typename iType2 >
+KOKKOS_INLINE_FUNCTION
+Impl::TeamVectorRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type,
+                                       Impl::CudaTeamMember >
+TeamVectorRange( const Impl::CudaTeamMember & thread, const iType1 & begin, const iType2 & end ) {
+  typedef typename std::common_type< iType1, iType2 >::type iType;
+  return Impl::TeamVectorRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, iType(begin), iType(end) );
+}
+
 template<typename iType>
 KOKKOS_INLINE_FUNCTION
 Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >
-ThreadVectorRange(const Impl::CudaTeamMember& thread, const iType& count) {
+ThreadVectorRange(const Impl::CudaTeamMember& thread, iType count) {
   return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >(thread,count);
 }
 
 template<typename iType>
 KOKKOS_INLINE_FUNCTION
 Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >
-ThreadVectorRange(const Impl::CudaTeamMember& thread, const iType& arg_begin, const iType& arg_end) {
+ThreadVectorRange(const Impl::CudaTeamMember& thread, iType arg_begin, iType arg_end) {
   return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >(thread,arg_begin,arg_end);
 }
 
@@ -667,16 +722,16 @@ parallel_reduce
   )
 {
 #ifdef __CUDA_ARCH__
-
-  reducer.init( reducer.reference() );
+  typename ReducerType::value_type value;
+  reducer.init( value );
 
   for( iType i = loop_boundaries.start + threadIdx.y
      ; i < loop_boundaries.end
      ; i += blockDim.y ) {
-    closure(i,reducer.reference());
+    closure(i,value);
   }
 
-  loop_boundaries.member.team_reduce( reducer );
+  loop_boundaries.member.team_reduce( reducer, value );
 
 #endif
 }
@@ -701,19 +756,88 @@ parallel_reduce
   )
 {
 #ifdef __CUDA_ARCH__
-
-  Kokkos::Sum<ValueType> reducer(result);
+  ValueType val;
+  Kokkos::Sum<ValueType> reducer(val);
 
   reducer.init( reducer.reference() );
 
   for( iType i = loop_boundaries.start + threadIdx.y
      ; i < loop_boundaries.end
      ; i += blockDim.y ) {
-    closure(i,result);
+    closure(i,val);
   }
 
-  loop_boundaries.member.team_reduce( reducer );
+  loop_boundaries.member.team_reduce( reducer , val);
+  result = reducer.reference();
+#endif
+}
 
+template<typename iType, class Closure >
+KOKKOS_INLINE_FUNCTION
+void parallel_for
+  ( const Impl::TeamVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember>&
+      loop_boundaries
+  , const Closure & closure
+  )
+{
+  #ifdef __CUDA_ARCH__
+  for( iType i = loop_boundaries.start + threadIdx.y * blockDim.x + threadIdx.x
+     ; i < loop_boundaries.end
+     ; i += blockDim.y*blockDim.x )
+    closure(i);
+  #endif
+}
+
+template< typename iType, class Closure, class ReducerType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type
+parallel_reduce
+  ( const Impl::TeamVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember> &
+      loop_boundaries
+  , const Closure & closure
+  , const ReducerType & reducer
+  )
+{
+#ifdef __CUDA_ARCH__
+  typename ReducerType::value_type value;
+  reducer.init( value );
+
+  for( iType i = loop_boundaries.start + threadIdx.y * blockDim.x + threadIdx.x
+     ; i < loop_boundaries.end
+     ; i += blockDim.y * blockDim.x ) {
+    closure(i,value);
+  }
+
+  loop_boundaries.member.vector_reduce( reducer, value );
+  loop_boundaries.member.team_reduce( reducer, value );
+#endif
+}
+
+template< typename iType, class Closure, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< ! Kokkos::is_reducer< ValueType >::value >::type
+parallel_reduce
+  ( const Impl::TeamVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember> &
+      loop_boundaries
+  , const Closure & closure
+  , ValueType & result
+  )
+{
+#ifdef __CUDA_ARCH__
+  ValueType val;
+  Kokkos::Sum<ValueType> reducer(val);
+
+  reducer.init( reducer.reference() );
+
+  for( iType i = loop_boundaries.start + threadIdx.y * blockDim.x + threadIdx.x
+     ; i < loop_boundaries.end
+     ; i += blockDim.y * blockDim.x ) {
+    closure(i,val);
+  }
+
+  loop_boundaries.member.vector_reduce( reducer );
+  loop_boundaries.member.team_reduce( reducer );
+  result = reducer.reference();
 #endif
 }
 
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
index af2aff8b35..2fe9d8ccf7 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
@@ -241,7 +241,7 @@ class ViewDataHandle< Traits ,
       sizeof(typename Traits::const_value_type) == 16 )
     &&
     // Random access trait
-    ( Traits::memory_traits::RandomAccess != 0 )
+    ( Traits::memory_traits::is_random_access != 0 )
   )>::type >
 {
 public:
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp
index 94e293d7c7..9c0ac470c8 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp
@@ -102,9 +102,8 @@ public:
     const dim3 grid( Kokkos::Impl::cuda_internal_multiprocessor_count() , 1 , 1 );
     const dim3 block( 1 , Kokkos::Impl::CudaTraits::WarpSize , warps_per_block );
     const int shared = 0 ;
-    const cudaStream_t stream = 0 ;
 
-    Kokkos::Impl::CudaParallelLaunch<Self>(*this, grid, block, shared, stream);
+    Kokkos::Impl::CudaParallelLaunch<Self>(*this, grid, block, shared, Cuda().impl_internal_space_instance() , false );
   }
 
   inline
diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp
new file mode 100644
index 0000000000..da9783467c
--- /dev/null
+++ b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp
@@ -0,0 +1,152 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+
+#include <Kokkos_Macros.hpp>
+
+#ifdef KOKKOS_ENABLE_HPX
+#include <Kokkos_HPX.hpp>
+
+#include <hpx/util/yield_while.hpp>
+
+namespace Kokkos {
+namespace Experimental {
+
+bool HPX::m_hpx_initialized = false;
+Kokkos::Impl::thread_buffer HPX::m_buffer;
+#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH)
+hpx::future<void> HPX::m_future = hpx::make_ready_future<void>();
+#endif
+
+int HPX::concurrency() {
+  hpx::runtime *rt = hpx::get_runtime_ptr();
+  if (rt == nullptr) {
+    return hpx::threads::hardware_concurrency();
+  } else {
+    if (hpx::threads::get_self_ptr() == nullptr) {
+      return hpx::resource::get_thread_pool(0).get_os_thread_count();
+    } else {
+      return hpx::this_thread::get_pool()->get_os_thread_count();
+    }
+  }
+}
+
+void HPX::impl_initialize(int thread_count) {
+  hpx::runtime *rt = hpx::get_runtime_ptr();
+  if (rt == nullptr) {
+    std::vector<std::string> config = {
+        "hpx.os_threads=" + std::to_string(thread_count),
+#ifdef KOKKOS_DEBUG
+        "--hpx:attach-debugger=exception",
+#endif
+    };
+    int argc_hpx = 1;
+    char name[] = "kokkos_hpx";
+    char *argv_hpx[] = {name, nullptr};
+    hpx::start(nullptr, argc_hpx, argv_hpx, config);
+
+    // NOTE: Wait for runtime to start. hpx::start returns as soon as
+    // possible, meaning some operations are not allowed immediately
+    // after hpx::start. Notably, hpx::stop needs state_running. This
+    // needs to be fixed in HPX itself.
+
+    // Get runtime pointer again after it has been started.
+    rt = hpx::get_runtime_ptr();
+    hpx::util::yield_while(
+        [rt]() { return rt->get_state() < hpx::state_running; });
+
+    m_hpx_initialized = true;
+  }
+}
+
+void HPX::impl_initialize() {
+  hpx::runtime *rt = hpx::get_runtime_ptr();
+  if (rt == nullptr) {
+    std::vector<std::string> config = {
+#ifdef KOKKOS_DEBUG
+        "--hpx:attach-debugger=exception",
+#endif
+    };
+    int argc_hpx = 1;
+    char name[] = "kokkos_hpx";
+    char *argv_hpx[] = {name, nullptr};
+    hpx::start(nullptr, argc_hpx, argv_hpx, config);
+
+    // NOTE: Wait for runtime to start. hpx::start returns as soon as
+    // possible, meaning some operations are not allowed immediately
+    // after hpx::start. Notably, hpx::stop needs state_running. This
+    // needs to be fixed in HPX itself.
+
+    // Get runtime pointer again after it has been started.
+    rt = hpx::get_runtime_ptr();
+    hpx::util::yield_while(
+        [rt]() { return rt->get_state() < hpx::state_running; });
+
+    m_hpx_initialized = true;
+  }
+}
+
+bool HPX::impl_is_initialized() noexcept {
+  hpx::runtime *rt = hpx::get_runtime_ptr();
+  return rt != nullptr;
+}
+
+void HPX::impl_finalize() {
+  if (m_hpx_initialized) {
+    hpx::runtime *rt = hpx::get_runtime_ptr();
+    if (rt != nullptr) {
+      hpx::apply([]() { hpx::finalize(); });
+      hpx::stop();
+    } else {
+      Kokkos::abort("Kokkos::Experimental::HPX::impl_finalize: Kokkos started "
+                    "HPX but something else already stopped HPX\n");
+    }
+  }
+}
+
+} // namespace Experimental
+} // namespace Kokkos
+
+#else
+void KOKKOS_CORE_SRC_IMPL_HPX_PREVENT_LINK_ERROR() {}
+#endif //#ifdef KOKKOS_ENABLE_HPX
diff --git a/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.cpp
similarity index 76%
rename from lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp
rename to lib/kokkos/core/src/HPX/Kokkos_HPX_Task.cpp
index d001e0a88c..df7c403685 100644
--- a/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp
+++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.cpp
@@ -41,38 +41,25 @@
 //@HEADER
 */
 
-#ifndef KOKKOS_STATICASSERT_HPP
-#define KOKKOS_STATICASSERT_HPP
+#include <Kokkos_Macros.hpp>
+#if defined(KOKKOS_ENABLE_HPX) && defined(KOKKOS_ENABLE_TASKDAG)
+
+#include <Kokkos_Core.hpp>
+
+#include <impl/Kokkos_TaskQueue_impl.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
 
 namespace Kokkos {
 namespace Impl {
 
-template < bool , class T = void >
-struct StaticAssert ;
-
-template< class T >
-struct StaticAssert< true , T > {
-  typedef T type ;
-  static const bool value = true ;
-};
-
-template < class A , class B >
-struct StaticAssertSame ;
-
-template < class A >
-struct StaticAssertSame<A,A> { typedef A type ; };
-
-template < class A , class B >
-struct StaticAssertAssignable ;
-
-template < class A >
-struct StaticAssertAssignable<A,A> { typedef A type ; };
-
-template < class A >
-struct StaticAssertAssignable< const A , A > { typedef const A type ; };
+template class TaskQueue<Kokkos::Experimental::HPX,
+                         Kokkos::Experimental::HPX::memory_space>;
 
 } // namespace Impl
 } // namespace Kokkos
 
-#endif /* KOKKOS_STATICASSERT_HPP */
-
+#else
+void KOKKOS_CORE_SRC_IMPL_HPX_TASK_PREVENT_LINK_ERROR() {}
+#endif // #if defined( KOKKOS_ENABLE_HPX ) && defined( KOKKOS_ENABLE_TASKDAG )
diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.hpp
new file mode 100644
index 0000000000..c3a14efee6
--- /dev/null
+++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.hpp
@@ -0,0 +1,298 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_HPX_TASK_HPP
+#define KOKKOS_HPX_TASK_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined(KOKKOS_ENABLE_HPX) && defined(KOKKOS_ENABLE_TASKDAG)
+
+#include <Kokkos_TaskScheduler_fwd.hpp>
+
+#include <Kokkos_HPX.hpp>
+
+#include <hpx/apply.hpp>
+#include <hpx/lcos/local/counting_semaphore.hpp>
+
+#include <type_traits>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template <class QueueType>
+class TaskQueueSpecialization<
+    SimpleTaskScheduler<Kokkos::Experimental::HPX, QueueType>> {
+public:
+  using execution_space = Kokkos::Experimental::HPX;
+  using scheduler_type =
+      SimpleTaskScheduler<Kokkos::Experimental::HPX, QueueType>;
+  using member_type =
+      TaskTeamMemberAdapter<Kokkos::Impl::HPXTeamMember, scheduler_type>;
+  using memory_space = Kokkos::HostSpace;
+
+  static void execute(scheduler_type const &scheduler) {
+    // NOTE: We create an instance so that we can use dispatch_execute_task.
+    // This is not necessarily the most efficient, but can be improved later.
+    TaskQueueSpecialization<scheduler_type> task_queue;
+    task_queue.scheduler = &scheduler;
+    Kokkos::Impl::dispatch_execute_task(&task_queue);
+    Kokkos::Experimental::HPX().fence();
+  }
+
+  // Must provide task queue execution function
+  void execute_task() const {
+    using hpx::apply;
+    using hpx::lcos::local::counting_semaphore;
+    using task_base_type = typename scheduler_type::task_base_type;
+
+    const int num_worker_threads = Kokkos::Experimental::HPX::concurrency();
+
+    thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer();
+    buffer.resize(num_worker_threads, 512);
+
+    auto &queue = scheduler->queue();
+
+    counting_semaphore sem(0);
+
+    for (int thread = 0; thread < num_worker_threads; ++thread) {
+      apply([this, &sem, &queue, &buffer, num_worker_threads, thread]() {
+        // NOTE: This implementation has been simplified based on the
+        // assumption that team_size = 1. The HPX backend currently only
+        // supports a team size of 1.
+        std::size_t t = Kokkos::Experimental::HPX::impl_hardware_thread_id();
+
+        buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id());
+        HPXTeamMember member(TeamPolicyInternal<Kokkos::Experimental::HPX>(
+                                 Kokkos::Experimental::HPX(), num_worker_threads, 1),
+                             0, t, buffer.get(t), 512);
+
+        member_type single_exec(*scheduler, member);
+        member_type &team_exec = single_exec;
+
+        auto &team_scheduler = team_exec.scheduler();
+        auto current_task = OptionalRef<task_base_type>(nullptr);
+
+        while (!queue.is_done()) {
+          current_task =
+              queue.pop_ready_task(team_scheduler.team_scheduler_info());
+
+          if (current_task) {
+            KOKKOS_ASSERT(current_task->is_single_runnable() ||
+                          current_task->is_team_runnable());
+            current_task->as_runnable_task().run(single_exec);
+            queue.complete((*std::move(current_task)).as_runnable_task(),
+                           team_scheduler.team_scheduler_info());
+          }
+        }
+
+        sem.signal(1);
+      });
+    }
+
+    sem.wait(num_worker_threads);
+  }
+
+  static uint32_t get_max_team_count(execution_space const &espace) {
+    return static_cast<uint32_t>(espace.concurrency());
+  }
+
+  template <typename TaskType>
+  static void get_function_pointer(typename TaskType::function_type &ptr,
+                                   typename TaskType::destroy_type &dtor) {
+    ptr = TaskType::apply;
+    dtor = TaskType::destroy;
+  }
+
+private:
+  const scheduler_type *scheduler;
+};
+
+template <class Scheduler>
+class TaskQueueSpecializationConstrained<
+    Scheduler, typename std::enable_if<
+                   std::is_same<typename Scheduler::execution_space,
+                                Kokkos::Experimental::HPX>::value>::type> {
+public:
+  using execution_space = Kokkos::Experimental::HPX;
+  using scheduler_type = Scheduler;
+  using member_type =
+      TaskTeamMemberAdapter<Kokkos::Impl::HPXTeamMember, scheduler_type>;
+  using memory_space = Kokkos::HostSpace;
+
+  static void
+  iff_single_thread_recursive_execute(scheduler_type const &scheduler) {
+    using task_base_type = typename scheduler_type::task_base;
+    using queue_type = typename scheduler_type::queue_type;
+
+    if (1 == Kokkos::Experimental::HPX::concurrency()) {
+      task_base_type *const end = (task_base_type *)task_base_type::EndTag;
+      task_base_type *task = end;
+
+      HPXTeamMember member(TeamPolicyInternal<Kokkos::Experimental::HPX>(
+                               Kokkos::Experimental::HPX(), 1, 1),
+                           0, 0, nullptr, 0);
+      member_type single_exec(scheduler, member);
+
+      do {
+        task = end;
+
+        // Loop by priority and then type
+        for (int i = 0; i < queue_type::NumQueue && end == task; ++i) {
+          for (int j = 0; j < 2 && end == task; ++j) {
+            task =
+                queue_type::pop_ready_task(&scheduler.m_queue->m_ready[i][j]);
+          }
+        }
+
+        if (end == task)
+          break;
+
+        (*task->m_apply)(task, &single_exec);
+
+        scheduler.m_queue->complete(task);
+
+      } while (true);
+    }
+  }
+
+  static void execute(scheduler_type const &scheduler) {
+    // NOTE: We create an instance so that we can use dispatch_execute_task.
+    // This is not necessarily the most efficient, but can be improved later.
+    TaskQueueSpecializationConstrained<scheduler_type> task_queue;
+    task_queue.scheduler = &scheduler;
+    Kokkos::Impl::dispatch_execute_task(&task_queue);
+    Kokkos::Experimental::HPX().fence();
+  }
+
+  // Must provide task queue execution function
+  void execute_task() const {
+    using hpx::apply;
+    using hpx::lcos::local::counting_semaphore;
+    using task_base_type = typename scheduler_type::task_base;
+    using queue_type = typename scheduler_type::queue_type;
+
+    const int num_worker_threads = Kokkos::Experimental::HPX::concurrency();
+    static task_base_type *const end = (task_base_type *)task_base_type::EndTag;
+    constexpr task_base_type *no_more_tasks_sentinel = nullptr;
+
+    thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer();
+    buffer.resize(num_worker_threads, 512);
+
+    auto &queue = scheduler->queue();
+    queue.initialize_team_queues(num_worker_threads);
+
+    counting_semaphore sem(0);
+
+    for (int thread = 0; thread < num_worker_threads; ++thread) {
+      apply([this, &sem, &buffer, num_worker_threads, thread]() {
+        // NOTE: This implementation has been simplified based on the assumption
+        // that team_size = 1. The HPX backend currently only supports a team
+        // size of 1.
+        std::size_t t = Kokkos::Experimental::HPX::impl_hardware_thread_id();
+
+        buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id());
+        HPXTeamMember member(
+            TeamPolicyInternal<Kokkos::Experimental::HPX>(
+                Kokkos::Experimental::HPX(), num_worker_threads, 1),
+            0, t, buffer.get(t), 512);
+
+        member_type single_exec(*scheduler, member);
+        member_type &team_exec = single_exec;
+
+        auto &team_queue = team_exec.scheduler().queue();
+        task_base_type *task = no_more_tasks_sentinel;
+
+        do {
+          if (task != no_more_tasks_sentinel && task != end) {
+            team_queue.complete(task);
+          }
+
+          if (*((volatile int *)&team_queue.m_ready_count) > 0) {
+            task = end;
+            for (int i = 0; i < queue_type::NumQueue && end == task; ++i) {
+              for (int j = 0; j < 2 && end == task; ++j) {
+                task = queue_type::pop_ready_task(&team_queue.m_ready[i][j]);
+              }
+            }
+          } else {
+            task = team_queue.attempt_to_steal_task();
+          }
+
+          if (task != no_more_tasks_sentinel && task != end) {
+            (*task->m_apply)(task, &single_exec);
+          }
+        } while (task != no_more_tasks_sentinel);
+
+        sem.signal(1);
+      });
+    }
+
+    sem.wait(num_worker_threads);
+  }
+
+  template <typename TaskType>
+  static void get_function_pointer(typename TaskType::function_type &ptr,
+                                   typename TaskType::destroy_type &dtor) {
+    ptr = TaskType::apply;
+    dtor = TaskType::destroy;
+  }
+
+private:
+  const scheduler_type *scheduler;
+};
+
+extern template class TaskQueue<
+    Kokkos::Experimental::HPX,
+    typename Kokkos::Experimental::HPX::memory_space>;
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_HPX_TASK_HPP */
diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIAvail.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIAvail.hpp
new file mode 100644
index 0000000000..bbc1b33bf9
--- /dev/null
+++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIAvail.hpp
@@ -0,0 +1,57 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_HPX_VIEWETIAVAIL_HPP
+#define KOKKOS_HPX_VIEWETIAVAIL_HPP
+
+namespace Kokkos {
+namespace Impl {
+#define KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE Kokkos::Experimental::HPX
+
+#include<eti/common/Kokkos_ViewFillCopyETIAvail_Macros.hpp>
+
+#undef KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE
+}
+}
+#endif
+
diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIDecl.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIDecl.hpp
new file mode 100644
index 0000000000..aa1c2f1518
--- /dev/null
+++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIDecl.hpp
@@ -0,0 +1,57 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_HPX_VIEWETIDECL_HPP
+#define KOKKOS_HPX_VIEWETIDECL_HPP
+
+namespace Kokkos {
+namespace Impl {
+#define KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE Kokkos::Experimental::HPX
+
+#include<eti/common/Kokkos_ViewFillCopyETIDecl_Macros.hpp>
+
+#undef KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE
+}
+}
+#endif
+
diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX_WorkGraphPolicy.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_WorkGraphPolicy.hpp
new file mode 100644
index 0000000000..4dd28dd994
--- /dev/null
+++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_WorkGraphPolicy.hpp
@@ -0,0 +1,116 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_HPX_WORKGRAPHPOLICY_HPP
+#define KOKKOS_HPX_WORKGRAPHPOLICY_HPP
+
+#include <hpx/apply.hpp>
+#include <hpx/lcos/local/counting_semaphore.hpp>
+
+namespace Kokkos {
+namespace Impl {
+
+template <class FunctorType, class... Traits>
+class ParallelFor<FunctorType, Kokkos::WorkGraphPolicy<Traits...>,
+                  Kokkos::Experimental::HPX> {
+private:
+  using Policy = Kokkos::WorkGraphPolicy<Traits...>;
+  using WorkTag = typename Policy::work_tag;
+
+  Policy m_policy;
+  FunctorType m_functor;
+
+  template <class TagType>
+  typename std::enable_if<std::is_same<TagType, void>::value>::type
+  execute_functor(const std::int32_t w) const noexcept {
+    m_functor(w);
+  }
+
+  template <class TagType>
+  typename std::enable_if<!std::is_same<TagType, void>::value>::type
+  execute_functor(const std::int32_t w) const noexcept {
+    const TagType t{};
+    m_functor(t, w);
+  }
+
+public:
+  void execute() const {
+    dispatch_execute_task(this);
+    Kokkos::Experimental::HPX().fence();
+  }
+
+  void execute_task() const {
+    const int num_worker_threads = Kokkos::Experimental::HPX::concurrency();
+
+    using hpx::apply;
+    using hpx::lcos::local::counting_semaphore;
+
+    counting_semaphore sem(0);
+
+    for (int thread = 0; thread < num_worker_threads; ++thread) {
+      apply([this, &sem]() {
+        std::int32_t w = m_policy.pop_work();
+        while (w != Policy::COMPLETED_TOKEN) {
+          if (w != Policy::END_TOKEN) {
+            execute_functor<WorkTag>(w);
+            m_policy.completed_work(w);
+          }
+
+          w = m_policy.pop_work();
+        }
+
+        sem.signal(1);
+      });
+    }
+
+    sem.wait(num_worker_threads);
+  }
+
+  inline ParallelFor(const FunctorType &arg_functor, const Policy &arg_policy)
+      : m_policy(arg_policy), m_functor(arg_functor) {}
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* #define KOKKOS_HPX_WORKGRAPHPOLICY_HPP */
diff --git a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
index fb0d6cde84..1972aa485b 100644
--- a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
+++ b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
@@ -125,6 +125,8 @@ struct MDRangePolicy
   using traits = Kokkos::Impl::PolicyTraits<Properties ...>;
   using range_policy = RangePolicy<Properties...>;
 
+  typename traits::execution_space m_space;
+
   using impl_range_policy = RangePolicy< typename traits::execution_space
                                        , typename traits::schedule_type
                                        , typename traits::index_type
@@ -132,6 +134,9 @@ struct MDRangePolicy
 
   typedef MDRangePolicy execution_policy; // needed for is_execution_space interrogation
 
+  template<class ... OtherProperties>
+  friend struct MDRangePolicy;
+
   static_assert( !std::is_same<typename traits::iteration_pattern,void>::value
                , "Kokkos Error: MD iteration pattern not defined" );
 
@@ -192,13 +197,54 @@ struct MDRangePolicy
   static constexpr int Right = static_cast<int>( Iterate::Right );
   static constexpr int Left  = static_cast<int>( Iterate::Left );
 
+  KOKKOS_INLINE_FUNCTION const typename traits::execution_space & space() const { return m_space ; }
+  template < typename LT , typename UT , typename TT = array_index_type >
+  MDRangePolicy(std::initializer_list<LT> const& lower, std::initializer_list<UT> const& upper, std::initializer_list<TT> const& tile = {} )
+    : m_space() {
+    init(lower, upper, tile);
+  }
+
+  template < typename LT , typename UT , typename TT = array_index_type >
+  MDRangePolicy(const typename traits::execution_space & work_space,
+    std::initializer_list<LT> const& lower, std::initializer_list<UT> const& upper, std::initializer_list<TT> const& tile = {} )
+    : m_space( work_space ) {
+    init(lower, upper, tile);
+  }
+
   MDRangePolicy( point_type const& lower, point_type const& upper, tile_type const& tile = tile_type{} )
-    : m_lower(lower)
+    : m_space()
+    , m_lower(lower)
     , m_upper(upper)
     , m_tile(tile)
     , m_num_tiles(1)
-    , m_prod_tile_dims(1)
-  {
+    , m_prod_tile_dims(1) {
+    init();
+  }
+
+  MDRangePolicy( const typename traits::execution_space & work_space,
+    point_type const& lower, point_type const& upper, tile_type const& tile = tile_type{} )
+    : m_space( work_space )
+    , m_lower(lower)
+    , m_upper(upper)
+    , m_tile(tile)
+    , m_num_tiles(1)
+    , m_prod_tile_dims(1) {
+    init();
+  }
+
+  template<class ... OtherProperties>
+  MDRangePolicy( const MDRangePolicy<OtherProperties...> p ):
+     m_space(p.m_space),
+     m_lower(p.m_lower),
+     m_upper(p.m_upper),
+     m_tile(p.m_tile),
+     m_tile_end(p.m_tile_end),
+     m_num_tiles(p.m_num_tiles),
+     m_prod_tile_dims(p.m_prod_tile_dims) {}
+
+private:
+
+  void init() {
     // Host
     if ( true
        #if defined(KOKKOS_ENABLE_CUDA)
@@ -211,7 +257,7 @@ struct MDRangePolicy
     {
       index_type span;
       for (int i=0; i<rank; ++i) {
-        span = upper[i] - lower[i];
+        span = m_upper[i] - m_lower[i];
         if ( m_tile[i] <= 0 ) {
           if (  ((int)inner_direction == (int)Right && (i < rank-1))
               || ((int)inner_direction == (int)Left && (i > 0)) )
@@ -311,11 +357,9 @@ struct MDRangePolicy
     #endif
   }
 
-
   template < typename LT , typename UT , typename TT = array_index_type >
-  MDRangePolicy( std::initializer_list<LT> const& lower, std::initializer_list<UT> const& upper, std::initializer_list<TT> const& tile = {} )
+  void init( std::initializer_list<LT> const& lower, std::initializer_list<UT> const& upper, std::initializer_list<TT> const& tile = {} )
   {
-
     if(static_cast<int>(m_lower.size()) != rank || static_cast<int>(m_upper.size()) != rank)
       Kokkos::abort("MDRangePolicy: Constructor initializer lists have wrong size");
 
@@ -589,5 +633,26 @@ void md_parallel_reduce( const std::string& str
 } } // namespace Kokkos::Experimental
 #endif
 
+namespace Kokkos {
+namespace Experimental {
+namespace Impl {
+
+template<unsigned long P, class ... Properties>
+struct PolicyPropertyAdaptor<WorkItemProperty::ImplWorkItemProperty<P>,MDRangePolicy<Properties...>> {
+  typedef MDRangePolicy<Properties...> policy_in_t;
+  typedef MDRangePolicy<typename policy_in_t::traits::execution_space,
+                      typename policy_in_t::traits::schedule_type,
+                      typename policy_in_t::traits::work_tag,
+                      typename policy_in_t::traits::index_type,
+                      typename policy_in_t::traits::iteration_pattern,
+                      typename policy_in_t::traits::launch_bounds,
+                      WorkItemProperty::ImplWorkItemProperty<P>> policy_out_t;
+};
+
+}
+}
+}
+
+
 #endif //KOKKOS_CORE_EXP_MD_RANGE_POLICY_HPP
 
diff --git a/lib/kokkos/core/src/Kokkos_Atomic.hpp b/lib/kokkos/core/src/Kokkos_Atomic.hpp
index cf0f25969d..c2268bd35f 100644
--- a/lib/kokkos/core/src/Kokkos_Atomic.hpp
+++ b/lib/kokkos/core/src/Kokkos_Atomic.hpp
@@ -90,6 +90,7 @@
 #if ! defined( KOKKOS_ENABLE_GNU_ATOMICS ) && \
     ! defined( KOKKOS_ENABLE_INTEL_ATOMICS ) && \
     ! defined( KOKKOS_ENABLE_OPENMP_ATOMICS ) && \
+    ! defined( KOKKOS_ENABLE_STD_ATOMICS ) && \
     ! defined( KOKKOS_ENABLE_SERIAL_ATOMICS )
 
 // Compiling for non-Cuda atomic implementation has not been pre-selected.
@@ -168,6 +169,12 @@ const char * atomic_query_version()
 
 } // namespace Kokkos
 
+//----------------------------------------------------------------------------
+// Atomic Memory Orders
+//
+// Implements Strongly-typed analogs of C++ standard memory orders
+#include "impl/Kokkos_Atomic_Memory_Order.hpp"
+
 #if defined( KOKKOS_ENABLE_ROCM )
 namespace Kokkos {
 namespace Impl {
@@ -287,6 +294,14 @@ void unlock_address_rocm_space(void* ptr);
 #ifndef _WIN32
 #include "impl/Kokkos_Atomic_Generic.hpp"
 #endif
+
+//----------------------------------------------------------------------------
+// Provide atomic loads and stores with memory order semantics
+
+#include "impl/Kokkos_Atomic_Load.hpp"
+#include "impl/Kokkos_Atomic_Store.hpp"
+
+
 //----------------------------------------------------------------------------
 // This atomic-style macro should be an inlined function, not a macro
 
diff --git a/lib/kokkos/core/src/Kokkos_Complex.hpp b/lib/kokkos/core/src/Kokkos_Complex.hpp
index 08cbba3b31..a3ada5d55e 100644
--- a/lib/kokkos/core/src/Kokkos_Complex.hpp
+++ b/lib/kokkos/core/src/Kokkos_Complex.hpp
@@ -631,8 +631,10 @@ RealType real (const complex<RealType>& x) {
 template<class RealType>
 KOKKOS_INLINE_FUNCTION
 RealType abs (const complex<RealType>& x) {
-  // FIXME (mfh 31 Oct 2014) Scale to avoid unwarranted overflow.
-  return std::sqrt (real (x) * real (x) + imag (x) * imag (x));
+#ifndef __CUDA_ARCH__
+  using std::hypot;
+#endif
+  return hypot(x.real(),x.imag());
 }
 
 //! Power of a complex number
diff --git a/lib/kokkos/core/src/Kokkos_Concepts.hpp b/lib/kokkos/core/src/Kokkos_Concepts.hpp
index 117469b0a2..98ae141de4 100644
--- a/lib/kokkos/core/src/Kokkos_Concepts.hpp
+++ b/lib/kokkos/core/src/Kokkos_Concepts.hpp
@@ -79,6 +79,45 @@ struct IndexType
   using type = T;
 };
 
+namespace Experimental {
+  struct WorkItemProperty {
+    template<unsigned long Property>
+    struct ImplWorkItemProperty {
+      static const unsigned value = Property;
+      using work_item_property = ImplWorkItemProperty<Property>;
+    };
+
+    constexpr static const ImplWorkItemProperty<0> None = ImplWorkItemProperty<0>();
+    constexpr static const ImplWorkItemProperty<1> HintLightWeight = ImplWorkItemProperty<1>();
+    constexpr static const ImplWorkItemProperty<2> HintHeavyWeight = ImplWorkItemProperty<2>();
+    constexpr static const ImplWorkItemProperty<4> HintRegular = ImplWorkItemProperty<4>();
+    constexpr static const ImplWorkItemProperty<8> HintIrregular = ImplWorkItemProperty<8>();
+    typedef ImplWorkItemProperty<0> None_t;
+    typedef ImplWorkItemProperty<1> HintLightWeight_t;
+    typedef ImplWorkItemProperty<2> HintHeavyWeight_t;
+    typedef ImplWorkItemProperty<4> HintRegular_t;
+    typedef ImplWorkItemProperty<8> HintIrregular_t;
+  };
+
+template<unsigned long pv1, unsigned long pv2>
+inline constexpr WorkItemProperty::ImplWorkItemProperty<pv1|pv2> operator |
+  (WorkItemProperty::ImplWorkItemProperty<pv1>, WorkItemProperty::ImplWorkItemProperty<pv2>) {
+  return WorkItemProperty::ImplWorkItemProperty<pv1|pv2>();
+}
+
+template<unsigned long pv1, unsigned long pv2>
+inline constexpr WorkItemProperty::ImplWorkItemProperty<pv1&pv2> operator &
+  (WorkItemProperty::ImplWorkItemProperty<pv1>, WorkItemProperty::ImplWorkItemProperty<pv2>) {
+  return WorkItemProperty::ImplWorkItemProperty<pv1&pv2>();
+}
+
+template<unsigned long pv1, unsigned long pv2>
+inline constexpr bool operator == (WorkItemProperty::ImplWorkItemProperty<pv1>, WorkItemProperty::ImplWorkItemProperty<pv2>) {
+  return pv1 ==  pv2;
+}
+
+}
+
 /**\brief Specify Launch Bounds for CUDA execution.
  *
  *  If no launch bounds specified then do not set launch bounds.
@@ -105,9 +144,13 @@ namespace Kokkos {
   template< typename T > struct is_ ## CONCEPT { \
   private: \
     template< typename , typename = std::true_type > struct have : std::false_type {}; \
-    template< typename U > struct have<U,typename std::is_same< \
-     typename std::remove_cv<U>::type, \
-     typename std::remove_cv<typename U:: CONCEPT>::type \
+    template< typename U > struct have<U,typename std::is_base_of< \
+     typename std::remove_cv<typename U:: CONCEPT>::type, \
+     typename std::remove_cv<U>::type \
+   >::type> : std::true_type {}; \
+    template< typename U > struct have<U,typename std::is_base_of< \
+     typename std::remove_cv<typename U:: CONCEPT ## _type>::type, \
+     typename std::remove_cv<U>::type \
    >::type> : std::true_type {}; \
   public: \
     enum { value = is_ ## CONCEPT::template have<T>::value }; \
@@ -121,6 +164,9 @@ KOKKOS_IMPL_IS_CONCEPT( execution_space )
 KOKKOS_IMPL_IS_CONCEPT( execution_policy )
 KOKKOS_IMPL_IS_CONCEPT( array_layout )
 KOKKOS_IMPL_IS_CONCEPT( reducer )
+namespace Experimental {
+KOKKOS_IMPL_IS_CONCEPT( work_item_property )
+}
 
 namespace Impl {
 
@@ -138,6 +184,8 @@ KOKKOS_IMPL_IS_CONCEPT( iteration_pattern )
 KOKKOS_IMPL_IS_CONCEPT( schedule_type )
 KOKKOS_IMPL_IS_CONCEPT( index_type )
 KOKKOS_IMPL_IS_CONCEPT( launch_bounds )
+KOKKOS_IMPL_IS_CONCEPT( thread_team_member )
+KOKKOS_IMPL_IS_CONCEPT( host_thread_team_member )
 
 }
 
diff --git a/lib/kokkos/core/src/Kokkos_CopyViews.hpp b/lib/kokkos/core/src/Kokkos_CopyViews.hpp
index 31605c9d39..f919fdb755 100644
--- a/lib/kokkos/core/src/Kokkos_CopyViews.hpp
+++ b/lib/kokkos/core/src/Kokkos_CopyViews.hpp
@@ -186,9 +186,9 @@ struct ViewFill<ViewType,Layout,ExecSpace,1,iType,KOKKOS_IMPL_COMPILING_LIBRARY>
   typedef Kokkos::RangePolicy<ExecSpace,Kokkos::IndexType<iType>> policy_type;
 
   ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewFill-1D",policy_type(0,a.extent(0)),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -206,10 +206,10 @@ struct ViewFill<ViewType,Layout,ExecSpace,2,iType,KOKKOS_IMPL_COMPILING_LIBRARY>
   typedef Kokkos::MDRangePolicy<ExecSpace,iterate_type,Kokkos::IndexType<iType>> policy_type;
 
   ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewFill-2D",
        policy_type({0,0},{a.extent(0),a.extent(1)}),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -227,10 +227,10 @@ struct ViewFill<ViewType,Layout,ExecSpace,3,iType,KOKKOS_IMPL_COMPILING_LIBRARY>
   typedef Kokkos::MDRangePolicy<ExecSpace,iterate_type,Kokkos::IndexType<iType>> policy_type;
 
   ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewFill-3D",
        policy_type({0,0,0},{a.extent(0),a.extent(1),a.extent(2)}),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -248,10 +248,10 @@ struct ViewFill<ViewType,Layout,ExecSpace,4,iType,KOKKOS_IMPL_COMPILING_LIBRARY>
   typedef Kokkos::MDRangePolicy<ExecSpace,iterate_type,Kokkos::IndexType<iType>> policy_type;
 
   ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewFill-4D",
        policy_type({0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),a.extent(3)}),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -269,10 +269,10 @@ struct ViewFill<ViewType,Layout,ExecSpace,5,iType,KOKKOS_IMPL_COMPILING_LIBRARY>
   typedef Kokkos::MDRangePolicy<ExecSpace,iterate_type,Kokkos::IndexType<iType>> policy_type;
 
   ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewFill-5D",
        policy_type({0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),a.extent(3),a.extent(4)}),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -290,10 +290,10 @@ struct ViewFill<ViewType,Layout,ExecSpace,6,iType,KOKKOS_IMPL_COMPILING_LIBRARY>
   typedef Kokkos::MDRangePolicy<ExecSpace,iterate_type,Kokkos::IndexType<iType>> policy_type;
 
   ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewFill-6D",
        policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),a.extent(3),a.extent(4),a.extent(5)}),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -311,11 +311,11 @@ struct ViewFill<ViewType,Layout,ExecSpace,7,iType,KOKKOS_IMPL_COMPILING_LIBRARY>
   typedef Kokkos::MDRangePolicy<ExecSpace,iterate_type,Kokkos::IndexType<iType>> policy_type;
 
   ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewFill-7D",
        policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),a.extent(3),
                                   a.extent(5),a.extent(6)}),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -335,11 +335,11 @@ struct ViewFill<ViewType,Layout,ExecSpace,8,iType,KOKKOS_IMPL_COMPILING_LIBRARY>
   typedef Kokkos::MDRangePolicy<ExecSpace,iterate_type,Kokkos::IndexType<iType>> policy_type;
 
   ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewFill-8D",
        policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(3),
                                   a.extent(5),a.extent(6),a.extent(7)}),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -437,10 +437,10 @@ struct ViewCopy<ViewTypeA,ViewTypeB,Layout,ExecSpace,1,iType,KOKKOS_IMPL_COMPILI
   typedef Kokkos::RangePolicy<ExecSpace,Kokkos::IndexType<iType>> policy_type;
 
   ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewCopy-1D",
        policy_type(0,a.extent(0)),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -459,10 +459,10 @@ struct ViewCopy<ViewTypeA,ViewTypeB,Layout,ExecSpace,2,iType,KOKKOS_IMPL_COMPILI
   typedef Kokkos::MDRangePolicy<ExecSpace,iterate_type,Kokkos::IndexType<iType>> policy_type;
 
   ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewCopy-2D",
        policy_type({0,0},{a.extent(0),a.extent(1)}),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -482,10 +482,10 @@ struct ViewCopy<ViewTypeA,ViewTypeB,Layout,ExecSpace,3,iType,KOKKOS_IMPL_COMPILI
   typedef Kokkos::MDRangePolicy<ExecSpace,iterate_type,Kokkos::IndexType<iType>> policy_type;
 
   ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewCopy-3D",
        policy_type({0,0,0},{a.extent(0),a.extent(1),a.extent(2)}),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -505,11 +505,11 @@ struct ViewCopy<ViewTypeA,ViewTypeB,Layout,ExecSpace,4,iType,KOKKOS_IMPL_COMPILI
   typedef Kokkos::MDRangePolicy<ExecSpace,iterate_type,Kokkos::IndexType<iType>> policy_type;
 
   ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewCopy-4D",
        policy_type({0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),
                               a.extent(3)}),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -530,11 +530,11 @@ struct ViewCopy<ViewTypeA,ViewTypeB,Layout,ExecSpace,5,iType,KOKKOS_IMPL_COMPILI
   typedef Kokkos::MDRangePolicy<ExecSpace,iterate_type,Kokkos::IndexType<iType>> policy_type;
 
   ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewCopy-5D",
        policy_type({0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),
                                 a.extent(3),a.extent(4)}),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -555,11 +555,11 @@ struct ViewCopy<ViewTypeA,ViewTypeB,Layout,ExecSpace,6,iType,KOKKOS_IMPL_COMPILI
   typedef Kokkos::MDRangePolicy<ExecSpace,iterate_type,Kokkos::IndexType<iType>> policy_type;
 
   ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewCopy-6D",
        policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),
                                   a.extent(3),a.extent(4),a.extent(5)}),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -581,11 +581,11 @@ struct ViewCopy<ViewTypeA,ViewTypeB,Layout,ExecSpace,7,iType,KOKKOS_IMPL_COMPILI
   typedef Kokkos::MDRangePolicy<ExecSpace,iterate_type,Kokkos::IndexType<iType>> policy_type;
 
   ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewCopy-7D",
        policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(3),
                                   a.extent(4),a.extent(5),a.extent(6)}),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -607,11 +607,11 @@ struct ViewCopy<ViewTypeA,ViewTypeB,Layout,ExecSpace,8,iType,KOKKOS_IMPL_COMPILI
   typedef Kokkos::MDRangePolicy<ExecSpace,iterate_type,Kokkos::IndexType<iType>> policy_type;
 
   ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) {
-    ExecSpace::fence();
+    ExecSpace().fence();
     Kokkos::parallel_for("Kokkos::ViewCopy-8D",
        policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(3),
                                   a.extent(5),a.extent(6),a.extent(7)}),*this);
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -1538,6 +1538,779 @@ void deep_copy
   }
 }
 
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+namespace Experimental {
+/** \brief  A local deep copy between views of the default specialization, compatible type,
+ *          same non-zero rank.
+ */
+template< class TeamType, class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy_contiguous(const TeamType& team, const View<DT,DP...> & dst, const View<ST,SP...> & src) {
+    Kokkos::parallel_for(Kokkos::TeamThreadRange(team, src.span()), [&] (const int& i) {
+        dst.data()[i] = src.data()[i];
+    });
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy_contiguous(const View<DT,DP...> & dst, const View<ST,SP...> & src) {
+    
+    for(size_t i=0;i<src.span();++i) {
+        dst.data()[i] = src.data()[i];
+    }
+}
+//----------------------------------------------------------------------------
+template< class TeamType, class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View<DT,DP...> & dst, 
+                                                                   const View<ST,SP...> & src,
+                                                                   typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 1 && 
+                                                                                             unsigned(ViewTraits<ST,SP...>::rank) == 1
+                                                                                           )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0);
+
+    team.team_barrier();
+    Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) {
+        dst(i) = src(i);
+    });
+    team.team_barrier();
+}
+//----------------------------------------------------------------------------
+template< class TeamType, class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View<DT,DP...> & dst, 
+                                                                   const View<ST,SP...> & src,
+                                                                   typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 2 && 
+                                                                                             unsigned(ViewTraits<ST,SP...>::rank) == 2
+                                                                                           )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0)*dst.extent(1);
+
+    if ( dst.span_is_contiguous() && src.span_is_contiguous() ) {
+        team.team_barrier();
+        local_deep_copy_contiguous(team,dst,src);
+        team.team_barrier();
+    } else {
+        team.team_barrier();
+        Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) {
+            int i0 = i%dst.extent(0);
+            int i1 = i/dst.extent(0);
+            dst(i0,i1) = src(i0,i1);
+        });
+        team.team_barrier();
+    }
+}
+//----------------------------------------------------------------------------
+template< class TeamType, class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View<DT,DP...> & dst, 
+                                                                   const View<ST,SP...> & src,
+                                                                   typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 3 && 
+                                                                                             unsigned(ViewTraits<ST,SP...>::rank) == 3
+                                                                                           )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2);
+
+    if ( dst.span_is_contiguous() && src.span_is_contiguous() ) {
+        team.team_barrier();
+        local_deep_copy_contiguous(team,dst,src);
+        team.team_barrier();
+    } else {
+        team.team_barrier();
+        Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) {
+            int i0   = i%dst.extent(0);
+            int itmp = i/dst.extent(0);
+            int i1   = itmp%dst.extent(1);
+            int i2   = itmp/dst.extent(1);
+            dst(i0,i1,i2) = src(i0,i1,i2);
+        });
+        team.team_barrier();
+    }
+}
+//----------------------------------------------------------------------------
+template< class TeamType, class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View<DT,DP...> & dst, 
+                                                                   const View<ST,SP...> & src,
+                                                                   typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 4 && 
+                                                                                             unsigned(ViewTraits<ST,SP...>::rank) == 4
+                                                                                           )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3);
+
+    if ( dst.span_is_contiguous() && src.span_is_contiguous() ) {
+        team.team_barrier();
+        local_deep_copy_contiguous(team,dst,src);
+        team.team_barrier();
+    } else {
+        team.team_barrier();
+        Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) {
+            int i0   = i%dst.extent(0);
+            int itmp = i/dst.extent(0);
+            int i1   = itmp%dst.extent(1);
+                itmp = itmp/dst.extent(1);
+            int i2   = itmp%dst.extent(2);
+            int i3   = itmp/dst.extent(2);
+            dst(i0,i1,i2,i3) = src(i0,i1,i2,i3);
+        });
+        team.team_barrier();
+    }
+}
+//----------------------------------------------------------------------------
+template< class TeamType, class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View<DT,DP...> & dst, 
+                                                                   const View<ST,SP...> & src,
+                                                                   typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 5 && 
+                                                                                             unsigned(ViewTraits<ST,SP...>::rank) == 5
+                                                                                           )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4);
+
+    if ( dst.span_is_contiguous() && src.span_is_contiguous() ) {
+        team.team_barrier();
+        local_deep_copy_contiguous(team,dst,src);
+        team.team_barrier();
+    } else {
+        team.team_barrier();
+        Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) {
+            int i0   = i%dst.extent(0);
+            int itmp = i/dst.extent(0);
+            int i1   = itmp%dst.extent(1);
+                itmp = itmp/dst.extent(1);
+            int i2   = itmp%dst.extent(2);
+                itmp = itmp/dst.extent(2);
+            int i3   = itmp%dst.extent(3);
+            int i4   = itmp/dst.extent(3);
+            dst(i0,i1,i2,i3,i4) = src(i0,i1,i2,i3,i4);
+        });
+        team.team_barrier();
+    }
+}
+//----------------------------------------------------------------------------
+template< class TeamType, class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View<DT,DP...> & dst, 
+                                                                   const View<ST,SP...> & src,
+                                                                   typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 6 && 
+                                                                                             unsigned(ViewTraits<ST,SP...>::rank) == 6
+                                                                                           )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4)*dst.extent(5);
+
+    if ( dst.span_is_contiguous() && src.span_is_contiguous() ) {
+        team.team_barrier();
+        local_deep_copy_contiguous(team,dst,src);
+        team.team_barrier();
+    } else {
+        team.team_barrier();
+        Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) {
+            int i0   = i%dst.extent(0);
+            int itmp = i/dst.extent(0);
+            int i1   = itmp%dst.extent(1);
+                itmp = itmp/dst.extent(1);
+            int i2   = itmp%dst.extent(2);
+                itmp = itmp/dst.extent(2);
+            int i3   = itmp%dst.extent(3);
+                itmp = itmp/dst.extent(3);
+            int i4   = itmp%dst.extent(4);
+            int i5   = itmp/dst.extent(4);
+            dst(i0,i1,i2,i3,i4,i5) = src(i0,i1,i2,i3,i4,i5);
+        });
+        team.team_barrier();
+    }
+}
+//----------------------------------------------------------------------------
+template< class TeamType, class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View<DT,DP...> & dst, 
+                                                                   const View<ST,SP...> & src,
+                                                                   typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 7 && 
+                                                                                             unsigned(ViewTraits<ST,SP...>::rank) == 7
+                                                                                           )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4)*dst.extent(5)*dst.extent(6);
+
+    if ( dst.span_is_contiguous() && src.span_is_contiguous() ) {
+        team.team_barrier();
+        local_deep_copy_contiguous(team,dst,src);
+        team.team_barrier();
+    } else {
+        team.team_barrier();
+        Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) {
+            int i0   = i%dst.extent(0);
+            int itmp = i/dst.extent(0);
+            int i1   = itmp%dst.extent(1);
+                itmp = itmp/dst.extent(1);
+            int i2   = itmp%dst.extent(2);
+                itmp = itmp/dst.extent(2);
+            int i3   = itmp%dst.extent(3);
+                itmp = itmp/dst.extent(3);
+            int i4   = itmp%dst.extent(4);
+                itmp = itmp/dst.extent(4);
+            int i5   = itmp%dst.extent(5);
+            int i6   = itmp/dst.extent(5);
+            dst(i0,i1,i2,i3,i4,i5,i6) = src(i0,i1,i2,i3,i4,i5,i6);
+        });
+        team.team_barrier();
+    }
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const View<DT,DP...> & dst,  
+                                             const View<ST,SP...> & src,
+                                             typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 1 && 
+                                                                       unsigned(ViewTraits<ST,SP...>::rank) == 1
+                                                                     )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0);
+
+    
+    for(size_t i=0;i<N;++i){
+        dst(i) = src(i);
+    }
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const View<DT,DP...> & dst,  
+                                             const View<ST,SP...> & src,
+                                             typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 2 && 
+                                                                       unsigned(ViewTraits<ST,SP...>::rank) == 2
+                                                                     )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    if ( dst.span_is_contiguous() && src.span_is_contiguous() ) {
+        local_deep_copy_contiguous(dst,src);
+    } else {
+        
+        for(size_t i0=0;i0<dst.extent(0);++i0)
+            for(size_t i1=0;i1<dst.extent(1);++i1)
+                dst(i0,i1) = src(i0,i1);
+    }
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const View<DT,DP...> & dst,  
+                                             const View<ST,SP...> & src,
+                                             typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 3 && 
+                                                                       unsigned(ViewTraits<ST,SP...>::rank) == 3
+                                                                     )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    if ( dst.span_is_contiguous() && src.span_is_contiguous() ) {
+        local_deep_copy_contiguous(dst,src);
+    } else {
+        
+        for(size_t i0=0;i0<dst.extent(0);++i0)
+            for(size_t i1=0;i1<dst.extent(1);++i1)
+                for(size_t i2=0;i2<dst.extent(2);++i2)
+                    dst(i0,i1,i2) = src(i0,i1,i2);
+    }
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const View<DT,DP...> & dst,  
+                                             const View<ST,SP...> & src,
+                                             typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 4 && 
+                                                                       unsigned(ViewTraits<ST,SP...>::rank) == 4
+                                                                     )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    if ( dst.span_is_contiguous() && src.span_is_contiguous() ) {
+        local_deep_copy_contiguous(dst,src);
+    } else {
+        
+        for(size_t i0=0;i0<dst.extent(0);++i0)
+            for(size_t i1=0;i1<dst.extent(1);++i1)
+                for(size_t i2=0;i2<dst.extent(2);++i2)
+                    for(size_t i3=0;i3<dst.extent(3);++i3)
+                        dst(i0,i1,i2,i3) = src(i0,i1,i2,i3);
+    }
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const View<DT,DP...> & dst,  
+                                             const View<ST,SP...> & src,
+                                             typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 5 && 
+                                                                       unsigned(ViewTraits<ST,SP...>::rank) == 5
+                                                                     )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    if ( dst.span_is_contiguous() && src.span_is_contiguous() ) {
+        local_deep_copy_contiguous(dst,src);
+    } else {
+        
+        for(size_t i0=0;i0<dst.extent(0);++i0)
+            for(size_t i1=0;i1<dst.extent(1);++i1)
+                for(size_t i2=0;i2<dst.extent(2);++i2)
+                    for(size_t i3=0;i3<dst.extent(3);++i3)
+                        for(size_t i4=0;i4<dst.extent(4);++i4)
+                            dst(i0,i1,i2,i3,i4) = src(i0,i1,i2,i3,i4);
+    }
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const View<DT,DP...> & dst,  
+                                             const View<ST,SP...> & src,
+                                             typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 6 && 
+                                                                        unsigned(ViewTraits<ST,SP...>::rank) == 6
+                                                                     )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    if ( dst.span_is_contiguous() && src.span_is_contiguous() ) {
+        local_deep_copy_contiguous(dst,src);
+    } else {
+        
+        for(size_t i0=0;i0<dst.extent(0);++i0)
+            for(size_t i1=0;i1<dst.extent(1);++i1)
+                for(size_t i2=0;i2<dst.extent(2);++i2)
+                    for(size_t i3=0;i3<dst.extent(3);++i3)
+                        for(size_t i4=0;i4<dst.extent(4);++i4)
+                            for(size_t i5=0;i5<dst.extent(5);++i5)
+                                dst(i0,i1,i2,i3,i4,i5) = src(i0,i1,i2,i3,i4,i5);
+    }
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP , class ST , class ... SP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const View<DT,DP...> & dst,  
+                                             const View<ST,SP...> & src,
+                                             typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 7 && 
+                                                                       unsigned(ViewTraits<ST,SP...>::rank) == 7
+                                                                     )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    if ( dst.span_is_contiguous() && src.span_is_contiguous() ) {
+        local_deep_copy_contiguous(dst,src);
+    } else {
+        
+        for(size_t i0=0;i0<dst.extent(0);++i0)
+            for(size_t i1=0;i1<dst.extent(1);++i1)
+                for(size_t i2=0;i2<dst.extent(2);++i2)
+                    for(size_t i3=0;i3<dst.extent(3);++i3)
+                        for(size_t i4=0;i4<dst.extent(4);++i4)
+                            for(size_t i5=0;i5<dst.extent(5);++i5)
+                                for(size_t i6=0;i6<dst.extent(6);++i6)
+                                    dst(i0,i1,i2,i3,i4,i5,i6) = src(i0,i1,i2,i3,i4,i5,i6);
+    }
+}
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+/** \brief  Deep copy a value into a view.  */
+template< class TeamType, class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy_contiguous(const TeamType& team, const View<DT,DP...> & dst, typename ViewTraits<DT,DP...>::const_value_type & value) {
+    Kokkos::parallel_for(Kokkos::TeamThreadRange(team, dst.span()), [&] (const int& i) {
+        dst.data()[i] = value;
+    });
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy_contiguous(const View<DT,DP...> & dst, typename ViewTraits<DT,DP...>::const_value_type & value) {
+    
+    for(size_t i=0;i<dst.span();++i) {
+        dst.data()[i] = value;
+    }
+}
+//----------------------------------------------------------------------------
+template< class TeamType, class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View<DT,DP...> & dst, 
+                                                                   typename ViewTraits<DT,DP...>::const_value_type & value,
+                                                                   typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 1 )>::type * = 0 )
+{
+     if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0);
+
+    team.team_barrier();
+    Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) {
+        dst(i) =  value;
+    });
+    team.team_barrier();
+}
+//----------------------------------------------------------------------------
+template< class TeamType, class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View<DT,DP...> & dst, 
+                                                                   typename ViewTraits<DT,DP...>::const_value_type & value,
+                                                                   typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 2 )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0)*dst.extent(1);
+
+    if ( dst.span_is_contiguous() ) {
+        team.team_barrier();
+        local_deep_copy_contiguous(team,dst,value);
+        team.team_barrier();
+    } else {
+        team.team_barrier();    
+        Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) {
+            int i0 = i%dst.extent(0);
+            int i1 = i/dst.extent(0);
+            dst(i0,i1) =  value;
+        });
+        team.team_barrier();
+    }
+}
+//----------------------------------------------------------------------------
+template< class TeamType, class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View<DT,DP...> & dst, 
+                                                                   typename ViewTraits<DT,DP...>::const_value_type & value,
+                                                                   typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 3 )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2);
+
+    if ( dst.span_is_contiguous() ) {
+        team.team_barrier();
+        local_deep_copy_contiguous(team,dst,value);
+        team.team_barrier();
+    } else {
+        team.team_barrier();    
+        Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) {
+            int i0   = i%dst.extent(0);
+            int itmp = i/dst.extent(0);
+            int i1   = itmp%dst.extent(1);
+            int i2   = itmp/dst.extent(1);
+            dst(i0,i1,i2) =  value;
+        });
+        team.team_barrier();
+    }
+}
+//----------------------------------------------------------------------------
+template< class TeamType, class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View<DT,DP...> & dst, 
+                                                                   typename ViewTraits<DT,DP...>::const_value_type & value,
+                                                                   typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 4 )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3);
+
+    if ( dst.span_is_contiguous() ) {
+        team.team_barrier();
+        local_deep_copy_contiguous(team,dst,value);
+        team.team_barrier();
+    } else {
+        team.team_barrier();    
+        Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) {
+            int i0   = i%dst.extent(0);
+            int itmp = i/dst.extent(0);
+            int i1   = itmp%dst.extent(1);
+                itmp = itmp/dst.extent(1);
+            int i2   = itmp%dst.extent(2);
+            int i3   = itmp/dst.extent(2);
+            dst(i0,i1,i2,i3) =  value;
+        });
+        team.team_barrier();
+    }
+}
+//----------------------------------------------------------------------------
+template< class TeamType, class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View<DT,DP...> & dst, 
+                                                                   typename ViewTraits<DT,DP...>::const_value_type & value,
+                                                                   typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 5 )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4);
+
+    if ( dst.span_is_contiguous() ) {
+        team.team_barrier();
+        local_deep_copy_contiguous(team,dst,value);
+        team.team_barrier();
+    } else {
+        team.team_barrier();    
+        Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) {
+            int i0   = i%dst.extent(0);
+            int itmp = i/dst.extent(0);
+            int i1   = itmp%dst.extent(1);
+                itmp = itmp/dst.extent(1);
+            int i2   = itmp%dst.extent(2);
+                itmp = itmp/dst.extent(2);
+            int i3   = itmp%dst.extent(3);
+            int i4   = itmp/dst.extent(3);
+            dst(i0,i1,i2,i3,i4) =  value;
+        });
+        team.team_barrier();
+    }
+}
+//----------------------------------------------------------------------------
+template< class TeamType, class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View<DT,DP...> & dst, 
+                                                                   typename ViewTraits<DT,DP...>::const_value_type & value,
+                                                                   typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 6 )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4)*dst.extent(5);
+
+    if ( dst.span_is_contiguous() ) {
+        team.team_barrier();
+        local_deep_copy_contiguous(team,dst,value);
+        team.team_barrier();
+    } else {
+        team.team_barrier();    
+        Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) {
+            int i0   = i%dst.extent(0);
+            int itmp = i/dst.extent(0);
+            int i1   = itmp%dst.extent(1);
+                itmp = itmp/dst.extent(1);
+            int i2   = itmp%dst.extent(2);
+                itmp = itmp/dst.extent(2);
+            int i3   = itmp%dst.extent(3);
+                itmp = itmp/dst.extent(3);
+            int i4   = itmp%dst.extent(4);
+            int i5   = itmp/dst.extent(4);
+            dst(i0,i1,i2,i3,i4,i5) =  value;
+        });
+        team.team_barrier();
+    }
+}
+//----------------------------------------------------------------------------
+template< class TeamType, class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View<DT,DP...> & dst, 
+                                                                   typename ViewTraits<DT,DP...>::const_value_type & value,
+                                                                   typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 7 )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4)*dst.extent(5)*dst.extent(6);
+
+    if ( dst.span_is_contiguous() ) {
+        team.team_barrier();
+        local_deep_copy_contiguous(team,dst,value);
+        team.team_barrier();
+    } else {
+        team.team_barrier();    
+        Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) {
+            int i0   = i%dst.extent(0);
+            int itmp = i/dst.extent(0);
+            int i1   = itmp%dst.extent(1);
+                itmp = itmp/dst.extent(1);
+            int i2   = itmp%dst.extent(2);
+                itmp = itmp/dst.extent(2);
+            int i3   = itmp%dst.extent(3);
+                itmp = itmp/dst.extent(3);
+            int i4   = itmp%dst.extent(4);
+                itmp = itmp/dst.extent(4);
+            int i5   = itmp%dst.extent(5);
+            int i6   = itmp/dst.extent(5);
+            dst(i0,i1,i2,i3,i4,i5,i6) =  value;
+        });
+        team.team_barrier();
+    }
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const View<DT,DP...> & dst,  
+                                             typename ViewTraits<DT,DP...>::const_value_type & value,
+                                             typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 1
+                                                                     )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    const size_t N = dst.extent(0);
+
+    
+    for(size_t i=0;i<N;++i){
+        dst(i) = value;
+    }
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const View<DT,DP...> & dst,  
+                                             typename ViewTraits<DT,DP...>::const_value_type & value,
+                                             typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 2
+                                                                     )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    if ( dst.span_is_contiguous() ) {
+        local_deep_copy_contiguous(dst,value);
+    } else {
+        
+        for(size_t i0=0;i0<dst.extent(0);++i0)
+            for(size_t i1=0;i1<dst.extent(1);++i1)
+                dst(i0,i1) = value;
+    }
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const View<DT,DP...> & dst,  
+                                             typename ViewTraits<DT,DP...>::const_value_type & value,
+                                             typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 3
+                                                                     )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    if ( dst.span_is_contiguous() ) {
+        local_deep_copy_contiguous(dst,value);
+    } else {
+        
+        for(size_t i0=0;i0<dst.extent(0);++i0)
+            for(size_t i1=0;i1<dst.extent(1);++i1)
+                for(size_t i2=0;i2<dst.extent(2);++i2)
+                    dst(i0,i1,i2) = value;
+    }
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const View<DT,DP...> & dst,
+                                             typename ViewTraits<DT,DP...>::const_value_type & value,
+                                             typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 4
+                                                                     )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    if ( dst.span_is_contiguous() ) {
+        local_deep_copy_contiguous(dst,value);
+    } else {
+        
+        for(size_t i0=0;i0<dst.extent(0);++i0)
+            for(size_t i1=0;i1<dst.extent(1);++i1)
+                for(size_t i2=0;i2<dst.extent(2);++i2)
+                    for(size_t i3=0;i3<dst.extent(3);++i3)
+                        dst(i0,i1,i2,i3) = value;
+    }
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const View<DT,DP...> & dst,
+                                             typename ViewTraits<DT,DP...>::const_value_type & value,
+                                             typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 5
+                                                                     )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    if ( dst.span_is_contiguous() ) {
+        local_deep_copy_contiguous(dst,value);
+    } else {
+        
+        for(size_t i0=0;i0<dst.extent(0);++i0)
+            for(size_t i1=0;i1<dst.extent(1);++i1)
+                for(size_t i2=0;i2<dst.extent(2);++i2)
+                    for(size_t i3=0;i3<dst.extent(3);++i3)
+                        for(size_t i4=0;i4<dst.extent(4);++i4)
+                            dst(i0,i1,i2,i3,i4) = value;
+    }
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const View<DT,DP...> & dst,
+                                             typename ViewTraits<DT,DP...>::const_value_type & value,
+                                             typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 6
+                                                                     )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    if ( dst.span_is_contiguous() ) {
+        local_deep_copy_contiguous(dst,value);
+    } else {
+        
+        for(size_t i0=0;i0<dst.extent(0);++i0)
+            for(size_t i1=0;i1<dst.extent(1);++i1)
+                for(size_t i2=0;i2<dst.extent(2);++i2)
+                    for(size_t i3=0;i3<dst.extent(3);++i3)
+                        for(size_t i4=0;i4<dst.extent(4);++i4)
+                            for(size_t i5=0;i5<dst.extent(5);++i5)
+                                dst(i0,i1,i2,i3,i4,i5) = value;
+    }
+}
+//----------------------------------------------------------------------------
+template< class DT , class ... DP >
+void KOKKOS_INLINE_FUNCTION local_deep_copy (const View<DT,DP...> & dst,
+                                             typename ViewTraits<DT,DP...>::const_value_type & value,
+                                             typename std::enable_if<( unsigned(ViewTraits<DT,DP...>::rank) == 7
+                                                                     )>::type * = 0 )
+{
+    if( dst.data() == nullptr ) {
+        return;
+    }
+
+    if ( dst.span_is_contiguous() ) {
+        local_deep_copy_contiguous(dst,value);
+    } else {
+        
+        for(size_t i0=0;i0<dst.extent(0);++i0)
+            for(size_t i1=0;i1<dst.extent(1);++i1)
+                for(size_t i2=0;i2<dst.extent(2);++i2)
+                    for(size_t i3=0;i3<dst.extent(3);++i3)
+                        for(size_t i4=0;i4<dst.extent(4);++i4)
+                            for(size_t i5=0;i5<dst.extent(5);++i5)
+                                for(size_t i6=0;i6<dst.extent(6);++i6)
+                                    dst(i0,i1,i2,i3,i4,i5,i6) = value;
+    }
+}
+} /* namespace Experimental */
 } /* namespace Kokkos */
 
 //----------------------------------------------------------------------------
@@ -1562,10 +2335,10 @@ void deep_copy
                   typename ViewTraits<DT,DP...>::value_type >::value
     , "deep_copy requires non-const type" );
 
-  ExecSpace::fence();
+  ExecSpace().fence();
   typedef typename View<DT,DP...>::uniform_runtime_nomemspace_type ViewTypeUniform;
   Kokkos::Impl::ViewFill< ViewTypeUniform >( dst , value );
-  ExecSpace::fence();
+  ExecSpace().fence();
 }
 
 /** \brief  Deep copy into a value in Host memory from a view.  */
@@ -2184,6 +2957,25 @@ create_mirror_view_and_copy(const Space& , const Kokkos::View<T,P...> & src
   deep_copy(mirror, src);
   return mirror;
 }
+    
+// Create a mirror view in a new space without initializing (specialization for same space)
+template<class Space, class T, class ... P>
+typename Impl::MirrorViewType<Space,T,P ...>::view_type
+create_mirror_view(const Space& , const Kokkos::View<T,P...> & src
+  , Kokkos::Impl::WithoutInitializing_t
+  , typename std::enable_if<Impl::MirrorViewType<Space,T,P ...>::is_same_memspace>::type* = 0 ) {
+  return src;
+}
+    
+// Create a mirror view in a new space without initializing (specialization for different space)
+template<class Space, class T, class ... P>
+typename Impl::MirrorViewType<Space,T,P ...>::view_type
+create_mirror_view(const Space& , const Kokkos::View<T,P...> & src
+  , Kokkos::Impl::WithoutInitializing_t
+  , typename std::enable_if<!Impl::MirrorViewType<Space,T,P ...>::is_same_memspace>::type* = 0 ) {
+  using Mirror = typename Impl::MirrorViewType<Space,T,P ...>::view_type;
+  return Mirror(Kokkos::ViewAllocateWithoutInitializing(src.label()), src.layout());
+}
 
 } /* namespace Kokkos */
 
diff --git a/lib/kokkos/core/src/Kokkos_Core.hpp b/lib/kokkos/core/src/Kokkos_Core.hpp
index 4d0625ee1b..9fbba0abfa 100644
--- a/lib/kokkos/core/src/Kokkos_Core.hpp
+++ b/lib/kokkos/core/src/Kokkos_Core.hpp
@@ -66,6 +66,10 @@
 #include <Kokkos_Qthreads.hpp>
 #endif
 
+#if defined( KOKKOS_ENABLE_HPX )
+#include <Kokkos_HPX.hpp>
+#endif
+
 #if defined( KOKKOS_ENABLE_THREADS )
 #include <Kokkos_Threads.hpp>
 #endif
@@ -87,6 +91,7 @@
 #include <Kokkos_Atomic.hpp>
 #include <Kokkos_hwloc.hpp>
 #include <Kokkos_Timer.hpp>
+#include <Kokkos_TaskScheduler.hpp>
 
 #include <Kokkos_Complex.hpp>
 
diff --git a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
index 150865d0f5..55c6a5494a 100644
--- a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
+++ b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
@@ -100,6 +100,12 @@ class Serial;    ///< Execution space main process on CPU.
 class Qthreads;  ///< Execution space with Qthreads back-end.
 #endif
 
+#if defined( KOKKOS_ENABLE_HPX )
+namespace Experimental {
+class HPX;  ///< Execution space with HPX back-end.
+}
+#endif
+
 #if defined( KOKKOS_ENABLE_THREADS )
 class Threads;   ///< Execution space with pthreads back-end.
 #endif
@@ -156,6 +162,8 @@ namespace Kokkos {
   typedef Threads DefaultExecutionSpace;
 //#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS )
 //  typedef Qthreads DefaultExecutionSpace;
+#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX )
+  typedef Kokkos::Experimental::HPX DefaultExecutionSpace;
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL )
   typedef Serial DefaultExecutionSpace;
 #else
@@ -176,6 +184,8 @@ namespace Kokkos {
   typedef Threads DefaultHostExecutionSpace;
 //#elif defined( KOKKOS_ENABLE_QTHREADS )
 //  typedef Qthreads DefaultHostExecutionSpace;
+#elif defined( KOKKOS_ENABLE_HPX )
+  typedef Kokkos::Experimental::HPX DefaultHostExecutionSpace;
 #elif defined( KOKKOS_ENABLE_SERIAL )
   typedef Serial DefaultHostExecutionSpace;
 #else
diff --git a/lib/kokkos/core/src/Kokkos_Crs.hpp b/lib/kokkos/core/src/Kokkos_Crs.hpp
index ccc3944d86..8412ced921 100644
--- a/lib/kokkos/core/src/Kokkos_Crs.hpp
+++ b/lib/kokkos/core/src/Kokkos_Crs.hpp
@@ -187,7 +187,7 @@ class GetCrsTransposeCounts {
     using closure_type = Kokkos::Impl::ParallelFor<self_type, policy_type>;
     const closure_type closure(*this, policy_type(0, index_type(in.entries.size())));
     closure.execute();
-    execution_space::fence();
+    execution_space().fence();
   }
 };
 
@@ -266,7 +266,7 @@ class FillCrsTransposeEntries {
     using closure_type = Kokkos::Impl::ParallelFor<self_type, policy_type>;
     const closure_type closure(*this, policy_type(0, index_type(in.numRows())));
     closure.execute();
-    execution_space::fence();
+    execution_space().fence();
   }
 };
 
diff --git a/lib/kokkos/core/src/Kokkos_Cuda.hpp b/lib/kokkos/core/src/Kokkos_Cuda.hpp
index 726a574961..4eb8ab4d4b 100644
--- a/lib/kokkos/core/src/Kokkos_Cuda.hpp
+++ b/lib/kokkos/core/src/Kokkos_Cuda.hpp
@@ -52,6 +52,7 @@
 #include <iosfwd>
 #include <vector>
 
+#include <impl/Kokkos_AnalyzePolicy.hpp>
 #include <Kokkos_CudaSpace.hpp>
 
 #include <Kokkos_Parallel.hpp>
@@ -67,6 +68,7 @@
 namespace Kokkos {
 namespace Impl {
 class CudaExec ;
+class CudaInternal ;
 } // namespace Impl
 } // namespace Kokkos
 
@@ -74,6 +76,23 @@ class CudaExec ;
 
 namespace Kokkos {
 
+namespace Impl {
+  namespace Experimental {
+    enum class CudaLaunchMechanism:unsigned{Default=0,ConstantMemory=1,GlobalMemory=2,LocalMemory=4};
+
+    constexpr inline CudaLaunchMechanism operator | (CudaLaunchMechanism p1, CudaLaunchMechanism p2) {
+      return static_cast<CudaLaunchMechanism>(static_cast<unsigned>(p1) |  static_cast<unsigned>(p2));
+    }
+    constexpr inline CudaLaunchMechanism operator & (CudaLaunchMechanism p1, CudaLaunchMechanism p2) {
+      return static_cast<CudaLaunchMechanism>(static_cast<unsigned>(p1) &  static_cast<unsigned>(p2));
+    }
+
+    template<CudaLaunchMechanism l>
+    struct CudaDispatchProperties {
+      CudaLaunchMechanism launch_mechanism = l;
+    };
+  }
+}
 /// \class Cuda
 /// \brief Kokkos Execution Space that uses CUDA to run on GPUs.
 ///
@@ -153,7 +172,13 @@ public:
   /// return asynchronously, before the functor completes.  This
   /// method does not return until all dispatched functors on this
   /// device have completed.
+  static void impl_static_fence();
+
+  #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
   static void fence();
+  #else
+  void fence() const;
+  #endif
 
   /** \brief  Return the maximum amount of concurrency.  */
   static int concurrency();
@@ -165,15 +190,18 @@ public:
   //--------------------------------------------------
   //! \name  Cuda space instances
 
+  KOKKOS_INLINE_FUNCTION
   ~Cuda() {}
+
   Cuda();
-  explicit Cuda( const int instance_id );
 
   Cuda( Cuda && ) = default ;
   Cuda( const Cuda & ) = default ;
   Cuda & operator = ( Cuda && ) = default ;
   Cuda & operator = ( const Cuda & ) = default ;
 
+  Cuda(cudaStream_t stream);
+
   //--------------------------------------------------------------------------
   //! \name Device-specific functions
   //@{
@@ -219,18 +247,18 @@ public:
    */
   static std::vector<unsigned> detect_device_arch();
 
-  cudaStream_t cuda_stream() const { return m_stream ; }
-  int          cuda_device() const { return m_device ; }
+  cudaStream_t cuda_stream() const;
+  int          cuda_device() const;
 
   //@}
   //--------------------------------------------------------------------------
 
   static const char* name();
 
+  inline Impl::CudaInternal* impl_internal_space_instance() const { return m_space_instance; }
 private:
 
-  int          m_device ;
-  cudaStream_t m_stream ;
+  Impl::CudaInternal* m_space_instance;
 };
 
 } // namespace Kokkos
@@ -302,7 +330,8 @@ struct VerifyExecutionCanAccessMemorySpace
 /*--------------------------------------------------------------------------*/
 /*--------------------------------------------------------------------------*/
 
-#include <Cuda/Kokkos_CudaExec.hpp>
+#include <Cuda/Kokkos_Cuda_KernelLaunch.hpp>
+#include <Cuda/Kokkos_Cuda_Instance.hpp>
 #include <Cuda/Kokkos_Cuda_View.hpp>
 #include <Cuda/Kokkos_Cuda_Team.hpp>
 #include <Cuda/Kokkos_Cuda_Parallel.hpp>
diff --git a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
index d4693b43c1..5c85850fda 100644
--- a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
+++ b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
@@ -46,12 +46,14 @@
 
 #include <Kokkos_Core_fwd.hpp>
 #include <impl/Kokkos_Traits.hpp>
-#include <impl/Kokkos_StaticAssert.hpp>
 #include <impl/Kokkos_Error.hpp>
 #include <impl/Kokkos_Tags.hpp>
 #include <impl/Kokkos_AnalyzePolicy.hpp>
 #include <Kokkos_Concepts.hpp>
 #include <iostream>
+#if defined(KOKKOS_ENABLE_PROFILING)
+#include <typeinfo>
+#endif // KOKKOS_ENABLE_PROFILING
 
 //----------------------------------------------------------------------------
 
@@ -91,8 +93,9 @@ template<class ... Properties>
 class RangePolicy
   : public Impl::PolicyTraits<Properties ... >
 {
-private:
+public:
   typedef Impl::PolicyTraits<Properties ... > traits;
+private:
 
   typename traits::execution_space m_space ;
   typename traits::index_type  m_begin ;
@@ -100,6 +103,9 @@ private:
   typename traits::index_type  m_granularity ;
   typename traits::index_type  m_granularity_mask ;
 
+  template<class ... OtherProperties>
+  friend class RangePolicy;
+
 public:
   //! Tag this class as an execution policy
   typedef RangePolicy execution_policy;
@@ -118,6 +124,15 @@ public:
   RangePolicy(const RangePolicy&) = default;
   RangePolicy(RangePolicy&&) = default;
 
+  template<class ... OtherProperties>
+  RangePolicy(const RangePolicy<OtherProperties...> p) {
+    m_space = p.m_space;
+    m_begin = p.m_begin;
+    m_end = p.m_end;
+    m_granularity = p.m_granularity;
+    m_granularity_mask = p.m_granularity_mask;
+  }
+
   inline RangePolicy() : m_space(), m_begin(0), m_end(0) {}
 
   /** \brief  Total range */
@@ -523,19 +538,22 @@ class TeamPolicy: public
        typename Impl::PolicyTraits<Properties ... >::execution_space,
        Properties ...> internal_policy;
 
-  typedef Impl::PolicyTraits<Properties ... > traits;
+  template<class ... OtherProperties>
+  friend class TeamPolicy;
 
 public:
+  typedef Impl::PolicyTraits<Properties ... > traits;
+
   typedef TeamPolicy execution_policy;
 
   TeamPolicy& operator = (const TeamPolicy&) = default;
 
   /** \brief  Construct policy with the given instance of the execution space */
-  TeamPolicy( const typename traits::execution_space & , int league_size_request , int team_size_request , int vector_length_request = 1 )
-    : internal_policy(typename traits::execution_space(),league_size_request,team_size_request, vector_length_request) {first_arg = false;}
+  TeamPolicy( const typename traits::execution_space & space_ , int league_size_request , int team_size_request , int vector_length_request = 1 )
+    : internal_policy(space_,league_size_request,team_size_request, vector_length_request) {first_arg = false;}
 
-  TeamPolicy( const typename traits::execution_space & , int league_size_request , const Kokkos::AUTO_t & , int vector_length_request = 1 )
-    : internal_policy(typename traits::execution_space(),league_size_request,Kokkos::AUTO(), vector_length_request) {first_arg = false;}
+  TeamPolicy( const typename traits::execution_space & space_, int league_size_request , const Kokkos::AUTO_t & , int vector_length_request = 1 )
+    : internal_policy(space_,league_size_request,Kokkos::AUTO(), vector_length_request) {first_arg = false;}
 
   /** \brief  Construct policy with the default instance of the execution space */
   TeamPolicy( int league_size_request , int team_size_request , int vector_length_request = 1 )
@@ -618,6 +636,11 @@ public:
   }
 #endif
 
+  template<class ... OtherProperties>
+  TeamPolicy(const TeamPolicy<OtherProperties...> p):internal_policy(p) {
+    first_arg = p.first_arg;
+  }
+
 private:
   bool first_arg;
   TeamPolicy(const internal_policy& p):internal_policy(p) {first_arg = false;}
@@ -754,6 +777,59 @@ public:
     {}
 };
 
+template<typename iType, class TeamMemberType>
+struct TeamVectorRangeBoundariesStruct {
+private:
+
+  KOKKOS_INLINE_FUNCTION static
+  iType ibegin( const iType & arg_begin
+              , const iType & arg_end
+              , const iType & arg_rank
+              , const iType & arg_size
+              )
+    {
+      return arg_begin + ( ( arg_end - arg_begin + arg_size - 1 ) / arg_size ) * arg_rank ;
+    }
+
+  KOKKOS_INLINE_FUNCTION static
+  iType iend( const iType & arg_begin
+            , const iType & arg_end
+            , const iType & arg_rank
+            , const iType & arg_size
+            )
+    {
+      const iType end_ = arg_begin + ( ( arg_end - arg_begin + arg_size - 1 ) / arg_size ) * ( arg_rank + 1 );
+      return end_ < arg_end ? end_ : arg_end ;
+    }
+
+public:
+
+  typedef iType index_type;
+  const iType start;
+  const iType end;
+  enum {increment = 1};
+  const TeamMemberType& thread;
+
+  KOKKOS_INLINE_FUNCTION
+  TeamVectorRangeBoundariesStruct( const TeamMemberType& arg_thread
+                                 , const iType& arg_end
+                                 )
+    : start( ibegin( 0 , arg_end , arg_thread.team_rank() , arg_thread.team_size() ) )
+    , end(   iend(   0 , arg_end , arg_thread.team_rank() , arg_thread.team_size() ) )
+    , thread( arg_thread )
+    {}
+
+  KOKKOS_INLINE_FUNCTION
+  TeamVectorRangeBoundariesStruct( const TeamMemberType& arg_thread
+                                , const iType& arg_begin
+                                , const iType& arg_end
+                                )
+    : start( ibegin( arg_begin , arg_end , arg_thread.team_rank() , arg_thread.team_size() ) )
+    , end(   iend(   arg_begin , arg_end , arg_thread.team_rank() , arg_thread.team_size() ) )
+    , thread( arg_thread )
+    {}
+};
+
 template<typename iType, class TeamMemberType>
 struct ThreadVectorRangeBoundariesStruct {
   typedef iType index_type;
@@ -804,10 +880,10 @@ struct VectorSingleStruct {
  *  This policy is used together with a parallel pattern as a nested layer within a kernel launched
  *  with the TeamPolicy. This variant expects a single count. So the range is (0,count].
  */
-template<typename iType, class TeamMemberType>
-KOKKOS_INLINE_FUNCTION
+template<typename iType, class TeamMemberType, class _never_use_this_overload>
+KOKKOS_INLINE_FUNCTION_DELETED
 Impl::TeamThreadRangeBoundariesStruct<iType,TeamMemberType>
-TeamThreadRange( const TeamMemberType&, const iType& count );
+TeamThreadRange( const TeamMemberType&, const iType& count ) = delete;
 
 /** \brief  Execution policy for parallel work over a threads within a team.
  *
@@ -815,10 +891,32 @@ TeamThreadRange( const TeamMemberType&, const iType& count );
  *  This policy is used together with a parallel pattern as a nested layer within a kernel launched
  *  with the TeamPolicy. This variant expects a begin and end. So the range is (begin,end].
  */
-template<typename iType1, typename iType2, class TeamMemberType>
-KOKKOS_INLINE_FUNCTION
+template<typename iType1, typename iType2, class TeamMemberType, class _never_use_this_overload>
+KOKKOS_INLINE_FUNCTION_DELETED
 Impl::TeamThreadRangeBoundariesStruct<typename std::common_type<iType1, iType2>::type, TeamMemberType>
-TeamThreadRange( const TeamMemberType&, const iType1& begin, const iType2& end );
+TeamThreadRange( const TeamMemberType&, const iType1& begin, const iType2& end ) = delete;
+
+/** \brief  Execution policy for parallel work over a threads within a team.
+ *
+ *  The range is split over all threads in a team. The Mapping scheme depends on the architecture.
+ *  This policy is used together with a parallel pattern as a nested layer within a kernel launched
+ *  with the TeamPolicy. This variant expects a single count. So the range is (0,count].
+ */
+template<typename iType, class TeamMemberType, class _never_use_this_overload>
+KOKKOS_INLINE_FUNCTION_DELETED
+Impl::TeamThreadRangeBoundariesStruct<iType,TeamMemberType>
+TeamVectorRange( const TeamMemberType&, const iType& count ) = delete;
+
+/** \brief  Execution policy for parallel work over a threads within a team.
+ *
+ *  The range is split over all threads in a team. The Mapping scheme depends on the architecture.
+ *  This policy is used together with a parallel pattern as a nested layer within a kernel launched
+ *  with the TeamPolicy. This variant expects a begin and end. So the range is (begin,end].
+ */
+template<typename iType1, typename iType2, class TeamMemberType, class _never_use_this_overload>
+KOKKOS_INLINE_FUNCTION_DELETED
+Impl::TeamThreadRangeBoundariesStruct<typename std::common_type<iType1, iType2>::type, TeamMemberType>
+TeamVectorRange( const TeamMemberType&, const iType1& begin, const iType2& end ) = delete;
 
 /** \brief  Execution policy for a vector parallel loop.
  *
@@ -826,15 +924,15 @@ TeamThreadRange( const TeamMemberType&, const iType1& begin, const iType2& end )
  *  This policy is used together with a parallel pattern as a nested layer within a kernel launched
  *  with the TeamPolicy. This variant expects a single count. So the range is (0,count].
  */
-template<typename iType, class TeamMemberType>
-KOKKOS_INLINE_FUNCTION
+template<typename iType, class TeamMemberType, class _never_use_this_overload>
+KOKKOS_INLINE_FUNCTION_DELETED
 Impl::ThreadVectorRangeBoundariesStruct<iType,TeamMemberType>
-ThreadVectorRange( const TeamMemberType&, const iType& count );
+ThreadVectorRange( const TeamMemberType&, const iType& count ) = delete;
 
-template<typename iType, class TeamMemberType>
-KOKKOS_INLINE_FUNCTION
+template<typename iType, class TeamMemberType, class _never_use_this_overload>
+KOKKOS_INLINE_FUNCTION_DELETED
 Impl::ThreadVectorRangeBoundariesStruct<iType,TeamMemberType>
-ThreadVectorRange( const TeamMemberType&, const iType& arg_begin, const iType& arg_end );
+ThreadVectorRange( const TeamMemberType&, const iType& arg_begin, const iType& arg_end ) = delete;
 
 #if defined(KOKKOS_ENABLE_PROFILING)
 namespace Impl {
@@ -877,5 +975,44 @@ struct ParallelConstructName<FunctorType, TagType, false> {
 
 } // namespace Kokkos
 
+namespace Kokkos {
+namespace Experimental {
+
+namespace Impl {
+  template<class Property,class Policy>
+  struct PolicyPropertyAdaptor;
+
+  template<unsigned long P, class ... Properties>
+  struct PolicyPropertyAdaptor<WorkItemProperty::ImplWorkItemProperty<P>,RangePolicy<Properties...>> {
+    typedef RangePolicy<Properties...> policy_in_t;
+    typedef RangePolicy<typename policy_in_t::traits::execution_space,
+                        typename policy_in_t::traits::schedule_type,
+                        typename policy_in_t::traits::work_tag,
+                        typename policy_in_t::traits::index_type,
+                        typename policy_in_t::traits::iteration_pattern,
+                        typename policy_in_t::traits::launch_bounds,
+                        WorkItemProperty::ImplWorkItemProperty<P>> policy_out_t;
+  };
+
+  template<unsigned long P, class ... Properties>
+  struct PolicyPropertyAdaptor<WorkItemProperty::ImplWorkItemProperty<P>,TeamPolicy<Properties...>> {
+    typedef TeamPolicy<Properties...> policy_in_t;
+    typedef TeamPolicy<typename policy_in_t::traits::execution_space,
+                        typename policy_in_t::traits::schedule_type,
+                        typename policy_in_t::traits::work_tag,
+                        typename policy_in_t::traits::index_type,
+                        typename policy_in_t::traits::iteration_pattern,
+                        typename policy_in_t::traits::launch_bounds,
+                        WorkItemProperty::ImplWorkItemProperty<P>> policy_out_t;
+  };
+}
+
+template<class PolicyType,unsigned long P>
+constexpr typename Impl::PolicyPropertyAdaptor<WorkItemProperty::ImplWorkItemProperty<P>,PolicyType>::policy_out_t
+  require(const PolicyType p, WorkItemProperty::ImplWorkItemProperty<P>){
+    return typename Impl::PolicyPropertyAdaptor<WorkItemProperty::ImplWorkItemProperty<P>,PolicyType>::policy_out_t(p);
+}
+} //Experimental
+} //Kokkos
 #endif /* #define KOKKOS_EXECPOLICY_HPP */
 
diff --git a/lib/kokkos/core/src/Kokkos_Extents.hpp b/lib/kokkos/core/src/Kokkos_Extents.hpp
new file mode 100644
index 0000000000..c8b9110485
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Extents.hpp
@@ -0,0 +1,186 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2019) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_KOKKOS_EXTENTS_HPP
+#define KOKKOS_KOKKOS_EXTENTS_HPP
+
+#include <cstddef>
+
+namespace Kokkos {
+namespace Experimental {
+
+constexpr ptrdiff_t dynamic_extent = -1;
+
+template <ptrdiff_t... ExtentSpecs>
+struct Extents {
+  /* TODO @enhancement flesh this out more */
+};
+
+template <class Exts, ptrdiff_t NewExtent>
+struct PrependExtent;
+
+template <ptrdiff_t... Exts, ptrdiff_t NewExtent>
+struct PrependExtent<
+  Extents<Exts...>, NewExtent
+> {
+  using type = Extents<NewExtent, Exts...>;
+};
+
+template <class Exts, ptrdiff_t NewExtent>
+struct AppendExtent;
+
+template <ptrdiff_t... Exts, ptrdiff_t NewExtent>
+struct AppendExtent<
+  Extents<Exts...>, NewExtent
+> {
+  using type = Extents<Exts..., NewExtent>;
+};
+
+} // end namespace Experimental
+
+namespace Impl {
+
+namespace _parse_view_extents_impl {
+
+template <class T>
+struct _all_remaining_extents_dynamic : std::true_type { };
+
+template <class T>
+struct _all_remaining_extents_dynamic<T*>
+  : _all_remaining_extents_dynamic<T>
+{ };
+
+template <class T, unsigned N>
+struct _all_remaining_extents_dynamic<T[N]>
+  : std::false_type
+{ };
+
+template <class T, class Result, class=void>
+struct _parse_impl {
+  using type = Result;
+};
+
+// We have to treat the case of int**[x] specially, since it *doesn't* go backwards
+template <class T, ptrdiff_t... ExtentSpec>
+struct _parse_impl<
+  T*, Experimental::Extents<ExtentSpec...>,
+  typename std::enable_if<_all_remaining_extents_dynamic<T>::value>::type
+>
+  : _parse_impl<
+      T, Experimental::Extents<Experimental::dynamic_extent, ExtentSpec...>
+    >
+{ };
+
+// int*(*[x])[y] should still work also (meaning int[][x][][y])
+template <class T, ptrdiff_t... ExtentSpec>
+struct _parse_impl<
+  T*, Experimental::Extents<ExtentSpec...>,
+  typename std::enable_if<not _all_remaining_extents_dynamic<T>::value>::type
+>
+{
+  using _next = Kokkos::Experimental::AppendExtent<
+    typename _parse_impl<T, Experimental::Extents<ExtentSpec...>, void>::type,
+    Experimental::dynamic_extent
+  >;
+  using type = typename _next::type;
+};
+
+template <class T, ptrdiff_t... ExtentSpec, unsigned N>
+struct _parse_impl<
+  T[N], Experimental::Extents<ExtentSpec...>, void
+>
+  : _parse_impl<
+      T, Experimental::Extents<ExtentSpec..., ptrdiff_t(N)> // TODO @pedantic this could be a narrowing cast
+    >
+{ };
+
+} // end namespace _parse_view_extents_impl
+
+template <class DataType>
+struct ParseViewExtents {
+  using type =
+    typename _parse_view_extents_impl
+      ::_parse_impl<DataType, Experimental::Extents<>>::type;
+};
+
+template <class ValueType, ptrdiff_t Ext>
+struct ApplyExtent
+{
+  using type = ValueType[Ext];
+};
+
+template <class ValueType>
+struct ApplyExtent<ValueType, Experimental::dynamic_extent>
+{
+  using type = ValueType*;
+};
+
+template <class ValueType, unsigned N, ptrdiff_t Ext>
+struct ApplyExtent<ValueType[N], Ext>
+{
+  using type = typename ApplyExtent<ValueType, Ext>::type[N];
+};
+
+template <class ValueType, ptrdiff_t Ext>
+struct ApplyExtent<ValueType*, Ext>
+{
+  using type = ValueType*[Ext];
+};
+
+template <class ValueType>
+struct ApplyExtent<ValueType*, Experimental::dynamic_extent>
+{
+  using type = typename ApplyExtent<ValueType, Experimental::dynamic_extent>::type*;
+};
+
+template <class ValueType, unsigned N>
+struct ApplyExtent<ValueType[N], Experimental::dynamic_extent>
+{
+  using type = typename ApplyExtent<ValueType, Experimental::dynamic_extent>::type[N];
+};
+
+} // end namespace Impl
+
+} // end namespace Kokkos
+
+#endif //KOKKOS_KOKKOS_EXTENTS_HPP
diff --git a/lib/kokkos/core/src/Kokkos_Future.hpp b/lib/kokkos/core/src/Kokkos_Future.hpp
new file mode 100644
index 0000000000..665ce71cf5
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Future.hpp
@@ -0,0 +1,567 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_FUTURE_HPP
+#define KOKKOS_FUTURE_HPP
+
+//----------------------------------------------------------------------------
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_TaskScheduler_fwd.hpp>
+//----------------------------------------------------------------------------
+
+#include <impl/Kokkos_TaskQueue.hpp>
+#include <impl/Kokkos_TaskResult.hpp>
+#include <impl/Kokkos_TaskBase.hpp>
+#include <Kokkos_Atomic.hpp>
+
+#include <Kokkos_Concepts.hpp> // is_space
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+// For now, hack this in as a partial specialization
+// TODO @tasking @cleanup Make this the "normal" class template and make the old code the specialization
+template <typename ValueType, typename ExecutionSpace, typename QueueType>
+class BasicFuture<ValueType, SimpleTaskScheduler<ExecutionSpace, QueueType>>
+{
+public:
+
+  using value_type = ValueType;
+  using execution_space = ExecutionSpace;
+  using scheduler_type = SimpleTaskScheduler<ExecutionSpace, QueueType>;
+  using queue_type = typename scheduler_type::task_queue_type;
+
+
+private:
+
+  template <class, class>
+  friend class SimpleTaskScheduler;
+  template <class, class>
+  friend class BasicFuture;
+
+  using task_base_type = typename scheduler_type::task_base_type;
+  using task_queue_type = typename scheduler_type::task_queue_type;
+
+  using task_queue_traits = typename scheduler_type::task_queue_traits;
+  using task_scheduling_info_type = typename scheduler_type::task_scheduling_info_type;
+
+  using result_storage_type =
+    Impl::TaskResultStorage<
+      ValueType,
+      Impl::SchedulingInfoStorage<
+        Impl::RunnableTaskBase<task_queue_traits>,
+        task_scheduling_info_type
+      >
+    >;
+
+
+
+  OwningRawPtr<task_base_type> m_task = nullptr;
+
+  KOKKOS_INLINE_FUNCTION
+  explicit
+  BasicFuture(task_base_type* task)
+    : m_task(task)
+  {
+    // Note: reference count starts at 2 to account for initial increment
+    // TODO @tasking @minor DSH verify reference count here and/or encapsulate starting reference count closer to here
+  }
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture() noexcept : m_task(nullptr) { }
+
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture(BasicFuture&& rhs) noexcept
+    : m_task(std::move(rhs.m_task))
+  {
+    rhs.m_task = nullptr;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture(BasicFuture const& rhs)
+  //  : m_task(rhs.m_task)
+    : m_task(nullptr)
+  {
+    *static_cast<task_base_type* volatile*>(&m_task) = rhs.m_task;
+    if(m_task) m_task->increment_reference_count();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture& operator=(BasicFuture&& rhs) noexcept
+  {
+    if(m_task != rhs.m_task) {
+      clear();
+      //m_task = std::move(rhs.m_task);
+      *static_cast<task_base_type* volatile*>(&m_task) = rhs.m_task;
+      // rhs.m_task reference count is unchanged, since this is a move
+    }
+    else {
+      // They're the same, but this is a move, so 1 fewer references now
+      rhs.clear();
+    }
+    rhs.m_task = nullptr;
+    return *this ;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture& operator=(BasicFuture const& rhs)
+  {
+    if(m_task != rhs.m_task) {
+      clear();
+      //m_task = rhs.m_task;
+      *static_cast<task_base_type* volatile*>(&m_task) = rhs.m_task;
+    }
+    if(m_task != nullptr) { m_task->increment_reference_count(); }
+    return *this;
+  }
+
+  //----------------------------------------
+
+  template <class T, class S>
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture(BasicFuture<T, S>&& rhs) noexcept // NOLINT(google-explicit-constructor)
+    : m_task(std::move(rhs.m_task))
+  {
+    static_assert(
+      std::is_same<scheduler_type, void>::value ||
+        std::is_same<scheduler_type, S>::value,
+      "Moved Futures must have the same scheduler"
+    );
+
+    static_assert(
+      std::is_same<value_type, void>::value ||
+        std::is_same<value_type, T>::value,
+      "Moved Futures must have the same value_type"
+    );
+
+    // reference counts are unchanged, since this is a move
+    rhs.m_task = nullptr;
+  }
+
+  template <class T, class S>
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture(BasicFuture<T, S> const& rhs) // NOLINT(google-explicit-constructor)
+    //: m_task(rhs.m_task)
+    : m_task(nullptr)
+  {
+    static_assert(
+      std::is_same<scheduler_type, void>::value ||
+        std::is_same<scheduler_type, S>::value,
+      "Copied Futures must have the same scheduler"
+    );
+
+    static_assert(
+      std::is_same<value_type, void>::value ||
+        std::is_same<value_type, T>::value,
+      "Copied Futures must have the same value_type"
+    );
+
+    *static_cast<task_base_type* volatile*>(&m_task) = rhs.m_task;
+    if(m_task) m_task->increment_reference_count();
+  }
+
+  template <class T, class S>
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture&
+  operator=(BasicFuture<T, S> const& rhs)
+  {
+    static_assert(
+      std::is_same<scheduler_type, void>::value ||
+        std::is_same<scheduler_type, S>::value,
+      "Assigned Futures must have the same scheduler"
+    );
+
+    static_assert(
+      std::is_same<value_type, void>::value ||
+        std::is_same<value_type, T>::value,
+      "Assigned Futures must have the same value_type"
+    );
+
+    if(m_task != rhs.m_task) {
+      clear();
+      //m_task = rhs.m_task;
+      *static_cast<task_base_type* volatile*>(&m_task) = rhs.m_task;
+      if(m_task != nullptr) { m_task->increment_reference_count(); }
+    }
+    return *this;
+  }
+
+  template<class T, class S>
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture& operator=(BasicFuture<T, S>&& rhs)
+  {
+    static_assert(
+      std::is_same<scheduler_type, void>::value ||
+        std::is_same<scheduler_type, S>::value,
+      "Assigned Futures must have the same scheduler"
+    );
+
+    static_assert(
+      std::is_same<value_type, void>::value ||
+        std::is_same<value_type, T>::value,
+      "Assigned Futures must have the same value_type"
+    );
+
+    if(m_task != rhs.m_task) {
+      clear();
+      //m_task = std::move(rhs.m_task);
+      *static_cast<task_base_type* volatile*>(&m_task) = rhs.m_task;
+      // rhs.m_task reference count is unchanged, since this is a move
+    }
+    else {
+      // They're the same, but this is a move, so 1 fewer references now
+      rhs.clear();
+    }
+    rhs.m_task = nullptr;
+    return *this ;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  ~BasicFuture() noexcept { clear(); }
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  void clear() noexcept {
+    if(m_task) {
+      bool should_delete = m_task->decrement_and_check_reference_count();
+      if(should_delete) {
+        static_cast<task_queue_type*>(m_task->ready_queue_base_ptr())
+          ->deallocate(std::move(*m_task));
+      }
+    }
+    //m_task = nullptr;
+    *static_cast<task_base_type* volatile*>(&m_task) = nullptr;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool is_null() const noexcept {
+    return m_task == nullptr;
+  }
+
+
+  KOKKOS_INLINE_FUNCTION
+  bool is_ready() const noexcept {
+    return (m_task == nullptr) || m_task->wait_queue_is_consumed();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const typename Impl::TaskResult< ValueType >::reference_type
+  get() const
+  {
+    KOKKOS_EXPECTS(is_ready());
+    return static_cast<result_storage_type*>(m_task)->value_reference();
+    //return Impl::TaskResult<ValueType>::get(m_task);
+  }
+
+};
+
+////////////////////////////////////////////////////////////////////////////////
+// OLD CODE
+////////////////////////////////////////////////////////////////////////////////
+
+template <typename ValueType, typename Scheduler>
+class BasicFuture {
+private:
+
+  template< typename , typename > friend class BasicTaskScheduler ;
+  template< typename , typename > friend class BasicFuture ;
+  friend class Impl::TaskBase ;
+  template< typename , typename , typename > friend class Impl::Task ;
+
+
+  //----------------------------------------
+
+public:
+
+  //----------------------------------------
+
+  using scheduler_type = Scheduler;
+  using queue_type = typename scheduler_type::queue_type;
+  using execution_space = typename scheduler_type::execution_space;
+  using value_type = ValueType;
+
+  //----------------------------------------
+
+private:
+
+  //----------------------------------------
+
+  using task_base  = Impl::TaskBase;
+
+  task_base * m_task ;
+
+  KOKKOS_INLINE_FUNCTION explicit
+  BasicFuture( task_base * task ) : m_task(0)
+  { if ( task ) queue_type::assign( & m_task , task ); }
+
+  //----------------------------------------
+
+public:
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  bool is_null() const { return 0 == m_task ; }
+
+  KOKKOS_INLINE_FUNCTION
+  int reference_count() const
+  { return 0 != m_task ? m_task->reference_count() : 0 ; }
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  void clear()
+  { if ( m_task ) queue_type::assign( & m_task , (task_base*)0 ); }
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  ~BasicFuture() { clear(); }
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture() noexcept : m_task(nullptr) { }
+
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture( BasicFuture && rhs ) noexcept
+    : m_task( rhs.m_task )
+  {
+    rhs.m_task = 0;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture( const BasicFuture & rhs )
+    : m_task(0)
+  { if ( rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); }
+
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture& operator=(BasicFuture&& rhs) noexcept
+  {
+    clear();
+    m_task = rhs.m_task ;
+    rhs.m_task = 0 ;
+    return *this ;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture& operator=(BasicFuture const& rhs)
+  {
+    if ( m_task || rhs.m_task ) queue_type::assign( & m_task , rhs.m_task );
+    return *this ;
+  }
+
+  //----------------------------------------
+
+  template <class T, class S>
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture(BasicFuture<T, S>&& rhs) noexcept // NOLINT(google-explicit-constructor)
+    : m_task( rhs.m_task )
+  {
+    static_assert
+      ( std::is_same<scheduler_type, void>::value ||
+          std::is_same<scheduler_type, S>::value
+        , "Assigned Futures must have the same scheduler" );
+
+    static_assert
+      ( std::is_same< value_type , void >::value ||
+          std::is_same<value_type, T>::value
+        , "Assigned Futures must have the same value_type" );
+
+    rhs.m_task = 0 ;
+  }
+
+  template <class T, class S>
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture(BasicFuture<T, S> const& rhs) // NOLINT(google-explicit-constructor)
+    : m_task(nullptr)
+  {
+    static_assert
+      ( std::is_same<scheduler_type, void>::value ||
+          std::is_same<scheduler_type, S>::value
+        , "Assigned Futures must have the same scheduler" );
+
+    static_assert
+      ( std::is_same< value_type , void >::value ||
+          std::is_same<value_type, T>::value
+        , "Assigned Futures must have the same value_type" );
+
+    if ( rhs.m_task ) queue_type::assign( & m_task , rhs.m_task );
+  }
+
+  template <class T, class S>
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture&
+  operator=(BasicFuture<T, S> const& rhs)
+  {
+    static_assert
+      ( std::is_same<scheduler_type, void>::value ||
+          std::is_same<scheduler_type, S>::value
+        , "Assigned Futures must have the same scheduler" );
+
+    static_assert
+      ( std::is_same< value_type , void >::value ||
+          std::is_same<value_type, T>::value
+        , "Assigned Futures must have the same value_type" );
+
+    if ( m_task || rhs.m_task ) queue_type::assign( & m_task , rhs.m_task );
+    return *this ;
+  }
+
+  template<class T, class S>
+  KOKKOS_INLINE_FUNCTION
+  BasicFuture& operator=(BasicFuture<T, S>&& rhs)
+  {
+    static_assert
+      ( std::is_same<scheduler_type, void>::value ||
+          std::is_same<scheduler_type, S>::value
+        , "Assigned Futures must have the same scheduler" );
+
+    static_assert
+      ( std::is_same< value_type , void >::value ||
+          std::is_same<value_type, T>::value
+        , "Assigned Futures must have the same value_type" );
+
+    clear();
+    m_task = rhs.m_task ;
+    rhs.m_task = 0 ;
+    return *this ;
+  }
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  int is_ready() const noexcept
+  { return ( 0 == m_task ) || ( ((task_base*) task_base::LockTag) == m_task->m_wait ); }
+
+  KOKKOS_INLINE_FUNCTION
+  const typename Impl::TaskResult< ValueType >::reference_type
+  get() const
+  {
+    if ( 0 == m_task ) {
+      Kokkos::abort( "Kokkos:::Future::get ERROR: is_null()");
+    }
+    return Impl::TaskResult< ValueType >::get( m_task );
+  }
+};
+
+// Is a Future with the given execution space
+template< typename , typename ExecSpace = void >
+struct is_future : public std::false_type {};
+
+template<typename ValueType, typename Scheduler, typename ExecSpace>
+struct is_future<BasicFuture<ValueType, Scheduler>, ExecSpace>
+  : std::integral_constant<bool,
+      std::is_same<ExecSpace, typename Scheduler::execution_space>::value
+      || std::is_void<ExecSpace>::value
+    >
+{};
+
+////////////////////////////////////////////////////////////////////////////////
+// END OLD CODE
+////////////////////////////////////////////////////////////////////////////////
+
+namespace Impl {
+
+template <class Arg1, class Arg2>
+class ResolveFutureArgOrder {
+private:
+  enum { Arg1_is_space = Kokkos::is_space<Arg1>::value };
+  enum { Arg2_is_space = Kokkos::is_space<Arg2>::value };
+  enum { Arg1_is_value = !Arg1_is_space && !std::is_same<Arg1, void>::value };
+  enum { Arg2_is_value = !Arg2_is_space && !std::is_same<Arg2, void>::value };
+
+  static_assert(
+    ! ( Arg1_is_space && Arg2_is_space ),
+    "Future cannot be given two spaces"
+  );
+
+  static_assert(
+    ! ( Arg1_is_value && Arg2_is_value ),
+    "Future cannot be given two value types"
+  );
+
+  using value_type =
+    typename std::conditional<Arg1_is_value, Arg1,
+      typename std::conditional<Arg2_is_value, Arg2, void>::type
+    >::type;
+
+  using execution_space =
+    typename std::conditional<Arg1_is_space, Arg1,
+      typename std::conditional<Arg2_is_space, Arg2, void>::type
+    >::type::execution_space;
+
+public:
+
+  using type = BasicFuture<value_type, TaskScheduler<execution_space>>;
+
+};
+
+} // end namespace Impl
+
+/**
+ *
+ *  Future< space >  // value_type == void
+ *  Future< value >  // space == Default
+ *  Future< value , space >
+ *
+ */
+template <class Arg1 = void, class Arg2 = void>
+using Future = typename Impl::ResolveFutureArgOrder<Arg1, Arg2>::type;
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_FUTURE */
diff --git a/lib/kokkos/core/src/Kokkos_HPX.hpp b/lib/kokkos/core/src/Kokkos_HPX.hpp
new file mode 100644
index 0000000000..79a2b74da4
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_HPX.hpp
@@ -0,0 +1,1999 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_HPX_HPP
+#define KOKKOS_HPX_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined(KOKKOS_ENABLE_HPX)
+
+#include <Kokkos_Core_fwd.hpp>
+
+#include <Kokkos_HostSpace.hpp>
+#include <cstddef>
+#include <iosfwd>
+
+#ifdef KOKKOS_ENABLE_HBWSPACE
+#include <Kokkos_HBWSpace.hpp>
+#endif
+
+#include <Kokkos_HostSpace.hpp>
+#include <Kokkos_Layout.hpp>
+#include <Kokkos_MemoryTraits.hpp>
+#include <Kokkos_Parallel.hpp>
+#include <Kokkos_ScratchSpace.hpp>
+#include <Kokkos_TaskScheduler.hpp>
+#include <impl/Kokkos_FunctorAdapter.hpp>
+#include <impl/Kokkos_FunctorAnalysis.hpp>
+#include <impl/Kokkos_Profiling_Interface.hpp>
+#include <impl/Kokkos_Tags.hpp>
+#include <impl/Kokkos_TaskQueue.hpp>
+
+#include <KokkosExp_MDRangePolicy.hpp>
+
+#include <hpx/apply.hpp>
+#include <hpx/hpx_start.hpp>
+#include <hpx/lcos/local/barrier.hpp>
+#include <hpx/lcos/local/counting_semaphore.hpp>
+#include <hpx/parallel/algorithms/for_loop.hpp>
+#include <hpx/parallel/algorithms/reduce.hpp>
+#include <hpx/parallel/executors/static_chunk_size.hpp>
+#include <hpx/runtime.hpp>
+#include <hpx/runtime/threads/run_as_hpx_thread.hpp>
+#include <hpx/runtime/threads/threadmanager.hpp>
+
+#include <iostream>
+#include <memory>
+#include <sstream>
+#include <stdexcept>
+#include <type_traits>
+#include <vector>
+
+// There are currently two different implementations for the parallel dispatch
+// functions:
+//
+// - 0: The HPX way. Unfortunately, this comes with unnecessary
+//      overheads at the moment, so there is
+// - 1: The manual way. This way is more verbose and does not take advantage of
+//      e.g. parallel::for_loop in HPX but it is significantly faster in many
+//      benchmarks.
+//
+// In the long run 0 should be the preferred implementation, but until HPX is
+// improved 1 will be the default.
+#ifndef KOKKOS_HPX_IMPLEMENTATION
+#define KOKKOS_HPX_IMPLEMENTATION 1
+#endif
+
+#if (KOKKOS_HPX_IMPLEMENTATION < 0) || (KOKKOS_HPX_IMPLEMENTATION > 1)
+#error "You have chosen an invalid value for KOKKOS_HPX_IMPLEMENTATION"
+#endif
+
+namespace Kokkos {
+namespace Impl {
+class thread_buffer {
+  static constexpr std::size_t m_cache_line_size = 64;
+
+  std::size_t m_num_threads;
+  std::size_t m_size_per_thread;
+  std::size_t m_size_total;
+  char *m_data;
+
+  void pad_to_cache_line(std::size_t &size) {
+    size = ((size + m_cache_line_size - 1) / m_cache_line_size) *
+           m_cache_line_size;
+  }
+
+public:
+  thread_buffer()
+      : m_num_threads(0), m_size_per_thread(0), m_size_total(0),
+        m_data(nullptr) {}
+  thread_buffer(const std::size_t num_threads,
+                const std::size_t size_per_thread) {
+    resize(num_threads, size_per_thread);
+  }
+  ~thread_buffer() { delete[] m_data; }
+
+  thread_buffer(const thread_buffer &) = delete;
+  thread_buffer(thread_buffer &&) = delete;
+  thread_buffer &operator=(const thread_buffer &) = delete;
+  thread_buffer &operator=(thread_buffer) = delete;
+
+  void resize(const std::size_t num_threads,
+              const std::size_t size_per_thread) {
+    m_num_threads = num_threads;
+    m_size_per_thread = size_per_thread;
+
+    pad_to_cache_line(m_size_per_thread);
+
+    std::size_t size_total_new = m_num_threads * m_size_per_thread;
+
+    if (m_size_total < size_total_new) {
+      delete[] m_data;
+      m_data = new char[size_total_new];
+      m_size_total = size_total_new;
+    }
+  }
+
+  char *get(std::size_t thread_num) {
+    assert(thread_num < m_num_threads);
+    if (m_data == nullptr) {
+      return nullptr;
+    }
+    return &m_data[thread_num * m_size_per_thread];
+  }
+
+  std::size_t size_per_thread() const noexcept { return m_size_per_thread; }
+  std::size_t size_total() const noexcept { return m_size_total; }
+};
+} // namespace Impl
+
+namespace Experimental {
+class HPX {
+private:
+  static bool m_hpx_initialized;
+  static Kokkos::Impl::thread_buffer m_buffer;
+#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH)
+  static hpx::future<void> m_future;
+#endif
+
+public:
+  using execution_space = HPX;
+  using memory_space = HostSpace;
+  using device_type = Kokkos::Device<execution_space, memory_space>;
+  using array_layout = LayoutRight;
+  using size_type = memory_space::size_type;
+  using scratch_memory_space = ScratchMemorySpace<HPX>;
+
+  HPX() noexcept {}
+  static void print_configuration(std::ostream &,
+                                  const bool /* verbose */ = false) {
+    std::cout << "HPX backend" << std::endl;
+  }
+
+  static bool in_parallel(HPX const & = HPX()) noexcept { return false; }
+  static void impl_static_fence(HPX const & = HPX())
+  #if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH)
+    {
+      if (hpx::threads::get_self_ptr() == nullptr) {
+        hpx::threads::run_as_hpx_thread([]() { impl_get_future().wait(); });
+      } else {
+        impl_get_future().wait();
+      }
+    }
+  #else
+        noexcept {
+    }
+  #endif
+
+  #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
+  static void fence(HPX const & = HPX()) {
+  #else
+  void fence() const {
+  #endif
+    impl_static_fence();
+  }
+
+  static bool is_asynchronous(HPX const & = HPX()) noexcept {
+#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH)
+    return true;
+#else
+    return false;
+#endif
+  }
+
+  static std::vector<HPX> partition(...) {
+    Kokkos::abort("Kokkos::Experimental::HPX::partition_master: can't partition an HPX "
+                  "instance\n");
+    return std::vector<HPX>();
+  }
+
+  template <typename F>
+  static void partition_master(F const &f, int requested_num_partitions = 0,
+                               int requested_partition_size = 0) {
+    if (requested_num_partitions > 1) {
+      Kokkos::abort("Kokkos::Experimental::HPX::partition_master: can't partition an "
+                    "HPX instance\n");
+    }
+  }
+
+  static int concurrency();
+  static void impl_initialize(int thread_count);
+  static void impl_initialize();
+  static bool impl_is_initialized() noexcept;
+  static void impl_finalize();
+
+  static int impl_thread_pool_size() noexcept {
+    hpx::runtime *rt = hpx::get_runtime_ptr();
+    if (rt == nullptr) {
+      return 0;
+    } else {
+      if (hpx::threads::get_self_ptr() == nullptr) {
+        return hpx::resource::get_thread_pool(0).get_os_thread_count();
+      } else {
+        return hpx::this_thread::get_pool()->get_os_thread_count();
+      }
+    }
+  }
+
+  static int impl_thread_pool_rank() noexcept {
+    hpx::runtime *rt = hpx::get_runtime_ptr();
+    if (rt == nullptr) {
+      return 0;
+    } else {
+      if (hpx::threads::get_self_ptr() == nullptr) {
+        return 0;
+      } else {
+        return hpx::this_thread::get_pool()->get_pool_index();
+      }
+    }
+  }
+
+  static int impl_thread_pool_size(int depth) {
+    if (depth == 0) {
+      return impl_thread_pool_size();
+    } else {
+      return 1;
+    }
+  }
+
+  static int impl_max_hardware_threads() noexcept {
+    return hpx::threads::hardware_concurrency();
+  }
+
+  static int impl_hardware_thread_id() noexcept {
+    return hpx::get_worker_thread_num();
+  }
+
+  static Kokkos::Impl::thread_buffer &impl_get_buffer() noexcept {
+    return m_buffer;
+  }
+#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH)
+  static hpx::future<void> &impl_get_future() noexcept { return m_future; }
+#endif
+
+  static constexpr const char *name() noexcept { return "HPX"; }
+};
+} // namespace Experimental
+
+namespace Impl {
+template <typename Closure>
+inline void dispatch_execute_task(Closure *closure) {
+#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH)
+  if (hpx::threads::get_self_ptr() == nullptr) {
+    hpx::threads::run_as_hpx_thread([closure]() {
+      hpx::future<void> &fut = Kokkos::Experimental::HPX::impl_get_future();
+      Closure closure_copy = *closure;
+      fut = fut.then([closure_copy](hpx::future<void> &&) {
+        closure_copy.execute_task();
+      });
+    });
+  } else {
+    hpx::future<void> &fut = Kokkos::Experimental::HPX::impl_get_future();
+    Closure closure_copy = *closure;
+    fut = fut.then(
+        [closure_copy](hpx::future<void> &&) { closure_copy.execute_task(); });
+  }
+#else
+  if (hpx::threads::get_self_ptr() == nullptr) {
+    hpx::threads::run_as_hpx_thread([closure]() { closure->execute_task(); });
+  } else {
+    closure->execute_task();
+  }
+#endif
+}
+} // namespace Impl
+} // namespace Kokkos
+
+namespace Kokkos {
+namespace Impl {
+template <>
+struct MemorySpaceAccess<Kokkos::Experimental::HPX::memory_space,
+                         Kokkos::Experimental::HPX::scratch_memory_space> {
+  enum { assignable = false };
+  enum { accessible = true };
+  enum { deepcopy = false };
+};
+
+template <>
+struct VerifyExecutionCanAccessMemorySpace<
+    Kokkos::Experimental::HPX::memory_space,
+    Kokkos::Experimental::HPX::scratch_memory_space> {
+  enum { value = true };
+  inline static void verify(void) {}
+  inline static void verify(const void *) {}
+};
+} // namespace Impl
+} // namespace Kokkos
+
+namespace Kokkos {
+namespace Experimental {
+template <> class UniqueToken<HPX, UniqueTokenScope::Instance> {
+public:
+  using execution_space = HPX;
+  using size_type = int;
+  UniqueToken(execution_space const & = execution_space()) noexcept {}
+
+  // NOTE: Currently this assumes that there is no oversubscription.
+  // hpx::get_num_worker_threads can't be used directly because it may yield
+  // it's task (problematic if called after hpx::get_worker_thread_num).
+  int size() const noexcept { return HPX::impl_max_hardware_threads(); }
+  int acquire() const noexcept { return HPX::impl_hardware_thread_id(); }
+  void release(int) const noexcept {}
+};
+
+template <> class UniqueToken<HPX, UniqueTokenScope::Global> {
+public:
+  using execution_space = HPX;
+  using size_type = int;
+  UniqueToken(execution_space const & = execution_space()) noexcept {}
+
+  // NOTE: Currently this assumes that there is no oversubscription.
+  // hpx::get_num_worker_threads can't be used directly because it may yield
+  // it's task (problematic if called after hpx::get_worker_thread_num).
+  int size() const noexcept { return HPX::impl_max_hardware_threads(); }
+  int acquire() const noexcept { return HPX::impl_hardware_thread_id(); }
+  void release(int) const noexcept {}
+};
+} // namespace Experimental
+} // namespace Kokkos
+
+namespace Kokkos {
+namespace Impl {
+
+struct HPXTeamMember {
+public:
+  using execution_space = Kokkos::Experimental::HPX;
+  using scratch_memory_space =
+      Kokkos::ScratchMemorySpace<Kokkos::Experimental::HPX>;
+
+private:
+  scratch_memory_space m_team_shared;
+  std::size_t m_team_shared_size;
+
+  int m_league_size;
+  int m_league_rank;
+  int m_team_size;
+  int m_team_rank;
+
+public:
+  KOKKOS_INLINE_FUNCTION
+  const scratch_memory_space &team_shmem() const {
+    return m_team_shared.set_team_thread_mode(0, 1, 0);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const execution_space::scratch_memory_space &team_scratch(const int) const {
+    return m_team_shared.set_team_thread_mode(0, 1, 0);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const execution_space::scratch_memory_space &thread_scratch(const int) const {
+    return m_team_shared.set_team_thread_mode(0, team_size(), team_rank());
+  }
+
+  KOKKOS_INLINE_FUNCTION int league_rank() const noexcept {
+    return m_league_rank;
+  }
+
+  KOKKOS_INLINE_FUNCTION int league_size() const noexcept {
+    return m_league_size;
+  }
+
+  KOKKOS_INLINE_FUNCTION int team_rank() const noexcept { return m_team_rank; }
+  KOKKOS_INLINE_FUNCTION int team_size() const noexcept { return m_team_size; }
+
+  template <class... Properties>
+  constexpr KOKKOS_INLINE_FUNCTION
+  HPXTeamMember(const TeamPolicyInternal<Kokkos::Experimental::HPX,
+                                         Properties...> &policy,
+                const int team_rank, const int league_rank, void *scratch,
+                int scratch_size) noexcept
+      : m_team_shared(scratch, scratch_size, scratch, scratch_size),
+        m_team_shared_size(scratch_size), m_league_size(policy.league_size()),
+        m_league_rank(league_rank), m_team_size(policy.team_size()),
+        m_team_rank(team_rank) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void team_barrier() const {}
+
+  template <class ValueType>
+  KOKKOS_INLINE_FUNCTION void team_broadcast(ValueType &, const int &) const {
+    static_assert(std::is_trivially_default_constructible<ValueType>(),
+                  "Only trivial constructible types can be broadcasted");
+  }
+
+  template <class Closure, class ValueType>
+  KOKKOS_INLINE_FUNCTION void team_broadcast(const Closure &, ValueType &,
+                                             const int &) const {
+    static_assert(std::is_trivially_default_constructible<ValueType>(),
+                  "Only trivial constructible types can be broadcasted");
+  }
+
+  template <class ValueType, class JoinOp>
+  KOKKOS_INLINE_FUNCTION ValueType team_reduce(const ValueType &value,
+                                               const JoinOp &) const {
+    return value;
+  }
+
+  template <class ReducerType>
+  KOKKOS_INLINE_FUNCTION
+      typename std::enable_if<is_reducer<ReducerType>::value>::type
+      team_reduce(const ReducerType &reducer) const {}
+
+  template <typename Type>
+  KOKKOS_INLINE_FUNCTION Type
+  team_scan(const Type &value, Type *const global_accum = nullptr) const {
+    if (global_accum) {
+      Kokkos::atomic_fetch_add(global_accum, value);
+    }
+
+    return 0;
+  }
+};
+
+template <class... Properties>
+class TeamPolicyInternal<Kokkos::Experimental::HPX, Properties...>
+    : public PolicyTraits<Properties...> {
+  using traits = PolicyTraits<Properties...>;
+
+  int m_league_size;
+  int m_team_size;
+  std::size_t m_team_scratch_size[2];
+  std::size_t m_thread_scratch_size[2];
+  int m_chunk_size;
+
+public:
+  using member_type = HPXTeamMember;
+
+  // NOTE: Max size is 1 for simplicity. In most cases more than 1 is not
+  // necessary on CPU. Implement later if there is a need.
+  template <class FunctorType>
+  inline static int team_size_max(const FunctorType &) {
+    return 1;
+  }
+
+  template <class FunctorType>
+  inline static int team_size_recommended(const FunctorType &) {
+    return 1;
+  }
+
+  template <class FunctorType>
+  inline static int team_size_recommended(const FunctorType &, const int &) {
+    return 1;
+  }
+
+  template <class FunctorType>
+  int team_size_max(const FunctorType &, const ParallelForTag &) const {
+    return 1;
+  }
+
+  template <class FunctorType>
+  int team_size_max(const FunctorType &, const ParallelReduceTag &) const {
+    return 1;
+  }
+  template <class FunctorType>
+  int team_size_recommended(const FunctorType &, const ParallelForTag &) const {
+    return 1;
+  }
+  template <class FunctorType>
+  int team_size_recommended(const FunctorType &,
+                            const ParallelReduceTag &) const {
+    return 1;
+  }
+
+private:
+  inline void init(const int league_size_request, const int team_size_request) {
+    m_league_size = league_size_request;
+    const int max_team_size = 1; // TODO: Can't use team_size_max(...) because
+                                 // it requires a functor as argument.
+    m_team_size =
+        team_size_request > max_team_size ? max_team_size : team_size_request;
+
+    if (m_chunk_size > 0) {
+      if (!Impl::is_integral_power_of_two(m_chunk_size))
+        Kokkos::abort("TeamPolicy blocking granularity must be power of two");
+    } else {
+      int new_chunk_size = 1;
+      while (new_chunk_size * 4 * Kokkos::Experimental::HPX::concurrency() <
+             m_league_size) {
+        new_chunk_size *= 2;
+      }
+
+      if (new_chunk_size < 128) {
+        new_chunk_size = 1;
+        while ((new_chunk_size * Kokkos::Experimental::HPX::concurrency() <
+                m_league_size) &&
+               (new_chunk_size < 128))
+          new_chunk_size *= 2;
+      }
+
+      m_chunk_size = new_chunk_size;
+    }
+  }
+
+public:
+  inline int team_size() const { return m_team_size; }
+  inline int league_size() const { return m_league_size; }
+
+  inline size_t scratch_size(const int &level, int team_size_ = -1) const {
+    if (team_size_ < 0) {
+      team_size_ = m_team_size;
+    }
+    return m_team_scratch_size[level] +
+           team_size_ * m_thread_scratch_size[level];
+  }
+
+public:
+  template <class ExecSpace, class... OtherProperties>
+  friend class TeamPolicyInternal;
+
+  template <class... OtherProperties>
+  TeamPolicyInternal(
+      const TeamPolicyInternal<Kokkos::Experimental::HPX, OtherProperties...> &p) {
+    m_league_size = p.m_league_size;
+    m_team_size = p.m_team_size;
+    m_team_scratch_size[0] = p.m_team_scratch_size[0];
+    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
+    m_team_scratch_size[1] = p.m_team_scratch_size[1];
+    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
+    m_chunk_size = p.m_chunk_size;
+  }
+
+  TeamPolicyInternal(const typename traits::execution_space &,
+                     int league_size_request, int team_size_request,
+                     int /* vector_length_request */ = 1)
+      : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0},
+        m_chunk_size(0) {
+    init(league_size_request, team_size_request);
+  }
+
+  TeamPolicyInternal(const typename traits::execution_space &,
+                     int league_size_request,
+                     const Kokkos::AUTO_t &team_size_request,
+                     int /* vector_length_request */ = 1)
+      : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0},
+        m_chunk_size(0) {
+    init(league_size_request, 1);
+  }
+
+  TeamPolicyInternal(int league_size_request, int team_size_request,
+                     int /* vector_length_request */ = 1)
+      : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0},
+        m_chunk_size(0) {
+    init(league_size_request, team_size_request);
+  }
+
+  TeamPolicyInternal(int league_size_request,
+                     const Kokkos::AUTO_t &team_size_request,
+                     int /* vector_length_request */ = 1)
+      : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0},
+        m_chunk_size(0) {
+    init(league_size_request, 1);
+  }
+
+  inline int chunk_size() const { return m_chunk_size; }
+
+  inline TeamPolicyInternal &
+  set_chunk_size(typename traits::index_type chunk_size_) {
+    m_chunk_size = chunk_size_;
+    return *this;
+  }
+
+  inline TeamPolicyInternal &set_scratch_size(const int &level,
+                                              const PerTeamValue &per_team) {
+    m_team_scratch_size[level] = per_team.value;
+    return *this;
+  }
+
+  inline TeamPolicyInternal &
+  set_scratch_size(const int &level, const PerThreadValue &per_thread) {
+    m_thread_scratch_size[level] = per_thread.value;
+    return *this;
+  }
+
+  inline TeamPolicyInternal &
+  set_scratch_size(const int &level, const PerTeamValue &per_team,
+                   const PerThreadValue &per_thread) {
+    m_team_scratch_size[level] = per_team.value;
+    m_thread_scratch_size[level] = per_thread.value;
+    return *this;
+  }
+};
+} // namespace Impl
+} // namespace Kokkos
+
+namespace Kokkos {
+namespace Impl {
+
+template <class FunctorType, class... Traits>
+class ParallelFor<FunctorType, Kokkos::RangePolicy<Traits...>,
+                  Kokkos::Experimental::HPX> {
+private:
+  using Policy = Kokkos::RangePolicy<Traits...>;
+  using WorkTag = typename Policy::work_tag;
+  using WorkRange = typename Policy::WorkRange;
+  using Member = typename Policy::member_type;
+
+  const FunctorType m_functor;
+  const Policy m_policy;
+
+  template <class TagType>
+  static typename std::enable_if<std::is_same<TagType, void>::value>::type
+  execute_functor(const FunctorType &functor, const Member i) {
+    functor(i);
+  }
+
+  template <class TagType>
+  static typename std::enable_if<!std::is_same<TagType, void>::value>::type
+  execute_functor(const FunctorType &functor, const Member i) {
+    const TagType t{};
+    functor(t, i);
+  }
+
+  template <class TagType>
+  static typename std::enable_if<std::is_same<TagType, void>::value>::type
+  execute_functor_range(const FunctorType &functor, const Member i_begin,
+                        const Member i_end) {
+    for (Member i = i_begin; i < i_end; ++i) {
+      functor(i);
+    }
+  }
+
+  template <class TagType>
+  static typename std::enable_if<!std::is_same<TagType, void>::value>::type
+  execute_functor_range(const FunctorType &functor, const Member i_begin,
+                        const Member i_end) {
+    const TagType t{};
+    for (Member i = i_begin; i < i_end; ++i) {
+      functor(t, i);
+    }
+  }
+
+public:
+  void execute() const { Kokkos::Impl::dispatch_execute_task(this); }
+
+  void execute_task() const {
+#if KOKKOS_HPX_IMPLEMENTATION == 0
+    using hpx::parallel::for_loop;
+    using hpx::parallel::execution::par;
+    using hpx::parallel::execution::static_chunk_size;
+
+    for_loop(par.with(static_chunk_size(m_policy.chunk_size())),
+             m_policy.begin(), m_policy.end(), [this](const Member i) {
+               execute_functor<WorkTag>(m_functor, i);
+             });
+
+#elif KOKKOS_HPX_IMPLEMENTATION == 1
+    using hpx::apply;
+    using hpx::lcos::local::counting_semaphore;
+
+    counting_semaphore sem(0);
+    std::size_t num_tasks = 0;
+
+    for (Member i_begin = m_policy.begin(); i_begin < m_policy.end();
+         i_begin += m_policy.chunk_size()) {
+      apply([this, &sem, i_begin]() {
+        const Member i_end =
+            (std::min)(i_begin + m_policy.chunk_size(), m_policy.end());
+        execute_functor_range<WorkTag>(m_functor, i_begin, i_end);
+
+        sem.signal(1);
+      });
+
+      ++num_tasks;
+    }
+
+    sem.wait(num_tasks);
+#endif
+  }
+
+  inline ParallelFor(const FunctorType &arg_functor, Policy arg_policy)
+      : m_functor(arg_functor), m_policy(arg_policy) {}
+};
+
+template <class FunctorType, class... Traits>
+class ParallelFor<FunctorType, Kokkos::MDRangePolicy<Traits...>,
+                  Kokkos::Experimental::HPX> {
+private:
+  using MDRangePolicy = Kokkos::MDRangePolicy<Traits...>;
+  using Policy = typename MDRangePolicy::impl_range_policy;
+  using WorkTag = typename MDRangePolicy::work_tag;
+  using WorkRange = typename Policy::WorkRange;
+  using Member = typename Policy::member_type;
+  using iterate_type =
+      typename Kokkos::Impl::HostIterateTile<MDRangePolicy, FunctorType,
+                                             WorkTag, void>;
+
+  const FunctorType m_functor;
+  const MDRangePolicy m_mdr_policy;
+  const Policy m_policy;
+
+public:
+  void execute() const { dispatch_execute_task(this); }
+
+  inline void execute_task() const {
+#if KOKKOS_HPX_IMPLEMENTATION == 0
+    using hpx::parallel::for_loop;
+    using hpx::parallel::execution::par;
+    using hpx::parallel::execution::static_chunk_size;
+
+    for_loop(par.with(static_chunk_size(m_policy.chunk_size())),
+             m_policy.begin(), m_policy.end(), [this](const Member i) {
+               iterate_type(m_mdr_policy, m_functor)(i);
+             });
+
+#elif KOKKOS_HPX_IMPLEMENTATION == 1
+    using hpx::apply;
+    using hpx::lcos::local::counting_semaphore;
+
+    counting_semaphore sem(0);
+    std::size_t num_tasks = 0;
+
+    for (Member i_begin = m_policy.begin(); i_begin < m_policy.end();
+         i_begin += m_policy.chunk_size()) {
+      apply([this, &sem, i_begin]() {
+        const Member i_end =
+            (std::min)(i_begin + m_policy.chunk_size(), m_policy.end());
+        for (Member i = i_begin; i < i_end; ++i) {
+          iterate_type(m_mdr_policy, m_functor)(i);
+        }
+
+        sem.signal(1);
+      });
+
+      ++num_tasks;
+    }
+
+    sem.wait(num_tasks);
+#endif
+  }
+
+  inline ParallelFor(const FunctorType &arg_functor, MDRangePolicy arg_policy)
+      : m_functor(arg_functor), m_mdr_policy(arg_policy),
+        m_policy(Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1)) {}
+};
+} // namespace Impl
+} // namespace Kokkos
+
+namespace Kokkos {
+namespace Impl {
+template <class FunctorType, class ReducerType, class... Traits>
+class ParallelReduce<FunctorType, Kokkos::RangePolicy<Traits...>, ReducerType,
+                     Kokkos::Experimental::HPX> {
+private:
+  using Policy = Kokkos::RangePolicy<Traits...>;
+  using WorkTag = typename Policy::work_tag;
+  using WorkRange = typename Policy::WorkRange;
+  using Member = typename Policy::member_type;
+  using Analysis =
+      FunctorAnalysis<FunctorPatternInterface::REDUCE, Policy, FunctorType>;
+  using ReducerConditional =
+      Kokkos::Impl::if_c<std::is_same<InvalidType, ReducerType>::value,
+                         FunctorType, ReducerType>;
+  using ReducerTypeFwd = typename ReducerConditional::type;
+  using WorkTagFwd =
+      typename Kokkos::Impl::if_c<std::is_same<InvalidType, ReducerType>::value,
+                                  WorkTag, void>::type;
+  using ValueInit = Kokkos::Impl::FunctorValueInit<ReducerTypeFwd, WorkTagFwd>;
+  using ValueJoin = Kokkos::Impl::FunctorValueJoin<ReducerTypeFwd, WorkTagFwd>;
+  using ValueOps = Kokkos::Impl::FunctorValueOps<ReducerTypeFwd, WorkTagFwd>;
+  using value_type = typename Analysis::value_type;
+  using pointer_type = typename Analysis::pointer_type;
+  using reference_type = typename Analysis::reference_type;
+
+  const FunctorType m_functor;
+  const Policy m_policy;
+  const ReducerType m_reducer;
+  const pointer_type m_result_ptr;
+
+  bool m_force_synchronous;
+
+  template <class TagType>
+  inline static
+      typename std::enable_if<std::is_same<TagType, void>::value>::type
+      execute_functor(const FunctorType &functor, const Member i,
+                      reference_type update) {
+    functor(i, update);
+  }
+
+  template <class TagType>
+  inline static
+      typename std::enable_if<!std::is_same<TagType, void>::value>::type
+      execute_functor(const FunctorType &functor, const Member i,
+                      reference_type update) {
+    const TagType t{};
+    functor(t, i, update);
+  }
+
+  template <class TagType>
+  inline typename std::enable_if<std::is_same<TagType, void>::value>::type
+  execute_functor_range(reference_type update, const Member i_begin,
+                        const Member i_end) const {
+    for (Member i = i_begin; i < i_end; ++i) {
+      m_functor(i, update);
+    }
+  }
+
+  template <class TagType>
+  inline typename std::enable_if<!std::is_same<TagType, void>::value>::type
+  execute_functor_range(reference_type update, const Member i_begin,
+                        const Member i_end) const {
+    const TagType t{};
+
+    for (Member i = i_begin; i < i_end; ++i) {
+      m_functor(t, i, update);
+    }
+  }
+
+  class value_type_wrapper {
+  private:
+    std::size_t m_value_size;
+    char *m_value_buffer;
+
+  public:
+    value_type_wrapper() : m_value_size(0), m_value_buffer(nullptr) {}
+
+    value_type_wrapper(const std::size_t value_size)
+        : m_value_size(value_size), m_value_buffer(new char[m_value_size]) {}
+
+    value_type_wrapper(const value_type_wrapper &other)
+        : m_value_size(0), m_value_buffer(nullptr) {
+      if (this != &other) {
+        m_value_buffer = new char[other.m_value_size];
+        m_value_size = other.m_value_size;
+
+        std::copy(other.m_value_buffer, other.m_value_buffer + m_value_size,
+                  m_value_buffer);
+      }
+    }
+
+    ~value_type_wrapper() { delete[] m_value_buffer; }
+
+    value_type_wrapper(value_type_wrapper &&other)
+        : m_value_size(0), m_value_buffer(nullptr) {
+      if (this != &other) {
+        m_value_buffer = other.m_value_buffer;
+        m_value_size = other.m_value_size;
+
+        other.m_value_buffer = nullptr;
+        other.m_value_size = 0;
+      }
+    }
+
+    value_type_wrapper &operator=(const value_type_wrapper &other) {
+      if (this != &other) {
+        delete[] m_value_buffer;
+        m_value_buffer = new char[other.m_value_size];
+        m_value_size = other.m_value_size;
+
+        std::copy(other.m_value_buffer, other.m_value_buffer + m_value_size,
+                  m_value_buffer);
+      }
+
+      return *this;
+    }
+
+    value_type_wrapper &operator=(value_type_wrapper &&other) {
+      if (this != &other) {
+        delete[] m_value_buffer;
+        m_value_buffer = other.m_value_buffer;
+        m_value_size = other.m_value_size;
+
+        other.m_value_buffer = nullptr;
+        other.m_value_size = 0;
+      }
+
+      return *this;
+    }
+
+    pointer_type pointer() const {
+      return reinterpret_cast<pointer_type>(m_value_buffer);
+    }
+
+    reference_type reference() const {
+      return ValueOps::reference(
+          reinterpret_cast<pointer_type>(m_value_buffer));
+    }
+  };
+
+public:
+  void execute() const {
+    dispatch_execute_task(this);
+  }
+
+  inline void execute_task() const {
+    const int num_worker_threads = Kokkos::Experimental::HPX::concurrency();
+
+    std::size_t value_size =
+        Analysis::value_size(ReducerConditional::select(m_functor, m_reducer));
+
+    using hpx::parallel::for_loop;
+    using hpx::parallel::execution::par;
+
+#if KOKKOS_HPX_IMPLEMENTATION == 0
+    // NOTE: This version makes the most use of HPX functionality, but
+    // requires the struct value_type_wrapper to handle different
+    // reference_types. It is also significantly slower than the version
+    // below due to not reusing the buffer used by other functions.
+    using hpx::parallel::reduction;
+    using hpx::parallel::execution::static_chunk_size;
+
+    value_type_wrapper final_value(value_size);
+    value_type_wrapper identity(value_size);
+
+    ValueInit::init(ReducerConditional::select(m_functor, m_reducer),
+                    final_value.pointer());
+    ValueInit::init(ReducerConditional::select(m_functor, m_reducer),
+                    identity.pointer());
+
+    for_loop(par.with(static_chunk_size(m_policy.chunk_size())),
+             m_policy.begin(), m_policy.end(),
+             reduction(final_value, identity,
+                       [this](value_type_wrapper &a,
+                              value_type_wrapper &b) -> value_type_wrapper & {
+                         ValueJoin::join(
+                             ReducerConditional::select(m_functor, m_reducer),
+                             a.pointer(), b.pointer());
+                         return a;
+                       }),
+             [this](Member i, value_type_wrapper &update) {
+               execute_functor<WorkTag>(m_functor, i, update.reference());
+             });
+
+    pointer_type final_value_ptr = final_value.pointer();
+
+#elif KOKKOS_HPX_IMPLEMENTATION == 1
+    thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer();
+    buffer.resize(num_worker_threads, value_size);
+
+    for_loop(par, 0, num_worker_threads, [this, &buffer](std::size_t t) {
+      ValueInit::init(ReducerConditional::select(m_functor, m_reducer),
+                      reinterpret_cast<pointer_type>(buffer.get(t)));
+    });
+
+    using hpx::apply;
+    using hpx::lcos::local::counting_semaphore;
+
+    counting_semaphore sem(0);
+    std::size_t num_tasks = 0;
+
+    for (Member i_begin = m_policy.begin(); i_begin < m_policy.end();
+         i_begin += m_policy.chunk_size()) {
+      apply([this, &buffer, &sem, i_begin]() {
+        reference_type update =
+            ValueOps::reference(reinterpret_cast<pointer_type>(
+                buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id())));
+        const Member i_end =
+            (std::min)(i_begin + m_policy.chunk_size(), m_policy.end());
+        execute_functor_range<WorkTag>(update, i_begin, i_end);
+
+        sem.signal(1);
+      });
+
+      ++num_tasks;
+    }
+
+    sem.wait(num_tasks);
+
+    for (int i = 1; i < num_worker_threads; ++i) {
+      ValueJoin::join(ReducerConditional::select(m_functor, m_reducer),
+                      reinterpret_cast<pointer_type>(buffer.get(0)),
+                      reinterpret_cast<pointer_type>(buffer.get(i)));
+    }
+
+    pointer_type final_value_ptr =
+        reinterpret_cast<pointer_type>(buffer.get(0));
+#endif
+
+    Kokkos::Impl::FunctorFinal<ReducerTypeFwd, WorkTagFwd>::final(
+        ReducerConditional::select(m_functor, m_reducer), final_value_ptr);
+
+    if (m_result_ptr != nullptr) {
+      const int n = Analysis::value_count(
+          ReducerConditional::select(m_functor, m_reducer));
+
+      for (int j = 0; j < n; ++j) {
+        m_result_ptr[j] = final_value_ptr[j];
+      }
+    }
+  }
+
+  template <class ViewType>
+  inline ParallelReduce(
+      const FunctorType &arg_functor, Policy arg_policy,
+      const ViewType &arg_view,
+      typename std::enable_if<Kokkos::is_view<ViewType>::value &&
+                                  !Kokkos::is_reducer_type<ReducerType>::value,
+                              void *>::type = NULL)
+      : m_functor(arg_functor), m_policy(arg_policy), m_reducer(InvalidType()),
+        m_result_ptr(arg_view.data()),
+        m_force_synchronous(!arg_view.impl_track().has_record()) {}
+
+  inline ParallelReduce(const FunctorType &arg_functor, Policy arg_policy,
+                        const ReducerType &reducer)
+      : m_functor(arg_functor), m_policy(arg_policy), m_reducer(reducer),
+        m_result_ptr(reducer.view().data()),
+        m_force_synchronous(!reducer.view().impl_track().has_record()) {}
+};
+
+template <class FunctorType, class ReducerType, class... Traits>
+class ParallelReduce<FunctorType, Kokkos::MDRangePolicy<Traits...>, ReducerType,
+                     Kokkos::Experimental::HPX> {
+private:
+  using MDRangePolicy = Kokkos::MDRangePolicy<Traits...>;
+  using Policy = typename MDRangePolicy::impl_range_policy;
+  using WorkTag = typename MDRangePolicy::work_tag;
+  using WorkRange = typename Policy::WorkRange;
+  using Member = typename Policy::member_type;
+  using Analysis = FunctorAnalysis<FunctorPatternInterface::REDUCE,
+                                   MDRangePolicy, FunctorType>;
+  using ReducerConditional =
+      Kokkos::Impl::if_c<std::is_same<InvalidType, ReducerType>::value,
+                         FunctorType, ReducerType>;
+  using ReducerTypeFwd = typename ReducerConditional::type;
+  using WorkTagFwd =
+      typename Kokkos::Impl::if_c<std::is_same<InvalidType, ReducerType>::value,
+                                  WorkTag, void>::type;
+  using ValueInit = Kokkos::Impl::FunctorValueInit<ReducerTypeFwd, WorkTagFwd>;
+  using ValueJoin = Kokkos::Impl::FunctorValueJoin<ReducerTypeFwd, WorkTagFwd>;
+  using ValueOps = Kokkos::Impl::FunctorValueOps<ReducerTypeFwd, WorkTagFwd>;
+  using pointer_type = typename Analysis::pointer_type;
+  using value_type = typename Analysis::value_type;
+  using reference_type = typename Analysis::reference_type;
+  using iterate_type =
+      typename Kokkos::Impl::HostIterateTile<MDRangePolicy, FunctorType,
+                                             WorkTag, reference_type>;
+
+  const FunctorType m_functor;
+  const MDRangePolicy m_mdr_policy;
+  const Policy m_policy;
+  const ReducerType m_reducer;
+  const pointer_type m_result_ptr;
+
+  bool m_force_synchronous;
+
+public:
+  void execute() const {
+    dispatch_execute_task(this);
+  }
+
+  inline void execute_task() const {
+    const int num_worker_threads = Kokkos::Experimental::HPX::concurrency();
+    const std::size_t value_size =
+        Analysis::value_size(ReducerConditional::select(m_functor, m_reducer));
+
+    thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer();
+    buffer.resize(num_worker_threads, value_size);
+
+    using hpx::parallel::for_loop;
+    using hpx::parallel::execution::par;
+
+    for_loop(par, 0, num_worker_threads, [this, &buffer](std::size_t t) {
+      ValueInit::init(ReducerConditional::select(m_functor, m_reducer),
+                      reinterpret_cast<pointer_type>(buffer.get(t)));
+    });
+
+#if KOKKOS_HPX_IMPLEMENTATION == 0
+    using hpx::parallel::execution::static_chunk_size;
+
+    for_loop(par.with(static_chunk_size(m_policy.chunk_size())),
+             m_policy.begin(), m_policy.end(), [this, &buffer](const Member i) {
+               reference_type update = ValueOps::reference(
+                   reinterpret_cast<pointer_type>(buffer.get(
+                       Kokkos::Experimental::HPX::impl_hardware_thread_id())));
+               iterate_type(m_mdr_policy, m_functor, update)(i);
+             });
+
+#elif KOKKOS_HPX_IMPLEMENTATION == 1
+    using hpx::apply;
+    using hpx::lcos::local::counting_semaphore;
+
+    counting_semaphore sem(0);
+    std::size_t num_tasks = 0;
+
+    for (Member i_begin = m_policy.begin(); i_begin < m_policy.end();
+         i_begin += m_policy.chunk_size()) {
+      apply([this, &buffer, &sem, i_begin]() {
+        reference_type update =
+            ValueOps::reference(reinterpret_cast<pointer_type>(
+                buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id())));
+        const Member i_end =
+            (std::min)(i_begin + m_policy.chunk_size(), m_policy.end());
+
+        for (Member i = i_begin; i < i_end; ++i) {
+          iterate_type(m_mdr_policy, m_functor, update)(i);
+        }
+
+        sem.signal(1);
+      });
+
+      ++num_tasks;
+    }
+
+    sem.wait(num_tasks);
+#endif
+
+    for (int i = 1; i < num_worker_threads; ++i) {
+      ValueJoin::join(ReducerConditional::select(m_functor, m_reducer),
+                      reinterpret_cast<pointer_type>(buffer.get(0)),
+                      reinterpret_cast<pointer_type>(buffer.get(i)));
+    }
+
+    Kokkos::Impl::FunctorFinal<ReducerTypeFwd, WorkTagFwd>::final(
+        ReducerConditional::select(m_functor, m_reducer),
+        reinterpret_cast<pointer_type>(buffer.get(0)));
+
+    if (m_result_ptr != nullptr) {
+      const int n = Analysis::value_count(
+          ReducerConditional::select(m_functor, m_reducer));
+
+      for (int j = 0; j < n; ++j) {
+        m_result_ptr[j] = reinterpret_cast<pointer_type>(buffer.get(0))[j];
+      }
+    }
+  }
+
+  template <class ViewType>
+  inline ParallelReduce(
+      const FunctorType &arg_functor, MDRangePolicy arg_policy,
+      const ViewType &arg_view,
+      typename std::enable_if<Kokkos::is_view<ViewType>::value &&
+                                  !Kokkos::is_reducer_type<ReducerType>::value,
+                              void *>::type = NULL)
+      : m_functor(arg_functor), m_mdr_policy(arg_policy),
+        m_policy(Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1)),
+        m_reducer(InvalidType()), m_result_ptr(arg_view.data()),
+        m_force_synchronous(!arg_view.impl_track().has_record()) {}
+
+  inline ParallelReduce(const FunctorType &arg_functor,
+                        MDRangePolicy arg_policy, const ReducerType &reducer)
+      : m_functor(arg_functor), m_mdr_policy(arg_policy),
+        m_policy(Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1)),
+        m_reducer(reducer), m_result_ptr(reducer.view().data()),
+        m_force_synchronous(!reducer.view().impl_track().has_record()) {}
+};
+} // namespace Impl
+} // namespace Kokkos
+
+namespace Kokkos {
+namespace Impl {
+
+template <class FunctorType, class... Traits>
+class ParallelScan<FunctorType, Kokkos::RangePolicy<Traits...>,
+                   Kokkos::Experimental::HPX> {
+private:
+  using Policy = Kokkos::RangePolicy<Traits...>;
+  using WorkTag = typename Policy::work_tag;
+  using WorkRange = typename Policy::WorkRange;
+  using Member = typename Policy::member_type;
+  using Analysis =
+      FunctorAnalysis<FunctorPatternInterface::SCAN, Policy, FunctorType>;
+  using ValueInit = Kokkos::Impl::FunctorValueInit<FunctorType, WorkTag>;
+  using ValueJoin = Kokkos::Impl::FunctorValueJoin<FunctorType, WorkTag>;
+  using ValueOps = Kokkos::Impl::FunctorValueOps<FunctorType, WorkTag>;
+  using pointer_type = typename Analysis::pointer_type;
+  using reference_type = typename Analysis::reference_type;
+  using value_type = typename Analysis::value_type;
+
+  const FunctorType m_functor;
+  const Policy m_policy;
+
+  template <class TagType>
+  inline static
+      typename std::enable_if<std::is_same<TagType, void>::value>::type
+      execute_functor_range(const FunctorType &functor, const Member i_begin,
+                            const Member i_end, reference_type update,
+                            const bool final) {
+    for (Member i = i_begin; i < i_end; ++i) {
+      functor(i, update, final);
+    }
+  }
+
+  template <class TagType>
+  inline static
+      typename std::enable_if<!std::is_same<TagType, void>::value>::type
+      execute_functor_range(const FunctorType &functor, const Member i_begin,
+                            const Member i_end, reference_type update,
+                            const bool final) {
+    const TagType t{};
+    for (Member i = i_begin; i < i_end; ++i) {
+      functor(t, i, update, final);
+    }
+  }
+
+public:
+  void execute() const { dispatch_execute_task(this); }
+
+  inline void execute_task() const {
+    const int num_worker_threads = Kokkos::Experimental::HPX::concurrency();
+    const int value_count = Analysis::value_count(m_functor);
+    const std::size_t value_size = Analysis::value_size(m_functor);
+
+    thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer();
+    buffer.resize(num_worker_threads, 2 * value_size);
+
+    using hpx::lcos::local::barrier;
+    using hpx::parallel::for_loop;
+    using hpx::parallel::execution::par;
+    using hpx::parallel::execution::static_chunk_size;
+
+    barrier bar(num_worker_threads);
+
+    for_loop(par.with(static_chunk_size(1)), 0, num_worker_threads,
+             [this, &buffer, &bar, num_worker_threads, value_count,
+              value_size](std::size_t const t) {
+               reference_type update_sum = ValueInit::init(
+                   m_functor, reinterpret_cast<pointer_type>(buffer.get(t)));
+
+               const WorkRange range(m_policy, t, num_worker_threads);
+               execute_functor_range<WorkTag>(m_functor, range.begin(),
+                                              range.end(), update_sum, false);
+
+               bar.wait();
+
+               if (t == 0) {
+                 ValueInit::init(m_functor, reinterpret_cast<pointer_type>(
+                                                buffer.get(0) + value_size));
+
+                 for (int i = 1; i < num_worker_threads; ++i) {
+                   pointer_type ptr_1_prev =
+                       reinterpret_cast<pointer_type>(buffer.get(i - 1));
+                   pointer_type ptr_2_prev = reinterpret_cast<pointer_type>(
+                       buffer.get(i - 1) + value_size);
+                   pointer_type ptr_2 = reinterpret_cast<pointer_type>(
+                       buffer.get(i) + value_size);
+
+                   for (int j = 0; j < value_count; ++j) {
+                     ptr_2[j] = ptr_2_prev[j];
+                   }
+
+                   ValueJoin::join(m_functor, ptr_2, ptr_1_prev);
+                 }
+               }
+
+               bar.wait();
+
+               reference_type update_base = ValueOps::reference(
+                   reinterpret_cast<pointer_type>(buffer.get(t) + value_size));
+
+               execute_functor_range<WorkTag>(m_functor, range.begin(),
+                                              range.end(), update_base, true);
+             });
+  }
+
+  inline ParallelScan(const FunctorType &arg_functor, const Policy &arg_policy)
+      : m_functor(arg_functor), m_policy(arg_policy) {}
+};
+
+template <class FunctorType, class ReturnType, class... Traits>
+class ParallelScanWithTotal<FunctorType, Kokkos::RangePolicy<Traits...>,
+                            ReturnType, Kokkos::Experimental::HPX> {
+private:
+  using Policy = Kokkos::RangePolicy<Traits...>;
+  using WorkTag = typename Policy::work_tag;
+  using WorkRange = typename Policy::WorkRange;
+  using Member = typename Policy::member_type;
+  using Analysis =
+      FunctorAnalysis<FunctorPatternInterface::SCAN, Policy, FunctorType>;
+  using ValueInit = Kokkos::Impl::FunctorValueInit<FunctorType, WorkTag>;
+  using ValueJoin = Kokkos::Impl::FunctorValueJoin<FunctorType, WorkTag>;
+  using ValueOps = Kokkos::Impl::FunctorValueOps<FunctorType, WorkTag>;
+  using pointer_type = typename Analysis::pointer_type;
+  using reference_type = typename Analysis::reference_type;
+  using value_type = typename Analysis::value_type;
+
+  const FunctorType m_functor;
+  const Policy m_policy;
+  ReturnType &m_returnvalue;
+
+  template <class TagType>
+  inline static
+      typename std::enable_if<std::is_same<TagType, void>::value>::type
+      execute_functor_range(const FunctorType &functor, const Member i_begin,
+                            const Member i_end, reference_type update,
+                            const bool final) {
+    for (Member i = i_begin; i < i_end; ++i) {
+      functor(i, update, final);
+    }
+  }
+
+  template <class TagType>
+  inline static
+      typename std::enable_if<!std::is_same<TagType, void>::value>::type
+      execute_functor_range(const FunctorType &functor, const Member i_begin,
+                            const Member i_end, reference_type update,
+                            const bool final) {
+    const TagType t{};
+    for (Member i = i_begin; i < i_end; ++i) {
+      functor(t, i, update, final);
+    }
+  }
+
+public:
+  void execute() const { dispatch_execute_task(this); }
+
+  inline void execute_task() const {
+    const int num_worker_threads = Kokkos::Experimental::HPX::concurrency();
+    const int value_count = Analysis::value_count(m_functor);
+    const std::size_t value_size = Analysis::value_size(m_functor);
+
+    thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer();
+    buffer.resize(num_worker_threads, 2 * value_size);
+
+    using hpx::lcos::local::barrier;
+    using hpx::parallel::for_loop;
+    using hpx::parallel::execution::par;
+    using hpx::parallel::execution::static_chunk_size;
+
+    barrier bar(num_worker_threads);
+
+    for_loop(par.with(static_chunk_size(1)), 0, num_worker_threads,
+             [this, &buffer, &bar, num_worker_threads, value_count,
+              value_size](std::size_t const t) {
+               reference_type update_sum = ValueInit::init(
+                   m_functor, reinterpret_cast<pointer_type>(buffer.get(t)));
+
+               const WorkRange range(m_policy, t, num_worker_threads);
+               execute_functor_range<WorkTag>(m_functor, range.begin(),
+                                              range.end(), update_sum, false);
+
+               bar.wait();
+
+               if (t == 0) {
+                 ValueInit::init(m_functor, reinterpret_cast<pointer_type>(
+                                                buffer.get(0) + value_size));
+
+                 for (int i = 1; i < num_worker_threads; ++i) {
+                   pointer_type ptr_1_prev =
+                       reinterpret_cast<pointer_type>(buffer.get(i - 1));
+                   pointer_type ptr_2_prev = reinterpret_cast<pointer_type>(
+                       buffer.get(i - 1) + value_size);
+                   pointer_type ptr_2 = reinterpret_cast<pointer_type>(
+                       buffer.get(i) + value_size);
+
+                   for (int j = 0; j < value_count; ++j) {
+                     ptr_2[j] = ptr_2_prev[j];
+                   }
+
+                   ValueJoin::join(m_functor, ptr_2, ptr_1_prev);
+                 }
+               }
+
+               bar.wait();
+
+               reference_type update_base = ValueOps::reference(
+                   reinterpret_cast<pointer_type>(buffer.get(t) + value_size));
+
+               execute_functor_range<WorkTag>(m_functor, range.begin(),
+                                              range.end(), update_base, true);
+
+               if (t == std::size_t(num_worker_threads - 1)) {
+                 m_returnvalue = update_base;
+               }
+             });
+  }
+
+  inline ParallelScanWithTotal(const FunctorType &arg_functor,
+                               const Policy &arg_policy,
+                               ReturnType &arg_returnvalue)
+      : m_functor(arg_functor), m_policy(arg_policy),
+        m_returnvalue(arg_returnvalue) {}
+};
+} // namespace Impl
+} // namespace Kokkos
+
+namespace Kokkos {
+namespace Impl {
+template <class FunctorType, class... Properties>
+class ParallelFor<FunctorType, Kokkos::TeamPolicy<Properties...>,
+                  Kokkos::Experimental::HPX> {
+private:
+  using Policy = TeamPolicyInternal<Kokkos::Experimental::HPX, Properties...>;
+  using WorkTag = typename Policy::work_tag;
+  using Member = typename Policy::member_type;
+  using memory_space = Kokkos::HostSpace;
+
+  const FunctorType m_functor;
+  const Policy m_policy;
+  const int m_league;
+  const std::size_t m_shared;
+
+  template <class TagType>
+  inline static
+      typename std::enable_if<std::is_same<TagType, void>::value>::type
+      execute_functor(const FunctorType &functor, const Policy &policy,
+                      const int league_rank, char *local_buffer,
+                      const std::size_t local_buffer_size) {
+    functor(Member(policy, 0, league_rank, local_buffer, local_buffer_size));
+  }
+
+  template <class TagType>
+  inline static
+      typename std::enable_if<!std::is_same<TagType, void>::value>::type
+      execute_functor(const FunctorType &functor, const Policy &policy,
+                      const int league_rank, char *local_buffer,
+                      const std::size_t local_buffer_size) {
+    const TagType t{};
+    functor(t, Member(policy, 0, league_rank, local_buffer, local_buffer_size));
+  }
+
+  template <class TagType>
+  inline static
+      typename std::enable_if<std::is_same<TagType, void>::value>::type
+      execute_functor_range(const FunctorType &functor, const Policy &policy,
+                            const int league_rank_begin,
+                            const int league_rank_end, char *local_buffer,
+                            const std::size_t local_buffer_size) {
+    for (int league_rank = league_rank_begin; league_rank < league_rank_end;
+         ++league_rank) {
+      functor(Member(policy, 0, league_rank, local_buffer, local_buffer_size));
+    }
+  }
+
+  template <class TagType>
+  inline static
+      typename std::enable_if<!std::is_same<TagType, void>::value>::type
+      execute_functor_range(const FunctorType &functor, const Policy &policy,
+                            const int league_rank_begin,
+                            const int league_rank_end, char *local_buffer,
+                            const std::size_t local_buffer_size) {
+    const TagType t{};
+    for (int league_rank = league_rank_begin; league_rank < league_rank_end;
+         ++league_rank) {
+      functor(t,
+              Member(policy, 0, league_rank, local_buffer, local_buffer_size));
+    }
+  }
+
+public:
+  void execute() const { dispatch_execute_task(this); }
+
+  inline void execute_task() const {
+    const int num_worker_threads = Kokkos::Experimental::HPX::concurrency();
+
+    thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer();
+    buffer.resize(num_worker_threads, m_shared);
+
+#if KOKKOS_HPX_IMPLEMENTATION == 0
+    using hpx::parallel::for_loop;
+    using hpx::parallel::execution::par;
+    using hpx::parallel::execution::static_chunk_size;
+
+    for_loop(par.with(static_chunk_size(m_policy.chunk_size())), 0,
+             m_policy.league_size(), [this, &buffer](const int league_rank) {
+               execute_functor<WorkTag>(
+                   m_functor, m_policy, league_rank,
+                   buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id()),
+                   m_shared);
+             });
+
+#elif KOKKOS_HPX_IMPLEMENTATION == 1
+    using hpx::apply;
+    using hpx::lcos::local::counting_semaphore;
+
+    counting_semaphore sem(0);
+    std::size_t num_tasks = 0;
+
+    for (int league_rank_begin = 0; league_rank_begin < m_policy.league_size();
+         league_rank_begin += m_policy.chunk_size()) {
+      apply([this, &buffer, &sem, league_rank_begin]() {
+        const int league_rank_end = (std::min)(
+            league_rank_begin + m_policy.chunk_size(), m_policy.league_size());
+        execute_functor_range<WorkTag>(
+            m_functor, m_policy, league_rank_begin, league_rank_end,
+            buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id()), m_shared);
+
+        sem.signal(1);
+      });
+
+      ++num_tasks;
+    }
+
+    sem.wait(num_tasks);
+#endif
+  }
+
+  ParallelFor(const FunctorType &arg_functor, const Policy &arg_policy)
+      : m_functor(arg_functor), m_policy(arg_policy),
+        m_league(arg_policy.league_size()),
+        m_shared(arg_policy.scratch_size(0) + arg_policy.scratch_size(1) +
+                 FunctorTeamShmemSize<FunctorType>::value(
+                     arg_functor, arg_policy.team_size())) {}
+};
+
+template <class FunctorType, class ReducerType, class... Properties>
+class ParallelReduce<FunctorType, Kokkos::TeamPolicy<Properties...>,
+                     ReducerType, Kokkos::Experimental::HPX> {
+private:
+  using Policy = TeamPolicyInternal<Kokkos::Experimental::HPX, Properties...>;
+  using Analysis =
+      FunctorAnalysis<FunctorPatternInterface::REDUCE, Policy, FunctorType>;
+  using Member = typename Policy::member_type;
+  using WorkTag = typename Policy::work_tag;
+  using ReducerConditional =
+      Kokkos::Impl::if_c<std::is_same<InvalidType, ReducerType>::value,
+                         FunctorType, ReducerType>;
+  using ReducerTypeFwd = typename ReducerConditional::type;
+  using WorkTagFwd =
+      typename Kokkos::Impl::if_c<std::is_same<InvalidType, ReducerType>::value,
+                                  WorkTag, void>::type;
+  using ValueInit = Kokkos::Impl::FunctorValueInit<ReducerTypeFwd, WorkTagFwd>;
+  using ValueJoin = Kokkos::Impl::FunctorValueJoin<ReducerTypeFwd, WorkTagFwd>;
+  using ValueOps = Kokkos::Impl::FunctorValueOps<ReducerTypeFwd, WorkTagFwd>;
+  using pointer_type = typename Analysis::pointer_type;
+  using reference_type = typename Analysis::reference_type;
+  using value_type = typename Analysis::value_type;
+
+  const FunctorType m_functor;
+  const int m_league;
+  const Policy m_policy;
+  const ReducerType m_reducer;
+  pointer_type m_result_ptr;
+  const std::size_t m_shared;
+
+  bool m_force_synchronous;
+
+  template <class TagType>
+  inline static
+      typename std::enable_if<std::is_same<TagType, void>::value>::type
+      execute_functor(const FunctorType &functor, const Policy &policy,
+                      const int league_rank, char *local_buffer,
+                      const std::size_t local_buffer_size,
+                      reference_type update) {
+    functor(Member(policy, 0, league_rank, local_buffer, local_buffer_size),
+            update);
+  }
+
+  template <class TagType>
+  inline static
+      typename std::enable_if<!std::is_same<TagType, void>::value>::type
+      execute_functor(const FunctorType &functor, const Policy &policy,
+                      const int league_rank, char *local_buffer,
+                      const std::size_t local_buffer_size,
+                      reference_type update) {
+    const TagType t{};
+    functor(t, Member(policy, 0, league_rank, local_buffer, local_buffer_size),
+            update);
+  }
+
+  template <class TagType>
+  inline static
+      typename std::enable_if<std::is_same<TagType, void>::value>::type
+      execute_functor_range(const FunctorType &functor, const Policy &policy,
+                            const int league_rank_begin,
+                            const int league_rank_end, char *local_buffer,
+                            const std::size_t local_buffer_size,
+                            reference_type update) {
+    for (int league_rank = league_rank_begin; league_rank < league_rank_end;
+         ++league_rank) {
+      functor(Member(policy, 0, league_rank, local_buffer, local_buffer_size),
+              update);
+    }
+  }
+
+  template <class TagType>
+  inline static
+      typename std::enable_if<!std::is_same<TagType, void>::value>::type
+      execute_functor_range(const FunctorType &functor, const Policy &policy,
+                            const int league_rank_begin,
+                            const int league_rank_end, char *local_buffer,
+                            const std::size_t local_buffer_size,
+                            reference_type update) {
+    const TagType t{};
+    for (int league_rank = league_rank_begin; league_rank < league_rank_end;
+         ++league_rank) {
+      functor(t,
+              Member(policy, 0, league_rank, local_buffer, local_buffer_size),
+              update);
+    }
+  }
+
+public:
+  void execute() const {
+    dispatch_execute_task(this);
+  }
+
+  inline void execute_task() const {
+    const int num_worker_threads = Kokkos::Experimental::HPX::concurrency();
+    const std::size_t value_size =
+        Analysis::value_size(ReducerConditional::select(m_functor, m_reducer));
+
+    thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer();
+    buffer.resize(num_worker_threads, value_size + m_shared);
+
+    using hpx::parallel::for_loop;
+    using hpx::parallel::execution::par;
+
+    for_loop(par, 0, num_worker_threads, [this, &buffer](std::size_t t) {
+      ValueInit::init(ReducerConditional::select(m_functor, m_reducer),
+                      reinterpret_cast<pointer_type>(buffer.get(t)));
+    });
+
+#if KOKKOS_HPX_IMPLEMENTATION == 0
+    using hpx::parallel::execution::static_chunk_size;
+
+    hpx::parallel::for_loop(
+        par.with(static_chunk_size(m_policy.chunk_size())), 0,
+        m_policy.league_size(),
+        [this, &buffer, value_size](const int league_rank) {
+          std::size_t t = Kokkos::Experimental::HPX::impl_hardware_thread_id();
+          reference_type update = ValueOps::reference(
+              reinterpret_cast<pointer_type>(buffer.get(t)));
+
+          execute_functor<WorkTag>(m_functor, m_policy, league_rank,
+                                   buffer.get(t) + value_size, m_shared,
+                                   update);
+        });
+
+#elif KOKKOS_HPX_IMPLEMENTATION == 1
+    using hpx::apply;
+    using hpx::lcos::local::counting_semaphore;
+
+    counting_semaphore sem(0);
+    std::size_t num_tasks = 0;
+
+    for (int league_rank_begin = 0; league_rank_begin < m_policy.league_size();
+         league_rank_begin += m_policy.chunk_size()) {
+      apply([this, &buffer, &sem, league_rank_begin, value_size]() {
+        std::size_t t = Kokkos::Experimental::HPX::impl_hardware_thread_id();
+        reference_type update =
+            ValueOps::reference(reinterpret_cast<pointer_type>(buffer.get(t)));
+        const int league_rank_end = (std::min)(
+            league_rank_begin + m_policy.chunk_size(), m_policy.league_size());
+        execute_functor_range<WorkTag>(
+            m_functor, m_policy, league_rank_begin, league_rank_end,
+            buffer.get(t) + value_size, m_shared, update);
+
+        sem.signal(1);
+      });
+
+      ++num_tasks;
+    }
+
+    sem.wait(num_tasks);
+#endif
+
+    const pointer_type ptr = reinterpret_cast<pointer_type>(buffer.get(0));
+    for (int t = 1; t < num_worker_threads; ++t) {
+      ValueJoin::join(ReducerConditional::select(m_functor, m_reducer), ptr,
+                      reinterpret_cast<pointer_type>(buffer.get(t)));
+    }
+
+    Kokkos::Impl::FunctorFinal<ReducerTypeFwd, WorkTagFwd>::final(
+        ReducerConditional::select(m_functor, m_reducer), ptr);
+
+    if (m_result_ptr) {
+      const int n = Analysis::value_count(
+          ReducerConditional::select(m_functor, m_reducer));
+
+      for (int j = 0; j < n; ++j) {
+        m_result_ptr[j] = ptr[j];
+      }
+    }
+  }
+
+  template <class ViewType>
+  ParallelReduce(
+      const FunctorType &arg_functor, const Policy &arg_policy,
+      const ViewType &arg_result,
+      typename std::enable_if<Kokkos::is_view<ViewType>::value &&
+                                  !Kokkos::is_reducer_type<ReducerType>::value,
+                              void *>::type = NULL)
+      : m_functor(arg_functor), m_league(arg_policy.league_size()),
+        m_policy(arg_policy), m_reducer(InvalidType()),
+        m_result_ptr(arg_result.data()),
+        m_shared(arg_policy.scratch_size(0) + arg_policy.scratch_size(1) +
+                 FunctorTeamShmemSize<FunctorType>::value(
+                     m_functor, arg_policy.team_size())),
+        m_force_synchronous(!arg_result.impl_track().has_record()) {}
+
+  inline ParallelReduce(const FunctorType &arg_functor, Policy arg_policy,
+                        const ReducerType &reducer)
+      : m_functor(arg_functor), m_league(arg_policy.league_size()),
+        m_policy(arg_policy), m_reducer(reducer),
+        m_result_ptr(reducer.view().data()),
+        m_shared(arg_policy.scratch_size(0) + arg_policy.scratch_size(1) +
+                 FunctorTeamShmemSize<FunctorType>::value(
+                     arg_functor, arg_policy.team_size())),
+        m_force_synchronous(!reducer.view().impl_track().has_record()) {}
+};
+} // namespace Impl
+} // namespace Kokkos
+
+namespace Kokkos {
+
+template <typename iType>
+KOKKOS_INLINE_FUNCTION
+    Impl::TeamThreadRangeBoundariesStruct<iType, Impl::HPXTeamMember>
+    TeamThreadRange(const Impl::HPXTeamMember &thread, const iType &count) {
+  return Impl::TeamThreadRangeBoundariesStruct<iType, Impl::HPXTeamMember>(
+      thread, count);
+}
+
+template <typename iType1, typename iType2>
+KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct<
+    typename std::common_type<iType1, iType2>::type, Impl::HPXTeamMember>
+TeamThreadRange(const Impl::HPXTeamMember &thread, const iType1 &i_begin,
+                const iType2 &i_end) {
+  using iType = typename std::common_type<iType1, iType2>::type;
+  return Impl::TeamThreadRangeBoundariesStruct<iType, Impl::HPXTeamMember>(
+      thread, iType(i_begin), iType(i_end));
+}
+
+template <typename iType>
+KOKKOS_INLINE_FUNCTION
+    Impl::TeamThreadRangeBoundariesStruct<iType, Impl::HPXTeamMember>
+    TeamVectorRange(const Impl::HPXTeamMember &thread, const iType &count) {
+  return Impl::TeamThreadRangeBoundariesStruct<iType, Impl::HPXTeamMember>(
+      thread, count);
+}
+
+template <typename iType1, typename iType2>
+KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct<
+    typename std::common_type<iType1, iType2>::type, Impl::HPXTeamMember>
+TeamVectorRange(const Impl::HPXTeamMember &thread, const iType1 &i_begin,
+                const iType2 &i_end) {
+  using iType = typename std::common_type<iType1, iType2>::type;
+  return Impl::TeamThreadRangeBoundariesStruct<iType, Impl::HPXTeamMember>(
+      thread, iType(i_begin), iType(i_end));
+}
+
+template <typename iType>
+KOKKOS_INLINE_FUNCTION
+    Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::HPXTeamMember>
+    ThreadVectorRange(const Impl::HPXTeamMember &thread, const iType &count) {
+  return Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::HPXTeamMember>(
+      thread, count);
+}
+
+template <typename iType>
+KOKKOS_INLINE_FUNCTION
+    Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::HPXTeamMember>
+    ThreadVectorRange(const Impl::HPXTeamMember &thread, const iType &i_begin,
+                      const iType &i_end) {
+  return Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::HPXTeamMember>(
+      thread, i_begin, i_end);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadSingleStruct<Impl::HPXTeamMember>
+PerTeam(const Impl::HPXTeamMember &thread) {
+  return Impl::ThreadSingleStruct<Impl::HPXTeamMember>(thread);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::VectorSingleStruct<Impl::HPXTeamMember>
+PerThread(const Impl::HPXTeamMember &thread) {
+  return Impl::VectorSingleStruct<Impl::HPXTeamMember>(thread);
+}
+
+/** \brief  Inter-thread parallel_for. Executes lambda(iType i) for each
+ * i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+ * This functionality requires C++11 support.*/
+template <typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION void parallel_for(
+    const Impl::TeamThreadRangeBoundariesStruct<iType, Impl::HPXTeamMember>
+        &loop_boundaries,
+    const Lambda &lambda) {
+  for (iType i = loop_boundaries.start; i < loop_boundaries.end;
+       i += loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Inter-thread vector parallel_reduce. Executes lambda(iType i,
+ * ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team
+ * and a summation of val is performed and put into result. This functionality
+ * requires C++11 support.*/
+template <typename iType, class Lambda, typename ValueType>
+KOKKOS_INLINE_FUNCTION void parallel_reduce(
+    const Impl::TeamThreadRangeBoundariesStruct<iType, Impl::HPXTeamMember>
+        &loop_boundaries,
+    const Lambda &lambda, ValueType &result) {
+  result = ValueType();
+  for (iType i = loop_boundaries.start; i < loop_boundaries.end;
+       i += loop_boundaries.increment) {
+    lambda(i, result);
+  }
+}
+
+/** \brief  Intra-thread vector parallel_for. Executes lambda(iType i) for each
+ * i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread.
+ * This functionality requires C++11 support.*/
+template <typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION void parallel_for(
+    const Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::HPXTeamMember>
+        &loop_boundaries,
+    const Lambda &lambda) {
+#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for (iType i = loop_boundaries.start; i < loop_boundaries.end;
+       i += loop_boundaries.increment) {
+    lambda(i);
+  }
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i,
+ * ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread
+ * and a summation of val is performed and put into result. This functionality
+ * requires C++11 support.*/
+template <typename iType, class Lambda, typename ValueType>
+KOKKOS_INLINE_FUNCTION void parallel_reduce(
+    const Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::HPXTeamMember>
+        &loop_boundaries,
+    const Lambda &lambda, ValueType &result) {
+  result = ValueType();
+#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for (iType i = loop_boundaries.start; i < loop_boundaries.end;
+       i += loop_boundaries.increment) {
+    lambda(i, result);
+  }
+}
+
+template <typename iType, class Lambda, typename ReducerType>
+KOKKOS_INLINE_FUNCTION void parallel_reduce(
+    const Impl::TeamThreadRangeBoundariesStruct<iType, Impl::HPXTeamMember>
+        &loop_boundaries,
+    const Lambda &lambda, const ReducerType &reducer) {
+  reducer.init(reducer.reference());
+  for (iType i = loop_boundaries.start; i < loop_boundaries.end;
+       i += loop_boundaries.increment) {
+    lambda(i, reducer.reference());
+  }
+}
+
+template <typename iType, class Lambda, typename ReducerType>
+KOKKOS_INLINE_FUNCTION void parallel_reduce(
+    const Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::HPXTeamMember>
+        &loop_boundaries,
+    const Lambda &lambda, const ReducerType &reducer) {
+  reducer.init(reducer.reference());
+#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for (iType i = loop_boundaries.start; i < loop_boundaries.end;
+       i += loop_boundaries.increment) {
+    lambda(i, reducer.reference());
+  }
+}
+
+template <typename iType, class FunctorType>
+KOKKOS_INLINE_FUNCTION void parallel_scan(
+    Impl::TeamThreadRangeBoundariesStruct<iType, Impl::HPXTeamMember> const
+        &loop_boundaries,
+    const FunctorType &lambda) {
+  using value_type = typename Kokkos::Impl::FunctorAnalysis<
+      Kokkos::Impl::FunctorPatternInterface::SCAN, void,
+      FunctorType>::value_type;
+
+  value_type scan_val = value_type();
+
+  // Intra-member scan
+  for (iType i = loop_boundaries.start; i < loop_boundaries.end;
+       i += loop_boundaries.increment) {
+    lambda(i, scan_val, false);
+  }
+
+  // 'scan_val' output is the exclusive prefix sum
+  scan_val = loop_boundaries.thread.team_scan(scan_val);
+
+  for (iType i = loop_boundaries.start; i < loop_boundaries.end;
+       i += loop_boundaries.increment) {
+    lambda(i, scan_val, true);
+  }
+}
+
+/** \brief  Intra-thread vector parallel exclusive prefix sum. Executes
+ * lambda(iType i, ValueType & val, bool final) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan
+ * operation is performed. Depending on the target execution space the operator
+ * might be called twice: once with final=false and once with final=true. When
+ * final==true val contains the prefix sum value. The contribution of this "i"
+ * needs to be added to val no matter whether final==true or not. In a serial
+ * execution (i.e. team_size==1) the operator is only called once with
+ * final==true. Scan_val will be set to the final sum value over all vector
+ * lanes. This functionality requires C++11 support.*/
+template <typename iType, class FunctorType>
+KOKKOS_INLINE_FUNCTION void parallel_scan(
+    const Impl::ThreadVectorRangeBoundariesStruct<iType, Impl::HPXTeamMember>
+        &loop_boundaries,
+    const FunctorType &lambda) {
+  using ValueTraits = Kokkos::Impl::FunctorValueTraits<FunctorType, void>;
+  using value_type = typename ValueTraits::value_type;
+
+  value_type scan_val = value_type();
+
+#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for (iType i = loop_boundaries.start; i < loop_boundaries.end;
+       i += loop_boundaries.increment) {
+    lambda(i, scan_val, true);
+  }
+}
+
+template <class FunctorType>
+KOKKOS_INLINE_FUNCTION void
+single(const Impl::VectorSingleStruct<Impl::HPXTeamMember> &single_struct,
+       const FunctorType &lambda) {
+  lambda();
+}
+
+template <class FunctorType>
+KOKKOS_INLINE_FUNCTION void
+single(const Impl::ThreadSingleStruct<Impl::HPXTeamMember> &single_struct,
+       const FunctorType &lambda) {
+  lambda();
+}
+
+template <class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION void
+single(const Impl::VectorSingleStruct<Impl::HPXTeamMember> &single_struct,
+       const FunctorType &lambda, ValueType &val) {
+  lambda(val);
+}
+
+template <class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION void
+single(const Impl::ThreadSingleStruct<Impl::HPXTeamMember> &single_struct,
+       const FunctorType &lambda, ValueType &val) {
+  lambda(val);
+}
+
+} // namespace Kokkos
+
+#include <HPX/Kokkos_HPX_Task.hpp>
+
+#endif /* #if defined( KOKKOS_ENABLE_HPX ) */
+#endif /* #ifndef KOKKOS_HPX_HPP */
diff --git a/lib/kokkos/core/src/Kokkos_HostSpace.hpp b/lib/kokkos/core/src/Kokkos_HostSpace.hpp
index 3fd55d9148..921ba0df34 100644
--- a/lib/kokkos/core/src/Kokkos_HostSpace.hpp
+++ b/lib/kokkos/core/src/Kokkos_HostSpace.hpp
@@ -57,6 +57,8 @@
 #include <impl/Kokkos_Error.hpp>
 #include <impl/Kokkos_SharedAlloc.hpp>
 
+#include "impl/Kokkos_HostSpace_deepcopy.hpp"
+
 /*--------------------------------------------------------------------------*/
 
 namespace Kokkos {
@@ -113,6 +115,8 @@ public:
   typedef Kokkos::OpenMP    execution_space;
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS )
   typedef Kokkos::Threads   execution_space;
+#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX )
+  typedef Kokkos::Experimental::HPX execution_space;
 //#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS )
 //  typedef Kokkos::Qthreads  execution_space;
 #elif defined( KOKKOS_ENABLE_OPENMP )
@@ -121,6 +125,8 @@ public:
   typedef Kokkos::Threads   execution_space;
 //#elif defined( KOKKOS_ENABLE_QTHREADS )
 //  typedef Kokkos::Qthreads  execution_space;
+#elif defined( KOKKOS_ENABLE_HPX )
+  typedef Kokkos::Experimental::HPX execution_space;
 #elif defined( KOKKOS_ENABLE_SERIAL )
   typedef Kokkos::Serial    execution_space;
 #else
@@ -291,15 +297,18 @@ namespace Kokkos {
 
 namespace Impl {
 
+#define PAR_DEEP_COPY_USE_MEMCPY
+
 template< class ExecutionSpace >
 struct DeepCopy< HostSpace, HostSpace, ExecutionSpace > {
   DeepCopy( void * dst, const void * src, size_t n ) {
-    memcpy( dst, src, n );
+    hostspace_parallel_deepcopy(dst,src,n);
   }
 
   DeepCopy( const ExecutionSpace& exec, void * dst, const void * src, size_t n ) {
     exec.fence();
-    memcpy( dst, src, n );
+    hostspace_parallel_deepcopy(dst,src,n);
+    exec.fence();
   }
 };
 
diff --git a/lib/kokkos/core/src/Kokkos_Layout.hpp b/lib/kokkos/core/src/Kokkos_Layout.hpp
index 43e117783b..6f423d545f 100644
--- a/lib/kokkos/core/src/Kokkos_Layout.hpp
+++ b/lib/kokkos/core/src/Kokkos_Layout.hpp
@@ -193,6 +193,9 @@ struct LayoutStride {
     {}
 };
 
+// ==========================================================================
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
+
 //----------------------------------------------------------------------------
 /// \struct LayoutTileLeft
 /// \brief Memory layout tag indicating left-to-right (Fortran scheme)
@@ -243,6 +246,8 @@ struct LayoutTileLeft {
     : dimension { argN0 , argN1 , argN2 , argN3 , argN4 , argN5 , argN6 , argN7 } {}
 };
 
+#endif   // KOKKOS_ENABLE_DEPRECATED_CODE
+// ===================================================================================
 
 //////////////////////////////////////////////////////////////////////////////////////
 
@@ -269,14 +274,14 @@ namespace Experimental {
 template < Kokkos::Iterate OuterP, Kokkos::Iterate InnerP,
            unsigned ArgN0 , unsigned ArgN1 , unsigned ArgN2 = 0,  unsigned ArgN3 = 0,  unsigned ArgN4 = 0,  unsigned ArgN5 = 0,  unsigned ArgN6 = 0,  unsigned ArgN7 = 0, 
            bool IsPowerOfTwo = 
-           ( Impl::is_integral_power_of_two(ArgN0) &&
-             Impl::is_integral_power_of_two(ArgN1) &&
-             (Impl::is_integral_power_of_two(ArgN2) || (ArgN2 == 0) ) &&
-             (Impl::is_integral_power_of_two(ArgN3) || (ArgN3 == 0) ) &&
-             (Impl::is_integral_power_of_two(ArgN4) || (ArgN4 == 0) ) &&
-             (Impl::is_integral_power_of_two(ArgN5) || (ArgN5 == 0) ) &&
-             (Impl::is_integral_power_of_two(ArgN6) || (ArgN6 == 0) ) &&
-             (Impl::is_integral_power_of_two(ArgN7) || (ArgN7 == 0) )
+           ( Kokkos::Impl::is_integral_power_of_two(ArgN0) &&
+               Kokkos::Impl::is_integral_power_of_two(ArgN1) &&
+             (Kokkos::Impl::is_integral_power_of_two(ArgN2) || (ArgN2 == 0) ) &&
+             (Kokkos::Impl::is_integral_power_of_two(ArgN3) || (ArgN3 == 0) ) &&
+             (Kokkos::Impl::is_integral_power_of_two(ArgN4) || (ArgN4 == 0) ) &&
+             (Kokkos::Impl::is_integral_power_of_two(ArgN5) || (ArgN5 == 0) ) &&
+             (Kokkos::Impl::is_integral_power_of_two(ArgN6) || (ArgN6 == 0) ) &&
+             (Kokkos::Impl::is_integral_power_of_two(ArgN7) || (ArgN7 == 0) )
            )
          >
 struct LayoutTiled {
diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp
index 10fc09423e..6b8ae02f82 100644
--- a/lib/kokkos/core/src/Kokkos_Macros.hpp
+++ b/lib/kokkos/core/src/Kokkos_Macros.hpp
@@ -50,6 +50,7 @@
  *  KOKKOS_ENABLE_CUDA                Kokkos::Cuda execution and memory spaces
  *  KOKKOS_ENABLE_THREADS             Kokkos::Threads execution space
  *  KOKKOS_ENABLE_QTHREADS            Kokkos::Qthreads execution space
+ *  KOKKOS_ENABLE_HPX                 Kokkos::Experimental::HPX execution space
  *  KOKKOS_ENABLE_OPENMP              Kokkos::OpenMP execution space
  *  KOKKOS_ENABLE_OPENMPTARGET        Kokkos::Experimental::OpenMPTarget execution space
  *  KOKKOS_ENABLE_HWLOC               HWLOC library is available.
@@ -98,12 +99,14 @@
 
 #if defined(KOKKOS_ENABLE_SERIAL) || defined(KOKKOS_ENABLE_THREADS) || \
     defined(KOKKOS_ENABLE_OPENMP) || defined(KOKKOS_ENABLE_QTHREADS) || \
+    defined(KOKKOS_ENABLE_HPX) || \
     defined(KOKKOS_ENABLE_ROCM) || defined(KOKKOS_ENABLE_OPENMPTARGET)
   #define KOKKOS_INTERNAL_ENABLE_NON_CUDA_BACKEND
 #endif
 
 #if !defined(KOKKOS_ENABLE_THREADS) && !defined(KOKKOS_ENABLE_CUDA) && \
     !defined(KOKKOS_ENABLE_OPENMP) && !defined(KOKKOS_ENABLE_QTHREADS) && \
+    !defined(KOKKOS_ENABLE_HPX) && \
     !defined(KOKKOS_ENABLE_ROCM) && !defined(KOKKOS_ENABLE_OPENMPTARGET)
   #define KOKKOS_INTERNAL_NOT_PARALLEL
 #endif
@@ -174,33 +177,22 @@
   #if ( 10000 > CUDA_VERSION )
     #define KOKKOS_ENABLE_PRE_CUDA_10_DEPRECATION_API
   #endif
+
+  #if defined(__CUDA_ARCH__) && (__CUDA_ARCH__ >= 700)
+    // PTX atomics with memory order semantics are only available on volta and later
+    #if !defined(KOKKOS_DISABLE_CUDA_ASM)
+      #if !defined(KOKKOS_ENABLE_CUDA_ASM)
+        #define KOKKOS_ENABLE_CUDA_ASM
+        #if !defined(KOKKOS_DISABLE_CUDA_ASM_ATOMICS)
+          #define KOKKOS_ENABLE_CUDA_ASM_ATOMICS
+        #endif
+      #endif
+    #endif
+  #endif
+
+
 #endif // #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ )
 
-//----------------------------------------------------------------------------
-// Language info: C++, CUDA, OPENMP
-
-#if defined( KOKKOS_ENABLE_CUDA )
-  // Compiling Cuda code to 'ptx'
-
-  #define KOKKOS_FORCEINLINE_FUNCTION  __device__  __host__  __forceinline__
-  #define KOKKOS_INLINE_FUNCTION       __device__  __host__  inline
-  #define KOKKOS_FUNCTION              __device__  __host__
-#endif // #if defined( __CUDA_ARCH__ )
-
-#if defined( KOKKOS_ENABLE_ROCM ) && defined( __HCC__ )
-
-  #define KOKKOS_FORCEINLINE_FUNCTION  __attribute__((amp,cpu)) inline
-  #define KOKKOS_INLINE_FUNCTION       __attribute__((amp,cpu)) inline
-  #define KOKKOS_FUNCTION              __attribute__((amp,cpu))
-  #define KOKKOS_LAMBDA                [=] __attribute__((amp,cpu))
-#endif
-
-#if defined( _OPENMP )
-  //  Compiling with OpenMP.
-  //  The value of _OPENMP is an integer value YYYYMM
-  //  where YYYY and MM are the year and month designation
-  //  of the supported OpenMP API version.
-#endif // #if defined( _OPENMP )
 
 //----------------------------------------------------------------------------
 // Mapping compiler built-ins to KOKKOS_COMPILER_*** macros
@@ -263,7 +255,7 @@
   #endif
 #endif
 
-#if defined( __PGIC__ ) 
+#if defined( __PGIC__ )
   #define KOKKOS_COMPILER_PGI __PGIC__*100+__PGIC_MINOR__*10+__PGIC_PATCHLEVEL__
 
   #if ( 1540 > KOKKOS_COMPILER_PGI )
@@ -272,6 +264,36 @@
 #endif
 
 //#endif // #if !defined( __CUDA_ARCH__ )
+//----------------------------------------------------------------------------
+// Language info: C++, CUDA, OPENMP
+
+#if defined( KOKKOS_ENABLE_CUDA )
+  // Compiling Cuda code to 'ptx'
+
+  #define KOKKOS_FORCEINLINE_FUNCTION  __device__  __host__  __forceinline__
+  #define KOKKOS_INLINE_FUNCTION       __device__  __host__  inline
+  #define KOKKOS_FUNCTION              __device__  __host__
+  #if defined( KOKKOS_COMPILER_NVCC )
+    #define KOKKOS_INLINE_FUNCTION_DELETED inline
+  #else
+    #define KOKKOS_INLINE_FUNCTION_DELETED __device__  __host__  inline
+  #endif
+#endif // #if defined( __CUDA_ARCH__ )
+
+#if defined( KOKKOS_ENABLE_ROCM ) && defined( __HCC__ )
+
+  #define KOKKOS_FORCEINLINE_FUNCTION  __attribute__((amp,cpu)) inline
+  #define KOKKOS_INLINE_FUNCTION       __attribute__((amp,cpu)) inline
+  #define KOKKOS_FUNCTION              __attribute__((amp,cpu))
+  #define KOKKOS_LAMBDA                [=] __attribute__((amp,cpu))
+#endif
+
+#if defined( _OPENMP )
+  //  Compiling with OpenMP.
+  //  The value of _OPENMP is an integer value YYYYMM
+  //  where YYYY and MM are the year and month designation
+  //  of the supported OpenMP API version.
+#endif // #if defined( _OPENMP )
 
 //----------------------------------------------------------------------------
 // Intel compiler macros
@@ -320,7 +342,10 @@
 
   #if defined( KOKKOS_ARCH_AVX512MIC )
       #define KOKKOS_ENABLE_RFO_PREFETCH 1
-  #endif 
+      #if (KOKKOS_COMPILER_INTEL < 1800) && !defined(KOKKOS_KNL_USE_ASM_WORKAROUND)
+        #define KOKKOS_KNL_USE_ASM_WORKAROUND 1
+      #endif
+  #endif
 
   #if defined( __MIC__ )
     // Compiling for Xeon Phi
@@ -386,6 +411,8 @@
     #define KOKKOS_FORCEINLINE_FUNCTION inline __attribute__((always_inline))
   #endif
 
+  #define KOKKOS_RESTRICT __restrict__
+
   #if !defined( KOKKOS_ENABLE_ASM ) && !defined( __PGIC__ ) && \
       ( defined( __amd64 ) || defined( __amd64__ ) || \
         defined( __x86_64 ) || defined( __x86_64__ ) || \
@@ -416,7 +443,7 @@
 // Define function marking macros if compiler specific macros are undefined:
 
 #if !defined( KOKKOS_FORCEINLINE_FUNCTION )
-  #define KOKKOS_FORCEINLINE_FUNCTION  inline
+  define KOKKOS_FORCEINLINE_FUNCTION  inline
 #endif
 
 #if !defined( KOKKOS_INLINE_FUNCTION )
@@ -427,6 +454,9 @@
   #define KOKKOS_FUNCTION /**/
 #endif
 
+#if !defined( KOKKOS_INLINE_FUNCTION_DELETED )
+  #define KOKKOS_INLINE_FUNCTION_DELETED inline
+#endif
 //----------------------------------------------------------------------------
 // Define empty macro for restrict if necessary:
 
@@ -459,18 +489,20 @@
           ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP ) ? 1 : 0 ) + \
           ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS ) ? 1 : 0 ) + \
           ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) ? 1 : 0 ) + \
+          ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX ) ? 1 : 0 ) + \
           ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL ) ? 1 : 0 ) )
   #error "More than one KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_* specified."
 #endif
 
 // If default is not specified then chose from enabled execution spaces.
-// Priority: CUDA, OPENMP, THREADS, QTHREADS, SERIAL
+// Priority: CUDA, OPENMP, THREADS, QTHREADS, HPX, SERIAL
 #if   defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA )
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM )
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET )
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP )
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS )
 //#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS )
+#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX )
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL )
 #elif defined( KOKKOS_ENABLE_CUDA )
   #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA
@@ -484,6 +516,8 @@
   #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS
 //#elif defined( KOKKOS_ENABLE_QTHREADS )
 //  #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS
+#elif defined( KOKKOS_ENABLE_HPX )
+  #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX
 #else
   #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL
 #endif
@@ -539,7 +573,27 @@
   #define KOKKOS_IMPL_CTOR_DEFAULT_ARG KOKKOS_INVALID_INDEX
 #endif
 
+#if (defined(KOKKOS_ENABLE_CXX14) || defined(KOKKOS_ENABLE_CXX17) || defined(KOKKOS_ENABLE_CXX20))
+  #define KOKKOS_CONSTEXPR_14 constexpr
+  #define KOKKOS_DEPRECATED [[deprecated]]
+  #define KOKKOS_DEPRECATED_TRAILING_ATTRIBUTE
+#else
+  #define KOKKOS_CONSTEXPR_14
+  #if defined(KOKKOS_COMPILER_GNU) || defined(KOKKOS_COMPILER_CLANG)
+    #define KOKKOS_DEPRECATED
+    #define KOKKOS_DEPRECATED_TRAILING_ATTRIBUTE __attribute__ ((deprecated))
+  #else
+    #define KOKKOS_DEPRECATED
+    #define KOKKOS_DEPRECATED_TRAILING_ATTRIBUTE
+  #endif
+#endif
 
 
+// DJS 05/28/2019: Bugfix: Issue 2155
+// Use KOKKOS_ENABLE_CUDA_LDG_INTRINSIC to avoid memory leak in RandomAccess View
+#if defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC)
+ #define KOKKOS_ENABLE_CUDA_LDG_INTRINSIC
+#endif
+
 #endif // #ifndef KOKKOS_MACROS_HPP
 
diff --git a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
index 157345c552..365db2baec 100644
--- a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
+++ b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
@@ -132,12 +132,18 @@ private:
 
 public:
 
+  using memory_space = typename DeviceType::memory_space;
+
   /**\brief  The maximum size of a superblock and block */
   enum : uint32_t { max_superblock_size      = 1LU << 31 /* 2 gigabytes */ };
   enum : uint32_t { max_block_per_superblock = max_bit_count };
 
   //--------------------------------------------------------------------------
 
+  KOKKOS_INLINE_FUNCTION
+  bool operator==(MemoryPool const& other) const
+    { return m_sb_state_array == other.m_sb_state_array; }
+
   KOKKOS_INLINE_FUNCTION
   size_t capacity() const noexcept
     { return size_t(m_sb_count) << m_sb_size_lg2 ; }
diff --git a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
index eebc83cf3d..509ac6499e 100644
--- a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
+++ b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
@@ -71,13 +71,18 @@ template < unsigned T >
 struct MemoryTraits {
   //! Tag this class as a kokkos memory traits:
   typedef MemoryTraits memory_traits ;
-
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
   enum : bool { Unmanaged    = (unsigned(0) != (T & unsigned(Kokkos::Unmanaged))) };
   enum : bool { RandomAccess = (unsigned(0) != (T & unsigned(Kokkos::RandomAccess))) };
   enum : bool { Atomic       = (unsigned(0) != (T & unsigned(Kokkos::Atomic))) };
   enum : bool { Restrict     = (unsigned(0) != (T & unsigned(Kokkos::Restrict))) };
   enum : bool { Aligned      = (unsigned(0) != (T & unsigned(Kokkos::Aligned))) };
-
+#endif
+  enum : bool { is_unmanaged    = (unsigned(0) != (T & unsigned(Kokkos::Unmanaged))) };
+  enum : bool { is_random_access = (unsigned(0) != (T & unsigned(Kokkos::RandomAccess))) };
+  enum : bool { is_atomic       = (unsigned(0) != (T & unsigned(Kokkos::Atomic))) };
+  enum : bool { is_restrict     = (unsigned(0) != (T & unsigned(Kokkos::Restrict))) };
+  enum : bool { is_aligned      = (unsigned(0) != (T & unsigned(Kokkos::Aligned))) };
 };
 
 } // namespace Kokkos
diff --git a/lib/kokkos/core/src/Kokkos_OpenMP.hpp b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
index ed4071a6da..6ee8f08dc8 100644
--- a/lib/kokkos/core/src/Kokkos_OpenMP.hpp
+++ b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
@@ -107,8 +107,14 @@ public:
   /// \brief Wait until all dispatched functors complete on the given instance
   ///
   ///  This is a no-op on OpenMP
-  inline
+  static void impl_static_fence( OpenMP const& = OpenMP() ) noexcept;
+
+  #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
   static void fence( OpenMP const& = OpenMP() ) noexcept;
+  #else
+  void fence() const;
+  #endif
+
 
   /// \brief Does the given instance return immediately after launching
   /// a parallel algorithm
diff --git a/lib/kokkos/core/src/Kokkos_Pair.hpp b/lib/kokkos/core/src/Kokkos_Pair.hpp
index 1be763be85..ab0ab8152a 100644
--- a/lib/kokkos/core/src/Kokkos_Pair.hpp
+++ b/lib/kokkos/core/src/Kokkos_Pair.hpp
@@ -528,6 +528,15 @@ KOKKOS_FORCEINLINE_FUNCTION constexpr
 bool operator>= (const pair<T1,void>& lhs, const pair<T1,void>& rhs)
 { return !(lhs<rhs); }
 
+
+namespace Impl {
+
+template <class T> struct is_pair_like : std::false_type { };
+template <class T, class U> struct is_pair_like<Kokkos::pair<T, U>> : std::true_type { };
+template <class T, class U> struct is_pair_like<std::pair<T, U>> : std::true_type { };
+
+} // end namespace Impl
+
 } // namespace Kokkos
 
 
diff --git a/lib/kokkos/core/src/Kokkos_Parallel.hpp b/lib/kokkos/core/src/Kokkos_Parallel.hpp
index b095f5728e..09dcf60b11 100644
--- a/lib/kokkos/core/src/Kokkos_Parallel.hpp
+++ b/lib/kokkos/core/src/Kokkos_Parallel.hpp
@@ -525,7 +525,7 @@ void parallel_scan( const ExecutionPolicy & policy
     Kokkos::Profiling::endParallelScan(kpID);
   }
 #endif
-
+  Kokkos::fence();
 }
 
 template< class FunctorType, class ReturnType >
@@ -560,7 +560,7 @@ void parallel_scan( const size_t        work_count
     Kokkos::Profiling::endParallelScan(kpID);
   }
 #endif
-
+  Kokkos::fence();
 }
 
 template< class ExecutionPolicy, class FunctorType, class ReturnType >
diff --git a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
index 06aaa6546e..36bc6e4153 100644
--- a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
+++ b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
@@ -69,18 +69,19 @@ public:
   typedef Sum reducer;
   typedef typename std::remove_cv<Scalar>::type value_type;
 
-  typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
+  typedef Kokkos::View<value_type, Space> result_view_type;
 
 private:
-  value_type* value;
+  result_view_type value;
+  bool references_scalar_v;
 
 public:
 
   KOKKOS_INLINE_FUNCTION
-  Sum(value_type& value_): value(&value_) {}
+  Sum(value_type& value_): value(&value_),references_scalar_v(true) {}
 
   KOKKOS_INLINE_FUNCTION
-  Sum(const result_view_type& value_): value(value_.data()) {}
+  Sum(const result_view_type& value_): value(value_),references_scalar_v(false) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -100,12 +101,17 @@ public:
 
   KOKKOS_INLINE_FUNCTION
   value_type& reference() const {
-    return *value;
+    return *value.data();
   }
 
   KOKKOS_INLINE_FUNCTION
   result_view_type view() const {
-    return result_view_type(value);
+    return value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool references_scalar() const {
+    return references_scalar_v;
   }
 };
 
@@ -116,18 +122,19 @@ public:
   typedef Prod reducer;
   typedef typename std::remove_cv<Scalar>::type value_type;
 
-  typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
+  typedef Kokkos::View<value_type, Space> result_view_type;
 
 private:
-  value_type* value;
+  result_view_type value;
+  bool references_scalar_v;
 
 public:
 
   KOKKOS_INLINE_FUNCTION
-  Prod(value_type& value_): value(&value_) {}
+  Prod(value_type& value_): value(&value_),references_scalar_v(true) {}
 
   KOKKOS_INLINE_FUNCTION
-  Prod(const result_view_type& value_): value(value_.data()) {}
+  Prod(const result_view_type& value_): value(value_),references_scalar_v(false) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -147,12 +154,17 @@ public:
 
   KOKKOS_INLINE_FUNCTION
   value_type& reference() const {
-    return *value;
+    return *value.data();
   }
 
   KOKKOS_INLINE_FUNCTION
   result_view_type view() const {
-    return result_view_type(value);
+    return value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool references_scalar() const {
+    return references_scalar_v;
   }
 };
 
@@ -163,18 +175,19 @@ public:
   typedef Min reducer;
   typedef typename std::remove_cv<Scalar>::type value_type;
 
-  typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
+  typedef Kokkos::View<value_type, Space> result_view_type;
 
 private:
-  value_type* value;
+  result_view_type value;
+  bool references_scalar_v;
 
 public:
 
   KOKKOS_INLINE_FUNCTION
-  Min(value_type& value_): value(&value_) {}
+  Min(value_type& value_): value(&value_),references_scalar_v(true) {}
 
   KOKKOS_INLINE_FUNCTION
-  Min(const result_view_type& value_): value(value_.data()) {}
+  Min(const result_view_type& value_): value(value_),references_scalar_v(false) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -196,12 +209,17 @@ public:
 
   KOKKOS_INLINE_FUNCTION
   value_type& reference() const {
-    return *value;
+    return *value.data();
   }
 
   KOKKOS_INLINE_FUNCTION
   result_view_type view() const {
-    return result_view_type(value);
+    return value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool references_scalar() const {
+    return references_scalar_v;
   }
 };
 
@@ -212,18 +230,19 @@ public:
   typedef Max reducer;
   typedef typename std::remove_cv<Scalar>::type value_type;
 
-  typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
+  typedef Kokkos::View<value_type, Space> result_view_type;
 
 private:
-  value_type* value;
+  result_view_type value;
+  bool references_scalar_v;
 
 public:
 
   KOKKOS_INLINE_FUNCTION
-  Max(value_type& value_): value(&value_) {}
+  Max(value_type& value_): value(&value_),references_scalar_v(true) {}
 
   KOKKOS_INLINE_FUNCTION
-  Max(const result_view_type& value_): value(value_.data()) {}
+  Max(const result_view_type& value_): value(value_),references_scalar_v(false) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -246,12 +265,17 @@ public:
 
   KOKKOS_INLINE_FUNCTION
   value_type& reference() const {
-    return *value;
+    return *value.data();
   }
 
   KOKKOS_INLINE_FUNCTION
   result_view_type view() const {
-    return result_view_type(value);
+    return value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool references_scalar() const {
+    return references_scalar_v;
   }
 };
 
@@ -262,18 +286,19 @@ public:
   typedef LAnd reducer;
   typedef typename std::remove_cv<Scalar>::type value_type;
 
-  typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
+  typedef Kokkos::View<value_type, Space> result_view_type;
 
 private:
-  value_type* value;
+  result_view_type value;
+  bool references_scalar_v;
 
 public:
 
   KOKKOS_INLINE_FUNCTION
-  LAnd(value_type& value_): value(&value_) {}
+  LAnd(value_type& value_): value(&value_),references_scalar_v(true) {}
 
   KOKKOS_INLINE_FUNCTION
-  LAnd(const result_view_type& value_): value(value_.data()) {}
+  LAnd(const result_view_type& value_): value(value_),references_scalar_v(false) {}
 
   KOKKOS_INLINE_FUNCTION
   void join(value_type& dest, const value_type& src)  const {
@@ -292,12 +317,17 @@ public:
 
   KOKKOS_INLINE_FUNCTION
   value_type& reference() const {
-    return *value;
+    return *value.data();
   }
 
   KOKKOS_INLINE_FUNCTION
   result_view_type view() const {
-    return result_view_type(value);
+    return value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool references_scalar() const {
+    return references_scalar_v;
   }
 };
 
@@ -308,18 +338,19 @@ public:
   typedef LOr reducer;
   typedef typename std::remove_cv<Scalar>::type value_type;
 
-  typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
+  typedef Kokkos::View<value_type, Space> result_view_type;
 
 private:
-  value_type* value;
+  result_view_type value;
+  bool references_scalar_v;
 
 public:
 
   KOKKOS_INLINE_FUNCTION
-  LOr(value_type& value_): value(&value_) {}
+  LOr(value_type& value_): value(&value_),references_scalar_v(true) {}
 
   KOKKOS_INLINE_FUNCTION
-  LOr(const result_view_type& value_): value(value_.data()) {}
+  LOr(const result_view_type& value_): value(value_),references_scalar_v(false) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -339,12 +370,17 @@ public:
 
   KOKKOS_INLINE_FUNCTION
   value_type& reference() const {
-    return *value;
+    return *value.data();
   }
 
   KOKKOS_INLINE_FUNCTION
   result_view_type view() const {
-    return result_view_type(value);
+    return value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool references_scalar() const {
+    return references_scalar_v;
   }
 };
 
@@ -355,18 +391,19 @@ public:
   typedef BAnd reducer;
   typedef typename std::remove_cv<Scalar>::type value_type;
 
-  typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
+  typedef Kokkos::View<value_type, Space> result_view_type;
 
 private:
-  value_type* value;
+  result_view_type value;
+  bool references_scalar_v;
 
 public:
 
   KOKKOS_INLINE_FUNCTION
-  BAnd(value_type& value_): value(&value_) {}
+  BAnd(value_type& value_): value(&value_),references_scalar_v(true) {}
 
   KOKKOS_INLINE_FUNCTION
-  BAnd(const result_view_type& value_): value(value_.data()) {}
+  BAnd(const result_view_type& value_): value(value_),references_scalar_v(false) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -386,12 +423,17 @@ public:
 
   KOKKOS_INLINE_FUNCTION
   value_type& reference() const {
-    return *value;
+    return *value.data();
   }
 
   KOKKOS_INLINE_FUNCTION
   result_view_type view() const {
-    return result_view_type(value);
+    return value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool references_scalar() const {
+    return references_scalar_v;
   }
 };
 
@@ -402,18 +444,19 @@ public:
   typedef BOr reducer;
   typedef typename std::remove_cv<Scalar>::type value_type;
 
-  typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
+  typedef Kokkos::View<value_type, Space> result_view_type;
 
 private:
-  value_type* value;
+  result_view_type value;
+  bool references_scalar_v;
 
 public:
 
   KOKKOS_INLINE_FUNCTION
-  BOr(value_type& value_): value(&value_) {}
+  BOr(value_type& value_): value(&value_),references_scalar_v(true) {}
 
   KOKKOS_INLINE_FUNCTION
-  BOr(const result_view_type& value_): value(value_.data()) {}
+  BOr(const result_view_type& value_): value(value_),references_scalar_v(false) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -433,12 +476,17 @@ public:
 
   KOKKOS_INLINE_FUNCTION
   value_type& reference() const {
-    return *value;
+    return *value.data();
   }
 
   KOKKOS_INLINE_FUNCTION
   result_view_type view() const {
-    return result_view_type(value);
+    return value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool references_scalar() const {
+    return references_scalar_v;
   }
 };
 
@@ -471,18 +519,19 @@ public:
   typedef MinLoc reducer;
   typedef ValLocScalar<scalar_type,index_type> value_type;
 
-  typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
+  typedef Kokkos::View<value_type, Space> result_view_type;
 
 private:
-  value_type* value;
+  result_view_type value;
+  bool references_scalar_v;
 
 public:
 
   KOKKOS_INLINE_FUNCTION
-  MinLoc(value_type& value_): value(&value_) {}
+  MinLoc(value_type& value_): value(&value_),references_scalar_v(true) {}
 
   KOKKOS_INLINE_FUNCTION
-  MinLoc(const result_view_type& value_): value(value_.data()) {}
+  MinLoc(const result_view_type& value_): value(value_),references_scalar_v(false) {}
 
 
   //Required
@@ -506,12 +555,17 @@ public:
 
   KOKKOS_INLINE_FUNCTION
   value_type& reference() const {
-    return *value;
+    return *value.data();
   }
 
   KOKKOS_INLINE_FUNCTION
   result_view_type view() const {
-    return result_view_type(value);
+    return value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool references_scalar() const {
+    return references_scalar_v;
   }
 };
 
@@ -526,18 +580,19 @@ public:
   typedef MaxLoc reducer;
   typedef ValLocScalar<scalar_type,index_type> value_type;
 
-  typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
+  typedef Kokkos::View<value_type, Space> result_view_type;
 
 private:
-  value_type* value;
+  result_view_type value;
+  bool references_scalar_v;
 
 public:
 
   KOKKOS_INLINE_FUNCTION
-  MaxLoc(value_type& value_): value(&value_) {}
+  MaxLoc(value_type& value_): value(&value_),references_scalar_v(true) {}
 
   KOKKOS_INLINE_FUNCTION
-  MaxLoc(const result_view_type& value_): value(value_.data()) {}
+  MaxLoc(const result_view_type& value_): value(value_),references_scalar_v(false) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -560,12 +615,17 @@ public:
 
   KOKKOS_INLINE_FUNCTION
   value_type& reference() const {
-    return *value;
+    return *value.data();
   }
 
   KOKKOS_INLINE_FUNCTION
   result_view_type view() const {
-    return result_view_type(value);
+    return value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool references_scalar() const {
+    return references_scalar_v;
   }
 };
 
@@ -596,18 +656,19 @@ public:
   typedef MinMax reducer;
   typedef MinMaxScalar<scalar_type> value_type;
 
-  typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
+  typedef Kokkos::View<value_type, Space> result_view_type;
 
 private:
-  value_type* value;
+  result_view_type value;
+  bool references_scalar_v;
 
 public:
 
   KOKKOS_INLINE_FUNCTION
-  MinMax(value_type& value_): value(&value_) {}
+  MinMax(value_type& value_): value(&value_),references_scalar_v(true) {}
 
   KOKKOS_INLINE_FUNCTION
-  MinMax(const result_view_type& value_): value(value_.data()) {}
+  MinMax(const result_view_type& value_): value(value_),references_scalar_v(false) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -638,12 +699,17 @@ public:
 
   KOKKOS_INLINE_FUNCTION
   value_type& reference() const {
-    return *value;
+    return *value.data();
   }
 
   KOKKOS_INLINE_FUNCTION
   result_view_type view() const {
-    return result_view_type(value);
+    return value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool references_scalar() const {
+    return references_scalar_v;
   }
 };
 
@@ -680,18 +746,19 @@ public:
   typedef MinMaxLoc reducer;
   typedef MinMaxLocScalar<scalar_type,index_type> value_type;
 
-  typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
+  typedef Kokkos::View<value_type, Space> result_view_type;
 
 private:
-  value_type* value;
+  result_view_type value;
+  bool references_scalar_v;
 
 public:
 
   KOKKOS_INLINE_FUNCTION
-  MinMaxLoc(value_type& value_): value(&value_) {}
+  MinMaxLoc(value_type& value_): value(&value_),references_scalar_v(true) {}
 
   KOKKOS_INLINE_FUNCTION
-  MinMaxLoc(const result_view_type& value_): value(value_.data()) {}
+  MinMaxLoc(const result_view_type& value_): value(value_),references_scalar_v(false) {}
 
   //Required
   KOKKOS_INLINE_FUNCTION
@@ -728,12 +795,17 @@ public:
 
   KOKKOS_INLINE_FUNCTION
   value_type& reference() const {
-    return *value;
+    return *value.data();
   }
 
   KOKKOS_INLINE_FUNCTION
   result_view_type view() const {
-    return result_view_type(value);
+    return value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool references_scalar() const {
+    return references_scalar_v;
   }
 };
 }
@@ -813,7 +885,7 @@ struct ParallelReduceReturnValue<typename std::enable_if<
   typedef typename return_type::value_type value_type;
 
   static return_type return_value(ReturnType& return_val,
-                                  const FunctorType& functor) {
+                                  const FunctorType&) {
     return return_val;
   }
 };
@@ -908,6 +980,37 @@ struct ParallelReducePolicyType<typename std::enable_if<std::is_integral<PolicyT
     \param return_argument A return argument which can be a scalar, a View, or a ReducerStruct. This argument can be left out if the functor has a final function.
 */
 
+// Parallel Reduce Blocking behavior
+
+namespace Impl {
+template <typename T>
+  struct ReducerHasTestReferenceFunction
+  {
+    template <typename E> static std::true_type test_func( decltype(&E::references_scalar) ) ;
+    template <typename E> static std::false_type test_func(...);
+
+    enum { value = std::is_same<std::true_type,decltype(test_func<T>(0))>::value };
+  };
+
+  template<class T, bool is_reducer =  ReducerHasTestReferenceFunction<T>::value>
+  struct ParallelReduceFence {
+    static void fence(const T&) {
+      Kokkos::fence();
+    }
+  };
+  template<class ... Args>
+  struct ParallelReduceFence<View<Args...>, false> {
+    static void fence(const View<Args...>) {};
+  };
+  template<class T>
+  struct ParallelReduceFence<T,true> {
+    static void fence(const T& reducer) {
+      if(reducer.references_scalar())
+        Kokkos::fence();
+    }
+  };
+}
+
 /** \brief  Parallel reduction
  *
  * parallel_reduce performs parallel reductions with arbitrary functions - i.e.
@@ -959,6 +1062,7 @@ void parallel_reduce(const std::string& label,
                        Kokkos::Impl::is_execution_policy<PolicyType>::value
                      >::type * = 0) {
   Impl::ParallelReduceAdaptor<PolicyType,FunctorType,ReturnType>::execute(label,policy,functor,return_value);
+  Impl::ParallelReduceFence<ReturnType>::fence(return_value);
 }
 
 template< class PolicyType, class FunctorType, class ReturnType >
@@ -970,6 +1074,7 @@ void parallel_reduce(const PolicyType& policy,
                        Kokkos::Impl::is_execution_policy<PolicyType>::value
                      >::type * = 0) {
   Impl::ParallelReduceAdaptor<PolicyType,FunctorType,ReturnType>::execute("",policy,functor,return_value);
+  Impl::ParallelReduceFence<ReturnType>::fence(return_value);
 }
 
 template< class FunctorType, class ReturnType >
@@ -979,6 +1084,7 @@ void parallel_reduce(const size_t& policy,
                      ReturnType& return_value) {
   typedef typename Impl::ParallelReducePolicyType<void,size_t,FunctorType>::policy_type policy_type;
   Impl::ParallelReduceAdaptor<policy_type,FunctorType,ReturnType>::execute("",policy_type(0,policy),functor,return_value);
+  Impl::ParallelReduceFence<ReturnType>::fence(return_value);
 }
 
 template< class FunctorType, class ReturnType >
@@ -989,6 +1095,7 @@ void parallel_reduce(const std::string& label,
                      ReturnType& return_value) {
   typedef typename Impl::ParallelReducePolicyType<void,size_t,FunctorType>::policy_type policy_type;
   Impl::ParallelReduceAdaptor<policy_type,FunctorType,ReturnType>::execute(label,policy_type(0,policy),functor,return_value);
+  Impl::ParallelReduceFence<ReturnType>::fence(return_value);
 }
 
 // ReturnValue as View or Reducer: take by copy to allow for inline construction
@@ -1004,6 +1111,7 @@ void parallel_reduce(const std::string& label,
                      >::type * = 0) {
   ReturnType return_value_impl = return_value;
   Impl::ParallelReduceAdaptor<PolicyType,FunctorType,ReturnType>::execute(label,policy,functor,return_value_impl);
+  Impl::ParallelReduceFence<ReturnType>::fence(return_value);
 }
 
 template< class PolicyType, class FunctorType, class ReturnType >
@@ -1016,6 +1124,7 @@ void parallel_reduce(const PolicyType& policy,
                      >::type * = 0) {
   ReturnType return_value_impl = return_value;
   Impl::ParallelReduceAdaptor<PolicyType,FunctorType,ReturnType>::execute("",policy,functor,return_value_impl);
+  Impl::ParallelReduceFence<ReturnType>::fence(return_value);
 }
 
 template< class FunctorType, class ReturnType >
@@ -1026,6 +1135,7 @@ void parallel_reduce(const size_t& policy,
   typedef typename Impl::ParallelReducePolicyType<void,size_t,FunctorType>::policy_type policy_type;
   ReturnType return_value_impl = return_value;
   Impl::ParallelReduceAdaptor<policy_type,FunctorType,ReturnType>::execute("",policy_type(0,policy),functor,return_value_impl);
+  Impl::ParallelReduceFence<ReturnType>::fence(return_value);
 }
 
 template< class FunctorType, class ReturnType >
@@ -1037,6 +1147,7 @@ void parallel_reduce(const std::string& label,
   typedef typename Impl::ParallelReducePolicyType<void,size_t,FunctorType>::policy_type policy_type;
   ReturnType return_value_impl = return_value;
   Impl::ParallelReduceAdaptor<policy_type,FunctorType,ReturnType>::execute(label,policy_type(0,policy),functor,return_value_impl);
+  Impl::ParallelReduceFence<ReturnType>::fence(return_value);
 }
 
 // No Return Argument
diff --git a/lib/kokkos/core/src/Kokkos_PointerOwnership.hpp b/lib/kokkos/core/src/Kokkos_PointerOwnership.hpp
new file mode 100644
index 0000000000..be76ec3def
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_PointerOwnership.hpp
@@ -0,0 +1,74 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#ifndef KOKKOS_IMPL_POINTEROWNERSHIP_HPP
+#define KOKKOS_IMPL_POINTEROWNERSHIP_HPP
+
+#include <Kokkos_Macros.hpp>
+
+#include <Kokkos_Core_fwd.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+/// Trivial wrapper for raw pointers that express ownership.
+template <class T>
+using OwningRawPtr = T*;
+
+/// Trivial wrapper for raw pointers that do not express ownership.
+template <class T>
+using ObservingRawPtr = T*;
+
+} // end namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+
+
+#endif /* #ifndef KOKKOS_IMPL_POINTEROWNERSHIP_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_ROCm.hpp b/lib/kokkos/core/src/Kokkos_ROCm.hpp
index 469d6b2787..96207e73c6 100644
--- a/lib/kokkos/core/src/Kokkos_ROCm.hpp
+++ b/lib/kokkos/core/src/Kokkos_ROCm.hpp
@@ -140,7 +140,14 @@ public:
   static bool wake() ;
 
   /** \brief Wait until all dispatched functors complete. A noop for OpenMP. */
-  static void fence() ;
+  static void impl_static_fence();
+
+  #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
+  static void fence();
+  #else
+  void fence() const;
+  #endif
+
 
   /// \brief Print configuration information to the given output stream.
   static void print_configuration( std::ostream & , const bool detail = false );
diff --git a/lib/kokkos/core/src/Kokkos_Serial.hpp b/lib/kokkos/core/src/Kokkos_Serial.hpp
index 01701e53a2..5821b0c0c5 100644
--- a/lib/kokkos/core/src/Kokkos_Serial.hpp
+++ b/lib/kokkos/core/src/Kokkos_Serial.hpp
@@ -118,10 +118,16 @@ public:
   /// return asynchronously, before the functor completes.  This
   /// method does not return until all dispatched functors on this
   /// device have completed.
+  static void impl_static_fence() {}
+
+  #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
   static void fence() {}
+  #else
+  void fence() const {}
+  #endif
 
   /** \brief  Return the maximum amount of concurrency.  */
-  static int concurrency() {return 1;};
+  static int concurrency() {return 1;}
 
   //! Print configuration information to the given output stream.
   static void print_configuration( std::ostream & , const bool /* detail */ = false ) {}
@@ -261,6 +267,20 @@ public:
     return *this;
   }
 
+  template<class ExecSpace, class ... OtherProperties >
+  friend class TeamPolicyInternal;
+
+  template< class ... OtherProperties >
+  TeamPolicyInternal(const TeamPolicyInternal<Kokkos::Serial,OtherProperties...>& p) {
+    m_league_size = p.m_league_size;
+    m_team_scratch_size[0] = p.m_team_scratch_size[0];
+    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
+    m_team_scratch_size[1] = p.m_team_scratch_size[1];
+    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
+    m_chunk_size = p.m_chunk_size;
+  }
+
+
   //----------------------------------------
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
   template< class FunctorType >
@@ -302,7 +322,7 @@ public:
         20*1024*1024);
   }
   /** \brief  Specify league size, request team size */
-  TeamPolicyInternal( execution_space &
+  TeamPolicyInternal( const execution_space &
             , int league_size_request
 #ifndef KOKKOS_ENABLE_DEPRECATED_CODE
             , int team_size_request
@@ -320,7 +340,7 @@ public:
       #endif
     }
 
-  TeamPolicyInternal( execution_space &
+  TeamPolicyInternal( const execution_space &
             , int league_size_request
             , const Kokkos::AUTO_t & /* team_size_request */
             , int /* vector_length_request */ = 1 )
diff --git a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
index 5045e9cbbc..1c3d58af08 100644
--- a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
+++ b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
@@ -50,393 +50,203 @@
 #if defined( KOKKOS_ENABLE_TASKDAG )
 
 #include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_TaskScheduler_fwd.hpp>
 //----------------------------------------------------------------------------
 
 #include <Kokkos_MemoryPool.hpp>
 #include <impl/Kokkos_Tags.hpp>
 
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-// Forward declarations used in Impl::TaskQueue
-
-template< typename Arg1 = void , typename Arg2 = void >
-class Future ;
-
-template< typename Space >
-class TaskScheduler ;
-
-template< typename Space >
-void wait( TaskScheduler< Space > const & );
-
-template< typename Space >
-struct is_scheduler : public std::false_type {};
-
-template< typename Space >
-struct is_scheduler< TaskScheduler< Space > > : public std::true_type {};
-
-} // namespace Kokkos
-
+#include <Kokkos_Future.hpp>
 #include <impl/Kokkos_TaskQueue.hpp>
+#include <impl/Kokkos_SingleTaskQueue.hpp>
+#include <impl/Kokkos_TaskQueueMultiple.hpp>
+#include <impl/Kokkos_TaskPolicyData.hpp>
+#include <impl/Kokkos_TaskTeamMember.hpp>
+#include <impl/Kokkos_SimpleTaskScheduler.hpp>
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
+
 namespace Impl {
 
-/*\brief  Implementation data for task data management, access, and execution.
- *
- *  CRTP Inheritance structure to allow static_cast from the
- *  task root type and a task's FunctorType.
- *
- *    TaskBase< Space , ResultType , FunctorType >
- *      : TaskBase< Space , ResultType , void >
- *      , FunctorType
- *      { ... };
- *
- *    TaskBase< Space , ResultType , void >
- *      : TaskBase< Space , void , void >
- *      { ... };
- */
-template< typename Space , typename ResultType , typename FunctorType >
-class TaskBase ;
+template <class, class>
+class TaskExec;
 
-} // namespace Impl
-} // namespace Kokkos
+} // end namespace Impl
 
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-/**
- *
- *  Future< space >  // value_type == void
- *  Future< value >  // space == Default
- *  Future< value , space >
- *
- */
-template< typename Arg1 , typename Arg2 >
-class Future {
-private:
-
-  template< typename > friend class TaskScheduler ;
-  template< typename , typename > friend class Future ;
-  template< typename , typename , typename > friend class Impl::TaskBase ;
-
-  enum { Arg1_is_space  = Kokkos::is_space< Arg1 >::value };
-  enum { Arg2_is_space  = Kokkos::is_space< Arg2 >::value };
-  enum { Arg1_is_value  = ! Arg1_is_space &&
-                          ! std::is_same< Arg1 , void >::value };
-  enum { Arg2_is_value  = ! Arg2_is_space &&
-                          ! std::is_same< Arg2 , void >::value };
-
-  static_assert( ! ( Arg1_is_space && Arg2_is_space )
-               , "Future cannot be given two spaces" );
-
-  static_assert( ! ( Arg1_is_value && Arg2_is_value )
-               , "Future cannot be given two value types" );
-
-  using ValueType =
-    typename std::conditional< Arg1_is_value , Arg1 ,
-    typename std::conditional< Arg2_is_value , Arg2 , void
-    >::type >::type ;
-
-  using Space =
-    typename std::conditional< Arg1_is_space , Arg1 ,
-    typename std::conditional< Arg2_is_space , Arg2 , void
-    >::type >::type ;
-
-  using task_base  = Impl::TaskBase< void , void , void > ;
-  using queue_type = Impl::TaskQueue< Space > ;
-
-  task_base * m_task ;
-
-  KOKKOS_INLINE_FUNCTION explicit
-  Future( task_base * task ) : m_task(0)
-    { if ( task ) queue_type::assign( & m_task , task ); }
-
-  //----------------------------------------
 
+template<class ExecSpace, class QueueType>
+class BasicTaskScheduler : public Impl::TaskSchedulerBase
+{
 public:
 
-  using execution_space = typename Space::execution_space ;
-  using value_type      = ValueType ;
+  using scheduler_type = BasicTaskScheduler;
+  using execution_space = ExecSpace;
+  using queue_type = QueueType;
+  using memory_space = typename queue_type::memory_space;
+  using memory_pool = typename queue_type::memory_pool;
+  using specialization = Impl::TaskQueueSpecialization<BasicTaskScheduler>;
+  using member_type = typename specialization::member_type;
+  using team_scheduler_type = BasicTaskScheduler;
+  template <class Functor>
+  using runnable_task_type = Impl::Task<scheduler_type, typename Functor::value_type, Functor>;
+  template <class ValueType>
+  using future_type = Kokkos::BasicFuture<ValueType, BasicTaskScheduler>;
+  template <class FunctorType>
+  using future_type_for_functor = future_type<typename FunctorType::value_type>;
 
-  //----------------------------------------
-
-  KOKKOS_INLINE_FUNCTION
-  bool is_null() const { return 0 == m_task ; }
-
-  KOKKOS_INLINE_FUNCTION
-  int reference_count() const
-    { return 0 != m_task ? m_task->reference_count() : 0 ; }
-
-  //----------------------------------------
-
-  KOKKOS_INLINE_FUNCTION
-  void clear()
-    { if ( m_task ) queue_type::assign( & m_task , (task_base*)0 ); }
-
-  //----------------------------------------
-
-  KOKKOS_INLINE_FUNCTION
-  ~Future() { clear(); }
-
-  //----------------------------------------
-
-  KOKKOS_INLINE_FUNCTION
-  constexpr Future() noexcept : m_task(0) {}
-
-  KOKKOS_INLINE_FUNCTION
-  Future( Future && rhs )
-    : m_task( rhs.m_task ) { rhs.m_task = 0 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  Future( const Future & rhs )
-    : m_task(0)
-    { if ( rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); }
-
-  KOKKOS_INLINE_FUNCTION
-  Future & operator = ( Future && rhs )
-    {
-      clear();
-      m_task = rhs.m_task ;
-      rhs.m_task = 0 ;
-      return *this ;
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  Future & operator = ( const Future & rhs )
-    {
-      if ( m_task || rhs.m_task ) queue_type::assign( & m_task , rhs.m_task );
-      return *this ;
-    }
-
-  //----------------------------------------
-
-  template< class A1 , class A2 >
-  KOKKOS_INLINE_FUNCTION
-  Future( Future<A1,A2> && rhs )
-    : m_task( rhs.m_task )
-    {
-      static_assert
-        ( std::is_same< Space , void >::value ||
-          std::is_same< Space , typename Future<A1,A2>::Space >::value
-        , "Assigned Futures must have the same space" );
-
-      static_assert
-        ( std::is_same< value_type , void >::value ||
-          std::is_same< value_type , typename Future<A1,A2>::value_type >::value
-        , "Assigned Futures must have the same value_type" );
-
-      rhs.m_task = 0 ;
-    }
-
-  template< class A1 , class A2 >
-  KOKKOS_INLINE_FUNCTION
-  Future( const Future<A1,A2> & rhs )
-    : m_task(0)
-    {
-      static_assert
-        ( std::is_same< Space , void >::value ||
-          std::is_same< Space , typename Future<A1,A2>::Space >::value
-        , "Assigned Futures must have the same space" );
-
-      static_assert
-        ( std::is_same< value_type , void >::value ||
-          std::is_same< value_type , typename Future<A1,A2>::value_type >::value
-        , "Assigned Futures must have the same value_type" );
-
-      if ( rhs.m_task ) queue_type::assign( & m_task , rhs.m_task );
-    }
-
-  template< class A1 , class A2 >
-  KOKKOS_INLINE_FUNCTION
-  Future & operator = ( const Future<A1,A2> & rhs )
-    {
-      static_assert
-        ( std::is_same< Space , void >::value ||
-          std::is_same< Space , typename Future<A1,A2>::Space >::value
-        , "Assigned Futures must have the same space" );
-
-      static_assert
-        ( std::is_same< value_type , void >::value ||
-          std::is_same< value_type , typename Future<A1,A2>::value_type >::value
-        , "Assigned Futures must have the same value_type" );
-
-      if ( m_task || rhs.m_task ) queue_type::assign( & m_task , rhs.m_task );
-      return *this ;
-    }
-
-  template< class A1 , class A2 >
-  KOKKOS_INLINE_FUNCTION
-  Future & operator = ( Future<A1,A2> && rhs )
-    {
-      static_assert
-        ( std::is_same< Space , void >::value ||
-          std::is_same< Space , typename Future<A1,A2>::Space >::value
-        , "Assigned Futures must have the same space" );
-
-      static_assert
-        ( std::is_same< value_type , void >::value ||
-          std::is_same< value_type , typename Future<A1,A2>::value_type >::value
-        , "Assigned Futures must have the same value_type" );
-
-      clear();
-      m_task = rhs.m_task ;
-      rhs.m_task = 0 ;
-      return *this ;
-    }
-
-  //----------------------------------------
-
-  KOKKOS_INLINE_FUNCTION
-  int is_ready() const noexcept
-    { return ( 0 == m_task ) || ( ((task_base*) task_base::LockTag) == m_task->m_wait ); }
-
-  KOKKOS_INLINE_FUNCTION
-  const typename Impl::TaskResult< ValueType >::reference_type
-  get() const
-    {
-      if ( 0 == m_task ) {
-        Kokkos::abort( "Kokkos:::Future::get ERROR: is_null()");
-      }
-      return Impl::TaskResult< ValueType >::get( m_task );
-    }
-};
-
-// Is a Future with the given execution space
-template< typename , typename ExecSpace = void >
-struct is_future : public std::false_type {};
-
-template< typename Arg1 , typename Arg2 , typename ExecSpace >
-struct is_future< Future<Arg1,Arg2> , ExecSpace >
-  : public std::integral_constant
-      < bool ,
-      ( std::is_same< ExecSpace , void >::value ||
-        std::is_same< ExecSpace
-                    , typename Future<Arg1,Arg2>::execution_space >::value )
-      > {};
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-enum class TaskPriority : int { High    = 0
-                              , Regular = 1
-                              , Low     = 2 };
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-//----------------------------------------------------------------------------
-
-template< int TaskEnum , typename DepFutureType >
-struct TaskPolicyData
-{
-  using execution_space = typename DepFutureType::execution_space ;
-  using scheduler_type  = TaskScheduler< execution_space > ;
-
-  enum : int { m_task_type = TaskEnum };
-
-  scheduler_type const * m_scheduler ;
-  DepFutureType  const   m_dependence ;
-  int                    m_priority ;
-
-  TaskPolicyData() = delete ;
-  TaskPolicyData( TaskPolicyData && ) = default ;
-  TaskPolicyData( TaskPolicyData const & ) = default ;
-  TaskPolicyData & operator = ( TaskPolicyData && ) = default ;
-  TaskPolicyData & operator = ( TaskPolicyData const & ) = default ;
-
-  KOKKOS_INLINE_FUNCTION
-  TaskPolicyData( DepFutureType        const & arg_future
-                , Kokkos::TaskPriority const & arg_priority )
-    : m_scheduler( 0 )
-    , m_dependence( arg_future )
-    , m_priority( static_cast<int>( arg_priority ) )
-    {}
-
-  KOKKOS_INLINE_FUNCTION
-  TaskPolicyData( scheduler_type       const & arg_scheduler
-                , Kokkos::TaskPriority const & arg_priority )
-    : m_scheduler( & arg_scheduler )
-    , m_dependence()
-    , m_priority( static_cast<int>( arg_priority ) )
-    {}
-
-  KOKKOS_INLINE_FUNCTION
-  TaskPolicyData( scheduler_type       const & arg_scheduler
-                , DepFutureType        const & arg_future
-                , Kokkos::TaskPriority const & arg_priority )
-    : m_scheduler( & arg_scheduler )
-    , m_dependence( arg_future )
-    , m_priority( static_cast<int>( arg_priority ) )
-    {}
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-template< typename ExecSpace >
-class TaskScheduler
-{
 private:
 
   using track_type = Kokkos::Impl::SharedAllocationTracker ;
-  using queue_type = Kokkos::Impl::TaskQueue< ExecSpace > ;
-  using task_base  = Impl::TaskBase< void , void , void > ;
+  using task_base  = Impl::TaskBase;
 
-  track_type   m_track ;
-  queue_type * m_queue ;
+  track_type m_track;
+  queue_type * m_queue;
 
   //----------------------------------------
 
+  template <typename, typename>
+  friend class Impl::TaskQueue;
+  template <typename>
+  friend struct Impl::TaskQueueSpecialization;
+  template <typename, typename>
+  friend class Impl::TaskQueueSpecializationConstrained;
+  template <typename, typename>
+  friend class Impl::TaskTeamMemberAdapter;
+  template <typename, typename>
+  friend class Impl::TaskExec;
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  BasicTaskScheduler(
+    track_type arg_track,
+    queue_type* arg_queue
+  )
+    : m_track(std::move(arg_track)),
+      m_queue(std::move(arg_queue))
+  { }
+
+  KOKKOS_INLINE_FUNCTION
+  team_scheduler_type get_team_scheduler(int team_rank) const {
+    return { m_track, &m_queue->get_team_queue(team_rank) };
+  }
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  static constexpr task_base* _get_task_ptr(std::nullptr_t) { return nullptr; }
+
+  template <class ValueType>
+  KOKKOS_INLINE_FUNCTION
+  static constexpr task_base* _get_task_ptr(future_type<ValueType>&& f)
+  {
+    return f.m_task;
+  }
+
+  template< int TaskEnum , typename DepTaskType , typename FunctorType >
+  KOKKOS_FUNCTION
+  Kokkos::BasicFuture<typename FunctorType::value_type, scheduler_type>
+  _spawn_impl(
+    DepTaskType* arg_predecessor_task,
+    TaskPriority arg_priority,
+    typename task_base::function_type arg_function,
+    typename task_base::destroy_type arg_destroy,
+    FunctorType&& arg_functor
+  )
+  {
+    using functor_future_type = future_type_for_functor<typename std::decay<FunctorType>::type>;
+    using task_type = Impl::Task<BasicTaskScheduler, typename functor_future_type::value_type, FunctorType>;
+
+    //----------------------------------------
+    // Give single-thread back-ends an opportunity to clear
+    // queue of ready tasks before allocating a new task
+
+    // TODO @tasking @optimization DSH re-enable this, maybe?
+    // specialization::iff_single_thread_recursive_execute(scheduler);
+
+    //----------------------------------------
+
+    functor_future_type f ;
+
+    // Allocate task from memory pool
+
+    const size_t alloc_size =
+      m_queue->template spawn_allocation_size< FunctorType >();
+
+    void* task_storage = m_queue->allocate(alloc_size);
+
+    if (task_storage) {
+
+      // Placement new construction
+      // Reference count starts at two:
+      //   +1 for the matching decrement when task is complete
+      //   +1 for the future
+      f.m_task = new (task_storage) task_type( std::forward<FunctorType>(arg_functor) );
+
+      f.m_task->m_apply      = arg_function;
+      //f.m_task->m_destroy    = arg_destroy;
+      f.m_task->m_queue      = m_queue;
+      f.m_task->m_next       = arg_predecessor_task;
+      f.m_task->m_ref_count  = 2;
+      f.m_task->m_alloc_size = alloc_size;
+      f.m_task->m_task_type  = TaskEnum;
+      f.m_task->m_priority   = (int16_t)arg_priority;
+
+      Kokkos::memory_fence();
+
+      // The dependence (if any) is processed immediately
+      // within the schedule function, as such the dependence's
+      // reference count does not need to be incremented for
+      // the assignment.
+
+      m_queue->schedule_runnable( f.m_task );
+      // This task may be updated or executed at any moment,
+      // even during the call to 'schedule'.
+    }
+
+    return f;
+
+  }
+
 public:
 
-  using execution_space  = ExecSpace ;
-  using memory_space     = typename queue_type::memory_space ;
-  using memory_pool      = typename queue_type::memory_pool ;
-  using member_type      =
-    typename Kokkos::Impl::TaskQueueSpecialization< ExecSpace >::member_type ;
 
   KOKKOS_INLINE_FUNCTION
-  TaskScheduler() : m_track(), m_queue(0) {}
+  BasicTaskScheduler() : m_track(), m_queue(0) {}
 
   KOKKOS_INLINE_FUNCTION
-  TaskScheduler( TaskScheduler && rhs )
-    : m_track( rhs.m_track ), m_queue( rhs.m_queue ) {}
+  BasicTaskScheduler( BasicTaskScheduler && rhs ) noexcept
+    : m_track(rhs.m_track),  // probably should be a move, but this is deprecated code anyway
+      m_queue(std::move(rhs.m_queue))
+  { }
 
   KOKKOS_INLINE_FUNCTION
-  TaskScheduler( TaskScheduler const & rhs )
-    : m_track( rhs.m_track ), m_queue( rhs.m_queue ) {}
+  BasicTaskScheduler( BasicTaskScheduler const & rhs )
+    : m_track(rhs.m_track),
+      m_queue(rhs.m_queue)
+  { }
 
   KOKKOS_INLINE_FUNCTION
-  TaskScheduler & operator = ( TaskScheduler && rhs )
-    { m_track = rhs.m_track ; m_queue =  rhs.m_queue ; return *this ; }
+  BasicTaskScheduler& operator=(BasicTaskScheduler&& rhs) noexcept
+  {
+    m_track = rhs.m_track;  // probably should be a move, but this is deprecated code anyway
+    m_queue = std::move(rhs.m_queue);
+    return *this;
+  }
 
   KOKKOS_INLINE_FUNCTION
-  TaskScheduler & operator = ( TaskScheduler const & rhs )
-    { m_track = rhs.m_track ; m_queue =  rhs.m_queue ; return *this ; }
+  BasicTaskScheduler& operator=(BasicTaskScheduler const& rhs)
+  {
+    m_track = rhs.m_track;
+    m_queue = rhs.m_queue;
+    return *this;
+  }
 
-  TaskScheduler( memory_pool const & arg_memory_pool )
-    : m_track()
-    , m_queue(0)
+  explicit BasicTaskScheduler(memory_pool const & arg_memory_pool) noexcept
+    : m_track(), m_queue(0)
     {
       typedef Kokkos::Impl::SharedAllocationRecord
         < memory_space , typename queue_type::Destroy >
@@ -455,13 +265,13 @@ public:
       m_track.assign_allocated_record_to_uninitialized( record );
     }
 
-  TaskScheduler( memory_space const & arg_memory_space
+  BasicTaskScheduler( memory_space const & arg_memory_space
                , size_t const mempool_capacity
                , unsigned const mempool_min_block_size  // = 1u << 6
                , unsigned const mempool_max_block_size  // = 1u << 10
                , unsigned const mempool_superblock_size // = 1u << 12
                )
-    : TaskScheduler( memory_pool( arg_memory_space
+    : BasicTaskScheduler( memory_pool( arg_memory_space
                                 , mempool_capacity
                                 , mempool_min_block_size
                                 , mempool_max_block_size
@@ -470,6 +280,12 @@ public:
 
   //----------------------------------------
 
+  KOKKOS_INLINE_FUNCTION
+  queue_type& queue() const noexcept {
+    KOKKOS_EXPECTS(m_queue != nullptr);
+    return *m_queue;
+  }
+
   KOKKOS_INLINE_FUNCTION
   memory_pool * memory() const noexcept
     { return m_queue ? &( m_queue->m_memory ) : (memory_pool*) 0 ; }
@@ -486,216 +302,173 @@ public:
   size_t when_all_allocation_size( int narg ) const
     { return m_queue->when_all_allocation_size( narg ); }
 
+
   //----------------------------------------
 
-  template< int TaskEnum , typename DepFutureType , typename FunctorType >
+  template <int TaskEnum, typename DepFutureType, typename FunctorType>
   KOKKOS_FUNCTION static
-  Kokkos::Future< typename FunctorType::value_type , execution_space >
-  spawn( Impl::TaskPolicyData<TaskEnum,DepFutureType> const & arg_policy
-       , typename task_base::function_type                    arg_function
-       , FunctorType                                       && arg_functor
-       )
-    {
-      using value_type  = typename FunctorType::value_type ;
-      using future_type = Future< value_type , execution_space > ;
-      using task_type   = Impl::TaskBase< execution_space
-                                        , value_type
-                                        , FunctorType > ;
+  Kokkos::BasicFuture<typename FunctorType::value_type, scheduler_type>
+  spawn(
+    Impl::TaskPolicyWithScheduler<TaskEnum, scheduler_type, DepFutureType>&& arg_policy,
+    typename task_base::function_type arg_function,
+    typename task_base::destroy_type arg_destroy,
+    FunctorType&& arg_functor
+  )
+  {
+    return std::move(arg_policy.scheduler()).template _spawn_impl<TaskEnum>(
+      _get_task_ptr(std::move(arg_policy.predecessor())),
+      arg_policy.priority(),
+      arg_function,
+      arg_destroy,
+      std::forward<FunctorType>(arg_functor)
+    );
+  }
 
-      queue_type * const queue =
-        arg_policy.m_scheduler ? arg_policy.m_scheduler->m_queue : (
-        arg_policy.m_dependence.m_task
-          ? static_cast<queue_type*>(arg_policy.m_dependence.m_task->m_queue)
-          : (queue_type*) 0 );
+  template <int TaskEnum, typename DepFutureType, typename FunctorType>
+  KOKKOS_FUNCTION
+  future_type_for_functor<typename std::decay<FunctorType>::type>
+  spawn(
+    Impl::TaskPolicyWithPredecessor<TaskEnum, DepFutureType>&& arg_policy,
+    FunctorType&& arg_functor
+  )
+  {
+    using task_type = runnable_task_type<FunctorType>;
+    typename task_type::function_type const ptr = task_type::apply;
+    typename task_type::destroy_type const dtor = task_type::destroy;
 
-      if ( 0 == queue ) {
-        Kokkos::abort("Kokkos spawn requires scheduler or non-null Future");
-      }
+    return _spawn_impl<TaskEnum>(
+      _get_task_ptr(std::move(arg_policy).predecessor()),
+      arg_policy.priority(),
+      ptr, dtor,
+      std::forward<FunctorType>(arg_functor)
+    );
+  }
 
-      if ( arg_policy.m_dependence.m_task != 0 &&
-           arg_policy.m_dependence.m_task->m_queue != queue ) {
-        Kokkos::abort("Kokkos spawn given incompatible scheduler and Future");
-      }
-
-      //----------------------------------------
-      // Give single-thread back-ends an opportunity to clear
-      // queue of ready tasks before allocating a new task
-
-      queue->iff_single_thread_recursive_execute();
-
-      //----------------------------------------
-
-      future_type f ;
-
-      // Allocate task from memory pool
-
-      const size_t alloc_size =
-        queue->template spawn_allocation_size< FunctorType >();
-
-      f.m_task =
-        reinterpret_cast< task_type * >(queue->allocate(alloc_size) );
-
-      if ( f.m_task ) {
-
-        // Placement new construction
-        // Reference count starts at two:
-        //   +1 for the matching decrement when task is complete
-        //   +1 for the future
-        new ( f.m_task ) task_type( std::move(arg_functor) );
-
-        f.m_task->m_apply      = arg_function ;
-        f.m_task->m_queue      = queue ;
-        f.m_task->m_next       = arg_policy.m_dependence.m_task ;
-        f.m_task->m_ref_count  = 2 ;
-        f.m_task->m_alloc_size = alloc_size ;
-        f.m_task->m_task_type  = arg_policy.m_task_type ;
-        f.m_task->m_priority   = arg_policy.m_priority ;
-
-        Kokkos::memory_fence();
-
-        // The dependence (if any) is processed immediately
-        // within the schedule function, as such the dependence's
-        // reference count does not need to be incremented for
-        // the assignment.
-
-        queue->schedule_runnable( f.m_task );
-        // This task may be updated or executed at any moment,
-        // even during the call to 'schedule'.
-      }
-
-      return f ;
-    }
-
-  template< typename FunctorType , typename A1 , typename A2 >
+  template<typename FunctorType, typename ValueType, typename Scheduler>
   KOKKOS_FUNCTION static
   void
-  respawn( FunctorType         * arg_self
-         , Future<A1,A2> const & arg_dependence
-         , TaskPriority  const & arg_priority
-         )
-    {
-      // Precondition: task is in Executing state
+  respawn(
+    FunctorType* arg_self,
+    BasicFuture<ValueType,Scheduler> const & arg_dependence,
+    TaskPriority  const & arg_priority
+  ) {
+    // Precondition: task is in Executing state
 
-      using value_type  = typename FunctorType::value_type ;
-      using task_type   = Impl::TaskBase< execution_space
-                                        , value_type
-                                        , FunctorType > ;
+    using value_type  = typename FunctorType::value_type ;
+    using task_type = Impl::Task<BasicTaskScheduler, value_type, FunctorType>;
 
-      task_type * const task = static_cast< task_type * >( arg_self );
+    task_type * const task = static_cast< task_type * >( arg_self );
 
-      task->m_priority = static_cast<int>(arg_priority);
+    task->m_priority = static_cast<int>(arg_priority);
 
-      task->add_dependence( arg_dependence.m_task );
+    task->add_dependence( arg_dependence.m_task );
 
-      // Postcondition: task is in Executing-Respawn state
-    }
+    // Postcondition: task is in Executing-Respawn state
+  }
 
   template< typename FunctorType >
   KOKKOS_FUNCTION static
   void
-  respawn( FunctorType         * arg_self
-         , TaskScheduler const &
-         , TaskPriority  const & arg_priority
-         )
-    {
-      // Precondition: task is in Executing state
+  respawn(
+    FunctorType* arg_self,
+    BasicTaskScheduler const &,
+    TaskPriority  const & arg_priority
+  )
+  {
+    // Precondition: task is in Executing state
 
-      using value_type  = typename FunctorType::value_type ;
-      using task_type   = Impl::TaskBase< execution_space
-                                        , value_type
-                                        , FunctorType > ;
+    using value_type = typename FunctorType::value_type;
+    using task_type = Impl::Task<BasicTaskScheduler, value_type, FunctorType>;
 
-      task_type * const task = static_cast< task_type * >( arg_self );
+    task_type * const task = static_cast< task_type * >( arg_self );
 
-      task->m_priority = static_cast<int>(arg_priority);
+    task->m_priority = static_cast<int>(arg_priority);
 
-      task->add_dependence( (task_base*) 0 );
+    task->add_dependence( (task_base*) 0 );
 
-      // Postcondition: task is in Executing-Respawn state
-    }
+    // Postcondition: task is in Executing-Respawn state
+  }
 
   //----------------------------------------
   /**\brief  Return a future that is complete
    *         when all input futures are complete.
    */
-  template< typename A1 , typename A2 >
-  KOKKOS_FUNCTION static
-  Future< execution_space >
-  when_all( Future< A1 , A2 > const arg[] , int narg )
-    {
-      using future_type = Future< execution_space > ;
+  template<typename ValueType>
+  KOKKOS_FUNCTION
+  BasicFuture< void, scheduler_type >
+  when_all(BasicFuture<ValueType, BasicTaskScheduler> const arg[], int narg)
+  {
 
-      future_type f ;
+    future_type<void> f ;
 
-      if ( narg ) {
+    if ( narg ) {
 
-        queue_type * queue = 0 ;
+      queue_type* q = m_queue;
 
-        for ( int i = 0 ; i < narg ; ++i ) {
-          task_base * const t = arg[i].m_task ;
-          if ( 0 != t ) {
-            // Increment reference count to track subsequent assignment.
-            Kokkos::atomic_increment( &(t->m_ref_count) );
-            if ( queue == 0 ) {
-              queue = static_cast< queue_type * >( t->m_queue );
-            }
-            else if ( queue != static_cast< queue_type * >( t->m_queue ) ) {
-              Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" );
-            }
-          }
-        }
+      //BasicTaskScheduler const* scheduler_ptr = nullptr;
 
-        if ( queue != 0 ) {
-
-          size_t const alloc_size = queue->when_all_allocation_size( narg );
-
-          f.m_task =
-            reinterpret_cast< task_base * >( queue->allocate( alloc_size ) );
-
-          if ( f.m_task ) {
-
-            // Reference count starts at two:
-            // +1 to match decrement when task completes
-            // +1 for the future
-
-            new( f.m_task ) task_base();
-
-            f.m_task->m_queue      = queue ;
-            f.m_task->m_ref_count  = 2 ;
-            f.m_task->m_alloc_size = alloc_size ;
-            f.m_task->m_dep_count  = narg ;
-            f.m_task->m_task_type  = task_base::Aggregate ;
-
-            // Assign dependences, reference counts were already incremented
-
-            task_base * volatile * const dep =
-              f.m_task->aggregate_dependences();
-
-            for ( int i = 0 ; i < narg ; ++i ) { dep[i] = arg[i].m_task ; }
-
-            Kokkos::memory_fence();
-
-            queue->schedule_aggregate( f.m_task );
-            // this when_all may be processed at any moment
+      for ( int i = 0 ; i < narg ; ++i ) {
+        task_base * const t = arg[i].m_task ;
+        if ( nullptr != t ) {
+          // Increment reference count to track subsequent assignment.
+          Kokkos::atomic_increment( &(t->m_ref_count) );
+          if(q != static_cast< queue_type const* >(t->m_queue)) {
+            Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" );
           }
         }
       }
 
-      return f ;
+      if ( q != 0 ) { // this should probably handle the queue == 0 case, but this is deprecated code anyway
+
+        size_t const alloc_size = q->when_all_allocation_size( narg );
+
+        f.m_task =
+          reinterpret_cast< task_base * >( q->allocate( alloc_size ) );
+        //f.m_scheduler = *scheduler_ptr;
+
+        if ( f.m_task ) {
+
+          // Reference count starts at two:
+          // +1 to match decrement when task completes
+          // +1 for the future
+
+          new( f.m_task ) task_base();
+
+          f.m_task->m_queue = q;
+          f.m_task->m_ref_count = 2 ;
+          f.m_task->m_alloc_size = static_cast<int32_t>(alloc_size);
+          f.m_task->m_dep_count = narg ;
+          f.m_task->m_task_type = task_base::Aggregate ;
+
+          // Assign dependences, reference counts were already incremented
+
+          task_base * volatile * const dep =
+            f.m_task->aggregate_dependences();
+
+          for ( int i = 0 ; i < narg ; ++i ) { dep[i] = arg[i].m_task ; }
+
+          Kokkos::memory_fence();
+
+          q->schedule_aggregate( f.m_task );
+          // this when_all may be processed at any moment
+        }
+      }
     }
 
+    return f ;
+  }
+
   template < class F >
   KOKKOS_FUNCTION
-  Future< execution_space >
+  BasicFuture< void, scheduler_type >
   when_all( int narg , F const func )
     {
       using input_type  = decltype( func(0) );
-      using future_type = Future< execution_space > ;
 
       static_assert( is_future< input_type >::value
                    , "Functor must return a Kokkos::Future" );
 
-      future_type f ;
+      future_type<void> f ;
 
       if ( 0 == narg ) return f ;
 
@@ -711,12 +484,16 @@ public:
         // +1 for the future
 
         new( f.m_task ) task_base();
+        //f.m_scheduler = *this;
 
-        f.m_task->m_queue      = m_queue ;
-        f.m_task->m_ref_count  = 2 ;
-        f.m_task->m_alloc_size = alloc_size ;
-        f.m_task->m_dep_count  = narg ;
-        f.m_task->m_task_type  = task_base::Aggregate ;
+        //f.m_task->m_scheduler = &f.m_scheduler;
+        f.m_task->m_queue = m_queue;
+        f.m_task->m_ref_count = 2 ;
+        f.m_task->m_alloc_size = static_cast<int32_t>(alloc_size);
+        f.m_task->m_dep_count = narg ;
+        f.m_task->m_task_type = task_base::Aggregate ;
+        //f.m_task->m_apply = nullptr;
+        //f.m_task->m_destroy = nullptr;
 
         // Assign dependences, reference counts were already incremented
 
@@ -727,9 +504,10 @@ public:
           const input_type arg_f = func(i);
           if ( 0 != arg_f.m_task ) {
 
-            if ( m_queue != static_cast< queue_type * >( arg_f.m_task->m_queue ) ) {
-              Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" );
-            }
+            // Not scheduled, so task scheduler is not yet set
+            //if ( m_queue != static_cast< BasicTaskScheduler const * >( arg_f.m_task->m_scheduler )->m_queue ) {
+            //  Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" );
+            //}
             // Increment reference count to track subsequent assignment.
             Kokkos::atomic_increment( &(arg_f.m_task->m_ref_count) );
             dep[i] = arg_f.m_task ;
@@ -764,9 +542,9 @@ public:
 
   //----------------------------------------
 
-  template< typename S >
+  template<class S, class Q>
   friend
-  void Kokkos::wait( Kokkos::TaskScheduler< S > const & );
+  void wait(Kokkos::BasicTaskScheduler<S, Q> const&);
 
 };
 
@@ -780,84 +558,122 @@ namespace Kokkos {
 //----------------------------------------------------------------------------
 // Construct a TaskTeam execution policy
 
-template< typename T >
-Kokkos::Impl::TaskPolicyData
-  < Kokkos::Impl::TaskBase<void,void,void>::TaskTeam
-  , typename std::conditional< Kokkos::is_future< T >::value , T ,
-    typename Kokkos::Future< typename T::execution_space > >::type
-  >
+template <class T, class Scheduler>
+Impl::TaskPolicyWithPredecessor<
+  Impl::TaskType::TaskTeam,
+  Kokkos::BasicFuture<T, Scheduler>
+>
 KOKKOS_INLINE_FUNCTION
-TaskTeam( T            const & arg
-        , TaskPriority const & arg_priority = TaskPriority::Regular
-        )
+TaskTeam(
+  Kokkos::BasicFuture<T, Scheduler> arg_future,
+  TaskPriority arg_priority = TaskPriority::Regular
+)
 {
-  static_assert( Kokkos::is_future<T>::value ||
-                 Kokkos::is_scheduler<T>::value
-               , "Kokkos TaskTeam argument must be Future or TaskScheduler" );
-
-  return
-    Kokkos::Impl::TaskPolicyData
-      < Kokkos::Impl::TaskBase<void,void,void>::TaskTeam
-      , typename std::conditional< Kokkos::is_future< T >::value , T ,
-        typename Kokkos::Future< typename T::execution_space > >::type
-      >( arg , arg_priority );
+  return { std::move(arg_future), arg_priority };
 }
 
-template< typename E , typename F >
-Kokkos::Impl::
-  TaskPolicyData< Kokkos::Impl::TaskBase<void,void,void>::TaskTeam , F >
+template <class Scheduler>
+Impl::TaskPolicyWithScheduler<
+  Impl::TaskType::TaskTeam, Scheduler
+>
 KOKKOS_INLINE_FUNCTION
-TaskTeam( TaskScheduler<E> const & arg_scheduler
-        , F                const & arg_future
-        , typename std::enable_if< Kokkos::is_future<F>::value ,
-            TaskPriority >::type const & arg_priority = TaskPriority::Regular
-        )
+TaskTeam(
+  Scheduler arg_scheduler,
+  typename std::enable_if<
+    Kokkos::is_scheduler<Scheduler>::value,
+    TaskPriority
+  >::type arg_priority = TaskPriority::Regular
+)
 {
-  return
-    Kokkos::Impl::TaskPolicyData
-      < Kokkos::Impl::TaskBase<void,void,void>::TaskTeam , F >
-        ( arg_scheduler , arg_future , arg_priority );
+  return { std::move(arg_scheduler), arg_priority };
+}
+
+template<
+  class Scheduler,
+  class PredecessorFuture
+>
+Impl::TaskPolicyWithScheduler<
+  Kokkos::Impl::TaskType::TaskTeam,
+  Scheduler,
+  PredecessorFuture
+>
+KOKKOS_INLINE_FUNCTION
+TaskTeam(
+  Scheduler arg_scheduler,
+  PredecessorFuture arg_future,
+  typename std::enable_if<
+    Kokkos::is_scheduler<Scheduler>::value
+      && Kokkos::is_future<PredecessorFuture>::value,
+    TaskPriority
+  >::type arg_priority = TaskPriority::Regular
+)
+{
+  static_assert(
+    std::is_same<typename PredecessorFuture::scheduler_type, Scheduler>::value,
+    "Can't create a task policy from a scheduler and a future from a different scheduler"
+  );
+
+  return { std::move(arg_scheduler), std::move(arg_future), arg_priority };
 }
 
 // Construct a TaskSingle execution policy
 
-template< typename T >
-Kokkos::Impl::TaskPolicyData
-  < Kokkos::Impl::TaskBase<void,void,void>::TaskSingle
-  , typename std::conditional< Kokkos::is_future< T >::value , T ,
-    typename Kokkos::Future< typename T::execution_space > >::type
-  >
+template <class T, class Scheduler>
+Impl::TaskPolicyWithPredecessor<
+  Impl::TaskType::TaskSingle,
+  Kokkos::BasicFuture<T, Scheduler>
+>
 KOKKOS_INLINE_FUNCTION
-TaskSingle( T            const & arg
-          , TaskPriority const & arg_priority = TaskPriority::Regular
-          )
+TaskSingle(
+  Kokkos::BasicFuture<T, Scheduler> arg_future,
+  TaskPriority arg_priority = TaskPriority::Regular
+)
 {
-  static_assert( Kokkos::is_future<T>::value ||
-                 Kokkos::is_scheduler<T>::value
-               , "Kokkos TaskSingle argument must be Future or TaskScheduler" );
-
-  return
-    Kokkos::Impl::TaskPolicyData
-      < Kokkos::Impl::TaskBase<void,void,void>::TaskSingle
-      , typename std::conditional< Kokkos::is_future< T >::value , T ,
-        typename Kokkos::Future< typename T::execution_space > >::type
-      >( arg , arg_priority );
+  return { std::move(arg_future), arg_priority };
 }
 
-template< typename E , typename F >
-Kokkos::Impl::
-  TaskPolicyData< Kokkos::Impl::TaskBase<void,void,void>::TaskSingle , F >
+template <class Scheduler>
+Impl::TaskPolicyWithScheduler<
+  Impl::TaskType::TaskSingle, Scheduler
+>
 KOKKOS_INLINE_FUNCTION
-TaskSingle( TaskScheduler<E> const & arg_scheduler
-          , F                const & arg_future
-          , typename std::enable_if< Kokkos::is_future<F>::value ,
-              TaskPriority >::type const & arg_priority = TaskPriority::Regular
-          )
+TaskSingle(
+  Scheduler arg_scheduler,
+  typename std::enable_if<
+    Kokkos::is_scheduler<Scheduler>::value,
+    TaskPriority
+  >::type arg_priority = TaskPriority::Regular
+)
 {
-  return
-    Kokkos::Impl::TaskPolicyData
-      < Kokkos::Impl::TaskBase<void,void,void>::TaskSingle , F >
-        ( arg_scheduler , arg_future , arg_priority );
+  return { std::move(arg_scheduler), arg_priority };
+}
+
+template<
+  class Scheduler,
+  class PredecessorFuture
+>
+Impl::TaskPolicyWithScheduler<
+  Kokkos::Impl::TaskType::TaskSingle,
+  Scheduler,
+  PredecessorFuture
+>
+KOKKOS_INLINE_FUNCTION
+TaskSingle(
+  Scheduler arg_scheduler,
+  PredecessorFuture arg_future,
+  typename std::enable_if<
+    Kokkos::is_scheduler<Scheduler>::value
+      && Kokkos::is_future<PredecessorFuture>::value,
+    TaskPriority
+  >::type arg_priority = TaskPriority::Regular
+)
+{
+  static_assert(
+    std::is_same<typename PredecessorFuture::scheduler_type, Scheduler>::value,
+    "Can't create a task policy from a scheduler and a future from a different scheduler"
+  );
+
+  return { std::move(arg_scheduler), std::move(arg_future), arg_priority };
 }
 
 //----------------------------------------------------------------------------
@@ -868,34 +684,31 @@ TaskSingle( TaskScheduler<E> const & arg_scheduler
  *  2) With scheduler or dependence
  *  3) High, Normal, or Low priority
  */
-template< int TaskEnum
-        , typename DepFutureType
-        , typename FunctorType >
-Future< typename FunctorType::value_type
-      , typename DepFutureType::execution_space >
-host_spawn( Impl::TaskPolicyData<TaskEnum,DepFutureType> const & arg_policy
-          , FunctorType                                       && arg_functor
-          )
-{
-  using exec_space = typename DepFutureType::execution_space ;
-  using scheduler  = TaskScheduler< exec_space > ;
+template<int TaskEnum, typename Scheduler, typename DepFutureType, typename FunctorType>
+typename Scheduler::template future_type_for_functor<typename std::decay<FunctorType>::type>
+host_spawn(
+  Impl::TaskPolicyWithScheduler<TaskEnum, Scheduler, DepFutureType> arg_policy,
+  FunctorType&& arg_functor
+) {
+  using scheduler_type = Scheduler;
+  using task_type =
+    typename scheduler_type::template runnable_task_type<FunctorType>;
 
-  typedef Impl::TaskBase< exec_space
-                        , typename FunctorType::value_type
-                        , FunctorType
-                        > task_type ;
-
-  static_assert( TaskEnum == task_type::TaskTeam ||
-                 TaskEnum == task_type::TaskSingle
-               , "Kokkos host_spawn requires TaskTeam or TaskSingle" );
+  static_assert(
+    TaskEnum == Impl::TaskType::TaskTeam || TaskEnum == Impl::TaskType::TaskSingle,
+    "Kokkos host_spawn requires TaskTeam or TaskSingle"
+  );
 
   // May be spawning a Cuda task, must use the specialization
   // to query on-device function pointer.
-  typename task_type::function_type const ptr =
-    Kokkos::Impl::TaskQueueSpecialization< exec_space >::
-      template get_function_pointer< task_type >();
+  typename task_type::function_type ptr;
+  typename task_type::destroy_type dtor;
+  Kokkos::Impl::TaskQueueSpecialization< scheduler_type >::
+    template get_function_pointer< task_type >(ptr, dtor);
 
-  return scheduler::spawn( arg_policy , ptr , std::move(arg_functor) );
+  return scheduler_type::spawn(
+    std::move(arg_policy), ptr, dtor, std::forward<FunctorType>(arg_functor)
+  );
 }
 
 /**\brief  A task spawns a task with options
@@ -904,39 +717,38 @@ host_spawn( Impl::TaskPolicyData<TaskEnum,DepFutureType> const & arg_policy
  *  2) With scheduler or dependence
  *  3) High, Normal, or Low priority
  */
-template< int TaskEnum
-        , typename DepFutureType
-        , typename FunctorType >
-Future< typename FunctorType::value_type
-      , typename DepFutureType::execution_space >
+template<int TaskEnum, typename Scheduler, typename DepFutureType, typename FunctorType>
+typename Scheduler::template future_type_for_functor<typename std::decay<FunctorType>::type>
 KOKKOS_INLINE_FUNCTION
-task_spawn( Impl::TaskPolicyData<TaskEnum,DepFutureType> const & arg_policy
-          , FunctorType                                       && arg_functor
-          )
+task_spawn(
+  Impl::TaskPolicyWithScheduler<TaskEnum, Scheduler, DepFutureType> arg_policy,
+  FunctorType&& arg_functor
+)
 {
-  using exec_space = typename DepFutureType::execution_space ;
-  using scheduler  = TaskScheduler< exec_space > ;
+  using scheduler_type = Scheduler;
 
-  typedef Impl::TaskBase< exec_space
-                        , typename FunctorType::value_type
-                        , FunctorType
-                        > task_type ;
+  using task_type =
+    typename scheduler_type::template runnable_task_type<FunctorType>;
 
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) && \
-    defined( KOKKOS_ENABLE_CUDA )
+ #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) && \
+     defined( KOKKOS_ENABLE_CUDA )
 
-  static_assert( ! std::is_same< Kokkos::Cuda , exec_space >::value
-               , "Error calling Kokkos::task_spawn for Cuda space within Host code" );
+   static_assert( ! std::is_same< Kokkos::Cuda , typename Scheduler::execution_space >::value
+                , "Error calling Kokkos::task_spawn for Cuda space within Host code" );
 
-#endif
+ #endif
 
-  static_assert( TaskEnum == task_type::TaskTeam ||
-                 TaskEnum == task_type::TaskSingle
-               , "Kokkos host_spawn requires TaskTeam or TaskSingle" );
+  static_assert(
+    TaskEnum == Impl::TaskType::TaskTeam || TaskEnum == Impl::TaskType::TaskSingle,
+    "Kokkos task_spawn requires TaskTeam or TaskSingle"
+  );
 
   typename task_type::function_type const ptr = task_type::apply ;
+  typename task_type::destroy_type const dtor = task_type::destroy ;
 
-  return scheduler::spawn( arg_policy , ptr , std::move(arg_functor) );
+  return scheduler_type::spawn(std::move(arg_policy), ptr, dtor,
+    std::forward<FunctorType>(arg_functor)
+  );
 }
 
 /**\brief  A task respawns itself with options
@@ -956,36 +768,42 @@ respawn( FunctorType         * arg_self
                  Kokkos::is_scheduler<T>::value
                , "Kokkos respawn argument must be Future or TaskScheduler" );
 
-  TaskScheduler< typename T::execution_space >::
-    respawn( arg_self , arg , arg_priority );
+  T::scheduler_type::respawn(
+    arg_self , arg , arg_priority
+  );
 }
 
 //----------------------------------------------------------------------------
 
-template< typename A1 , typename A2 >
-KOKKOS_INLINE_FUNCTION
-Future< typename Future< A1 , A2 >::execution_space >
-when_all( Future< A1 , A2 > const arg[]
-        , int                     narg
-        )
-{
-  return TaskScheduler< typename Future<A1,A2>::execution_space >::
-    when_all( arg , narg );
-}
+//template<typename ValueType, typename Scheduler>
+//KOKKOS_INLINE_FUNCTION
+//BasicFuture<void, Scheduler>
+//when_all(BasicFuture<ValueType, Scheduler> const arg[], int narg)
+//{
+//  return BasicFuture<void, Scheduler>::scheduler_type::when_all(arg, narg);
+//}
 
 //----------------------------------------------------------------------------
 // Wait for all runnable tasks to complete
 
-template< typename ExecSpace >
+template<class ExecSpace, class QueueType>
 inline
-void wait( TaskScheduler< ExecSpace > const & scheduler )
-{ scheduler.m_queue->execute(); }
+void wait(BasicTaskScheduler<ExecSpace, QueueType> const& scheduler)
+{
+  using scheduler_type = BasicTaskScheduler<ExecSpace, QueueType>;
+  scheduler_type::specialization::execute(scheduler);
+  //scheduler.m_queue->execute();
+}
 
 } // namespace Kokkos
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
+////////////////////////////////////////////////////////////////////////////////
+// END OLD CODE
+////////////////////////////////////////////////////////////////////////////////
+
 #endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
 #endif /* #ifndef KOKKOS_TASKSCHEDULER_HPP */
 
diff --git a/lib/kokkos/core/src/Kokkos_TaskScheduler_fwd.hpp b/lib/kokkos/core/src/Kokkos_TaskScheduler_fwd.hpp
new file mode 100644
index 0000000000..79d502c729
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_TaskScheduler_fwd.hpp
@@ -0,0 +1,249 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TASKSCHEDULER_FWD_HPP
+#define KOKKOS_TASKSCHEDULER_FWD_HPP
+
+//----------------------------------------------------------------------------
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+#include <Kokkos_Core_fwd.hpp>
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+// Forward declarations used in Impl::TaskQueue
+
+template <typename ValueType, typename Scheduler>
+class BasicFuture;
+
+template <class Space, class Queue>
+class SimpleTaskScheduler;
+
+template <class Space, class Queue>
+class BasicTaskScheduler;
+
+template< typename Space >
+struct is_scheduler : public std::false_type {};
+
+template<class Space, class Queue>
+struct is_scheduler<BasicTaskScheduler<Space, Queue>> : public std::true_type {};
+
+template<class Space, class Queue>
+struct is_scheduler<SimpleTaskScheduler<Space, Queue>> : public std::true_type {};
+
+enum class TaskPriority : int {
+  High = 0,
+  Regular = 1,
+  Low = 2
+};
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+template <class Device>
+class MemoryPool;
+
+namespace Impl {
+
+template <class TaskQueueTraits>
+class TaskNode;
+
+class TaskBase;
+
+/*\brief  Implementation data for task data management, access, and execution.
+ *  (Deprecated)
+ *  CRTP Inheritance structure to allow static_cast from the
+ *  task root type and a task's FunctorType.
+ *
+ *    TaskBase< Space , ResultType , FunctorType >
+ *      : TaskBase< Space , ResultType , void >
+ *      , FunctorType
+ *      { ... };
+ *
+ *    TaskBase< Space , ResultType , void >
+ *      : TaskBase< Space , void , void >
+ *      { ... };
+ */
+template< typename Space , typename ResultType , typename FunctorType >
+class Task;
+
+class TaskQueueBase;
+
+template< typename Space, typename MemorySpace>
+class TaskQueue;
+
+template< typename ExecSpace, typename MemorySpace>
+class TaskQueueMultiple;
+
+template<
+  typename ExecSpace, typename MemSpace, typename TaskQueueTraits,
+  class MemoryPool = Kokkos::MemoryPool<Kokkos::Device<ExecSpace, MemSpace>>
+>
+class SingleTaskQueue;
+
+template< typename ExecSpace, typename MemSpace, typename TaskQueueTraits, class MemoryPool>
+class MultipleTaskQueue;
+
+struct TaskQueueTraitsLockBased;
+
+template <size_t CircularBufferSize=64>
+struct TaskQueueTraitsChaseLev;
+
+template< typename ResultType >
+struct TaskResult;
+
+struct TaskSchedulerBase;
+
+template <class ExecSpace>
+struct default_tasking_memory_space_for_execution_space
+{
+  using type = typename ExecSpace::memory_space;
+};
+
+#if defined( KOKKOS_ENABLE_CUDA )
+template <>
+struct default_tasking_memory_space_for_execution_space<Kokkos::Cuda>
+{
+  using type = Kokkos::CudaUVMSpace;
+};
+#endif
+
+template <class ExecSpace>
+using default_tasking_memory_space_for_execution_space_t =
+  typename default_tasking_memory_space_for_execution_space<ExecSpace>::type;
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+template< typename Space >
+using DeprecatedTaskScheduler = BasicTaskScheduler<
+  Space,
+  Impl::TaskQueue<Space, Impl::default_tasking_memory_space_for_execution_space_t<Space>>
+>;
+
+template< typename Space >
+using DeprecatedTaskSchedulerMultiple = BasicTaskScheduler<
+  Space,
+  Impl::TaskQueueMultiple<Space, Impl::default_tasking_memory_space_for_execution_space_t<Space>>
+>;
+
+template< typename Space >
+using TaskScheduler = SimpleTaskScheduler<
+  Space,
+  Impl::SingleTaskQueue<
+    Space,
+    Impl::default_tasking_memory_space_for_execution_space_t<Space>,
+    Impl::TaskQueueTraitsLockBased
+  >
+>;
+
+template< typename Space >
+using TaskSchedulerMultiple = SimpleTaskScheduler<
+  Space,
+  Impl::MultipleTaskQueue<
+    Space,
+    Impl::default_tasking_memory_space_for_execution_space_t<Space>,
+    Impl::TaskQueueTraitsLockBased,
+    Kokkos::MemoryPool<
+      Kokkos::Device<
+        Space,
+        Impl::default_tasking_memory_space_for_execution_space_t<Space>
+      >
+    >
+  >
+>;
+
+template< typename Space >
+using ChaseLevTaskScheduler = SimpleTaskScheduler<
+  Space,
+  Impl::MultipleTaskQueue<
+    Space,
+    Impl::default_tasking_memory_space_for_execution_space_t<Space>,
+    Impl::TaskQueueTraitsChaseLev<>,
+    Kokkos::MemoryPool<
+      Kokkos::Device<
+        Space,
+        Impl::default_tasking_memory_space_for_execution_space_t<Space>
+      >
+    >
+  >
+>;
+
+template<class Space, class QueueType>
+void wait(BasicTaskScheduler<Space, QueueType> const&);
+
+namespace Impl {
+
+struct TaskSchedulerBase { };
+
+class TaskQueueBase { };
+
+template <typename Scheduler, typename EnableIfConstraint=void>
+class TaskQueueSpecializationConstrained { };
+
+template <typename Scheduler>
+struct TaskQueueSpecialization : TaskQueueSpecializationConstrained<Scheduler> { };
+
+template <int, typename>
+struct TaskPolicyData;
+
+
+} // end namespace Impl
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_TASKSCHEDULER_FWD_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_Threads.hpp b/lib/kokkos/core/src/Kokkos_Threads.hpp
index d5e684e4ea..03dab1acaf 100644
--- a/lib/kokkos/core/src/Kokkos_Threads.hpp
+++ b/lib/kokkos/core/src/Kokkos_Threads.hpp
@@ -105,7 +105,13 @@ public:
   /// return asynchronously, before the functor completes.  This
   /// method does not return until all dispatched functors on this
   /// device have completed.
+  static void impl_static_fence();
+
+  #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
   static void fence();
+  #else
+  void fence() const;
+  #endif
 
   /** \brief  Return the maximum amount of concurrency.  */
   static int concurrency();
diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp
index 754a0ab8c0..3fe8e6f067 100644
--- a/lib/kokkos/core/src/Kokkos_View.hpp
+++ b/lib/kokkos/core/src/Kokkos_View.hpp
@@ -74,7 +74,11 @@ template< class DataType , class ArrayLayout
 struct ViewDataAnalysis ;
 
 template< class , class ... >
-class ViewMapping { public: enum { is_assignable = false }; };
+class ViewMapping {
+  public:
+  enum { is_assignable_data_type = false };
+  enum { is_assignable = false };
+};
 
 
 
@@ -97,6 +101,7 @@ std::size_t count_valid_integers(const IntType i0,
 
 }
 
+#ifndef KOKKOS_ENABLE_DEPRECATED_CODE
 KOKKOS_INLINE_FUNCTION
 void runtime_check_rank_device(const size_t dyn_rank,
                         const bool is_void_spec,
@@ -109,8 +114,6 @@ void runtime_check_rank_device(const size_t dyn_rank,
                         const size_t i6,
                         const size_t i7 ){
 
-#ifndef KOKKOS_ENABLE_DEPRECATED_CODE
-
   if ( is_void_spec ) {
     const size_t num_passed_args = count_valid_integers(i0, i1, i2, i3,
         i4, i5, i6, i7);
@@ -121,10 +124,25 @@ void runtime_check_rank_device(const size_t dyn_rank,
 
     }
   }
-#endif
 }
+#else
+KOKKOS_INLINE_FUNCTION
+void runtime_check_rank_device(const size_t ,
+                        const bool ,
+                        const size_t ,
+                        const size_t ,
+                        const size_t ,
+                        const size_t ,
+                        const size_t ,
+                        const size_t ,
+                        const size_t ,
+                        const size_t  ){
+
+}
+#endif
 
 #ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
+#ifndef KOKKOS_ENABLE_DEPRECATED_CODE
 KOKKOS_INLINE_FUNCTION
 void runtime_check_rank_host(const size_t dyn_rank,
                         const bool is_void_spec,
@@ -137,7 +155,6 @@ void runtime_check_rank_host(const size_t dyn_rank,
                         const size_t i6,
                         const size_t i7, const std::string & label ){
 
-#ifndef KOKKOS_ENABLE_DEPRECATED_CODE
 
   if ( is_void_spec ) {
     const size_t num_passed_args = count_valid_integers(i0, i1, i2, i3,
@@ -150,8 +167,20 @@ void runtime_check_rank_host(const size_t dyn_rank,
       Kokkos::abort(message.c_str()) ;
     }
   }
-#endif
 }
+#else
+KOKKOS_INLINE_FUNCTION
+void runtime_check_rank_host(const size_t ,
+                        const bool ,
+                        const size_t ,
+                        const size_t ,
+                        const size_t ,
+                        const size_t ,
+                        const size_t ,
+                        const size_t ,
+                        const size_t ,
+                        const size_t , const std::string &){}
+#endif
 #endif
 
 } /* namespace Impl */
@@ -362,8 +391,8 @@ public:
   typedef typename MemorySpace::size_type  size_type ;
 
   enum { is_hostspace      = std::is_same< MemorySpace , HostSpace >::value };
-  enum { is_managed        = MemoryTraits::Unmanaged    == 0 };
-  enum { is_random_access  = MemoryTraits::RandomAccess == 1 };
+  enum { is_managed        = MemoryTraits::is_unmanaged    == 0 };
+  enum { is_random_access  = MemoryTraits::is_random_access == 1 };
 
   //------------------------------------
 };
@@ -1965,7 +1994,10 @@ public:
 
   template< class RT , class ... RP >
   KOKKOS_INLINE_FUNCTION
-  View( const View<RT,RP...> & rhs )
+  View( const View<RT,RP...> & rhs,
+        typename std::enable_if<Kokkos::Impl::ViewMapping<
+        traits , typename View<RT,RP...>::traits , typename traits::specialize >::is_assignable_data_type>::type* = 0
+     )
     : m_track( rhs.m_track , traits::is_managed )
     , m_map()
     {
@@ -1977,7 +2009,9 @@ public:
 
   template< class RT , class ... RP >
   KOKKOS_INLINE_FUNCTION
-  View & operator = ( const View<RT,RP...> & rhs )
+  typename std::enable_if<Kokkos::Impl::ViewMapping<
+     traits , typename View<RT,RP...>::traits , typename traits::specialize >::is_assignable_data_type,
+     View>::type & operator = ( const View<RT,RP...> & rhs )
     {
       typedef typename View<RT,RP...>::traits  SrcTraits ;
       typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , typename traits::specialize >  Mapping ;
@@ -1994,7 +2028,7 @@ public:
   template< class RT , class ... RP , class Arg0 , class ... Args >
   KOKKOS_INLINE_FUNCTION
   View( const View< RT , RP... > & src_view
-      , const Arg0 & arg0 , Args ... args )
+      , const Arg0 arg0 , Args ... args )
     : m_track( src_view.m_track , traits::is_managed )
     , m_map()
     {
@@ -2077,7 +2111,7 @@ public:
       }
 
       // Copy the input allocation properties with possibly defaulted properties
-      alloc_prop prop( arg_prop );
+      alloc_prop prop_copy( arg_prop );
 
 //------------------------------------------------------------
 #if defined( KOKKOS_ENABLE_CUDA )
@@ -2087,18 +2121,18 @@ public:
       // Fence using the trait's executon space (which will be Kokkos::Cuda)
       // to avoid incomplete type errors from usng Kokkos::Cuda directly.
       if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) {
-        traits::device_type::memory_space::execution_space::fence();
+        typename traits::device_type::memory_space::execution_space().fence();
       }
 #endif
 //------------------------------------------------------------
 
       Kokkos::Impl::SharedAllocationRecord<> *
-        record = m_map.allocate_shared( prop , arg_layout );
+        record = m_map.allocate_shared( prop_copy , arg_layout );
 
 //------------------------------------------------------------
 #if defined( KOKKOS_ENABLE_CUDA )
       if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) {
-        traits::device_type::memory_space::execution_space::fence();
+        typename traits::device_type::memory_space::execution_space().fence();
       }
 #endif
 //------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp b/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp
index 33a0579df5..dd5e29a400 100644
--- a/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp
+++ b/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp
@@ -55,7 +55,7 @@ class WorkGraphExec;
 namespace Kokkos {
 
 template< class ... Properties >
-class WorkGraphPolicy
+class WorkGraphPolicy: public Kokkos::Impl::PolicyTraits<Properties ... >
 {
 public:
 
@@ -64,7 +64,6 @@ public:
   using traits          = Kokkos::Impl::PolicyTraits<Properties ... >;
   using index_type      = typename traits::index_type;
   using member_type     = index_type;
-  using work_tag        = typename traits::work_tag;
   using execution_space = typename traits::execution_space;
   using memory_space    = typename execution_space::memory_space;
   using graph_type      = Kokkos::Crs<index_type,execution_space,void,index_type>;
@@ -217,7 +216,7 @@ public:
       using closure_type = Kokkos::Impl::ParallelFor<self_type, policy_type>;
       const closure_type closure(*this, policy_type(0, m_queue.size()));
       closure.execute();
-      execution_space::fence();
+      execution_space().fence();
     }
 
     { // execute-after counts
@@ -225,7 +224,7 @@ public:
       using closure_type = Kokkos::Impl::ParallelFor<self_type, policy_type>;
       const closure_type closure(*this,policy_type(0,m_graph.entries.size()));
       closure.execute();
-      execution_space::fence();
+      execution_space().fence();
     }
 
     { // Scheduling ready tasks
@@ -233,7 +232,7 @@ public:
       using closure_type = Kokkos::Impl::ParallelFor<self_type, policy_type>;
       const closure_type closure(*this,policy_type(0,m_graph.numRows()));
       closure.execute();
-      execution_space::fence();
+      execution_space().fence();
     }
   }
 };
@@ -256,4 +255,8 @@ public:
 #include "Threads/Kokkos_Threads_WorkGraphPolicy.hpp"
 #endif
 
+#ifdef KOKKOS_ENABLE_HPX
+#include "HPX/Kokkos_HPX_WorkGraphPolicy.hpp"
+#endif
+
 #endif /* #define KOKKOS_WORKGRAPHPOLICY_HPP */
diff --git a/lib/kokkos/core/src/Makefile b/lib/kokkos/core/src/Makefile
index c2dbddf45e..ae8dc17510 100644
--- a/lib/kokkos/core/src/Makefile
+++ b/lib/kokkos/core/src/Makefile
@@ -40,6 +40,10 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
   CONDITIONAL_COPIES += copy-openmp
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1)
+  CONDITIONAL_COPIES += copy-hpx
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1)
   CONDITIONAL_COPIES += copy-rocm
 endif
@@ -91,6 +95,10 @@ copy-openmp: mkdir
 	mkdir -p $(PREFIX)/include/OpenMP
 	$(CP) $(COPY_FLAG) $(KOKKOS_HEADERS_OPENMP) $(PREFIX)/include/OpenMP
 
+copy-hpx: mkdir
+	mkdir -p $(PREFIX)/include/HPX
+	$(CP) $(COPY_FLAG) $(KOKKOS_HEADERS_HPX) $(PREFIX)/include/HPX
+
 copy-rocm: mkdir
 	mkdir -p $(PREFIX)/include/ROCm
 	$(CP) $(COPY_FLAG) $(KOKKOS_HEADERS_ROCM) $(PREFIX)/include/ROCm
diff --git a/lib/kokkos/core/src/Makefile.generate_build_files b/lib/kokkos/core/src/Makefile.generate_build_files
index cc856ee9a3..651b9d5fe9 100644
--- a/lib/kokkos/core/src/Makefile.generate_build_files
+++ b/lib/kokkos/core/src/Makefile.generate_build_files
@@ -84,6 +84,7 @@ generate_build_settings: $(KOKKOS_CONFIG_HEADER) $(KOKKOS_PKGCONFIG)
 	@$(call kokkos_append_var,KOKKOS_HEADERS_IMPL,'STRING "Kokkos headers impl list"')
 	@$(call kokkos_append_var,KOKKOS_HEADERS_CUDA,'STRING "Kokkos headers Cuda list"')
 	@$(call kokkos_append_var,KOKKOS_HEADERS_OPENMP,'STRING "Kokkos headers OpenMP list"')
+	@$(call kokkos_append_var,KOKKOS_HEADERS_HPX,'STRING "Kokkos headers HPX list"')
 	@$(call kokkos_append_var,KOKKOS_HEADERS_ROCM,'STRING "Kokkos headers ROCm list"')
 	@$(call kokkos_append_var,KOKKOS_HEADERS_THREADS,'STRING "Kokkos headers Threads list"')
 	@$(call kokkos_append_var,KOKKOS_HEADERS_QTHREADS,'STRING "Kokkos headers QThreads list"')
@@ -103,11 +104,13 @@ generate_build_settings: $(KOKKOS_CONFIG_HEADER) $(KOKKOS_PKGCONFIG)
 	@$(call kokkos_append_string,"#Internal settings which need to propagated for Kokkos examples")
 	@$(call kokkos_append_var,KOKKOS_INTERNAL_USE_CUDA,'STRING ""')
 	@$(call kokkos_append_var,KOKKOS_INTERNAL_USE_OPENMP,'STRING ""')
+	@$(call kokkos_append_var,KOKKOS_INTERNAL_USE_HPX,'STRING ""')
 	@$(call kokkos_append_var,KOKKOS_INTERNAL_USE_PTHREADS,'STRING ""')
 	@$(call kokkos_append_var,KOKKOS_INTERNAL_USE_SERIAL,'STRING ""')
 	@$(call kokkos_append_var,KOKKOS_INTERNAL_USE_ROCM,'STRING ""')
+	@$(call kokkos_append_var,KOKKOS_INTERNAL_USE_HPX,'STRING ""')
 	@$(call kokkos_append_var,KOKKOS_INTERNAL_USE_QTHREADS,'STRING ""') # Not in original cmake gen
-	@$(call kokkos_append_cmakefile "mark_as_advanced(KOKKOS_HEADERS KOKKOS_SRC KOKKOS_INTERNAL_USE_CUDA KOKKOS_INTERNAL_USE_OPENMP KOKKOS_INTERNAL_USE_PTHREADS KOKKOS_INTERNAL_USE_SERIAL)")
+	@$(call kokkos_append_cmakefile "mark_as_advanced(KOKKOS_HEADERS KOKKOS_SRC KOKKOS_INTERNAL_USE_CUDA KOKKOS_INTERNAL_USE_OPENMP KOKKOS_INTERNAL_USE_HPX KOKKOS_INTERNAL_USE_PTHREADS KOKKOS_INTERNAL_USE_SERIAL)")
 	@$(call kokkos_append_makefile,"")
 	@$(call kokkos_append_makefile,"#Fake kokkos-clean target")
 	@$(call kokkos_append_makefile,"kokkos-clean:")
diff --git a/lib/kokkos/core/src/Makefile.generate_header_lists b/lib/kokkos/core/src/Makefile.generate_header_lists
index cd308bf8f4..afbefb3806 100644
--- a/lib/kokkos/core/src/Makefile.generate_header_lists
+++ b/lib/kokkos/core/src/Makefile.generate_header_lists
@@ -22,6 +22,10 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
   KOKKOS_HEADERS_OPENMP += $(wildcard $(KOKKOS_PATH)/core/src/OpenMP/*.hpp)
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1)
+  KOKKOS_HEADERS_HPX += $(wildcard $(KOKKOS_PATH)/core/src/HPX/*.hpp)
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1)
   KOKKOS_HEADERS_ROCM += $(wildcard $(KOKKOS_PATH)/core/src/ROCm/*.hpp)
 endif
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
index e57b61d7cb..1946c10741 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
@@ -472,6 +472,10 @@ int OpenMP::concurrency() {
   return Impl::g_openmp_hardware_max_threads;
 }
 
+#ifndef KOKKOS_ENABLE_DEPRECATED_CODE
+void OpenMP::fence() const {}
+#endif
+
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
 
 void OpenMP::initialize( int thread_count , int, int )
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
index 43fa7888cf..5178199ac2 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
@@ -184,8 +184,13 @@ int OpenMP::impl_thread_pool_rank() noexcept
 #endif
 }
 
+inline
+void OpenMP::impl_static_fence( OpenMP const& instance ) noexcept {}
+
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
 inline
 void OpenMP::fence( OpenMP const& instance ) noexcept {}
+#endif
 
 inline
 bool OpenMP::is_asynchronous( OpenMP const& instance ) noexcept
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
index e0bb572a3b..ae6b49f650 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
@@ -128,11 +128,10 @@ public:
       OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_for");
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
-      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(OpenMP::thread_pool_size())
 #else
-      const int pool_size = OpenMP::impl_thread_pool_size();
+      #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size())
 #endif
-      #pragma omp parallel num_threads(pool_size)
       {
         HostThreadTeamData & data = *(m_instance->get_thread_data());
 
@@ -228,11 +227,10 @@ public:
       OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_for");
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
-      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(OpenMP::thread_pool_size())
 #else
-      const int pool_size = OpenMP::impl_thread_pool_size();
+      #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size())
 #endif
-      #pragma omp parallel num_threads(pool_size)
       {
         HostThreadTeamData & data = *(m_instance->get_thread_data());
 
@@ -703,11 +701,10 @@ public:
                                     );
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
-      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(OpenMP::thread_pool_size())
 #else
-      const int pool_size = OpenMP::impl_thread_pool_size();
+      #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size())
 #endif
-      #pragma omp parallel num_threads(pool_size)
       {
         HostThreadTeamData & data = *(m_instance->get_thread_data());
 
@@ -840,11 +837,10 @@ public:
                                     );
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
-      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(OpenMP::thread_pool_size())
 #else
-      const int pool_size = OpenMP::impl_thread_pool_size();
+      #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size())
 #endif
-      #pragma omp parallel num_threads(pool_size)
       {
         HostThreadTeamData & data = *(m_instance->get_thread_data());
 
@@ -1005,11 +1001,10 @@ public:
                                     , thread_local_size );
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
-      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(OpenMP::thread_pool_size())
 #else
-      const int pool_size = OpenMP::impl_thread_pool_size();
+      #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size())
 #endif
-      #pragma omp parallel num_threads(pool_size)
       {
         HostThreadTeamData & data = *(m_instance->get_thread_data());
 
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
index 2f2c768460..3b1c187c6d 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
@@ -48,6 +48,8 @@
 
 #include <impl/Kokkos_TaskQueue_impl.hpp>
 #include <impl/Kokkos_HostThreadTeam.hpp>
+#include <OpenMP/Kokkos_OpenMP_Task.hpp>
+#include <cassert>
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -55,200 +57,44 @@
 namespace Kokkos {
 namespace Impl {
 
-template class TaskQueue< Kokkos::OpenMP > ;
+template class TaskQueue< Kokkos::OpenMP, typename Kokkos::OpenMP::memory_space > ;
 
-class HostThreadTeamDataSingleton : private HostThreadTeamData {
-private:
-
-  HostThreadTeamDataSingleton() : HostThreadTeamData()
-    {
-      Kokkos::OpenMP::memory_space space ;
-      const size_t num_pool_reduce_bytes  =   32 ;
-      const size_t num_team_reduce_bytes  =   32 ;
-      const size_t num_team_shared_bytes  = 1024 ;
-      const size_t num_thread_local_bytes = 1024 ;
-      const size_t alloc_bytes =
-        HostThreadTeamData::scratch_size( num_pool_reduce_bytes
-                                        , num_team_reduce_bytes
-                                        , num_team_shared_bytes
-                                        , num_thread_local_bytes );
-
-      HostThreadTeamData::scratch_assign
-        ( space.allocate( alloc_bytes )
-        , alloc_bytes
-        , num_pool_reduce_bytes
-        , num_team_reduce_bytes
-        , num_team_shared_bytes
-        , num_thread_local_bytes );
-    }
-
-  ~HostThreadTeamDataSingleton()
-    {
-      Kokkos::OpenMP::memory_space space ;
-      space.deallocate( HostThreadTeamData::scratch_buffer()
-                      , HostThreadTeamData::scratch_bytes() );
-    }
-
-public:
-
-  static HostThreadTeamData & singleton()
-    {
-      static HostThreadTeamDataSingleton s ;
-      return s ;
-    }
-};
-
-//----------------------------------------------------------------------------
-
-void TaskQueueSpecialization< Kokkos::OpenMP >::execute
-  ( TaskQueue< Kokkos::OpenMP > * const queue )
+HostThreadTeamData& HostThreadTeamDataSingleton::singleton()
 {
-  using task_root_type  = TaskBase< void , void , void > ;
-  using Member          = Impl::HostThreadTeamMember< execution_space > ;
-
-  static task_root_type * const end =
-    (task_root_type *) task_root_type::EndTag ;
-
-
-  HostThreadTeamData & team_data_single =
-    HostThreadTeamDataSingleton::singleton();
-
-  Impl::OpenMPExec * instance = t_openmp_instance;
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
-  const int pool_size = OpenMP::thread_pool_size();
-#else
-  const int pool_size = OpenMP::impl_thread_pool_size();
-#endif
-
-  const int team_size = 1;  // Threads per core
-  instance->resize_thread_data( 0 /* global reduce buffer */
-                              , 512 * team_size /* team reduce buffer */
-                              , 0 /* team shared buffer */
-                              , 0 /* thread local buffer */
-                              );
-
-  #pragma omp parallel num_threads(pool_size)
-  {
-    Impl::HostThreadTeamData & self = *(instance->get_thread_data());
-
-    // Organizing threads into a team performs a barrier across the
-    // entire pool to insure proper initialization of the team
-    // rendezvous mechanism before a team rendezvous can be performed.
-
-    if ( self.organize_team( team_size ) ) {
-
-      Member single_exec( team_data_single );
-      Member team_exec( self );
-
-      // Loop until all queues are empty and no tasks in flight
-
-      task_root_type * task = 0 ;
-
-      do {
-        // Each team lead attempts to acquire either a thread team task
-        // or a single thread task for the team.
-
-        if ( 0 == team_exec.team_rank() ) {
-
-          bool leader_loop = false ;
-
-          do {
-
-            if ( 0 != task && end != task ) {
-              // team member #0 completes the previously executed task,
-              // completion may delete the task
-              queue->complete( task );
-            }
-
-            // If 0 == m_ready_count then set task = 0
-
-            task = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ;
-
-            // Attempt to acquire a task
-            // Loop by priority and then type
-            for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) {
-              for ( int j = 0 ; j < 2 && end == task ; ++j ) {
-                task = queue_type::pop_ready_task( & queue->m_ready[i][j] );
-              }
-            }
-
-            // If still tasks are still executing
-            // and no task could be acquired
-            // then continue this leader loop
-            leader_loop = end == task ;
-
-            if ( ( ! leader_loop ) &&
-                 ( 0 != task ) &&
-                 ( task_root_type::TaskSingle == task->m_task_type ) ) {
-
-              // if a single thread task then execute now
-
-              (*task->m_apply)( task , & single_exec );
-
-              leader_loop = true ;
-            }
-          } while ( leader_loop );
-        }
-
-        // Team lead either found 0 == m_ready_count or a team task
-        // Team lead broadcast acquired task:
-
-        team_exec.team_broadcast( task , 0);
-
-        if ( 0 != task ) { // Thread Team Task
-
-          (*task->m_apply)( task , & team_exec );
-
-          // The m_apply function performs a barrier
-        }
-      } while( 0 != task );
-    }
-    self.disband_team();
-  }
+  static HostThreadTeamDataSingleton s;
+  return s;
 }
 
-void TaskQueueSpecialization< Kokkos::OpenMP >::
-  iff_single_thread_recursive_execute
-    ( TaskQueue< Kokkos::OpenMP > * const queue )
+HostThreadTeamDataSingleton::HostThreadTeamDataSingleton()
+  : HostThreadTeamData()
 {
-  using task_root_type  = TaskBase< void , void , void > ;
-  using Member          = Impl::HostThreadTeamMember< execution_space > ;
+  Kokkos::OpenMP::memory_space space ;
+  const size_t num_pool_reduce_bytes  =   32 ;
+  const size_t num_team_reduce_bytes  =   32 ;
+  const size_t num_team_shared_bytes  = 1024 ;
+  const size_t num_thread_local_bytes = 1024 ;
+  const size_t alloc_bytes =
+    HostThreadTeamData::scratch_size( num_pool_reduce_bytes
+      , num_team_reduce_bytes
+      , num_team_shared_bytes
+      , num_thread_local_bytes );
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
-  if ( 1 == OpenMP::thread_pool_size() )
-#else
-  if ( 1 == OpenMP::impl_thread_pool_size() )
-#endif
-  {
+  HostThreadTeamData::scratch_assign
+    ( space.allocate( alloc_bytes )
+      , alloc_bytes
+      , num_pool_reduce_bytes
+      , num_team_reduce_bytes
+      , num_team_shared_bytes
+      , num_thread_local_bytes );
+}
 
-    task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
-
-    HostThreadTeamData & team_data_single =
-      HostThreadTeamDataSingleton::singleton();
-
-    Member single_exec( team_data_single );
-
-    task_root_type * task = end ;
-
-    do {
-
-      task = end ;
-
-      // Loop by priority and then type
-      for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) {
-        for ( int j = 0 ; j < 2 && end == task ; ++j ) {
-          task = queue_type::pop_ready_task( & queue->m_ready[i][j] );
-        }
-      }
-
-      if ( end == task ) break ;
-
-      (*task->m_apply)( task , & single_exec );
-
-      queue->complete( task );
-
-    } while(1);
-  }
+HostThreadTeamDataSingleton::~HostThreadTeamDataSingleton()
+{
+  Kokkos::OpenMP::memory_space space ;
+  space.deallocate(
+    HostThreadTeamData::scratch_buffer(),
+    static_cast<size_t>(HostThreadTeamData::scratch_bytes())
+  );
 }
 
 }} /* namespace Kokkos::Impl */
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp
index b99c149b06..4029c015b3 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp
@@ -47,38 +47,388 @@
 #include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_OPENMP ) && defined( KOKKOS_ENABLE_TASKDAG )
 
+#include <Kokkos_TaskScheduler_fwd.hpp>
+
+#include <impl/Kokkos_HostThreadTeam.hpp>
+#include <Kokkos_OpenMP.hpp>
+
+#include <type_traits>
+#include <cassert>
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
 namespace Impl {
 
-template<>
-class TaskQueueSpecialization< Kokkos::OpenMP >
+class HostThreadTeamDataSingleton : private HostThreadTeamData {
+private:
+
+  HostThreadTeamDataSingleton();
+  ~HostThreadTeamDataSingleton();
+
+public:
+
+  static HostThreadTeamData & singleton();
+
+};
+
+// Hack this as a partial specialization for now
+// TODO @tasking @cleanup DSH Make this the general class template and make the old code the partial specialization
+template <class QueueType>
+class TaskQueueSpecialization<
+  SimpleTaskScheduler<Kokkos::OpenMP, QueueType>
+>
 {
 public:
 
-  using execution_space = Kokkos::OpenMP ;
-  using queue_type      = Kokkos::Impl::TaskQueue< execution_space > ;
-  using task_base_type  = Kokkos::Impl::TaskBase< void , void , void > ;
-  using member_type     = Kokkos::Impl::HostThreadTeamMember< execution_space > ;
+  using execution_space = Kokkos::OpenMP;
+  using scheduler_type = SimpleTaskScheduler<Kokkos::OpenMP, QueueType>;
+  using member_type = TaskTeamMemberAdapter<
+    Kokkos::Impl::HostThreadTeamMember<execution_space>,
+    scheduler_type
+  >;
+  using memory_space = Kokkos::HostSpace;
 
-  // Must specify memory space
-  using memory_space = Kokkos::HostSpace ;
-
-  static
-  void iff_single_thread_recursive_execute( queue_type * const );
+  enum : int { max_league_size = HostThreadTeamData::max_pool_members };
 
   // Must provide task queue execution function
-  static void execute( queue_type * const );
+  static void execute(scheduler_type const& scheduler)
+  {
+    using task_base_type = typename scheduler_type::task_base_type;
 
-  template< typename TaskType >
-  static
-  typename TaskType::function_type
-  get_function_pointer() { return TaskType::apply ; }
+    // Unused; ChaseLev queue still needs worker ID even in single case (so we need to use
+    // the thread data from inside of the parallel region.  Team size is fixed at 1 for now
+    // anyway
+    //HostThreadTeamData& team_data_single = HostThreadTeamDataSingleton::singleton();
+
+    // TODO @tasking @generalization DSH use scheduler.get_execution_space().impl() (or something like that) instead of the thread-local variable
+    Impl::OpenMPExec* instance = t_openmp_instance;
+    const int pool_size = get_max_team_count(scheduler.get_execution_space());
+
+    // TODO @tasking @new_feature DSH allow team sizes other than 1
+    const int team_size = 1;  // Threads per core
+    instance->resize_thread_data(
+      0, /* global reduce buffer */
+      512 * team_size, /* team reduce buffer */
+      0, /* team shared buffer */
+      0 /* thread local buffer */
+    );
+    assert(pool_size % team_size == 0);
+
+    auto& queue = scheduler.queue();
+
+    //queue.initialize_team_queues(pool_size / team_size);
+
+    #pragma omp parallel num_threads(pool_size)
+    {
+      Impl::HostThreadTeamData & self = *(instance->get_thread_data());
+
+      // Organizing threads into a team performs a barrier across the
+      // entire pool to insure proper initialization of the team
+      // rendezvous mechanism before a team rendezvous can be performed.
+
+      // organize_team() returns true if this is an active team member
+      if(self.organize_team(team_size)) {
+
+        member_type single_exec(scheduler, self);
+        member_type team_exec(scheduler, self);
+
+        auto& team_scheduler = team_exec.scheduler();
+
+        auto current_task = OptionalRef<task_base_type>(nullptr);
+
+        while(not queue.is_done()) {
+
+          // Each team lead attempts to acquire either a thread team task
+          // or a single thread task for the team.
+          if(team_exec.team_rank() == 0) {
+
+            // loop while both:
+            //   - the queue is not done
+            //   - the most recently popped task is a single task or empty
+            while(not queue.is_done()) {
+
+              current_task = queue.pop_ready_task(team_scheduler.team_scheduler_info());
+
+              if(current_task) {
+
+                if(current_task->is_team_runnable()) {
+                  // break out of the team leader loop to run the team task
+                  break;
+                }
+                else {
+                  KOKKOS_ASSERT(current_task->is_single_runnable());
+                  current_task->as_runnable_task().run(single_exec);
+                  // Respawns are handled in the complete function
+                  queue.complete(
+                    (*std::move(current_task)).as_runnable_task(),
+                    team_scheduler.team_scheduler_info()
+                  );
+                }
+
+              } // end if current_task is not null
+
+              current_task = nullptr;
+
+            } // end team leader loop
+
+          }
+
+          // Otherwise, make sure everyone in the team has the same task
+          team_exec.team_broadcast(current_task, 0);
+
+          if(current_task) {
+            KOKKOS_ASSERT(current_task->is_team_runnable());
+            current_task->as_runnable_task().run(team_exec);
+
+            if(team_exec.team_rank() == 0) {
+              // Respawns are handled in the complete function
+              queue.complete(
+                (*std::move(current_task)).as_runnable_task(),
+                team_scheduler.team_scheduler_info()
+              );
+            }
+
+          }
+
+        }
+      }
+      self.disband_team();
+    } // end pragma omp parallel
+  }
+
+  static uint32_t
+  get_max_team_count(execution_space const& espace) {
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
+    return static_cast<uint32_t>(espace.thread_pool_size());
+#else
+    return static_cast<uint32_t>(espace.impl_thread_pool_size());
+#endif
+  }
+
+  // TODO @tasking @optimization DSH specialize this for trivially destructible types
+  template <typename TaskType>
+  static void
+  get_function_pointer(
+    typename TaskType::function_type& ptr,
+    typename TaskType::destroy_type& dtor
+  ) {
+    ptr = TaskType::apply;
+    dtor = TaskType::destroy;
+  }
 };
 
-extern template class TaskQueue< Kokkos::OpenMP > ;
+
+template<class Scheduler>
+class TaskQueueSpecializationConstrained<
+  Scheduler,
+  typename std::enable_if<
+    std::is_same<typename Scheduler::execution_space, Kokkos::OpenMP>::value
+  >::type
+>
+{
+public:
+
+  using execution_space = Kokkos::OpenMP;
+  using scheduler_type = Scheduler;
+  using member_type = TaskTeamMemberAdapter<
+    Kokkos::Impl::HostThreadTeamMember<execution_space>,
+    scheduler_type
+  >;
+  using memory_space = Kokkos::HostSpace ;
+
+  enum : int { max_league_size = HostThreadTeamData::max_pool_members };
+
+  static
+  void iff_single_thread_recursive_execute( scheduler_type const& scheduler ) {
+    using task_base_type = typename scheduler_type::task_base;
+    using queue_type = typename scheduler_type::queue_type;
+
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
+    if ( 1 == OpenMP::thread_pool_size() )
+#else
+    if ( 1 == OpenMP::impl_thread_pool_size() )
+#endif
+    {
+
+      task_base_type * const end = (task_base_type *) task_base_type::EndTag ;
+
+      HostThreadTeamData & team_data_single =
+        HostThreadTeamDataSingleton::singleton();
+
+      member_type single_exec( scheduler, team_data_single );
+
+      task_base_type * task = end ;
+
+      do {
+
+        task = end ;
+
+        // Loop by priority and then type
+        for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) {
+          for ( int j = 0 ; j < 2 && end == task ; ++j ) {
+            task = queue_type::pop_ready_task( & scheduler.m_queue->m_ready[i][j] );
+          }
+        }
+
+        if ( end == task ) break ;
+
+        (*task->m_apply)( task , & single_exec );
+
+        scheduler.m_queue->complete( task );
+
+      } while(1);
+    }
+
+  }
+
+  // Must provide task queue execution function
+  static void execute(scheduler_type const& scheduler)
+  {
+    using task_base_type = typename scheduler_type::task_base;
+    using queue_type = typename scheduler_type::queue_type;
+
+    static task_base_type * const end =
+      (task_base_type *) task_base_type::EndTag ;
+
+    constexpr task_base_type* no_more_tasks_sentinel = nullptr;
+
+
+    HostThreadTeamData & team_data_single =
+      HostThreadTeamDataSingleton::singleton();
+
+    Impl::OpenMPExec * instance = t_openmp_instance;
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
+    const int pool_size = OpenMP::thread_pool_size();
+#else
+    const int pool_size = OpenMP::impl_thread_pool_size();
+#endif
+
+    const int team_size = 1;  // Threads per core
+    instance->resize_thread_data( 0 /* global reduce buffer */
+      , 512 * team_size /* team reduce buffer */
+      , 0 /* team shared buffer */
+      , 0 /* thread local buffer */
+    );
+    assert(pool_size % team_size == 0);
+    auto& queue = scheduler.queue();
+    queue.initialize_team_queues(pool_size / team_size);
+
+#pragma omp parallel num_threads(pool_size)
+    {
+      Impl::HostThreadTeamData & self = *(instance->get_thread_data());
+
+      // Organizing threads into a team performs a barrier across the
+      // entire pool to insure proper initialization of the team
+      // rendezvous mechanism before a team rendezvous can be performed.
+
+      // organize_team() returns true if this is an active team member
+      if ( self.organize_team( team_size ) ) {
+
+        member_type single_exec(scheduler, team_data_single);
+        member_type team_exec(scheduler, self);
+
+        auto& team_queue = team_exec.scheduler().queue();
+
+        // Loop until all queues are empty and no tasks in flight
+
+        task_base_type * task = no_more_tasks_sentinel;
+
+
+        do {
+          // Each team lead attempts to acquire either a thread team task
+          // or a single thread task for the team.
+
+          if ( 0 == team_exec.team_rank() ) {
+
+            bool leader_loop = false ;
+
+            do {
+
+              if ( task != no_more_tasks_sentinel && task != end ) {
+                // team member #0 completes the previously executed task,
+                // completion may delete the task
+                team_queue.complete( task );
+              }
+
+              // If 0 == m_ready_count then set task = 0
+
+              if( *((volatile int *) & team_queue.m_ready_count) > 0 ) {
+                task = end;
+                // Attempt to acquire a task
+                // Loop by priority and then type
+                for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) {
+                  for ( int j = 0 ; j < 2 && end == task ; ++j ) {
+                    task = queue_type::pop_ready_task( & team_queue.m_ready[i][j] );
+                  }
+                }
+              }
+              else {
+                // returns nullptr if and only if all other queues have a ready
+                // count of 0 also. Otherwise, returns a task from another queue
+                // or `end` if one couldn't be popped
+                task = team_queue.attempt_to_steal_task();
+                #if 0
+                if(task != no_more_tasks_sentinel && task != end) {
+                  std::printf("task stolen on rank %d\n", team_exec.league_rank());
+                }
+                #endif
+              }
+
+              // If still tasks are still executing
+              // and no task could be acquired
+              // then continue this leader loop
+              if(task == end) {
+                // this means that the ready task count was not zero, but we
+                // couldn't pop a task (because, for instance, someone else
+                // got there before us
+                leader_loop = true;
+              }
+              else if ( ( task != no_more_tasks_sentinel ) &&
+                ( task_base_type::TaskSingle == task->m_task_type ) ) {
+
+                // if a single thread task then execute now
+
+                (*task->m_apply)(task, &single_exec);
+
+                leader_loop = true;
+              }
+              else {
+                leader_loop = false;
+              }
+            } while ( leader_loop );
+          }
+
+          // Team lead either found 0 == m_ready_count or a team task
+          // Team lead broadcast acquired task:
+
+          team_exec.team_broadcast( task , 0);
+
+          if ( task != no_more_tasks_sentinel ) { // Thread Team Task
+
+            (*task->m_apply)( task , & team_exec );
+
+            // The m_apply function performs a barrier
+          }
+        } while( task != no_more_tasks_sentinel );
+      }
+      self.disband_team();
+    } // end pragma omp parallel
+  }
+
+  template< typename TaskType >
+  static void
+  get_function_pointer(
+    typename TaskType::function_type& ptr,
+    typename TaskType::destroy_type& dtor
+  ) { 
+    ptr = TaskType::apply;
+    dtor = TaskType::destroy;
+  }
+};
+
+extern template class TaskQueue< Kokkos::OpenMP, typename Kokkos::OpenMP::memory_space > ;
 
 }} /* namespace Kokkos::Impl */
 
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp
index e8fbc467e0..38b062bdc0 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp
@@ -74,6 +74,21 @@ public:
     return *this;
   }
 
+  template<class ExecSpace, class ... OtherProperties >
+  friend class TeamPolicyInternal;
+
+  template< class ... OtherProperties >
+  TeamPolicyInternal(const TeamPolicyInternal<Kokkos::OpenMP,OtherProperties...>& p) {
+    m_league_size = p.m_league_size;
+    m_team_size = p.m_team_size;
+    m_team_alloc = p.m_team_alloc;
+    m_team_iter = p.m_team_iter;
+    m_team_scratch_size[0] = p.m_team_scratch_size[0];
+    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
+    m_team_scratch_size[1] = p.m_team_scratch_size[1];
+    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
+    m_chunk_size = p.m_chunk_size;
+  }
   //----------------------------------------
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
@@ -208,7 +223,7 @@ public:
   }
 
   /** \brief  Specify league size, request team size */
-  TeamPolicyInternal( typename traits::execution_space &
+  TeamPolicyInternal( const typename traits::execution_space &
             , int league_size_request
             , int team_size_request
             , int /* vector_length_request */ = 1 )
@@ -217,14 +232,18 @@ public:
             , m_chunk_size(0)
     { init( league_size_request , team_size_request ); }
 
-  TeamPolicyInternal( typename traits::execution_space &
+  TeamPolicyInternal( const typename traits::execution_space &
             , int league_size_request
             , const Kokkos::AUTO_t & /* team_size_request */
             , int /* vector_length_request */ = 1)
             : m_team_scratch_size { 0 , 0 }
             , m_thread_scratch_size { 0 , 0 }
             , m_chunk_size(0)
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
     { init( league_size_request , traits::execution_space::thread_pool_size(2) ); }
+#else
+    { init( league_size_request , traits::execution_space::impl_thread_pool_size(2) ); }
+#endif
 
   TeamPolicyInternal( int league_size_request
             , int team_size_request
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp
index 879d5d2d24..0742575cb8 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp
@@ -76,11 +76,10 @@ public:
   void execute()
   {
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
-    const int pool_size = OpenMP::thread_pool_size();
+    #pragma omp parallel num_threads(OpenMP::thread_pool_size())
 #else
-    const int pool_size = OpenMP::impl_thread_pool_size();
+    #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size())
 #endif
-    #pragma omp parallel num_threads(pool_size)
     {
       // Spin until COMPLETED_TOKEN.
       // END_TOKEN indicates no work is currently available.
diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp
index fc31a91b22..c93a88606d 100644
--- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp
+++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp
@@ -697,13 +697,13 @@ namespace Impl {
     const iType increment;
 
     inline
-    TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const iType& count):
+    TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, iType count):
       start( thread_.team_rank() ),
       end( count ),
       increment( thread_.team_size() )
     {}
     inline
-    TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const iType& begin_, const iType& end_):
+    TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, iType begin_, iType end_):
       start( begin_+thread_.team_rank() ),
       end( end_ ),
       increment( thread_.team_size() )
@@ -718,13 +718,13 @@ namespace Impl {
     const index_type increment;
 
     inline
-    ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const index_type& count):
+    ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, index_type count):
       start( thread_.m_vector_lane ),
       end( count ),
       increment( thread_.m_vector_length )
     {}
     inline
-    ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const index_type& begin_, const index_type& end_):
+    ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, index_type begin_, index_type end_):
       start( begin_+thread_.m_vector_lane ),
       end( end_ ),
       increment( thread_.m_vector_length )
@@ -734,28 +734,28 @@ namespace Impl {
   template<typename iType>
   KOKKOS_INLINE_FUNCTION
   Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>
-    TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& count) {
+    TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, iType count) {
     return Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>(thread,count);
   }
   
   template<typename iType>
   KOKKOS_INLINE_FUNCTION
   Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>
-    TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& begin, const iType& end) {
+    TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, iType begin, iType end) {
     return Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>(thread,begin,end);
   }
 
   template<typename iType>
   KOKKOS_INLINE_FUNCTION
   Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >
-    ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& count) {
+    ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, iType count) {
     return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >(thread,count);
   }
 
   template<typename iType>
   KOKKOS_INLINE_FUNCTION
   Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>
-    ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& begin, const iType& end) {
+    ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, iType begin, iType end) {
     return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>(thread,begin,end);
   }
 
diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp
index 5ad90436af..7b1b63befe 100644
--- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp
+++ b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp
@@ -51,7 +51,6 @@
 
 #include <Kokkos_Parallel.hpp>
 
-#include <impl/Kokkos_StaticAssert.hpp>
 #include <impl/Kokkos_FunctorAdapter.hpp>
 
 #include <Qthreads/Kokkos_QthreadsExec.hpp>
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp
index 205e6a2955..3e81883278 100644
--- a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp
@@ -227,7 +227,7 @@ struct ROCmParallelLaunch< DriverType
 
 //#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
 //      ROCM_SAFE_CALL( rocmGetLastError() );
-//      Kokkos::ROCm::fence();
+//      Kokkos::ROCm().fence();
 //#endif
     }
   }
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp
index edd1c12e45..48654555b2 100644
--- a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp
@@ -86,6 +86,21 @@ public:
     return *this;
   }
 
+  template<class ExecSpace, class ... OtherProperties >
+  friend class TeamPolicyInternal;
+
+  template< class ... OtherProperties >
+  TeamPolicyInternal(const TeamPolicyInternal<Kokkos::Experimental::ROCm,OtherProperties...>& p) {
+    m_league_size = p.m_league_size;
+    m_team_size = p.m_team_size;
+    m_vector_length = p.m_vector_length;
+    m_team_scratch_size[0] = p.m_team_scratch_size[0];
+    m_team_scratch_size[1] = p.m_team_scratch_size[1];
+    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
+    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
+    m_chunk_size = p.m_chunk_size;
+  }
+
   TeamPolicyInternal()
     : m_league_size( 0 )
     , m_team_size( 0 )
@@ -1099,7 +1114,7 @@ public:
 
       ROCmParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
 
-      ROCM::fence();
+      ROCM().fence();
 
       if ( m_result_ptr ) {
           const int size = ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer)  );
@@ -1494,14 +1509,14 @@ namespace Kokkos {
 template<typename iType>
 KOKKOS_INLINE_FUNCTION
 Impl::TeamThreadRangeBoundariesStruct<iType,Impl::ROCmTeamMember>
-  TeamThreadRange(const Impl::ROCmTeamMember& thread, const iType& count) {
+  TeamThreadRange(const Impl::ROCmTeamMember& thread, iType count) {
   return Impl::TeamThreadRangeBoundariesStruct<iType,Impl::ROCmTeamMember>(thread,count);
 }
 
 template<typename iType1,typename iType2>
 KOKKOS_INLINE_FUNCTION
 Impl::TeamThreadRangeBoundariesStruct<typename std::common_type< iType1, iType2 >::type,Impl::ROCmTeamMember>
-  TeamThreadRange(const Impl::ROCmTeamMember& thread, const iType1& begin, const iType2& end) {
+  TeamThreadRange(const Impl::ROCmTeamMember& thread, iType1 begin, iType2 end) {
   typedef typename std::common_type< iType1, iType2 >::type iType;
   return Impl::TeamThreadRangeBoundariesStruct<iType,Impl::ROCmTeamMember>(thread,begin,end);
 }
@@ -1509,14 +1524,14 @@ Impl::TeamThreadRangeBoundariesStruct<typename std::common_type< iType1, iType2
 template<typename iType>
 KOKKOS_INLINE_FUNCTION
 Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::ROCmTeamMember >
-  ThreadVectorRange(const Impl::ROCmTeamMember& thread, const iType& count) {
+  ThreadVectorRange(const Impl::ROCmTeamMember& thread, iType count) {
   return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::ROCmTeamMember >(thread,count);
 }
 
 template<typename iType>
 KOKKOS_INLINE_FUNCTION
 Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::ROCmTeamMember >
-  ThreadVectorRange(const Impl::ROCmTeamMember& thread, const iType& arg_begin, const iType& arg_end) {
+  ThreadVectorRange(const Impl::ROCmTeamMember& thread, iType arg_begin, iType arg_end) {
   return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::ROCmTeamMember >(thread,arg_begin,arg_end);
 }
 
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
index 559d6f2fcb..347778f289 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
@@ -804,6 +804,10 @@ int Threads::concurrency() {
   return impl_thread_pool_size(0);
 #endif
 }
+#ifndef KOKKOS_ENABLE_DEPRECATED_CODE
+void Threads::fence() const
+{ Impl::ThreadsExec::fence() ; }
+#endif
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
 Threads & Threads::instance(int)
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
index 61d7667d58..7af9d9e065 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
@@ -649,8 +649,12 @@ inline bool Threads::wake()
 { return Impl::ThreadsExec::wake() ; }
 #endif
 
+inline void Threads::impl_static_fence()
+{ Impl::ThreadsExec::fence() ; }
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
 inline void Threads::fence()
 { Impl::ThreadsExec::fence() ; }
+#endif
 
 } /* namespace Kokkos */
 
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp
index e88abdba50..9d6c0fa8cf 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp
@@ -72,9 +72,12 @@ private:
 
   enum { TEAM_REDUCE_SIZE = 512 };
 
+public:
   typedef Kokkos::Threads execution_space ;
-  typedef execution_space::scratch_memory_space space ;
+  typedef execution_space::scratch_memory_space scratch_memory_space ;
 
+private:
+  typedef execution_space::scratch_memory_space space ;
   ThreadsExec * const   m_exec ;
   ThreadsExec * const * m_team_base ; ///< Base for team fan-in
   space                 m_team_shared ;
@@ -228,14 +231,20 @@ public:
     }
 #endif
 
+    template< typename ReducerType >
+    KOKKOS_INLINE_FUNCTION
+    typename std::enable_if< is_reducer< ReducerType >::value >::type
+    team_reduce( ReducerType const & reducer ) const noexcept
+    { team_reduce(reducer,reducer.reference()); }
+
     template< typename ReducerType >
     KOKKOS_INLINE_FUNCTION
     typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type
   #if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-    team_reduce( const ReducerType & ) const
+    team_reduce( const ReducerType &, const typename ReducerType::value_type ) const
       {}
   #else
-    team_reduce( const ReducerType & reducer ) const
+    team_reduce( const ReducerType & reducer, const typename ReducerType::value_type contribution  ) const
     {
       typedef typename ReducerType::value_type value_type;
       // Make sure there is enough scratch space:
@@ -247,7 +256,7 @@ public:
       type * const local_value = ((type*) m_exec->scratch_memory());
 
       // Set this thread's contribution
-      *local_value = reducer.reference() ;
+      *local_value = contribution ;
 
       // Fence to make sure the base team member has access:
       memory_fence();
@@ -277,58 +286,7 @@ public:
     }
   #endif
 
-  template< class ValueType, class JoinOp >
-  KOKKOS_INLINE_FUNCTION ValueType
-    team_reduce( const ValueType & value
-               , const JoinOp & op_in ) const
-  #if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-    { return ValueType(); }
-  #else
-    {
-      typedef ValueType value_type;
-      const JoinLambdaAdapter<value_type,JoinOp> op(op_in);
-  #endif
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-      // Make sure there is enough scratch space:
-      typedef typename if_c< sizeof(value_type) < TEAM_REDUCE_SIZE
-                           , value_type , void >::type type ;
-
-      if ( 0 == m_exec ) return value ;
-
-      type * const local_value = ((type*) m_exec->scratch_memory());
-
-      // Set this thread's contribution
-      *local_value = value ;
-
-      // Fence to make sure the base team member has access:
-      memory_fence();
-
-      if ( team_fan_in() ) {
-        // The last thread to synchronize returns true, all other threads wait for team_fan_out()
-        type * const team_value = ((type*) m_team_base[0]->scratch_memory());
-
-        // Join to the team value:
-        for ( int i = 1 ; i < m_team_size ; ++i ) {
-          op.join( *team_value , *((type*) m_team_base[i]->scratch_memory()) );
-        }
-
-        // Team base thread may "lap" member threads so copy out to their local value.
-        for ( int i = 1 ; i < m_team_size ; ++i ) {
-          *((type*) m_team_base[i]->scratch_memory()) = *team_value ;
-        }
-
-        // Fence to make sure all team members have access
-        memory_fence();
-      }
-
-      team_fan_out();
-
-      // Value was changed by the team base
-      return *((type volatile const *) local_value);
-    }
-#endif
-
-  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
+   /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
    *          with intra-team non-deterministic ordering accumulation.
    *
    *  The global inter-team accumulation value will, at the end of the
@@ -645,6 +603,22 @@ public:
     return *this;
   }
 
+  template<class ExecSpace, class ... OtherProperties >
+  friend class TeamPolicyInternal;
+
+  template< class ... OtherProperties >
+  TeamPolicyInternal(const TeamPolicyInternal<Kokkos::Threads,OtherProperties...>& p) {
+    m_league_size = p.m_league_size;
+    m_team_size = p.m_team_size;
+    m_team_alloc = p.m_team_alloc;
+    m_team_iter = p.m_team_iter;
+    m_team_scratch_size[0] = p.m_team_scratch_size[0];
+    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
+    m_team_scratch_size[1] = p.m_team_scratch_size[1];
+    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
+    m_chunk_size = p.m_chunk_size;
+  }
+
   //----------------------------------------
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
@@ -734,7 +708,7 @@ public:
   inline int team_iter() const { return m_team_iter ; }
 
   /** \brief  Specify league size, request team size */
-  TeamPolicyInternal( typename traits::execution_space &
+  TeamPolicyInternal( const typename traits::execution_space &
             , int league_size_request
             , int team_size_request
             , int vector_length_request = 1 )
@@ -747,7 +721,7 @@ public:
     { init(league_size_request,team_size_request); (void) vector_length_request; }
 
   /** \brief  Specify league size, request team size */
-  TeamPolicyInternal( typename traits::execution_space &
+  TeamPolicyInternal( const typename traits::execution_space &
             , int league_size_request
             , const Kokkos::AUTO_t & /* team_size_request */
             , int /* vector_length_request */ = 1 )
@@ -757,7 +731,11 @@ public:
     , m_team_scratch_size { 0 , 0 }
     , m_thread_scratch_size { 0 , 0 }
     , m_chunk_size(0)
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
     { init(league_size_request,traits::execution_space::thread_pool_size(2)); }
+#else
+    { init(league_size_request,traits::execution_space::impl_thread_pool_size(2)); }
+#endif
 
   TeamPolicyInternal( int league_size_request
             , int team_size_request
@@ -924,6 +902,23 @@ TeamThreadRange( const Impl::ThreadsExecTeamMember& thread, const iType1 & begin
   return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::ThreadsExecTeamMember >( thread, iType(begin), iType(end) );
 }
 
+template< typename iType >
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct< iType, Impl::ThreadsExecTeamMember >
+TeamVectorRange( const Impl::ThreadsExecTeamMember& thread, const iType& count )
+{
+  return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::ThreadsExecTeamMember >( thread, count );
+}
+
+template< typename iType1, typename iType2 >
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type,
+                                       Impl::ThreadsExecTeamMember>
+TeamVectorRange( const Impl::ThreadsExecTeamMember& thread, const iType1 & begin, const iType2 & end )
+{
+  typedef typename std::common_type< iType1, iType2 >::type iType;
+  return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::ThreadsExecTeamMember >( thread, iType(begin), iType(end) );
+}
 
 template<typename iType>
 KOKKOS_INLINE_FUNCTION
@@ -974,15 +969,18 @@ typename std::enable_if< !Kokkos::is_reducer< ValueType >::value >::type
 parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember>& loop_boundaries,
                      const Lambda & lambda, ValueType& result) {
 
-  result = ValueType();
+  ValueType intermediate;
+  Sum<ValueType> sum(intermediate);
+  sum.init(intermediate);
 
   for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
     ValueType tmp = ValueType();
     lambda(i,tmp);
-    result+=tmp;
+    intermediate+=tmp;
   }
 
-  result = loop_boundaries.thread.team_reduce(result,Impl::JoinAdd<ValueType>());
+  loop_boundaries.thread.team_reduce(sum,intermediate);
+  result = sum.reference();
 }
 
 template< typename iType, class Lambda, typename ReducerType >
@@ -991,36 +989,14 @@ typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type
 parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember>& loop_boundaries,
                      const Lambda & lambda, const ReducerType& reducer) {
 
-  reducer.init(reducer.reference());
+  typename ReducerType::value_type value;
+  reducer.init(value);
 
   for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
-    lambda(i,reducer.reference());
+    lambda(i,value);
   }
 
-  loop_boundaries.thread.team_reduce(reducer);
-}
-
-/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
- *
- * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
- * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
- * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
- * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
- * '1 for *'). This functionality requires C++11 support.*/
-template< typename iType, class Lambda, typename ValueType, class JoinType >
-KOKKOS_INLINE_FUNCTION
-void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember>& loop_boundaries,
-                     const Lambda & lambda, const JoinType& join, ValueType& init_result) {
-
-  ValueType result = init_result;
-
-  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
-    ValueType tmp = ValueType();
-    lambda(i,tmp);
-    join(result,tmp);
-  }
-
-  init_result = loop_boundaries.thread.team_reduce(result,Impl::JoinLambdaAdapter<ValueType,JoinType>(join));
+  loop_boundaries.thread.team_reduce(reducer,value);
 }
 
 } //namespace Kokkos
@@ -1068,25 +1044,6 @@ parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::Thread
   }
 }
 
-/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
- *
- * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
- * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
- * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
- * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
- * '1 for *'). This functionality requires C++11 support.*/
-template< typename iType, class Lambda, typename ValueType, class JoinType >
-KOKKOS_INLINE_FUNCTION
-void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember >&
-      loop_boundaries, const Lambda & lambda, const JoinType& join, ValueType& result ) {
-
-#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
-#pragma ivdep
-#endif
-  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
-    lambda(i,result);
-  }
-}
 
 /** \brief  Intra-thread vector parallel exclusive prefix sum. Executes lambda(iType i, ValueType & val, bool final)
  *          for each i=0..N-1.
diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
index 42269176ed..022a5fc188 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
@@ -52,7 +52,6 @@
 
 #include <Kokkos_Parallel.hpp>
 
-#include <impl/Kokkos_StaticAssert.hpp>
 #include <impl/Kokkos_FunctorAdapter.hpp>
 
 #include <KokkosExp_MDRangePolicy.hpp>
diff --git a/lib/kokkos/core/src/eti/CMakeLists.txt b/lib/kokkos/core/src/eti/CMakeLists.txt
index a4db7a7eb6..a7e7717a6e 100644
--- a/lib/kokkos/core/src/eti/CMakeLists.txt
+++ b/lib/kokkos/core/src/eti/CMakeLists.txt
@@ -4,6 +4,9 @@ endif()
 if (KOKKOS_ENABLE_OPENMP)
   add_subdirectory(OpenMP)
 endif()
+if (KOKKOS_ENABLE_HPX)
+  add_subdirectory(HPX)
+endif()
 if (KOKKOS_ENABLE_ROCM)
   add_subdirectory(ROCm)
 endif()
diff --git a/lib/kokkos/core/src/eti/HPX/CMakeLists.txt b/lib/kokkos/core/src/eti/HPX/CMakeLists.txt
new file mode 100644
index 0000000000..131a2d2e6e
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/CMakeLists.txt
@@ -0,0 +1,148 @@
+set(D "${CMAKE_CURRENT_SOURCE_DIR}")
+set(ETI_SOURCES
+${ETI_SOURCES}
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.cpp
+${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.cpp
+PARENT_SCOPE)
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank1.cpp
new file mode 100644
index 0000000000..905c97c54e
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank2.cpp
new file mode 100644
index 0000000000..a7632852ce
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp
new file mode 100644
index 0000000000..cff22240cf
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp
new file mode 100644
index 0000000000..2b667c674f
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp
new file mode 100644
index 0000000000..cd1a445d81
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp
new file mode 100644
index 0000000000..3d805d5134
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp
new file mode 100644
index 0000000000..3883d581b6
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp
new file mode 100644
index 0000000000..55f3e200a5
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp
new file mode 100644
index 0000000000..ed6d57260b
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp
new file mode 100644
index 0000000000..ed1954e683
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp
new file mode 100644
index 0000000000..fb8dadb8d0
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp
new file mode 100644
index 0000000000..16a0ed3e9c
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp
new file mode 100644
index 0000000000..f846f94a96
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp
new file mode 100644
index 0000000000..f4b51a1d78
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp
new file mode 100644
index 0000000000..622b3119bd
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp
new file mode 100644
index 0000000000..de871103dd
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp
new file mode 100644
index 0000000000..720e075aea
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp
new file mode 100644
index 0000000000..4c57c457c2
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank1.cpp
new file mode 100644
index 0000000000..5a37da22c4
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank2.cpp
new file mode 100644
index 0000000000..93a96ee554
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank3.cpp
new file mode 100644
index 0000000000..dcfcc8a0e3
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank4.cpp
new file mode 100644
index 0000000000..7082701282
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank5.cpp
new file mode 100644
index 0000000000..cbbd7c9ef3
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank8.cpp
new file mode 100644
index 0000000000..22d6fc5387
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank1.cpp
new file mode 100644
index 0000000000..d44e95e67e
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank2.cpp
new file mode 100644
index 0000000000..ae79919c42
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank3.cpp
new file mode 100644
index 0000000000..0c671ad593
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank4.cpp
new file mode 100644
index 0000000000..24dd1c8354
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank5.cpp
new file mode 100644
index 0000000000..6e2de8a02e
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank8.cpp
new file mode 100644
index 0000000000..38840ac9e6
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank1.cpp
new file mode 100644
index 0000000000..bcb105628b
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank2.cpp
new file mode 100644
index 0000000000..8730f92f20
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank3.cpp
new file mode 100644
index 0000000000..785996558b
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank4.cpp
new file mode 100644
index 0000000000..3ae193ca65
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank5.cpp
new file mode 100644
index 0000000000..81f91019d6
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank8.cpp
new file mode 100644
index 0000000000..d34a4870b9
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank1.cpp
new file mode 100644
index 0000000000..0da5ed1770
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank2.cpp
new file mode 100644
index 0000000000..444dad079b
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank3.cpp
new file mode 100644
index 0000000000..3f36a1d714
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank4.cpp
new file mode 100644
index 0000000000..51c964b92d
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank5.cpp
new file mode 100644
index 0000000000..1a26522ff5
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank8.cpp
new file mode 100644
index 0000000000..9bd9af3fe3
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank1.cpp
new file mode 100644
index 0000000000..dd5a325535
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank2.cpp
new file mode 100644
index 0000000000..30a44c0a80
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank3.cpp
new file mode 100644
index 0000000000..0b73280c6e
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank4.cpp
new file mode 100644
index 0000000000..3997d8ca58
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank5.cpp
new file mode 100644
index 0000000000..6cbaa59223
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank8.cpp
new file mode 100644
index 0000000000..351001c8d1
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank1.cpp
new file mode 100644
index 0000000000..d37e34af30
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank2.cpp
new file mode 100644
index 0000000000..7609d9478f
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank3.cpp
new file mode 100644
index 0000000000..30f0c1d882
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank4.cpp
new file mode 100644
index 0000000000..4c4109e298
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank5.cpp
new file mode 100644
index 0000000000..189245d352
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank8.cpp
new file mode 100644
index 0000000000..921a8e88c7
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp
new file mode 100644
index 0000000000..7e492aa25f
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp
new file mode 100644
index 0000000000..13b1a78d7c
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp
new file mode 100644
index 0000000000..03fa72c21c
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp
new file mode 100644
index 0000000000..10a46bcd9d
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp
new file mode 100644
index 0000000000..4c23c7e796
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp
new file mode 100644
index 0000000000..1bc7ab41f7
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutLeft,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp
new file mode 100644
index 0000000000..0206838af6
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp
new file mode 100644
index 0000000000..78b67a4a2a
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp
new file mode 100644
index 0000000000..564f530d9b
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp
new file mode 100644
index 0000000000..b5ae4ae52a
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank5.cpp
new file mode 100644
index 0000000000..b2c91a1aa1
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank8.cpp
new file mode 100644
index 0000000000..18e3f2b9b9
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutRight,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank1.cpp
new file mode 100644
index 0000000000..e3d08c6e38
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank2.cpp
new file mode 100644
index 0000000000..5001fc2781
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank3.cpp
new file mode 100644
index 0000000000..fd45308d15
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank4.cpp
new file mode 100644
index 0000000000..d2fca73151
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank5.cpp
new file mode 100644
index 0000000000..c7fafd4aec
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank8.cpp
new file mode 100644
index 0000000000..046aafa6ad
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutRight, Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutLeft,  Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutStride,Experimental::HPX,int64_t)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutStride,Experimental::HPX,int64_t)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank1.cpp
new file mode 100644
index 0000000000..60f78b7a57
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank2.cpp
new file mode 100644
index 0000000000..304a5afc0d
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank3.cpp
new file mode 100644
index 0000000000..8aeaf8a1f8
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank4.cpp
new file mode 100644
index 0000000000..26ff7aefed
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank5.cpp
new file mode 100644
index 0000000000..518d000eea
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank8.cpp
new file mode 100644
index 0000000000..36b3b4fab8
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank1.cpp
new file mode 100644
index 0000000000..df5c890a49
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank2.cpp
new file mode 100644
index 0000000000..b120215692
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank3.cpp
new file mode 100644
index 0000000000..9b5e4c2e5f
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank4.cpp
new file mode 100644
index 0000000000..74ad489303
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank5.cpp
new file mode 100644
index 0000000000..bc9dbc65c1
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank8.cpp
new file mode 100644
index 0000000000..fbd98c8011
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank1.cpp
new file mode 100644
index 0000000000..d52c5306d0
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank2.cpp
new file mode 100644
index 0000000000..5cc29daaca
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank3.cpp
new file mode 100644
index 0000000000..7e63d80236
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank4.cpp
new file mode 100644
index 0000000000..11447c11b5
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank5.cpp
new file mode 100644
index 0000000000..bafe266044
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank8.cpp
new file mode 100644
index 0000000000..e4ef20c370
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank1.cpp
new file mode 100644
index 0000000000..fb00c3bfd3
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank2.cpp
new file mode 100644
index 0000000000..12718353e8
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank3.cpp
new file mode 100644
index 0000000000..c9ab75062d
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank4.cpp
new file mode 100644
index 0000000000..71380c21a2
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank5.cpp
new file mode 100644
index 0000000000..9787086a80
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank8.cpp
new file mode 100644
index 0000000000..81072d77cb
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank1.cpp
new file mode 100644
index 0000000000..363b05bace
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank2.cpp
new file mode 100644
index 0000000000..ce1bc89e01
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank3.cpp
new file mode 100644
index 0000000000..4af590818c
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank4.cpp
new file mode 100644
index 0000000000..ad399eff76
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank5.cpp
new file mode 100644
index 0000000000..661edef668
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank8.cpp
new file mode 100644
index 0000000000..48cb4a34b1
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank1.cpp
new file mode 100644
index 0000000000..d2f88bb243
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank2.cpp
new file mode 100644
index 0000000000..58ce6f1911
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank3.cpp
new file mode 100644
index 0000000000..bc4efab1e4
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank4.cpp
new file mode 100644
index 0000000000..6225cf9720
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank5.cpp
new file mode 100644
index 0000000000..e50472d850
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank8.cpp
new file mode 100644
index 0000000000..5ad427acc5
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank1.cpp
new file mode 100644
index 0000000000..4ae2437fc8
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank2.cpp
new file mode 100644
index 0000000000..02a2b8e1d9
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank3.cpp
new file mode 100644
index 0000000000..ff693c9b4f
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank4.cpp
new file mode 100644
index 0000000000..d96960d4a7
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank5.cpp
new file mode 100644
index 0000000000..05c3ef68eb
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank8.cpp
new file mode 100644
index 0000000000..d96f47ece0
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank1.cpp
new file mode 100644
index 0000000000..208933899e
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank2.cpp
new file mode 100644
index 0000000000..aa7d9b8f15
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank3.cpp
new file mode 100644
index 0000000000..e43a1783fd
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank4.cpp
new file mode 100644
index 0000000000..6706074819
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank5.cpp
new file mode 100644
index 0000000000..cd7082dcb3
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank8.cpp
new file mode 100644
index 0000000000..8735d58605
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank1.cpp
new file mode 100644
index 0000000000..ec371dcba7
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank2.cpp
new file mode 100644
index 0000000000..354da99794
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank3.cpp
new file mode 100644
index 0000000000..bbc32aba03
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank4.cpp
new file mode 100644
index 0000000000..addbbb291a
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank5.cpp
new file mode 100644
index 0000000000..dbebda1594
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank8.cpp
new file mode 100644
index 0000000000..f8a89b4226
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp
new file mode 100644
index 0000000000..7f0b9fc346
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp
new file mode 100644
index 0000000000..4a31e60a3a
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp
new file mode 100644
index 0000000000..e876da3a6c
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp
new file mode 100644
index 0000000000..a7ee2c554d
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp
new file mode 100644
index 0000000000..4769c235bc
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp
new file mode 100644
index 0000000000..3ac618b5dd
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutLeft,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp
new file mode 100644
index 0000000000..825bee722f
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.cpp
new file mode 100644
index 0000000000..44e24e57f3
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.cpp
new file mode 100644
index 0000000000..0b18c7e5c0
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.cpp
new file mode 100644
index 0000000000..951d770305
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.cpp
new file mode 100644
index 0000000000..a0e80d764d
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.cpp
new file mode 100644
index 0000000000..d8cd0155af
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutRight,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.cpp
new file mode 100644
index 0000000000..c4bd8a043a
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.cpp
new file mode 100644
index 0000000000..566eb71e4d
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.cpp
new file mode 100644
index 0000000000..4b99a8fd0c
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.cpp
new file mode 100644
index 0000000000..6cf55bb5b4
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.cpp
new file mode 100644
index 0000000000..932a322bac
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.cpp
new file mode 100644
index 0000000000..f46a156a93
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.cpp
@@ -0,0 +1,54 @@
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Kokkos is licensed under 3-clause BSD terms of use:
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+
+#define KOKKOS_IMPL_COMPILING_LIBRARY true
+#include<Kokkos_Core.hpp>
+namespace Kokkos {
+namespace Impl {
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutRight, Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutLeft,  Experimental::HPX,int)
+KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutStride,Experimental::HPX,int)
+KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutStride,Experimental::HPX,int)
+
+}
+}
diff --git a/lib/kokkos/core/src/eti/HPX/Makefile.eti_HPX b/lib/kokkos/core/src/eti/HPX/Makefile.eti_HPX
new file mode 100644
index 0000000000..904f32fb82
--- /dev/null
+++ b/lib/kokkos/core/src/eti/HPX/Makefile.eti_HPX
@@ -0,0 +1,288 @@
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.cpp
+Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp
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+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank2.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp
+Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp
diff --git a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
index d27c2e1306..50af5ec82e 100644
--- a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
@@ -56,11 +56,12 @@ template < typename ExecutionSpace   = void
          , typename IndexType        = void
          , typename IterationPattern = void
          , typename LaunchBounds     = void
+         , typename MyWorkItemProperty = Kokkos::Experimental::WorkItemProperty::None_t
          >
 struct PolicyTraitsBase
 {
   using type = PolicyTraitsBase< ExecutionSpace, Schedule, WorkTag, IndexType, 
-               IterationPattern, LaunchBounds>;
+               IterationPattern, LaunchBounds, MyWorkItemProperty>;
 
   using execution_space   = ExecutionSpace;
   using schedule_type     = Schedule;
@@ -68,8 +69,23 @@ struct PolicyTraitsBase
   using index_type        = IndexType;
   using iteration_pattern = IterationPattern;
   using launch_bounds     = LaunchBounds;
+  using work_item_property = MyWorkItemProperty;
 };
 
+template <typename PolicyBase, typename Property>
+struct SetWorkItemProperty
+{
+  static_assert( std::is_same<typename PolicyBase::work_item_property,Kokkos::Experimental::WorkItemProperty::None_t>::value
+               , "Kokkos Error: More than one work item property given" );
+  using type = PolicyTraitsBase< typename PolicyBase::execution_space
+                               , typename PolicyBase::schedule_type
+                               , typename PolicyBase::work_tag
+                               , typename PolicyBase::index_type
+                               , typename PolicyBase::iteration_pattern
+                               , typename PolicyBase::launch_bounds
+                               , Property
+                               >;
+};
 
 template <typename PolicyBase, typename ExecutionSpace>
 struct SetExecutionSpace
@@ -82,6 +98,7 @@ struct SetExecutionSpace
                                , typename PolicyBase::index_type
                                , typename PolicyBase::iteration_pattern
                                , typename PolicyBase::launch_bounds
+                               , typename PolicyBase::work_item_property
                                >;
 };
 
@@ -96,6 +113,7 @@ struct SetSchedule
                                , typename PolicyBase::index_type
                                , typename PolicyBase::iteration_pattern
                                , typename PolicyBase::launch_bounds
+                               , typename PolicyBase::work_item_property
                                >;
 };
 
@@ -110,6 +128,7 @@ struct SetWorkTag
                                , typename PolicyBase::index_type
                                , typename PolicyBase::iteration_pattern
                                , typename PolicyBase::launch_bounds
+                               , typename PolicyBase::work_item_property
                                >;
 };
 
@@ -124,6 +143,7 @@ struct SetIndexType
                                , IndexType
                                , typename PolicyBase::iteration_pattern
                                , typename PolicyBase::launch_bounds
+                               , typename PolicyBase::work_item_property
                                >;
 };
 
@@ -139,6 +159,7 @@ struct SetIterationPattern
                                , typename PolicyBase::index_type
                                , IterationPattern
                                , typename PolicyBase::launch_bounds
+                               , typename PolicyBase::work_item_property
                                >;
 };
 
@@ -154,6 +175,7 @@ struct SetLaunchBounds
                                , typename PolicyBase::index_type
                                , typename PolicyBase::iteration_pattern
                                , LaunchBounds
+                               , typename PolicyBase::work_item_property
                                >;
 };
 
@@ -170,8 +192,9 @@ struct AnalyzePolicy<Base, T, Traits...> : public
     , typename std::conditional< std::is_integral<T>::value    , SetIndexType<Base, IndexType<T> >
     , typename std::conditional< is_iteration_pattern<T>::value, SetIterationPattern<Base,T>
     , typename std::conditional< is_launch_bounds<T>::value    , SetLaunchBounds<Base,T>
+    , typename std::conditional< Experimental::is_work_item_property<T>::value, SetWorkItemProperty<Base,T>
     , SetWorkTag<Base,T>
-    >::type >::type >::type >::type >::type>::type::type
+    >::type >::type >::type >::type >::type>::type>::type::type
   , Traits...
   >
 {};
@@ -208,13 +231,15 @@ struct AnalyzePolicy<Base>
                                                      , typename Base::launch_bounds
                                                      >::type;
 
+  using work_item_property = typename Base::work_item_property;
+
   using type = PolicyTraitsBase< execution_space
                                , schedule_type
                                , work_tag
                                , index_type
                                , iteration_pattern
                                , launch_bounds
-                               >;
+                               , work_item_property>;
 };
 
 template <typename... Traits>
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
index 3d99b07568..63067c137a 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
@@ -53,6 +53,13 @@
 #include<Cuda/Kokkos_Cuda_Version_9_8_Compatibility.hpp>
 #endif
 
+#include <impl/Kokkos_Atomic_Memory_Order.hpp>
+#include <impl/Kokkos_Memory_Fence.hpp>
+
+#if defined(KOKKOS_ENABLE_CUDA)
+#include <Cuda/Kokkos_Cuda_Atomic_Intrinsics.hpp>
+#endif
+
 namespace Kokkos {
 
 //----------------------------------------------------------------------------
@@ -326,7 +333,165 @@ bool atomic_compare_exchange_strong(volatile T* const dest, const T compare, con
 }
 //----------------------------------------------------------------------------
 
-} // namespace Kokkos
+namespace Impl {
+// memory-ordered versions are in the Impl namespace
+
+template <class T, class MemoryOrderFailure>
+KOKKOS_INLINE_FUNCTION
+bool _atomic_compare_exchange_strong_fallback(
+  T* dest, T compare, T val, memory_order_seq_cst_t, MemoryOrderFailure
+)
+{
+  Kokkos::memory_fence();
+  auto rv = Kokkos::atomic_compare_exchange_strong(
+    dest, compare, val
+  );
+  Kokkos::memory_fence();
+  return rv;
+}
+
+template <class T, class MemoryOrderFailure>
+KOKKOS_INLINE_FUNCTION
+bool _atomic_compare_exchange_strong_fallback(
+  T* dest, T compare, T val, memory_order_acquire_t, MemoryOrderFailure
+)
+{
+  auto rv = Kokkos::atomic_compare_exchange_strong(
+    dest, compare, val
+  );
+  Kokkos::memory_fence();
+  return rv;
+}
+
+template <class T, class MemoryOrderFailure>
+KOKKOS_INLINE_FUNCTION
+bool _atomic_compare_exchange_strong_fallback(
+  T* dest, T compare, T val, memory_order_release_t, MemoryOrderFailure
+)
+{
+  Kokkos::memory_fence();
+  return Kokkos::atomic_compare_exchange_strong(
+    dest, compare, val
+  );
+}
+
+template <class T, class MemoryOrderFailure>
+KOKKOS_INLINE_FUNCTION
+bool _atomic_compare_exchange_strong_fallback(
+  T* dest, T compare, T val, memory_order_relaxed_t, MemoryOrderFailure
+)
+{
+  return Kokkos::atomic_compare_exchange_strong(
+    dest, compare, val
+  );
+}
+
+#if (defined(KOKKOS_ENABLE_GNU_ATOMICS) && !defined(__CUDA_ARCH__)) \
+    || (defined(KOKKOS_ENABLE_INTEL_ATOMICS) && !defined(__CUDA_ARCH__)) \
+    || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS)
+
+#if defined(__CUDA_ARCH__)
+  #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH __inline__ __device__
+#else
+  #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH inline
+#endif
+
+template <class T, class MemoryOrderSuccess, class MemoryOrderFailure>
+KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH
+bool _atomic_compare_exchange_strong(
+  T* dest, T compare, T val,
+  MemoryOrderSuccess,
+  MemoryOrderFailure,
+  typename std::enable_if<
+    (
+      sizeof(T) == 1
+      || sizeof(T) == 2
+      || sizeof(T) == 4
+      || sizeof(T) == 8
+    )
+    && std::is_same<
+      typename MemoryOrderSuccess::memory_order,
+      typename std::remove_cv<MemoryOrderSuccess>::type
+    >::value
+    && std::is_same<
+      typename MemoryOrderFailure::memory_order,
+      typename std::remove_cv<MemoryOrderFailure>::type
+    >::value,
+    void const**
+  >::type = nullptr
+) {
+  return __atomic_compare_exchange_n(
+    dest, &compare, val, /* weak = */ false,
+    MemoryOrderSuccess::gnu_constant,
+    MemoryOrderFailure::gnu_constant
+  );
+}
+
+template <class T, class MemoryOrderSuccess, class MemoryOrderFailure>
+KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH
+bool _atomic_compare_exchange_strong(
+  T* dest, T compare, T val,
+  MemoryOrderSuccess order_success,
+  MemoryOrderFailure order_failure,
+  typename std::enable_if<
+    !(
+      sizeof(T) == 1
+      || sizeof(T) == 2
+      || sizeof(T) == 4
+      || sizeof(T) == 8
+    )
+    && std::is_same<
+      typename MemoryOrderSuccess::memory_order,
+      typename std::remove_cv<MemoryOrderSuccess>::type
+    >::value
+    && std::is_same<
+      typename MemoryOrderFailure::memory_order,
+      typename std::remove_cv<MemoryOrderFailure>::type
+    >::value,
+    void const**
+  >::type = nullptr
+) {
+  return _atomic_compare_exchange_fallback(
+    dest, compare, val,
+    order_success, order_failure
+  );
+}
+
+#else
+
+template <class T, class MemoryOrderSuccess, class MemoryOrderFailure>
+KOKKOS_INLINE_FUNCTION
+bool _atomic_compare_exchange_strong(
+  T* dest, T compare, T val,
+  MemoryOrderSuccess order_success,
+  MemoryOrderFailure order_failure
+) {
+  return _atomic_compare_exchange_strong_fallback(
+    dest, compare, val, order_success, order_failure
+  );
+}
+
+#endif
+
+// TODO static asserts in overloads that don't make sense (as listed in https://gcc.gnu.org/onlinedocs/gcc-5.2.0/gcc/_005f_005fatomic-Builtins.html)
+template <class T, class MemoryOrderSuccess, class MemoryOrderFailure>
+KOKKOS_FORCEINLINE_FUNCTION
+bool atomic_compare_exchange_strong(
+  T* dest, T compare, T val,
+  MemoryOrderSuccess order_success,
+  MemoryOrderFailure order_failure
+) {
+  return _atomic_compare_exchange_strong(dest, compare, val, order_success, order_failure);
+}
+
+
+} // end namespace Impl
+
+} // namespace Kokkos
+
+#if defined(KOKKOS_ENABLE_CUDA)
+#include <Cuda/Kokkos_Cuda_Atomic_Intrinsics_Restore_Builtins.hpp>
+#endif
 
 #endif
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Weak.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Weak.hpp
new file mode 100644
index 0000000000..3abc8ed4b7
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Weak.hpp
@@ -0,0 +1,418 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include <xmmintrin.h>
+#endif
+
+#include <Kokkos_Macros.hpp>
+#include <Kokkos_Atomic.hpp>
+#ifndef KOKKOS_ATOMIC_COMPARE_EXCHANGE_WEAK_HPP
+#define KOKKOS_ATOMIC_COMPARE_EXCHANGE_WEAK_HPP
+
+#if defined(KOKKOS_ENABLE_CUDA)
+#include<Cuda/Kokkos_Cuda_Version_9_8_Compatibility.hpp>
+#endif
+
+namespace Kokkos {
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+// Cuda sm_70 or greater supports C++-like semantics directly
+
+#if defined( KOKKOS_ENABLE_CUDA )
+
+#if defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND)
+
+
+#if __CUDA_ARCH__ >= 700
+// See: https://github.com/ogiroux/freestanding
+#  define kokkos_cuda_internal_cas_release_32(ptr, old, expected, desired) \
+  asm volatile("atom.cas.release.sys.b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory")
+#  define kokkos_cuda_internal_cas_acquire_32(ptr, old, expected, desired) \
+  asm volatile("atom.cas.acquire.sys.b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory")
+#  define kokkos_cuda_internal_cas_acq_rel_32(ptr, old, expected, desired) \
+  asm volatile("atom.cas.acq_rel.sys.b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory")
+#  define kokkos_cuda_internal_cas_relaxed_32(ptr, old, expected, desired) \
+  asm volatile("atom.cas.relaxed.sys.b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory")
+#  define kokkos_cuda_internal_fence_seq_cst() asm volatile("fence.sc.sys;" : : : "memory")
+#  define kokkos_cuda_internal_fence_acq_rel() asm volatile("fence.acq_rel.sys;" : : : "memory")
+#else
+#  define kokkos_cuda_internal_fence_acq_rel() asm volatile("membar.sys;" : : : "memory")
+#  define kokkos_cuda_internal_fence_seq_cst() asm volatile("membar.sys;" : : : "memory")
+#endif
+
+
+// 32-bit version
+template <class T,
+  typename std::enable_if<sizeof(T) == 4, int>::type = 0
+>
+__inline__ __device__
+bool
+atomic_compare_exchange_weak(
+  T volatile* const dest,
+  T* const expected,
+  T const desired,
+  std::memory_order success_order = std::memory_order_seq_cst,
+  std::memory_order failure_order = std::memory_order_seq_cst
+) {
+  // TODO assert that success_order >= failure_order
+  // See: https://github.com/ogiroux/freestanding
+  int32_t tmp = 0;
+  int32_t old = 0;
+  memcpy(&tmp, &desired, sizeof(T));
+  memcpy(&old, expected, sizeof(T));
+  int32_t old_tmp = old;
+#if __CUDA_ARCH__ >= 700
+  switch(success_order) {
+    case std::memory_order_seq_cst:
+      // sequentially consistent is just an acquire with a seq_cst fence
+      kokkos_cuda_internal_fence_seq_cst();
+      kokkos_cuda_internal_cas_acquire_32((T*)dest, old, old_tmp, tmp);
+      break;
+    case std::memory_order_acquire:
+      kokkos_cuda_internal_cas_acquire_32((T*)dest, old, old_tmp, tmp);
+      break;
+    case std::memory_order_consume:
+      // same as acquire on PTX compatible platforms
+      kokkos_cuda_internal_cas_acquire_32((T*)dest, old, old_tmp, tmp);
+      break;
+    case std::memory_order_acq_rel:
+      kokkos_cuda_internal_cas_acq_rel_32((T*)dest, old, old_tmp, tmp);
+      break;
+    case std::memory_order_release:
+      kokkos_cuda_internal_cas_release_32((T*)dest, old, old_tmp, tmp);
+      break;
+    case std::memory_order_relaxed:
+      kokkos_cuda_internal_cas_relaxed_32((T*)dest, old, old_tmp, tmp);
+      break;
+  };
+#else
+  // All of the orders that require a fence before the relaxed atomic operation:
+  if(
+    success_order == std::memory_order_release
+    || success_order == std::memory_order_acq_rel
+  ) {
+    kokkos_cuda_internal_fence_acq_rel();
+  }
+  else if(success_order == std::memory_order_seq_cst) {
+    kokkos_cuda_internal_fence_seq_cst();
+  }
+  // This is relaxed: 
+  // Cuda API requires casting away volatile
+  atomicCAS((T*)dest, old_tmp, tmp);
+#endif
+  bool const rv = (old == old_tmp);
+#if __CUDA_ARCH__ < 700
+  if(rv) {
+    if(
+      success_order == std::memory_order_acquire
+      || success_order == std::memory_order_consume
+      || success_order == std::memory_order_acq_rel
+    ) {
+      kokkos_cuda_internal_fence_acq_rel();
+    }
+    else if(success_order == std::memory_order_seq_cst) {
+      kokkos_cuda_internal_fence_seq_cst();
+    }
+  }
+  else {
+    if(
+      failure_order == std::memory_order_acquire
+      || failure_order == std::memory_order_consume
+      || failure_order == std::memory_order_acq_rel
+    ) {
+      kokkos_cuda_internal_fence_acq_rel();
+    }
+    else if(failure_order == std::memory_order_seq_cst) {
+      kokkos_cuda_internal_fence_seq_cst();
+    }
+  }
+#endif
+  memcpy(expected, &old, sizeof(T));
+  return rv;
+}
+
+// 64-bit version
+template <class T,
+  typename std::enable_if<sizeof(T) == 8, int>::type = 0
+>
+bool
+atomic_compare_exchange_weak(
+  T volatile* const dest,
+  T* const expected,
+  T const desired,
+  std::memory_order success_order = std::memory_order_seq_cst,
+  std::memory_order failure_order = std::memory_order_seq_cst
+) {
+  // TODO assert that success_order >= failure_order
+  // See: https://github.com/ogiroux/freestanding
+  int64_t tmp = 0;
+  int64_t old = 0;
+  memcpy(&tmp, &desired, sizeof(T));
+  memcpy(&old, expected, sizeof(T));
+  int64_t old_tmp = old;
+#if __CUDA_ARCH__ >= 700
+  switch(success_order) {
+    case std::memory_order_seq_cst:
+      // sequentially consistent is just an acquire with a seq_cst fence
+      kokkos_cuda_internal_fence_seq_cst();
+      kokkos_cuda_internal_cas_acquire_64((T*)dest, old, old_tmp, tmp);
+      break;
+    case std::memory_order_acquire:
+      kokkos_cuda_internal_cas_acquire_64((T*)dest, old, old_tmp, tmp);
+      break;
+    case std::memory_order_consume:
+      // same as acquire on PTX compatible platforms
+      kokkos_cuda_internal_cas_acquire_64((T*)dest, old, old_tmp, tmp);
+      break;
+    case std::memory_order_acq_rel:
+      kokkos_cuda_internal_cas_acq_rel_64((T*)dest, old, old_tmp, tmp);
+      break;
+    case std::memory_order_release:
+      kokkos_cuda_internal_cas_release_64((T*)dest, old, old_tmp, tmp);
+      break;
+    case std::memory_order_relaxed:
+      kokkos_cuda_internal_cas_relaxed_64((T*)dest, old, old_tmp, tmp);
+      break;
+  };
+#else
+  // Cuda API requires casting away volatile
+  atomicCAS((T*)dest, old_tmp, tmp);
+#endif
+  bool const rv = (old == old_tmp);
+  memcpy(expected, &old, sizeof(T));
+  return rv;
+}
+
+#endif // defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND)
+
+#endif // defined( KOKKOS_ENABLE_CUDA )
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+// GCC native CAS supports int, long, unsigned int, unsigned long.
+// Intel native CAS support int and long with the same interface as GCC.
+#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS)
+#if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND)
+#if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS)
+
+inline
+int atomic_compare_exchange( volatile int * const dest, const int compare, const int val)
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_val_compare_and_swap(dest,compare,val);
+}
+
+inline
+long atomic_compare_exchange( volatile long * const dest, const long compare, const long val )
+{ 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_val_compare_and_swap(dest,compare,val);
+}
+
+#if defined( KOKKOS_ENABLE_GNU_ATOMICS )
+
+// GCC supports unsigned
+
+inline
+unsigned int atomic_compare_exchange( volatile unsigned int * const dest, const unsigned int compare, const unsigned int val )
+{ return __sync_val_compare_and_swap(dest,compare,val); }
+
+inline
+unsigned long atomic_compare_exchange( volatile unsigned long * const dest ,
+                                       const unsigned long compare ,
+                                       const unsigned long val )
+{ return __sync_val_compare_and_swap(dest,compare,val); }
+
+#endif
+
+template < typename T >
+inline
+T atomic_compare_exchange( volatile T * const dest, const T & compare,
+  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T & >::type val )
+{
+  union U {
+    int i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } tmp ;
+
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
+  tmp.i = __sync_val_compare_and_swap( (int*) dest , *((int*)&compare) , *((int*)&val) );
+  return tmp.t ;
+}
+
+template < typename T >
+inline
+T atomic_compare_exchange( volatile T * const dest, const T & compare,
+  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) == sizeof(long) , const T & >::type val )
+{
+  union U {
+    long i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } tmp ;
+
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
+  tmp.i = __sync_val_compare_and_swap( (long*) dest , *((long*)&compare) , *((long*)&val) );
+  return tmp.t ;
+}
+
+#if defined( KOKKOS_ENABLE_ASM) && defined ( KOKKOS_ENABLE_ISA_X86_64 )
+template < typename T >
+inline
+T atomic_compare_exchange( volatile T * const dest, const T & compare,
+  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) != sizeof(long) &&
+                                    sizeof(T) == sizeof(Impl::cas128_t), const T & >::type val )
+{
+  union U {
+    Impl::cas128_t i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } tmp ;
+
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
+  tmp.i = Impl::cas128( (Impl::cas128_t*) dest , *((Impl::cas128_t*)&compare) , *((Impl::cas128_t*)&val) );
+  return tmp.t ;
+}
+#endif
+
+template < typename T >
+inline
+T atomic_compare_exchange( volatile T * const dest , const T compare ,
+    typename Kokkos::Impl::enable_if<
+                  ( sizeof(T) != 4 )
+               && ( sizeof(T) != 8 )
+            #if defined(KOKKOS_ENABLE_ASM) && defined ( KOKKOS_ENABLE_ISA_X86_64 )
+               && ( sizeof(T) != 16 )
+            #endif
+             , const T >::type& val )
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
+  while( !Impl::lock_address_host_space( (void*) dest ) );
+  T return_val = *dest;
+  if( return_val == compare ) {
+    // Don't use the following line of code here:
+    //
+    //const T tmp = *dest = val;
+    //
+    // Instead, put each assignment in its own statement.  This is
+    // because the overload of T::operator= for volatile *this should
+    // return void, not volatile T&.  See Kokkos #177:
+    //
+    // https://github.com/kokkos/kokkos/issues/177
+    *dest = val;
+    const T tmp = *dest;
+    #ifndef KOKKOS_COMPILER_CLANG
+    (void) tmp;
+    #endif
+  }
+  Impl::unlock_address_host_space( (void*) dest );
+  return return_val;
+}
+//----------------------------------------------------------------------------
+
+#elif defined( KOKKOS_ENABLE_OPENMP_ATOMICS )
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_compare_exchange( volatile T * const dest, const T compare, const T val )
+{
+  T retval;
+#pragma omp critical
+  {
+    retval = dest[0];
+    if ( retval == compare )
+        dest[0] = val;
+  }
+  return retval;
+}
+
+#elif defined( KOKKOS_ENABLE_SERIAL_ATOMICS )
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_compare_exchange( volatile T * const dest_v, const T compare, const T val )
+{
+  T* dest = const_cast<T*>(dest_v);
+  T retval = *dest;
+  if (retval == compare) *dest = val;
+  return retval;
+}
+
+#endif
+#endif
+#endif // !defined ROCM_ATOMICS
+
+template <typename T>
+KOKKOS_INLINE_FUNCTION
+bool atomic_compare_exchange_strong(volatile T* const dest, const T compare, const T val)
+{
+  return compare == atomic_compare_exchange(dest, compare, val);
+}
+//----------------------------------------------------------------------------
+
+} // namespace Kokkos
+
+#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
index d6fab81133..495fd48477 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
@@ -90,10 +90,12 @@ __inline__ __device__
 T atomic_fetch_add( volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val )
 {
-  union U {
+  // to work around a bug in the clang cuda compiler, the name here needs to be
+  // different from the one internal to the other overloads
+  union U1 {
     int i ;
     T t ;
-    KOKKOS_INLINE_FUNCTION U() {};
+    KOKKOS_INLINE_FUNCTION U1() {};
   } assume , oldval , newval ;
 
   oldval.t = *dest ;
@@ -113,10 +115,12 @@ T atomic_fetch_add( volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
                                     sizeof(T) == sizeof(unsigned long long int) , const T >::type val )
 {
-  union U {
+  // to work around a bug in the clang cuda compiler, the name here needs to be
+  // different from the one internal to the other overloads
+  union U2 {
     unsigned long long int i ;
     T t ;
-    KOKKOS_INLINE_FUNCTION U() {};
+    KOKKOS_INLINE_FUNCTION U2() {};
   } assume , oldval , newval ;
 
   oldval.t = *dest ;
@@ -176,7 +180,7 @@ T atomic_fetch_add( volatile T * const dest ,
 #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND)
 #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS)
 
-#if defined( KOKKOS_ENABLE_ASM ) && defined ( KOKKOS_ENABLE_ISA_X86_64 )
+#if defined( KOKKOS_ENABLE_ASM ) && (defined(KOKKOS_ENABLE_ISA_X86_64) || defined(KOKKOS_KNL_USE_ASM_WORKAROUND))
 inline
 int atomic_fetch_add( volatile int * dest , const int val )
 {
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
index 48dc8731ef..7a4f95cd99 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
@@ -89,7 +89,11 @@ __inline__ __device__
 T atomic_fetch_sub( volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val )
 {
-  union { int i ; T t ; } oldval , assume , newval ;
+  union U {
+    int i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {}
+  } oldval , assume , newval ;
 
   oldval.t = *dest ;
 
@@ -108,7 +112,11 @@ T atomic_fetch_sub( volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
                                     sizeof(T) == sizeof(unsigned long long int) , const T >::type val )
 {
-  union { unsigned long long int i ; T t ; } oldval , assume , newval ;
+  union U {
+    unsigned long long int i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {}
+  } oldval , assume , newval ;
 
   oldval.t = *dest ;
 
@@ -211,7 +219,11 @@ inline
 T atomic_fetch_sub( volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val )
 {
-  union { int i ; T t ; } assume , oldval , newval ;
+  union U {
+    int i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {}
+  } oldval , assume , newval ;
 
 #if defined( KOKKOS_ENABLE_RFO_PREFETCH )
   _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
@@ -238,7 +250,11 @@ T atomic_fetch_sub( volatile T * const dest ,
   _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
 #endif
 
-  union { long i ; T t ; } assume , oldval , newval ;
+  union U {
+     long i ;
+     T t ;
+     KOKKOS_INLINE_FUNCTION U() {}
+   } oldval , assume , newval ;
 
   oldval.t = *dest ;
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
index a3a18166af..c1a7d80364 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
@@ -156,13 +156,17 @@ T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
                                     sizeof(T) == sizeof(unsigned long long int) , const T >::type val )
 {
-  union { unsigned long long int i ; T t ; } oldval , assume , newval ;
+  union U {
+    unsigned long long int i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {}
+  } oldval , assume , newval ;
 
   oldval.t = *dest ;
 
   do {
     assume.i = oldval.i ;
-    newval.t = Oper::apply(assume.t, val) ;
+    newval.t = op.apply(assume.t, val) ;
     oldval.i = Kokkos::atomic_compare_exchange( (unsigned long long int*)dest , assume.i , newval.i );
   } while ( assume.i != oldval.i );
 
@@ -175,7 +179,11 @@ T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
                                     sizeof(T) == sizeof(unsigned long long int) , const T >::type val )
 {
-  union { unsigned long long int i ; T t ; } oldval , assume , newval ;
+  union U {
+    unsigned long long int i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {}
+  } oldval , assume , newval ;
 
   oldval.t = *dest ;
 
@@ -193,13 +201,17 @@ KOKKOS_INLINE_FUNCTION
 T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val )
 {
-  union { int i ; T t ; } oldval , assume , newval ;
+  union U {
+    int i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {}
+  } oldval , assume , newval ;
 
   oldval.t = *dest ;
 
   do {
     assume.i = oldval.i ;
-    newval.t = Oper::apply(assume.t, val) ;
+    newval.t = op.apply(assume.t, val) ;
     oldval.i = Kokkos::atomic_compare_exchange( (int*)dest , assume.i , newval.i );
   } while ( assume.i != oldval.i );
 
@@ -211,7 +223,11 @@ KOKKOS_INLINE_FUNCTION
 T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int), const T >::type val )
 {
-  union { int i ; T t ; } oldval , assume , newval ;
+  union U {
+    int i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {}
+  } oldval , assume , newval ;
 
   oldval.t = *dest ;
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Load.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Load.hpp
new file mode 100644
index 0000000000..2db74b9f1e
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Load.hpp
@@ -0,0 +1,266 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2019) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_KOKKOS_ATOMIC_LOAD_HPP
+#define KOKKOS_IMPL_KOKKOS_ATOMIC_LOAD_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined(KOKKOS_ATOMIC_HPP)
+
+#include <impl/Kokkos_Atomic_Memory_Order.hpp>
+
+#if defined(KOKKOS_ENABLE_CUDA)
+#include <Cuda/Kokkos_Cuda_Atomic_Intrinsics.hpp>
+#endif
+
+namespace Kokkos {
+namespace Impl {
+
+// Olivier's implementation helpfully binds to the same builtins as GNU, so
+// we make this code common across multiple options
+#if (defined(KOKKOS_ENABLE_GNU_ATOMICS) && !defined(__CUDA_ARCH__)) \
+    || (defined(KOKKOS_ENABLE_INTEL_ATOMICS) && !defined(__CUDA_ARCH__)) \
+    || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS)
+
+#if defined(__CUDA_ARCH__) && defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS)
+  #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH __inline__ __device__
+#else
+  #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH inline
+#endif
+
+template <class T, class MemoryOrder>
+KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH
+T _atomic_load(
+  T* ptr, MemoryOrder,
+  typename std::enable_if<
+    (
+      sizeof(T) == 1
+        || sizeof(T) == 2
+        || sizeof(T) == 4
+        || sizeof(T) == 8
+    )
+    && std::is_same<
+      typename MemoryOrder::memory_order,
+      typename std::remove_cv<MemoryOrder>::type
+    >::value,
+    void const**
+  >::type = nullptr
+) {
+  return __atomic_load_n(ptr, MemoryOrder::gnu_constant);
+}
+
+template <class T, class MemoryOrder>
+KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH
+T _atomic_load(
+  T* ptr, MemoryOrder,
+  typename std::enable_if<
+    !(
+      sizeof(T) == 1
+        || sizeof(T) == 2
+        || sizeof(T) == 4
+        || sizeof(T) == 8
+    )
+    && std::is_default_constructible<T>::value
+    && std::is_same<
+      typename MemoryOrder::memory_order,
+      typename std::remove_cv<MemoryOrder>::type
+    >::value,
+    void const**
+  >::type = nullptr
+) {
+  T rv{};
+  __atomic_load(ptr, &rv, MemoryOrder::gnu_constant);
+  return rv;
+}
+
+#undef KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH
+
+#elif defined(__CUDA_ARCH__)
+
+// Not compiling for Volta or later, or Cuda ASM atomics were manually disabled
+
+template <class T>
+__device__ __inline__
+T _relaxed_atomic_load_impl(
+  T* ptr,
+  typename std::enable_if<
+    (
+      sizeof(T) == 1
+      || sizeof(T) == 2
+      || sizeof(T) == 4
+      || sizeof(T) == 8
+    ),
+    void const**
+  >::type = nullptr
+) {
+  return *ptr;
+}
+
+template <class T>
+struct NoOpOper {
+  __device__ __inline__
+  static constexpr T apply(T const&, T const&) noexcept { }
+};
+
+template <class T>
+__device__ __inline__
+T _relaxed_atomic_load_impl(
+  T* ptr,
+  typename std::enable_if<
+    !(
+      sizeof(T) == 1
+      || sizeof(T) == 2
+      || sizeof(T) == 4
+      || sizeof(T) == 8
+    ),
+    void const**
+  >::type = nullptr
+) {
+  T rv{};
+  // TODO remove a copy operation here?
+  Kokkos::atomic_oper_fetch(NoOpOper<T>{}, &rv, rv);
+  return rv;
+}
+
+template <class T>
+__device__ __inline__
+T _atomic_load(T* ptr, memory_order_seq_cst_t) {
+  Kokkos::memory_fence();
+  T rv = Impl::_relaxed_atomic_load_impl(ptr);
+  Kokkos::memory_fence();
+  return rv;
+}
+
+template <class T>
+__device__ __inline__
+T _atomic_load(T* ptr, memory_order_acquire_t) {
+  T rv = Impl::_relaxed_atomic_load_impl(ptr);
+  Kokkos::memory_fence();
+  return rv;
+}
+
+template <class T>
+__device__ __inline__
+T _atomic_load(T* ptr, memory_order_relaxed_t) {
+  return _relaxed_atomic_load_impl(ptr);
+}
+
+#elif defined(KOKKOS_ENABLE_OPENMP_ATOMICS)
+
+template <class T, class MemoryOrder>
+inline
+T _atomic_load(T* ptr, MemoryOrder)
+{
+  // AFAICT, all OpenMP atomics are sequentially consistent, so memory order doesn't matter
+  T retval{ };
+#pragma omp atomic read
+  {
+    retval = *ptr;
+  }
+  return retval;
+}
+
+#elif defined(KOKKOS_ENABLE_SERIAL_ATOMICS)
+
+template <class T, class MemoryOrder>
+inline
+T _atomic_load(T* ptr, MemoryOrder)
+{
+  return *ptr;
+}
+
+#endif // end of all atomic implementations
+
+
+template <class T>
+KOKKOS_FORCEINLINE_FUNCTION
+T atomic_load(T* ptr, Impl::memory_order_seq_cst_t) {
+  return _atomic_load(ptr, Impl::memory_order_seq_cst);
+}
+
+template <class T>
+KOKKOS_FORCEINLINE_FUNCTION
+T atomic_load(T* ptr, Impl::memory_order_acquire_t) {
+  return _atomic_load(ptr, Impl::memory_order_acquire);
+}
+
+template <class T>
+KOKKOS_FORCEINLINE_FUNCTION
+T atomic_load(T* ptr, Impl::memory_order_relaxed_t) {
+  return _atomic_load(ptr, Impl::memory_order_relaxed);
+}
+
+template <class T>
+KOKKOS_FORCEINLINE_FUNCTION
+T atomic_load(T* ptr, Impl::memory_order_release_t) {
+  static_assert(
+    sizeof(T) == 0, // just something that will always be false, but only on instantiation
+    "atomic_load with memory order release doesn't make any sense!"
+  );
+}
+
+template <class T>
+KOKKOS_FORCEINLINE_FUNCTION
+T atomic_load(T* ptr, Impl::memory_order_acq_rel_t) {
+  static_assert(
+    sizeof(T) == 0, // just something that will always be false, but only on instantiation
+    "atomic_load with memory order acq_rel doesn't make any sense!"
+  );
+}
+
+template <class T>
+KOKKOS_FORCEINLINE_FUNCTION
+T atomic_load(T* ptr) {
+  // relaxed by default!
+  return _atomic_load(ptr, Impl::memory_order_relaxed);
+}
+
+} // end namespace Impl
+} // end namespace Kokkos
+
+#if defined(KOKKOS_ENABLE_CUDA)
+#include <Cuda/Kokkos_Cuda_Atomic_Intrinsics_Restore_Builtins.hpp>
+#endif
+
+#endif // defined(KOKKOS_ATOMIC_HPP)
+#endif //KOKKOS_IMPL_KOKKOS_ATOMIC_LOAD_HPP
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Memory_Order.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Memory_Order.hpp
new file mode 100644
index 0000000000..7b9c08551c
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Memory_Order.hpp
@@ -0,0 +1,122 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2019) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_KOKKOS_ATOMIC_MEMORY_ORDER_HPP
+#define KOKKOS_KOKKOS_ATOMIC_MEMORY_ORDER_HPP
+
+#include <Kokkos_Macros.hpp>
+
+#include <atomic>
+
+namespace Kokkos {
+namespace Impl {
+
+/** @file
+ * Provides strongly-typed analogs of the standard memory order enumerators.
+ * In addition to (very slightly) reducing the constant propagation burden on
+ * the compiler, this allows us to give compile-time errors for things that
+ * don't make sense, like atomic_load with memory order release.
+ */
+
+struct memory_order_seq_cst_t {
+  using memory_order = memory_order_seq_cst_t;
+#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \
+    || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \
+    || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS)
+  static constexpr auto gnu_constant = __ATOMIC_SEQ_CST;
+#endif
+  static constexpr auto std_constant = std::memory_order_seq_cst;
+};
+constexpr memory_order_seq_cst_t memory_order_seq_cst = { };
+
+struct memory_order_relaxed_t {
+  using memory_order = memory_order_relaxed_t;
+#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \
+    || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \
+    || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS)
+  static constexpr auto gnu_constant = __ATOMIC_RELAXED;
+#endif
+  static constexpr auto std_constant = std::memory_order_relaxed;
+};
+constexpr memory_order_relaxed_t memory_order_relaxed = { };
+
+struct memory_order_acquire_t {
+  using memory_order = memory_order_acquire_t;
+#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \
+    || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \
+    || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS)
+  static constexpr auto gnu_constant = __ATOMIC_ACQUIRE;
+#endif
+  static constexpr auto std_constant = std::memory_order_acquire;
+};
+constexpr memory_order_acquire_t memory_order_acquire = { };
+
+struct memory_order_release_t {
+  using memory_order = memory_order_release_t;
+#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \
+    || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \
+    || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS)
+  static constexpr auto gnu_constant = __ATOMIC_RELEASE;
+#endif
+  static constexpr auto std_constant = std::memory_order_release;
+};
+constexpr memory_order_release_t memory_order_release = { };
+
+struct memory_order_acq_rel_t {
+  using memory_order = memory_order_acq_rel_t;
+#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \
+    || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \
+    || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS)
+  static constexpr auto gnu_constant = __ATOMIC_ACQ_REL;
+#endif
+  static constexpr auto std_constant = std::memory_order_acq_rel;
+};
+constexpr memory_order_acq_rel_t memory_order_acq_rel = { };
+
+
+// Intentionally omit consume (for now)
+
+} // end namespace Impl
+} // end namespace Kokkos
+
+#endif //KOKKOS_KOKKOS_ATOMIC_MEMORY_ORDER_HPP
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Store.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Store.hpp
new file mode 100644
index 0000000000..066f90480d
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Store.hpp
@@ -0,0 +1,258 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2019) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_KOKKOS_ATOMIC_STORE_HPP
+#define KOKKOS_IMPL_KOKKOS_ATOMIC_STORE_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined(KOKKOS_ATOMIC_HPP)
+
+#include <impl/Kokkos_Atomic_Memory_Order.hpp>
+
+#if defined(KOKKOS_ENABLE_CUDA)
+#include <Cuda/Kokkos_Cuda_Atomic_Intrinsics.hpp>
+#endif
+
+namespace Kokkos {
+namespace Impl {
+
+// Olivier's implementation helpfully binds to the same builtins as GNU, so
+// we make this code common across multiple options
+#if (defined(KOKKOS_ENABLE_GNU_ATOMICS) && !defined(__CUDA_ARCH__)) \
+    || (defined(KOKKOS_ENABLE_INTEL_ATOMICS) && !defined(__CUDA_ARCH__)) \
+    || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS)
+
+#if defined(__CUDA_ARCH__) && defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS)
+  #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH __inline__ __device__
+#else
+  #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH inline
+#endif
+
+template <class T, class MemoryOrder>
+KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH
+void _atomic_store(
+  T* ptr, T val, MemoryOrder,
+  typename std::enable_if<
+    (
+      sizeof(T) == 1
+        || sizeof(T) == 2
+        || sizeof(T) == 4
+        || sizeof(T) == 8
+    )
+    && std::is_same<
+      typename MemoryOrder::memory_order,
+      typename std::remove_cv<MemoryOrder>::type
+    >::value,
+    void const**
+  >::type = nullptr
+) {
+  __atomic_store_n(ptr, val, MemoryOrder::gnu_constant);
+}
+
+template <class T, class MemoryOrder>
+KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH
+void _atomic_store(
+  T* ptr, T val, MemoryOrder,
+  typename std::enable_if<
+    !(
+      sizeof(T) == 1
+        || sizeof(T) == 2
+        || sizeof(T) == 4
+        || sizeof(T) == 8
+    )
+    && std::is_default_constructible<T>::value
+    && std::is_same<
+      typename MemoryOrder::memory_order,
+      typename std::remove_cv<MemoryOrder>::type
+    >::value,
+    void const**
+  >::type = nullptr
+) {
+  __atomic_store(ptr, &val, MemoryOrder::gnu_constant);
+}
+
+#undef KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH
+
+#elif defined(__CUDA_ARCH__)
+
+// Not compiling for Volta or later, or Cuda ASM atomics were manually disabled
+
+template <class T>
+__device__ __inline__
+void _relaxed_atomic_store_impl(
+  T* ptr, T val,
+  typename std::enable_if<
+    (
+      sizeof(T) == 1
+      || sizeof(T) == 2
+      || sizeof(T) == 4
+      || sizeof(T) == 8
+    ),
+    void const**
+  >::type = nullptr
+) {
+  *ptr = val;
+}
+
+template <class T>
+struct StoreOper {
+  __device__ __inline__
+  static constexpr T apply(T const&, T const& val) noexcept { return val; }
+};
+
+template <class T>
+__device__ __inline__
+void _relaxed_atomic_store_impl(
+  T* ptr, T val,
+  typename std::enable_if<
+    !(
+      sizeof(T) == 1
+      || sizeof(T) == 2
+      || sizeof(T) == 4
+      || sizeof(T) == 8
+    ),
+    void const**
+  >::type = nullptr
+) {
+  Kokkos::atomic_oper_fetch(StoreOper<T>{}, &rv, (T&&)val);
+}
+
+template <class T>
+__device__ __inline__
+void _atomic_store(T* ptr, T val, memory_order_seq_cst_t) {
+  Kokkos::memory_fence();
+  Impl::_relaxed_atomic_store_impl(ptr, val);
+  Kokkos::memory_fence();
+  return rv;
+}
+
+template <class T>
+__device__ __inline__
+void _atomic_store(T* ptr, T val, memory_order_release_t) {
+  Kokkos::memory_fence();
+  _relaxed_atomic_store_impl(ptr, val);
+}
+
+template <class T>
+__device__ __inline__
+void _atomic_store(T* ptr, T val, memory_order_relaxed_t) {
+  _relaxed_atomic_store_impl(ptr, val);
+}
+
+#elif defined(KOKKOS_ENABLE_OPENMP_ATOMICS)
+
+template <class T, class MemoryOrder>
+inline
+void _atomic_store(T* ptr, T val, MemoryOrder)
+{
+  // AFAICT, all OpenMP atomics are sequentially consistent, so memory order doesn't matter
+#pragma omp atomic write
+  {
+    *ptr = val;
+  }
+}
+
+#elif defined(KOKKOS_ENABLE_SERIAL_ATOMICS)
+
+template <class T, class MemoryOrder>
+inline
+void _atomic_store(T* ptr, T val, MemoryOrder)
+{
+  *ptr = val;
+}
+
+#endif // end of all atomic implementations
+
+
+template <class T>
+KOKKOS_FORCEINLINE_FUNCTION
+void atomic_store(T* ptr, T val, Impl::memory_order_seq_cst_t) {
+  _atomic_store(ptr, val, Impl::memory_order_seq_cst);
+}
+
+template <class T>
+KOKKOS_FORCEINLINE_FUNCTION
+void atomic_store(T* ptr, T val, Impl::memory_order_release_t) {
+  _atomic_store(ptr, val, Impl::memory_order_release);
+}
+
+template <class T>
+KOKKOS_FORCEINLINE_FUNCTION
+void atomic_store(T* ptr, T val, Impl::memory_order_relaxed_t) {
+  _atomic_store(ptr, val, Impl::memory_order_relaxed);
+}
+
+template <class T>
+KOKKOS_FORCEINLINE_FUNCTION
+void atomic_store(T* ptr, T val, Impl::memory_order_acquire_t) {
+  static_assert(
+    sizeof(T) == 0, // just something that will always be false, but only on instantiation
+    "atomic_store with memory order acquire doesn't make any sense!"
+  );
+}
+
+template <class T>
+KOKKOS_FORCEINLINE_FUNCTION
+void atomic_store(T* ptr, T val, Impl::memory_order_acq_rel_t) {
+  static_assert(
+    sizeof(T) == 0, // just something that will always be false, but only on instantiation
+    "atomic_store with memory order acq_rel doesn't make any sense!"
+  );
+}
+
+template <class T>
+KOKKOS_FORCEINLINE_FUNCTION
+void atomic_store(T* ptr, T val) {
+  // relaxed by default!
+  _atomic_store(ptr, Impl::memory_order_relaxed);
+}
+
+} // end namespace Impl
+} // end namespace Kokkos
+
+#if defined(KOKKOS_ENABLE_CUDA)
+#include <Cuda/Kokkos_Cuda_Atomic_Intrinsics_Restore_Builtins.hpp>
+#endif
+
+#endif // defined(KOKKOS_ATOMIC_HPP)
+#endif //KOKKOS_IMPL_KOKKOS_ATOMIC_STORE_HPP
diff --git a/lib/kokkos/core/src/impl/Kokkos_ChaseLev.hpp b/lib/kokkos/core/src/impl/Kokkos_ChaseLev.hpp
new file mode 100644
index 0000000000..f86e68cb1d
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_ChaseLev.hpp
@@ -0,0 +1,314 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#ifndef KOKKOS_IMPL_LOCKFREEDEQUE_HPP
+#define KOKKOS_IMPL_LOCKFREEDEQUE_HPP
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_TASKDAG // Note: implies CUDA_VERSION >= 8000 if using CUDA
+
+#include <Kokkos_Core_fwd.hpp>
+
+#include <Kokkos_PointerOwnership.hpp>
+#include <impl/Kokkos_OptionalRef.hpp>
+#include <impl/Kokkos_Error.hpp> // KOKKOS_EXPECTS
+#include <impl/Kokkos_LinkedListNode.hpp> // KOKKOS_EXPECTS
+
+#include <Kokkos_Atomic.hpp>  // atomic_compare_exchange, atomic_fence
+#include "Kokkos_LIFO.hpp"
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template <class NodeType, size_t CircularBufferSize, class SizeType = size_t>
+struct fixed_size_circular_buffer {
+public:
+
+  using node_type = NodeType;
+  using size_type = SizeType;
+
+private:
+
+  node_type* m_buffer[CircularBufferSize] = { nullptr };
+
+public:
+
+  fixed_size_circular_buffer() = default;
+  fixed_size_circular_buffer(fixed_size_circular_buffer const&) = delete;
+  fixed_size_circular_buffer(fixed_size_circular_buffer&&) = default;
+  fixed_size_circular_buffer& operator=(fixed_size_circular_buffer const&) = delete;
+  fixed_size_circular_buffer& operator=(fixed_size_circular_buffer&&) = default;
+  ~fixed_size_circular_buffer() = default;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  static constexpr size_type size() noexcept {
+    return size_type(CircularBufferSize);
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  node_type* operator[](size_type idx) const noexcept {
+    return m_buffer[idx % size()];
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  node_type*& operator[](size_type idx) noexcept {
+    return m_buffer[idx % size()];
+  }
+};
+
+template <class NodeType, class SizeType = size_t>
+struct non_owning_variable_size_circular_buffer {
+public:
+
+  using node_type = NodeType;
+  using size_type = SizeType;
+
+private:
+
+  ObservingRawPtr<node_type*> m_buffer = nullptr;
+  size_type m_size = 0;
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  non_owning_variable_size_circular_buffer(
+    ObservingRawPtr<node_type*> buffer,
+    size_type arg_size
+  ) noexcept
+    : m_buffer(buffer),
+      m_size(arg_size)
+  { }
+
+  non_owning_variable_size_circular_buffer() = default;
+  non_owning_variable_size_circular_buffer(non_owning_variable_size_circular_buffer const&) = delete;
+  non_owning_variable_size_circular_buffer(non_owning_variable_size_circular_buffer&&) = default;
+  non_owning_variable_size_circular_buffer& operator=(non_owning_variable_size_circular_buffer const&) = delete;
+  non_owning_variable_size_circular_buffer& operator=(non_owning_variable_size_circular_buffer&&) = default;
+  ~non_owning_variable_size_circular_buffer() = default;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  constexpr size_type size() const noexcept {
+    return m_size;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  node_type* operator[](size_type idx) const noexcept {
+    return m_buffer[idx % size()];
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  node_type*& operator[](size_type idx) noexcept {
+    return m_buffer[idx % size()];
+  }
+};
+
+/** Based on "Correct and Efficient Work-Stealing for Weak Memory Models,"
+ * PPoPP '13, https://www.di.ens.fr/~zappa/readings/ppopp13.pdf
+ *
+ */
+template <
+  class T,
+  class CircularBufferT,
+  class SizeType = int32_t
+>
+struct ChaseLevDeque {
+public:
+
+  using size_type = SizeType;
+  using value_type = T;
+  // Still using intrusive linked list for waiting queue
+  using node_type = SimpleSinglyLinkedListNode<>;
+
+private:
+
+  // TODO @tasking @new_feature DSH variable size circular buffer?
+
+  CircularBufferT m_array;
+  size_type m_top = 0;
+  size_type m_bottom = 0;
+
+
+public:
+
+  template <
+    class _ignore=void,
+    class=typename std::enable_if<
+      std::is_default_constructible<CircularBufferT>::value
+    >::type
+  >
+  ChaseLevDeque() : m_array() { }
+
+  explicit
+  ChaseLevDeque(CircularBufferT buffer)
+    : m_array(std::move(buffer))
+  { }
+
+  KOKKOS_INLINE_FUNCTION
+  bool empty() const {
+    // TODO @tasking @memory_order DSH memory order
+    return m_top > m_bottom - 1;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef<T>
+  pop() {
+    auto b = m_bottom - 1; // atomic load relaxed
+    auto& a = m_array; // atomic load relaxed
+    m_bottom = b; // atomic store relaxed
+    Kokkos::memory_fence(); // memory order seq_cst
+    auto t = m_top; // atomic load relaxed
+    OptionalRef<T> return_value;
+    if(t <= b) {
+      /* non-empty queue */
+      return_value = *static_cast<T*>(a[b]); // relaxed load
+      if(t == b) {
+        /* single last element in the queue. */
+        if(not Impl::atomic_compare_exchange_strong(&m_top, t, t+1, memory_order_seq_cst, memory_order_relaxed)) {
+          /* failed race, someone else stole it */
+          return_value = nullptr;
+        }
+        m_bottom = b + 1; // memory order relaxed
+      }
+    } else {
+      /* empty queue */
+      m_bottom = b + 1; // memory order relaxed
+    }
+    return return_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool push(node_type&& node)
+  {
+    // Just forward to the lvalue version
+    return push(node);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool push(node_type& node)
+  {
+    auto b = m_bottom; // memory order relaxed
+    auto t = Impl::atomic_load(&m_top, memory_order_acquire);
+    auto& a = m_array;
+    if(b - t > a.size() - 1) {
+      /* queue is full, resize */
+      //m_array = a->grow();
+      //a = m_array;
+      return false;
+    }
+    a[b] = &node; // relaxed
+    Impl::atomic_store(&m_bottom, b + 1, memory_order_release);
+    return true;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef<T>
+  steal() {
+    auto t = m_top; // TODO @tasking @memory_order DSH: atomic load acquire
+    Kokkos::memory_fence(); // seq_cst fence, so why does the above need to be acquire?
+    auto b = Impl::atomic_load(&m_bottom, memory_order_acquire);
+    OptionalRef<T> return_value;
+    if(t < b) {
+      /* Non-empty queue */
+      auto& a = m_array; // TODO @tasking @memory_order DSH: technically consume ordered, but acquire should be fine
+      Kokkos::load_fence(); // TODO @tasking @memory_order DSH memory order instead of fence
+      return_value = *static_cast<T*>(a[t]); // relaxed
+      if(not Impl::atomic_compare_exchange_strong(&m_top, t, t+1, memory_order_seq_cst, memory_order_relaxed)) {
+        return_value = nullptr;
+      }
+    }
+    return return_value;
+  }
+
+};
+
+/*
+      // The atomicity of this load was more important in the paper's version
+      // because that version had a circular buffer that could grow.  We're
+      // essentially using the memory order in this version as a fence, which
+      // may be unnecessary
+      auto buffer_ptr = (node_type***)&m_array.buffer;
+      auto a = Impl::atomic_load(buffer_ptr, memory_order_acquire); // technically consume ordered, but acquire should be fine
+      return_value = *static_cast<T*>(a[t % m_array->size]); // relaxed; we'd have to replace the m_array->size if we ever allow growth
+*/
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template <size_t CircularBufferSize>
+struct TaskQueueTraitsChaseLev {
+
+  template <class Task>
+  using ready_queue_type = ChaseLevDeque<
+    Task,
+    fixed_size_circular_buffer<SimpleSinglyLinkedListNode<>, CircularBufferSize, int32_t>,
+    int32_t
+  >;
+
+  template <class Task>
+  using waiting_queue_type = SingleConsumeOperationLIFO<Task>;
+
+  template <class Task>
+  using intrusive_task_base_type =
+    typename ready_queue_type<Task>::node_type;
+
+  static constexpr auto ready_queue_insertion_may_fail = true;
+
+};
+
+} // end namespace Impl
+} // end namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* defined KOKKOS_ENABLE_TASKDAG */
+#endif /* #ifndef KOKKOS_IMPL_LOCKFREEDEQUE_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
index 82fdee4399..0d472e98bb 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
@@ -85,7 +85,8 @@ setenv("MEMKIND_HBW_NODES", "1", 0);
   }
 
   // Protect declarations, to prevent "unused variable" warnings.
-#if defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_THREADS ) || defined( KOKKOS_ENABLE_OPENMPTARGET )
+#if defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_THREADS ) ||\
+    defined( KOKKOS_ENABLE_OPENMPTARGET ) || defined ( KOKKOS_ENABLE_HPX )
   const int num_threads = args.num_threads;
 #endif
 #if defined( KOKKOS_ENABLE_THREADS ) || defined( KOKKOS_ENABLE_OPENMPTARGET )
@@ -160,6 +161,21 @@ setenv("MEMKIND_HBW_NODES", "1", 0);
   }
 #endif
 
+#if defined( KOKKOS_ENABLE_HPX )
+  if( std::is_same< Kokkos::Experimental::HPX , Kokkos::DefaultExecutionSpace >::value ||
+      std::is_same< Kokkos::Experimental::HPX , Kokkos::HostSpace::execution_space >::value ) {
+      if(num_threads>0) {
+        Kokkos::Experimental::HPX::impl_initialize(num_threads);
+      } else {
+        Kokkos::Experimental::HPX::impl_initialize();
+      }
+      //std::cout << "Kokkos::initialize() fyi: HPX enabled and initialized" << std::endl ;
+  }
+  else {
+      //std::cout << "Kokkos::initialize() fyi: HPX enabled but not initialized" << std::endl ;
+  }
+#endif
+
 #if defined( KOKKOS_ENABLE_SERIAL )
   // Prevent "unused variable" warning for 'args' input struct.  If
   // Serial::initialize() ever needs to take arguments from the input
@@ -268,6 +284,8 @@ void finalize_internal( const bool all_spaces = false )
       Kokkos::Cuda::impl_finalize();
 #endif
   }
+#else
+  (void)all_spaces;
 #endif
 
 #if defined( KOKKOS_ENABLE_ROCM )
@@ -298,6 +316,15 @@ void finalize_internal( const bool all_spaces = false )
   }
 #endif
 
+#if defined( KOKKOS_ENABLE_HPX )
+  if( std::is_same< Kokkos::Experimental::HPX , Kokkos::DefaultExecutionSpace >::value ||
+      std::is_same< Kokkos::Experimental::HPX , Kokkos::HostSpace::execution_space >::value ||
+      all_spaces ) {
+    if(Kokkos::Experimental::HPX::impl_is_initialized())
+      Kokkos::Experimental::HPX::impl_finalize();
+  }
+#endif
+
 #if defined( KOKKOS_ENABLE_THREADS )
   if( std::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value ||
       std::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value ||
@@ -331,34 +358,38 @@ void fence_internal()
 
 #if defined( KOKKOS_ENABLE_CUDA )
   if( std::is_same< Kokkos::Cuda , Kokkos::DefaultExecutionSpace >::value ) {
-    Kokkos::Cuda::fence();
+    Kokkos::Cuda::impl_static_fence();
   }
 #endif
 
 #if defined( KOKKOS_ENABLE_ROCM )
   if( std::is_same< Kokkos::Experimental::ROCm , Kokkos::DefaultExecutionSpace >::value ) {
-    Kokkos::Experimental::ROCm::fence();
+    Kokkos::Experimental::ROCm().fence();
   }
 #endif
 
 #if defined( KOKKOS_ENABLE_OPENMP )
   if( std::is_same< Kokkos::OpenMP , Kokkos::DefaultExecutionSpace >::value ||
       std::is_same< Kokkos::OpenMP , Kokkos::HostSpace::execution_space >::value ) {
-    Kokkos::OpenMP::fence();
+    Kokkos::OpenMP::impl_static_fence();
   }
 #endif
 
+#if defined( KOKKOS_ENABLE_HPX )
+  Kokkos::Experimental::HPX::impl_static_fence();
+#endif
+
 #if defined( KOKKOS_ENABLE_THREADS )
   if( std::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value ||
       std::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value ) {
-    Kokkos::Threads::fence();
+    Kokkos::Threads::impl_static_fence();
   }
 #endif
 
 #if defined( KOKKOS_ENABLE_SERIAL )
   if( std::is_same< Kokkos::Serial , Kokkos::DefaultExecutionSpace >::value ||
       std::is_same< Kokkos::Serial , Kokkos::HostSpace::execution_space >::value ) {
-    Kokkos::Serial::fence();
+    Kokkos::Serial::impl_static_fence();
   }
 #endif
 
@@ -708,6 +739,12 @@ void print_configuration( std::ostream & out , const bool detail )
   msg << "yes" << std::endl;
 #else
   msg << "no" << std::endl;
+#endif
+  msg << "  KOKKOS_ENABLE_HPX: ";
+#ifdef KOKKOS_ENABLE_HPX
+  msg << "yes" << std::endl;
+#else
+  msg << "no" << std::endl;
 #endif
   msg << "  KOKKOS_ENABLE_THREADS: ";
 #ifdef KOKKOS_ENABLE_THREADS
@@ -957,6 +994,9 @@ void print_configuration( std::ostream & out , const bool detail )
 #ifdef KOKKOS_ENABLE_OPENMP
   OpenMP::print_configuration(msg, detail);
 #endif
+#ifdef KOKKOS_ENABLE_HPX
+  Experimental::HPX::print_configuration(msg, detail);
+#endif
 #if defined( KOKKOS_ENABLE_THREADS )
   Threads::print_configuration(msg, detail);
 #endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_EBO.hpp b/lib/kokkos/core/src/impl/Kokkos_EBO.hpp
new file mode 100644
index 0000000000..69bb74e2c5
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_EBO.hpp
@@ -0,0 +1,343 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_EBO_HPP
+#define KOKKOS_EBO_HPP
+
+//----------------------------------------------------------------------------
+
+#include <Kokkos_Macros.hpp>
+
+#include <Kokkos_Core_fwd.hpp>
+//----------------------------------------------------------------------------
+
+
+#include <utility>
+#include <type_traits>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template <int I>
+struct NotOnDeviceCtorDisambiguator { };
+
+template <class... Args>
+struct NoCtorsNotOnDevice : std::false_type { };
+
+template <class... Args>
+struct DefaultCtorNotOnDevice : std::false_type { };
+
+template <>
+struct DefaultCtorNotOnDevice<> : std::true_type { };
+
+template <class T, bool Empty, template <class...> class CtorNotOnDevice = NoCtorsNotOnDevice>
+struct EBOBaseImpl;
+
+template <class T, template <class...> class CtorNotOnDevice>
+struct EBOBaseImpl<T, true, CtorNotOnDevice> {
+
+  /*
+   * Workaround for constexpr in C++11: we need to still call T(args...), but we
+   * can't do so in the body of a constexpr function (in C++11), and there's no
+   * data member to construct into. But we can construct into an argument
+   * of a delegating constructor...
+   */
+  // TODO @minor DSH the destructor gets called too early with this workaround
+  struct _constexpr_14_workaround_tag { };
+  struct _constexpr_14_workaround_no_device_tag { };
+  KOKKOS_FORCEINLINE_FUNCTION
+  constexpr EBOBaseImpl(_constexpr_14_workaround_tag, T&&) noexcept { }
+  inline constexpr EBOBaseImpl(_constexpr_14_workaround_no_device_tag, T&&) noexcept { }
+
+  template <
+    class... Args,
+    class _ignored = void,
+    typename std::enable_if<
+      std::is_void<_ignored>::value
+      && std::is_constructible<T, Args...>::value
+      && !CtorNotOnDevice<Args...>::value,
+      int
+    >::type = 0
+  >
+  KOKKOS_FORCEINLINE_FUNCTION
+  constexpr explicit
+  EBOBaseImpl(
+    Args&&... args
+  ) noexcept(noexcept(T(std::forward<Args>(args)...)))
+    // still call the constructor
+    : EBOBaseImpl(_constexpr_14_workaround_tag{}, T(std::forward<Args>(args)...))
+  { }
+
+  template <
+    class... Args,
+    class _ignored=void,
+    typename std::enable_if<
+      std::is_void<_ignored>::value
+      && std::is_constructible<T, Args...>::value
+      && CtorNotOnDevice<Args...>::value,
+      long
+    >::type = 0
+  >
+  inline constexpr explicit
+  EBOBaseImpl(
+    Args&&... args
+  ) noexcept(noexcept(T(std::forward<Args>(args)...)))
+    // still call the constructor
+    : EBOBaseImpl(_constexpr_14_workaround_no_device_tag{}, T(std::forward<Args>(args)...))
+  { }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  constexpr EBOBaseImpl(EBOBaseImpl const&) = default;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  constexpr EBOBaseImpl(EBOBaseImpl&&) = default;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  KOKKOS_CONSTEXPR_14
+  EBOBaseImpl& operator=(EBOBaseImpl const&) = default;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  KOKKOS_CONSTEXPR_14
+  EBOBaseImpl& operator=(EBOBaseImpl&&) = default;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  ~EBOBaseImpl() = default;
+
+  KOKKOS_INLINE_FUNCTION
+  KOKKOS_CONSTEXPR_14
+  T& _ebo_data_member() & {
+    return *reinterpret_cast<T*>(this);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  constexpr
+  T const& _ebo_data_member() const & {
+    return *reinterpret_cast<T const*>(this);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T volatile& _ebo_data_member() volatile & {
+    return *reinterpret_cast<T volatile*>(this);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T const volatile& _ebo_data_member() const volatile & {
+    return *reinterpret_cast<T const volatile*>(this);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  KOKKOS_CONSTEXPR_14
+  T&& _ebo_data_member() && {
+    return std::move(*reinterpret_cast<T*>(this));
+  }
+
+};
+
+template <class T, template <class...> class CTorsNotOnDevice>
+struct EBOBaseImpl<T, false, CTorsNotOnDevice> {
+
+  T m_ebo_object;
+
+  template <
+    class... Args,
+    class _ignored=void,
+    typename std::enable_if<
+      std::is_void<_ignored>::value
+        && !CTorsNotOnDevice<Args...>::value
+        && std::is_constructible<T, Args...>::value,
+      int
+    >::type = 0
+  >
+  KOKKOS_FORCEINLINE_FUNCTION
+  constexpr explicit
+  EBOBaseImpl(
+    Args&&... args
+  ) noexcept(noexcept(T(std::forward<Args>(args)...)))
+    : m_ebo_object(std::forward<Args>(args)...)
+  { }
+
+  template <
+    class... Args,
+    class _ignored=void,
+    typename std::enable_if<
+      std::is_void<_ignored>::value
+        && CTorsNotOnDevice<Args...>::value
+        && std::is_constructible<T, Args...>::value,
+      long
+    >::type = 0
+  >
+  inline
+  constexpr explicit
+  EBOBaseImpl(
+    Args&&... args
+  ) noexcept(noexcept(T(std::forward<Args>(args)...)))
+    : m_ebo_object(std::forward<Args>(args)...)
+  { }
+
+
+  // TODO @tasking @minor DSH noexcept in the right places?
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  constexpr
+  EBOBaseImpl(EBOBaseImpl const&) = default;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  constexpr
+  EBOBaseImpl(EBOBaseImpl&&) noexcept = default;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  KOKKOS_CONSTEXPR_14
+  EBOBaseImpl& operator=(EBOBaseImpl const&) = default;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  KOKKOS_CONSTEXPR_14
+  EBOBaseImpl& operator=(EBOBaseImpl&&) = default;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  ~EBOBaseImpl() = default;
+
+  KOKKOS_INLINE_FUNCTION
+  T& _ebo_data_member() & {
+    return m_ebo_object;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T const& _ebo_data_member() const & {
+    return m_ebo_object;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T volatile& _ebo_data_member() volatile & {
+    return m_ebo_object;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T const volatile& _ebo_data_member() const volatile & {
+    return m_ebo_object;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T&& _ebo_data_member() && {
+    return m_ebo_object;
+  }
+
+};
+
+/**
+ *
+ * @tparam T
+ */
+template <class T, template <class...> class CtorsNotOnDevice=NoCtorsNotOnDevice>
+struct StandardLayoutNoUniqueAddressMemberEmulation
+  : EBOBaseImpl<T, std::is_empty<T>::value, CtorsNotOnDevice>
+{
+private:
+
+  using ebo_base_t = EBOBaseImpl<T, std::is_empty<T>::value, CtorsNotOnDevice>;
+
+public:
+
+  using ebo_base_t::ebo_base_t;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  KOKKOS_CONSTEXPR_14
+  T& no_unique_address_data_member() & {
+    return this->ebo_base_t::_ebo_data_member();
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  constexpr
+  T const& no_unique_address_data_member() const & {
+    return this->ebo_base_t::_ebo_data_member();
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  T volatile& no_unique_address_data_member() volatile & {
+    return this->ebo_base_t::_ebo_data_member();
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  T const volatile& no_unique_address_data_member() const volatile & {
+    return this->ebo_base_t::_ebo_data_member();
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  KOKKOS_CONSTEXPR_14
+  T&& no_unique_address_data_member() && {
+    return this->ebo_base_t::_ebo_data_member();
+  }
+};
+
+/**
+ *
+ * @tparam T
+ */
+template <class T, template <class...> class CtorsNotOnDevice=NoCtorsNotOnDevice>
+class NoUniqueAddressMemberEmulation
+  : private StandardLayoutNoUniqueAddressMemberEmulation<T, CtorsNotOnDevice>
+{
+private:
+
+  using base_t = StandardLayoutNoUniqueAddressMemberEmulation<T, CtorsNotOnDevice>;
+
+public:
+
+  using base_t::base_t;
+  using base_t::no_unique_address_data_member;
+
+};
+
+
+} // end namespace Impl
+} // end namespace Kokkos
+
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+
+#endif /* #ifndef KOKKOS_EBO_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.hpp b/lib/kokkos/core/src/impl/Kokkos_Error.hpp
index e7d5f9344c..3d634fe5d1 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Error.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Error.hpp
@@ -51,6 +51,10 @@
 #include <Cuda/Kokkos_Cuda_abort.hpp>
 #endif
 
+#ifndef KOKKOS_ABORT_MESSAGE_BUFFER_SIZE
+#  define KOKKOS_ABORT_MESSAGE_BUFFER_SIZE 2048
+#endif // ifndef KOKKOS_ABORT_MESSAGE_BUFFER_SIZE
+
 namespace Kokkos {
 namespace Impl {
 
@@ -83,6 +87,50 @@ void abort( const char * const message ) {
 
 }
 
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+
+#if !defined(NDEBUG) || defined(KOKKOS_ENFORCE_CONTRACTS) || defined(KOKKOS_DEBUG)
+#  define KOKKOS_EXPECTS(...) \
+  { \
+    if(!bool(__VA_ARGS__)) { \
+      ::Kokkos::abort( \
+        "Kokkos contract violation:\n  " \
+        "  Expected precondition `" #__VA_ARGS__ "` evaluated false." \
+      ); \
+    } \
+  }
+#  define KOKKOS_ENSURES(...) \
+  { \
+    if(!bool(__VA_ARGS__)) { \
+      ::Kokkos::abort( \
+        "Kokkos contract violation:\n  " \
+        "  Ensured postcondition `" #__VA_ARGS__ "` evaluated false." \
+      ); \
+    } \
+  }
+// some projects already define this for themselves, so don't mess them up
+#  ifndef KOKKOS_ASSERT
+#    define KOKKOS_ASSERT(...) \
+  { \
+    if(!bool(__VA_ARGS__)) { \
+      ::Kokkos::abort( \
+        "Kokkos contract violation:\n  " \
+        "  Asserted condition `" #__VA_ARGS__ "` evaluated false." \
+      ); \
+    } \
+  }
+#  endif // ifndef KOKKOS_ASSERT
+#else // not debug mode
+#  define KOKKOS_EXPECTS(...)
+#  define KOKKOS_ENSURES(...)
+#  ifndef KOKKOS_ASSERT
+#    define KOKKOS_ASSERT(...)
+#  endif // ifndef KOKKOS_ASSERT
+#endif // end debug mode ifdefs
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_FixedBufferMemoryPool.hpp b/lib/kokkos/core/src/impl/Kokkos_FixedBufferMemoryPool.hpp
new file mode 100644
index 0000000000..3053d8d9d0
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_FixedBufferMemoryPool.hpp
@@ -0,0 +1,307 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2019) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_KOKKOS_FIXEDBUFFERMEMORYPOOL_HPP
+#define KOKKOS_IMPL_KOKKOS_FIXEDBUFFERMEMORYPOOL_HPP
+
+#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_Atomic.hpp>
+
+#include <Kokkos_PointerOwnership.hpp>
+#include <impl/Kokkos_SimpleTaskScheduler.hpp>
+
+namespace Kokkos {
+namespace Impl {
+
+template <
+  class DeviceType,
+  size_t Size,
+  size_t Align=1,
+  class SizeType = typename DeviceType::execution_space::size_type
+>
+class FixedBlockSizeMemoryPool
+  : private MemorySpaceInstanceStorage<typename DeviceType::memory_space>
+{
+public:
+
+  using memory_space = typename DeviceType::memory_space;
+  using size_type = SizeType;
+
+private:
+
+  using memory_space_storage_base = MemorySpaceInstanceStorage<typename DeviceType::memory_space>;
+  using tracker_type = Kokkos::Impl::SharedAllocationTracker;
+  using record_type = Kokkos::Impl::SharedAllocationRecord<memory_space>;
+
+  struct alignas(Align) Block { union { char ignore; char data[Size]; }; };
+
+  static constexpr auto actual_size = sizeof(Block);
+
+  // TODO shared allocation tracker
+  // TODO @optimization put the index values on different cache lines (CPU) or pages (GPU)?
+
+  tracker_type m_tracker = { };
+  size_type m_num_blocks = 0;
+  size_type m_first_free_idx = 0;
+  size_type m_last_free_idx = 0;
+  Kokkos::OwningRawPtr<Block> m_first_block = nullptr;
+  Kokkos::OwningRawPtr<size_type> m_free_indices = nullptr;
+
+  enum : size_type { IndexInUse = ~size_type(0) };
+
+public:
+
+  FixedBlockSizeMemoryPool(
+    memory_space const& mem_space,
+    size_type num_blocks
+  ) : memory_space_storage_base(mem_space),
+      m_tracker(),
+      m_num_blocks(num_blocks),
+      m_first_free_idx(0),
+      m_last_free_idx(num_blocks)
+  {
+    // TODO alignment?
+    auto block_record = record_type::allocate(
+      mem_space, "FixedBlockSizeMemPool_blocks", num_blocks * sizeof(Block)
+    );
+    KOKKOS_ASSERT(intptr_t(block_record->data()) % Align == 0);
+    m_tracker.assign_allocated_record_to_uninitialized(block_record);
+    m_first_block = (Block*)block_record->data();
+
+    auto idx_record = record_type::allocate(
+      mem_space, "FixedBlockSizeMemPool_blocks", num_blocks * sizeof(size_type)
+    );
+    KOKKOS_ASSERT(intptr_t(idx_record->data()) % alignof(size_type) == 0);
+    m_tracker.assign_allocated_record_to_uninitialized(idx_record);
+    m_free_indices = (size_type*)idx_record->data();
+
+    for(size_type i = 0; i < num_blocks; ++i) {
+      m_free_indices[i] = i;
+    }
+
+    Kokkos::memory_fence();
+  }
+
+  // For compatibility with MemoryPool<>
+  FixedBlockSizeMemoryPool(
+    memory_space const& mem_space,
+    size_t mempool_capacity,
+    unsigned, unsigned, unsigned
+  ) : FixedBlockSizeMemoryPool(mem_space, mempool_capacity / actual_size)
+  { /* forwarding ctor, must be empty */ }
+
+  KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool() = default;
+  KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool&&) = default;
+  KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool const&) = default;
+  KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool&&) = default;
+  KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool const&) = default;
+
+
+  KOKKOS_INLINE_FUNCTION
+  void* allocate(size_type alloc_size) const noexcept
+  {
+    KOKKOS_EXPECTS(alloc_size <= Size);
+    auto free_idx_counter = Kokkos::atomic_fetch_add((volatile size_type*)&m_first_free_idx, size_type(1));
+    auto free_idx_idx = free_idx_counter % m_num_blocks;
+
+    // We don't have exclusive access to m_free_indices[free_idx_idx] because
+    // the allocate counter might have lapped us since we incremented it
+    auto current_free_idx = m_free_indices[free_idx_idx];
+    size_type free_idx = IndexInUse;
+    free_idx =
+      Kokkos::atomic_compare_exchange(&m_free_indices[free_idx_idx], current_free_idx, free_idx);
+    Kokkos::memory_fence();
+
+    // TODO figure out how to decrement here?
+
+    if(free_idx == IndexInUse) {
+      return nullptr;
+    }
+    else {
+      return (void*)&m_first_block[free_idx];
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void deallocate(void* ptr, size_type alloc_size) const noexcept
+  {
+    // figure out which block we are
+    auto offset = intptr_t(ptr) - intptr_t(m_first_block);
+
+    KOKKOS_EXPECTS(offset % actual_size == 0 && offset/actual_size < m_num_blocks);
+
+    Kokkos::memory_fence();
+    auto last_idx_idx = Kokkos::atomic_fetch_add((volatile size_type*)&m_last_free_idx, size_type(1));
+    last_idx_idx %= m_num_blocks;
+    m_free_indices[last_idx_idx] = offset / actual_size;
+  }
+
+};
+
+#if 0
+template <
+  class DeviceType,
+  size_t Size,
+  size_t Align=1,
+  class SizeType = typename DeviceType::execution_space::size_type
+>
+class FixedBlockSizeChaseLevMemoryPool
+  : private MemorySpaceInstanceStorage<typename DeviceType::memory_space>
+{
+public:
+
+  using memory_space = typename DeviceType::memory_space;
+  using size_type = SizeType;
+
+private:
+
+  using memory_space_storage_base = MemorySpaceInstanceStorage<typename DeviceType::memory_space>;
+  using tracker_type = Kokkos::Impl::SharedAllocationTracker;
+  using record_type = Kokkos::Impl::SharedAllocationRecord<memory_space>;
+
+  struct alignas(Align) Block { union { char ignore; char data[Size]; }; };
+
+  static constexpr auto actual_size = sizeof(Block);
+
+  tracker_type m_tracker = { };
+  size_type m_num_blocks = 0;
+  size_type m_first_free_idx = 0;
+  size_type m_last_free_idx = 0;
+
+
+  enum : size_type { IndexInUse = ~size_type(0) };
+
+public:
+
+  FixedBlockSizeMemoryPool(
+    memory_space const& mem_space,
+    size_type num_blocks
+  ) : memory_space_storage_base(mem_space),
+    m_tracker(),
+    m_num_blocks(num_blocks),
+    m_first_free_idx(0),
+    m_last_free_idx(num_blocks)
+  {
+    // TODO alignment?
+    auto block_record = record_type::allocate(
+      mem_space, "FixedBlockSizeMemPool_blocks", num_blocks * sizeof(Block)
+    );
+    KOKKOS_ASSERT(intptr_t(block_record->data()) % Align == 0);
+    m_tracker.assign_allocated_record_to_uninitialized(block_record);
+    m_first_block = (Block*)block_record->data();
+
+    auto idx_record = record_type::allocate(
+      mem_space, "FixedBlockSizeMemPool_blocks", num_blocks * sizeof(size_type)
+    );
+    KOKKOS_ASSERT(intptr_t(idx_record->data()) % alignof(size_type) == 0);
+    m_tracker.assign_allocated_record_to_uninitialized(idx_record);
+    m_free_indices = (size_type*)idx_record->data();
+
+    for(size_type i = 0; i < num_blocks; ++i) {
+      m_free_indices[i] = i;
+    }
+
+    Kokkos::memory_fence();
+  }
+
+  // For compatibility with MemoryPool<>
+  FixedBlockSizeMemoryPool(
+    memory_space const& mem_space,
+    size_t mempool_capacity,
+    unsigned, unsigned, unsigned
+  ) : FixedBlockSizeMemoryPool(mem_space, mempool_capacity / actual_size)
+  { /* forwarding ctor, must be empty */ }
+
+  KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool() = default;
+  KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool&&) = default;
+  KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool const&) = default;
+  KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool&&) = default;
+  KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool const&) = default;
+
+
+  KOKKOS_INLINE_FUNCTION
+  void* allocate(size_type alloc_size) const noexcept
+  {
+    KOKKOS_EXPECTS(alloc_size <= Size);
+    auto free_idx_counter = Kokkos::atomic_fetch_add((volatile size_type*)&m_first_free_idx, size_type(1));
+    auto free_idx_idx = free_idx_counter % m_num_blocks;
+
+    // We don't have exclusive access to m_free_indices[free_idx_idx] because
+    // the allocate counter might have lapped us since we incremented it
+    auto current_free_idx = m_free_indices[free_idx_idx];
+    size_type free_idx = IndexInUse;
+    free_idx =
+      Kokkos::atomic_compare_exchange(&m_free_indices[free_idx_idx], current_free_idx, free_idx);
+    Kokkos::memory_fence();
+
+    // TODO figure out how to decrement here?
+
+    if(free_idx == IndexInUse) {
+      return nullptr;
+    }
+    else {
+      return (void*)&m_first_block[free_idx];
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void deallocate(void* ptr, size_type alloc_size) const noexcept
+  {
+    // figure out which block we are
+    auto offset = intptr_t(ptr) - intptr_t(m_first_block);
+
+    KOKKOS_EXPECTS(offset % actual_size == 0 && offset/actual_size < m_num_blocks);
+
+    Kokkos::memory_fence();
+    auto last_idx_idx = Kokkos::atomic_fetch_add((volatile size_type*)&m_last_free_idx, size_type(1));
+    last_idx_idx %= m_num_blocks;
+    m_free_indices[last_idx_idx] = offset / actual_size;
+  }
+
+};
+#endif
+
+} // end namespace Impl
+} // end namespace Kokkos
+
+#endif //KOKKOS_IMPL_KOKKOS_FIXEDBUFFERMEMORYPOOL_HPP
diff --git a/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp b/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp
index 7d4ffb85c1..ea3480b48b 100644
--- a/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp
@@ -1432,7 +1432,10 @@ namespace Impl {
   template<typename ValueType, class JoinOp>
   struct JoinLambdaAdapter<ValueType, JoinOp, decltype( FunctorValueJoinFunction< JoinOp , void >::enable_if( & JoinOp::join ) )> {
     typedef ValueType value_type;
-    typedef StaticAssertSame<ValueType,typename JoinOp::value_type> assert_value_types_match;
+    static_assert(
+        std::is_same<ValueType,typename JoinOp::value_type>::value,
+        "JoinLambdaAdapter static_assert Fail: ValueType != JoinOp::value_type");
+
     const JoinOp& lambda;
     KOKKOS_INLINE_FUNCTION
     JoinLambdaAdapter(const JoinOp& lambda_):lambda(lambda_) {}
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
index d8cb7593bf..848746d265 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
@@ -420,15 +420,19 @@ SharedAllocationRecord< Kokkos::HostSpace , void >::get_record( void * alloc_ptr
 }
 
 // Iterate records to print orphaned memory ...
+#ifdef KOKKOS_DEBUG
 void SharedAllocationRecord< Kokkos::HostSpace , void >::
 print_records( std::ostream & s , const Kokkos::HostSpace & , bool detail )
 {
-#ifdef KOKKOS_DEBUG
   SharedAllocationRecord< void , void >::print_host_accessible_records( s , "HostSpace" , & s_root_record , detail );
-#else
-  throw_runtime_exception("SharedAllocationRecord<HostSpace>::print_records only works with KOKKOS_DEBUG enabled");
-#endif
 }
+#else
+void SharedAllocationRecord< Kokkos::HostSpace , void >::
+print_records( std::ostream & , const Kokkos::HostSpace & , bool )
+{
+  throw_runtime_exception("SharedAllocationRecord<HostSpace>::print_records only works with KOKKOS_DEBUG enabled");
+}
+#endif
 
 } // namespace Impl
 } // namespace Kokkos
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.cpp
new file mode 100644
index 0000000000..21b95f6985
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.cpp
@@ -0,0 +1,134 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include "Kokkos_Core.hpp"
+#include "Kokkos_HostSpace_deepcopy.hpp"
+
+namespace Kokkos {
+
+namespace Impl {
+
+#ifndef KOKKOS_IMPL_HOST_DEEP_COPY_SERIAL_LIMIT
+#define KOKKOS_IMPL_HOST_DEEP_COPY_SERIAL_LIMIT 10*8192
+#endif
+
+void hostspace_parallel_deepcopy(void * dst, const void * src, ptrdiff_t n) {
+  if((n<KOKKOS_IMPL_HOST_DEEP_COPY_SERIAL_LIMIT) || (Kokkos::DefaultHostExecutionSpace().concurrency()==1)) {
+    std::memcpy(dst,src,n);
+    return;
+  }
+
+  typedef Kokkos::RangePolicy<Kokkos::DefaultHostExecutionSpace> policy_t;
+
+  // Both src and dst are aligned the same way with respect to 8 byte words
+  if(reinterpret_cast<ptrdiff_t>(src)%8 == reinterpret_cast<ptrdiff_t>(dst)%8) {
+    char* dst_c = reinterpret_cast<char*>(dst);
+    const char* src_c = reinterpret_cast<const char*>(src);
+    int count = 0;
+    // get initial bytes copied
+    while(reinterpret_cast<ptrdiff_t>(dst_c)%8!=0) {
+      *dst_c=*src_c;
+      dst_c++; src_c++; count++;
+    }
+
+    // copy the bulk of the data
+    double* dst_p = reinterpret_cast<double*>(dst_c);
+    const double* src_p = reinterpret_cast<const double*>(src_c);
+    Kokkos::parallel_for("Kokkos::Impl::host_space_deepcopy_double",policy_t(0,(n-count)/8),[=](const ptrdiff_t i) {
+      dst_p[i] = src_p[i];
+    });
+
+    // get final data copied
+    dst_c += ((n-count)/8) * 8;
+    src_c += ((n-count)/8) * 8;
+    char* dst_end = reinterpret_cast<char*>(dst)+n;
+    while(dst_c != dst_end) {
+      *dst_c = *src_c;
+      dst_c++; src_c++;
+    }
+    return;
+  }
+
+  // Both src and dst are aligned the same way with respect to 4 byte words
+  if(reinterpret_cast<ptrdiff_t>(src)%4 == reinterpret_cast<ptrdiff_t>(dst)%4) {
+    char* dst_c = reinterpret_cast<char*>(dst);
+    const char* src_c = reinterpret_cast<const char*>(src);
+    int count = 0;
+    // get initial bytes copied
+    while(reinterpret_cast<ptrdiff_t>(dst_c)%4!=0) {
+      *dst_c=*src_c;
+      dst_c++; src_c++; count++;
+    }
+
+    // copy the bulk of the data
+    int32_t* dst_p = reinterpret_cast<int32_t*>(dst_c);
+    const int32_t* src_p = reinterpret_cast<const int32_t*>(src_c);
+    Kokkos::parallel_for("Kokkos::Impl::host_space_deepcopy_int",policy_t(0,(n-count)/4),[=](const ptrdiff_t i) {
+      dst_p[i] = src_p[i];
+    });
+
+    // get final data copied
+    dst_c += ((n-count)/4) * 4;
+    src_c += ((n-count)/4) * 4;
+    char* dst_end = reinterpret_cast<char*>(dst)+n;
+    while(dst_c != dst_end) {
+      *dst_c = *src_c;
+      dst_c++; src_c++;
+    }
+    return;
+  }
+
+  // Src and dst are not aligned the same way, we can only to byte wise copy.
+  {
+    char* dst_p = reinterpret_cast<char*>(dst);
+    const char* src_p = reinterpret_cast<const char*>(src);
+    Kokkos::parallel_for("Kokkos::Impl::host_space_deepcopy_char",policy_t(0,n),[=](const ptrdiff_t i) {
+      dst_p[i] = src_p[i];
+    });
+  }
+}
+
+} // namespace Impl
+
+} // namespace Kokkos
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.hpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.hpp
new file mode 100644
index 0000000000..b8aea95363
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.hpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+#include<cstdint>
+
+namespace Kokkos {
+
+namespace Impl {
+
+void hostspace_parallel_deepcopy(void * dst, const void * src, ptrdiff_t n);
+
+} // namespace Impl
+
+} // namespace Kokkos
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
index fff48e87f6..f44a13c574 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
@@ -52,6 +52,8 @@
 #include <impl/Kokkos_FunctorAnalysis.hpp>
 #include <impl/Kokkos_HostBarrier.hpp>
 
+#include <limits> // std::numeric_limits
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
@@ -477,6 +479,9 @@ class HostThreadTeamMember {
 public:
 
   using scratch_memory_space = typename HostExecSpace::scratch_memory_space ;
+  using execution_space = HostExecSpace;
+  using thread_team_member = HostThreadTeamMember;
+  using host_thread_team_member = HostThreadTeamMember;
 
 private:
 
@@ -490,8 +495,8 @@ public:
   constexpr HostThreadTeamMember( HostThreadTeamData & arg_data ) noexcept
     : m_scratch( arg_data.team_shared() , arg_data.team_shared_bytes() )
     , m_data( arg_data )
-    , m_league_rank(0)
-    , m_league_size(1)
+    , m_league_rank(arg_data.m_league_rank)
+    , m_league_size(arg_data.m_league_size)
     {}
 
   constexpr HostThreadTeamMember( HostThreadTeamData & arg_data
@@ -630,6 +635,12 @@ public:
   KOKKOS_INLINE_FUNCTION
   typename std::enable_if< is_reducer< ReducerType >::value >::type
   team_reduce( ReducerType const & reducer ) const noexcept
+  { team_reduce(reducer,reducer.reference()); }
+
+  template< typename ReducerType >
+  KOKKOS_INLINE_FUNCTION
+  typename std::enable_if< is_reducer< ReducerType >::value >::type
+  team_reduce( ReducerType const & reducer, typename ReducerType::value_type contribution ) const noexcept
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
     {
       if ( 1 < m_data.m_team_size ) {
@@ -640,7 +651,7 @@ public:
           // Non-root copies to their local buffer:
           /*reducer.copy( (value_type*) m_data.team_reduce_local()
                       , reducer.data() );*/
-          *((value_type*) m_data.team_reduce_local()) = reducer.reference();
+          *((value_type*) m_data.team_reduce_local()) = contribution;
         }
 
         // Root does not overwrite shared memory until all threads arrive
@@ -656,12 +667,13 @@ public:
             value_type * const src =
               (value_type*) m_data.team_member(i)->team_reduce_local();
 
-            reducer.join( reducer.reference(), *src);
+            reducer.join( contribution, *src);
           }
 
           // Copy result to root member's buffer:
           // reducer.copy( (value_type*) m_data.team_reduce() , reducer.data() );
-          *((value_type*) m_data.team_reduce()) = reducer.reference();
+          *((value_type*) m_data.team_reduce()) = contribution;
+          reducer.reference() = contribution;
           m_data.team_rendezvous_release();
           // This thread released all other threads from 'team_rendezvous'
           // with a return value of 'false'
@@ -670,6 +682,8 @@ public:
           // Copy from root member's buffer:
           reducer.reference() = *((value_type*) m_data.team_reduce());
         }
+      } else {
+        reducer.reference() = contribution;
       }
     }
 #else
@@ -795,50 +809,105 @@ public:
 
 namespace Kokkos {
 
-template<class Space,typename iType>
+template<typename iType, typename Member>
 KOKKOS_INLINE_FUNCTION
-Impl::TeamThreadRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> >
-TeamThreadRange( Impl::HostThreadTeamMember<Space> const & member
-               , iType const & count )
+Impl::TeamThreadRangeBoundariesStruct<iType, Member>
+TeamThreadRange(
+  Member const & member,
+  iType count,
+  typename std::enable_if<
+    Impl::is_thread_team_member<Member>::value
+  >::type const** = nullptr
+)
 {
   return
     Impl::TeamThreadRangeBoundariesStruct
-      <iType,Impl::HostThreadTeamMember<Space> >(member,0,count);
+      <iType, Member>(member,0,count);
 }
 
-template<class Space, typename iType1, typename iType2>
+template<typename iType1, typename iType2, typename Member>
 KOKKOS_INLINE_FUNCTION
-Impl::TeamThreadRangeBoundariesStruct
-  < typename std::common_type< iType1, iType2 >::type
-  , Impl::HostThreadTeamMember<Space> >
-TeamThreadRange( Impl::HostThreadTeamMember<Space> const & member
-               , iType1 const & begin , iType2 const & end )
+Impl::TeamThreadRangeBoundariesStruct<
+  typename std::common_type< iType1, iType2 >::type, Member
+>
+TeamThreadRange(
+  Member const & member,
+  iType1 begin,
+  iType2 end,
+  typename std::enable_if<
+    Impl::is_thread_team_member<Member>::value
+  >::type const** = nullptr
+)
 {
   return
     Impl::TeamThreadRangeBoundariesStruct
       < typename std::common_type< iType1, iType2 >::type
-      , Impl::HostThreadTeamMember<Space> >( member , begin , end );
+      , Member >( member , begin , end );
 }
 
-template<class Space, typename iType>
+template<typename iType, typename Member>
 KOKKOS_INLINE_FUNCTION
-Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> >
-ThreadVectorRange
-  ( Impl::HostThreadTeamMember<Space> const & member
-  , const iType & count )
+Impl::TeamThreadRangeBoundariesStruct<iType, Member>
+TeamVectorRange(
+  Member const & member,
+  iType count,
+  typename std::enable_if<
+    Impl::is_thread_team_member<Member>::value
+  >::type const** = nullptr
+)
 {
-  return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> >(member,count);
+  return
+    Impl::TeamThreadRangeBoundariesStruct
+      <iType, Member>(member,0,count);
 }
 
-template<class Space, typename iType>
+template<typename iType1, typename iType2, typename Member>
 KOKKOS_INLINE_FUNCTION
-Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> >
-ThreadVectorRange
-  ( Impl::HostThreadTeamMember<Space> const & member
-  , const iType & arg_begin
-  , const iType & arg_end )
+Impl::TeamThreadRangeBoundariesStruct<
+  typename std::common_type< iType1, iType2 >::type, Member
+>
+TeamVectorRange(
+  Member const & member,
+  iType1 begin,
+  iType2 end,
+  typename std::enable_if<
+    Impl::is_thread_team_member<Member>::value
+  >::type const** = nullptr
+)
 {
-  return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> >(member,arg_begin,arg_end);
+  return
+    Impl::TeamThreadRangeBoundariesStruct
+      < typename std::common_type< iType1, iType2 >::type
+      , Member >( member , begin , end );
+}
+
+template<typename iType, typename Member>
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorRangeBoundariesStruct<iType, Member>
+ThreadVectorRange(
+  Member const & member,
+  iType count,
+  typename std::enable_if<
+    Impl::is_thread_team_member<Member>::value
+  >::type const** = nullptr
+)
+{
+  return Impl::ThreadVectorRangeBoundariesStruct<iType, Member>(member,count);
+}
+
+template<typename iType, typename Member>
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorRangeBoundariesStruct<iType, Member>
+ThreadVectorRange(
+  Member const & member,
+  iType arg_begin,
+  iType arg_end,
+  typename std::enable_if<
+    Impl::is_thread_team_member<Member>::value
+  >::type const** = nullptr
+)
+{
+  return Impl::ThreadVectorRangeBoundariesStruct<iType, Member>(member,arg_begin,arg_end);
 }
 
 //----------------------------------------------------------------------------
@@ -848,11 +917,14 @@ ThreadVectorRange
  *
  * The range [0..N) is mapped to all threads of the the calling thread team.
 */
-template<typename iType, class Space, class Closure>
+template<typename iType, class Closure, class Member>
 KOKKOS_INLINE_FUNCTION
 void parallel_for
-  ( Impl::TeamThreadRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> > const & loop_boundaries
+  ( Impl::TeamThreadRangeBoundariesStruct<iType, Member> const & loop_boundaries
   , Closure const & closure
+  , typename std::enable_if<
+      Impl::is_host_thread_team_member<Member>::value
+    >::type const** = nullptr
   )
 {
   for( iType i = loop_boundaries.start
@@ -862,11 +934,14 @@ void parallel_for
   }
 }
 
-template<typename iType, class Space, class Closure>
+template<typename iType, class Closure, class Member>
 KOKKOS_INLINE_FUNCTION
 void parallel_for
-  ( Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> > const & loop_boundaries
+  ( Impl::ThreadVectorRangeBoundariesStruct<iType, Member> const & loop_boundaries
   , Closure const & closure
+  , typename std::enable_if<
+      Impl::is_host_thread_team_member<Member>::value
+    >::type const** = nullptr
   )
 {
   #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
@@ -881,40 +956,47 @@ void parallel_for
 
 //----------------------------------------------------------------------------
 
-template< typename iType, class Space, class Closure, class Reducer >
+template< typename iType, class Closure, class Reducer, class Member >
 KOKKOS_INLINE_FUNCTION
-typename std::enable_if< Kokkos::is_reducer< Reducer >::value >::type
+typename std::enable_if<
+  Kokkos::is_reducer< Reducer >::value
+  && Impl::is_host_thread_team_member<Member>::value
+>::type
 parallel_reduce
-  ( Impl::TeamThreadRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> >
+  ( Impl::TeamThreadRangeBoundariesStruct<iType, Member>
              const & loop_boundaries
   , Closure  const & closure
   , Reducer  const & reducer
   )
 {
-  reducer.init( reducer.reference() );
+  typename Reducer::value_type value;
+  reducer.init( value );
 
   for( iType i = loop_boundaries.start
      ; i <  loop_boundaries.end
      ; i += loop_boundaries.increment ) {
-    closure( i , reducer.reference() );
+    closure( i , value );
   }
-
-  loop_boundaries.thread.team_reduce( reducer );
+  
+  loop_boundaries.thread.team_reduce( reducer, value );
 }
 
-template< typename iType, class Space, typename Closure, typename ValueType >
+template< typename iType, typename Closure, typename ValueType, typename Member >
 KOKKOS_INLINE_FUNCTION
-typename std::enable_if< ! Kokkos::is_reducer<ValueType>::value >::type
+typename std::enable_if<
+  ! Kokkos::is_reducer<ValueType>::value
+  && Impl::is_host_thread_team_member<Member>::value
+>::type
 parallel_reduce
-  ( Impl::TeamThreadRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> >
+  ( Impl::TeamThreadRangeBoundariesStruct<iType, Member >
              const & loop_boundaries
   , Closure  const & closure
   , ValueType      & result
   )
 {
-  Sum<ValueType> reducer( result );
-
-  reducer.init( result );
+  ValueType val;
+  Sum<ValueType> reducer( val );
+  reducer.init( val );
 
   for( iType i = loop_boundaries.start
      ; i <  loop_boundaries.end
@@ -923,6 +1005,7 @@ parallel_reduce
   }
 
   loop_boundaries.thread.team_reduce( reducer );
+  result = reducer.reference();
 }
 
 /*template< typename iType, class Space
@@ -958,11 +1041,14 @@ void parallel_reduce
  *  calling thread team and a summation of  val is
  *  performed and put into result.
  */
-template< typename iType, class Space , class Lambda, typename ValueType >
+template< typename iType, class Lambda, typename ValueType, typename Member >
 KOKKOS_INLINE_FUNCTION
-typename std::enable_if< ! Kokkos::is_reducer<ValueType>::value >::type
+typename std::enable_if<
+  ! Kokkos::is_reducer<ValueType>::value
+  && Impl::is_host_thread_team_member<Member>::value
+>::type
 parallel_reduce
-  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> >& loop_boundaries,
+  (const Impl::ThreadVectorRangeBoundariesStruct<iType, Member>& loop_boundaries,
    const Lambda & lambda,
    ValueType& result)
 {
@@ -974,11 +1060,14 @@ parallel_reduce
   }
 }
 
-template< typename iType, class Space , class Lambda, typename ReducerType >
+template< typename iType, class Lambda, typename ReducerType, typename Member >
 KOKKOS_INLINE_FUNCTION
-typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type
+typename std::enable_if<
+  Kokkos::is_reducer< ReducerType >::value
+  && Impl::is_host_thread_team_member<Member>::value
+>::type
 parallel_reduce
-  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> >& loop_boundaries,
+  (const Impl::ThreadVectorRangeBoundariesStruct<iType, Member>& loop_boundaries,
    const Lambda & lambda,
    const ReducerType& reducer)
 {
@@ -990,41 +1079,15 @@ parallel_reduce
   }
 }
 
-/** \brief  Intra-thread vector parallel_reduce.
- *
- *  Executes lambda(iType i, ValueType & val) for each i=[0..N)
- *
- *  The range [0..N) is mapped to all vector lanes of the the
- *  calling thread and a reduction of val is performed using
- *  JoinType(ValueType& val, const ValueType& update)
- *  and put into init_result.
- *  The input value of init_result is used as initializer for
- *  temporary variables of ValueType. Therefore * the input
- *  value should be the neutral element with respect to the
- *  join operation (e.g. '0 for +-' or * '1 for *').
- */
-template< typename iType, class Space
-        , class Lambda, class JoinType , typename ValueType >
-KOKKOS_INLINE_FUNCTION
-void parallel_reduce
-  (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> >& loop_boundaries,
-   const Lambda & lambda,
-   const JoinType & join,
-   ValueType& result)
-{
-  for( iType i =  loop_boundaries.start ;
-             i <  loop_boundaries.end ;
-             i += loop_boundaries.increment ) {
-    lambda(i,result);
-  }
-}
-
 //----------------------------------------------------------------------------
 
-template< typename iType, class Space, class Closure >
+template< typename iType, class Closure, class Member >
 KOKKOS_INLINE_FUNCTION
-void parallel_scan
-  ( Impl::TeamThreadRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> > const & loop_boundaries
+typename std::enable_if<
+  Impl::is_host_thread_team_member<Member>::value
+>::type
+parallel_scan
+  ( Impl::TeamThreadRangeBoundariesStruct<iType, Member> const & loop_boundaries
   , Closure const & closure
   )
 {
@@ -1056,10 +1119,13 @@ void parallel_scan
 }
 
 
-template< typename iType, class Space, class ClosureType >
+template< typename iType, class ClosureType, class Member >
 KOKKOS_INLINE_FUNCTION
-void parallel_scan
-  ( Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> > const & loop_boundaries
+typename std::enable_if<
+  Impl::is_host_thread_team_member<Member>::value
+>::type
+parallel_scan
+  ( Impl::ThreadVectorRangeBoundariesStruct<iType, Member > const & loop_boundaries
   , ClosureType const & closure
   )
 {
@@ -1083,47 +1149,65 @@ void parallel_scan
 
 //----------------------------------------------------------------------------
 
-template< class Space >
+template< class Member >
 KOKKOS_INLINE_FUNCTION
-Impl::ThreadSingleStruct<Impl::HostThreadTeamMember<Space> >
-PerTeam(const Impl::HostThreadTeamMember<Space> & member )
+Impl::ThreadSingleStruct<Member>
+PerTeam(
+  Member const& member,
+  typename std::enable_if<Impl::is_thread_team_member<Member>::value>::type const** = nullptr
+)
 {
-  return Impl::ThreadSingleStruct<Impl::HostThreadTeamMember<Space> >(member);
+  return Impl::ThreadSingleStruct<Member>(member);
 }
 
-template< class Space >
+template< class Member >
 KOKKOS_INLINE_FUNCTION
-Impl::VectorSingleStruct<Impl::HostThreadTeamMember<Space> >
-PerThread(const Impl::HostThreadTeamMember<Space> & member)
+Impl::VectorSingleStruct<Member>
+PerThread(
+  Member const& member,
+  typename std::enable_if<Impl::is_thread_team_member<Member>::value>::type const** = nullptr
+)
 {
-  return Impl::VectorSingleStruct<Impl::HostThreadTeamMember<Space> >(member);
+  return Impl::VectorSingleStruct<Member>(member);
 }
 
-template< class Space , class FunctorType >
+template< class Member , class FunctorType >
 KOKKOS_INLINE_FUNCTION
-void single( const Impl::ThreadSingleStruct< Impl::HostThreadTeamMember<Space> > & single , const FunctorType & functor )
+typename std::enable_if<
+  Impl::is_host_thread_team_member<Member>::value
+>::type
+single( const Impl::ThreadSingleStruct<Member> & single , const FunctorType & functor )
 {
   // 'single' does not perform a barrier.
   if ( single.team_member.team_rank() == 0 ) functor();
 }
 
-template< class Space , class FunctorType , typename ValueType >
+template< class Member, class FunctorType , typename ValueType >
 KOKKOS_INLINE_FUNCTION
-void single( const Impl::ThreadSingleStruct< Impl::HostThreadTeamMember<Space> > & single , const FunctorType & functor , ValueType & val )
+typename std::enable_if<
+  Impl::is_host_thread_team_member<Member>::value
+>::type
+single( const Impl::ThreadSingleStruct<Member> & single , const FunctorType & functor , ValueType & val )
 {
   single.team_member.team_broadcast( functor , val , 0 );
 }
 
-template< class Space , class FunctorType >
+template< class Member, class FunctorType >
 KOKKOS_INLINE_FUNCTION
-void single( const Impl::VectorSingleStruct< Impl::HostThreadTeamMember<Space> > & , const FunctorType & functor )
+typename std::enable_if<
+  Impl::is_host_thread_team_member<Member>::value
+>::type
+single( const Impl::VectorSingleStruct<Member> & , const FunctorType & functor )
 {
   functor();
 }
 
-template< class Space , class FunctorType , typename ValueType >
+template< class Member, class FunctorType , typename ValueType >
 KOKKOS_INLINE_FUNCTION
-void single( const Impl::VectorSingleStruct< Impl::HostThreadTeamMember<Space> > & , const FunctorType & functor , ValueType & val )
+typename std::enable_if<
+  Impl::is_host_thread_team_member<Member>::value
+>::type
+single( const Impl::VectorSingleStruct<Member> & , const FunctorType & functor , ValueType & val )
 {
   functor(val);
 }
diff --git a/lib/kokkos/core/src/impl/Kokkos_LIFO.hpp b/lib/kokkos/core/src/impl/Kokkos_LIFO.hpp
new file mode 100644
index 0000000000..43e9783beb
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_LIFO.hpp
@@ -0,0 +1,431 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#ifndef KOKKOS_IMPL_LIFO_HPP
+#define KOKKOS_IMPL_LIFO_HPP
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_TASKDAG // Note: implies CUDA_VERSION >= 8000 if using CUDA
+
+#include <Kokkos_Core_fwd.hpp>
+
+#include <Kokkos_PointerOwnership.hpp>
+#include <impl/Kokkos_OptionalRef.hpp>
+#include <impl/Kokkos_Error.hpp> // KOKKOS_EXPECTS
+#include <impl/Kokkos_LinkedListNode.hpp>
+
+#include <Kokkos_Atomic.hpp>  // atomic_compare_exchange, atomic_fence
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template <class T>
+struct LockBasedLIFOCommon
+{
+
+  using value_type = T;
+
+  using node_type = SimpleSinglyLinkedListNode<>;
+
+  static constexpr uintptr_t LockTag = ~uintptr_t(0);
+  static constexpr uintptr_t EndTag = ~uintptr_t(1);
+
+  OwningRawPtr<node_type> m_head = (node_type*)EndTag;
+
+  KOKKOS_INLINE_FUNCTION
+  bool _try_push_node(node_type& node) {
+
+    KOKKOS_EXPECTS(!node.is_enqueued());
+
+    auto* volatile & next = LinkedListNodeAccess::next_ptr(node);
+
+    // store the head of the queue in a local variable
+    auto* old_head = m_head;
+
+    // retry until someone locks the queue or we successfully compare exchange
+    while (old_head != (node_type*)LockTag) {
+
+      // TODO @tasking @memory_order DSH this should have a memory order and not a memory fence
+
+      // set task->next to the head of the queue
+      next = old_head;
+
+      // fence to emulate acquire semantics on next and release semantics on
+      // the store of m_head
+      // Do not proceed until 'next' has been stored.
+      Kokkos::memory_fence();
+
+      // store the old head
+      auto* const old_head_tmp = old_head;
+
+      // attempt to swap task with the old head of the queue
+      // as if this were done atomically:
+      //   if(m_head == old_head) {
+      //     m_head = &node;
+      //   }
+      //   old_head = m_head;
+      old_head = ::Kokkos::atomic_compare_exchange(&m_head, old_head, &node);
+
+      if(old_head_tmp == old_head) return true;
+    }
+
+    // Failed, replace 'task->m_next' value since 'task' remains
+    // not a member of a queue.
+
+    // TODO @tasking @memory_order DSH this should have a memory order and not a memory fence
+    LinkedListNodeAccess::mark_as_not_enqueued(node);
+
+    // fence to emulate acquire semantics on next
+    // Do not proceed until 'next' has been stored.
+    ::Kokkos::memory_fence();
+
+    return false;
+  }
+
+  bool _is_empty() const noexcept {
+    // TODO @tasking @memory_order DSH make this an atomic load with memory order
+    return (volatile node_type*)this->m_head == (node_type*)EndTag;
+  }
+
+};
+
+//------------------------------------------------------------------------------
+//------------------------------------------------------------------------------
+
+template <class T>
+class LockBasedLIFO
+  : private LockBasedLIFOCommon<T>
+{
+
+private:
+
+  using base_t = LockBasedLIFOCommon<T>;
+  using node_type = typename base_t::node_type;
+
+public:
+
+  using value_type = typename base_t::value_type; // = T
+  using intrusive_node_base_type = SimpleSinglyLinkedListNode<>;
+
+public:
+
+
+  LockBasedLIFO() = default;
+  LockBasedLIFO(LockBasedLIFO const&) = delete;
+  LockBasedLIFO(LockBasedLIFO&&) = delete;
+  LockBasedLIFO& operator=(LockBasedLIFO const&) = delete;
+  LockBasedLIFO& operator=(LockBasedLIFO&&) = delete;
+
+  ~LockBasedLIFO() = default;
+
+
+  bool empty() const noexcept {
+    // TODO @tasking @memory_order DSH memory order
+    return this->_is_empty();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef<T> pop(bool abort_on_locked = false)
+  {
+    // Put this in here to avoid requiring value_type to be complete until now.
+    static_assert(
+      std::is_base_of<intrusive_node_base_type, value_type>::value,
+      "Intrusive linked-list value_type must be derived from intrusive_node_base_type"
+    );
+
+    // We can't use the static constexpr LockTag directly because
+    // atomic_compare_exchange needs to bind a reference to that, and you
+    // can't do that with static constexpr variables.
+    auto* const lock_tag = (node_type*)base_t::LockTag;
+
+    // TODO @tasking @memory_order DSH shouldn't this be a relaxed atomic load?
+    // start with the return value equal to the head
+    auto* rv = this->m_head;
+
+    // Retry until the lock is acquired or the queue is empty.
+    while(rv != (node_type*)base_t::EndTag) {
+
+      // The only possible values for the queue are
+      // (1) lock, (2) end, or (3) a valid task.
+      // Thus zero will never appear in the queue.
+      //
+      // If queue is locked then just read by guaranteeing the CAS will fail.
+      KOKKOS_ASSERT(rv != nullptr);
+
+      if(rv == lock_tag) {
+        // TODO @tasking @memory_order DSH this should just be an atomic load followed by a continue
+        // just set rv to nullptr for now, effectively turning the
+        // atomic_compare_exchange below into a load
+        rv = nullptr;
+        if(abort_on_locked) {
+          break;
+        }
+      }
+
+      auto* const old_rv = rv;
+
+      // TODO @tasking @memory_order DSH this should be a weak compare exchange in a loop
+      rv = Kokkos::atomic_compare_exchange(&(this->m_head), old_rv, lock_tag);
+
+      if(rv == old_rv) {
+        // CAS succeeded and queue is locked
+        //
+        // This thread has locked the queue and removed 'rv' from the queue.
+        // Extract the next entry of the queue from 'rv->m_next'
+        // and mark 'rv' as popped from a queue by setting
+        // 'rv->m_next = nullptr'.
+        //
+        // Place the next entry in the head of the queue,
+        // which also unlocks the queue.
+        //
+        // This thread has exclusive access to
+        // the queue and the popped task's m_next.
+
+        // TODO @tasking @memory_order DSH check whether the volatile is needed here
+        auto* volatile& next = LinkedListNodeAccess::next_ptr(*rv); //->m_next;
+
+        // This algorithm is not lockfree because a adversarial scheduler could
+        // context switch this thread at this point and the rest of the threads
+        // calling this method would never make forward progress
+
+        // TODO @tasking @memory_order DSH I think this needs to be a atomic store release (and the memory fence needs to be removed)
+        // TODO @tasking DSH prove that this doesn't need to be a volatile store
+        // Lock is released here
+        this->m_head = next;
+
+        // Mark rv as popped by assigning nullptr to the next
+        LinkedListNodeAccess::mark_as_not_enqueued(*rv);
+
+        Kokkos::memory_fence();
+
+        return OptionalRef<T>{ *static_cast<T*>(rv) };
+      }
+
+      // Otherwise, the CAS got a value that didn't match (either because
+      // another thread locked the queue and we observed the lock tag or because
+      // another thread replaced the head and now we want to try to lock the
+      // queue with that as the popped item.  Either way, try again.
+    }
+
+    // Return an empty OptionalRef by calling the default constructor
+    return { };
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef<T>
+  steal()
+  {
+    // TODO @tasking @optimization DSH do this with fewer retries
+    return pop(/* abort_on_locked = */ true);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool push(node_type& node)
+  {
+    while(!this->_try_push_node(node)) { /* retry until success */ }
+    // for consistency with push interface on other queue types:
+    return true;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool push(node_type&& node)
+  {
+    // Just forward to the lvalue version
+    return push(node);
+  }
+
+};
+
+
+/** @brief A Multiple Producer, Single Consumer Queue with some special semantics
+ *
+ * This multi-producer, single consumer queue has the following semantics:
+ *
+ *   - Any number of threads may call `try_emplace`/`try_push`
+ *       + These operations are lock-free.
+ *   - Exactly one thread calls `consume()`, and the call occurs exactly once
+ *     in the lifetime of the queue.
+ *       + This operation is lock-free (and wait-free w.r.t. producers)
+ *   - Any calls to `try_push` that happen-before the call to
+ *     `consume()` will succeed and return an true, such that the `consume()`
+ *     call will visit that node.
+ *   - Any calls to `try_push` for which the single call to `consume()`
+ *     happens-before those calls will return false and the node given as
+ *     an argument to `try_push` will not be visited by consume()
+ *
+ *
+ * @tparam T The type of items in the queue
+ *
+ */
+template <class T>
+class SingleConsumeOperationLIFO
+  : private LockBasedLIFOCommon<T>
+{
+private:
+
+  using base_t = LockBasedLIFOCommon<T>;
+  using node_type = typename base_t::node_type;
+
+  // Allows us to reuse the existing infrastructure for
+  static constexpr auto ConsumedTag = base_t::LockTag;
+
+public:
+
+  using value_type = typename base_t::value_type; // = T
+
+  KOKKOS_INLINE_FUNCTION
+  SingleConsumeOperationLIFO() noexcept = default;
+
+  SingleConsumeOperationLIFO(SingleConsumeOperationLIFO const&) = delete;
+  SingleConsumeOperationLIFO(SingleConsumeOperationLIFO&&) = delete;
+  SingleConsumeOperationLIFO& operator=(SingleConsumeOperationLIFO const&) = delete;
+  SingleConsumeOperationLIFO& operator=(SingleConsumeOperationLIFO&&) = delete;
+
+  KOKKOS_INLINE_FUNCTION
+  ~SingleConsumeOperationLIFO() = default;
+
+  KOKKOS_INLINE_FUNCTION
+  bool empty() const noexcept {
+    // TODO @tasking @memory_order DSH memory order
+    return this->_is_empty();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool is_consumed() const noexcept {
+    // TODO @tasking @memory_order DSH memory order?
+    return this->m_head == (node_type*)ConsumedTag;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool try_push(node_type& node)
+  {
+    return this->_try_push_node(node);
+    // Ensures: (return value is true) || (node.is_enqueued() == false);
+  }
+
+  template <class Function>
+  KOKKOS_INLINE_FUNCTION
+  void consume(Function&& f) {
+    auto* const consumed_tag = (node_type*)ConsumedTag;
+
+    // Swap the Consumed tag into the head of the queue:
+
+    // (local variable used for assertion only)
+    // TODO @tasking @memory_order DSH this should have memory order release, I think
+    Kokkos::memory_fence();
+    auto old_head = Kokkos::atomic_exchange(&(this->m_head), consumed_tag);
+
+    // Assert that the queue wasn't consumed before this
+    // This can't be an expects clause because the acquire fence on the read
+    // would be a side-effect
+    KOKKOS_ASSERT(old_head != consumed_tag);
+
+    // We now have exclusive access to the queue; loop over it and call
+    // the user function
+    while(old_head != (node_type*)base_t::EndTag) {
+
+      // get the Node to make the call with
+      auto* call_arg = old_head;
+
+      // advance the head
+      old_head = LinkedListNodeAccess::next_ptr(*old_head);
+
+      // Mark as popped before proceeding
+      LinkedListNodeAccess::mark_as_not_enqueued(*call_arg);
+
+      // Call the user function
+      auto& arg = *static_cast<T*>(call_arg);
+      f(std::move(arg));
+
+    }
+
+  }
+
+};
+
+} // end namespace Impl
+} // end namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+struct TaskQueueTraitsLockBased
+{
+
+  // TODO @tasking @documentation DSH document what concepts these match
+
+  template <class Task>
+  using ready_queue_type = LockBasedLIFO<Task>;
+
+  template <class Task>
+  using waiting_queue_type = SingleConsumeOperationLIFO<Task>;
+
+  template <class Task>
+  using intrusive_task_base_type =
+    typename ready_queue_type<Task>::intrusive_node_base_type;
+
+  static constexpr auto ready_queue_insertion_may_fail = false;
+
+};
+
+
+} // end namespace Impl
+} // end namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* defined KOKKOS_ENABLE_TASKDAG */
+#endif /* #ifndef KOKKOS_IMPL_LIFO_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_LinkedListNode.hpp b/lib/kokkos/core/src/impl/Kokkos_LinkedListNode.hpp
new file mode 100644
index 0000000000..78a6faca90
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_LinkedListNode.hpp
@@ -0,0 +1,206 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#ifndef KOKKOS_IMPL_LINKEDLISTNODE_HPP
+#define KOKKOS_IMPL_LINKEDLISTNODE_HPP
+
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_TASKDAG // Note: implies CUDA_VERSION >= 8000 if using CUDA
+
+#include <Kokkos_Core_fwd.hpp>
+
+#include <Kokkos_PointerOwnership.hpp>
+#include <impl/Kokkos_OptionalRef.hpp>
+#include <impl/Kokkos_Error.hpp> // KOKKOS_EXPECTS
+
+#include <Kokkos_Atomic.hpp>  // atomic_compare_exchange, atomic_fence
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+struct LinkedListNodeAccess;
+
+template <
+  uintptr_t NotEnqueuedValue = 0,
+  template <class> class PointerTemplate = std::add_pointer
+>
+struct SimpleSinglyLinkedListNode
+{
+
+private:
+
+  using pointer_type = typename PointerTemplate<SimpleSinglyLinkedListNode>::type;
+
+  pointer_type m_next = reinterpret_cast<pointer_type>(NotEnqueuedValue);
+
+  // These are private because they are an implementation detail of the queue
+  // and should not get added to the value type's interface via the intrusive
+  // wrapper.
+
+  KOKKOS_INLINE_FUNCTION
+  void mark_as_not_enqueued() noexcept {
+    // TODO @tasking @memory_order DSH make this an atomic store with memory order
+    m_next = (pointer_type)NotEnqueuedValue;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void mark_as_not_enqueued() volatile noexcept {
+    // TODO @tasking @memory_order DSH make this an atomic store with memory order
+    m_next = (pointer_type)NotEnqueuedValue;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  pointer_type& _next_ptr() noexcept {
+    return m_next;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  pointer_type volatile& _next_ptr() volatile noexcept {
+    return m_next;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  pointer_type const& _next_ptr() const noexcept {
+    return m_next;
+  }
+  
+  KOKKOS_INLINE_FUNCTION
+  pointer_type const volatile& _next_ptr() const volatile noexcept {
+    return m_next;
+  }
+
+  friend struct LinkedListNodeAccess;
+
+public:
+
+  // KOKKOS_CONSTEXPR_14
+  KOKKOS_INLINE_FUNCTION
+  bool is_enqueued() const noexcept {
+    // TODO @tasking @memory_order DSH make this an atomic load with memory order
+    return m_next != reinterpret_cast<pointer_type>(NotEnqueuedValue);
+  }
+
+  // KOKKOS_CONSTEXPR_14
+  KOKKOS_INLINE_FUNCTION
+  bool is_enqueued() const volatile noexcept {
+    // TODO @tasking @memory_order DSH make this an atomic load with memory order
+    return m_next != reinterpret_cast<pointer_type>(NotEnqueuedValue);
+  }
+
+};
+
+/// Attorney for LinkedListNode, since user types inherit from it
+struct LinkedListNodeAccess
+{
+
+  template <class Node>
+  KOKKOS_INLINE_FUNCTION
+  static void mark_as_not_enqueued(Node& node) noexcept {
+    node.mark_as_not_enqueued();
+  }
+
+  template <class Node>
+  KOKKOS_INLINE_FUNCTION
+  static void mark_as_not_enqueued(Node volatile& node) noexcept {
+    node.mark_as_not_enqueued();
+  }
+
+  template <class Node>
+  KOKKOS_INLINE_FUNCTION
+  static
+  typename Node::pointer_type&
+  next_ptr(Node& node) noexcept {
+    return node._next_ptr();
+  }
+
+  template <class Node>
+  KOKKOS_INLINE_FUNCTION
+  static
+  typename Node::pointer_type&
+  next_ptr(Node volatile& node) noexcept {
+    return node._next_ptr();
+  }
+
+  template <class Node>
+  KOKKOS_INLINE_FUNCTION
+  static
+  typename Node::pointer_type&
+  next_ptr(Node const& node) noexcept {
+    return node._next_ptr();
+  }
+
+  template <class Node>
+  KOKKOS_INLINE_FUNCTION
+  static
+  typename Node::pointer_type&
+  prev_ptr(Node& node) noexcept {
+    return node._prev_ptr();
+  }
+
+  template <class Node>
+  KOKKOS_INLINE_FUNCTION
+  static
+  typename Node::pointer_type&
+  prev_ptr(Node const& node) noexcept {
+    return node._prev_ptr();
+  }
+
+};
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+} // end namespace Impl
+} // end namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* defined KOKKOS_ENABLE_TASKDAG */
+#endif /* #ifndef KOKKOS_IMPL_LINKEDLISTNODE_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_MemoryPoolAllocator.hpp b/lib/kokkos/core/src/impl/Kokkos_MemoryPoolAllocator.hpp
new file mode 100644
index 0000000000..b4629df5b0
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_MemoryPoolAllocator.hpp
@@ -0,0 +1,140 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#ifndef KOKKOS_IMPL_MEMORYPOOLALLOCATOR_HPP
+#define KOKKOS_IMPL_MEMORYPOOLALLOCATOR_HPP
+
+#include <Kokkos_Macros.hpp>
+
+#include <Kokkos_Core_fwd.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+namespace Kokkos {
+namespace Impl {
+
+template <class MemoryPool, class T>
+class MemoryPoolAllocator {
+public:
+
+  using memory_pool = MemoryPool;
+
+private:
+
+  memory_pool m_pool;
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  MemoryPoolAllocator() = default;
+  KOKKOS_INLINE_FUNCTION
+  MemoryPoolAllocator(MemoryPoolAllocator const&) = default;
+  KOKKOS_INLINE_FUNCTION
+  MemoryPoolAllocator(MemoryPoolAllocator&&) = default;
+  KOKKOS_INLINE_FUNCTION
+  MemoryPoolAllocator& operator=(MemoryPoolAllocator const&) = default;
+  KOKKOS_INLINE_FUNCTION
+  MemoryPoolAllocator& operator=(MemoryPoolAllocator&&) = default;
+  KOKKOS_INLINE_FUNCTION
+  ~MemoryPoolAllocator() = default;
+
+  KOKKOS_INLINE_FUNCTION
+  explicit MemoryPoolAllocator(memory_pool const& arg_pool) : m_pool(arg_pool) { }
+  KOKKOS_INLINE_FUNCTION
+  explicit MemoryPoolAllocator(memory_pool&& arg_pool) : m_pool(std::move(arg_pool)) { }
+
+public:
+
+  using value_type = T;
+  using pointer = T*;
+  using size_type = typename MemoryPool::memory_space::size_type;
+  using difference_type = typename std::make_signed<size_type>::type;
+
+  template <class U>
+  struct rebind {
+    using other = MemoryPoolAllocator<MemoryPool, U>;
+  };
+
+  KOKKOS_INLINE_FUNCTION
+  pointer allocate(size_t n) {
+    void* rv = m_pool.allocate(n * sizeof(T));
+    if(rv == nullptr) {
+      Kokkos::abort("Kokkos MemoryPool allocator failed to allocate memory");
+    }
+    return reinterpret_cast<T*>(rv);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void deallocate(T* ptr, size_t n) {
+    m_pool.deallocate(ptr, n * sizeof(T));
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type max_size() const {
+    return m_pool.max_block_size();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator==(MemoryPoolAllocator const& other) const {
+    return m_pool == other.m_pool;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator!=(MemoryPoolAllocator const& other) const {
+    return !(*this == other);
+  }
+
+};
+
+} // end namespace Impl
+} // end namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+
+
+#endif /* #ifndef KOKKOS_IMPL_MEMORYPOOLALLOCATOR_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_MultipleTaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_MultipleTaskQueue.hpp
new file mode 100644
index 0000000000..ed8d2be5ae
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_MultipleTaskQueue.hpp
@@ -0,0 +1,616 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_MULTIPLETASKQUEUE_HPP
+#define KOKKOS_IMPL_MULTIPLETASKQUEUE_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+#include <Kokkos_TaskScheduler_fwd.hpp>
+#include <Kokkos_Core_fwd.hpp>
+
+#include <Kokkos_MemoryPool.hpp>
+
+#include <impl/Kokkos_TaskBase.hpp>
+#include <impl/Kokkos_TaskResult.hpp>
+
+#include <impl/Kokkos_TaskQueueMemoryManager.hpp>
+#include <impl/Kokkos_TaskQueueCommon.hpp>
+#include <impl/Kokkos_Memory_Fence.hpp>
+#include <impl/Kokkos_Atomic_Increment.hpp>
+#include <impl/Kokkos_OptionalRef.hpp>
+#include <impl/Kokkos_LIFO.hpp>
+
+#include <string>
+#include <typeinfo>
+#include <stdexcept>
+
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+// A *non*-concurrent linked list of tasks that failed to be enqueued
+// (We can't reuse the wait queue for this because of the semantics of that
+// queue that require it to be popped exactly once, and if a task has failed
+// to be enqueued, it has already been marked ready)
+template <class TaskQueueTraits>
+struct FailedQueueInsertionLinkedListSchedulingInfo {
+  using task_base_type = TaskNode<TaskQueueTraits>;
+  task_base_type* next = nullptr;
+};
+
+struct EmptyTaskSchedulingInfo { };
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template <
+  class ExecSpace,
+  class MemorySpace,
+  class TaskQueueTraits,
+  class MemoryPool
+>
+class MultipleTaskQueue;
+
+template <class TaskQueueTraits>
+struct MultipleTaskQueueTeamEntry {
+public:
+
+  using task_base_type = TaskNode<TaskQueueTraits>;
+  using runnable_task_base_type = RunnableTaskBase<TaskQueueTraits>;
+  using ready_queue_type = typename TaskQueueTraits::template ready_queue_type<task_base_type>;
+  using task_queue_traits = TaskQueueTraits;
+  using task_scheduling_info_type = typename std::conditional<
+    TaskQueueTraits::ready_queue_insertion_may_fail,
+    FailedQueueInsertionLinkedListSchedulingInfo<TaskQueueTraits>,
+    EmptyTaskSchedulingInfo
+  >::type;
+
+private:
+
+  // Number of allowed priorities
+  static constexpr int NumPriorities = 3;
+
+  ready_queue_type m_ready_queues[NumPriorities][2];
+
+  task_base_type* m_failed_heads[NumPriorities][2];
+
+  KOKKOS_INLINE_FUNCTION
+  task_base_type*&
+  failed_head_for(runnable_task_base_type const& task)
+  {
+    return m_failed_heads[int(task.get_priority())][int(task.get_task_type())];
+  }
+
+  template <class _always_void=void>
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef<task_base_type>
+  _pop_failed_insertion(
+    int priority, TaskType type,
+    typename std::enable_if<
+      task_queue_traits::ready_queue_insertion_may_fail
+        and std::is_void<_always_void>::value,
+      void*
+    >::type = nullptr
+  ) {
+    auto* rv_ptr = m_failed_heads[priority][(int)type];
+    if(rv_ptr) {
+      m_failed_heads[priority][(int)type] =
+        rv_ptr->as_runnable_task()
+          .template scheduling_info_as<task_scheduling_info_type>()
+            .next;
+      return OptionalRef<task_base_type>{ *rv_ptr };
+    }
+    else {
+      return OptionalRef<task_base_type>{ nullptr };
+    }
+  }
+
+  template <class _always_void=void>
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef<task_base_type>
+  _pop_failed_insertion(
+    int priority, TaskType type,
+    typename std::enable_if<
+      not task_queue_traits::ready_queue_insertion_may_fail
+        and std::is_void<_always_void>::value,
+      void*
+    >::type = nullptr
+  ) {
+    return OptionalRef<task_base_type>{ nullptr };
+  }
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  MultipleTaskQueueTeamEntry() {
+    for(int iPriority = 0; iPriority < NumPriorities; ++iPriority) {
+      for(int iType = 0; iType < 2; ++iType) {
+        m_failed_heads[iPriority][iType] = nullptr;
+      }
+    }
+  }
+
+
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef<task_base_type>
+  try_to_steal_ready_task()
+  {
+    auto return_value = OptionalRef<task_base_type>{};
+    // prefer lower priority tasks when stealing
+    for(int i_priority = NumPriorities-1; i_priority >= 0; --i_priority) {
+      // Check for a single task with this priority
+      return_value = m_ready_queues[i_priority][TaskSingle].steal();
+      if(return_value) return return_value;
+
+      // Check for a team task with this priority
+      return_value = m_ready_queues[i_priority][TaskTeam].steal();
+      if(return_value) return return_value;
+
+    }
+    return return_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef<task_base_type>
+  pop_ready_task()
+  {
+    auto return_value = OptionalRef<task_base_type>{};
+    for(int i_priority = 0; i_priority < NumPriorities; ++i_priority) {
+      return_value = _pop_failed_insertion(i_priority, TaskTeam);
+      if(not return_value) return_value = m_ready_queues[i_priority][TaskTeam].pop();
+      if(return_value) return return_value;
+
+      // Check for a single task with this priority
+      return_value = _pop_failed_insertion(i_priority, TaskSingle);
+      if(not return_value) return_value = m_ready_queues[i_priority][TaskSingle].pop();
+      if(return_value) return return_value;
+    }
+    return return_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  ready_queue_type&
+  team_queue_for(runnable_task_base_type const& task)
+  {
+    return m_ready_queues[int(task.get_priority())][int(task.get_task_type())];
+  }
+
+
+  template <class _always_void=void>
+  KOKKOS_INLINE_FUNCTION
+  void do_handle_failed_insertion(
+    runnable_task_base_type&& task,
+    typename std::enable_if<
+      task_queue_traits::ready_queue_insertion_may_fail
+        and std::is_void<_always_void>::value,
+      void*
+    >::type = nullptr
+  )
+  {
+    // failed insertions, if they happen, must be from the only thread that
+    // is allowed to push to m_ready_queues, so this linked-list insertion is not
+    // concurrent
+    auto& node = task.template scheduling_info_as<task_scheduling_info_type>();
+    auto*& head = failed_head_for(task);
+    node.next = head;
+    head = &task;
+  }
+
+  template <class _always_void=void>
+  KOKKOS_INLINE_FUNCTION
+  void do_handle_failed_insertion(
+    runnable_task_base_type&& task,
+    typename std::enable_if<
+      not task_queue_traits::ready_queue_insertion_may_fail
+        and std::is_void<_always_void>::value,
+      void*
+    >::type = nullptr
+  )
+  {
+    Kokkos::abort("should be unreachable!");
+  }
+
+
+  template <class _always_void=void>
+  KOKKOS_INLINE_FUNCTION
+  void
+  flush_failed_insertions(
+    int priority,
+    int task_type,
+    typename std::enable_if<
+      task_queue_traits::ready_queue_insertion_may_fail
+        and std::is_void<_always_void>::value, // just to make this dependent on template parameter
+      int
+    >::type = 0
+  ) {
+    // TODO @tasking @minor DSH this somethimes gets some things out of LIFO order, which may be undesirable (but not a bug)
+
+
+    auto*& failed_head = m_failed_heads[priority][task_type];
+    auto& team_queue = m_ready_queues[priority][task_type];
+
+    while(failed_head != nullptr) {
+      bool success = team_queue.push(*failed_head);
+      if(success) {
+        // Step to the next linked list element
+        failed_head = failed_head->as_runnable_task()
+          .template scheduling_info_as<task_scheduling_info_type>().next;
+      }
+      else {
+        // no more room, stop traversing and leave the head where it is
+        break;
+      }
+    }
+  }
+
+
+  template <class _always_void=void>
+  KOKKOS_INLINE_FUNCTION
+  void
+  flush_failed_insertions(
+    int, int,
+    typename std::enable_if<
+      not task_queue_traits::ready_queue_insertion_may_fail
+        and std::is_void<_always_void>::value, // just to make this dependent on template parameter
+      int
+    >::type = 0
+  ) { }
+
+
+  KOKKOS_INLINE_FUNCTION
+  void
+  flush_all_failed_insertions() {
+    for(int iPriority = 0; iPriority < NumPriorities; ++iPriority) {
+      flush_failed_insertions(iPriority, (int)TaskType::TaskTeam);
+      flush_failed_insertions(iPriority, (int)TaskType::TaskSingle);
+    }
+  }
+
+
+  template <class TeamSchedulerInfo, class ExecutionSpace, class MemorySpace, class MemoryPool>
+  KOKKOS_INLINE_FUNCTION
+  void
+  do_schedule_runnable(
+    MultipleTaskQueue<ExecutionSpace, MemorySpace, TaskQueueTraits, MemoryPool>& queue,
+    RunnableTaskBase<TaskQueueTraits>&& task,
+    TeamSchedulerInfo const& info
+
+  ) {
+    // Push on any nodes that failed to enqueue
+    auto& team_queue = team_queue_for(task);
+    auto priority = task.get_priority();
+    auto task_type = task.get_task_type();
+
+    // First schedule the task
+    queue.schedule_runnable_to_queue(
+      std::move(task),
+      team_queue,
+      info
+    );
+
+    // Task may be enqueued and may be run at any point; don't touch it (hence
+    // the use of move semantics)
+    flush_failed_insertions((int)priority, (int)task_type);
+  }
+
+
+
+};
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template <
+  class ExecSpace,
+  class MemorySpace,
+  class TaskQueueTraits,
+  class MemoryPool
+>
+class MultipleTaskQueue final
+  : public TaskQueueMemoryManager<ExecSpace, MemorySpace, MemoryPool>,
+    public TaskQueueCommonMixin<MultipleTaskQueue<ExecSpace, MemorySpace, TaskQueueTraits, MemoryPool>>,
+    private ObjectWithVLAEmulation<
+      MultipleTaskQueue<ExecSpace, MemorySpace, TaskQueueTraits, MemoryPool>,
+      MultipleTaskQueueTeamEntry<TaskQueueTraits>
+    >
+{
+public:
+
+  using task_queue_type = MultipleTaskQueue; // mark as task_queue concept
+  using task_queue_traits = TaskQueueTraits;
+  using task_base_type = TaskNode<TaskQueueTraits>;
+  using ready_queue_type = typename TaskQueueTraits::template ready_queue_type<task_base_type>;
+
+private:
+
+  using base_t = TaskQueueMemoryManager<ExecSpace, MemorySpace, MemoryPool>;
+  using common_mixin_t = TaskQueueCommonMixin<MultipleTaskQueue>;
+  using vla_emulation_base_t = ObjectWithVLAEmulation<
+    MultipleTaskQueue<ExecSpace, MemorySpace, TaskQueueTraits, MemoryPool>,
+    MultipleTaskQueueTeamEntry<TaskQueueTraits>
+  >;
+
+  // Allow private inheritance from ObjectWithVLAEmulation
+  friend struct VLAEmulationAccess;
+
+public:
+
+  struct SchedulerInfo {
+    using team_queue_id_t = int32_t;
+    static constexpr team_queue_id_t NoAssociatedTeam = -1;
+    team_queue_id_t team_association = NoAssociatedTeam;
+
+    using scheduler_info_type = SchedulerInfo;
+
+    KOKKOS_INLINE_FUNCTION
+    constexpr explicit SchedulerInfo(team_queue_id_t association) noexcept
+      : team_association(association)
+    { }
+
+    KOKKOS_INLINE_FUNCTION
+    SchedulerInfo() = default;
+
+    KOKKOS_INLINE_FUNCTION
+    SchedulerInfo(SchedulerInfo const&) = default;
+
+    KOKKOS_INLINE_FUNCTION
+    SchedulerInfo(SchedulerInfo&&) = default;
+
+    KOKKOS_INLINE_FUNCTION
+    SchedulerInfo& operator=(SchedulerInfo const&) = default;
+
+    KOKKOS_INLINE_FUNCTION
+    SchedulerInfo& operator=(SchedulerInfo&&) = default;
+
+    KOKKOS_INLINE_FUNCTION
+    ~SchedulerInfo() = default;
+
+  };
+
+  using task_scheduling_info_type = typename std::conditional<
+    TaskQueueTraits::ready_queue_insertion_may_fail,
+    FailedQueueInsertionLinkedListSchedulingInfo<TaskQueueTraits>,
+    EmptyTaskSchedulingInfo
+  >::type;
+  using team_scheduler_info_type = SchedulerInfo;
+
+  using runnable_task_base_type = RunnableTaskBase<TaskQueueTraits>;
+
+  template <class Functor, class Scheduler>
+    // requires TaskScheduler<Scheduler> && TaskFunctor<Functor>
+  using runnable_task_type = RunnableTask<
+    task_queue_traits, Scheduler, typename Functor::value_type, Functor
+  >;
+
+  using aggregate_task_type = AggregateTask<task_queue_traits, task_scheduling_info_type>;
+
+  // Number of allowed priorities
+  static constexpr int NumPriorities = 3;
+
+  KOKKOS_INLINE_FUNCTION
+  constexpr typename vla_emulation_base_t::vla_entry_count_type
+  n_queues() const noexcept { return this->n_vla_entries(); }
+
+public:
+
+  //----------------------------------------------------------------------------
+  // <editor-fold desc="Constructors, destructors, and assignment"> {{{2
+
+  MultipleTaskQueue() = delete;
+  MultipleTaskQueue(MultipleTaskQueue const&) = delete;
+  MultipleTaskQueue(MultipleTaskQueue&&) = delete;
+  MultipleTaskQueue& operator=(MultipleTaskQueue const&) = delete;
+  MultipleTaskQueue& operator=(MultipleTaskQueue&&) = delete;
+
+  MultipleTaskQueue(
+    typename base_t::execution_space const& arg_execution_space,
+    typename base_t::memory_space const&,
+    typename base_t::memory_pool const& arg_memory_pool
+  ) : base_t(arg_memory_pool),
+      vla_emulation_base_t(
+        Impl::TaskQueueSpecialization<
+          // TODO @tasking @generalization DSH avoid referencing SimpleTaskScheduler directly?
+          SimpleTaskScheduler<typename base_t::execution_space, MultipleTaskQueue>
+        >::get_max_team_count(arg_execution_space)
+      )
+  { }
+
+  // </editor-fold> end Constructors, destructors, and assignment }}}2
+  //----------------------------------------------------------------------------
+
+  KOKKOS_FUNCTION
+  void
+  schedule_runnable(
+    runnable_task_base_type&& task,
+    team_scheduler_info_type const& info
+  ) {
+    auto team_association = info.team_association;
+    // Should only not be assigned if this is a host spawn...
+    if(team_association == team_scheduler_info_type::NoAssociatedTeam) {
+      team_association = 0;
+    }
+    this->vla_value_at(team_association).do_schedule_runnable(*this, std::move(task), info);
+    // Task may be enqueued and may be run at any point; don't touch it (hence
+    // the use of move semantics)
+  }
+
+  KOKKOS_FUNCTION
+  OptionalRef<task_base_type>
+  pop_ready_task(
+    team_scheduler_info_type const& info
+  )
+  {
+    KOKKOS_EXPECTS(info.team_association != team_scheduler_info_type::NoAssociatedTeam);
+
+    auto return_value = OptionalRef<task_base_type>{};
+    auto team_association = info.team_association;
+
+    // always loop in order of priority first, then prefer team tasks over single tasks
+    auto& team_queue_info = this->vla_value_at(team_association);
+
+    if(task_queue_traits::ready_queue_insertion_may_fail) {
+      team_queue_info.flush_all_failed_insertions();
+    }
+
+    return_value = team_queue_info.pop_ready_task();
+
+    if(not return_value) {
+
+      // loop through the rest of the teams and try to steal
+      for(
+        auto isteal = (team_association + 1) % this->n_queues();
+        isteal != team_association;
+        isteal = (isteal + 1) % this->n_queues()
+      ) {
+        return_value = this->vla_value_at(isteal).try_to_steal_ready_task();
+        if(return_value) { break; }
+      }
+
+      // Note that this is where we'd update the task's scheduling info
+    }
+    // if nothing was found, return a default-constructed (empty) OptionalRef
+    return return_value;
+  }
+
+
+  // TODO @tasking @generalization DSH make this a property-based customization point
+  KOKKOS_INLINE_FUNCTION
+  team_scheduler_info_type
+  initial_team_scheduler_info(int rank_in_league) const noexcept {
+    return team_scheduler_info_type{
+      typename team_scheduler_info_type::team_queue_id_t(rank_in_league % n_queues())
+    };
+  }
+
+  // TODO @tasking @generalization DSH make this a property-based customization point
+  static /* KOKKOS_CONSTEXPR_14 */ size_t
+  task_queue_allocation_size(
+    typename base_t::execution_space const& exec_space,
+    typename base_t::memory_space const&,
+    typename base_t::memory_pool const&
+  )
+  {
+    using specialization =
+      Impl::TaskQueueSpecialization<
+        // TODO @tasking @generalization DSH avoid referencing SimpleTaskScheduler directly?
+        SimpleTaskScheduler<typename base_t::execution_space, MultipleTaskQueue>
+      >;
+
+    return vla_emulation_base_t::required_allocation_size(
+      /* num_vla_entries = */ specialization::get_max_team_count(exec_space)
+    );
+  }
+
+  // Provide a sensible default that can be overridden
+  KOKKOS_INLINE_FUNCTION
+  void update_scheduling_info_from_completed_predecessor(
+    runnable_task_base_type& ready_task,
+    runnable_task_base_type const& predecessor
+  ) const
+  {
+    // Do nothing; we're using the extra storage for the failure linked list
+  }
+
+  // Provide a sensible default that can be overridden
+  KOKKOS_INLINE_FUNCTION
+  void update_scheduling_info_from_completed_predecessor(
+    aggregate_task_type& aggregate,
+    runnable_task_base_type const& predecessor
+  ) const
+  {
+    // Do nothing; we're using the extra storage for the failure linked list
+  }
+
+  // Provide a sensible default that can be overridden
+  KOKKOS_INLINE_FUNCTION
+  void update_scheduling_info_from_completed_predecessor(
+    aggregate_task_type& aggregate,
+    aggregate_task_type const& predecessor
+  ) const
+  {
+    // Do nothing; we're using the extra storage for the failure linked list
+  }
+
+  // Provide a sensible default that can be overridden
+  KOKKOS_INLINE_FUNCTION
+  void update_scheduling_info_from_completed_predecessor(
+    runnable_task_base_type& ready_task,
+    aggregate_task_type const& predecessor
+  ) const
+  {
+    // Do nothing; we're using the extra storage for the failure linked list
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void
+  handle_failed_ready_queue_insertion(
+    runnable_task_base_type&& task,
+    ready_queue_type&,
+    team_scheduler_info_type const& info
+  ) {
+    KOKKOS_EXPECTS(info.team_association != team_scheduler_info_type::NoAssociatedTeam);
+
+    this->vla_value_at(info.team_association).do_handle_failed_insertion(
+      std::move(task)
+    );
+  }
+};
+
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_IMPL_MULTIPLETASKQUEUE_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_OptionalRef.hpp b/lib/kokkos/core/src/impl/Kokkos_OptionalRef.hpp
new file mode 100644
index 0000000000..bf83d1831c
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_OptionalRef.hpp
@@ -0,0 +1,242 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#ifndef KOKKOS_IMPL_OPTIONALREF_HPP
+#define KOKKOS_IMPL_OPTIONALREF_HPP
+
+#include <Kokkos_Macros.hpp>
+
+#include <Kokkos_Core_fwd.hpp>
+
+#include <Kokkos_PointerOwnership.hpp>
+#include <impl/Kokkos_Error.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+namespace Kokkos {
+namespace Impl {
+
+struct InPlaceTag { };
+
+template <class T>
+struct OptionalRef {
+private:
+
+  ObservingRawPtr<T> m_value = nullptr;
+
+public:
+
+  using value_type = T;
+
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef() = default;
+
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef(OptionalRef const&) = default;
+  
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef(OptionalRef&&) = default;
+
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef& operator=(OptionalRef const&) = default;
+
+  KOKKOS_INLINE_FUNCTION
+  // Can't return a reference to volatile OptionalRef, since GCC issues a warning about
+  // reference to volatile not accessing the underlying value
+  void
+  operator=(OptionalRef const volatile& other) volatile noexcept
+  {
+    m_value = other.m_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef& operator=(OptionalRef&&) = default;
+
+  KOKKOS_INLINE_FUNCTION
+  ~OptionalRef() = default;
+
+  KOKKOS_INLINE_FUNCTION
+  explicit OptionalRef(T& arg_value) : m_value(&arg_value) { }
+
+  KOKKOS_INLINE_FUNCTION
+  explicit OptionalRef(std::nullptr_t) : m_value(nullptr) { }
+
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef& operator=(T& arg_value) { m_value = &arg_value; return *this; }
+
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef& operator=(std::nullptr_t) { m_value = nullptr; return *this; }
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef<typename std::add_volatile<T>::type>
+  as_volatile() volatile noexcept {
+    return 
+      OptionalRef<typename std::add_volatile<T>::type>(*(*this));
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  OptionalRef<typename std::add_volatile<typename std::add_const<T>::type>::type>
+  as_volatile() const volatile noexcept {
+    return 
+      OptionalRef<typename std::add_volatile<typename std::add_const<T>::type>::type>(*(*this));
+  }
+
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  T& operator*() & {
+    KOKKOS_EXPECTS(this->has_value());
+    return *m_value;
+  }
+   
+  KOKKOS_INLINE_FUNCTION
+  T const& operator*() const & {
+    KOKKOS_EXPECTS(this->has_value());
+    return *m_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T volatile& operator*() volatile & {
+    KOKKOS_EXPECTS(this->has_value());
+    return *m_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T const volatile& operator*() const volatile & {
+    KOKKOS_EXPECTS(this->has_value());
+    return *m_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T&& operator*() && {
+    KOKKOS_EXPECTS(this->has_value());
+    return std::move(*m_value);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T* operator->() {
+    KOKKOS_EXPECTS(this->has_value());
+    return m_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T const* operator->() const {
+    KOKKOS_EXPECTS(this->has_value());
+    return m_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T volatile* operator->() volatile {
+    KOKKOS_EXPECTS(this->has_value());
+    return m_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T const volatile* operator->() const volatile {
+    KOKKOS_EXPECTS(this->has_value());
+    return m_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T* get() {
+    return m_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T const* get() const {
+    return m_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T volatile* get() volatile {
+    return m_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  T const volatile* get() const volatile {
+    return m_value;
+  }
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  operator bool() { return m_value != nullptr; }
+
+  KOKKOS_INLINE_FUNCTION
+  operator bool() const { return m_value != nullptr; }
+
+  KOKKOS_INLINE_FUNCTION
+  operator bool() volatile { return m_value != nullptr; }
+
+  KOKKOS_INLINE_FUNCTION
+  operator bool() const volatile { return m_value != nullptr; }
+
+  KOKKOS_INLINE_FUNCTION
+  bool has_value() { return m_value != nullptr; }
+
+  KOKKOS_INLINE_FUNCTION
+  bool has_value() const { return m_value != nullptr; }
+
+  KOKKOS_INLINE_FUNCTION
+  bool has_value() volatile { return m_value != nullptr; }
+
+  KOKKOS_INLINE_FUNCTION
+  bool has_value() const volatile { return m_value != nullptr; }
+  
+};
+
+} // end namespace Impl
+} // end namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+
+
+#endif /* #ifndef KOKKOS_IMPL_OPTIONALREF_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp
index d84a854622..687a0e9c37 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp
@@ -55,104 +55,7 @@
 namespace Kokkos {
 namespace Impl {
 
-template class TaskQueue< Kokkos::Serial > ;
-
-void TaskQueueSpecialization< Kokkos::Serial >::execute
-  ( TaskQueue< Kokkos::Serial > * const queue )
-{
-  using exec_space = Kokkos::Serial ;
-  using tqs_queue_type      = TaskQueue< exec_space > ;
-  using task_root_type  = TaskBase< void , void , void > ;
-  using Member          = Impl::HostThreadTeamMember< exec_space > ;
-
-  task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
-
-  // Set default buffers
-  serial_resize_thread_team_data( 0   /* global reduce buffer */
-                                , 512 /* team reduce buffer */
-                                , 0   /* team shared buffer */
-                                , 0   /* thread local buffer */
-                                );
-
-  Impl::HostThreadTeamData * const data = Impl::serial_get_thread_team_data();
-
-  Member exec( *data );
-
-  // Loop until all queues are empty
-  while ( 0 < queue->m_ready_count ) {
-
-    task_root_type * task = end ;
-
-    for ( int i = 0 ; i < tqs_queue_type::NumQueue && end == task ; ++i ) {
-      for ( int j = 0 ; j < 2 && end == task ; ++j ) {
-        task = tqs_queue_type::pop_ready_task( & queue->m_ready[i][j] );
-      }
-    }
-
-    if ( end != task ) {
-
-      // pop_ready_task resulted in lock == task->m_next
-      // In the executing state
-
-      (*task->m_apply)( task , & exec );
-
-#if 0
-  printf( "TaskQueue<Serial>::executed: 0x%lx { 0x%lx 0x%lx %d %d %d }\n"
-        , uintptr_t(task)
-        , uintptr_t(task->m_wait)
-        , uintptr_t(task->m_next)
-        , task->m_task_type
-        , task->m_priority
-        , task->m_ref_count );
-#endif
-
-      // If a respawn then re-enqueue otherwise the task is complete
-      // and all tasks waiting on this task are updated.
-      queue->complete( task );
-    }
-    else if ( 0 != queue->m_ready_count ) {
-      Kokkos::abort("TaskQueue<Serial>::execute ERROR: ready_count");
-    }
-  }
-}
-
-void TaskQueueSpecialization< Kokkos::Serial > ::
-  iff_single_thread_recursive_execute(
-    TaskQueue< Kokkos::Serial > * const queue )
-{
-  using exec_space = Kokkos::Serial ;
-  using tqs_queue_type      = TaskQueue< exec_space > ;
-  using task_root_type  = TaskBase< void , void , void > ;
-  using Member          = Impl::HostThreadTeamMember< exec_space > ;
-
-  task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
-
-  Impl::HostThreadTeamData * const data = Impl::serial_get_thread_team_data();
-
-  Member exec( *data );
-
-  // Loop until no runnable task
-
-  task_root_type * task = end ;
-
-  do {
-
-    task = end ;
-
-    for ( int i = 0 ; i < tqs_queue_type::NumQueue && end == task ; ++i ) {
-      for ( int j = 0 ; j < 2 && end == task ; ++j ) {
-        task = tqs_queue_type::pop_ready_task( & queue->m_ready[i][j] );
-      }
-    }
-
-    if ( end == task ) break ;
-
-    (*task->m_apply)( task , & exec );
-
-    queue->complete( task );
-
-  } while(1);
-}
+template class TaskQueue<Kokkos::Serial, typename Kokkos::Serial::memory_space>;
 
 }} /* namespace Kokkos::Impl */
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp
index 2fec5dfb89..c379a12fb1 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp
@@ -47,7 +47,11 @@
 #include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_TASKDAG )
 
+#include <Kokkos_TaskScheduler_fwd.hpp>
+
 #include <impl/Kokkos_TaskQueue.hpp>
+#include <Kokkos_Serial.hpp>
+#include <impl/Kokkos_HostThreadTeam.hpp>
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -55,32 +59,217 @@
 namespace Kokkos {
 namespace Impl {
 
-//----------------------------------------------------------------------------
-
-template<>
-class TaskQueueSpecialization< Kokkos::Serial >
+template<class QueueType>
+class TaskQueueSpecialization<
+  SimpleTaskScheduler<Kokkos::Serial, QueueType>
+>
 {
 public:
 
-  using execution_space = Kokkos::Serial ;
-  using memory_space    = Kokkos::HostSpace ;
-  using queue_type      = Kokkos::Impl::TaskQueue< execution_space > ;
-  using task_base_type  = Kokkos::Impl::TaskBase< void , void , void > ;
-  using member_type     = Kokkos::Impl::HostThreadTeamMember< execution_space > ;
+  // Note: Scheduler may be an incomplete type at class scope (but not inside
+  // of the methods, obviously)
+
+  using execution_space = Kokkos::Serial;
+  using memory_space = Kokkos::HostSpace;
+  using scheduler_type = SimpleTaskScheduler<Kokkos::Serial, QueueType>;
+  using member_type = TaskTeamMemberAdapter<
+    HostThreadTeamMember<Kokkos::Serial>, scheduler_type
+  >;
 
   static
-  void iff_single_thread_recursive_execute( queue_type * const );
+  void execute(scheduler_type const& scheduler)
+  {
+    using task_base_type = typename scheduler_type::task_base_type;
 
-  static
-  void execute( queue_type * const );
+    // Set default buffers
+    serial_resize_thread_team_data(
+      0,   /* global reduce buffer */
+      512, /* team reduce buffer */
+      0,   /* team shared buffer */
+      0    /* thread local buffer */
+    );
 
-  template< typename TaskType >
-  static
-  typename TaskType::function_type
-  get_function_pointer() { return TaskType::apply ; }
+    Impl::HostThreadTeamData& self = *Impl::serial_get_thread_team_data();
+
+    auto& queue = scheduler.queue();
+    auto team_scheduler = scheduler.get_team_scheduler(0);
+
+    member_type member(scheduler, self);
+
+    auto current_task = OptionalRef<task_base_type>(nullptr);
+
+    while(not queue.is_done()) {
+
+      // Each team lead attempts to acquire either a thread team task
+      // or a single thread task for the team.
+
+      // pop a task off
+      current_task = queue.pop_ready_task(team_scheduler.team_scheduler_info());
+
+      // run the task
+      if(current_task) {
+        current_task->as_runnable_task().run(member);
+        // Respawns are handled in the complete function
+        queue.complete(
+          (*std::move(current_task)).as_runnable_task(),
+          team_scheduler.team_scheduler_info()
+        );
+      }
+
+    }
+
+  }
+
+  static constexpr uint32_t
+  get_max_team_count(execution_space const&) noexcept
+  {
+    return 1;
+  }
+
+  template <typename TaskType>
+  static void
+  get_function_pointer(
+    typename TaskType::function_type& ptr,
+    typename TaskType::destroy_type& dtor
+  )
+  {
+    ptr = TaskType::apply;
+    dtor = TaskType::destroy;
+  }
 };
 
-extern template class TaskQueue< Kokkos::Serial > ;
+//----------------------------------------------------------------------------
+
+template<class Scheduler>
+class TaskQueueSpecializationConstrained<
+  Scheduler,
+  typename std::enable_if<
+    std::is_same<typename Scheduler::execution_space, Kokkos::Serial>::value
+  >::type
+>
+{
+public:
+
+  // Note: Scheduler may be an incomplete type at class scope (but not inside
+  // of the methods, obviously)
+
+  using execution_space = Kokkos::Serial;
+  using memory_space = Kokkos::HostSpace;
+  using scheduler_type = Scheduler;
+  using member_type = TaskTeamMemberAdapter<
+    HostThreadTeamMember<Kokkos::Serial>, scheduler_type
+  >;
+
+  static
+  void iff_single_thread_recursive_execute(scheduler_type const& scheduler) {
+    using task_base_type = TaskBase;
+    using queue_type = typename scheduler_type::queue_type;
+
+    task_base_type * const end = (task_base_type *) task_base_type::EndTag ;
+
+    Impl::HostThreadTeamData * const data = Impl::serial_get_thread_team_data();
+
+    member_type exec( scheduler, *data );
+
+    // Loop until no runnable task
+
+    task_base_type * task = end ;
+
+    auto* const queue = scheduler.m_queue;
+
+    do {
+
+      task = end ;
+
+      for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) {
+        for ( int j = 0 ; j < 2 && end == task ; ++j ) {
+          task = queue_type::pop_ready_task( & queue->m_ready[i][j] );
+        }
+      }
+
+      if ( end == task ) break ;
+
+      (*task->m_apply)( task , & exec );
+
+      queue->complete( task );
+
+    } while(1);
+
+  }
+
+  static
+  void execute(scheduler_type const& scheduler)
+  {
+    using task_base_type = TaskBase;
+    using queue_type = typename scheduler_type::queue_type;
+
+    task_base_type * const end = (task_base_type *) task_base_type::EndTag ;
+
+    // Set default buffers
+    serial_resize_thread_team_data(
+      0,   /* global reduce buffer */
+      512, /* team reduce buffer */
+      0,   /* team shared buffer */
+      0    /* thread local buffer */
+    );
+
+    auto* const queue = scheduler.m_queue;
+
+    Impl::HostThreadTeamData * const data = Impl::serial_get_thread_team_data();
+
+    member_type exec( scheduler, *data );
+
+    // Loop until all queues are empty
+    while ( 0 < queue->m_ready_count ) {
+
+      task_base_type * task = end ;
+
+      for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) {
+        for ( int j = 0 ; j < 2 && end == task ; ++j ) {
+          task = queue_type::pop_ready_task( & queue->m_ready[i][j] );
+        }
+      }
+
+      if ( end != task ) {
+
+        // pop_ready_task resulted in lock == task->m_next
+        // In the executing state
+
+        (*task->m_apply)( task , & exec );
+
+#if 0
+        printf( "TaskQueue<Serial>::executed: 0x%lx { 0x%lx 0x%lx %d %d %d }\n"
+        , uintptr_t(task)
+        , uintptr_t(task->m_wait)
+        , uintptr_t(task->m_next)
+        , task->m_task_type
+        , task->m_priority
+        , task->m_ref_count );
+#endif
+
+        // If a respawn then re-enqueue otherwise the task is complete
+        // and all tasks waiting on this task are updated.
+        queue->complete( task );
+      }
+      else if ( 0 != queue->m_ready_count ) {
+        Kokkos::abort("TaskQueue<Serial>::execute ERROR: ready_count");
+      }
+    }
+  }
+
+  template <typename TaskType>
+  static void
+  get_function_pointer(
+    typename TaskType::function_type& ptr,
+    typename TaskType::destroy_type& dtor
+  )
+  {
+    ptr = TaskType::apply;
+    dtor = TaskType::destroy;
+  }
+};
+
+extern template class TaskQueue< Kokkos::Serial, typename Kokkos::Serial::memory_space > ;
 
 }} /* namespace Kokkos::Impl */
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
index 658f1db06b..77eb69d081 100644
--- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
@@ -48,11 +48,11 @@ namespace Impl {
 
 __thread int SharedAllocationRecord<void, void>::t_tracking_enabled = 1;
 
+#ifdef KOKKOS_DEBUG
 bool
 SharedAllocationRecord< void , void >::
 is_sane( SharedAllocationRecord< void , void > * arg_record )
 {
-#ifdef KOKKOS_DEBUG
   SharedAllocationRecord * const root = arg_record ? arg_record->m_root : 0 ;
 
   bool ok = root != 0 && root->use_count() == 0 ;
@@ -102,16 +102,23 @@ is_sane( SharedAllocationRecord< void , void > * arg_record )
     }
   }
   return ok ;
-#else
-  Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord::is_sane only works with KOKKOS_DEBUG enabled");
-  return false ;
-#endif
 }
 
+#else
+
+bool
+SharedAllocationRecord< void , void >::
+is_sane( SharedAllocationRecord< void , void > * )
+{
+  Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord::is_sane only works with KOKKOS_DEBUG enabled");
+  return false ;
+}
+#endif //#ifdef KOKKOS_DEBUG
+
+#ifdef KOKKOS_DEBUG
 SharedAllocationRecord<void,void> *
 SharedAllocationRecord<void,void>::find( SharedAllocationRecord<void,void> * const arg_root , void * const arg_data_ptr )
 {
-#ifdef KOKKOS_DEBUG
   SharedAllocationRecord * root_next = 0 ;
   static constexpr SharedAllocationRecord * zero = nullptr;
 
@@ -130,11 +137,15 @@ SharedAllocationRecord<void,void>::find( SharedAllocationRecord<void,void> * con
     Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord failed locking/unlocking");
   }
   return r ;
+}
 #else
+SharedAllocationRecord<void,void> *
+SharedAllocationRecord<void,void>::find( SharedAllocationRecord<void,void> * const , void * const )
+{
   Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord::find only works with KOKKOS_DEBUG enabled");
   return nullptr;
-#endif
 }
+#endif
 
 
 /**\brief  Construct and insert into 'arg_root' tracking set.
@@ -271,6 +282,7 @@ decrement( SharedAllocationRecord< void , void > * arg_record )
   return arg_record ;
 }
 
+#ifdef KOKKOS_DEBUG
 void
 SharedAllocationRecord< void , void >::
 print_host_accessible_records( std::ostream & s
@@ -278,7 +290,6 @@ print_host_accessible_records( std::ostream & s
                              , const SharedAllocationRecord * const root
                              , const bool detail )
 {
-#ifdef KOKKOS_DEBUG
   const SharedAllocationRecord< void , void > * r = root ;
 
   char buffer[256] ;
@@ -339,12 +350,20 @@ print_host_accessible_records( std::ostream & s
       r = r->m_next ;
     } while ( r != root );
   }
+}
 #else
+void
+SharedAllocationRecord< void , void >::
+print_host_accessible_records( std::ostream &
+                             , const char * const
+                             , const SharedAllocationRecord * const
+                             , const bool )
+{
   Kokkos::Impl::throw_runtime_exception(
       "Kokkos::Impl::SharedAllocationRecord::print_host_accessible_records"
       " only works with KOKKOS_DEBUG enabled");
-#endif
 }
+#endif
 
 } /* namespace Impl */
 } /* namespace Kokkos */
diff --git a/lib/kokkos/core/src/impl/Kokkos_SimpleTaskScheduler.hpp b/lib/kokkos/core/src/impl/Kokkos_SimpleTaskScheduler.hpp
new file mode 100644
index 0000000000..c2dbc96814
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_SimpleTaskScheduler.hpp
@@ -0,0 +1,646 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_SIMPLETASKSCHEDULER_HPP
+#define KOKKOS_SIMPLETASKSCHEDULER_HPP
+
+//----------------------------------------------------------------------------
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_TaskScheduler_fwd.hpp>
+//----------------------------------------------------------------------------
+
+#include <Kokkos_MemoryPool.hpp>
+#include <impl/Kokkos_Tags.hpp>
+
+#include <Kokkos_Future.hpp>
+#include <impl/Kokkos_TaskQueue.hpp>
+#include <impl/Kokkos_SingleTaskQueue.hpp>
+#include <impl/Kokkos_MultipleTaskQueue.hpp>
+#include <impl/Kokkos_TaskQueueMultiple.hpp>
+#include <impl/Kokkos_TaskPolicyData.hpp>
+#include <impl/Kokkos_TaskTeamMember.hpp>
+#include <impl/Kokkos_EBO.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+namespace Impl {
+
+// TODO @tasking @cleanup move this
+template <class T>
+struct DefaultDestroy {
+  T* managed_object;
+  KOKKOS_FUNCTION
+  void destroy_shared_allocation() {
+    managed_object->~T();
+  }
+};
+
+
+template <class ExecutionSpace>
+class ExecutionSpaceInstanceStorage
+  : private NoUniqueAddressMemberEmulation<ExecutionSpace, DefaultCtorNotOnDevice>
+{
+private:
+
+  using base_t = NoUniqueAddressMemberEmulation<ExecutionSpace, DefaultCtorNotOnDevice>;
+
+protected:
+
+  constexpr explicit
+  ExecutionSpaceInstanceStorage()
+    : base_t()
+  { }
+
+  KOKKOS_INLINE_FUNCTION
+  constexpr explicit
+  ExecutionSpaceInstanceStorage(ExecutionSpace const& arg_execution_space)
+    : base_t(arg_execution_space)
+  { }
+
+  KOKKOS_INLINE_FUNCTION
+  constexpr explicit
+  ExecutionSpaceInstanceStorage(ExecutionSpace&& arg_execution_space)
+    : base_t(std::move(arg_execution_space))
+  { }
+
+  KOKKOS_INLINE_FUNCTION
+  ExecutionSpace& execution_space_instance() &
+  {
+    return this->no_unique_address_data_member();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  ExecutionSpace const& execution_space_instance() const &
+  {
+    return this->no_unique_address_data_member();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  ExecutionSpace&& execution_space_instance() &&
+  {
+    return std::move(*this).no_unique_address_data_member();
+  }
+};
+
+
+template <class MemorySpace>
+class MemorySpaceInstanceStorage
+  : private NoUniqueAddressMemberEmulation<MemorySpace, DefaultCtorNotOnDevice>
+{
+private:
+
+  using base_t = NoUniqueAddressMemberEmulation<MemorySpace, DefaultCtorNotOnDevice>;
+
+protected:
+
+  MemorySpaceInstanceStorage()
+    : base_t()
+  { }
+
+  KOKKOS_INLINE_FUNCTION
+  MemorySpaceInstanceStorage(MemorySpace const& arg_memory_space)
+    : base_t(arg_memory_space)
+  { }
+
+  KOKKOS_INLINE_FUNCTION
+  constexpr explicit
+  MemorySpaceInstanceStorage(MemorySpace&& arg_memory_space)
+    : base_t(arg_memory_space)
+  { }
+
+  KOKKOS_INLINE_FUNCTION
+  MemorySpace& memory_space_instance() &
+  {
+    return this->no_unique_address_data_member();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  MemorySpace const& memory_space_instance() const &
+  {
+    return this->no_unique_address_data_member();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  MemorySpace&& memory_space_instance() &&
+  {
+    return std::move(*this).no_unique_address_data_member();
+  }
+};
+
+} // end namespace Impl
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template <class ExecSpace, class QueueType>
+  // requires ExecutionSpace<ExecSpace> && TaskQueue<QueueType>
+class SimpleTaskScheduler
+  : public Impl::TaskSchedulerBase,
+    private Impl::ExecutionSpaceInstanceStorage<ExecSpace>,
+    private Impl::MemorySpaceInstanceStorage<typename QueueType::memory_space>,
+    private Impl::NoUniqueAddressMemberEmulation<typename QueueType::team_scheduler_info_type>
+{
+public:
+  // TODO @tasking @generalization (maybe?) don't force QueueType to be complete here
+
+  using scheduler_type = SimpleTaskScheduler; // tag as scheduler concept
+  using execution_space = ExecSpace;
+  using task_queue_type = QueueType;
+  using memory_space = typename task_queue_type::memory_space;
+  using memory_pool = typename task_queue_type::memory_pool;
+
+  using team_scheduler_info_type = typename task_queue_type::team_scheduler_info_type;
+  using task_scheduling_info_type = typename task_queue_type::task_scheduling_info_type;
+  using specialization = Impl::TaskQueueSpecialization<SimpleTaskScheduler>;
+  using member_type = typename specialization::member_type;
+
+  template <class Functor>
+  using runnable_task_type = typename QueueType::template runnable_task_type<Functor, SimpleTaskScheduler>;
+
+  using task_base_type = typename task_queue_type::task_base_type;
+  using runnable_task_base_type = typename task_queue_type::runnable_task_base_type;
+
+  using task_queue_traits = typename QueueType::task_queue_traits;
+
+  template <class ValueType>
+  using future_type = Kokkos::BasicFuture<ValueType, SimpleTaskScheduler>;
+  template <class FunctorType>
+  using future_type_for_functor = future_type<typename FunctorType::value_type>;
+
+private:
+
+  template <typename, typename>
+  friend class BasicFuture;
+
+  using track_type = Kokkos::Impl::SharedAllocationTracker;
+  using execution_space_storage = Impl::ExecutionSpaceInstanceStorage<execution_space>;
+  using memory_space_storage = Impl::MemorySpaceInstanceStorage<memory_space>;
+  using team_scheduler_info_storage = Impl::NoUniqueAddressMemberEmulation<team_scheduler_info_type>;
+
+  track_type m_track;
+  task_queue_type* m_queue = nullptr;
+
+  KOKKOS_INLINE_FUNCTION
+  static constexpr task_base_type* _get_task_ptr(std::nullptr_t) { return nullptr; }
+
+  template <class ValueType>
+  KOKKOS_INLINE_FUNCTION
+  static constexpr task_base_type* _get_task_ptr(future_type<ValueType>&& f)
+  {
+    return f.m_task;
+  }
+
+  template <
+    int TaskEnum,
+    class DepTaskType,
+    class FunctorType
+  >
+  KOKKOS_FUNCTION
+  future_type_for_functor<typename std::decay<FunctorType>::type>
+  _spawn_impl(
+    DepTaskType arg_predecessor_task,
+    TaskPriority arg_priority,
+    typename runnable_task_base_type::function_type apply_function_ptr,
+    typename runnable_task_base_type::destroy_type destroy_function_ptr,
+    FunctorType&& functor
+  )
+  {
+    KOKKOS_EXPECTS(m_queue != nullptr);
+
+    using functor_future_type = future_type_for_functor<typename std::decay<FunctorType>::type>;
+    using task_type = typename task_queue_type::template runnable_task_type<
+      FunctorType, scheduler_type
+    >;
+
+    // Reference count starts at two:
+    //   +1 for the matching decrement when task is complete
+    //   +1 for the future
+    auto& runnable_task = *m_queue->template allocate_and_construct<task_type>(
+      /* functor = */ std::forward<FunctorType>(functor),
+      /* apply_function_ptr = */ apply_function_ptr,
+      /* task_type = */ static_cast<Impl::TaskType>(TaskEnum),
+      /* priority = */ arg_priority,
+      /* queue_base = */ m_queue,
+      /* initial_reference_count = */ 2
+    );
+
+    if(arg_predecessor_task != nullptr) {
+      m_queue->initialize_scheduling_info_from_predecessor(
+        runnable_task, *arg_predecessor_task
+      );
+      runnable_task.set_predecessor(*arg_predecessor_task);
+      arg_predecessor_task->decrement_and_check_reference_count();
+    }
+    else {
+      m_queue->initialize_scheduling_info_from_team_scheduler_info(
+        runnable_task, team_scheduler_info()
+      );
+    }
+
+    auto rv = functor_future_type(&runnable_task);
+
+    Kokkos::memory_fence(); // fence to ensure dependent stores are visible
+
+    m_queue->schedule_runnable(
+      std::move(runnable_task),
+      team_scheduler_info()
+    );
+    // note that task may be already completed even here, so don't touch it again
+
+    return rv;
+  }
+
+
+public:
+
+  //----------------------------------------------------------------------------
+  // <editor-fold desc="Constructors, destructor, and assignment"> {{{2
+
+  SimpleTaskScheduler() = default;
+
+  explicit
+  SimpleTaskScheduler(
+    execution_space const& arg_execution_space,
+    memory_space const& arg_memory_space,
+    memory_pool const& arg_memory_pool
+  ) : execution_space_storage(arg_execution_space),
+      memory_space_storage(arg_memory_space)
+  {
+    // Ask the task queue how much space it needs (usually will just be
+    // sizeof(task_queue_type), but some queues may need additional storage
+    // dependent on runtime conditions or properties of the execution space)
+    auto const allocation_size = task_queue_type::task_queue_allocation_size(
+      arg_execution_space,
+      arg_memory_space,
+      arg_memory_pool
+    );
+
+    // TODO @tasking @generalization DSH better encapsulation of the SharedAllocationRecord pattern
+    using record_type = Impl::SharedAllocationRecord<
+      memory_space, Impl::DefaultDestroy<task_queue_type>
+    >;
+
+    // Allocate space for the task queue
+    auto* record = record_type::allocate(
+      memory_space(), "TaskQueue", allocation_size
+    );
+    m_queue = new (record->data()) task_queue_type(
+      arg_execution_space,
+      arg_memory_space,
+      arg_memory_pool
+    );
+    record->m_destroy.managed_object = m_queue;
+    m_track.assign_allocated_record_to_uninitialized(record);
+  }
+
+  explicit
+  SimpleTaskScheduler(
+    execution_space const& arg_execution_space,
+    memory_pool const& pool
+  ) : SimpleTaskScheduler(arg_execution_space, memory_space{}, pool)
+  { /* forwarding ctor, must be empty */ }
+
+  explicit
+  SimpleTaskScheduler(memory_pool const& pool)
+    : SimpleTaskScheduler(execution_space{}, memory_space{}, pool)
+  { /* forwarding ctor, must be empty */ }
+
+  SimpleTaskScheduler(
+    memory_space const & arg_memory_space,
+    size_t const mempool_capacity,
+    unsigned const mempool_min_block_size, // = 1u << 6
+    unsigned const mempool_max_block_size, // = 1u << 10
+    unsigned const mempool_superblock_size // = 1u << 12
+  ) : SimpleTaskScheduler(
+        execution_space{},
+        arg_memory_space,
+        memory_pool(
+          arg_memory_space, mempool_capacity, mempool_min_block_size,
+          mempool_max_block_size, mempool_superblock_size
+        )
+      )
+  { /* forwarding ctor, must be empty */ }
+
+  // </editor-fold> end Constructors, destructor, and assignment }}}2
+  //----------------------------------------------------------------------------
+
+  // Note that this is an expression of shallow constness
+  KOKKOS_INLINE_FUNCTION
+  task_queue_type& queue() const
+  {
+    KOKKOS_EXPECTS(m_queue != nullptr);
+    return *m_queue;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  SimpleTaskScheduler
+  get_team_scheduler(int rank_in_league) const noexcept
+  {
+    KOKKOS_EXPECTS(m_queue != nullptr);
+    auto rv = SimpleTaskScheduler{ *this };
+    rv.team_scheduler_info() = m_queue->initial_team_scheduler_info(rank_in_league);
+    return rv;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  execution_space const& get_execution_space() const { return this->execution_space_instance(); }
+
+  KOKKOS_INLINE_FUNCTION
+  team_scheduler_info_type& team_scheduler_info() &
+  {
+    return this->team_scheduler_info_storage::no_unique_address_data_member();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  team_scheduler_info_type const& team_scheduler_info() const &
+  {
+    return this->team_scheduler_info_storage::no_unique_address_data_member();
+  }
+
+  //----------------------------------------------------------------------------
+
+  #ifdef KOKKOS_ENABLE_DEPRECATED_CODE
+  // For backwards compatibility purposes only
+  KOKKOS_DEPRECATED
+  KOKKOS_INLINE_FUNCTION
+  memory_pool*
+  memory() const noexcept KOKKOS_DEPRECATED_TRAILING_ATTRIBUTE
+  {
+    if(m_queue != nullptr) return &(m_queue->get_memory_pool());
+    else return nullptr;
+  }
+  #endif
+
+  //----------------------------------------------------------------------------
+
+  template <int TaskEnum, typename DepFutureType, typename FunctorType>
+  KOKKOS_FUNCTION
+  static
+  Kokkos::BasicFuture<typename FunctorType::value_type, scheduler_type>
+  spawn(
+    Impl::TaskPolicyWithScheduler<TaskEnum, scheduler_type, DepFutureType>&& arg_policy,
+    typename runnable_task_base_type::function_type arg_function,
+    typename runnable_task_base_type::destroy_type arg_destroy,
+    FunctorType&& arg_functor
+  )
+  {
+    return std::move(arg_policy.scheduler()).template _spawn_impl<TaskEnum>(
+      _get_task_ptr(std::move(arg_policy.predecessor())),
+      arg_policy.priority(),
+      arg_function,
+      arg_destroy,
+      std::forward<FunctorType>(arg_functor)
+    );
+  }
+
+  template <int TaskEnum, typename DepFutureType, typename FunctorType>
+  KOKKOS_FUNCTION
+  Kokkos::BasicFuture<typename FunctorType::value_type, scheduler_type>
+  spawn(
+    Impl::TaskPolicyWithPredecessor<TaskEnum, DepFutureType>&& arg_policy,
+    FunctorType&& arg_functor
+  )
+  {
+    static_assert(
+      std::is_same<typename DepFutureType::scheduler_type, scheduler_type>::value,
+      "Can't create a task policy from a scheduler and a future from a different scheduler"
+    );
+
+    using task_type = runnable_task_type<FunctorType>;
+    typename task_type::function_type const ptr = task_type::apply;
+    typename task_type::destroy_type const dtor = task_type::destroy;
+
+    return _spawn_impl<TaskEnum>(
+      std::move(arg_policy).predecessor().m_task,
+      arg_policy.priority(),
+      ptr, dtor,
+      std::forward<FunctorType>(arg_functor)
+    );
+  }
+
+  template <class FunctorType, class ValueType, class Scheduler>
+  KOKKOS_FUNCTION
+  static void
+  respawn(
+    FunctorType* functor,
+    BasicFuture<ValueType, Scheduler> const& predecessor,
+    TaskPriority priority = TaskPriority::Regular
+  ) {
+    using task_type = typename task_queue_type::template runnable_task_type<
+      FunctorType, scheduler_type
+    >;
+
+    auto& task = *static_cast<task_type*>(functor);
+
+    KOKKOS_EXPECTS(!task.get_respawn_flag());
+
+    task.set_priority(priority);
+    task.set_predecessor(*predecessor.m_task);
+    task.set_respawn_flag(true);
+  }
+
+  template <class FunctorType>
+  KOKKOS_FUNCTION
+  static void
+  respawn(
+    FunctorType* functor,
+    scheduler_type const&,
+    TaskPriority priority = TaskPriority::Regular
+  ) {
+    using task_type = typename task_queue_type::template runnable_task_type<
+      FunctorType, scheduler_type
+    >;
+
+    auto& task = *static_cast<task_type*>(functor);
+
+    KOKKOS_EXPECTS(!task.get_respawn_flag());
+
+    task.set_priority(priority);
+    KOKKOS_ASSERT(not task.has_predecessor());
+    task.set_respawn_flag(true);
+  }
+
+
+  template <class ValueType>
+  KOKKOS_FUNCTION
+  future_type<void>
+  when_all(BasicFuture<ValueType, scheduler_type> const predecessors[], int n_predecessors) {
+
+    // TODO @tasking @generalization DSH propagate scheduling info
+
+    using task_type = typename task_queue_type::aggregate_task_type;
+
+    future_type<void> rv;
+
+    if(n_predecessors > 0) {
+      task_queue_type* queue_ptr = nullptr;
+
+      // Loop over the predecessors to find the queue and increment the reference
+      // counts
+      for(int i_pred = 0; i_pred < n_predecessors; ++i_pred) {
+
+        auto* predecessor_task_ptr = predecessors[i_pred].m_task;
+
+        if(predecessor_task_ptr != nullptr) {
+          // TODO @tasking @cleanup DSH figure out when this is allowed to be nullptr (if at all anymore)
+
+          // Increment reference count to track subsequent assignment.
+          // TODO @tasking @optimization DSH figure out if this reference count increment is necessary
+          predecessor_task_ptr->increment_reference_count();
+
+          // TODO @tasking @cleanup DSH we should just set a boolean here instead to make this more readable
+          queue_ptr = m_queue;
+        }
+
+      } // end loop over predecessors
+
+      // This only represents a non-ready future if at least one of the predecessors
+      // has a task (and thus, a queue)
+      if(queue_ptr != nullptr) {
+        auto& q = *queue_ptr;
+
+        auto* aggregate_task_ptr = q.template allocate_and_construct_with_vla_emulation<
+          task_type, task_base_type*
+        >(
+          /* n_vla_entries = */ n_predecessors,
+          /* aggregate_predecessor_count = */ n_predecessors,
+          /* queue_base = */ &q,
+          /* initial_reference_count = */ 2
+        );
+
+        rv = future_type<void>(aggregate_task_ptr);
+
+        for(int i_pred = 0; i_pred < n_predecessors; ++i_pred) {
+          aggregate_task_ptr->vla_value_at(i_pred) = predecessors[i_pred].m_task;
+        }
+
+        Kokkos::memory_fence(); // we're touching very questionable memory, so be sure to fence
+
+        q.schedule_aggregate(std::move(*aggregate_task_ptr), team_scheduler_info());
+        // the aggregate may be processed at any time, so don't touch it after this
+      }
+    }
+
+    return rv;
+  }
+
+  template <class F>
+  KOKKOS_FUNCTION
+  future_type<void>
+  when_all(int n_calls, F&& func)
+  {
+    // TODO @tasking @generalization DSH propagate scheduling info?
+
+    // later this should be std::invoke_result_t
+    using generated_type = decltype(func(0));
+    using task_type = typename task_queue_type::aggregate_task_type;
+
+    static_assert(
+      is_future<generated_type>::value,
+      "when_all function must return a Kokkos future (an instance of Kokkos::BasicFuture)"
+    );
+    static_assert(
+      std::is_base_of<scheduler_type, typename generated_type::scheduler_type>::value,
+      "when_all function must return a Kokkos::BasicFuture of a compatible scheduler type"
+    );
+
+    auto* aggregate_task = m_queue->template allocate_and_construct_with_vla_emulation<
+      task_type, task_base_type*
+    >(
+      /* n_vla_entries = */ n_calls,
+      /* aggregate_predecessor_count = */ n_calls,
+      /* queue_base = */ m_queue,
+      /* initial_reference_count = */ 2
+    );
+
+    auto rv = future_type<void>(aggregate_task);
+
+    for(int i_call = 0; i_call < n_calls; ++i_call) {
+
+      auto generated_future = func(i_call);
+
+      if(generated_future.m_task != nullptr) {
+        generated_future.m_task->increment_reference_count();
+        aggregate_task->vla_value_at(i_call) = generated_future.m_task;
+
+        KOKKOS_ASSERT(m_queue == generated_future.m_task->ready_queue_base_ptr()
+          && "Queue mismatch in when_all"
+        );
+      }
+
+    }
+
+    Kokkos::memory_fence();
+
+    m_queue->schedule_aggregate(std::move(*aggregate_task), team_scheduler_info());
+    // This could complete at any moment, so don't touch anything after this
+
+    return rv;
+  }
+
+};
+
+
+template<class ExecSpace, class QueueType>
+inline
+void wait(SimpleTaskScheduler<ExecSpace, QueueType> const& scheduler)
+{
+  using scheduler_type = SimpleTaskScheduler<ExecSpace, QueueType>;
+  scheduler_type::specialization::execute(scheduler);
+}
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//---------------------------------------------------------------------------#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_SIMPLETASKSCHEDULER_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_SingleTaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_SingleTaskQueue.hpp
new file mode 100644
index 0000000000..d73028eb5b
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_SingleTaskQueue.hpp
@@ -0,0 +1,207 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_SINGLETASKQUEUE_HPP
+#define KOKKOS_IMPL_SINGLETASKQUEUE_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+
+#include <Kokkos_TaskScheduler_fwd.hpp>
+#include <Kokkos_Core_fwd.hpp>
+
+#include <Kokkos_MemoryPool.hpp>
+
+#include <impl/Kokkos_TaskBase.hpp>
+#include <impl/Kokkos_TaskResult.hpp>
+
+#include <impl/Kokkos_TaskQueueMemoryManager.hpp>
+#include <impl/Kokkos_TaskQueueCommon.hpp>
+#include <impl/Kokkos_Memory_Fence.hpp>
+#include <impl/Kokkos_Atomic_Increment.hpp>
+#include <impl/Kokkos_OptionalRef.hpp>
+#include <impl/Kokkos_LIFO.hpp>
+
+#include <string>
+#include <typeinfo>
+#include <stdexcept>
+
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template <
+  class ExecSpace,
+  class MemorySpace,
+  class TaskQueueTraits,
+  class MemoryPool
+>
+class SingleTaskQueue
+  : public TaskQueueMemoryManager<ExecSpace, MemorySpace, MemoryPool>,
+    public TaskQueueCommonMixin<SingleTaskQueue<ExecSpace, MemorySpace, TaskQueueTraits, MemoryPool>>
+{
+private:
+
+  using base_t = TaskQueueMemoryManager<ExecSpace, MemorySpace, MemoryPool>;
+  using common_mixin_t = TaskQueueCommonMixin<SingleTaskQueue>;
+
+  struct EmptyTeamSchedulerInfo { };
+  struct EmptyTaskSchedulingInfo { };
+
+public:
+
+  using task_queue_type = SingleTaskQueue; // mark as task_queue concept
+  using task_queue_traits = TaskQueueTraits;
+  using task_base_type = TaskNode<TaskQueueTraits>;
+  using ready_queue_type = typename TaskQueueTraits::template ready_queue_type<task_base_type>;
+
+  using team_scheduler_info_type = EmptyTeamSchedulerInfo;
+  using task_scheduling_info_type = EmptyTaskSchedulingInfo;
+
+  using runnable_task_base_type = RunnableTaskBase<TaskQueueTraits>;
+
+  template <class Functor, class Scheduler>
+    // requires TaskScheduler<Scheduler> && TaskFunctor<Functor>
+  using runnable_task_type = RunnableTask<
+    task_queue_traits, Scheduler, typename Functor::value_type, Functor
+  >;
+
+  using aggregate_task_type = AggregateTask<task_queue_traits, task_scheduling_info_type>;
+
+  // Number of allowed priorities
+  static constexpr int NumQueue = 3;
+
+private:
+
+  ready_queue_type m_ready_queues[NumQueue][2];
+
+public:
+
+  //----------------------------------------------------------------------------
+  // <editor-fold desc="Constructors, destructors, and assignment"> {{{2
+
+  SingleTaskQueue() = delete;
+  SingleTaskQueue(SingleTaskQueue const&) = delete;
+  SingleTaskQueue(SingleTaskQueue&&) = delete;
+  SingleTaskQueue& operator=(SingleTaskQueue const&) = delete;
+  SingleTaskQueue& operator=(SingleTaskQueue&&) = delete;
+
+  explicit
+  SingleTaskQueue(
+    typename base_t::execution_space const&,
+    typename base_t::memory_space const&,
+    typename base_t::memory_pool const& arg_memory_pool
+  )
+    : base_t(arg_memory_pool)
+  { }
+
+  ~SingleTaskQueue() {
+    for(int i_priority = 0; i_priority < NumQueue; ++i_priority) {
+      KOKKOS_EXPECTS(m_ready_queues[i_priority][TaskTeam].empty());
+      KOKKOS_EXPECTS(m_ready_queues[i_priority][TaskSingle].empty());
+    }
+  }
+
+  // </editor-fold> end Constructors, destructors, and assignment }}}2
+  //----------------------------------------------------------------------------
+
+  KOKKOS_FUNCTION
+  void
+  schedule_runnable(
+    runnable_task_base_type&& task,
+    team_scheduler_info_type const& info
+  ) {
+    this->schedule_runnable_to_queue(
+      std::move(task),
+      m_ready_queues[int(task.get_priority())][int(task.get_task_type())],
+      info
+    );
+    // Task may be enqueued and may be run at any point; don't touch it (hence
+    // the use of move semantics)
+  }
+
+  KOKKOS_FUNCTION
+  OptionalRef<task_base_type>
+  pop_ready_task(
+    team_scheduler_info_type const& info
+  )
+  {
+    OptionalRef<task_base_type> return_value;
+    // always loop in order of priority first, then prefer team tasks over single tasks
+    for(int i_priority = 0; i_priority < NumQueue; ++i_priority) {
+
+      // Check for a team task with this priority
+      return_value = m_ready_queues[i_priority][TaskTeam].pop();
+      if(return_value) return return_value;
+
+      // Check for a single task with this priority
+      return_value = m_ready_queues[i_priority][TaskSingle].pop();
+      if(return_value) return return_value;
+
+    }
+    // if nothing was found, return a default-constructed (empty) OptionalRef
+    return return_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  constexpr team_scheduler_info_type
+  initial_team_scheduler_info(int) const noexcept { return { }; }
+
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_IMPL_SINGLETASKQUEUE_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp
new file mode 100644
index 0000000000..b0c06fb26e
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp
@@ -0,0 +1,329 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#ifndef KOKKOS_IMPL_TASKBASE_HPP
+#define KOKKOS_IMPL_TASKBASE_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+#include <Kokkos_TaskScheduler_fwd.hpp>
+#include <Kokkos_Core_fwd.hpp>
+
+#include <impl/Kokkos_LIFO.hpp>
+
+#include <string>
+#include <typeinfo>
+#include <stdexcept>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+/** \brief  Base class for task management, access, and execution.
+ *
+ *  Inheritance structure to allow static_cast from the task root type
+ *  and a task's FunctorType.
+ *
+ *    // Enable a functor to access the base class
+ *    // and provide memory for result value.
+ *    TaskBase< Space , ResultType , FunctorType >
+ *      : TaskBase< void , void , void >
+ *      , FunctorType
+ *      { ... };
+ *    Followed by memory allocated for result value.
+ *
+ *
+ *  States of a task:
+ *
+ *    Constructing State, NOT IN a linked list
+ *      m_wait == 0
+ *      m_next == 0
+ *
+ *    Scheduling transition : Constructing -> Waiting
+ *      before:
+ *        m_wait == 0
+ *        m_next == this task's initial dependence, 0 if none
+ *      after:
+ *        m_wait == EndTag
+ *        m_next == EndTag
+ *
+ *    Waiting State, IN a linked list
+ *      m_apply != 0
+ *      m_queue != 0
+ *      m_ref_count > 0
+ *      m_wait == head of linked list of tasks waiting on this task
+ *      m_next == next of linked list of tasks
+ *
+ *    transition : Waiting -> Executing
+ *      before:
+ *        m_next == EndTag
+ *      after::
+ *        m_next == LockTag
+ *
+ *    Executing State, NOT IN a linked list
+ *      m_apply != 0
+ *      m_queue != 0
+ *      m_ref_count > 0
+ *      m_wait == head of linked list of tasks waiting on this task
+ *      m_next == LockTag
+ *
+ *    Respawn transition : Executing -> Executing-Respawn
+ *      before:
+ *        m_next == LockTag
+ *      after:
+ *        m_next == this task's updated dependence, 0 if none
+ *
+ *    Executing-Respawn State, NOT IN a linked list
+ *      m_apply != 0
+ *      m_queue != 0
+ *      m_ref_count > 0
+ *      m_wait == head of linked list of tasks waiting on this task
+ *      m_next == this task's updated dependence, 0 if none
+ *
+ *    transition : Executing -> Complete
+ *      before:
+ *        m_wait == head of linked list
+ *      after:
+ *        m_wait == LockTag
+ *
+ *    Complete State, NOT IN a linked list
+ *      m_wait == LockTag: cannot add dependence (<=> complete)
+ *      m_next == LockTag: not a member of a wait queue
+ *
+ */
+class TaskBase
+{
+public:
+
+  enum : int16_t   { TaskTeam = 0 , TaskSingle = 1 , Aggregate = 2 };
+  enum : uintptr_t { LockTag = ~uintptr_t(0) , EndTag = ~uintptr_t(1) };
+
+  template<typename, typename> friend class Kokkos::BasicTaskScheduler ;
+
+  using queue_type = TaskQueueBase;
+
+  using function_type = void(*)( TaskBase * , void * );
+  typedef void (* destroy_type) ( TaskBase * );
+
+  // sizeof(TaskBase) == 48
+
+  function_type m_apply = nullptr;         ///< Apply function pointer
+  queue_type* m_queue = nullptr;          ///< Pointer to the scheduler
+  TaskBase* m_next = nullptr; ///< next in linked list of ready tasks
+  TaskBase* m_wait = nullptr; ///< Queue of tasks waiting on this
+  int32_t m_ref_count = 0;
+  int32_t m_alloc_size = 0;
+  int32_t m_dep_count ;                    ///< Aggregate's number of dependences
+  int16_t        m_task_type ;   ///< Type of task
+  int16_t        m_priority ;    ///< Priority of runnable task
+
+  TaskBase( TaskBase && ) = delete ;
+  TaskBase( const TaskBase & ) = delete ;
+  TaskBase & operator = ( TaskBase && ) = delete ;
+  TaskBase & operator = ( const TaskBase & ) = delete ;
+
+#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND
+  KOKKOS_INLINE_FUNCTION ~TaskBase() {};
+#else
+  KOKKOS_INLINE_FUNCTION ~TaskBase() = default;
+#endif
+
+  KOKKOS_INLINE_FUNCTION constexpr
+  TaskBase()
+    : m_apply( nullptr )
+    , m_queue( nullptr )
+    , m_next( nullptr )
+    , m_wait( nullptr )
+    , m_ref_count( 0 )
+    , m_alloc_size( 0 )
+    , m_dep_count( 0 )
+    , m_task_type( 0 )
+    , m_priority( 0 )
+    {}
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  TaskBase * volatile * aggregate_dependences() volatile
+    { return reinterpret_cast<TaskBase*volatile*>( this + 1 ); }
+
+  KOKKOS_INLINE_FUNCTION
+  bool requested_respawn()
+    {
+      // This should only be called when a task has finished executing and is
+      // in the transition to either the complete or executing-respawn state.
+      TaskBase * const lock = reinterpret_cast< TaskBase * >( LockTag );
+      return lock != m_next;
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void add_dependence( TaskBase* dep )
+    {
+      // Precondition: lock == m_next
+
+      TaskBase * const lock = (TaskBase *) LockTag ;
+
+      // Assign dependence to m_next.  It will be processed in the subsequent
+      // call to schedule.  Error if the dependence is reset.
+      if ( lock != Kokkos::atomic_exchange( & m_next, dep ) ) {
+        Kokkos::abort("TaskScheduler ERROR: resetting task dependence");
+      }
+
+      if ( 0 != dep ) {
+        // The future may be destroyed upon returning from this call
+        // so increment reference count to track this assignment.
+        Kokkos::atomic_increment( &(dep->m_ref_count) );
+      }
+    }
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  int32_t reference_count() const
+    { return *((int32_t volatile *)( & m_ref_count )); }
+
+};
+
+static_assert( sizeof(TaskBase) == 48
+             , "Verifying expected sizeof(TaskBase)" );
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class Scheduler, typename ResultType , class FunctorType >
+class Task
+  : public TaskBase,
+    public FunctorType
+{
+public:
+
+  Task() = delete ;
+  Task( Task && ) = delete ;
+  Task( const Task & ) = delete ;
+  Task & operator = ( Task && ) = delete ;
+  Task & operator = ( const Task & ) = delete ;
+
+
+  using root_type = TaskBase;
+  using functor_type = FunctorType ;
+  using result_type = ResultType ;
+
+  using specialization = TaskQueueSpecialization<Scheduler> ;
+  using member_type = typename specialization::member_type ;
+
+  KOKKOS_INLINE_FUNCTION
+  void apply_functor( member_type * const member , void * )
+    { this->functor_type::operator()( *member ); }
+
+  template< typename T >
+  KOKKOS_INLINE_FUNCTION
+  void apply_functor( member_type * const member
+                    , T           * const result )
+    { this->functor_type::operator()( *member , *result ); }
+
+  KOKKOS_FUNCTION static
+  void destroy( root_type * root )
+  {
+    TaskResult<result_type>::destroy(root);
+  }
+
+  KOKKOS_FUNCTION static
+  void apply( root_type * root , void * exec )
+    {
+      Task* const task = static_cast< Task * >( root );
+      member_type * const member = reinterpret_cast< member_type * >( exec );
+      result_type * const result = TaskResult< result_type >::ptr( task );
+
+      // Task may be serial or team.
+      // If team then must synchronize before querying if respawn was requested.
+      // If team then only one thread calls destructor.
+
+      const bool only_one_thread =
+#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA)
+        0 == threadIdx.x && 0 == threadIdx.y ;
+#else
+        0 == member->team_rank();
+#endif
+
+      task->apply_functor( member , result );
+
+      member->team_barrier();
+
+      if ( only_one_thread && !(task->requested_respawn()) ) {
+        // Did not respawn, destroy the functor to free memory.
+        task->functor_type::~functor_type();
+        // Cannot destroy and deallocate the task until its dependences
+        // have been processed.
+      }
+    }
+
+  // Constructor for runnable task
+  KOKKOS_INLINE_FUNCTION constexpr
+  Task( FunctorType && arg_functor )
+    : root_type() , functor_type( std::move(arg_functor) )
+  { }
+
+  KOKKOS_INLINE_FUNCTION
+  ~Task() = delete;
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_IMPL_TASKBASE_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp
new file mode 100644
index 0000000000..35f8853f1f
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp
@@ -0,0 +1,758 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#ifndef KOKKOS_IMPL_TASKNODE_HPP
+#define KOKKOS_IMPL_TASKNODE_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+#include <Kokkos_TaskScheduler_fwd.hpp>
+#include <Kokkos_Core_fwd.hpp>
+
+#include <Kokkos_PointerOwnership.hpp>
+
+#include <impl/Kokkos_VLAEmulation.hpp>
+#include <impl/Kokkos_LIFO.hpp>
+#include <impl/Kokkos_ChaseLev.hpp>
+#include <impl/Kokkos_EBO.hpp>
+#include <Kokkos_Concepts.hpp>
+
+#include <string>
+#include <typeinfo>
+#include <stdexcept>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+enum TaskType : int16_t   { TaskTeam = 0 , TaskSingle = 1 , Aggregate = 2, TaskSpecial = -1 };
+
+//==============================================================================
+
+/** Intrusive base class for things allocated with a Kokkos::MemoryPool
+ *
+ *  @warning Memory pools assume that the address of this class is the same
+ *           as the address of the most derived type that was allocated to
+ *           have the given size.  As a consequence, when interacting with
+ *           multiple inheritance, this must always be the first base class
+ *           of any derived class that uses it!
+ *  @todo Consider inverting inheritance structure to avoid this problem?
+ *
+ *  @tparam CountType type of integer used to store the allocation size
+ */
+template <class CountType = int32_t>
+class alignas(void*) PoolAllocatedObjectBase {
+public:
+
+  using pool_allocation_size_type = CountType;
+
+private:
+
+  pool_allocation_size_type m_alloc_size;
+
+public:
+
+
+  KOKKOS_INLINE_FUNCTION
+  constexpr explicit PoolAllocatedObjectBase(pool_allocation_size_type allocation_size)
+    : m_alloc_size(allocation_size)
+  { }
+
+  KOKKOS_INLINE_FUNCTION
+  CountType get_allocation_size() const noexcept { return m_alloc_size; }
+
+};
+
+//==============================================================================
+
+
+// TODO @tasking @cleanup DSH move this?
+template <class CountType = int32_t>
+class ReferenceCountedBase {
+public:
+
+  using reference_count_size_type = CountType;
+
+private:
+
+  reference_count_size_type m_ref_count = 0;
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  constexpr explicit
+  ReferenceCountedBase(reference_count_size_type initial_reference_count)
+    : m_ref_count(initial_reference_count)
+  {
+    // This can't be here because it breaks constexpr
+    // KOKKOS_EXPECTS(initial_reference_count > 0);
+  }
+
+  /** Decrement the reference count,
+   *  and return true iff this decrement caused
+   *  the reference count to become zero
+   */
+  KOKKOS_INLINE_FUNCTION
+  bool decrement_and_check_reference_count()
+  {
+    // TODO @tasking @memory_order DSH memory order
+    auto old_count = Kokkos::atomic_fetch_add(&m_ref_count, -1);
+
+    KOKKOS_ASSERT(old_count > 0 && "reference count greater less than zero!");
+
+    return (old_count == 1);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void increment_reference_count()
+  {
+    Kokkos::atomic_increment(&m_ref_count);
+  }
+
+};
+
+template <class TaskQueueTraits, class SchedulingInfo>
+class AggregateTask;
+
+template <class TaskQueueTraits>
+class RunnableTaskBase;
+
+//==============================================================================
+
+template <class TaskQueueTraits>
+class TaskNode
+  : public PoolAllocatedObjectBase<int32_t>, // size 4, must be first!
+    public ReferenceCountedBase<int32_t>, // size 4
+    public TaskQueueTraits::template intrusive_task_base_type<TaskNode<TaskQueueTraits>> // size 8+
+{
+public:
+
+  using priority_type = int16_t;
+
+private:
+
+  using task_base_type = TaskNode<TaskQueueTraits>;
+  using pool_allocated_base_type = PoolAllocatedObjectBase<int32_t>;
+  using reference_counted_base_type = ReferenceCountedBase<int32_t>;
+  using task_queue_traits = TaskQueueTraits;
+  using waiting_queue_type =
+    typename task_queue_traits::template waiting_queue_type<TaskNode>;
+
+  waiting_queue_type m_wait_queue; // size 8+
+
+  // TODO @tasking @cleanup DSH eliminate this, or make its purpose a bit more clear.  It's only used in BasicFuture, and only for deallocation purposes
+  TaskQueueBase* m_ready_queue_base;
+
+  TaskType m_task_type;  // size 2
+  priority_type m_priority; // size 2
+  bool m_is_respawning = false;
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  constexpr
+  TaskNode(
+    TaskType task_type,
+    TaskPriority priority,
+    TaskQueueBase* queue_base,
+    reference_count_size_type initial_reference_count,
+    pool_allocation_size_type allocation_size
+  ) : pool_allocated_base_type(
+        /* allocation_size = */ allocation_size
+      ),
+      reference_counted_base_type(
+        /* initial_reference_count = */ initial_reference_count
+      ),
+      m_wait_queue(),
+      m_ready_queue_base(queue_base),
+      m_task_type(task_type),
+      m_priority(static_cast<priority_type>(priority)),
+      m_is_respawning(false)
+  { }
+
+  TaskNode() = delete;
+  TaskNode(TaskNode const&) = delete;
+  TaskNode(TaskNode&&) = delete;
+  TaskNode& operator=(TaskNode const&) = delete;
+  TaskNode& operator=(TaskNode&&) = delete;
+
+  KOKKOS_INLINE_FUNCTION
+  bool is_aggregate() const noexcept { return m_task_type == TaskType::Aggregate; }
+
+  KOKKOS_INLINE_FUNCTION
+  bool is_runnable() const noexcept { return m_task_type != TaskType::Aggregate; }
+
+  KOKKOS_INLINE_FUNCTION
+  bool is_runnable() const volatile noexcept { return m_task_type != TaskType::Aggregate; }
+
+  KOKKOS_INLINE_FUNCTION
+  bool is_single_runnable() const noexcept { return m_task_type == TaskType::TaskSingle; }
+
+  KOKKOS_INLINE_FUNCTION
+  bool is_team_runnable() const noexcept { return m_task_type == TaskType::TaskTeam; }
+
+  KOKKOS_INLINE_FUNCTION
+  TaskType get_task_type() const noexcept { return m_task_type; }
+
+  KOKKOS_INLINE_FUNCTION
+  RunnableTaskBase<TaskQueueTraits>&
+  as_runnable_task() & {
+    KOKKOS_EXPECTS(this->is_runnable());
+    return static_cast<RunnableTaskBase<TaskQueueTraits>&>(*this);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  RunnableTaskBase<TaskQueueTraits> const&
+  as_runnable_task() const & {
+    KOKKOS_EXPECTS(this->is_runnable());
+    return static_cast<RunnableTaskBase<TaskQueueTraits> const&>(*this);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  RunnableTaskBase<TaskQueueTraits> volatile&
+  as_runnable_task() volatile & {
+    KOKKOS_EXPECTS(this->is_runnable());
+    return static_cast<RunnableTaskBase<TaskQueueTraits> volatile&>(*this);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  RunnableTaskBase<TaskQueueTraits> const volatile&
+  as_runnable_task() const volatile & {
+    KOKKOS_EXPECTS(this->is_runnable());
+    return static_cast<RunnableTaskBase<TaskQueueTraits> const volatile&>(*this);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  RunnableTaskBase<TaskQueueTraits>&&
+  as_runnable_task() && {
+    KOKKOS_EXPECTS(this->is_runnable());
+    return static_cast<RunnableTaskBase<TaskQueueTraits>&&>(*this);
+  }
+
+  template <class SchedulingInfo>
+  KOKKOS_INLINE_FUNCTION
+  AggregateTask<TaskQueueTraits, SchedulingInfo>&
+  as_aggregate() & {
+    KOKKOS_EXPECTS(this->is_aggregate());
+    return static_cast<AggregateTask<TaskQueueTraits, SchedulingInfo>&>(*this);
+  }
+
+  template <class SchedulingInfo>
+  KOKKOS_INLINE_FUNCTION
+  AggregateTask<TaskQueueTraits, SchedulingInfo> const&
+  as_aggregate() const & {
+    KOKKOS_EXPECTS(this->is_aggregate());
+    return static_cast<AggregateTask<TaskQueueTraits, SchedulingInfo> const&>(*this);
+  }
+
+  template <class SchedulingInfo>
+  KOKKOS_INLINE_FUNCTION
+  AggregateTask<TaskQueueTraits, SchedulingInfo>&&
+  as_aggregate() && {
+    KOKKOS_EXPECTS(this->is_aggregate());
+    return static_cast<AggregateTask<TaskQueueTraits, SchedulingInfo>&&>(*this);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool try_add_waiting(task_base_type& depends_on_this) {
+    return m_wait_queue.try_push(depends_on_this);
+  }
+
+  template <class Function>
+  KOKKOS_INLINE_FUNCTION
+  void consume_wait_queue(Function&& f) {
+    KOKKOS_EXPECTS(not m_wait_queue.is_consumed());
+    m_wait_queue.consume(std::forward<Function>(f));
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool wait_queue_is_consumed() const noexcept {
+    // TODO @tasking @memory_order DSH memory order
+    return m_wait_queue.is_consumed();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  TaskQueueBase*
+  ready_queue_base_ptr() const noexcept {
+    return m_ready_queue_base;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void set_priority(TaskPriority priority) noexcept {
+    KOKKOS_EXPECTS(!this->is_enqueued());
+    m_priority = (priority_type)priority;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void set_priority(TaskPriority priority) volatile noexcept {
+    KOKKOS_EXPECTS(!this->is_enqueued());
+    m_priority = (priority_type)priority;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPriority get_priority() const noexcept {
+    return (TaskPriority)m_priority;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool get_respawn_flag() const { return m_is_respawning; }
+
+  KOKKOS_INLINE_FUNCTION
+  void set_respawn_flag(bool value = true) {
+    m_is_respawning = value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void set_respawn_flag(bool value = true) volatile {
+    m_is_respawning = value;
+  }
+
+};
+
+//==============================================================================
+
+template <class BaseClass, class SchedulingInfo>
+class SchedulingInfoStorage;
+
+//==============================================================================
+
+template <class BaseType, class SchedulingInfo>
+class SchedulingInfoStorage
+  : public BaseType, // must be first base class for allocation reasons!!!
+    private NoUniqueAddressMemberEmulation<SchedulingInfo>
+{
+
+private:
+
+  using base_t = BaseType;
+  using task_scheduling_info_type = SchedulingInfo;
+
+public:
+
+  using base_t::base_t;
+
+  KOKKOS_INLINE_FUNCTION
+  task_scheduling_info_type& scheduling_info() &
+  {
+    return this->no_unique_address_data_member();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  task_scheduling_info_type const& scheduling_info() const &
+  {
+    return this->no_unique_address_data_member();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  task_scheduling_info_type&& scheduling_info() &&
+  {
+    return std::move(*this).no_unique_address_data_member();
+  }
+
+};
+
+
+//==============================================================================
+
+template <class TaskQueueTraits, class SchedulingInfo>
+class alignas(16) AggregateTask final
+  : public SchedulingInfoStorage<
+      TaskNode<TaskQueueTraits>,
+      SchedulingInfo
+    >, // must be first base class for allocation reasons!!!
+    public ObjectWithVLAEmulation<
+      AggregateTask<TaskQueueTraits, SchedulingInfo>,
+      OwningRawPtr<TaskNode<TaskQueueTraits>>
+    >
+{
+private:
+
+  using base_t = SchedulingInfoStorage<
+    TaskNode<TaskQueueTraits>,
+    SchedulingInfo
+  >;
+  using vla_base_t = ObjectWithVLAEmulation<
+    AggregateTask<TaskQueueTraits, SchedulingInfo>,
+    OwningRawPtr<TaskNode<TaskQueueTraits>>
+  >;
+
+  using task_base_type = TaskNode<TaskQueueTraits>;
+
+public:
+
+  using aggregate_task_type = AggregateTask; // concept marker
+
+  template <class... Args>
+    // requires std::is_constructible_v<base_t, Args&&...>
+  KOKKOS_INLINE_FUNCTION
+  constexpr explicit
+  AggregateTask(
+    int32_t aggregate_predecessor_count,
+    Args&&... args
+  ) : base_t(
+        TaskType::Aggregate,
+        TaskPriority::Regular, // all aggregates are regular priority
+        std::forward<Args>(args)...
+      ),
+      vla_base_t(aggregate_predecessor_count)
+  { }
+
+  KOKKOS_INLINE_FUNCTION
+  int32_t dependence_count() const { return this->n_vla_entries(); }
+
+};
+
+//KOKKOS_IMPL_IS_CONCEPT(aggregate_task);
+
+//==============================================================================
+
+
+template <class TaskQueueTraits>
+class RunnableTaskBase
+  : public TaskNode<TaskQueueTraits> // must be first base class for allocation reasons!!!
+{
+private:
+
+  using base_t = TaskNode<TaskQueueTraits>;
+
+public:
+
+  using task_base_type = TaskNode<TaskQueueTraits>;
+  using function_type = void(*)( task_base_type * , void * );
+  using destroy_type = void(*)( task_base_type * );
+  using runnable_task_type = RunnableTaskBase;
+
+private:
+
+  function_type m_apply;
+  task_base_type* m_predecessor = nullptr;
+
+public:
+
+  template <class... Args>
+    // requires std::is_constructible_v<base_t, Args&&...>
+  KOKKOS_INLINE_FUNCTION
+  constexpr explicit
+  RunnableTaskBase(
+    function_type apply_function_ptr,
+    Args&&... args
+  ) : base_t(std::forward<Args>(args)...),
+      m_apply(apply_function_ptr)
+  { }
+
+  KOKKOS_INLINE_FUNCTION
+  bool has_predecessor() const { return m_predecessor != nullptr; }
+
+  KOKKOS_INLINE_FUNCTION
+  void clear_predecessor() { m_predecessor = nullptr; }
+
+  KOKKOS_INLINE_FUNCTION
+  void clear_predecessor() volatile { m_predecessor = nullptr; }
+
+  template <class SchedulingInfo>
+  KOKKOS_INLINE_FUNCTION
+  SchedulingInfo&
+  scheduling_info_as()
+  {
+    using info_storage_type = SchedulingInfoStorage<RunnableTaskBase, SchedulingInfo>;
+
+    return static_cast<info_storage_type*>(this)->scheduling_info();
+  }
+
+  template <class SchedulingInfo>
+  KOKKOS_INLINE_FUNCTION
+  SchedulingInfo const&
+  scheduling_info_as() const
+  {
+    using info_storage_type = SchedulingInfoStorage<RunnableTaskBase, SchedulingInfo>;
+
+    return static_cast<info_storage_type const*>(this)->scheduling_info();
+  }
+
+
+  KOKKOS_INLINE_FUNCTION
+  task_base_type& get_predecessor() const {
+    KOKKOS_EXPECTS(m_predecessor != nullptr);
+    return *m_predecessor;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void set_predecessor(task_base_type& predecessor)
+  {
+    KOKKOS_EXPECTS(m_predecessor == nullptr);
+    // Increment the reference count so that predecessor doesn't go away
+    // before this task is enqueued.
+    // (should be memory order acquire)
+    predecessor.increment_reference_count();
+    m_predecessor = &predecessor;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void acquire_predecessor_from(runnable_task_type& other)
+  {
+    KOKKOS_EXPECTS(m_predecessor == nullptr || other.m_predecessor == m_predecessor);
+    // since we're transfering, no need to modify the reference count
+    m_predecessor = other.m_predecessor;
+    other.m_predecessor = nullptr;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void acquire_predecessor_from(runnable_task_type& other) volatile
+  {
+    KOKKOS_EXPECTS(m_predecessor == nullptr || other.m_predecessor == m_predecessor);
+    // since we're transfering, no need to modify the reference count
+    m_predecessor = other.m_predecessor;
+    other.m_predecessor = nullptr;
+  }
+
+  template <class TeamMember>
+  KOKKOS_INLINE_FUNCTION
+  void run(TeamMember& member) {
+    (*m_apply)(this, &member);
+  }
+};
+
+//KOKKOS_IMPL_IS_CONCEPT(runnable_task);
+
+//==============================================================================
+
+template <class ResultType, class Base>
+class TaskResultStorage : public Base
+{
+private:
+
+  using base_t = Base;
+
+  alignas(Base) ResultType m_value = ResultType{};
+
+
+public:
+
+  using base_t::base_t;
+
+  KOKKOS_INLINE_FUNCTION
+  ResultType* value_pointer() {
+    // Over-alignment makes this a non-standard-layout class,
+    // so alignas() doesn't work
+    //static_assert(
+    //  offsetof(TaskResultStorage, m_value) == sizeof(Base),
+    //  "TaskResultStorage must be POD for layout purposes"
+    //);
+    return &m_value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  ResultType& value_reference() { return m_value; }
+
+};
+
+
+// TODO @tasking @optimization DSH optimization for empty types (in addition to void)
+template <class Base>
+class TaskResultStorage<void, Base> : public Base
+{
+private:
+
+  using base_t = Base;
+
+public:
+
+  using base_t::base_t;
+
+  KOKKOS_INLINE_FUNCTION
+  void* value_pointer() noexcept { return nullptr; }
+
+  KOKKOS_INLINE_FUNCTION
+  void value_reference() noexcept { }
+
+};
+
+//==============================================================================
+
+template <
+  class TaskQueueTraits,
+  class Scheduler,
+  class ResultType,
+  class FunctorType
+>
+class alignas(16) RunnableTask
+  : // using nesting of base classes to control layout; multiple empty base classes
+    // may not be ABI compatible with CUDA on Windows
+    public TaskResultStorage<
+      ResultType,
+      SchedulingInfoStorage<
+        RunnableTaskBase<TaskQueueTraits>,
+        typename Scheduler::task_queue_type::task_scheduling_info_type
+      >
+    >, // must be first base class
+    public FunctorType
+{
+private:
+  using base_t = TaskResultStorage<
+    ResultType,
+    SchedulingInfoStorage<
+      RunnableTaskBase<TaskQueueTraits>,
+      typename Scheduler::task_queue_type::task_scheduling_info_type
+    >
+  >;
+
+  using runnable_task_base_type = RunnableTaskBase<TaskQueueTraits>;
+  using scheduler_type = Scheduler;
+  using scheduling_info_type =
+      typename scheduler_type::task_scheduling_info_type;
+  using scheduling_info_storage_base = base_t;
+
+  using task_base_type = TaskNode<TaskQueueTraits>;
+  using specialization = TaskQueueSpecialization<scheduler_type>;
+  using member_type = typename specialization::member_type;
+  using result_type = ResultType;
+  using functor_type = FunctorType;
+
+public:
+
+  template <class... Args>
+    // requires std::is_constructible_v<base_t, Args&&...>
+  KOKKOS_INLINE_FUNCTION
+  constexpr explicit
+  RunnableTask(
+    FunctorType&& functor,
+    Args&&... args
+  ) : base_t(
+        std::forward<Args>(args)...
+      ),
+      functor_type(std::move(functor))
+  { }
+
+  KOKKOS_INLINE_FUNCTION
+  ~RunnableTask() = delete;
+
+  KOKKOS_INLINE_FUNCTION
+  void update_scheduling_info(
+    member_type& member
+  ) {
+    // TODO @tasking @generalization DSH call a queue-specific hook here; for now, this info is already updated elsewhere
+    // this->scheduling_info() = member.scheduler().scheduling_info();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void apply_functor(member_type* member, void*)
+  {
+    update_scheduling_info(*member);
+    this->functor_type::operator()(*member);
+  }
+
+  template <typename T>
+  KOKKOS_INLINE_FUNCTION
+  void apply_functor(member_type* member, T* val)
+  {
+    update_scheduling_info(*member);
+    //this->functor_type::operator()(*member, *val);
+    this->functor_type::operator()(*member, *val);
+  }
+
+  KOKKOS_FUNCTION static
+  void destroy( task_base_type * root )
+  {
+    //TaskResult<result_type>::destroy(root);
+  }
+
+  KOKKOS_FUNCTION static
+  void apply(task_base_type* self, void* member_as_void)
+  {
+    using task_type = Impl::RunnableTask<TaskQueueTraits, Scheduler, ResultType, FunctorType>*;
+    auto* const task = static_cast<task_type>(self);
+    auto* const member = reinterpret_cast<member_type*>(member_as_void);
+
+    // Now that we're over-aligning the result storage, this isn't a problem any more
+    //static_assert(std::is_standard_layout<task_type>::value,
+    //  "Tasks must be standard layout"
+    //);
+    //static_assert(std::is_pod<task_type>::value,
+    //  "Tasks must be PODs"
+    //);
+
+    // Task may be serial or team.
+    // If team then must synchronize before querying if respawn was requested.
+    // If team then only one thread calls destructor.
+
+    const bool only_one_thread =
+#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA)
+      0 == threadIdx.x && 0 == threadIdx.y ;
+#else
+      0 == member->team_rank();
+#endif
+
+    // Ensure that the respawn flag is set to zero
+    self->set_respawn_flag(false);
+
+    //task->apply_functor(member, TaskResult<result_type>::ptr(task));
+    task->apply_functor(member, task->value_pointer());
+
+    member->team_barrier();
+
+    if ( only_one_thread && !(task->get_respawn_flag()) ) {
+      // Did not respawn, destroy the functor to free memory.
+      task->functor_type::~functor_type();
+      // Cannot destroy and deallocate the task until its dependences
+      // have been processed.
+    }
+  }
+
+};
+
+} /* namespace Impl */
+
+
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_IMPL_TASKNODE_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskPolicyData.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskPolicyData.hpp
new file mode 100644
index 0000000000..85e665fffc
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskPolicyData.hpp
@@ -0,0 +1,195 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_TASKPOLICYDATA_HPP
+#define KOKKOS_IMPL_TASKPOLICYDATA_HPP
+
+//----------------------------------------------------------------------------
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_TaskScheduler_fwd.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+
+template<int TaskEnum, typename DepFutureType>
+struct TaskPolicyWithPredecessor
+{
+private:
+
+  DepFutureType m_predecessor;
+  Kokkos::TaskPriority m_priority;
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicyWithPredecessor(
+    DepFutureType arg_predecessor,
+    Kokkos::TaskPriority arg_priority
+  ) : m_predecessor(std::move(arg_predecessor)),
+      m_priority(arg_priority)
+  { }
+
+  TaskPolicyWithPredecessor() = delete;
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicyWithPredecessor(TaskPolicyWithPredecessor const&) = default;
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicyWithPredecessor(TaskPolicyWithPredecessor&&) = default;
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicyWithPredecessor& operator=(TaskPolicyWithPredecessor const&) = default;
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicyWithPredecessor& operator=(TaskPolicyWithPredecessor&&) = default;
+  
+  KOKKOS_INLINE_FUNCTION
+  ~TaskPolicyWithPredecessor() = default;
+
+  KOKKOS_INLINE_FUNCTION
+  DepFutureType&& predecessor() && {
+    return std::move(m_predecessor);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  constexpr TaskPriority priority() const { return m_priority; }
+
+  KOKKOS_INLINE_FUNCTION
+  static constexpr int task_type() noexcept { return TaskEnum; }
+
+};
+
+// TODO @tasking @cleanup DSH clean this up. Using nullptr_t here is too clever
+template<int TaskEnum, typename Scheduler, typename PredecessorFuture=std::nullptr_t>
+struct TaskPolicyWithScheduler
+{
+public:
+
+  using predecessor_future_type = PredecessorFuture;
+
+private:
+
+  Scheduler m_scheduler;
+  Kokkos::TaskPriority m_priority;
+  predecessor_future_type m_predecessor;
+
+public:
+
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicyWithScheduler(
+    Scheduler arg_scheduler,
+    Kokkos::TaskPriority arg_priority
+  ) : m_scheduler(std::move(arg_scheduler)),
+      m_priority(arg_priority)
+  { }
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicyWithScheduler(
+    Scheduler arg_scheduler,
+    predecessor_future_type arg_predecessor,
+    Kokkos::TaskPriority arg_priority
+  ) : m_scheduler(std::move(arg_scheduler)),
+      m_priority(arg_priority),
+      m_predecessor(std::move(arg_predecessor))
+  { }
+
+  TaskPolicyWithScheduler() = delete;
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicyWithScheduler(TaskPolicyWithScheduler const&) = default;
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicyWithScheduler(TaskPolicyWithScheduler&&) = default;
+ 
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicyWithScheduler& operator=(TaskPolicyWithScheduler const&) = default;
+  
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicyWithScheduler& operator=(TaskPolicyWithScheduler&&) = default;
+
+  KOKKOS_INLINE_FUNCTION
+  ~TaskPolicyWithScheduler() = default;
+
+  KOKKOS_INLINE_FUNCTION
+  Scheduler& scheduler() & {
+    return m_scheduler;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  constexpr TaskPriority priority() const { return m_priority; }
+
+  KOKKOS_INLINE_FUNCTION
+  predecessor_future_type& predecessor() & {
+    return m_predecessor;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  static constexpr bool has_predecessor() noexcept
+  {
+    return not std::is_same<PredecessorFuture, std::nullptr_t>::value;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  static constexpr int task_type() noexcept { return TaskEnum; }
+
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_IMPL_TASKPOLICYDATA_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp
index eacf0837fa..1adcfe4cc4 100644
--- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp
@@ -49,27 +49,24 @@
 #include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_TASKDAG )
 
+
+#include <Kokkos_TaskScheduler_fwd.hpp>
+#include <Kokkos_Core_fwd.hpp>
+
+#include <Kokkos_MemoryPool.hpp>
+
+#include <impl/Kokkos_TaskBase.hpp>
+#include <impl/Kokkos_TaskResult.hpp>
+
+#include <impl/Kokkos_Memory_Fence.hpp>
+#include <impl/Kokkos_Atomic_Increment.hpp>
+#include <impl/Kokkos_OptionalRef.hpp>
+#include <impl/Kokkos_LIFO.hpp>
+
 #include <string>
 #include <typeinfo>
 #include <stdexcept>
 
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class Space , typename ResultType , class FunctorType >
-class TaskBase ;
-
-template< typename Space >
-class TaskQueue ;
-
-template< typename Space >
-class TaskQueueSpecialization ;
-
-} /* namespace Impl */
-} /* namespace Kokkos */
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -77,240 +74,29 @@ class TaskQueueSpecialization ;
 namespace Kokkos {
 namespace Impl {
 
-/** \brief  Base class for task management, access, and execution.
- *
- *  Inheritance structure to allow static_cast from the task root type
- *  and a task's FunctorType.
- *
- *    // Enable a functor to access the base class
- *    // and provide memory for result value.
- *    TaskBase< Space , ResultType , FunctorType >
- *      : TaskBase< void , void , void >
- *      , FunctorType
- *      { ... };
- *    Followed by memory allocated for result value.
- *
- *
- *  States of a task:
- *
- *    Constructing State, NOT IN a linked list
- *      m_wait == 0
- *      m_next == 0
- *
- *    Scheduling transition : Constructing -> Waiting
- *      before:
- *        m_wait == 0
- *        m_next == this task's initial dependence, 0 if none
- *      after:
- *        m_wait == EndTag
- *        m_next == EndTag
- *
- *    Waiting State, IN a linked list
- *      m_apply != 0
- *      m_queue != 0
- *      m_ref_count > 0
- *      m_wait == head of linked list of tasks waiting on this task
- *      m_next == next of linked list of tasks
- *
- *    transition : Waiting -> Executing
- *      before:
- *        m_next == EndTag
- *      after::
- *        m_next == LockTag
- *
- *    Executing State, NOT IN a linked list
- *      m_apply != 0
- *      m_queue != 0
- *      m_ref_count > 0
- *      m_wait == head of linked list of tasks waiting on this task
- *      m_next == LockTag
- *
- *    Respawn transition : Executing -> Executing-Respawn
- *      before:
- *        m_next == LockTag
- *      after:
- *        m_next == this task's updated dependence, 0 if none
- *
- *    Executing-Respawn State, NOT IN a linked list
- *      m_apply != 0
- *      m_queue != 0
- *      m_ref_count > 0
- *      m_wait == head of linked list of tasks waiting on this task
- *      m_next == this task's updated dependence, 0 if none
- *
- *    transition : Executing -> Complete
- *      before:
- *        m_wait == head of linked list
- *      after:
- *        m_wait == LockTag
- *
- *    Complete State, NOT IN a linked list
- *      m_wait == LockTag: cannot add dependence (<=> complete)
- *      m_next == LockTag: not a member of a wait queue
- *
- */
-template<>
-class TaskBase< void , void , void >
-{
-public:
-
-  enum : int16_t   { TaskTeam = 0 , TaskSingle = 1 , Aggregate = 2 };
-  enum : uintptr_t { LockTag = ~uintptr_t(0) , EndTag = ~uintptr_t(1) };
-
-  template< typename > friend class Kokkos::TaskScheduler ;
-
-  typedef TaskQueue< void > queue_type ;
-
-  typedef void (* function_type) ( TaskBase * , void * );
-
-  // sizeof(TaskBase) == 48
-
-  function_type  m_apply ;       ///< Apply function pointer
-  queue_type   * m_queue ;       ///< Pointer to queue
-  TaskBase     * m_wait ;        ///< Linked list of tasks waiting on this
-  TaskBase     * m_next ;        ///< Waiting linked-list next
-  int32_t        m_ref_count ;   ///< Reference count
-  int32_t        m_alloc_size ;  ///< Allocation size
-  int32_t        m_dep_count ;   ///< Aggregate's number of dependences
-  int16_t        m_task_type ;   ///< Type of task
-  int16_t        m_priority ;    ///< Priority of runnable task
-
-  TaskBase( TaskBase && ) = delete ;
-  TaskBase( const TaskBase & ) = delete ;
-  TaskBase & operator = ( TaskBase && ) = delete ;
-  TaskBase & operator = ( const TaskBase & ) = delete ;
-
-#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND
-  KOKKOS_INLINE_FUNCTION ~TaskBase() {};
-#else
-  KOKKOS_INLINE_FUNCTION ~TaskBase() = default;
-#endif
-
-  KOKKOS_INLINE_FUNCTION constexpr
-  TaskBase()
-    : m_apply(      0 )
-    , m_queue(      0 )
-    , m_wait(       0 )
-    , m_next(       0 )
-    , m_ref_count(  0 )
-    , m_alloc_size( 0 )
-    , m_dep_count(  0 )
-    , m_task_type(  0 )
-    , m_priority(   0 )
-    {}
-
-  //----------------------------------------
-
-  KOKKOS_INLINE_FUNCTION
-  TaskBase * volatile * aggregate_dependences() volatile
-    { return reinterpret_cast<TaskBase*volatile*>( this + 1 ); }
-
-  KOKKOS_INLINE_FUNCTION
-  bool requested_respawn()
-    {
-      // This should only be called when a task has finished executing and is
-      // in the transition to either the complete or executing-respawn state.
-      TaskBase * const lock = reinterpret_cast< TaskBase * >( LockTag );
-      return lock != m_next;
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  void add_dependence( TaskBase* dep )
-    {
-      // Precondition: lock == m_next
-
-      TaskBase * const lock = (TaskBase *) LockTag ;
-
-      // Assign dependence to m_next.  It will be processed in the subsequent
-      // call to schedule.  Error if the dependence is reset.
-      if ( lock != Kokkos::atomic_exchange( & m_next, dep ) ) {
-        Kokkos::abort("TaskScheduler ERROR: resetting task dependence");
-      }
-
-      if ( 0 != dep ) {
-        // The future may be destroyed upon returning from this call
-        // so increment reference count to track this assignment.
-        Kokkos::atomic_increment( &(dep->m_ref_count) );
-      }
-    }
-
-  //----------------------------------------
-
-  KOKKOS_INLINE_FUNCTION
-  int32_t reference_count() const
-    { return *((int32_t volatile *)( & m_ref_count )); }
-
-};
-
-static_assert( sizeof(TaskBase<void,void,void>) == 48
-             , "Verifying expected sizeof(TaskBase<void,void,void>)" );
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-template< typename ResultType >
-struct TaskResult {
-
-  enum : int32_t { size = sizeof(ResultType) };
-
-  using reference_type = ResultType & ;
-
-  KOKKOS_INLINE_FUNCTION static
-  ResultType * ptr( TaskBase<void,void,void> * task )
-    {
-      return reinterpret_cast< ResultType * >
-        ( reinterpret_cast< char * >(task) + task->m_alloc_size - sizeof(ResultType) );
-    }
-
-  KOKKOS_INLINE_FUNCTION static
-  reference_type get( TaskBase<void,void,void> * task )
-    { return *ptr( task ); }
-};
-
-template<>
-struct TaskResult< void > {
-
-  enum : int32_t { size = 0 };
-
-  using reference_type = void ;
-
-  KOKKOS_INLINE_FUNCTION static
-  void * ptr( TaskBase<void,void,void> * ) { return (void*) 0 ; }
-
-  KOKKOS_INLINE_FUNCTION static
-  reference_type get( TaskBase<void,void,void> * ) {}
-};
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template<>
-class TaskQueue< void > {};
 
 /** \brief  Manage task allocation, deallocation, and scheduling.
  *
  *  Task execution is deferred to the TaskQueueSpecialization.
  *  All other aspects of task management have shared implementation.
  */
-template< typename ExecSpace >
-class TaskQueue : public TaskQueue<void> {
-private:
+template< typename ExecSpace, typename MemorySpace >
+class TaskQueue : public TaskQueueBase {
+protected:
 
-  friend class TaskQueueSpecialization< ExecSpace > ;
-  friend class Kokkos::TaskScheduler< ExecSpace > ;
+  template <class>
+  friend struct TaskQueueSpecialization;
+  template <class, class>
+  friend class TaskQueueSpecializationConstrained;
+  template <class, class>
+  friend class Kokkos::BasicTaskScheduler;
 
-  using execution_space = ExecSpace ;
-  using specialization  = TaskQueueSpecialization< execution_space > ;
-  using memory_space    = typename specialization::memory_space ;
-  using device_type     = Kokkos::Device< execution_space , memory_space > ;
-  using memory_pool     = Kokkos::MemoryPool< device_type > ;
-  using task_root_type  = Kokkos::Impl::TaskBase<void,void,void> ;
+  using execution_space = ExecSpace;
+  using memory_space = MemorySpace;
+  using device_type = Kokkos::Device< execution_space , memory_space > ;
+  using memory_pool = Kokkos::MemoryPool< device_type > ;
+  using task_root_type = Kokkos::Impl::TaskBase;
+  using team_queue_type = TaskQueue;
 
   struct Destroy {
     TaskQueue * m_queue ;
@@ -325,8 +111,8 @@ private:
 
   memory_pool               m_memory ;
   task_root_type * volatile m_ready[ NumQueue ][ 2 ];
-  long                      m_accum_alloc ; // Accumulated number of allocations
-  int                       m_count_alloc ; // Current number of allocations
+  //long                      m_accum_alloc ; // Accumulated number of allocations
+  int                       m_count_alloc = 0 ; // Current number of allocations
   int                       m_max_alloc ;   // Maximum number of allocations
   int                       m_ready_count ; // Number of ready or executing
 
@@ -347,8 +133,8 @@ private:
   //     task->m_next is the dependence or zero
   //   Postcondition:
   //     task->m_next is linked list membership
-  KOKKOS_FUNCTION void schedule_runnable(  task_root_type * const );
-  KOKKOS_FUNCTION void schedule_aggregate( task_root_type * const );
+  KOKKOS_FUNCTION void schedule_runnable(task_root_type*);
+  KOKKOS_FUNCTION void schedule_aggregate(task_root_type*);
 
   // Reschedule a task
   //   Precondition:
@@ -381,23 +167,29 @@ private:
   KOKKOS_FUNCTION static
   void decrement( task_root_type * task );
 
+
 public:
 
-  // If and only if the execution space is a single thread
-  // then execute ready tasks.
   KOKKOS_INLINE_FUNCTION
-  void iff_single_thread_recursive_execute()
-    {
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-      specialization::iff_single_thread_recursive_execute( this );
-#endif
-    }
+  int allocation_count() const noexcept { return m_count_alloc; }
 
-  void execute() { specialization::execute( this ); }
+
+  KOKKOS_INLINE_FUNCTION
+  void initialize_team_queues(int pool_size) const noexcept { }
+
+  KOKKOS_INLINE_FUNCTION
+  task_root_type* attempt_to_steal_task() const noexcept { return nullptr; }
+
+  KOKKOS_INLINE_FUNCTION
+  team_queue_type& get_team_queue(int team_rank) { return *this; }
+
+  //void execute() { specialization::execute( this ); }
 
   template< typename FunctorType >
   void proc_set_apply( typename task_root_type::function_type * ptr )
     {
+      using specialization =
+        TaskQueueSpecialization<BasicTaskScheduler<ExecSpace, TaskQueue>>;
       specialization::template proc_set_apply< FunctorType >( ptr );
     }
 
@@ -451,9 +243,7 @@ public:
     {
       using value_type = typename FunctorType::value_type ;
 
-      using task_type = Impl::TaskBase< execution_space
-                                      , value_type
-                                      , FunctorType > ;
+      using task_type = Impl::Task<execution_space, value_type, FunctorType> ;
 
       enum : size_t { align = ( 1 << 4 ) , align_mask = align - 1 };
       enum : size_t { task_size   = sizeof(task_type) };
@@ -480,86 +270,6 @@ public:
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
-namespace Kokkos {
-namespace Impl {
-
-template< class ExecSpace , typename ResultType , class FunctorType >
-class TaskBase
-  : public TaskBase< void , void , void >
-  , public FunctorType
-{
-private:
-
-  TaskBase() = delete ;
-  TaskBase( TaskBase && ) = delete ;
-  TaskBase( const TaskBase & ) = delete ;
-  TaskBase & operator = ( TaskBase && ) = delete ;
-  TaskBase & operator = ( const TaskBase & ) = delete ;
-
-public:
-
-  using root_type       = TaskBase< void , void , void > ;
-  using functor_type    = FunctorType ;
-  using result_type     = ResultType ;
-
-  using specialization  = TaskQueueSpecialization< ExecSpace > ;
-  using member_type     = typename specialization::member_type ;
-
-  KOKKOS_INLINE_FUNCTION
-  void apply_functor( member_type * const member , void * )
-    { functor_type::operator()( *member ); }
-
-  template< typename T >
-  KOKKOS_INLINE_FUNCTION
-  void apply_functor( member_type * const member
-                    , T           * const result )
-    { functor_type::operator()( *member , *result ); }
-
-  KOKKOS_FUNCTION static
-  void apply( root_type * root , void * exec )
-    {
-      TaskBase    * const task   = static_cast< TaskBase * >( root );
-      member_type * const member = reinterpret_cast< member_type * >( exec );
-      result_type * const result = TaskResult< result_type >::ptr( task );
-
-      // Task may be serial or team.
-      // If team then must synchronize before querying if respawn was requested.
-      // If team then only one thread calls destructor.
-
-      const bool only_one_thread =
-#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA)
-        0 == threadIdx.x && 0 == threadIdx.y ;
-#else
-        0 == member->team_rank();
-#endif
-
-      task->apply_functor( member , result );
-
-      member->team_barrier();
-
-      if ( only_one_thread && !(task->requested_respawn()) ) {
-        // Did not respawn, destroy the functor to free memory.
-        static_cast<functor_type*>(task)->~functor_type();
-        // Cannot destroy and deallocate the task until its dependences
-        // have been processed.
-      }
-    }
-
-  // Constructor for runnable task
-  KOKKOS_INLINE_FUNCTION constexpr
-  TaskBase( FunctorType && arg_functor )
-    : root_type() , functor_type( arg_functor ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  ~TaskBase() {}
-};
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
 #endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
 #endif /* #ifndef KOKKOS_IMPL_TASKQUEUE_HPP */
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueueCommon.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueueCommon.hpp
new file mode 100644
index 0000000000..b0685506d4
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueueCommon.hpp
@@ -0,0 +1,569 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_TASKQUEUECOMMON_HPP
+#define KOKKOS_IMPL_TASKQUEUECOMMON_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+
+#include <Kokkos_TaskScheduler_fwd.hpp>
+#include <Kokkos_Core_fwd.hpp>
+
+#include <Kokkos_MemoryPool.hpp>
+
+#include <impl/Kokkos_TaskNode.hpp>
+#include <impl/Kokkos_TaskResult.hpp>
+
+#include <impl/Kokkos_TaskQueueMemoryManager.hpp>
+#include <impl/Kokkos_Memory_Fence.hpp>
+#include <impl/Kokkos_Atomic_Increment.hpp>
+#include <impl/Kokkos_OptionalRef.hpp>
+#include <impl/Kokkos_LIFO.hpp>
+
+#include <string>
+#include <typeinfo>
+#include <stdexcept>
+
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+/// @brief CRTP Base class implementing the ready count parts common to most task queues
+template <class Derived>
+class TaskQueueCommonMixin
+{
+private:
+
+  int32_t m_ready_count = 0;
+
+  // CRTP boilerplate
+  KOKKOS_INLINE_FUNCTION
+  Derived& _self() { return *static_cast<Derived*>(this); }
+
+public:
+
+  //----------------------------------------------------------------------------
+  // <editor-fold desc="Constructors, destructor, and assignment"> {{{2
+
+  TaskQueueCommonMixin()
+    : m_ready_count(0)
+  {
+    // TODO @tasking @memory_order DSH figure out if I need this store to be atomic
+  }
+
+  ~TaskQueueCommonMixin() {
+    KOKKOS_EXPECTS((Kokkos::memory_fence(), m_ready_count < 1));
+    KOKKOS_EXPECTS(m_ready_count == 0);
+  }
+
+  // </editor-fold> end Constructors, destructor, and assignment }}}2
+  //----------------------------------------------------------------------------
+
+
+  //----------------------------------------------------------------------------
+  // <editor-fold desc="Task and queue completion"> {{{2
+
+private:
+
+  // This would be more readable with a lambda, but that comes with
+  // all the baggage associated with a lambda (compilation times, bugs with
+  // nvcc, etc.), so we'll use a simple little helper functor here.
+  template <class TaskQueueTraits, class TeamSchedulerInfo>
+  struct _schedule_waiting_tasks_operation {
+    TaskNode<TaskQueueTraits> const& m_predecessor;
+    Derived& m_queue;
+    TeamSchedulerInfo const& m_info;
+    KOKKOS_INLINE_FUNCTION
+    void operator()(TaskNode<TaskQueueTraits>&& task) const noexcept
+      // requires Same<TaskType, Derived::task_base_type>
+    {
+      using task_scheduling_info_type = typename Derived::task_scheduling_info_type;
+      if(task.is_runnable()) // KOKKOS_LIKELY
+      {
+        // TODO @tasking @optimiazation DSH check this outside of the loop ?
+        if(m_predecessor.is_runnable()) {
+          m_queue.update_scheduling_info_from_completed_predecessor(
+            /* ready_task = */ task.as_runnable_task(),
+            /* predecessor = */ m_predecessor.as_runnable_task()
+          );
+        }
+        else {
+          KOKKOS_ASSERT(m_predecessor.is_aggregate());
+          m_queue.update_scheduling_info_from_completed_predecessor(
+            /* ready_task = */ task.as_runnable_task(),
+            /* predecessor = */ m_predecessor.template as_aggregate<task_scheduling_info_type>()
+          );
+        }
+        m_queue.schedule_runnable(
+          std::move(task).as_runnable_task(),
+          m_info
+        );
+      }
+      else {
+        // The scheduling info update happens inside of schedule_aggregate
+        m_queue.schedule_aggregate(
+          std::move(task).template as_aggregate<task_scheduling_info_type>(),
+          m_info
+        );
+      }
+    }
+  };
+
+protected:
+
+  template <class TaskQueueTraits, class TeamSchedulerInfo>
+  KOKKOS_FUNCTION
+  void _complete_finished_task(
+    TaskNode<TaskQueueTraits>&& task,
+    TeamSchedulerInfo const& info
+  ) {
+    task.consume_wait_queue(
+      _schedule_waiting_tasks_operation<TaskQueueTraits, TeamSchedulerInfo>{
+        task,
+        _self(),
+        info
+      }
+    );
+    bool should_delete = task.decrement_and_check_reference_count();
+    if(should_delete) {
+      _self().deallocate(std::move(task));
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void _increment_ready_count() {
+    // TODO @tasking @memory_order DSH memory order
+    Kokkos::atomic_increment(&this->m_ready_count);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void _decrement_ready_count() {
+    // TODO @tasking @memory_order DSH memory order
+    Kokkos::atomic_decrement(&this->m_ready_count);
+    Kokkos::memory_fence();
+  }
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  bool is_done() const noexcept {
+    // TODO @tasking @memory_order DSH Memory order, instead of volatile
+    return (*(volatile int*)(&m_ready_count)) == 0;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int32_t ready_count() const noexcept {
+    // TODO @tasking @memory_order DSH Memory order, instead of volatile
+    return (*(volatile int*)(&m_ready_count));
+  }
+
+  template <class TaskQueueTraits, class TeamSchedulerInfo>
+  KOKKOS_FUNCTION
+  void
+  complete(
+    RunnableTaskBase<TaskQueueTraits>&& task,
+    TeamSchedulerInfo const& info
+  )
+  {
+    if(task.get_respawn_flag()) {
+      _self().schedule_runnable(std::move(task), info);
+    }
+    else {
+      _complete_finished_task(std::move(task), info);
+    }
+    // A runnable task was popped from a ready queue finished executing.
+    // If respawned into a ready queue then the ready count was incremented
+    // so decrement whether respawned or not.  If finished, all of the
+    // tasks waiting on this have been enqueued (either in the ready queue
+    // or the next waiting queue, in the case of an aggregate), and the
+    // ready count has been incremented for each of those, preventing
+    // quiescence.  Thus, it's safe to decrement the ready count here.
+    // TODO @tasking @memory_order DSH memory order? (probably release)
+    _decrement_ready_count();
+  }
+
+  template <class TaskQueueTraits, class SchedulingInfo, class TeamSchedulerInfo>
+  KOKKOS_FUNCTION
+  void
+  complete(
+    AggregateTask<TaskQueueTraits, SchedulingInfo>&& task,
+    TeamSchedulerInfo const& info
+  ) {
+    // TODO @tasking DSH old code has a ifndef __HCC_ACCELERATOR__ here; figure out why
+    _complete_finished_task(std::move(task), info);
+  }
+
+  // </editor-fold> end Task and queue completion }}}2
+  //----------------------------------------------------------------------------
+
+
+  //----------------------------------------------------------------------------
+  // <editor-fold desc="Scheduling"> {{{2
+
+public:
+
+  // This isn't actually generic; the template parameters are just to keep
+  // Derived from having to be complete
+  template <class TaskQueueTraits, class ReadyQueueType, class TeamSchedulerInfo>
+  KOKKOS_INLINE_FUNCTION
+  void
+  schedule_runnable_to_queue(
+    RunnableTaskBase<TaskQueueTraits>&& task,
+    ReadyQueueType& ready_queue,
+    TeamSchedulerInfo const& info
+  )
+  {
+    bool task_is_ready = true;
+    bool scheduling_info_updated = false;
+
+    // do this before enqueueing and potentially losing exclusive access to task
+    bool task_is_respawning = task.get_respawn_flag();
+
+    // clear the respawn flag, since we're handling the respawn (if any) here.
+    // We must make sure this is written through the cache, since the next
+    // thread to access it might be a Cuda thread from a different thread block.
+    ((RunnableTaskBase<TaskQueueTraits> volatile&)task).set_respawn_flag(false);
+
+    if(task.has_predecessor()) {
+      // save the predecessor into a local variable, then clear it from the
+      // task before adding it to the wait queue of the predecessor
+      // (We have exclusive access to the task's predecessor, so we don't need
+      // to do this atomically)
+      // TODO @tasking @internal_documentation DSH document that we expect exclusive access to `task` in this function
+      auto& predecessor = task.get_predecessor();
+      // This needs a load/store fence here, technically
+      // making this a release store would also do this
+      ((RunnableTaskBase<TaskQueueTraits> volatile&)task).clear_predecessor();
+
+      // TODO @tasking @memory_order DSH remove this fence in favor of memory orders
+      Kokkos::memory_fence(); // for now
+
+      // Try to add the task to the predecessor's waiting queue.  If it fails,
+      // the predecessor is already done
+      bool predecessor_not_ready = predecessor.try_add_waiting(task);
+
+      // NOTE: if the predecessor was not ready and the task was enqueued,
+      // we've lost exclusive access and should nt touch task again
+
+      // If the predecessor is not done, then task is not ready
+      task_is_ready = not predecessor_not_ready;
+
+      if(task_is_ready and predecessor.is_runnable()) {
+        // this is our last chance to update the scheduling info before
+        // predecessor is potentially deleted
+        _self().update_scheduling_info_from_completed_predecessor(
+          /* ready_task = */ task,
+          /* predecessor = */ predecessor.as_runnable_task()
+        );
+        scheduling_info_updated = true;
+      }
+
+      if(task_is_respawning) {
+        // Reference count for predecessor was incremented when
+        // respawn called set_dependency()
+        // so that if predecessor completed prior to the
+        // above try_add_waiting(), predecessor would not be destroyed.
+        // predecessor reference count can now be decremented,
+        // which may deallocate it.
+        bool should_delete = predecessor.decrement_and_check_reference_count();
+        if(should_delete) {
+          // TODO @tasking @cleanup DSH better encapsulation of this!
+          _self().deallocate(std::move(predecessor));
+        }
+      }
+      // Note! predecessor may be destroyed at this point, so don't add anything
+      // here
+    }
+
+    if(scheduling_info_updated) {
+      // We need to go back to the queue itself and see if it wants to schedule
+      // somewhere else
+      _self().schedule_runnable(std::move(task), info);
+    }
+    // Put it in the appropriate ready queue if it's ready
+    else if(task_is_ready) {
+      // Increment the ready count
+      _self()._increment_ready_count();
+      // and enqueue the task
+      // (can't move because the task isn't expired unless the push succeeds
+      bool push_success = ready_queue.push(task);
+      if(not push_success) {
+        _self().handle_failed_ready_queue_insertion(
+          std::move(task), ready_queue, info
+        );
+      }
+    }
+
+    // Task may be enqueued and may be run at any point; don't touch it (hence
+    // the use of move semantics)
+  }
+
+  template <class TaskQueueTraits, class ReadyQueueType, class TeamSchedulerInfo>
+  KOKKOS_INLINE_FUNCTION
+  void
+  handle_failed_ready_queue_insertion(
+    RunnableTaskBase<TaskQueueTraits>&& task,
+    ReadyQueueType& ready_queue,
+    TeamSchedulerInfo const& info
+  ) {
+    Kokkos::abort("Unhandled failure of ready task queue insertion!\n");
+  }
+
+  // This isn't actually generic; the template parameters are just to keep
+  // Derived from having to be complete
+  template <class TaskQueueTraits, class SchedulingInfo, class TeamSchedulerInfo>
+  KOKKOS_FUNCTION
+  void
+  schedule_aggregate(
+    AggregateTask<TaskQueueTraits, SchedulingInfo>&& aggregate,
+    TeamSchedulerInfo const& info
+  )
+  {
+    // Because the aggregate is being scheduled, should not be in any queue
+    KOKKOS_EXPECTS(not aggregate.is_enqueued());
+
+    using task_scheduling_info_type = typename Derived::task_scheduling_info_type;
+    using team_scheduler_info_type = typename Derived::team_scheduler_info_type;
+    static_assert(
+      std::is_same<TeamSchedulerInfo, team_scheduler_info_type>::value,
+      "SchedulingInfo type mismatch!"
+    );
+
+    bool incomplete_dependence_found = false;
+
+    for(auto*& predecessor_ptr_ref : aggregate) {
+
+      // if a previous scheduling operation hasn't already set the predecessor
+      // to nullptr, try to enqueue the aggregate into the predecessorendence's waiting
+      // queue
+      if(predecessor_ptr_ref != nullptr) {
+
+        // Swap the pointer onto the stack and set the one in the aggregate VLA
+        // to nullptr before we try to add it to the waiting queue so that some
+        // other thread doesn't also get to here and find the pointer to be
+        // not null (since as soon as we try and schedule the aggregate, we
+        // potentially lose exclusive access to it if that enqueueing operation
+        // succeeds.  The swap doesn't need to happen atomically since we have
+        // exclusive access to aggregate until an insertion succeeds
+        auto* predecessor_ptr = std::move(predecessor_ptr_ref);
+
+        // TODO @tasking @memory_order DSH I think this needs to be a store release so that it doesn't get reordered after the queue insertion
+        predecessor_ptr_ref = nullptr;
+
+        // TODO @tasking @memory_order DSH remove this fence in favor of memory orders
+        Kokkos::memory_fence();
+
+        // If adding the aggregate to the waiting queue succeeds, the predecessor is not
+        // complete
+        bool pred_not_ready = predecessor_ptr->try_add_waiting(aggregate);
+
+        // NOTE! At this point it is unsafe to access aggregate (unless the
+        // enqueueing failed, so we can't use move semantics to expire it)
+
+        // we found an incomplete dependence, so we can't make task's successors
+        // ready yet
+        incomplete_dependence_found = pred_not_ready;
+
+        if(not pred_not_ready) {
+          // A predecessor was done, and we didn't enqueue the aggregate
+          // Update the aggregate's scheduling info (we still have exclusive
+          // access to it here)
+          if(predecessor_ptr->is_runnable()) {
+            _self().update_scheduling_info_from_completed_predecessor(
+              aggregate, predecessor_ptr->as_runnable_task()
+            );
+          }
+          else {
+            KOKKOS_ASSERT(predecessor_ptr->is_aggregate());
+            _self().update_scheduling_info_from_completed_predecessor(
+              aggregate, (*predecessor_ptr).template as_aggregate<task_scheduling_info_type>()
+            );
+          }
+        }
+
+        // the reference count for the predecessor was incremented when we put
+        // it into the predecessor list, so decrement it here
+        bool should_delete = predecessor_ptr->decrement_and_check_reference_count();
+        if(should_delete) {
+          // TODO @tasking @cleanup DSH better encapsulation of this!
+          _self().deallocate(std::move(*predecessor_ptr));
+        }
+
+        // Stop the loop if we found an incomplete dependence
+        if(incomplete_dependence_found) break;
+      }
+    }
+
+    // NOTE: it's not safe to access aggregate any more if an incomplete dependence
+    // was found, because some other thread could have already popped it off
+    // of another waiting queue
+
+    if(not incomplete_dependence_found) {
+      // all of the predecessors were completed, so we can complete `task`
+      _self().complete(std::move(aggregate), info);
+    }
+    // Note!! task may have been deleted at this point, so don't add anything here!
+  }
+
+  // Provide a sensible default that can be overridden
+  template <class TaskQueueTraits>
+  KOKKOS_INLINE_FUNCTION
+  void update_scheduling_info_from_completed_predecessor(
+    RunnableTaskBase<TaskQueueTraits>& ready_task,
+    RunnableTaskBase<TaskQueueTraits> const& predecessor
+  ) const
+  {
+    // by default, tell a ready task to use the scheduling info of its most
+    // recent predecessor
+    using task_scheduling_info_type = typename Derived::task_scheduling_info_type;
+    ready_task.template scheduling_info_as<task_scheduling_info_type>() =
+      predecessor.template scheduling_info_as<task_scheduling_info_type>();
+  }
+
+  // Provide a sensible default that can be overridden
+  template <class SchedulingInfo, class TaskQueueTraits>
+  KOKKOS_INLINE_FUNCTION
+  void update_scheduling_info_from_completed_predecessor(
+    AggregateTask<TaskQueueTraits, SchedulingInfo>& aggregate,
+    RunnableTaskBase<TaskQueueTraits> const& predecessor
+  ) const
+  {
+    // by default, tell a ready task to use the scheduling info of its most
+    // recent predecessor
+    using task_scheduling_info_type = typename Derived::task_scheduling_info_type;
+    aggregate.scheduling_info() =
+      predecessor.template scheduling_info_as<task_scheduling_info_type>();
+  }
+
+  // Provide a sensible default that can be overridden
+  template <class SchedulingInfo, class TaskQueueTraits>
+  KOKKOS_INLINE_FUNCTION
+  void update_scheduling_info_from_completed_predecessor(
+    AggregateTask<TaskQueueTraits, SchedulingInfo>& aggregate,
+    AggregateTask<TaskQueueTraits, SchedulingInfo> const& predecessor
+  ) const
+  {
+    // by default, tell a ready task to use the scheduling info of its most
+    // recent predecessor
+    aggregate.scheduling_info() = predecessor.scheduling_info();
+  }
+
+  // Provide a sensible default that can be overridden
+  template <class SchedulingInfo, class TaskQueueTraits>
+  KOKKOS_INLINE_FUNCTION
+  void update_scheduling_info_from_completed_predecessor(
+    RunnableTaskBase<TaskQueueTraits>& ready_task,
+    AggregateTask<TaskQueueTraits, SchedulingInfo> const& predecessor
+  ) const
+  {
+    // by default, tell a ready task to use the scheduling info of its most
+    // recent predecessor
+    using task_scheduling_info_type = typename Derived::task_scheduling_info_type;
+    ready_task.template scheduling_info_as<task_scheduling_info_type>() =
+      predecessor.scheduling_info();
+  }
+
+  template <class TaskQueueTraits>
+  KOKKOS_INLINE_FUNCTION
+  void initialize_scheduling_info_from_predecessor(
+    TaskNode<TaskQueueTraits>& task,
+    TaskNode<TaskQueueTraits>& predecessor
+  ) const
+  {
+    /* do nothing by default */
+  }
+
+  template <class TeamSchedulerInfo, class TaskQueueTraits>
+  KOKKOS_INLINE_FUNCTION
+  void initialize_scheduling_info_from_team_scheduler_info(
+    TaskNode<TaskQueueTraits>& task,
+    TeamSchedulerInfo const& info
+  ) const
+  {
+    /* do nothing by default */
+  }
+
+  template <
+    class ExecutionSpace,
+    class MemorySpace,
+    class MemoryPool
+  >
+  static /* KOKKOS_CONSTEXPR_14 */ size_t
+  task_queue_allocation_size(
+    ExecutionSpace const&,
+    MemorySpace const&,
+    MemoryPool const&
+  )
+    // requires Same<ExecutionSpace, typename Derived::execution_space>
+    //            && Same<MemorySpace, typename Derived::memory_space>
+    //            && Same<MemoryPool, typename Derived::memory_pool>
+  {
+    static_assert(
+      std::is_same<ExecutionSpace, typename Derived::execution_space>::value
+        && std::is_same<MemorySpace, typename Derived::memory_space>::value
+        && std::is_same<MemoryPool, typename Derived::memory_pool>::value,
+      "Type mismatch in task_queue_allocation_size customization point"
+    );
+
+    return sizeof(Derived);
+  }
+
+  // </editor-fold> end Scheduling }}}2
+  //----------------------------------------------------------------------------
+
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_IMPL_TASKQUEUECOMMON_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueueMemoryManager.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMemoryManager.hpp
new file mode 100644
index 0000000000..c3ed1d6c71
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMemoryManager.hpp
@@ -0,0 +1,251 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_TASKQUEUEMEMORYMANAGER_HPP
+#define KOKKOS_IMPL_TASKQUEUEMEMORYMANAGER_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+
+#include <Kokkos_TaskScheduler_fwd.hpp>
+#include <Kokkos_Core_fwd.hpp>
+
+#include <Kokkos_MemoryPool.hpp>
+
+#include <impl/Kokkos_TaskBase.hpp>
+#include <impl/Kokkos_TaskResult.hpp>
+
+#include <impl/Kokkos_Memory_Fence.hpp>
+#include <impl/Kokkos_Atomic_Increment.hpp>
+#include <impl/Kokkos_OptionalRef.hpp>
+#include <impl/Kokkos_LIFO.hpp>
+
+#include <string>
+#include <typeinfo>
+#include <stdexcept>
+
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template <
+  class ExecSpace,
+  class MemorySpace,
+  class MemoryPool = Kokkos::MemoryPool<Kokkos::Device<ExecSpace, MemorySpace>>
+>
+class TaskQueueMemoryManager
+  : public TaskQueueBase
+{
+public:
+
+  using execution_space = ExecSpace;
+  using memory_space = MemorySpace;
+  using device_type = Kokkos::Device<execution_space, memory_space>;
+  using memory_pool = MemoryPool;
+  using allocation_size_type = size_t;
+
+private:
+
+  memory_pool m_pool;
+  // TODO @tasking @generalization DSH re-enable this with a flag in the type
+  //long m_accum_alloc = 0;
+  int m_count_alloc = 0;
+  int m_max_alloc = 0;
+
+  struct _allocation_result {
+    bool success;
+    void* pointer;
+  };
+
+  KOKKOS_INLINE_FUNCTION
+  _allocation_result
+  _do_pool_allocate(allocation_size_type requested_size) {
+    // KOKKOS_EXPECTS(requested_size >= 0); generates a warning when allocation_size_type is unsigned
+    if(requested_size == 0 ) {
+      return { true, nullptr };
+    }
+    else {
+      void* data = m_pool.allocate(static_cast<size_t>(requested_size));
+
+      //Kokkos::atomic_increment(&m_accum_alloc); // memory_order_relaxed
+      Kokkos::atomic_increment(&m_count_alloc); // memory_order_relaxed
+      // TODO @tasking @minor DSH make this thread safe? (otherwise, it's just an approximation, which is probably fine...)
+      if(m_max_alloc < m_count_alloc) m_max_alloc = m_count_alloc;
+
+      return { data != nullptr, data };
+    }
+  }
+
+  template <class T, class... Args>
+  KOKKOS_INLINE_FUNCTION
+  T*
+  _do_contruct(void* allocated, allocation_size_type allocated_size, Args&&... args) {
+
+    static_assert(
+      std::is_base_of<PoolAllocatedObjectBase<int32_t>, T>::value,
+      "TaskQueueMemoryManager can only allocate objects with PoolAllocatedObjectBase base class"
+    );
+
+    // TODO @tasking DSH figure out why this isn't working
+    //static_assert(
+    //  std::is_constructible<T, Args..., int32_t>::value,
+    //  "TaskQueueMemoryManager can't construct object of the requested type from the "
+    //  " allocation size and the given arguments"
+    //);
+
+
+    auto rv = new (allocated) T(
+      std::forward<Args>(args)...,
+      allocated_size
+    );
+
+    // It feels like there should be a way to check this at compile-time
+    KOKKOS_ASSERT(
+      (intptr_t)(rv) == (intptr_t)(static_cast<PoolAllocatedObjectBase<int32_t>*>(rv))
+        && "PoolAllocatedObjectBase must be the first base class of the allocated type"
+    );
+
+    return rv;
+
+  }
+
+
+public:
+
+  explicit
+  TaskQueueMemoryManager(memory_pool const& pool)
+    : m_pool(pool)
+  { }
+
+
+  template <class T, class... Args>
+  KOKKOS_FUNCTION
+  T*
+  allocate_and_construct(Args&&... args)
+    // requires
+    //   std::is_base_of_v<PoolAllocatedObjectBase<typename memory_pool::size_type>, T>
+    //     && std::is_constructible_v<T, Args&&..., allocation_size_type>
+  {
+    constexpr auto allocation_size = sizeof(T);
+
+
+    auto result = _do_pool_allocate(allocation_size);
+
+    KOKKOS_ASSERT(result.success && "Memory allocation failure");
+
+    auto rv = _do_contruct<T>(result.pointer, allocation_size, std::forward<Args>(args)...);
+
+    KOKKOS_ENSURES(intptr_t(rv) % alignof(T) == 0 && "alignment not preserved!");
+
+    return rv;
+  }
+
+  template <class T, class VLAValueType, class... Args>
+  KOKKOS_INLINE_FUNCTION
+  T*
+  allocate_and_construct_with_vla_emulation(
+    allocation_size_type n_vla_entries,
+    Args&&... args
+  )
+    // requires
+    //   std::is_base_of_v<PoolAllocatedObjectBase<typename memory_pool::size_type>, T>
+    //     && std::is_base_of<ObjectWithVLAEmulation<T, VLAValueType>, T>::value
+    //     && std::is_constructible_v<T, allocation_size_type, Args&&...>
+  {
+
+
+    static_assert(
+      std::is_base_of<ObjectWithVLAEmulation<T, VLAValueType>, T>::value,
+      "Can't append emulated variable length array of type with greater alignment than"
+      "  the type to which the VLA is being appended"
+    );
+
+    using vla_emulation_base = ObjectWithVLAEmulation<T, VLAValueType>;
+
+    auto const allocation_size = vla_emulation_base::required_allocation_size(n_vla_entries);
+    auto result = _do_pool_allocate(allocation_size);
+
+    KOKKOS_ASSERT(result.success && "Memory allocation failure");
+
+    auto rv = _do_contruct<T>(result.pointer, allocation_size, std::forward<Args>(args)...);
+
+    KOKKOS_ENSURES(intptr_t(rv) % alignof(T) == 0);
+
+    return rv;
+  }
+
+  template <class CountType>
+  KOKKOS_INLINE_FUNCTION
+  void deallocate(PoolAllocatedObjectBase<CountType>&& obj)
+  {
+    m_pool.deallocate((void*)&obj, 1);
+    Kokkos::atomic_decrement(&m_count_alloc); // memory_order_relaxed
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  memory_pool& get_memory_pool() { return m_pool; }
+  KOKKOS_INLINE_FUNCTION
+  memory_pool const& get_memory_pool() const { return m_pool; }
+
+  KOKKOS_INLINE_FUNCTION
+  int allocation_count() const noexcept { return m_count_alloc; }
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+////////////////////////////////////////////////////////////////////////////////
+// END OLD CODE
+////////////////////////////////////////////////////////////////////////////////
+
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_IMPL_TASKQUEUEMEMORYMANAGER_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple.hpp
new file mode 100644
index 0000000000..17c357ff31
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple.hpp
@@ -0,0 +1,286 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#ifndef KOKKOS_IMPL_TASKQUEUEMULTIPLE_HPP
+#define KOKKOS_IMPL_TASKQUEUEMULTIPLE_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+
+#include <Kokkos_TaskScheduler_fwd.hpp>
+#include <Kokkos_Core_fwd.hpp>
+
+#include <Kokkos_MemoryPool.hpp>
+
+#include <impl/Kokkos_TaskBase.hpp>
+#include <impl/Kokkos_TaskResult.hpp>
+#include <impl/Kokkos_TaskQueue.hpp>
+
+#include <impl/Kokkos_Memory_Fence.hpp>
+#include <impl/Kokkos_Atomic_Increment.hpp>
+#include <impl/Kokkos_Atomic_Decrement.hpp>
+
+#include <string>
+#include <typeinfo>
+#include <stdexcept>
+#include <cassert>
+
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< typename ExecSpace, typename MemorySpace = typename ExecSpace::memory_space >
+class LeagueQueueCollection;
+
+template <class ExecSpace, class MemorySpace>
+class TaskQueueMultiple : public TaskQueue<ExecSpace, MemorySpace> {
+private:
+
+  using base_t = TaskQueue<ExecSpace, MemorySpace>;
+  using queue_collection_t = LeagueQueueCollection<ExecSpace, MemorySpace>;
+
+  int m_league_rank = static_cast<int>(KOKKOS_INVALID_INDEX);
+
+  // This pointer is owning only if m_league_rank == 0
+  queue_collection_t* m_other_queues = nullptr;
+
+
+public:
+
+  struct Destroy {
+    TaskQueueMultiple* m_queue ;
+    void destroy_shared_allocation();
+  };
+
+
+  using team_queue_type = TaskQueueMultiple;
+
+  TaskQueueMultiple(
+    int arg_league_rank,
+    queue_collection_t* arg_other_queues,
+    typename base_t::memory_pool const& arg_memory_pool
+  )
+    : base_t(arg_memory_pool),
+      m_league_rank(arg_league_rank),
+      m_other_queues(arg_other_queues)
+  { }
+
+  explicit TaskQueueMultiple(
+    typename base_t::memory_pool const& arg_memory_pool
+  )
+    : base_t(arg_memory_pool),
+      m_league_rank(0)
+  {
+    void* other_queues_buffer = typename base_t::memory_space{}.allocate(sizeof(queue_collection_t));
+    m_other_queues = new(other_queues_buffer) queue_collection_t(this);
+  }
+
+  ~TaskQueueMultiple() {
+    if(m_league_rank == 0 && m_other_queues != nullptr) {
+      m_other_queues->~queue_collection_t();
+      typename base_t::memory_space{}.deallocate(m_other_queues, sizeof(queue_collection_t));
+    }
+    // rest of destruction is handled in the base class
+  }
+
+  //----------------------------------------
+
+  void initialize_team_queues(int arg_league_size) const noexcept {
+    m_other_queues->initialize_team_queues(arg_league_size, this->m_memory);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  team_queue_type& get_team_queue(int arg_league_rank) noexcept {
+    if(arg_league_rank == m_league_rank) return *this;
+    else return m_other_queues->get_team_queue(arg_league_rank);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  typename base_t::task_root_type*
+  attempt_to_steal_task() noexcept {
+    TaskBase* rv = nullptr;
+    auto* const end_tag = reinterpret_cast<TaskBase*>(TaskBase::EndTag);
+
+    if (m_other_queues == nullptr) {
+      Kokkos::abort("attempted to steal task before queues were initialized!");
+    }
+
+    // Loop by priority and then type, and then team
+    for ( int i = 0 ; i < base_t::NumQueue; ++i ) {
+      for ( int j = 0 ; j < 2; ++j ) {
+        // for now, always start by trying to steal from team zero
+        for(int iteam = 0; iteam < m_other_queues->size(); ++iteam) {
+          if(iteam == m_league_rank) continue;
+          auto& steal_from = get_team_queue(iteam);
+          if( *((volatile int *) & steal_from.m_ready_count) > 0 ) {
+            // we've found at least one queue that's not done, so even if we can't
+            // pop something off of it we shouldn't return a nullptr indicating
+            // completion.  rv will be end_tag when the pop fails
+            rv = base_t::pop_ready_task(&steal_from.m_ready[i][j]);
+            if(rv != end_tag) {
+              // task stolen.
+              // first increment our ready count, then decrement the ready count
+              // on the other queue:
+              Kokkos::atomic_increment(&this->m_ready_count);
+              Kokkos::atomic_decrement(&steal_from.m_ready_count);
+              return rv;
+            }
+          }
+        }
+      }
+    }
+
+    // at this point, rv will only be nullptr if *all* of the queues had an
+    // m_ready_count of 0.  This indicates quiescence.  If at least some of them
+    // had non-zero, there would have been at least one pop_ready_task that
+    // was called and returned end_tag if it couldn't pop a task
+    return rv;
+  }
+
+
+};
+
+template<typename ExecSpace, typename MemorySpace>
+class LeagueQueueCollection {
+private:
+
+  using execution_space = ExecSpace;
+  using memory_space = MemorySpace;
+  using device_type = Kokkos::Device<execution_space, memory_space>;
+  using memory_pool = Kokkos::MemoryPool<device_type>;
+  using team_queue_type = TaskQueueMultiple<execution_space, memory_space>;
+  using team_scheduler_type = BasicTaskScheduler<ExecSpace, team_queue_type>;
+  using specialization = TaskQueueSpecialization<team_scheduler_type>;
+
+  enum : long { max_num_queues = 6 }; //specialization::max_league_size };
+
+  // this is a non-owning pointer
+  team_queue_type* m_rank_zero_queue = nullptr;
+  // This really needs to be an optional<TaskQueue<ExecSpace>>
+  union optional_queue {
+    KOKKOS_INLINE_FUNCTION
+    optional_queue() : uninitialized(0) { }
+    KOKKOS_INLINE_FUNCTION
+    ~optional_queue() { uninitialized = 0; }
+    char uninitialized;
+    team_queue_type initialized;
+  } m_queues[max_num_queues];
+  int m_size = static_cast<int>(KOKKOS_INVALID_INDEX);
+
+public:
+
+  LeagueQueueCollection() = delete;
+  LeagueQueueCollection(LeagueQueueCollection const&) = delete;
+  LeagueQueueCollection(LeagueQueueCollection&&) = delete;
+  LeagueQueueCollection& operator=(LeagueQueueCollection const&) = delete;
+  LeagueQueueCollection& operator=(LeagueQueueCollection&&) = delete;
+
+  ~LeagueQueueCollection() {
+    // destroy only the initialized queues that we own
+    for(int iteam = 0; iteam < m_size - 1; ++iteam) {
+      m_queues[iteam].initialized.~team_queue_type();
+      m_queues[iteam].uninitialized = 0;
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  explicit LeagueQueueCollection(
+    team_queue_type* arg_rank_zero_queue
+  ) : m_rank_zero_queue(arg_rank_zero_queue),
+      m_size(1)
+  { }
+
+  void initialize_team_queues(
+    int arg_count, memory_pool const& arg_memory_pool
+  ) noexcept
+  {
+    arg_count = std::min((int)max_num_queues, arg_count);
+    //assert(arg_count <= max_num_queues);
+    if(arg_count > m_size) {
+      for(int i = m_size; i < arg_count; ++i) {
+        new(&m_queues[i-1].initialized) team_queue_type(i, this, arg_memory_pool);
+      }
+      m_size = arg_count;
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  constexpr int size() const noexcept { return m_size; }
+
+  KOKKOS_INLINE_FUNCTION
+  constexpr bool initialized() const noexcept { return m_size != int(KOKKOS_INVALID_INDEX); }
+
+  KOKKOS_INLINE_FUNCTION
+  team_queue_type& get_team_queue(int iteam) {
+    iteam %= max_num_queues;
+    #if !defined(__HCC_ACCELERATOR__) && !defined(__CUDA_ARCH__)
+    assert(initialized());
+    assert(iteam < m_size);
+    assert(iteam >= 0);
+    #endif
+    if(iteam == 0) return *m_rank_zero_queue;
+    else return m_queues[iteam-1].initialized;
+  }
+
+};
+
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#include <impl/Kokkos_TaskQueueMultiple_impl.hpp>
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_IMPL_TASKQUEUEMULTIPLE_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple_impl.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple_impl.hpp
new file mode 100644
index 0000000000..81bcc96831
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple_impl.hpp
@@ -0,0 +1,72 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_TASKQUEUEMULTIPLE_IMPL_HPP
+#define KOKKOS_IMPL_TASKQUEUEMULTIPLE_IMPL_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+#include <impl/Kokkos_TaskQueueMultiple.hpp>
+
+#define KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING_MULTIPLE 0
+
+namespace Kokkos {
+namespace Impl {
+
+template <class ExecSpace, class MemorySpace>
+void TaskQueueMultiple<ExecSpace, MemorySpace>::Destroy::destroy_shared_allocation() {
+// KOKKOS WORKAROUND for CUDA 10.1 with GCC 7.3.0
+#if(KOKKOS_COMPILER_CUDA_VERSION==101) && defined(KOKKOS_COMPILER_NVCC) && (KOKKOS_COMPILER_GNU>=730)
+  (*m_queue).get_team_queue(0).~TaskQueueMultiple();
+#else
+  m_queue->get_team_queue(0).~TaskQueueMultiple();
+#endif
+}
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_IMPL_TASKQUEUEMULTIPLE_IMPL_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
index 5bcf672ff6..b5f8db0085 100644
--- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
@@ -41,6 +41,8 @@
 //@HEADER
 */
 
+#ifndef KOKKOS_IMPL_TASKQUEUE_IMPL_HPP
+#define KOKKOS_IMPL_TASKQUEUE_IMPL_HPP
 #include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_TASKDAG )
 
@@ -51,22 +53,22 @@ namespace Impl {
 
 //----------------------------------------------------------------------------
 
-template< typename ExecSpace >
-void TaskQueue< ExecSpace >::Destroy::destroy_shared_allocation()
+template< typename ExecSpace, typename MemorySpace >
+void TaskQueue< ExecSpace, MemorySpace >::Destroy::destroy_shared_allocation()
 {
   m_queue->~TaskQueue();
 }
 
 //----------------------------------------------------------------------------
 
-template< typename ExecSpace >
-TaskQueue< ExecSpace >::TaskQueue
-  ( typename TaskQueue< ExecSpace >::memory_pool const & arg_memory_pool )
+template< typename ExecSpace, typename MemorySpace>
+TaskQueue< ExecSpace, MemorySpace>::TaskQueue
+  ( typename TaskQueue< ExecSpace, MemorySpace>::memory_pool const & arg_memory_pool )
   : m_memory( arg_memory_pool )
   , m_ready()
-  , m_accum_alloc(0)
-  , m_count_alloc(0)
-  , m_max_alloc(0)
+  //, m_accum_alloc(0)
+  //, m_count_alloc(0)
+  //, m_max_alloc(0)
   , m_ready_count(0)
 {
   for ( int i = 0 ; i < NumQueue ; ++i ) {
@@ -77,8 +79,8 @@ TaskQueue< ExecSpace >::TaskQueue
 
 //----------------------------------------------------------------------------
 
-template< typename ExecSpace >
-TaskQueue< ExecSpace >::~TaskQueue()
+template< typename ExecSpace, typename MemorySpace>
+TaskQueue< ExecSpace, MemorySpace>::~TaskQueue()
 {
   // Verify that queues are empty and ready count is zero
 
@@ -97,10 +99,10 @@ TaskQueue< ExecSpace >::~TaskQueue()
 
 //----------------------------------------------------------------------------
 
-template< typename ExecSpace >
+template< typename ExecSpace, typename MemorySpace>
 KOKKOS_FUNCTION
-void TaskQueue< ExecSpace >::decrement
-  ( TaskQueue< ExecSpace >::task_root_type * task )
+void TaskQueue< ExecSpace, MemorySpace>::decrement
+  ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * task )
 {
   task_root_type volatile & t = *task ;
 
@@ -121,8 +123,13 @@ void TaskQueue< ExecSpace >::decrement
        ( t.m_next == (task_root_type *) task_root_type::LockTag ) ) {
     // Reference count is zero and task is complete, deallocate.
 
-    TaskQueue< ExecSpace > * const queue =
-      static_cast< TaskQueue< ExecSpace > * >( t.m_queue );
+    //TaskQueue< ExecSpace, MemorySpace> * const queue =
+    //  static_cast<scheduler_type const *>( t.m_scheduler )->m_queue;
+    auto* const volatile queue = static_cast<TaskQueue*>(t.m_queue);
+
+    // TODO @tasking @minor DSH this should call the destructor for a non-trivially destructible type (possibly just ignore this in the old version, though?)
+    // (Can't just do this; it needs to be queued since it's device code
+    // if(task->m_destroy) task->m_destroy(task);
 
     queue->deallocate( task , t.m_alloc_size );
   }
@@ -133,32 +140,32 @@ void TaskQueue< ExecSpace >::decrement
 
 //----------------------------------------------------------------------------
 
-template< typename ExecSpace >
+template< typename ExecSpace, typename MemorySpace>
 KOKKOS_FUNCTION
-size_t TaskQueue< ExecSpace >::allocate_block_size( size_t n )
+size_t TaskQueue< ExecSpace, MemorySpace>::allocate_block_size( size_t n )
 {
   return m_memory.allocate_block_size( n );
 }
 
-template< typename ExecSpace >
+template< typename ExecSpace, typename MemorySpace>
 KOKKOS_FUNCTION
-void * TaskQueue< ExecSpace >::allocate( size_t n )
+void * TaskQueue< ExecSpace, MemorySpace>::allocate( size_t n )
 {
   void * const p = m_memory.allocate(n);
 
   if ( p ) {
-    Kokkos::atomic_increment( & m_accum_alloc );
+    //Kokkos::atomic_increment( & m_accum_alloc );
     Kokkos::atomic_increment( & m_count_alloc );
 
-    if ( m_max_alloc < m_count_alloc ) m_max_alloc = m_count_alloc ;
+    //if ( m_max_alloc < m_count_alloc ) m_max_alloc = m_count_alloc ;
   }
 
   return p ;
 }
 
-template< typename ExecSpace >
+template< typename ExecSpace, typename MemorySpace>
 KOKKOS_FUNCTION
-void TaskQueue< ExecSpace >::deallocate( void * p , size_t n )
+void TaskQueue< ExecSpace, MemorySpace>::deallocate( void * p , size_t n )
 {
   m_memory.deallocate( p , n );
   Kokkos::atomic_decrement( & m_count_alloc );
@@ -166,11 +173,11 @@ void TaskQueue< ExecSpace >::deallocate( void * p , size_t n )
 
 //----------------------------------------------------------------------------
 
-template< typename ExecSpace >
+template< typename ExecSpace, typename MemorySpace>
 KOKKOS_FUNCTION
-bool TaskQueue< ExecSpace >::push_task
-  ( TaskQueue< ExecSpace >::task_root_type * volatile * const queue
-  , TaskQueue< ExecSpace >::task_root_type * const task
+bool TaskQueue< ExecSpace, MemorySpace>::push_task
+  ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * volatile * const queue
+  , TaskQueue< ExecSpace, MemorySpace>::task_root_type * const task
   )
 {
   // Push task into a concurrently pushed and popped queue.
@@ -200,20 +207,29 @@ bool TaskQueue< ExecSpace >::push_task
     Kokkos::abort("TaskQueue::push_task ERROR: already a member of another queue" );
   }
 
-  task_root_type * y = *queue ;
+  // store the head of the queue
+  task_root_type * old_head = *queue ;
 
-  while ( lock != y ) {
+  while ( old_head != lock ) {
 
-    next = y ;
+    // set task->next to the head of the queue
+    next = old_head;
 
     // Do not proceed until 'next' has been stored.
     Kokkos::memory_fence();
 
-    task_root_type * const x = y ;
+    // store the old head
+    task_root_type * const old_head_tmp = old_head;
 
-    y = Kokkos::atomic_compare_exchange(queue,y,task);
+    // attempt to swap task with the old head of the queue
+    // as if this were done atomically:
+    //   if(*queue == old_head) {
+    //     *queue = task;
+    //   }
+    //   old_head = *queue;
+    old_head = Kokkos::atomic_compare_exchange(queue, old_head, task);
 
-    if ( x == y ) return true ;
+    if(old_head_tmp == old_head) return true;
   }
 
   // Failed, replace 'task->m_next' value since 'task' remains
@@ -229,11 +245,11 @@ bool TaskQueue< ExecSpace >::push_task
 
 //----------------------------------------------------------------------------
 
-template< typename ExecSpace >
+template< typename ExecSpace, typename MemorySpace>
 KOKKOS_FUNCTION
-typename TaskQueue< ExecSpace >::task_root_type *
-TaskQueue< ExecSpace >::pop_ready_task
-  ( TaskQueue< ExecSpace >::task_root_type * volatile * const queue )
+typename TaskQueue< ExecSpace, MemorySpace>::task_root_type *
+TaskQueue< ExecSpace, MemorySpace>::pop_ready_task
+  ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * volatile * const queue )
 {
   // Pop task from a concurrently pushed and popped ready task queue.
   // The queue is a linked list where 'task->m_next' form the links.
@@ -280,6 +296,10 @@ TaskQueue< ExecSpace >::pop_ready_task
 
       task_root_type * volatile & next = task->m_next ;
 
+      // This algorithm is not lockfree because a adversarial scheduler could
+      // context switch this thread at this point and the rest of the threads
+      // calling this method would never make forward progress
+
       *queue = next ; next = lock ;
 
       Kokkos::memory_fence();
@@ -304,10 +324,10 @@ TaskQueue< ExecSpace >::pop_ready_task
 
 //----------------------------------------------------------------------------
 
-template< typename ExecSpace >
+template< typename ExecSpace, typename MemorySpace>
 KOKKOS_FUNCTION
-void TaskQueue< ExecSpace >::schedule_runnable
-  ( TaskQueue< ExecSpace >::task_root_type * const task )
+void TaskQueue< ExecSpace, MemorySpace>::schedule_runnable
+  ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * const task )
 {
   // Schedule a runnable task upon construction / spawn
   // and upon completion of other tasks that 'task' is waiting on.
@@ -389,6 +409,8 @@ void TaskQueue< ExecSpace >::schedule_runnable
 
   Kokkos::memory_fence();
 
+  // If we don't have a dependency, or if pushing onto the wait queue of that dependency
+  // failed (since the only time that queue should be locked is when the task is transitioning to complete??!?)
   const bool is_ready =
     ( 0 == dep ) || ( ! push_task( & dep->m_wait , task ) );
 
@@ -431,10 +453,10 @@ void TaskQueue< ExecSpace >::schedule_runnable
   //   from a queue and processed it as appropriate.
 }
 
-template< typename ExecSpace >
+template< typename ExecSpace, typename MemorySpace>
 KOKKOS_FUNCTION
-void TaskQueue< ExecSpace >::schedule_aggregate
-  ( TaskQueue< ExecSpace >::task_root_type * const task )
+void TaskQueue< ExecSpace, MemorySpace>::schedule_aggregate
+  ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * const task )
 {
   // Schedule an aggregate task upon construction
   // and upon completion of other tasks that 'task' is waiting on.
@@ -556,9 +578,9 @@ void TaskQueue< ExecSpace >::schedule_aggregate
 
 //----------------------------------------------------------------------------
 
-template< typename ExecSpace >
+template< typename ExecSpace, typename MemorySpace>
 KOKKOS_FUNCTION
-void TaskQueue< ExecSpace >::reschedule( task_root_type * task )
+void TaskQueue< ExecSpace, MemorySpace>::reschedule( task_root_type * task )
 {
   // Precondition:
   //   task is in Executing state
@@ -578,10 +600,10 @@ void TaskQueue< ExecSpace >::reschedule( task_root_type * task )
 
 //----------------------------------------------------------------------------
 
-template< typename ExecSpace >
+template< typename ExecSpace, typename MemorySpace>
 KOKKOS_FUNCTION
-void TaskQueue< ExecSpace >::complete
-  ( TaskQueue< ExecSpace >::task_root_type * task )
+void TaskQueue< ExecSpace, MemorySpace>::complete
+  ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * task )
 {
   // Complete a runnable task that has finished executing
   // or a when_all task when all of its dependeneces are complete.
@@ -679,4 +701,5 @@ void TaskQueue< ExecSpace >::complete
 } /* namespace Kokkos */
 
 #endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_IMPL_TASKQUEUE_IMPL_HPP */
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskResult.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskResult.hpp
new file mode 100644
index 0000000000..d45ebff00b
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskResult.hpp
@@ -0,0 +1,151 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#ifndef KOKKOS_IMPL_TASKRESULT_HPP
+#define KOKKOS_IMPL_TASKRESULT_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+#include <Kokkos_TaskScheduler_fwd.hpp>
+#include <Kokkos_Core_fwd.hpp>
+
+#include <impl/Kokkos_TaskBase.hpp>
+#include <impl/Kokkos_TaskNode.hpp>
+
+#include <string>
+#include <typeinfo>
+#include <stdexcept>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< typename ResultType >
+struct TaskResult {
+
+  enum : int32_t { size = sizeof(ResultType) };
+
+  using reference_type = ResultType & ;
+
+  template <class CountType>
+  KOKKOS_INLINE_FUNCTION static
+  ResultType * ptr( PoolAllocatedObjectBase<CountType>* task )
+  {
+    return reinterpret_cast< ResultType * >
+    ( reinterpret_cast< char * >(task) + task->get_allocation_size() - sizeof(ResultType) );
+  }
+
+  KOKKOS_INLINE_FUNCTION static
+  ResultType * ptr( TaskBase* task )
+    {
+      return reinterpret_cast< ResultType * >
+        ( reinterpret_cast< char * >(task) + task->m_alloc_size - sizeof(ResultType) );
+    }
+
+  KOKKOS_INLINE_FUNCTION static
+  reference_type get( TaskBase* task )
+    { return *ptr( task ); }
+
+  template <class TaskQueueTraits>
+  KOKKOS_INLINE_FUNCTION static
+  reference_type get( TaskNode<TaskQueueTraits>* task )
+  { return *ptr( task ); }
+
+  KOKKOS_INLINE_FUNCTION static
+  void destroy( TaskBase* task )
+    { get(task).~ResultType(); }
+
+
+  //template <class TaskQueueTraits>
+  //KOKKOS_INLINE_FUNCTION static
+  //void destroy( TaskNode<TaskQueueTraits>* task )
+  //{ get(task).~ResultType(); }
+};
+
+template<>
+struct TaskResult< void > {
+
+  enum : int32_t { size = 0 };
+
+  using reference_type = void ;
+
+  template <class TaskQueueTraits>
+  KOKKOS_INLINE_FUNCTION static
+  void* ptr( TaskNode<TaskQueueTraits>* task )
+  { return nullptr; }
+
+  KOKKOS_INLINE_FUNCTION static
+  void * ptr( TaskBase* ) { return (void*) nullptr ; }
+
+  template <class TaskQueueTraits>
+  KOKKOS_INLINE_FUNCTION static
+  reference_type get( TaskNode<TaskQueueTraits>* task )
+  { /* Should never be called */ }
+
+  KOKKOS_INLINE_FUNCTION static
+  reference_type get( TaskBase* ) {}
+
+  KOKKOS_INLINE_FUNCTION static
+  void destroy( TaskBase* task )
+    { }
+
+  //template <class TaskQueueTraits>
+  //KOKKOS_INLINE_FUNCTION static
+  //void destroy( TaskNode<TaskQueueTraits>* task )
+  //{ }
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_IMPL_TASKRESULT_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskTeamMember.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskTeamMember.hpp
new file mode 100644
index 0000000000..4bf3f4fa94
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskTeamMember.hpp
@@ -0,0 +1,135 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TASKTEAMMEMBER_HPP
+#define KOKKOS_TASKTEAMMEMBER_HPP
+
+//----------------------------------------------------------------------------
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_TaskScheduler_fwd.hpp>
+//----------------------------------------------------------------------------
+
+#include <Kokkos_MemoryPool.hpp>
+#include <impl/Kokkos_Tags.hpp>
+
+#include <Kokkos_Future.hpp>
+#include <impl/Kokkos_TaskQueue.hpp>
+#include <impl/Kokkos_SingleTaskQueue.hpp>
+#include <impl/Kokkos_TaskQueueMultiple.hpp>
+#include <impl/Kokkos_TaskPolicyData.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template <class TeamMember, class Scheduler>
+class TaskTeamMemberAdapter : public TeamMember {
+private:
+
+  Scheduler m_scheduler;
+
+public:
+
+  //----------------------------------------
+
+  // Forward everything but the Scheduler to the constructor of the TeamMember
+  // type that we're adapting
+  template <typename... Args>
+  KOKKOS_INLINE_FUNCTION
+  explicit TaskTeamMemberAdapter(
+    typename std::enable_if<
+      std::is_constructible<TeamMember, Args...>::value,
+      Scheduler
+    >::type arg_scheduler,
+    Args&&... args
+  ) // TODO @tasking @minor DSH noexcept specification
+    : TeamMember(std::forward<Args>(args)...),
+      m_scheduler(std::move(arg_scheduler).get_team_scheduler(this->league_rank()))
+  { }
+
+  // (rule of 6 constructors)
+
+  KOKKOS_INLINE_FUNCTION
+  TaskTeamMemberAdapter() = default;
+
+  KOKKOS_INLINE_FUNCTION
+  TaskTeamMemberAdapter(TaskTeamMemberAdapter const&) = default;
+
+  KOKKOS_INLINE_FUNCTION
+  TaskTeamMemberAdapter(TaskTeamMemberAdapter&&) = default;
+
+  KOKKOS_INLINE_FUNCTION
+  TaskTeamMemberAdapter& operator=(TaskTeamMemberAdapter const&) = default;
+
+  KOKKOS_INLINE_FUNCTION
+  TaskTeamMemberAdapter& operator=(TaskTeamMemberAdapter&&) = default;
+
+  KOKKOS_INLINE_FUNCTION ~TaskTeamMemberAdapter() = default;
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  Scheduler const& scheduler() const noexcept { return m_scheduler; }
+
+  KOKKOS_INLINE_FUNCTION
+  Scheduler& scheduler() noexcept { return m_scheduler; }
+
+  //----------------------------------------
+
+};
+
+} // end namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_TASKTEAMMEMBER_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp
index 475a696719..a5af82838f 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp
@@ -483,6 +483,54 @@ struct is_integral_constant< integral_constant<T,v> > : public true_
   enum { integral_value = v };
 };
 
+//----------------------------------------------------------------------------
+
+template <class...>
+class TypeList;
+
+//----------------------------------------------------------------------------
+
+template <class>
+struct ReverseTypeList;
+
+template <class Head, class... Tail>
+struct ReverseTypeList<TypeList<Head, Tail...>> {
+  template <class... ReversedTail>
+  struct impl {
+    using type = typename ReverseTypeList<TypeList<Tail...>>::template impl<Head, ReversedTail...>::type;
+  };
+  using type = typename impl<>::type;
+};
+
+template <>
+struct ReverseTypeList<TypeList<>> {
+  template <class... ReversedTail>
+  struct impl {
+    using type = TypeList<ReversedTail...>;
+  };
+  using type = TypeList<>;
+};
+
+//----------------------------------------------------------------------------
+
+template <class T>
+struct make_all_extents_into_pointers
+{
+  using type = T;
+};
+
+template <class T, unsigned N>
+struct make_all_extents_into_pointers<T[N]>
+{
+  using type = typename make_all_extents_into_pointers<T>::type*;
+};
+
+template <class T>
+struct make_all_extents_into_pointers<T*>
+{
+  using type = typename make_all_extents_into_pointers<T>::type*;
+};
+
 } // namespace Impl
 } // namespace Kokkos
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_VLAEmulation.hpp b/lib/kokkos/core/src/impl/Kokkos_VLAEmulation.hpp
new file mode 100644
index 0000000000..48e1851e60
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_VLAEmulation.hpp
@@ -0,0 +1,295 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_VLAEMULATION_HPP
+#define KOKKOS_IMPL_VLAEMULATION_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+
+#include <Kokkos_Core_fwd.hpp>
+
+#include <impl/Kokkos_Error.hpp> // KOKKOS_EXPECTS
+
+#include <type_traits> // std::is_abstract<>, ...
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template <
+  class Derived,
+  class VLAValueType,
+  class EntryCountType = int32_t
+>
+struct ObjectWithVLAEmulation;
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+/** @brief Attorney to enable private CRTP inheritance from ObjectWithVLAEmulation
+ */
+struct VLAEmulationAccess {
+private:
+
+  template <class, class, class>
+  friend struct ObjectWithVLAEmulation;
+
+  template <class Derived, class VLAValueType, class EntryCountType>
+  KOKKOS_FORCEINLINE_FUNCTION
+  static constexpr Derived*
+  _cast_to_derived(ObjectWithVLAEmulation<Derived, VLAValueType, EntryCountType>* base) noexcept
+  {
+    return static_cast<Derived*>(base);
+  }
+
+  template <class Derived, class VLAValueType, class EntryCountType>
+  KOKKOS_FORCEINLINE_FUNCTION
+  static constexpr Derived const*
+  _cast_to_derived(ObjectWithVLAEmulation<Derived, VLAValueType, EntryCountType> const* base) noexcept
+  {
+    return static_cast<Derived const*>(base);
+  }
+
+};
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+/** \brief A CRTP base class for a type that includes a variable-length array by allocation
+ *
+ *  The storage for the derived type must be allocated manually and the objects
+ *  (both derived type and VLA objects) must be constructed with placement new.
+ *  Obviously, this can't be done for objects on the stack.
+ *
+ *  Note: Though most uses of this currently delete the copy and move constructor
+ *  in the `Derived` type, this type is intended to have value semantics.
+ *
+ *  \todo @documentation elaborate on implications of value semantics for this class template
+ *
+ */
+template <
+  class Derived,
+  class VLAValueType,
+  class EntryCountType /* = int32_t */
+>
+struct ObjectWithVLAEmulation {
+public:
+
+  using object_type = Derived;
+  using vla_value_type = VLAValueType;
+  using vla_entry_count_type = EntryCountType;
+
+  using iterator = VLAValueType*;
+  using const_iterator = typename std::add_const<VLAValueType>::type*;
+
+
+  // TODO @tasking @minor DSH require that Derived be marked final? (note that std::is_final is C++14)
+  // TODO @tasking @minor DSH delete non-placement operator new for Derived type?
+
+private:
+
+  vla_entry_count_type m_num_entries;
+
+  // CRTP boilerplate
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  /* KOKKOS_CONSTEXPR_14 */
+  Derived* _this() noexcept { return VLAEmulationAccess::_cast_to_derived(this); }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  /* KOKKOS_CONSTEXPR_14 */
+  Derived const* _this() const noexcept { return VLAEmulationAccess::_cast_to_derived(this); }
+
+  // Note: can't be constexpr because of reinterpret_cast
+  KOKKOS_FORCEINLINE_FUNCTION
+  /* KOKKOS_CONSTEXPR_14 */
+  vla_value_type* _vla_pointer() noexcept {
+    // The data starts right after the aligned storage of Derived
+    return reinterpret_cast<vla_value_type*>(_this() + 1);
+  }
+
+  // Note: can't be constexpr because of reinterpret_cast
+  KOKKOS_FORCEINLINE_FUNCTION
+  /* KOKKOS_CONSTEXPR_14 */
+  vla_value_type const* _vla_pointer() const noexcept {
+    // The data starts right after the aligned storage of Derived
+    return reinterpret_cast<vla_value_type const*>(_this() + 1);
+  }
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  static /* KOKKOS_CONSTEXPR_14 */ size_t
+  required_allocation_size(vla_entry_count_type num_vla_entries) {
+    KOKKOS_EXPECTS(num_vla_entries >= 0);
+    return sizeof(Derived) + num_vla_entries * sizeof(VLAValueType);
+  }
+
+  //----------------------------------------------------------------------------
+  // <editor-fold desc="Constructors, destructor, and assignment"> {{{2
+
+  // TODO @tasking @optimization DSH specialization for trivially constructible VLAValueType?
+  // TODO @tasking @minor DSH SFINAE-out this constructor for non-default contructible vla_value_types
+  KOKKOS_INLINE_FUNCTION
+  explicit
+  ObjectWithVLAEmulation(vla_entry_count_type num_entries)
+    noexcept(noexcept(vla_value_type()))
+    : m_num_entries(num_entries)
+  {
+    // Note: We can't do this at class scope because it unnecessarily requires
+    // object_type to be a complete type
+    static_assert(
+      alignof(object_type) >= alignof(vla_value_type),
+      "Can't append emulated variable length array of type with greater alignment than"
+      "  the type to which the VLA is being appended"
+    );
+
+    // Note: We can't do this at class scope because it unnecessarily requires
+    // vla_value_type to be a complete type
+    static_assert(
+      not std::is_abstract<vla_value_type>::value,
+      "Can't use abstract type with VLA emulation"
+    );
+
+    KOKKOS_EXPECTS(num_entries >= 0);
+    for(vla_entry_count_type i = 0; i < m_num_entries; ++i) {
+      new (_vla_pointer() + i) vla_value_type();
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  ~ObjectWithVLAEmulation()
+    noexcept(noexcept(std::declval<vla_value_type>().~vla_value_type()))
+  {
+    for(auto&& value : *this) { value.~vla_value_type(); }
+  }
+
+  // TODO @tasking @new_feature DSH constrained analogs for move and copy ctors and assignment ops
+  // TODO @tasking @new_feature DSH forwarding in_place constructor
+  // TODO @tasking @new_feature DSH initializer_list constructor?
+
+  // </editor-fold> end Constructors, destructor, and assignment }}}2
+  //----------------------------------------------------------------------------
+
+
+  KOKKOS_INLINE_FUNCTION
+  constexpr EntryCountType n_vla_entries() const noexcept { return m_num_entries; }
+
+
+  //----------------------------------------------------------------------------
+  // <editor-fold desc="Accessing the object and the VLA values"> {{{2
+
+  KOKKOS_INLINE_FUNCTION
+  object_type& object() & { return static_cast<Derived&>(*this); }
+
+  KOKKOS_INLINE_FUNCTION
+  object_type const& object() const & { return static_cast<Derived const&>(*this); }
+
+  KOKKOS_INLINE_FUNCTION
+  object_type&& object() && { return static_cast<Derived&&>(*this); }
+
+
+  KOKKOS_INLINE_FUNCTION
+  vla_value_type& vla_value_at(vla_entry_count_type n) &
+  {
+    KOKKOS_EXPECTS(n < n_vla_entries());
+    return _vla_pointer()[n];
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  vla_value_type const& vla_value_at(vla_entry_count_type n) const &
+  {
+    KOKKOS_EXPECTS(n < n_vla_entries());
+    return _vla_pointer()[n];
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  vla_value_type& vla_value_at(vla_entry_count_type n) &&
+  {
+    KOKKOS_EXPECTS(n < n_vla_entries());
+    return _vla_pointer()[n];
+  }
+
+  // </editor-fold> end Accessing the object and the VLA values }}}2
+  //----------------------------------------------------------------------------
+
+
+  //----------------------------------------------------------------------------
+  // <editor-fold desc="Iterators"> {{{2
+
+  KOKKOS_INLINE_FUNCTION
+  iterator begin() noexcept { return _vla_pointer(); }
+
+  KOKKOS_INLINE_FUNCTION
+  const_iterator begin() const noexcept { return _vla_pointer(); }
+
+  KOKKOS_INLINE_FUNCTION
+  const_iterator cbegin() noexcept { return _vla_pointer(); }
+
+  KOKKOS_INLINE_FUNCTION
+  iterator end() noexcept { return _vla_pointer() + m_num_entries; }
+
+  KOKKOS_INLINE_FUNCTION
+  const_iterator end() const noexcept { return _vla_pointer() + m_num_entries; }
+
+  KOKKOS_INLINE_FUNCTION
+  const_iterator cend() noexcept { return _vla_pointer() + m_num_entries; }
+
+  // </editor-fold> end Iterators }}}2
+  //----------------------------------------------------------------------------
+
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_IMPL_VLAEMULATION_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp
index e1539d10b0..07774da279 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp
@@ -367,6 +367,8 @@ public:
 
   // Can only convert to View::array_type
 
+  enum { is_assignable_data_type = std::is_same< typename DstTraits::data_type ,    typename SrcTraits::scalar_array_type >::value &&
+                                   (DstTraits::rank==SrcTraits::rank+1)};
   enum { is_assignable = std::is_same< typename DstTraits::data_type ,    typename SrcTraits::scalar_array_type >::value &&
                          std::is_same< typename DstTraits::array_layout , typename SrcTraits::array_layout >::value };
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
index 773f336281..b2d8dea20a 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
@@ -50,6 +50,7 @@
 #include <Kokkos_Core_fwd.hpp>
 #include <Kokkos_Pair.hpp>
 #include <Kokkos_Layout.hpp>
+#include <Kokkos_Extents.hpp>
 #include <impl/Kokkos_Error.hpp>
 #include <impl/Kokkos_Traits.hpp>
 #include <impl/Kokkos_ViewCtor.hpp>
@@ -275,7 +276,7 @@ struct ALL_t {
   constexpr const ALL_t & operator()() const { return *this ; }
 
   KOKKOS_INLINE_FUNCTION
-  constexpr bool operator == ( const ALL_t & right) const { return true;}
+  constexpr bool operator == ( const ALL_t & ) const { return true;}
 };
 
 }} // namespace Kokkos::Impl
@@ -1548,7 +1549,7 @@ struct ViewOffset< Dimension , Kokkos::LayoutRight
   template< class DimRHS >
   KOKKOS_INLINE_FUNCTION
   constexpr ViewOffset
-    ( const ViewOffset< DimRHS , Kokkos::LayoutRight , void > & rhs
+    ( const ViewOffset< DimRHS , Kokkos::LayoutRight , void > &
     , const SubviewExtents< DimRHS::rank , dimension_type::rank > & sub
     )
     : m_dim( sub.range_extent(0) , 0, 0, 0, 0, 0, 0, 0 )
@@ -2319,7 +2320,7 @@ struct ViewDataHandle< Traits ,
                             &&
                             std::is_same< typename Traits::specialize , void >::value
                             &&
-                            Traits::memory_traits::Atomic
+                            Traits::memory_traits::is_atomic
                           )>::type >
 {
   typedef typename Traits::value_type  value_type ;
@@ -2348,16 +2349,16 @@ struct ViewDataHandle< Traits ,
   typename std::enable_if<(
                             std::is_same< typename Traits::specialize , void >::value
                             &&
-                            (!Traits::memory_traits::Aligned)
+                            (!Traits::memory_traits::is_aligned)
                             &&
-                            Traits::memory_traits::Restrict
+                            Traits::memory_traits::is_restrict
 #ifdef KOKKOS_ENABLE_CUDA
                             &&
                             (!( std::is_same< typename Traits::memory_space,Kokkos::CudaSpace>::value ||
                                 std::is_same< typename Traits::memory_space,Kokkos::CudaUVMSpace>::value ))
 #endif
                             &&
-                            (!Traits::memory_traits::Atomic)
+                            (!Traits::memory_traits::is_atomic)
                           )>::type >
 {
   typedef typename Traits::value_type  value_type ;
@@ -2366,17 +2367,17 @@ struct ViewDataHandle< Traits ,
   typedef Kokkos::Impl::SharedAllocationTracker  track_type  ;
 
   KOKKOS_INLINE_FUNCTION
-  static handle_type assign( value_type * arg_data_ptr
+  static value_type* assign( value_type * arg_data_ptr
                            , track_type const & /*arg_tracker*/ )
   {
-    return handle_type( arg_data_ptr );
+    return (value_type*)( arg_data_ptr );
   }
 
   KOKKOS_INLINE_FUNCTION
-  static handle_type assign( handle_type const arg_data_ptr
+  static value_type* assign( handle_type const arg_data_ptr
                            , size_t offset )
   {
-    return handle_type( arg_data_ptr + offset );
+    return (value_type*)( arg_data_ptr + offset );
   }
 };
 
@@ -2385,16 +2386,16 @@ struct ViewDataHandle< Traits ,
   typename std::enable_if<(
                             std::is_same< typename Traits::specialize , void >::value
                             &&
-                            Traits::memory_traits::Aligned
+                            Traits::memory_traits::is_aligned
 			    &&
-                            (!Traits::memory_traits::Restrict)
+                            (!Traits::memory_traits::is_restrict)
 #ifdef KOKKOS_ENABLE_CUDA
                             &&
                             (!( std::is_same< typename Traits::memory_space,Kokkos::CudaSpace>::value ||
                                 std::is_same< typename Traits::memory_space,Kokkos::CudaUVMSpace>::value ))
 #endif
                             &&
-                            (!Traits::memory_traits::Atomic)
+                            (!Traits::memory_traits::is_atomic)
                           )>::type >
 {
   typedef typename Traits::value_type  value_type ;
@@ -2428,16 +2429,16 @@ struct ViewDataHandle< Traits ,
   typename std::enable_if<(
                             std::is_same< typename Traits::specialize , void >::value
                             &&
-                            Traits::memory_traits::Aligned
+                            Traits::memory_traits::is_aligned
                             &&
-                            Traits::memory_traits::Restrict
+                            Traits::memory_traits::is_restrict
 #ifdef KOKKOS_ENABLE_CUDA
                             &&
                             (!( std::is_same< typename Traits::memory_space,Kokkos::CudaSpace>::value ||
                                 std::is_same< typename Traits::memory_space,Kokkos::CudaUVMSpace>::value ))
 #endif
                             &&
-                            (!Traits::memory_traits::Atomic)
+                            (!Traits::memory_traits::is_atomic)
                           )>::type >
 {
   typedef typename Traits::value_type  value_type ;
@@ -2446,23 +2447,23 @@ struct ViewDataHandle< Traits ,
   typedef Kokkos::Impl::SharedAllocationTracker  track_type  ;
 
   KOKKOS_INLINE_FUNCTION
-  static handle_type assign( value_type * arg_data_ptr
+  static value_type* assign( value_type * arg_data_ptr
                            , track_type const & /*arg_tracker*/ )
   {
     if ( reinterpret_cast<uintptr_t>(arg_data_ptr) % Impl::MEMORY_ALIGNMENT ) {
       Kokkos::abort("Assigning NonAligned View or Pointer to Kokkos::View with Aligned attribute");
     }
-    return handle_type( arg_data_ptr );
+    return (value_type*)( arg_data_ptr );
   }
 
   KOKKOS_INLINE_FUNCTION
-  static handle_type assign( handle_type const arg_data_ptr
+  static value_type* assign( handle_type const arg_data_ptr
                            , size_t offset )
   {
     if ( reinterpret_cast<uintptr_t>(arg_data_ptr+offset) % Impl::MEMORY_ALIGNMENT ) {
       Kokkos::abort("Assigning NonAligned View or Pointer to Kokkos::View with Aligned attribute");
     }
-    return handle_type( arg_data_ptr + offset );
+    return (value_type*)( arg_data_ptr + offset );
   }
 };
 }} // namespace Kokkos::Impl
@@ -2955,7 +2956,8 @@ private:
     };
 
 public:
-
+  enum { is_assignable_data_type = is_assignable_value_type &&
+                                   is_assignable_dimension };
   enum { is_assignable = is_assignable_space &&
                          is_assignable_value_type &&
                          is_assignable_dimension &&
@@ -3052,7 +3054,8 @@ private:
                            , typename SrcTraits::dimension >::value };
 
 public:
-
+  enum { is_assignable_data_type = is_assignable_value_type &&
+                                   is_assignable_dimension };
   enum { is_assignable = is_assignable_space &&
                          is_assignable_value_type &&
                          is_assignable_dimension };
@@ -3062,7 +3065,7 @@ public:
   typedef ViewMapping< SrcTraits , void >  SrcType ;
 
   KOKKOS_INLINE_FUNCTION
-  static bool assignable_layout_check(DstType & dst, const SrcType & src) //Runtime check
+  static bool assignable_layout_check(DstType &, const SrcType & src) //Runtime check
     {
       size_t strides[9];
       bool assignable = true;
@@ -3134,6 +3137,73 @@ public:
 // Subview mapping.
 // Deduce destination view type from source view traits and subview arguments
 
+template <class, class ValueType, class Exts, class... Args>
+struct SubViewDataTypeImpl;
+
+/* base case */
+template <class ValueType>
+struct SubViewDataTypeImpl<
+  void,
+  ValueType,
+  Experimental::Extents<>
+>
+{ using type = ValueType; };
+
+/* for integral args, subview doesn't have that dimension */
+template <class ValueType, ptrdiff_t Ext, ptrdiff_t... Exts, class Integral, class... Args>
+struct SubViewDataTypeImpl<
+  typename std::enable_if<std::is_integral<typename std::decay<Integral>::type>::value>::type,
+  ValueType,
+  Experimental::Extents<Ext, Exts...>,
+  Integral, Args...
+> : SubViewDataTypeImpl<
+      void, ValueType,
+      Experimental::Extents<Exts...>,
+      Args...
+    >
+{ };
+
+
+/* for ALL slice, subview has the same dimension */
+template <class ValueType, ptrdiff_t Ext, ptrdiff_t... Exts, class... Args>
+struct SubViewDataTypeImpl<
+  void,
+  ValueType,
+  Experimental::Extents<Ext, Exts...>,
+  ALL_t, Args...
+> : SubViewDataTypeImpl<
+      void, typename ApplyExtent<ValueType, Ext>::type,
+      Experimental::Extents<Exts...>,
+      Args...
+    >
+{ };
+
+
+/* for pair-style slice, subview has dynamic dimension, since pair doesn't give static sizes */
+/* Since we don't allow interleaving of dynamic and static extents, make all of the dimensions to the left dynamic  */
+template <class ValueType, ptrdiff_t Ext, ptrdiff_t... Exts, class PairLike, class... Args>
+struct SubViewDataTypeImpl<
+  typename std::enable_if<is_pair_like<PairLike>::value>::type,
+  ValueType,
+  Experimental::Extents<Ext, Exts...>,
+  PairLike, Args...
+> : SubViewDataTypeImpl<
+      void, typename make_all_extents_into_pointers<ValueType>::type*,
+      Experimental::Extents<Exts...>,
+      Args...
+    >
+{ };
+
+
+template <class ValueType, class Exts, class... Args>
+struct SubViewDataType
+  : SubViewDataTypeImpl<
+      void, ValueType, Exts, Args...
+    >
+{ };
+
+//----------------------------------------------------------------------------
+
 template< class SrcTraits , class ... Args >
 struct ViewMapping
   < typename std::enable_if<(
@@ -3201,17 +3271,25 @@ private:
 
   typedef typename SrcTraits::value_type  value_type ;
 
-  typedef typename std::conditional< rank == 0 , value_type ,
-          typename std::conditional< rank == 1 , value_type * ,
-          typename std::conditional< rank == 2 , value_type ** ,
-          typename std::conditional< rank == 3 , value_type *** ,
-          typename std::conditional< rank == 4 , value_type **** ,
-          typename std::conditional< rank == 5 , value_type ***** ,
-          typename std::conditional< rank == 6 , value_type ****** ,
-          typename std::conditional< rank == 7 , value_type ******* ,
-                                                 value_type ********
-          >::type >::type >::type >::type >::type >::type >::type >::type
-     data_type ;
+  using data_type =
+    typename SubViewDataType<
+      value_type,
+      typename Kokkos::Impl::ParseViewExtents<
+        typename SrcTraits::data_type
+      >::type,
+      Args...
+    >::type;
+  //typedef typename std::conditional< rank == 0 , value_type ,
+  //        typename std::conditional< rank == 1 , value_type * ,
+  //        typename std::conditional< rank == 2 , value_type ** ,
+  //        typename std::conditional< rank == 3 , value_type *** ,
+  //        typename std::conditional< rank == 4 , value_type **** ,
+  //        typename std::conditional< rank == 5 , value_type ***** ,
+  //        typename std::conditional< rank == 6 , value_type ****** ,
+  //        typename std::conditional< rank == 7 , value_type ******* ,
+  //                                               value_type ********
+  //        >::type >::type >::type >::type >::type >::type >::type >::type
+  //   data_type ;
 
 public:
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp
index 716b9ceca5..a8645db451 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp
@@ -50,6 +50,9 @@
 namespace Kokkos {
 namespace Impl {
 
+// ===========================================================================
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
+
 // View mapping for rank two tiled array
 
 template< class L >
@@ -208,11 +211,17 @@ struct ViewMapping
     }
 };
 
+#endif // KOKKOS_ENABLE_DEPRECATED_CODE
+// ===============================================================================
+
 } /* namespace Impl */
 } /* namespace Kokkos */
 
 namespace Kokkos {
 
+// ==============================================================================
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
+
 template< typename T , unsigned N0 , unsigned N1 , class ... P >
 KOKKOS_INLINE_FUNCTION
 Kokkos::View< T[N0][N1] , LayoutLeft , P... >
@@ -229,6 +238,9 @@ tile_subview( const Kokkos::View<T**,Kokkos::LayoutTileLeft<N0,N1,true>,P...> &
     ( src , SrcLayout() , i_tile0 , i_tile1 );
 }
 
+#endif // KOKKOS_ENABLE_DEPRECATED_CODE
+// ===============================================================================
+
 } /* namespace Kokkos */
 
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/unit_test/CMakeLists.txt b/lib/kokkos/core/unit_test/CMakeLists.txt
index fad4e1d45e..6a480daa8d 100644
--- a/lib/kokkos/core/unit_test/CMakeLists.txt
+++ b/lib/kokkos/core/unit_test/CMakeLists.txt
@@ -11,6 +11,7 @@ IF(NOT KOKKOS_HAS_TRILINOS)
 ENDIF()
 
 SET(GTEST_SOURCE_DIR ${${PARENT_PACKAGE_NAME}_SOURCE_DIR}/tpls/gtest)
+# TODO get the C++ standard flag from KOKKOS_CXX_STANDARD
 SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -DGTEST_HAS_PTHREAD=0")
 
 INCLUDE_DIRECTORIES(${GTEST_SOURCE_DIR})
@@ -21,6 +22,17 @@ TRIBITS_ADD_LIBRARY(
   TESTONLY
   )
 
+IF(NOT KOKKOS_HAS_TRILINOS)
+target_compile_options(
+  kokkos_gtest
+  PUBLIC $<$<COMPILE_LANGUAGE:CXX>:${KOKKOS_CXX_FLAGS}>
+)
+target_link_libraries(
+  kokkos_gtest
+  PUBLIC ${KOKKOS_LD_FLAGS}
+)
+ENDIF()
+
 #
 # Define the tests
 #
@@ -29,69 +41,212 @@ INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR})
 INCLUDE_DIRECTORIES(REQUIRED_DURING_INSTALLATION_TESTING ${CMAKE_CURRENT_SOURCE_DIR})
 
 IF(Kokkos_ENABLE_Serial)
-  TRIBITS_ADD_EXECUTABLE_AND_TEST(
-    UnitTest_Serial
-    SOURCES
-      UnitTestMainInit.cpp
-      serial/TestSerial_AtomicOperations_int.cpp
-      serial/TestSerial_AtomicOperations_unsignedint.cpp
-      serial/TestSerial_AtomicOperations_longint.cpp
-      serial/TestSerial_AtomicOperations_unsignedlongint.cpp
-      serial/TestSerial_AtomicOperations_longlongint.cpp
-      serial/TestSerial_AtomicOperations_double.cpp
-      serial/TestSerial_AtomicOperations_float.cpp
-      serial/TestSerial_AtomicViews.cpp
-      serial/TestSerial_Atomics.cpp
-      serial/TestSerial_Complex.cpp
-      serial/TestSerial_Init.cpp
-      serial/TestSerial_MDRange_a.cpp
-      serial/TestSerial_MDRange_b.cpp
-      serial/TestSerial_MDRange_c.cpp
-      serial/TestSerial_MDRange_d.cpp
-      serial/TestSerial_MDRange_e.cpp
-      serial/TestSerial_Other.cpp
-      serial/TestSerial_RangePolicy.cpp
-      serial/TestSerial_Reductions.cpp
-      serial/TestSerial_Reducers_a.cpp
-      serial/TestSerial_Reducers_b.cpp
-      serial/TestSerial_Reducers_c.cpp
-      serial/TestSerial_Reducers_d.cpp
-      serial/TestSerial_Scan.cpp
-      serial/TestSerial_SharedAlloc.cpp
-      serial/TestSerial_SubView_a.cpp
-      serial/TestSerial_SubView_b.cpp
-      serial/TestSerial_SubView_c01.cpp
-      serial/TestSerial_SubView_c02.cpp
-      serial/TestSerial_SubView_c03.cpp
-      serial/TestSerial_SubView_c04.cpp
-      serial/TestSerial_SubView_c05.cpp
-      serial/TestSerial_SubView_c06.cpp
-      serial/TestSerial_SubView_c07.cpp
-      serial/TestSerial_SubView_c08.cpp
-      serial/TestSerial_SubView_c09.cpp
-      serial/TestSerial_SubView_c10.cpp
-      serial/TestSerial_SubView_c11.cpp
-      serial/TestSerial_SubView_c12.cpp
-      serial/TestSerial_SubView_c13.cpp
-      serial/TestSerial_Team.cpp
-      serial/TestSerial_TeamReductionScan.cpp
-      serial/TestSerial_TeamScratch.cpp
-      serial/TestSerial_ViewAPI_a.cpp
-      serial/TestSerial_ViewAPI_b.cpp
-      serial/TestSerial_ViewAPI_c.cpp
-      serial/TestSerial_ViewAPI_d.cpp
-      serial/TestSerial_ViewAPI_e.cpp
-      serial/TestSerial_ViewMapping_a.cpp
-      serial/TestSerial_ViewMapping_b.cpp
-      serial/TestSerial_ViewMapping_subview.cpp
-      serial/TestSerial_ViewOfClass.cpp
-      serial/TestSerial_Crs.cpp
-      serial/TestSerial_WorkGraph.cpp
-    COMM serial mpi
-    NUM_MPI_PROCS 1
-    FAIL_REGULAR_EXPRESSION "  FAILED  "
-    TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
-  )
+  IF(KOKKOS_SEPARATE_TESTS)
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_Serial_Atomics
+      SOURCES
+        UnitTestMainInit.cpp
+        serial/TestSerial_AtomicOperations_int.cpp
+        serial/TestSerial_AtomicOperations_unsignedint.cpp
+        serial/TestSerial_AtomicOperations_longint.cpp
+        serial/TestSerial_AtomicOperations_unsignedlongint.cpp
+        serial/TestSerial_AtomicOperations_longlongint.cpp
+        serial/TestSerial_AtomicOperations_double.cpp
+        serial/TestSerial_AtomicOperations_float.cpp
+        serial/TestSerial_AtomicOperations_complexdouble.cpp
+        serial/TestSerial_AtomicOperations_complexfloat.cpp
+        serial/TestSerial_AtomicViews.cpp
+        serial/TestSerial_Atomics.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_Serial_SubView
+      SOURCES
+        UnitTestMainInit.cpp
+        serial/TestSerial_SubView_a.cpp
+        serial/TestSerial_SubView_b.cpp
+        serial/TestSerial_SubView_c01.cpp
+        serial/TestSerial_SubView_c02.cpp
+        serial/TestSerial_SubView_c03.cpp
+        serial/TestSerial_SubView_c04.cpp
+        serial/TestSerial_SubView_c05.cpp
+        serial/TestSerial_SubView_c06.cpp
+        serial/TestSerial_SubView_c07.cpp
+        serial/TestSerial_SubView_c08.cpp
+        serial/TestSerial_SubView_c09.cpp
+        serial/TestSerial_SubView_c10.cpp
+        serial/TestSerial_SubView_c11.cpp
+        serial/TestSerial_SubView_c12.cpp
+        serial/TestSerial_SubView_c13.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_Serial_ViewAPI
+      SOURCES
+        UnitTestMainInit.cpp
+        serial/TestSerial_ViewAPI_a.cpp
+        serial/TestSerial_ViewAPI_b.cpp
+        serial/TestSerial_ViewAPI_c.cpp
+        serial/TestSerial_ViewAPI_d.cpp
+        serial/TestSerial_ViewAPI_e.cpp
+        serial/TestSerial_ViewOfClass.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_Serial_ViewMapping
+      SOURCES
+        UnitTestMainInit.cpp
+        serial/TestSerial_ViewMapping_a.cpp
+        serial/TestSerial_ViewMapping_b.cpp
+        serial/TestSerial_ViewMapping_subview.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_Serial_Reducers
+      SOURCES
+        UnitTestMainInit.cpp
+        serial/TestSerial_Reductions.cpp
+        serial/TestSerial_Reducers_a.cpp
+        serial/TestSerial_Reducers_b.cpp
+        serial/TestSerial_Reducers_c.cpp
+        serial/TestSerial_Reducers_d.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_Serial_MDRange
+      SOURCES
+        UnitTestMainInit.cpp
+        serial/TestSerial_MDRange_a.cpp
+        serial/TestSerial_MDRange_b.cpp
+        serial/TestSerial_MDRange_c.cpp
+        serial/TestSerial_MDRange_d.cpp
+        serial/TestSerial_MDRange_e.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_Serial_Team
+      SOURCES
+        UnitTestMainInit.cpp
+        serial/TestSerial_Team.cpp
+        serial/TestSerial_TeamReductionScan.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_Serial_Tasking
+      SOURCES
+        UnitTestMainInit.cpp
+        serial/TestSerial_Task.cpp
+        serial/TestSerial_WorkGraph.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_Serial_Misc
+      SOURCES
+        UnitTestMainInit.cpp
+        serial/TestSerial_Complex.cpp
+        serial/TestSerial_Init.cpp
+        serial/TestSerial_Other.cpp
+        serial/TestSerial_RangePolicy.cpp
+        serial/TestSerial_Scan.cpp
+        serial/TestSerial_SharedAlloc.cpp
+        serial/TestSerial_Crs.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+  ELSE()
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_Serial
+      SOURCES
+        UnitTestMainInit.cpp
+        serial/TestSerial_AtomicOperations_int.cpp
+        serial/TestSerial_AtomicOperations_unsignedint.cpp
+        serial/TestSerial_AtomicOperations_longint.cpp
+        serial/TestSerial_AtomicOperations_unsignedlongint.cpp
+        serial/TestSerial_AtomicOperations_longlongint.cpp
+        serial/TestSerial_AtomicOperations_double.cpp
+        serial/TestSerial_AtomicOperations_float.cpp
+        serial/TestSerial_AtomicOperations_complexdouble.cpp
+        serial/TestSerial_AtomicOperations_complexfloat.cpp
+        serial/TestSerial_AtomicViews.cpp
+        serial/TestSerial_Atomics.cpp
+        serial/TestSerial_Complex.cpp
+        serial/TestSerial_Init.cpp
+        serial/TestSerial_MDRange_a.cpp
+        serial/TestSerial_MDRange_b.cpp
+        serial/TestSerial_MDRange_c.cpp
+        serial/TestSerial_MDRange_d.cpp
+        serial/TestSerial_MDRange_e.cpp
+        serial/TestSerial_Other.cpp
+        serial/TestSerial_RangePolicy.cpp
+        serial/TestSerial_Reductions.cpp
+        serial/TestSerial_Reducers_a.cpp
+        serial/TestSerial_Reducers_b.cpp
+        serial/TestSerial_Reducers_c.cpp
+        serial/TestSerial_Reducers_d.cpp
+        serial/TestSerial_Scan.cpp
+        serial/TestSerial_SharedAlloc.cpp
+        serial/TestSerial_SubView_a.cpp
+        serial/TestSerial_SubView_b.cpp
+        serial/TestSerial_SubView_c01.cpp
+        serial/TestSerial_SubView_c02.cpp
+        serial/TestSerial_SubView_c03.cpp
+        serial/TestSerial_SubView_c04.cpp
+        serial/TestSerial_SubView_c05.cpp
+        serial/TestSerial_SubView_c06.cpp
+        serial/TestSerial_SubView_c07.cpp
+        serial/TestSerial_SubView_c08.cpp
+        serial/TestSerial_SubView_c09.cpp
+        serial/TestSerial_SubView_c10.cpp
+        serial/TestSerial_SubView_c11.cpp
+        serial/TestSerial_SubView_c12.cpp
+        serial/TestSerial_SubView_c13.cpp
+        serial/TestSerial_Task.cpp
+        serial/TestSerial_Team.cpp
+        serial/TestSerial_TeamReductionScan.cpp
+        serial/TestSerial_TeamScratch.cpp
+        serial/TestSerial_ViewAPI_a.cpp
+        serial/TestSerial_ViewAPI_b.cpp
+        serial/TestSerial_ViewAPI_c.cpp
+        serial/TestSerial_ViewAPI_d.cpp
+        serial/TestSerial_ViewAPI_e.cpp
+        serial/TestSerial_ViewMapping_a.cpp
+        serial/TestSerial_ViewMapping_b.cpp
+        serial/TestSerial_ViewMapping_subview.cpp
+        serial/TestSerial_ViewOfClass.cpp
+        serial/TestSerial_Crs.cpp
+        serial/TestSerial_WorkGraph.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+  ENDIF()
 ENDIF()
 
 IF(Kokkos_ENABLE_Pthread)
@@ -106,6 +261,8 @@ IF(Kokkos_ENABLE_Pthread)
       threads/TestThreads_AtomicOperations_longlongint.cpp
       threads/TestThreads_AtomicOperations_double.cpp
       threads/TestThreads_AtomicOperations_float.cpp
+      threads/TestThreads_AtomicOperations_complexdouble.cpp
+      threads/TestThreads_AtomicOperations_complexfloat.cpp
       threads/TestThreads_AtomicViews.cpp
       threads/TestThreads_Atomics.cpp
       threads/TestThreads_Complex.cpp
@@ -161,75 +318,305 @@ IF(Kokkos_ENABLE_Pthread)
 ENDIF()
 
 IF(Kokkos_ENABLE_OpenMP)
+  IF(KOKKOS_SEPARATE_TESTS)
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_OpenMP_Atomics
+      SOURCES
+        UnitTestMainInit.cpp
+        openmp/TestOpenMP_AtomicOperations_int.cpp
+        openmp/TestOpenMP_AtomicOperations_unsignedint.cpp
+        openmp/TestOpenMP_AtomicOperations_longint.cpp
+        openmp/TestOpenMP_AtomicOperations_unsignedlongint.cpp
+        openmp/TestOpenMP_AtomicOperations_longlongint.cpp
+        openmp/TestOpenMP_AtomicOperations_double.cpp
+        openmp/TestOpenMP_AtomicOperations_float.cpp
+        openmp/TestOpenMP_AtomicOperations_complexdouble.cpp
+        openmp/TestOpenMP_AtomicOperations_complexfloat.cpp
+        openmp/TestOpenMP_AtomicViews.cpp
+        openmp/TestOpenMP_Atomics.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_OpenMP_SubView
+      SOURCES
+        UnitTestMainInit.cpp
+        openmp/TestOpenMP_SubView_a.cpp
+        openmp/TestOpenMP_SubView_b.cpp
+        openmp/TestOpenMP_SubView_c01.cpp
+        openmp/TestOpenMP_SubView_c02.cpp
+        openmp/TestOpenMP_SubView_c03.cpp
+        openmp/TestOpenMP_SubView_c04.cpp
+        openmp/TestOpenMP_SubView_c05.cpp
+        openmp/TestOpenMP_SubView_c06.cpp
+        openmp/TestOpenMP_SubView_c07.cpp
+        openmp/TestOpenMP_SubView_c08.cpp
+        openmp/TestOpenMP_SubView_c09.cpp
+        openmp/TestOpenMP_SubView_c10.cpp
+        openmp/TestOpenMP_SubView_c11.cpp
+        openmp/TestOpenMP_SubView_c12.cpp
+        openmp/TestOpenMP_SubView_c13.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_OpenMP_ViewAPI
+      SOURCES
+        UnitTestMainInit.cpp
+        openmp/TestOpenMP_ViewAPI_a.cpp
+        openmp/TestOpenMP_ViewAPI_b.cpp
+        openmp/TestOpenMP_ViewAPI_c.cpp
+        openmp/TestOpenMP_ViewAPI_d.cpp
+        openmp/TestOpenMP_ViewAPI_e.cpp
+        openmp/TestOpenMP_ViewOfClass.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_OpenMP_ViewMapping
+      SOURCES
+        UnitTestMainInit.cpp
+        openmp/TestOpenMP_ViewMapping_a.cpp
+        openmp/TestOpenMP_ViewMapping_b.cpp
+        openmp/TestOpenMP_ViewMapping_subview.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_OpenMP_Reducers
+      SOURCES
+        UnitTestMainInit.cpp
+        openmp/TestOpenMP_Reductions.cpp
+        openmp/TestOpenMP_Reducers_a.cpp
+        openmp/TestOpenMP_Reducers_b.cpp
+        openmp/TestOpenMP_Reducers_c.cpp
+        openmp/TestOpenMP_Reducers_d.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_OpenMP_MDRange
+      SOURCES
+        UnitTestMainInit.cpp
+        openmp/TestOpenMP_MDRange_a.cpp
+        openmp/TestOpenMP_MDRange_b.cpp
+        openmp/TestOpenMP_MDRange_c.cpp
+        openmp/TestOpenMP_MDRange_d.cpp
+        openmp/TestOpenMP_MDRange_e.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_OpenMP_Team
+      SOURCES
+        UnitTestMainInit.cpp
+        openmp/TestOpenMP_Team.cpp
+        openmp/TestOpenMP_TeamReductionScan.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_OpenMP_Tasking
+      SOURCES
+        UnitTestMainInit.cpp
+        openmp/TestOpenMP_Task.cpp
+        openmp/TestOpenMP_WorkGraph.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_OpenMP_Misc
+      SOURCES
+        UnitTestMainInit.cpp
+        openmp/TestOpenMP_Complex.cpp
+        openmp/TestOpenMP_Init.cpp
+        openmp/TestOpenMP_Other.cpp
+        openmp/TestOpenMP_RangePolicy.cpp
+        openmp/TestOpenMP_Scan.cpp
+        openmp/TestOpenMP_SharedAlloc.cpp
+        openmp/TestOpenMP_Crs.cpp
+        openmp/TestOpenMP_UniqueToken.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_OpenMPInterOp
+      SOURCES
+        UnitTestMain.cpp
+        openmp/TestOpenMP_InterOp.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+  ELSE()
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_OpenMP
+      SOURCES
+        UnitTestMainInit.cpp
+        openmp/TestOpenMP_AtomicOperations_int.cpp
+        openmp/TestOpenMP_AtomicOperations_unsignedint.cpp
+        openmp/TestOpenMP_AtomicOperations_longint.cpp
+        openmp/TestOpenMP_AtomicOperations_unsignedlongint.cpp
+        openmp/TestOpenMP_AtomicOperations_longlongint.cpp
+        openmp/TestOpenMP_AtomicOperations_double.cpp
+        openmp/TestOpenMP_AtomicOperations_float.cpp
+        openmp/TestOpenMP_AtomicOperations_complexdouble.cpp
+        openmp/TestOpenMP_AtomicOperations_complexfloat.cpp
+        openmp/TestOpenMP_AtomicViews.cpp
+        openmp/TestOpenMP_Atomics.cpp
+        openmp/TestOpenMP_Complex.cpp
+        openmp/TestOpenMP_Init.cpp
+        openmp/TestOpenMP_MDRange_a.cpp
+        openmp/TestOpenMP_MDRange_b.cpp
+        openmp/TestOpenMP_MDRange_c.cpp
+        openmp/TestOpenMP_MDRange_d.cpp
+        openmp/TestOpenMP_MDRange_e.cpp
+        openmp/TestOpenMP_Other.cpp
+        openmp/TestOpenMP_RangePolicy.cpp
+        openmp/TestOpenMP_Reductions.cpp
+        openmp/TestOpenMP_Reducers_a.cpp
+        openmp/TestOpenMP_Reducers_b.cpp
+        openmp/TestOpenMP_Reducers_c.cpp
+        openmp/TestOpenMP_Reducers_d.cpp
+        openmp/TestOpenMP_Scan.cpp
+        openmp/TestOpenMP_SharedAlloc.cpp
+        openmp/TestOpenMP_SubView_a.cpp
+        openmp/TestOpenMP_SubView_b.cpp
+        openmp/TestOpenMP_SubView_c01.cpp
+        openmp/TestOpenMP_SubView_c02.cpp
+        openmp/TestOpenMP_SubView_c03.cpp
+        openmp/TestOpenMP_SubView_c04.cpp
+        openmp/TestOpenMP_SubView_c05.cpp
+        openmp/TestOpenMP_SubView_c06.cpp
+        openmp/TestOpenMP_SubView_c07.cpp
+        openmp/TestOpenMP_SubView_c08.cpp
+        openmp/TestOpenMP_SubView_c09.cpp
+        openmp/TestOpenMP_SubView_c10.cpp
+        openmp/TestOpenMP_SubView_c11.cpp
+        openmp/TestOpenMP_SubView_c12.cpp
+        openmp/TestOpenMP_SubView_c13.cpp
+        openmp/TestOpenMP_Task.cpp
+        openmp/TestOpenMP_Team.cpp
+        openmp/TestOpenMP_TeamReductionScan.cpp
+        openmp/TestOpenMP_ViewAPI_a.cpp
+        openmp/TestOpenMP_ViewAPI_b.cpp
+        openmp/TestOpenMP_ViewAPI_c.cpp
+        openmp/TestOpenMP_ViewAPI_d.cpp
+        openmp/TestOpenMP_ViewAPI_e.cpp
+        openmp/TestOpenMP_ViewMapping_a.cpp
+        openmp/TestOpenMP_ViewMapping_b.cpp
+        openmp/TestOpenMP_ViewMapping_subview.cpp
+        openmp/TestOpenMP_ViewOfClass.cpp
+        openmp/TestOpenMP_Crs.cpp
+        openmp/TestOpenMP_WorkGraph.cpp
+        openmp/TestOpenMP_UniqueToken.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+    TRIBITS_ADD_EXECUTABLE_AND_TEST(
+      UnitTest_OpenMPInterOp
+      SOURCES
+        UnitTestMain.cpp
+        openmp/TestOpenMP_InterOp.cpp
+      COMM serial mpi
+      NUM_MPI_PROCS 1
+      FAIL_REGULAR_EXPRESSION "  FAILED  "
+      TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+    )
+  ENDIF()
+ENDIF()
+
+IF(Kokkos_ENABLE_HPX)
   TRIBITS_ADD_EXECUTABLE_AND_TEST(
-    UnitTest_OpenMP
+    UnitTest_HPX
     SOURCES
       UnitTestMainInit.cpp
-      openmp/TestOpenMP_AtomicOperations_int.cpp
-      openmp/TestOpenMP_AtomicOperations_unsignedint.cpp
-      openmp/TestOpenMP_AtomicOperations_longint.cpp
-      openmp/TestOpenMP_AtomicOperations_unsignedlongint.cpp
-      openmp/TestOpenMP_AtomicOperations_longlongint.cpp
-      openmp/TestOpenMP_AtomicOperations_double.cpp
-      openmp/TestOpenMP_AtomicOperations_float.cpp
-      openmp/TestOpenMP_AtomicViews.cpp
-      openmp/TestOpenMP_Atomics.cpp
-      openmp/TestOpenMP_Complex.cpp
-      openmp/TestOpenMP_Init.cpp
-      openmp/TestOpenMP_MDRange_a.cpp
-      openmp/TestOpenMP_MDRange_b.cpp
-      openmp/TestOpenMP_MDRange_c.cpp
-      openmp/TestOpenMP_MDRange_d.cpp
-      openmp/TestOpenMP_MDRange_e.cpp
-      openmp/TestOpenMP_Other.cpp
-      openmp/TestOpenMP_RangePolicy.cpp
-      openmp/TestOpenMP_Reductions.cpp
-      openmp/TestOpenMP_Reducers_a.cpp
-      openmp/TestOpenMP_Reducers_b.cpp
-      openmp/TestOpenMP_Reducers_c.cpp
-      openmp/TestOpenMP_Reducers_d.cpp
-      openmp/TestOpenMP_Scan.cpp
-      openmp/TestOpenMP_SharedAlloc.cpp
-      openmp/TestOpenMP_SubView_a.cpp
-      openmp/TestOpenMP_SubView_b.cpp
-      openmp/TestOpenMP_SubView_c01.cpp
-      openmp/TestOpenMP_SubView_c02.cpp
-      openmp/TestOpenMP_SubView_c03.cpp
-      openmp/TestOpenMP_SubView_c04.cpp
-      openmp/TestOpenMP_SubView_c05.cpp
-      openmp/TestOpenMP_SubView_c06.cpp
-      openmp/TestOpenMP_SubView_c07.cpp
-      openmp/TestOpenMP_SubView_c08.cpp
-      openmp/TestOpenMP_SubView_c09.cpp
-      openmp/TestOpenMP_SubView_c10.cpp
-      openmp/TestOpenMP_SubView_c11.cpp
-      openmp/TestOpenMP_SubView_c12.cpp
-      openmp/TestOpenMP_SubView_c13.cpp
-      openmp/TestOpenMP_Task.cpp
-      openmp/TestOpenMP_Team.cpp
-      openmp/TestOpenMP_TeamReductionScan.cpp
-      openmp/TestOpenMP_ViewAPI_a.cpp
-      openmp/TestOpenMP_ViewAPI_b.cpp
-      openmp/TestOpenMP_ViewAPI_c.cpp
-      openmp/TestOpenMP_ViewAPI_d.cpp
-      openmp/TestOpenMP_ViewAPI_e.cpp
-      openmp/TestOpenMP_ViewMapping_a.cpp
-      openmp/TestOpenMP_ViewMapping_b.cpp
-      openmp/TestOpenMP_ViewMapping_subview.cpp
-      openmp/TestOpenMP_ViewOfClass.cpp
-      openmp/TestOpenMP_Crs.cpp
-      openmp/TestOpenMP_WorkGraph.cpp
-      openmp/TestOpenMP_UniqueToken.cpp
+      hpx/TestHPX_AtomicOperations_int.cpp
+      hpx/TestHPX_AtomicOperations_unsignedint.cpp
+      hpx/TestHPX_AtomicOperations_longint.cpp
+      hpx/TestHPX_AtomicOperations_unsignedlongint.cpp
+      hpx/TestHPX_AtomicOperations_longlongint.cpp
+      hpx/TestHPX_AtomicOperations_double.cpp
+      hpx/TestHPX_AtomicOperations_float.cpp
+      hpx/TestHPX_AtomicViews.cpp
+      hpx/TestHPX_Atomics.cpp
+      hpx/TestHPX_Complex.cpp
+      hpx/TestHPX_Init.cpp
+      hpx/TestHPX_MDRange_a.cpp
+      hpx/TestHPX_MDRange_b.cpp
+      hpx/TestHPX_MDRange_c.cpp
+      hpx/TestHPX_MDRange_d.cpp
+      hpx/TestHPX_MDRange_e.cpp
+      hpx/TestHPX_Other.cpp
+      hpx/TestHPX_RangePolicy.cpp
+      hpx/TestHPX_Reductions.cpp
+      hpx/TestHPX_Reducers_a.cpp
+      hpx/TestHPX_Reducers_b.cpp
+      hpx/TestHPX_Reducers_c.cpp
+      hpx/TestHPX_Reducers_d.cpp
+      hpx/TestHPX_Scan.cpp
+      hpx/TestHPX_SharedAlloc.cpp
+      hpx/TestHPX_SubView_a.cpp
+      hpx/TestHPX_SubView_b.cpp
+      hpx/TestHPX_SubView_c01.cpp
+      hpx/TestHPX_SubView_c02.cpp
+      hpx/TestHPX_SubView_c03.cpp
+      hpx/TestHPX_SubView_c04.cpp
+      hpx/TestHPX_SubView_c05.cpp
+      hpx/TestHPX_SubView_c06.cpp
+      hpx/TestHPX_SubView_c07.cpp
+      hpx/TestHPX_SubView_c08.cpp
+      hpx/TestHPX_SubView_c09.cpp
+      hpx/TestHPX_SubView_c10.cpp
+      hpx/TestHPX_SubView_c11.cpp
+      hpx/TestHPX_SubView_c12.cpp
+      hpx/TestHPX_SubView_c13.cpp
+      hpx/TestHPX_Task.cpp
+      hpx/TestHPX_Team.cpp
+      hpx/TestHPX_TeamReductionScan.cpp
+      hpx/TestHPX_ViewAPI_a.cpp
+      hpx/TestHPX_ViewAPI_b.cpp
+      hpx/TestHPX_ViewAPI_c.cpp
+      hpx/TestHPX_ViewAPI_d.cpp
+      hpx/TestHPX_ViewAPI_e.cpp
+      hpx/TestHPX_ViewMapping_a.cpp
+      hpx/TestHPX_ViewMapping_b.cpp
+      hpx/TestHPX_ViewMapping_subview.cpp
+      hpx/TestHPX_ViewOfClass.cpp
+      hpx/TestHPX_Crs.cpp
+      hpx/TestHPX_WorkGraph.cpp
+      hpx/TestHPX_UniqueToken.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
     TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
   )
   TRIBITS_ADD_EXECUTABLE_AND_TEST(
-    UnitTest_OpenMPInterOp
+    UnitTest_HPXInterOp
     SOURCES
       UnitTestMain.cpp
-      openmp/TestOpenMP_InterOp.cpp
+      hpx/TestHPX_InterOp.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
@@ -310,6 +697,8 @@ IF(Kokkos_ENABLE_Cuda)
       cuda/TestCuda_AtomicOperations_longlongint.cpp
       cuda/TestCuda_AtomicOperations_double.cpp
       cuda/TestCuda_AtomicOperations_float.cpp
+      cuda/TestCuda_AtomicOperations_complexdouble.cpp
+      cuda/TestCuda_AtomicOperations_complexfloat.cpp
       cuda/TestCuda_AtomicViews.cpp
       cuda/TestCuda_Atomics.cpp
       cuda/TestCuda_Complex.cpp
@@ -366,10 +755,20 @@ IF(Kokkos_ENABLE_Cuda)
     TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
   )
   TRIBITS_ADD_EXECUTABLE_AND_TEST(
-    UnitTest_CudaInterOp
+    UnitTest_CudaInterOpInit
     SOURCES
       UnitTestMain.cpp
-      cuda/TestCuda_InterOp.cpp
+      cuda/TestCuda_InterOp_Init.cpp
+    COMM serial mpi
+    NUM_MPI_PROCS 1
+    FAIL_REGULAR_EXPRESSION "  FAILED  "
+    TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
+  )
+  TRIBITS_ADD_EXECUTABLE_AND_TEST(
+    UnitTest_CudaInterOpStreams
+    SOURCES
+      UnitTestMain.cpp
+      cuda/TestCuda_InterOp_Streams.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
@@ -456,3 +855,40 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST(
   FAIL_REGULAR_EXPRESSION "  FAILED  "
     TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
 )
+
+#
+# Compile-only tests
+#
+FUNCTION(KOKKOS_ADD_COMPILE_TEST TEST_NAME)
+
+  SET(options LINK_KOKKOS)
+  SET(oneValueArgs)
+  SET(multiValueArgs)
+
+  CMAKE_PARSE_ARGUMENTS(PARSE "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN})
+
+  IF(PARSE_LINK_KOKKOS)
+    SET(libs ${TEST_LINK_TARGETS})
+  ELSE()
+    SET(libs)
+  ENDIF()
+
+  TRIBITS_ADD_EXECUTABLE(
+    ${TEST_NAME}
+    TESTONLY
+    COMM serial
+    TESTONLYLIBS ${libs}
+    ${PARSE_UNPARSED_ARGUMENTS}
+  )
+
+  target_compile_options(
+    ${PACKAGE_NAME}_${TEST_NAME}
+    PUBLIC $<$<COMPILE_LANGUAGE:CXX>:${KOKKOS_CXX_FLAGS}>
+  )
+  target_link_libraries(
+    ${PACKAGE_NAME}_${TEST_NAME}
+    PUBLIC ${KOKKOS_LD_FLAGS}
+  )
+
+ENDFUNCTION()
+
diff --git a/lib/kokkos/core/unit_test/Makefile b/lib/kokkos/core/unit_test/Makefile
index 72832271c8..5a69213108 100644
--- a/lib/kokkos/core/unit_test/Makefile
+++ b/lib/kokkos/core/unit_test/Makefile
@@ -9,6 +9,7 @@ vpath %.cpp ${KOKKOS_PATH}/core/unit_test/threads
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmp
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmptarget
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/qthreads
+vpath %.cpp ${KOKKOS_PATH}/core/unit_test/hpx
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/cuda
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/rocm
 
@@ -38,253 +39,310 @@ TEST_TARGETS =
 TARGETS =
 
 ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
-	OBJ_CUDA = UnitTestMainInit.o gtest-all.o
-	OBJ_CUDA += TestCuda_Init.o
-	OBJ_CUDA += TestCuda_SharedAlloc.o TestCudaUVM_SharedAlloc.o TestCudaHostPinned_SharedAlloc.o
-	OBJ_CUDA += TestCuda_RangePolicy.o
-	OBJ_CUDA += TestCuda_ViewAPI_a.o TestCuda_ViewAPI_b.o TestCuda_ViewAPI_c.o TestCuda_ViewAPI_d.o TestCuda_ViewAPI_e.o
-	OBJ_CUDA += TestCuda_ViewMapping_a.o TestCuda_ViewMapping_b.o TestCuda_ViewMapping_subview.o TestCuda_ViewLayoutStrideAssignment.o
-	OBJ_CUDA += TestCudaUVM_ViewCopy.o TestCudaUVM_ViewAPI_a.o TestCudaUVM_ViewAPI_b.o TestCudaUVM_ViewAPI_c.o TestCudaUVM_ViewAPI_d.o TestCudaUVM_ViewAPI_e.o
-	OBJ_CUDA += TestCudaUVM_ViewMapping_a.o TestCudaUVM_ViewMapping_b.o TestCudaUVM_ViewMapping_subview.o
-	OBJ_CUDA += TestCudaHostPinned_ViewCopy.o TestCudaHostPinned_ViewAPI_a.o TestCudaHostPinned_ViewAPI_b.o TestCudaHostPinned_ViewAPI_c.o TestCudaHostPinned_ViewAPI_d.o TestCudaHostPinned_ViewAPI_e.o
-	OBJ_CUDA += TestCudaHostPinned_ViewMapping_a.o TestCudaHostPinned_ViewMapping_b.o TestCudaHostPinned_ViewMapping_subview.o
-	OBJ_CUDA += TestCuda_View_64bit.o
-	OBJ_CUDA += TestCuda_ViewOfClass.o
-	OBJ_CUDA += TestCuda_SubView_a.o TestCuda_SubView_b.o
-	OBJ_CUDA += TestCuda_SubView_c01.o TestCuda_SubView_c02.o TestCuda_SubView_c03.o
-	OBJ_CUDA += TestCuda_SubView_c04.o TestCuda_SubView_c05.o TestCuda_SubView_c06.o
-	OBJ_CUDA += TestCuda_SubView_c07.o TestCuda_SubView_c08.o TestCuda_SubView_c09.o
-	OBJ_CUDA += TestCuda_SubView_c10.o TestCuda_SubView_c11.o TestCuda_SubView_c12.o
-	OBJ_CUDA += TestCuda_SubView_c13.o
-	OBJ_CUDA += TestCuda_Reductions.o TestCuda_Scan.o
-	OBJ_CUDA += TestCuda_Reductions_DeviceView.o
-	OBJ_CUDA += TestCuda_Reducers_a.o TestCuda_Reducers_b.o TestCuda_Reducers_c.o TestCuda_Reducers_d.o
-	OBJ_CUDA += TestCuda_Complex.o
-	OBJ_CUDA += TestCuda_AtomicOperations_int.o TestCuda_AtomicOperations_unsignedint.o TestCuda_AtomicOperations_longint.o 
-	OBJ_CUDA += TestCuda_AtomicOperations_unsignedlongint.o TestCuda_AtomicOperations_longlongint.o TestCuda_AtomicOperations_double.o TestCuda_AtomicOperations_float.o
-	OBJ_CUDA += TestCuda_AtomicViews.o TestCuda_Atomics.o
-	OBJ_CUDA += TestCuda_Team.o TestCuda_TeamScratch.o
-	OBJ_CUDA += TestCuda_TeamReductionScan.o TestCuda_TeamTeamSize.o
-	OBJ_CUDA += TestCuda_Other.o
-	OBJ_CUDA += TestCuda_MDRange_a.o TestCuda_MDRange_b.o TestCuda_MDRange_c.o TestCuda_MDRange_d.o TestCuda_MDRange_e.o
-	OBJ_CUDA += TestCuda_Crs.o
-	OBJ_CUDA += TestCuda_Task.o TestCuda_WorkGraph.o
-	OBJ_CUDA += TestCuda_Spaces.o
-	OBJ_CUDA += TestCuda_UniqueToken.o
-	
-	TARGETS += KokkosCore_UnitTest_Cuda
-    TARGETS += KokkosCore_UnitTest_CudaInterOp
-	TEST_TARGETS += test-cuda
+    OBJ_CUDA = UnitTestMainInit.o gtest-all.o
+    OBJ_CUDA += TestCuda_Init.o
+    OBJ_CUDA += TestCuda_SharedAlloc.o TestCudaUVM_SharedAlloc.o TestCudaHostPinned_SharedAlloc.o
+    OBJ_CUDA += TestCuda_RangePolicy.o
+    OBJ_CUDA += TestCuda_ViewAPI_a.o TestCuda_ViewAPI_b.o TestCuda_ViewAPI_c.o TestCuda_ViewAPI_d.o TestCuda_ViewAPI_e.o
+    OBJ_CUDA += TestCuda_DeepCopyAlignment.o
+    OBJ_CUDA += TestCuda_ViewMapping_a.o TestCuda_ViewMapping_b.o TestCuda_ViewMapping_subview.o TestCuda_ViewLayoutStrideAssignment.o
+    OBJ_CUDA += TestCudaUVM_ViewCopy.o TestCudaUVM_ViewAPI_a.o TestCudaUVM_ViewAPI_b.o TestCudaUVM_ViewAPI_c.o TestCudaUVM_ViewAPI_d.o TestCudaUVM_ViewAPI_e.o
+    OBJ_CUDA += TestCudaUVM_ViewMapping_a.o TestCudaUVM_ViewMapping_b.o TestCudaUVM_ViewMapping_subview.o
+    OBJ_CUDA += TestCudaHostPinned_ViewCopy.o TestCudaHostPinned_ViewAPI_a.o TestCudaHostPinned_ViewAPI_b.o TestCudaHostPinned_ViewAPI_c.o TestCudaHostPinned_ViewAPI_d.o TestCudaHostPinned_ViewAPI_e.o
+    OBJ_CUDA += TestCudaHostPinned_ViewMapping_a.o TestCudaHostPinned_ViewMapping_b.o TestCudaHostPinned_ViewMapping_subview.o
+    OBJ_CUDA += TestCuda_View_64bit.o
+    OBJ_CUDA += TestCuda_ViewOfClass.o
+    OBJ_CUDA += TestCuda_SubView_a.o TestCuda_SubView_b.o
+    OBJ_CUDA += TestCuda_SubView_c01.o TestCuda_SubView_c02.o TestCuda_SubView_c03.o
+    OBJ_CUDA += TestCuda_SubView_c04.o TestCuda_SubView_c05.o TestCuda_SubView_c06.o
+    OBJ_CUDA += TestCuda_SubView_c07.o TestCuda_SubView_c08.o TestCuda_SubView_c09.o
+    OBJ_CUDA += TestCuda_SubView_c10.o TestCuda_SubView_c11.o TestCuda_SubView_c12.o
+    OBJ_CUDA += TestCuda_SubView_c13.o
+    OBJ_CUDA += TestCuda_Reductions.o TestCuda_Scan.o
+    OBJ_CUDA += TestCuda_Reductions_DeviceView.o
+    OBJ_CUDA += TestCuda_Reducers_a.o TestCuda_Reducers_b.o TestCuda_Reducers_c.o TestCuda_Reducers_d.o
+    OBJ_CUDA += TestCuda_Complex.o
+    OBJ_CUDA += TestCuda_AtomicOperations_int.o TestCuda_AtomicOperations_unsignedint.o TestCuda_AtomicOperations_longint.o
+    OBJ_CUDA += TestCuda_AtomicOperations_unsignedlongint.o TestCuda_AtomicOperations_longlongint.o TestCuda_AtomicOperations_double.o TestCuda_AtomicOperations_float.o
+    OBJ_CUDA += TestCuda_AtomicOperations_complexfloat.o TestCuda_AtomicOperations_complexdouble.o
+    OBJ_CUDA += TestCuda_AtomicViews.o TestCuda_Atomics.o
+    OBJ_CUDA += TestCuda_Team.o TestCuda_TeamScratch.o
+    OBJ_CUDA += TestCuda_TeamReductionScan.o TestCuda_TeamTeamSize.o
+    OBJ_CUDA += TestCuda_TeamVectorRange.o
+    OBJ_CUDA += TestCuda_Other.o
+    OBJ_CUDA += TestCuda_MDRange_a.o TestCuda_MDRange_b.o TestCuda_MDRange_c.o TestCuda_MDRange_d.o TestCuda_MDRange_e.o
+    OBJ_CUDA += TestCuda_Crs.o
+    OBJ_CUDA += TestCuda_Task.o TestCuda_WorkGraph.o
+    OBJ_CUDA += TestCuda_Spaces.o
+    OBJ_CUDA += TestCuda_UniqueToken.o
+    OBJ_CUDA += TestCuda_LocalDeepCopy.o
+
+    TARGETS += KokkosCore_UnitTest_Cuda
+    TARGETS += KokkosCore_UnitTest_CudaInterOpInit
+    TARGETS += KokkosCore_UnitTest_CudaInterOpStreams
+    TEST_TARGETS += test-cuda
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1)
-        OBJ_ROCM = UnitTestMainInit.o gtest-all.o
-        OBJ_ROCM += TestROCm_Init.o
-        OBJ_ROCM += TestROCm_Complex.o
-        OBJ_ROCM += TestROCm_RangePolicy.o
-	OBJ_ROCM += TestROCm_AtomicOperations_int.o TestROCm_AtomicOperations_unsignedint.o TestROCm_AtomicOperations_longint.o 
-	OBJ_ROCM += TestROCm_AtomicOperations_unsignedlongint.o TestROCm_AtomicOperations_longlongint.o TestROCm_AtomicOperations_double.o TestROCm_AtomicOperations_float.o
-        OBJ_ROCM += TestROCm_Atomics.o
-        OBJ_ROCM += TestROCm_AtomicViews.o
-        OBJ_ROCM += TestROCm_Other.o
-        OBJ_ROCM += TestROCm_MDRange_a.o TestROCm_MDRange_b.o TestROCm_MDRange_c.o TestROCm_MDRange_d.o TestROCm_MDRange_e.o
-        OBJ_ROCM += TestROCm_MDRangeReduce_a.o TestROCm_MDRangeReduce_b.o TestROCm_MDRangeReduce_c.o TestROCm_MDRangeReduce_d.o TestROCm_MDRangeReduce_e.o
-	OBJ_ROCM += TestROCm_Reductions.o
-	OBJ_ROCM += TestROCm_Reducers_a.o TestROCm_Reducers_b.o TestROCm_Reducers_c.o TestROCm_Reducers_d.o
-        OBJ_ROCM += TestROCm_Scan.o
-        OBJ_ROCM += TestROCm_SharedAlloc.o
-        OBJ_ROCM += TestROCm_SubView_a.o
-        OBJ_ROCM += TestROCm_SubView_b.o
-        OBJ_ROCM += TestROCm_SubView_c01.o
-        OBJ_ROCM += TestROCm_SubView_c02.o
-        OBJ_ROCM += TestROCm_SubView_c03.o
-        OBJ_ROCM += TestROCm_SubView_c04.o
-        OBJ_ROCM += TestROCm_SubView_c05.o
-        OBJ_ROCM += TestROCm_SubView_c06.o
-        OBJ_ROCM += TestROCm_SubView_c07.o
-        OBJ_ROCM += TestROCm_SubView_c08.o
-        OBJ_ROCM += TestROCm_SubView_c09.o
-        OBJ_ROCM += TestROCm_SubView_c10.o
-        OBJ_ROCM += TestROCm_SubView_c11.o
-        OBJ_ROCM += TestROCm_SubView_c12.o
-        OBJ_ROCM += TestROCm_SubView_c13.o
-        OBJ_ROCM += TestROCm_Team.o
-        OBJ_ROCM += TestROCm_TeamReductionScan.o
-        OBJ_ROCM += TestROCm_TeamScratch.o TestROCm_TeamTeamSize.o
-        OBJ_ROCM += TestROCm_ViewAPI_a.o TestROCm_ViewAPI_b.o TestROCm_ViewAPI_c.o TestROCm_ViewAPI_d.o TestROCm_ViewAPI_e.o
-        OBJ_ROCM += TestROCm_ViewMapping_a.o
-        OBJ_ROCM += TestROCm_ViewMapping_b.o
-        OBJ_ROCM += TestROCm_ViewMapping_subview.o
-        OBJ_ROCM += TestROCmHostPinned_ViewCopy.o TestROCmHostPinned_ViewAPI_a.o TestROCmHostPinned_ViewAPI_b.o TestROCmHostPinned_ViewAPI_c.o TestROCmHostPinned_ViewAPI_d.o TestROCmHostPinned_ViewAPI_e.o
-        OBJ_ROCM += TestROCmHostPinned_View_64bit.o
-        OBJ_ROCM += TestROCmHostPinned_ViewMapping_a.o 
-        OBJ_ROCM += TestROCmHostPinned_ViewMapping_b.o 
-        OBJ_ROCM += TestROCmHostPinned_ViewMapping_subview.o
-        OBJ_ROCM += TestROCm_ViewOfClass.o
-        OBJ_ROCM += TestROCm_Spaces.o
-        OBJ_ROCM += TestROCm_Crs.o
-     
-        TARGETS += KokkosCore_UnitTest_ROCm
-        TEST_TARGETS += test-rocm
+    OBJ_ROCM = UnitTestMainInit.o gtest-all.o
+    OBJ_ROCM += TestROCm_Init.o
+    OBJ_ROCM += TestROCm_Complex.o
+    OBJ_ROCM += TestROCm_RangePolicy.o
+    OBJ_ROCM += TestROCm_AtomicOperations_int.o TestROCm_AtomicOperations_unsignedint.o TestROCm_AtomicOperations_longint.o
+    OBJ_ROCM += TestROCm_AtomicOperations_unsignedlongint.o TestROCm_AtomicOperations_longlongint.o TestROCm_AtomicOperations_double.o TestROCm_AtomicOperations_float.o
+    OBJ_ROCM += TestROCm_Atomics.o
+    OBJ_ROCM += TestROCm_AtomicViews.o
+    OBJ_ROCM += TestROCm_Other.o
+    OBJ_ROCM += TestROCm_MDRange_a.o TestROCm_MDRange_b.o TestROCm_MDRange_c.o TestROCm_MDRange_d.o TestROCm_MDRange_e.o
+    OBJ_ROCM += TestROCm_MDRangeReduce_a.o TestROCm_MDRangeReduce_b.o TestROCm_MDRangeReduce_c.o TestROCm_MDRangeReduce_d.o TestROCm_MDRangeReduce_e.o
+    OBJ_ROCM += TestROCm_Reductions.o
+    OBJ_ROCM += TestROCm_Reducers_a.o TestROCm_Reducers_b.o TestROCm_Reducers_c.o TestROCm_Reducers_d.o
+    OBJ_ROCM += TestROCm_Scan.o
+    OBJ_ROCM += TestROCm_SharedAlloc.o
+    OBJ_ROCM += TestROCm_SubView_a.o
+    OBJ_ROCM += TestROCm_SubView_b.o
+    OBJ_ROCM += TestROCm_SubView_c01.o
+    OBJ_ROCM += TestROCm_SubView_c02.o
+    OBJ_ROCM += TestROCm_SubView_c03.o
+    OBJ_ROCM += TestROCm_SubView_c04.o
+    OBJ_ROCM += TestROCm_SubView_c05.o
+    OBJ_ROCM += TestROCm_SubView_c06.o
+    OBJ_ROCM += TestROCm_SubView_c07.o
+    OBJ_ROCM += TestROCm_SubView_c08.o
+    OBJ_ROCM += TestROCm_SubView_c09.o
+    OBJ_ROCM += TestROCm_SubView_c10.o
+    OBJ_ROCM += TestROCm_SubView_c11.o
+    OBJ_ROCM += TestROCm_SubView_c12.o
+    OBJ_ROCM += TestROCm_SubView_c13.o
+    OBJ_ROCM += TestROCm_Team.o
+    OBJ_ROCM += TestROCm_TeamReductionScan.o
+    OBJ_ROCM += TestROCm_TeamScratch.o TestROCm_TeamTeamSize.o
+    OBJ_ROCM += TestROCm_ViewAPI_a.o TestROCm_ViewAPI_b.o TestROCm_ViewAPI_c.o TestROCm_ViewAPI_d.o TestROCm_ViewAPI_e.o
+    OBJ_ROCM += TestROCm_DeepCopyAlignment.o
+    OBJ_ROCM += TestROCm_ViewMapping_a.o
+    OBJ_ROCM += TestROCm_ViewMapping_b.o
+    OBJ_ROCM += TestROCm_ViewMapping_subview.o
+    OBJ_ROCM += TestROCmHostPinned_ViewCopy.o TestROCmHostPinned_ViewAPI_a.o TestROCmHostPinned_ViewAPI_b.o TestROCmHostPinned_ViewAPI_c.o TestROCmHostPinned_ViewAPI_d.o TestROCmHostPinned_ViewAPI_e.o
+    OBJ_ROCM += TestROCmHostPinned_View_64bit.o
+    OBJ_ROCM += TestROCmHostPinned_ViewMapping_a.o
+    OBJ_ROCM += TestROCmHostPinned_ViewMapping_b.o
+    OBJ_ROCM += TestROCmHostPinned_ViewMapping_subview.o
+    OBJ_ROCM += TestROCm_ViewOfClass.o
+    OBJ_ROCM += TestROCm_Spaces.o
+    OBJ_ROCM += TestROCm_Crs.o
+
+    TARGETS += KokkosCore_UnitTest_ROCm
+    TEST_TARGETS += test-rocm
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1)
-
-	OBJ_THREADS = UnitTestMainInit.o gtest-all.o
-	OBJ_THREADS += TestThreads_Init.o
-	OBJ_THREADS += TestThreads_SharedAlloc.o
-	OBJ_THREADS += TestThreads_RangePolicy.o
+    OBJ_THREADS = UnitTestMainInit.o gtest-all.o
+    OBJ_THREADS += TestThreads_Init.o
+    OBJ_THREADS += TestThreads_SharedAlloc.o
+    OBJ_THREADS += TestThreads_RangePolicy.o
     OBJ_THREADS += TestThreads_View_64bit.o
-	OBJ_THREADS += TestThreads_ViewAPI_a.o TestThreads_ViewAPI_b.o TestThreads_ViewAPI_c.o TestThreads_ViewAPI_d.o TestThreads_ViewAPI_e.o
-	OBJ_THREADS += TestThreads_ViewMapping_a.o TestThreads_ViewMapping_b.o TestThreads_ViewMapping_subview.o TestThreads_ViewLayoutStrideAssignment.o
-	OBJ_THREADS += TestThreads_ViewOfClass.o
-	OBJ_THREADS += TestThreads_SubView_a.o TestThreads_SubView_b.o
-	OBJ_THREADS += TestThreads_SubView_c01.o TestThreads_SubView_c02.o TestThreads_SubView_c03.o
-	OBJ_THREADS += TestThreads_SubView_c04.o TestThreads_SubView_c05.o TestThreads_SubView_c06.o
-	OBJ_THREADS += TestThreads_SubView_c07.o TestThreads_SubView_c08.o TestThreads_SubView_c09.o
-	OBJ_THREADS += TestThreads_SubView_c10.o TestThreads_SubView_c11.o TestThreads_SubView_c12.o
-	OBJ_THREADS += TestThreads_Reductions.o TestThreads_Scan.o
-	OBJ_THREADS += TestThreads_Reductions_DeviceView.o
-	OBJ_THREADS += TestThreads_Reducers_a.o TestThreads_Reducers_b.o TestThreads_Reducers_c.o TestThreads_Reducers_d.o
-	OBJ_THREADS += TestThreads_Complex.o
-	OBJ_THREADS += TestThreads_AtomicOperations_int.o TestThreads_AtomicOperations_unsignedint.o TestThreads_AtomicOperations_longint.o 
-	OBJ_THREADS += TestThreads_AtomicOperations_unsignedlongint.o TestThreads_AtomicOperations_longlongint.o TestThreads_AtomicOperations_double.o TestThreads_AtomicOperations_float.o
-	OBJ_THREADS += TestThreads_AtomicViews.o TestThreads_Atomics.o
-	OBJ_THREADS += TestThreads_Team.o TestThreads_TeamScratch.o TestThreads_TeamTeamSize.o
-	OBJ_THREADS += TestThreads_TeamReductionScan.o
-	OBJ_THREADS += TestThreads_Other.o
-	OBJ_THREADS += TestThreads_MDRange_a.o TestThreads_MDRange_b.o TestThreads_MDRange_c.o TestThreads_MDRange_d.o TestThreads_MDRange_e.o
+    OBJ_THREADS += TestThreads_ViewAPI_a.o TestThreads_ViewAPI_b.o TestThreads_ViewAPI_c.o TestThreads_ViewAPI_d.o TestThreads_ViewAPI_e.o
+    OBJ_THREADS += TestThreads_DeepCopyAlignment.o
+    OBJ_THREADS += TestThreads_ViewMapping_a.o TestThreads_ViewMapping_b.o TestThreads_ViewMapping_subview.o TestThreads_ViewLayoutStrideAssignment.o
+    OBJ_THREADS += TestThreads_ViewOfClass.o
+    OBJ_THREADS += TestThreads_SubView_a.o TestThreads_SubView_b.o
+    OBJ_THREADS += TestThreads_SubView_c01.o TestThreads_SubView_c02.o TestThreads_SubView_c03.o
+    OBJ_THREADS += TestThreads_SubView_c04.o TestThreads_SubView_c05.o TestThreads_SubView_c06.o
+    OBJ_THREADS += TestThreads_SubView_c07.o TestThreads_SubView_c08.o TestThreads_SubView_c09.o
+    OBJ_THREADS += TestThreads_SubView_c10.o TestThreads_SubView_c11.o TestThreads_SubView_c12.o
+    OBJ_THREADS += TestThreads_Reductions.o TestThreads_Scan.o
+    OBJ_THREADS += TestThreads_Reductions_DeviceView.o
+    OBJ_THREADS += TestThreads_Reducers_a.o TestThreads_Reducers_b.o TestThreads_Reducers_c.o TestThreads_Reducers_d.o
+    OBJ_THREADS += TestThreads_Complex.o
+    OBJ_THREADS += TestThreads_AtomicOperations_int.o TestThreads_AtomicOperations_unsignedint.o TestThreads_AtomicOperations_longint.o
+    OBJ_THREADS += TestThreads_AtomicOperations_unsignedlongint.o TestThreads_AtomicOperations_longlongint.o TestThreads_AtomicOperations_double.o TestThreads_AtomicOperations_float.o
+    OBJ_THREADS += TestThreads_AtomicOperations_complexfloat.o TestThreads_AtomicOperations_complexdouble.o
+    OBJ_THREADS += TestThreads_AtomicViews.o TestThreads_Atomics.o
+    OBJ_THREADS += TestThreads_Team.o TestThreads_TeamScratch.o TestThreads_TeamTeamSize.o
+    OBJ_THREADS += TestThreads_TeamReductionScan.o
+    OBJ_THREADS += TestThreads_TeamVectorRange.o
+    OBJ_THREADS += TestThreads_Other.o
+    OBJ_THREADS += TestThreads_MDRange_a.o TestThreads_MDRange_b.o TestThreads_MDRange_c.o TestThreads_MDRange_d.o TestThreads_MDRange_e.o
+    OBJ_THREADS += TestThreads_LocalDeepCopy.o
 
-	TARGETS += KokkosCore_UnitTest_Threads
+    TARGETS += KokkosCore_UnitTest_Threads
 
-	TEST_TARGETS += test-threads
+    TEST_TARGETS += test-threads
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
-	OBJ_OPENMP = UnitTestMainInit.o gtest-all.o
-	OBJ_OPENMP += TestOpenMP_Init.o
-	OBJ_OPENMP += TestOpenMP_SharedAlloc.o
-	OBJ_OPENMP += TestOpenMP_RangePolicy.o
+    OBJ_OPENMP = UnitTestMainInit.o gtest-all.o
+    OBJ_OPENMP += TestOpenMP_Init.o
+    OBJ_OPENMP += TestOpenMP_SharedAlloc.o
+    OBJ_OPENMP += TestOpenMP_RangePolicy.o
     OBJ_OPENMP += TestOpenMP_View_64bit.o
-	OBJ_OPENMP += TestOpenMP_ViewAPI_a.o TestOpenMP_ViewAPI_b.o TestOpenMP_ViewAPI_c.o TestOpenMP_ViewAPI_d.o TestOpenMP_ViewAPI_e.o
-	OBJ_OPENMP += TestOpenMP_ViewMapping_a.o TestOpenMP_ViewMapping_b.o TestOpenMP_ViewMapping_subview.o TestOpenMP_ViewLayoutStrideAssignment.o
-	OBJ_OPENMP += TestOpenMP_ViewOfClass.o
-	OBJ_OPENMP += TestOpenMP_SubView_a.o TestOpenMP_SubView_b.o
-	OBJ_OPENMP += TestOpenMP_SubView_c01.o TestOpenMP_SubView_c02.o TestOpenMP_SubView_c03.o
-	OBJ_OPENMP += TestOpenMP_SubView_c04.o TestOpenMP_SubView_c05.o TestOpenMP_SubView_c06.o
-	OBJ_OPENMP += TestOpenMP_SubView_c07.o TestOpenMP_SubView_c08.o TestOpenMP_SubView_c09.o
-	OBJ_OPENMP += TestOpenMP_SubView_c10.o TestOpenMP_SubView_c11.o TestOpenMP_SubView_c12.o
-	OBJ_OPENMP += TestOpenMP_SubView_c13.o
-	OBJ_OPENMP += TestOpenMP_Reductions.o TestOpenMP_Scan.o
-	OBJ_OPENMP += TestOpenMP_Reductions_DeviceView.o
-	OBJ_OPENMP += TestOpenMP_Reducers_a.o TestOpenMP_Reducers_b.o TestOpenMP_Reducers_c.o TestOpenMP_Reducers_d.o
-	OBJ_OPENMP += TestOpenMP_Complex.o
-	OBJ_OPENMP += TestOpenMP_AtomicOperations_int.o TestOpenMP_AtomicOperations_unsignedint.o TestOpenMP_AtomicOperations_longint.o 
-	OBJ_OPENMP += TestOpenMP_AtomicOperations_unsignedlongint.o TestOpenMP_AtomicOperations_longlongint.o TestOpenMP_AtomicOperations_double.o TestOpenMP_AtomicOperations_float.o
-	OBJ_OPENMP += TestOpenMP_AtomicViews.o TestOpenMP_Atomics.o
-	OBJ_OPENMP += TestOpenMP_Team.o TestOpenMP_TeamScratch.o
-	OBJ_OPENMP += TestOpenMP_TeamReductionScan.o TestOpenMP_TeamTeamSize.o
-	OBJ_OPENMP += TestOpenMP_Other.o
-	OBJ_OPENMP += TestOpenMP_MDRange_a.o TestOpenMP_MDRange_b.o TestOpenMP_MDRange_c.o TestOpenMP_MDRange_d.o TestOpenMP_MDRange_e.o
-	OBJ_OPENMP += TestOpenMP_Crs.o
-	OBJ_OPENMP += TestOpenMP_Task.o TestOpenMP_WorkGraph.o
-	OBJ_OPENMP += TestOpenMP_UniqueToken.o
-	
-	TARGETS += KokkosCore_UnitTest_OpenMP
+    OBJ_OPENMP += TestOpenMP_ViewAPI_a.o TestOpenMP_ViewAPI_b.o TestOpenMP_ViewAPI_c.o TestOpenMP_ViewAPI_d.o TestOpenMP_ViewAPI_e.o
+    OBJ_OPENMP += TestOpenMP_DeepCopyAlignment.o
+    OBJ_OPENMP += TestOpenMP_ViewMapping_a.o TestOpenMP_ViewMapping_b.o TestOpenMP_ViewMapping_subview.o TestOpenMP_ViewLayoutStrideAssignment.o
+    OBJ_OPENMP += TestOpenMP_ViewOfClass.o
+    OBJ_OPENMP += TestOpenMP_SubView_a.o TestOpenMP_SubView_b.o
+    OBJ_OPENMP += TestOpenMP_SubView_c01.o TestOpenMP_SubView_c02.o TestOpenMP_SubView_c03.o
+    OBJ_OPENMP += TestOpenMP_SubView_c04.o TestOpenMP_SubView_c05.o TestOpenMP_SubView_c06.o
+    OBJ_OPENMP += TestOpenMP_SubView_c07.o TestOpenMP_SubView_c08.o TestOpenMP_SubView_c09.o
+    OBJ_OPENMP += TestOpenMP_SubView_c10.o TestOpenMP_SubView_c11.o TestOpenMP_SubView_c12.o
+    OBJ_OPENMP += TestOpenMP_SubView_c13.o
+    OBJ_OPENMP += TestOpenMP_Reductions.o TestOpenMP_Scan.o
+    OBJ_OPENMP += TestOpenMP_Reductions_DeviceView.o
+    OBJ_OPENMP += TestOpenMP_Reducers_a.o TestOpenMP_Reducers_b.o TestOpenMP_Reducers_c.o TestOpenMP_Reducers_d.o
+    OBJ_OPENMP += TestOpenMP_Complex.o
+    OBJ_OPENMP += TestOpenMP_AtomicOperations_int.o TestOpenMP_AtomicOperations_unsignedint.o TestOpenMP_AtomicOperations_longint.o
+    OBJ_OPENMP += TestOpenMP_AtomicOperations_unsignedlongint.o TestOpenMP_AtomicOperations_longlongint.o TestOpenMP_AtomicOperations_double.o TestOpenMP_AtomicOperations_float.o
+    OBJ_OPENMP += TestOpenMP_AtomicOperations_complexfloat.o TestOpenMP_AtomicOperations_complexdouble.o
+    OBJ_OPENMP += TestOpenMP_AtomicViews.o TestOpenMP_Atomics.o
+    OBJ_OPENMP += TestOpenMP_Team.o TestOpenMP_TeamScratch.o
+    OBJ_OPENMP += TestOpenMP_TeamReductionScan.o TestOpenMP_TeamTeamSize.o
+    OBJ_OPENMP += TestOpenMP_TeamVectorRange.o
+    OBJ_OPENMP += TestOpenMP_Other.o
+    OBJ_OPENMP += TestOpenMP_MDRange_a.o TestOpenMP_MDRange_b.o TestOpenMP_MDRange_c.o TestOpenMP_MDRange_d.o TestOpenMP_MDRange_e.o
+    OBJ_OPENMP += TestOpenMP_Crs.o
+    OBJ_OPENMP += TestOpenMP_Task.o TestOpenMP_WorkGraph.o
+    OBJ_OPENMP += TestOpenMP_UniqueToken.o
+    OBJ_OPENMP += TestOpenMP_LocalDeepCopy.o
+
+    TARGETS += KokkosCore_UnitTest_OpenMP
     TARGETS += KokkosCore_UnitTest_OpenMPInterOp
 
-	TEST_TARGETS += test-openmp
+    TEST_TARGETS += test-openmp
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
-	OBJ_OPENMPTARGET = UnitTestMainInit.o gtest-all.o
-	OBJ_OPENMPTARGET += TestOpenMPTarget_Init.o
-	#OBJ_OPENMPTARGET += TestOpenMPTarget_SharedAlloc.o
-	OBJ_OPENMPTARGET += TestOpenMPTarget_RangePolicy.o
-	OBJ_OPENMPTARGET += TestOpenMPTarget_ViewAPI_a.o TestOpenMPTarget_ViewAPI_b.o TestOpenMPTarget_ViewAPI_c.o TestOpenMPTarget_ViewAPI_d.o TestOpenMPTarget_ViewAPI_e.o #Some commented out code
-	OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_a.o 
-    OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_b.o 
+    OBJ_OPENMPTARGET = UnitTestMainInit.o gtest-all.o
+    OBJ_OPENMPTARGET += TestOpenMPTarget_Init.o
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_SharedAlloc.o
+    OBJ_OPENMPTARGET += TestOpenMPTarget_RangePolicy.o
+    OBJ_OPENMPTARGET += TestOpenMPTarget_ViewAPI_a.o TestOpenMPTarget_ViewAPI_b.o TestOpenMPTarget_ViewAPI_c.o TestOpenMPTarget_ViewAPI_d.o TestOpenMPTarget_ViewAPI_e.o #Some commented out code
+    OBJ_OPENMPTARGET += TestOpenMPTarget_DeepCopyAlignment.o
+    OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_a.o
+    OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_b.o
     OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_subview.o
-	#OBJ_OPENMPTARGET += TestOpenMPTarget_ViewOfClass.o
-	OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_a.o TestOpenMPTarget_SubView_b.o
-	#The following subview tests need something like UVM:
-        #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c01.o TestOpenMPTarget_SubView_c02.o TestOpenMPTarget_SubView_c03.o
-	#OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c04.o TestOpenMPTarget_SubView_c05.o TestOpenMPTarget_SubView_c06.o
-	#OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c07.o TestOpenMPTarget_SubView_c08.o TestOpenMPTarget_SubView_c09.o
-	#OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c10.o TestOpenMPTarget_SubView_c11.o TestOpenMPTarget_SubView_c12.o
-	#OBJ_OPENMPTARGET += TestOpenMPTarget_Reductions.o # Need custom reductions
-	#OBJ_OPENMPTARGET += TestOpenMPTarget_Reducers_a.o TestOpenMPTarget_Reducers_b.o TestOpenMPTarget_Reducers_c.o TestOpenMPTarget_Reducers_d.o
-        #OBJ_OPENMPTARGET += TestOpenMPTarget_Scan.o
-	OBJ_OPENMPTARGET += TestOpenMPTarget_Complex.o
-	OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_int.o TestOpenMPTarget_AtomicOperations_unsignedint.o TestOpenMPTarget_AtomicOperations_longint.o 
-	OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_unsignedlongint.o TestOpenMPTarget_AtomicOperations_longlongint.o TestOpenMPTarget_AtomicOperations_double.o TestOpenMPTarget_AtomicOperations_float.o
-        OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicViews.o 
-        OBJ_OPENMPTARGET += TestOpenMPTarget_Atomics.o # Commented Out Arbitrary Type Atomics
-	#OBJ_OPENMPTARGET += TestOpenMPTarget_Team.o # There is still a static function in this
-        #OBJ_OPENMPTARGET += TestOpenMPTarget_TeamScratch.o
-	#OBJ_OPENMPTARGET += TestOpenMPTarget_TeamReductionScan.o
-	#OBJ_OPENMPTARGET += TestOpenMPTarget_Other.o
-	#OBJ_OPENMPTARGET += TestOpenMPTarget_MDRange_a.o TestOpenMPTarget_MDRange_b.o TestOpenMPTarget_MDRange_c.o TestOpenMPTarget_MDRange_d.o TestOpenMPTarget_MDRange_d.e
-	#OBJ_OPENMPTARGET += TestOpenMPTarget_Task.o
-	
-	TARGETS += KokkosCore_UnitTest_OpenMPTarget
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_ViewOfClass.o
+    OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_a.o TestOpenMPTarget_SubView_b.o
+    #The following subview tests need something like UVM:
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c01.o TestOpenMPTarget_SubView_c02.o TestOpenMPTarget_SubView_c03.o
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c04.o TestOpenMPTarget_SubView_c05.o TestOpenMPTarget_SubView_c06.o
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c07.o TestOpenMPTarget_SubView_c08.o TestOpenMPTarget_SubView_c09.o
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c10.o TestOpenMPTarget_SubView_c11.o TestOpenMPTarget_SubView_c12.o
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_Reductions.o # Need custom reductions
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_Reducers_a.o TestOpenMPTarget_Reducers_b.o TestOpenMPTarget_Reducers_c.o TestOpenMPTarget_Reducers_d.o
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_Scan.o
+    OBJ_OPENMPTARGET += TestOpenMPTarget_Complex.o
+    OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_int.o TestOpenMPTarget_AtomicOperations_unsignedint.o TestOpenMPTarget_AtomicOperations_longint.o
+    OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_unsignedlongint.o TestOpenMPTarget_AtomicOperations_longlongint.o TestOpenMPTarget_AtomicOperations_double.o TestOpenMPTarget_AtomicOperations_float.o
+    OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_complexfloat.o TestOpenMPTarget_AtomicOperations_complexdouble.o
+    OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicViews.o
+    OBJ_OPENMPTARGET += TestOpenMPTarget_Atomics.o # Commented Out Arbitrary Type Atomics
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_Team.o # There is still a static function in this
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_TeamScratch.o
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_TeamReductionScan.o
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_Other.o
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_MDRange_a.o TestOpenMPTarget_MDRange_b.o TestOpenMPTarget_MDRange_c.o TestOpenMPTarget_MDRange_d.o TestOpenMPTarget_MDRange_d.e
+    #OBJ_OPENMPTARGET += TestOpenMPTarget_Task.o
 
-	TEST_TARGETS += test-openmptarget
+    TARGETS += KokkosCore_UnitTest_OpenMPTarget
 
+    TEST_TARGETS += test-openmptarget
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1)
-	OBJ_QTHREADS = TestQthreads_Other.o TestQthreads_Reductions.o TestQthreads_Atomics.o TestQthreads_Team.o
-	OBJ_QTHREADS += TestQthreads_SubView_a.o TestQthreads_SubView_b.o
-	OBJ_QTHREADS += TestQthreads_SubView_c01.o TestQthreads_SubView_c02.o TestQthreads_SubView_c03.o
-	OBJ_QTHREADS += TestQthreads_SubView_c04.o TestQthreads_SubView_c05.o TestQthreads_SubView_c06.o
-	OBJ_QTHREADS += TestQthreads_SubView_c07.o TestQthreads_SubView_c08.o TestQthreads_SubView_c09.o
-	OBJ_QTHREADS += TestQthreads_SubView_c10.o TestQthreads_SubView_c11.o TestQthreads_SubView_c12.o
-	OBJ_QTHREADS += TestQthreads_ViewAPI_a.o TestQthreads_ViewAPI_b.o TestQthreads_ViewAPI_c.o TestQthreads_ViewAPI_d.o TestQthreads_ViewAPI_e.o UnitTestMain.o gtest-all.o
-	TARGETS += KokkosCore_UnitTest_Qthreads
+    OBJ_QTHREADS = TestQthreads_Other.o TestQthreads_Reductions.o TestQthreads_Atomics.o TestQthreads_Team.o
+    OBJ_QTHREADS += TestQthreads_SubView_a.o TestQthreads_SubView_b.o
+    OBJ_QTHREADS += TestQthreads_SubView_c01.o TestQthreads_SubView_c02.o TestQthreads_SubView_c03.o
+    OBJ_QTHREADS += TestQthreads_SubView_c04.o TestQthreads_SubView_c05.o TestQthreads_SubView_c06.o
+    OBJ_QTHREADS += TestQthreads_SubView_c07.o TestQthreads_SubView_c08.o TestQthreads_SubView_c09.o
+    OBJ_QTHREADS += TestQthreads_SubView_c10.o TestQthreads_SubView_c11.o TestQthreads_SubView_c12.o
+    OBJ_QTHREADS += TestQthreads_ViewAPI_a.o TestQthreads_ViewAPI_b.o TestQthreads_ViewAPI_c.o TestQthreads_ViewAPI_d.o TestQthreads_ViewAPI_e.o UnitTestMain.o gtest-all.o
+    TARGETS += KokkosCore_UnitTest_Qthreads
 
-	OBJ_QTHREADS2 = UnitTestMainInit.o gtest-all.o
-	OBJ_QTHREADS2 += TestQthreads_Complex.o
-	TARGETS += KokkosCore_UnitTest_Qthreads2
+    OBJ_QTHREADS2 = UnitTestMainInit.o gtest-all.o
+    OBJ_QTHREADS2 += TestQthreads_Complex.o
+    TARGETS += KokkosCore_UnitTest_Qthreads2
 
-	TEST_TARGETS += test-qthreads
+    TEST_TARGETS += test-qthreads
+endif
+
+ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1)
+	OBJ_HPX = UnitTestMainInit.o gtest-all.o
+	OBJ_HPX += TestHPX_Init.o
+	OBJ_HPX += TestHPX_SharedAlloc.o
+	OBJ_HPX += TestHPX_RangePolicy.o
+	OBJ_HPX += TestHPX_View_64bit.o
+	OBJ_HPX += TestHPX_ViewAPI_a.o TestHPX_ViewAPI_b.o TestHPX_ViewAPI_c.o TestHPX_ViewAPI_d.o TestHPX_ViewAPI_e.o
+	OBJ_HPX += TestHPX_ViewMapping_a.o TestHPX_ViewMapping_b.o TestHPX_ViewMapping_subview.o
+	OBJ_HPX += TestHPX_ViewOfClass.o
+	OBJ_HPX += TestHPX_SubView_a.o TestHPX_SubView_b.o
+	OBJ_HPX += TestHPX_SubView_c01.o TestHPX_SubView_c02.o TestHPX_SubView_c03.o
+	OBJ_HPX += TestHPX_SubView_c04.o TestHPX_SubView_c05.o TestHPX_SubView_c06.o
+	OBJ_HPX += TestHPX_SubView_c07.o TestHPX_SubView_c08.o TestHPX_SubView_c09.o
+	OBJ_HPX += TestHPX_SubView_c10.o TestHPX_SubView_c11.o TestHPX_SubView_c12.o
+	OBJ_HPX += TestHPX_SubView_c13.o
+	OBJ_HPX += TestHPX_Reductions.o
+	OBJ_HPX += TestHPX_Scan.o
+	OBJ_HPX += TestHPX_Reducers_a.o TestHPX_Reducers_b.o TestHPX_Reducers_c.o TestHPX_Reducers_d.o
+	OBJ_HPX += TestHPX_Complex.o
+	OBJ_HPX += TestHPX_AtomicOperations_int.o TestHPX_AtomicOperations_unsignedint.o TestHPX_AtomicOperations_longint.o
+	OBJ_HPX += TestHPX_AtomicOperations_unsignedlongint.o TestHPX_AtomicOperations_longlongint.o TestHPX_AtomicOperations_double.o TestHPX_AtomicOperations_float.o
+	OBJ_HPX += TestHPX_AtomicViews.o TestHPX_Atomics.o
+	OBJ_HPX += TestHPX_Team.o
+	OBJ_HPX += TestHPX_TeamVectorRange.o
+	OBJ_HPX += TestHPX_TeamScratch.o
+	OBJ_HPX += TestHPX_TeamReductionScan.o
+	OBJ_HPX += TestHPX_Other.o
+	OBJ_HPX += TestHPX_MDRange_a.o TestHPX_MDRange_b.o TestHPX_MDRange_c.o TestHPX_MDRange_d.o TestHPX_MDRange_e.o
+	OBJ_HPX += TestHPX_Crs.o
+	OBJ_HPX += TestHPX_Task.o
+	OBJ_HPX += TestHPX_WorkGraph.o
+	OBJ_HPX += TestHPX_UniqueToken.o
+
+	TARGETS += KokkosCore_UnitTest_HPX
+  TARGETS += KokkosCore_UnitTest_HPXInterOp
+
+	TEST_TARGETS += test-hpx
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1)
-        OBJ_SERIAL = UnitTestMainInit.o gtest-all.o
-        OBJ_SERIAL += TestSerial_Init.o
-        OBJ_SERIAL += TestSerial_SharedAlloc.o
-        OBJ_SERIAL += TestSerial_RangePolicy.o
-        OBJ_SERIAL += TestSerial_View_64bit.o
-        OBJ_SERIAL += TestSerial_ViewAPI_a.o TestSerial_ViewAPI_b.o TestSerial_ViewAPI_c.o TestSerial_ViewAPI_d.o TestSerial_ViewAPI_e.o
-        OBJ_SERIAL += TestSerial_ViewMapping_a.o TestSerial_ViewMapping_b.o TestSerial_ViewMapping_subview.o TestSerial_ViewLayoutStrideAssignment.o
-        OBJ_SERIAL += TestSerial_ViewOfClass.o
-        OBJ_SERIAL += TestSerial_SubView_a.o TestSerial_SubView_b.o
-        OBJ_SERIAL += TestSerial_SubView_c01.o TestSerial_SubView_c02.o TestSerial_SubView_c03.o
-        OBJ_SERIAL += TestSerial_SubView_c04.o TestSerial_SubView_c05.o TestSerial_SubView_c06.o
-        OBJ_SERIAL += TestSerial_SubView_c07.o TestSerial_SubView_c08.o TestSerial_SubView_c09.o
-        OBJ_SERIAL += TestSerial_SubView_c10.o TestSerial_SubView_c11.o TestSerial_SubView_c12.o
-        OBJ_SERIAL += TestSerial_SubView_c13.o
-        OBJ_SERIAL += TestSerial_Reductions.o TestSerial_Scan.o
-	OBJ_SERIAL += TestSerial_Reductions_DeviceView.o
-    	OBJ_SERIAL += TestSerial_Reducers_a.o TestSerial_Reducers_b.o TestSerial_Reducers_c.o TestSerial_Reducers_d.o
-        OBJ_SERIAL += TestSerial_Complex.o
-	    OBJ_SERIAL += TestSerial_AtomicOperations_int.o TestSerial_AtomicOperations_unsignedint.o TestSerial_AtomicOperations_longint.o 
-	    OBJ_SERIAL += TestSerial_AtomicOperations_unsignedlongint.o TestSerial_AtomicOperations_longlongint.o TestSerial_AtomicOperations_double.o TestSerial_AtomicOperations_float.o
-	    OBJ_SERIAL += TestSerial_AtomicViews.o TestSerial_Atomics.o
-        OBJ_SERIAL += TestSerial_Team.o TestSerial_TeamScratch.o
-        OBJ_SERIAL += TestSerial_TeamReductionScan.o TestSerial_TeamTeamSize.o
-        OBJ_SERIAL += TestSerial_Other.o
-        #HCC_WORKAROUND
-        ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1)
+    OBJ_SERIAL = UnitTestMainInit.o gtest-all.o
+    OBJ_SERIAL += TestSerial_Init.o
+    OBJ_SERIAL += TestSerial_SharedAlloc.o
+    OBJ_SERIAL += TestSerial_RangePolicy.o
+    OBJ_SERIAL += TestSerial_View_64bit.o
+    OBJ_SERIAL += TestSerial_ViewAPI_a.o TestSerial_ViewAPI_b.o TestSerial_ViewAPI_c.o TestSerial_ViewAPI_d.o TestSerial_ViewAPI_e.o
+    OBJ_SERIAL += TestSerial_DeepCopyAlignment.o
+    OBJ_SERIAL += TestSerial_ViewMapping_a.o TestSerial_ViewMapping_b.o TestSerial_ViewMapping_subview.o TestSerial_ViewLayoutStrideAssignment.o
+    OBJ_SERIAL += TestSerial_ViewOfClass.o
+    OBJ_SERIAL += TestSerial_SubView_a.o TestSerial_SubView_b.o
+    OBJ_SERIAL += TestSerial_SubView_c01.o TestSerial_SubView_c02.o TestSerial_SubView_c03.o
+    OBJ_SERIAL += TestSerial_SubView_c04.o TestSerial_SubView_c05.o TestSerial_SubView_c06.o
+    OBJ_SERIAL += TestSerial_SubView_c07.o TestSerial_SubView_c08.o TestSerial_SubView_c09.o
+    OBJ_SERIAL += TestSerial_SubView_c10.o TestSerial_SubView_c11.o TestSerial_SubView_c12.o
+    OBJ_SERIAL += TestSerial_SubView_c13.o
+    OBJ_SERIAL += TestSerial_Reductions.o TestSerial_Scan.o
+    OBJ_SERIAL += TestSerial_Reductions_DeviceView.o
+    OBJ_SERIAL += TestSerial_Reducers_a.o TestSerial_Reducers_b.o TestSerial_Reducers_c.o TestSerial_Reducers_d.o
+    OBJ_SERIAL += TestSerial_Complex.o
+    OBJ_SERIAL += TestSerial_AtomicOperations_int.o TestSerial_AtomicOperations_unsignedint.o TestSerial_AtomicOperations_longint.o
+    OBJ_SERIAL += TestSerial_AtomicOperations_unsignedlongint.o TestSerial_AtomicOperations_longlongint.o TestSerial_AtomicOperations_double.o TestSerial_AtomicOperations_float.o
+    OBJ_SERIAL += TestSerial_AtomicOperations_complexfloat.o TestSerial_AtomicOperations_complexdouble.o
+    OBJ_SERIAL += TestSerial_AtomicViews.o TestSerial_Atomics.o
+    OBJ_SERIAL += TestSerial_Team.o TestSerial_TeamScratch.o
+    OBJ_SERIAL += TestSerial_TeamVectorRange.o
+    OBJ_SERIAL += TestSerial_TeamReductionScan.o TestSerial_TeamTeamSize.o
+    OBJ_SERIAL += TestSerial_Other.o
+    #HCC_WORKAROUND
+    ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1)
         OBJ_SERIAL += TestSerial_MDRange_a.o TestSerial_MDRange_b.o TestSerial_MDRange_c.o TestSerial_MDRange_d.o TestSerial_MDRange_e.o
-        endif
-        OBJ_SERIAL += TestSerial_Crs.o
-        OBJ_SERIAL += TestSerial_Task.o TestSerial_WorkGraph.o
-	
-	TARGETS += KokkosCore_UnitTest_Serial
+    endif
+    OBJ_SERIAL += TestSerial_Crs.o
+    OBJ_SERIAL += TestSerial_Task.o TestSerial_WorkGraph.o
+    OBJ_SERIAL += TestSerial_LocalDeepCopy.o
 
-	TEST_TARGETS += test-serial
+    TARGETS += KokkosCore_UnitTest_Serial
+
+    TEST_TARGETS += test-serial
 endif
 
 OBJ_HWLOC = TestHWLOC.o UnitTestMain.o gtest-all.o
@@ -298,10 +356,10 @@ TEST_TARGETS += test-host-barrier
 OBJ_DEFAULT = UnitTestMainInit.o gtest-all.o
 ifneq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
 ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1)
-  OBJ_DEFAULT += TestDefaultDeviceType.o 
-  OBJ_DEFAULT += TestDefaultDeviceType_a1.o TestDefaultDeviceType_b1.o TestDefaultDeviceType_c1.o 
-  OBJ_DEFAULT += TestDefaultDeviceType_a2.o TestDefaultDeviceType_b2.o TestDefaultDeviceType_c2.o 
-  OBJ_DEFAULT += TestDefaultDeviceType_a3.o TestDefaultDeviceType_b3.o TestDefaultDeviceType_c3.o 
+  OBJ_DEFAULT += TestDefaultDeviceType.o
+  OBJ_DEFAULT += TestDefaultDeviceType_a1.o TestDefaultDeviceType_b1.o TestDefaultDeviceType_c1.o
+  OBJ_DEFAULT += TestDefaultDeviceType_a2.o TestDefaultDeviceType_b2.o TestDefaultDeviceType_c2.o
+  OBJ_DEFAULT += TestDefaultDeviceType_a3.o TestDefaultDeviceType_b3.o TestDefaultDeviceType_c3.o
   OBJ_DEFAULT += TestDefaultDeviceType_d.o
 endif
 endif
@@ -325,9 +383,11 @@ TEST_TARGETS += ${INITTESTS_TEST_TARGETS}
 KokkosCore_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Cuda
 	
-KokkosCore_UnitTest_CudaInterOp: UnitTestMain.o gtest-all.o TestCuda_InterOp.o
-	$(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestCuda_InterOp.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_CudaInterOp
-	
+KokkosCore_UnitTest_CudaInterOpInit: UnitTestMain.o gtest-all.o TestCuda_InterOp_Init.o $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestCuda_InterOp_Init.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_CudaInterOpInit
+KokkosCore_UnitTest_CudaInterOpStreams: UnitTestMain.o gtest-all.o TestCuda_InterOp_Streams.o $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestCuda_InterOp_Streams.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_CudaInterOpStreams
+
 KokkosCore_UnitTest_ROCm: $(OBJ_ROCM) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_ROCM) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_ROCm
 
@@ -337,7 +397,7 @@ KokkosCore_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS)
 KokkosCore_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_OpenMP
 
-KokkosCore_UnitTest_OpenMPInterOp: UnitTestMain.o gtest-all.o TestOpenMP_InterOp.o
+KokkosCore_UnitTest_OpenMPInterOp: UnitTestMain.o gtest-all.o TestOpenMP_InterOp.o $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestOpenMP_InterOp.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_OpenMPInterOp
 
 KokkosCore_UnitTest_OpenMPTarget: $(OBJ_OPENMPTARGET) $(KOKKOS_LINK_DEPENDS)
@@ -352,6 +412,12 @@ KokkosCore_UnitTest_Qthreads: $(OBJ_QTHREADS) $(KOKKOS_LINK_DEPENDS)
 KokkosCore_UnitTest_Qthreads2: $(OBJ_QTHREADS2) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_QTHREADS2) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Qthreads2
 
+KokkosCore_UnitTest_HPX: $(OBJ_HPX) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(EXTRA_PATH) $(OBJ_HPX) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_HPX
+
+KokkosCore_UnitTest_HPXInterOp: UnitTestMain.o gtest-all.o TestHPX_InterOp.o $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestHPX_InterOp.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_HPXInterOp
+
 KokkosCore_UnitTest_HWLOC: $(OBJ_HWLOC) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_HWLOC) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_HWLOC
 
@@ -376,7 +442,8 @@ ${INITTESTS_TARGETS}: KokkosCore_UnitTest_DefaultDeviceTypeInit_%: TestDefaultDe
 
 test-cuda: KokkosCore_UnitTest_Cuda
 	./KokkosCore_UnitTest_Cuda
-	./KokkosCore_UnitTest_CudaInterOp
+	./KokkosCore_UnitTest_CudaInterOpInit
+	./KokkosCore_UnitTest_CudaInterOpStreams
 
 test-rocm: KokkosCore_UnitTest_ROCm
 	./KokkosCore_UnitTest_ROCm
@@ -398,6 +465,10 @@ test-qthreads: KokkosCore_UnitTest_Qthreads KokkosCore_UnitTest_Qthreads2
 	./KokkosCore_UnitTest_Qthreads
 	./KokkosCore_UnitTest_Qthreads2
 
+test-hpx: KokkosCore_UnitTest_HPX
+	./KokkosCore_UnitTest_HPX
+	./KokkosCore_UnitTest_HPXInterOp
+
 test-hwloc: KokkosCore_UnitTest_HWLOC
 	./KokkosCore_UnitTest_HWLOC
 
diff --git a/lib/kokkos/core/unit_test/TestAtomic.hpp b/lib/kokkos/core/unit_test/TestAtomic.hpp
index 58b6325115..ee93d53470 100644
--- a/lib/kokkos/core/unit_test/TestAtomic.hpp
+++ b/lib/kokkos/core/unit_test/TestAtomic.hpp
@@ -211,13 +211,13 @@ T AddLoop( int loop ) {
   f_zero.data = data;
 
   Kokkos::parallel_for( 1, f_zero );
-  execution_space::fence();
+  execution_space().fence();
 
   struct AddFunctor< T, execution_space > f_add;
 
   f_add.data = data;
   Kokkos::parallel_for( loop, f_add );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   T val = h_data();
@@ -226,7 +226,7 @@ T AddLoop( int loop ) {
   f_add_red.data = data;
   int dummy_result;
   Kokkos::parallel_reduce( loop, f_add_red , dummy_result );
-  execution_space::fence();
+  execution_space().fence();
 
   return val;
 }
@@ -298,12 +298,12 @@ T CASLoop( int loop ) {
 
   f_zero.data = data;
   Kokkos::parallel_for( 1, f_zero );
-  execution_space::fence();
+  execution_space().fence();
 
   struct CASFunctor< T, execution_space > f_cas;
   f_cas.data = data;
   Kokkos::parallel_for( loop, f_cas );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   T val = h_data();
@@ -312,7 +312,7 @@ T CASLoop( int loop ) {
   f_cas_red.data = data;
   int dummy_result;
   Kokkos::parallel_reduce( loop, f_cas_red , dummy_result );
-  execution_space::fence();
+  execution_space().fence();
 
   return val;
 }
@@ -381,20 +381,20 @@ T ExchLoop( int loop ) {
 
   f_zero.data = data;
   Kokkos::parallel_for( 1, f_zero );
-  execution_space::fence();
+  execution_space().fence();
 
   typename ZeroFunctor< T, execution_space >::type data2( "Data" );
   typename ZeroFunctor< T, execution_space >::h_type h_data2( "HData" );
 
   f_zero.data = data2;
   Kokkos::parallel_for( 1, f_zero );
-  execution_space::fence();
+  execution_space().fence();
 
   struct ExchFunctor< T, execution_space > f_exch;
   f_exch.data = data;
   f_exch.data2 = data2;
   Kokkos::parallel_for( loop, f_exch );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   Kokkos::deep_copy( h_data2, data2 );
@@ -405,7 +405,7 @@ T ExchLoop( int loop ) {
   f_exch_red.data2 = data2;
   int dummy_result;
   Kokkos::parallel_reduce( loop, f_exch_red , dummy_result );
-  execution_space::fence();
+  execution_space().fence();
 
   return val;
 }
diff --git a/lib/kokkos/core/unit_test/TestAtomicOperations.hpp b/lib/kokkos/core/unit_test/TestAtomicOperations.hpp
index d068c18d87..e043737e42 100644
--- a/lib/kokkos/core/unit_test/TestAtomicOperations.hpp
+++ b/lib/kokkos/core/unit_test/TestAtomicOperations.hpp
@@ -113,13 +113,13 @@ T MaxAtomic( T i0, T i1 ) {
 
   f_init.data = data;
   Kokkos::parallel_for( 1, f_init );
-  execution_space::fence();
+  execution_space().fence();
 
   struct MaxFunctor< T, execution_space > f( i0, i1 );
 
   f.data = data;
   Kokkos::parallel_for( 1, f );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   T val = h_data();
@@ -191,13 +191,13 @@ T MinAtomic( T i0, T i1 ) {
 
   f_init.data = data;
   Kokkos::parallel_for( 1, f_init );
-  execution_space::fence();
+  execution_space().fence();
 
   struct MinFunctor< T, execution_space > f( i0, i1 );
 
   f.data = data;
   Kokkos::parallel_for( 1, f );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   T val = h_data();
@@ -268,13 +268,13 @@ T IncAtomic( T i0 ) {
 
   f_init.data = data;
   Kokkos::parallel_for( 1, f_init );
-  execution_space::fence();
+  execution_space().fence();
 
   struct IncFunctor< T, execution_space > f( i0 );
 
   f.data = data;
   Kokkos::parallel_for( 1, f );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   T val = h_data();
@@ -345,13 +345,13 @@ T DecAtomic( T i0 ) {
 
   f_init.data = data;
   Kokkos::parallel_for( 1, f_init );
-  execution_space::fence();
+  execution_space().fence();
 
   struct DecFunctor< T, execution_space > f( i0 );
 
   f.data = data;
   Kokkos::parallel_for( 1, f );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   T val = h_data();
@@ -423,13 +423,13 @@ T MulAtomic( T i0, T i1 ) {
 
   f_init.data = data;
   Kokkos::parallel_for( 1, f_init );
-  execution_space::fence();
+  execution_space().fence();
 
   struct MulFunctor< T, execution_space > f( i0, i1 );
 
   f.data = data;
   Kokkos::parallel_for( 1, f );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   T val = h_data();
@@ -501,13 +501,13 @@ T DivAtomic( T i0, T i1 ) {
 
   f_init.data = data;
   Kokkos::parallel_for( 1, f_init );
-  execution_space::fence();
+  execution_space().fence();
 
   struct DivFunctor< T, execution_space > f( i0, i1 );
 
   f.data = data;
   Kokkos::parallel_for( 1, f );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   T val = h_data();
@@ -536,7 +536,9 @@ bool DivAtomicTest( T i0, T i1 )
 
   bool passed = true;
 
-  if ( (resSerial-res)*(resSerial-res) > 1e-10 ) {
+  using std::abs;
+  using Kokkos::abs;
+  if ( abs( (resSerial-res) * 1.) > 1e-5 ) {
     passed = false;
 
     std::cout << "Loop<"
@@ -579,13 +581,13 @@ T ModAtomic( T i0, T i1 ) {
 
   f_init.data = data;
   Kokkos::parallel_for( 1, f_init );
-  execution_space::fence();
+  execution_space().fence();
 
   struct ModFunctor< T, execution_space > f( i0, i1 );
 
   f.data = data;
   Kokkos::parallel_for( 1, f );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   T val = h_data();
@@ -657,13 +659,13 @@ T AndAtomic( T i0, T i1 ) {
 
   f_init.data = data;
   Kokkos::parallel_for( 1, f_init );
-  execution_space::fence();
+  execution_space().fence();
 
   struct AndFunctor< T, execution_space > f( i0, i1 );
 
   f.data = data;
   Kokkos::parallel_for( 1, f );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   T val = h_data();
@@ -735,13 +737,13 @@ T OrAtomic( T i0, T i1 ) {
 
   f_init.data = data;
   Kokkos::parallel_for( 1, f_init );
-  execution_space::fence();
+  execution_space().fence();
 
   struct OrFunctor< T, execution_space > f( i0, i1 );
 
   f.data = data;
   Kokkos::parallel_for( 1, f );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   T val = h_data();
@@ -813,13 +815,13 @@ T XorAtomic( T i0, T i1 ) {
 
   f_init.data = data;
   Kokkos::parallel_for( 1, f_init );
-  execution_space::fence();
+  execution_space().fence();
 
   struct XorFunctor< T, execution_space > f( i0, i1 );
 
   f.data = data;
   Kokkos::parallel_for( 1, f );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   T val = h_data();
@@ -891,13 +893,13 @@ T LShiftAtomic( T i0, T i1 ) {
 
   f_init.data = data;
   Kokkos::parallel_for( 1, f_init );
-  execution_space::fence();
+  execution_space().fence();
 
   struct LShiftFunctor< T, execution_space > f( i0, i1 );
 
   f.data = data;
   Kokkos::parallel_for( 1, f );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   T val = h_data();
@@ -969,13 +971,13 @@ T RShiftAtomic( T i0, T i1 ) {
 
   f_init.data = data;
   Kokkos::parallel_for( 1, f_init );
-  execution_space::fence();
+  execution_space().fence();
 
   struct RShiftFunctor< T, execution_space > f( i0, i1 );
 
   f.data = data;
   Kokkos::parallel_for( 1, f );
-  execution_space::fence();
+  execution_space().fence();
 
   Kokkos::deep_copy( h_data, data );
   T val = h_data();
diff --git a/lib/kokkos/core/unit_test/TestAtomicOperations_complexdouble.hpp b/lib/kokkos/core/unit_test/TestAtomicOperations_complexdouble.hpp
new file mode 100644
index 0000000000..a8474d8952
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestAtomicOperations_complexdouble.hpp
@@ -0,0 +1,57 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<TestAtomicOperations.hpp>
+
+namespace Test {
+TEST_F( TEST_CATEGORY , atomic_operations_complexdouble )
+{
+  const int start = 1; // Avoid zero for division.
+  const int end = 11;
+  for ( int i = start; i < end; ++i )
+  {
+    ASSERT_TRUE( ( TestAtomicOperations::MulAtomicTest< Kokkos::complex<double>, TEST_EXECSPACE >( start , end - i) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::DivAtomicTest< Kokkos::complex<double>, TEST_EXECSPACE >( start , end - i) ) );
+  }
+}
+}
diff --git a/lib/kokkos/core/unit_test/TestAtomicOperations_complexfloat.hpp b/lib/kokkos/core/unit_test/TestAtomicOperations_complexfloat.hpp
new file mode 100644
index 0000000000..961418e675
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestAtomicOperations_complexfloat.hpp
@@ -0,0 +1,57 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<TestAtomicOperations.hpp>
+
+namespace Test {
+TEST_F( TEST_CATEGORY , atomic_operations_complexfloat )
+{
+  const int start = 1; // Avoid zero for division.
+  const int end = 11;
+  for ( int i = start; i < end; ++i )
+  {
+    ASSERT_TRUE( ( TestAtomicOperations::MulAtomicTest< Kokkos::complex<float>, TEST_EXECSPACE >( start , end - i) ) );
+    ASSERT_TRUE( ( TestAtomicOperations::DivAtomicTest< Kokkos::complex<float>, TEST_EXECSPACE >( start , end - i) ) );
+  }
+}
+}
diff --git a/lib/kokkos/core/unit_test/TestCXX11.hpp b/lib/kokkos/core/unit_test/TestCXX11.hpp
index 8a158e2667..542b4a1912 100644
--- a/lib/kokkos/core/unit_test/TestCXX11.hpp
+++ b/lib/kokkos/core/unit_test/TestCXX11.hpp
@@ -235,6 +235,7 @@ double ReduceTestFunctor() {
   else {
     Kokkos::parallel_reduce( policy_type( 25, Kokkos::AUTO ), FunctorReduceTest< DeviceType >( a ), unmanaged_result( & result ) );
   }
+  Kokkos::fence();
 
   return result;
 }
@@ -281,6 +282,7 @@ double ReduceTestLambda() {
       }
     }, unmanaged_result( & result ) );
   }
+  Kokkos::fence();
 
   return result;
 }
diff --git a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp
index e6b5c48d3d..07c332a9ae 100644
--- a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp
+++ b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp
@@ -102,7 +102,7 @@ bool Test() {
 
   AddFunctor< DeviceType > f( a, b );
   Kokkos::parallel_for( 1024, f );
-  DeviceType::fence();
+  DeviceType().fence();
 
   return true;
 }
diff --git a/lib/kokkos/core/unit_test/TestDeepCopy.hpp b/lib/kokkos/core/unit_test/TestDeepCopy.hpp
new file mode 100644
index 0000000000..aebf263290
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestDeepCopy.hpp
@@ -0,0 +1,167 @@
+#include<Kokkos_Core.hpp>
+
+namespace Test {
+
+namespace Impl {
+template<class MemorySpaceA, class MemorySpaceB>
+struct TestDeepCopy {
+
+  typedef Kokkos::View<double*, Kokkos::LayoutRight, MemorySpaceA> a_base_t;
+  typedef Kokkos::View<double*, Kokkos::LayoutRight, MemorySpaceB> b_base_t;
+  typedef Kokkos::View<char*, Kokkos::LayoutRight, MemorySpaceA> a_char_t;
+  typedef Kokkos::View<char*, Kokkos::LayoutRight, MemorySpaceB> b_char_t;
+
+  typedef Kokkos::RangePolicy<typename MemorySpaceA::execution_space> policyA_t;
+  typedef Kokkos::RangePolicy<typename MemorySpaceB::execution_space> policyB_t;
+
+  static void reset_a_copy_and_b(Kokkos::View<char*, Kokkos::LayoutRight, MemorySpaceA> a_char_copy, Kokkos::View<char*, Kokkos::LayoutRight, MemorySpaceB> b_char) {
+    const int N = b_char.extent(0);
+    Kokkos::parallel_for("TestDeepCopy: FillA_copy",policyA_t(0,N), KOKKOS_LAMBDA (const int& i) {
+      a_char_copy(i) = char(0);
+    });
+    Kokkos::parallel_for("TestDeepCopy: FillB",policyB_t(0,N), KOKKOS_LAMBDA (const int& i) {
+      b_char(i) = char(0);
+    });
+  }
+
+  static int compare_equal(Kokkos::View<char*, Kokkos::LayoutRight, MemorySpaceA> a_char_copy, Kokkos::View<char*, Kokkos::LayoutRight, MemorySpaceA> a_char) {
+    const int N = a_char.extent(0);
+    int errors;
+    Kokkos::parallel_reduce("TestDeepCopy: FillA_copy",policyA_t(0,N), KOKKOS_LAMBDA (const int& i, int& lsum) {
+      if(a_char_copy(i) != a_char(i)) lsum++;
+    },errors);
+    return errors;
+  }
+
+  static void run_test(int num_bytes) {
+    a_base_t a_base("test_space_to_space",(num_bytes+128)/8);
+    a_base_t a_base_copy("test_space_to_space",(num_bytes+128)/8);
+    Kokkos::View<double*, Kokkos::LayoutRight, MemorySpaceB> b_base("test_space_to_space",(num_bytes+128)/8);
+    
+    Kokkos::View<char*, Kokkos::LayoutRight, MemorySpaceA> a_char((char*) a_base.data(),a_base.extent(0)*8);
+    Kokkos::View<char*, Kokkos::LayoutRight, MemorySpaceA> a_char_copy((char*) a_base_copy.data(),a_base.extent(0)*8);
+    Kokkos::View<char*, Kokkos::LayoutRight, MemorySpaceB> b_char((char*) b_base.data(),b_base.extent(0)*8);
+
+    Kokkos::parallel_for("TestDeepCopy: FillA",policyA_t(0,a_char.extent(0)), KOKKOS_LAMBDA (const int& i) {
+      a_char(i) = static_cast<char>(i%97)+1;
+    });
+
+    reset_a_copy_and_b(a_char_copy, b_char);
+
+    {
+      int check = compare_equal(a_char_copy,a_char);
+      ASSERT_EQ( check, a_char.extent(0) );
+    }
+
+    // (a.data()%8, (a.data()+a.extent(0))%8, b.data()%8, (b.data()+b.extent(0))%8
+    // (0,0,0,0) 
+    {
+      int a_begin = 0;
+      int a_end   = 0;
+      int b_begin = 0;
+      int b_end   = 0;
+      auto a = Kokkos::subview(a_char,std::pair<int,int>(a_begin,a_char.extent(0)-a_end));
+      auto b = Kokkos::subview(b_char,std::pair<int,int>(b_begin,b_char.extent(0)-b_end));
+      auto a_copy = Kokkos::subview(a_char_copy,std::pair<int,int>(a_begin,a_char_copy.extent(0)-a_end));
+      Kokkos::deep_copy(b,a);
+      Kokkos::deep_copy(a_copy,b);
+      int check = compare_equal(a_copy,a);
+      ASSERT_EQ( check, 0 );
+    }
+
+    {
+      int a_begin = 0;
+      int a_end   = 5;
+      int b_begin = 0;
+      int b_end   = 5;
+      auto a = Kokkos::subview(a_char,std::pair<int,int>(a_begin,a_char.extent(0)-a_end));
+      auto b = Kokkos::subview(b_char,std::pair<int,int>(b_begin,b_char.extent(0)-b_end));
+      auto a_copy = Kokkos::subview(a_char_copy,std::pair<int,int>(a_begin,a_char_copy.extent(0)-a_end));
+      Kokkos::deep_copy(b,a);
+      Kokkos::deep_copy(a_copy,b);
+      int check = compare_equal(a_copy,a);
+      ASSERT_EQ( check, 0 );
+    }
+    
+    {
+      int a_begin = 3;
+      int a_end   = 0;
+      int b_begin = 3;
+      int b_end   = 0;
+      auto a = Kokkos::subview(a_char,std::pair<int,int>(a_begin,a_char.extent(0)-a_end));
+      auto b = Kokkos::subview(b_char,std::pair<int,int>(b_begin,b_char.extent(0)-b_end));
+      auto a_copy = Kokkos::subview(a_char_copy,std::pair<int,int>(a_begin,a_char_copy.extent(0)-a_end));
+      Kokkos::deep_copy(b,a);
+      Kokkos::deep_copy(a_copy,b);
+      int check = compare_equal(a_copy,a);
+      ASSERT_EQ( check, 0 );
+    }
+
+    {
+      int a_begin = 3;
+      int a_end   = 6;
+      int b_begin = 3;
+      int b_end   = 6;
+      auto a = Kokkos::subview(a_char,std::pair<int,int>(a_begin,a_char.extent(0)-a_end));
+      auto b = Kokkos::subview(b_char,std::pair<int,int>(b_begin,b_char.extent(0)-b_end));
+      auto a_copy = Kokkos::subview(a_char_copy,std::pair<int,int>(a_begin,a_char_copy.extent(0)-a_end));
+      Kokkos::deep_copy(b,a);
+      Kokkos::deep_copy(a_copy,b);
+      int check = compare_equal(a_copy,a);
+      ASSERT_EQ( check, 0 );
+    }
+
+    {
+      int a_begin = 5;
+      int a_end   = 4;
+      int b_begin = 3;
+      int b_end   = 6;
+      auto a = Kokkos::subview(a_char,std::pair<int,int>(a_begin,a_char.extent(0)-a_end));
+      auto b = Kokkos::subview(b_char,std::pair<int,int>(b_begin,b_char.extent(0)-b_end));
+      auto a_copy = Kokkos::subview(a_char_copy,std::pair<int,int>(a_begin,a_char_copy.extent(0)-a_end));
+      Kokkos::deep_copy(b,a);
+      Kokkos::deep_copy(a_copy,b);
+      int check = compare_equal(a_copy,a);
+      ASSERT_EQ( check, 0 );
+    }
+
+    {
+      int a_begin = 0;
+      int a_end   = 8;
+      int b_begin = 2;
+      int b_end   = 6;
+      auto a = Kokkos::subview(a_char,std::pair<int,int>(a_begin,a_char.extent(0)-a_end));
+      auto b = Kokkos::subview(b_char,std::pair<int,int>(b_begin,b_char.extent(0)-b_end));
+      auto a_copy = Kokkos::subview(a_char_copy,std::pair<int,int>(a_begin,a_char_copy.extent(0)-a_end));
+      Kokkos::deep_copy(b,a);
+      Kokkos::deep_copy(a_copy,b);
+      int check = compare_equal(a_copy,a);
+      ASSERT_EQ( check, 0 );
+    }
+     
+    {
+      int a_begin = 2;
+      int a_end   = 6;
+      int b_begin = 0;
+      int b_end   = 8;
+      auto a = Kokkos::subview(a_char,std::pair<int,int>(a_begin,a_char.extent(0)-a_end));
+      auto b = Kokkos::subview(b_char,std::pair<int,int>(b_begin,b_char.extent(0)-b_end));
+      auto a_copy = Kokkos::subview(a_char_copy,std::pair<int,int>(a_begin,a_char_copy.extent(0)-a_end));
+      Kokkos::deep_copy(b,a);
+      Kokkos::deep_copy(a_copy,b);
+      int check = compare_equal(a_copy,a);
+      ASSERT_EQ( check, 0 );
+    }
+
+  }
+};
+}
+
+TEST_F( TEST_CATEGORY, deep_copy_alignment )
+{
+  { Impl::TestDeepCopy< TEST_EXECSPACE::memory_space , TEST_EXECSPACE::memory_space >::run_test( 100000 ); }
+  { Impl::TestDeepCopy< Kokkos::HostSpace , TEST_EXECSPACE::memory_space >::run_test( 100000 ); }
+  { Impl::TestDeepCopy< TEST_EXECSPACE::memory_space , Kokkos::HostSpace >::run_test( 100000 ); }
+}
+
+}
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp b/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp
index 1e1418fcbf..1261948f87 100644
--- a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp
+++ b/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp
@@ -222,6 +222,14 @@ void check_correct_initialization( const Kokkos::InitArguments & argstruct ) {
       expected_nthreads = 1;
     }
 #endif
+
+#ifdef KOKKOS_ENABLE_HPX
+    // HPX uses all cores on machine by default. Skip this test.
+    if ( std::is_same< Kokkos::DefaultExecutionSpace, Kokkos::Experimental::HPX >::value ||
+         std::is_same< Kokkos::DefaultHostExecutionSpace, Kokkos::Experimental::HPX >::value ) {
+      return;
+    }
+#endif
   }
 
   int expected_numa = argstruct.num_numa;
diff --git a/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp b/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp
new file mode 100644
index 0000000000..31bda530a5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp
@@ -0,0 +1,904 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <gtest/gtest.h>
+
+#include <stdexcept>
+#include <sstream>
+#include <iostream>
+#include <time.h>
+
+#include <Kokkos_Core.hpp>
+
+namespace Test {
+
+  template<typename ExecSpace, typename ViewType>
+  void impl_test_local_deepcopy_teampolicy_rank_1 (const int N) {
+
+    // Allocate matrices on device.
+    ViewType A( "A", N, N, N, N, N, N, N, N );
+    ViewType B( "B", N, N, N, N, N, N, N, N );
+
+    // Create host mirrors of device views.
+    typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A );
+    typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B );
+
+    // Initialize A matrix.
+    auto subA = Kokkos::subview(A, 1, 1, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL());
+    Kokkos::deep_copy( subA, 10.0 );
+
+    typedef Kokkos::TeamPolicy<ExecSpace>               team_policy;
+    typedef typename Kokkos::TeamPolicy<ExecSpace>::member_type  member_type;
+
+    //Deep Copy
+    Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) {
+      int lid = teamMember.league_rank();// returns a number between 0 and N
+      auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, 1, 1, lid, Kokkos::ALL());
+      auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, 1, lid, Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc);
+    });
+
+    Kokkos::deep_copy( h_A, A );
+    Kokkos::deep_copy( h_B, B );
+
+    bool test = true;
+    for(size_t i=0; i<A.span();i++){
+      if (h_A.data()[i]!=h_B.data()[i]) {test = false;break;}
+    }
+
+    ASSERT_EQ( test, true );
+
+    //Fill
+    Kokkos::deep_copy( B, 0.0 );
+
+    Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) {
+      int lid = teamMember.league_rank();// returns a number between 0 and N      
+      auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, 1, lid, Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(teamMember,subDst,20.0);
+    });
+
+    Kokkos::deep_copy( h_B, B );
+
+    double sum_all = 0.0;
+    for(size_t i=0; i<B.span();i++){
+      sum_all += h_B.data()[i];
+    }
+
+    ASSERT_EQ( sum_all, 20.0*N*N );  
+  }
+//-------------------------------------------------------------------------------------------------------------
+  template<typename ExecSpace, typename ViewType>
+  void impl_test_local_deepcopy_teampolicy_rank_2 (const int N) {
+
+    // Allocate matrices on device.
+    ViewType A( "A", N, N, N, N, N, N, N, N );
+    ViewType B( "B", N, N, N, N, N, N, N, N );
+
+    // Create host mirrors of device views.
+    typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A );
+    typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B );
+
+    // Initialize A matrix.
+    auto subA = Kokkos::subview(A, 1, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+    Kokkos::deep_copy( subA, 10.0 );
+
+    typedef Kokkos::TeamPolicy<ExecSpace>               team_policy;
+    typedef typename Kokkos::TeamPolicy<ExecSpace>::member_type  member_type;
+
+    //Deep Copy
+    Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) {
+      int lid = teamMember.league_rank();// returns a number between 0 and N
+      auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL());
+      auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc);
+    });
+
+    Kokkos::deep_copy( h_A, A );
+    Kokkos::deep_copy( h_B, B );
+
+    bool test = true;
+    for(size_t i=0; i<A.span();i++){
+      if (h_A.data()[i]!=h_B.data()[i]) {test = false;break;}
+    }
+
+    ASSERT_EQ( test, true );
+
+    //Fill
+    Kokkos::deep_copy( B, 0.0 );
+
+    Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) {
+      int lid = teamMember.league_rank();// returns a number between 0 and N      
+      auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(teamMember,subDst,20.0);
+    });
+
+    Kokkos::deep_copy( h_B, B );
+
+    double sum_all = 0.0;
+    for(size_t i=0; i<B.span();i++){
+      sum_all += h_B.data()[i];
+    }
+
+    ASSERT_EQ( sum_all, 20.0*N*N*N );
+  }
+//-------------------------------------------------------------------------------------------------------------
+  template<typename ExecSpace, typename ViewType>
+  void impl_test_local_deepcopy_teampolicy_rank_3 (const int N) {
+  
+    // Allocate matrices on device.
+    ViewType A( "A", N, N, N, N, N, N, N, N );
+    ViewType B( "B", N, N, N, N, N, N, N, N );
+
+    // Create host mirrors of device views.
+    typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A );
+    typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B );
+
+    // Initialize A matrix.
+    auto subA = Kokkos::subview(A, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+    Kokkos::deep_copy( subA, 10.0 );
+
+    typedef Kokkos::TeamPolicy<ExecSpace>               team_policy;
+    typedef typename Kokkos::TeamPolicy<ExecSpace>::member_type  member_type;
+
+    //Deep Copy
+    Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) {
+      int lid = teamMember.league_rank();// returns a number between 0 and N
+      auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      auto subDst = Kokkos::subview(B, 1, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc);
+    });
+
+    Kokkos::deep_copy( h_A, A );
+    Kokkos::deep_copy( h_B, B );
+
+    bool test = true;
+    for(size_t i=0; i<A.span();i++){
+      if (h_A.data()[i]!=h_B.data()[i]) {test = false;break;}
+    }
+
+    ASSERT_EQ( test, true );
+
+    //Fill
+    Kokkos::deep_copy( B, 0.0 );
+
+    Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) {
+      int lid = teamMember.league_rank();// returns a number between 0 and N      
+      auto subDst = Kokkos::subview(B, 1, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(teamMember,subDst,20.0);
+    });
+
+    Kokkos::deep_copy( h_B, B );
+
+    double sum_all = 0.0;
+    for(size_t i=0; i<B.span();i++){
+      sum_all += h_B.data()[i];
+    }
+
+    ASSERT_EQ( sum_all, 20.0*N*N*N*N );
+  }
+//-------------------------------------------------------------------------------------------------------------
+  template<typename ExecSpace, typename ViewType>
+  void impl_test_local_deepcopy_teampolicy_rank_4 (const int N) {
+  
+    // Allocate matrices on device.
+    ViewType A( "A", N, N, N, N, N, N, N, N );
+    ViewType B( "B", N, N, N, N, N, N, N, N );
+
+    // Create host mirrors of device views.
+    typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A );
+    typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B );
+
+    // Initialize A matrix.
+    auto subA = Kokkos::subview(A, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+    Kokkos::deep_copy( subA, 10.0 );
+
+    typedef Kokkos::TeamPolicy<ExecSpace>               team_policy;
+    typedef typename Kokkos::TeamPolicy<ExecSpace>::member_type  member_type;
+
+    //Deep Copy
+    Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) {
+      int lid = teamMember.league_rank();// returns a number between 0 and N
+      auto subSrc = Kokkos::subview(A, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      auto subDst = Kokkos::subview(B, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc);
+    });
+
+    Kokkos::deep_copy( h_A, A );
+    Kokkos::deep_copy( h_B, B );
+
+    bool test = true;
+    for(size_t i=0; i<A.span();i++){
+      if (h_A.data()[i]!=h_B.data()[i]) {test = false;break;}
+    }
+
+    ASSERT_EQ( test, true );
+
+    //Fill
+    Kokkos::deep_copy( B, 0.0 );
+
+    Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) {
+      int lid = teamMember.league_rank();// returns a number between 0 and N      
+      auto subDst = Kokkos::subview(B, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(teamMember,subDst,20.0);
+    });
+
+    Kokkos::deep_copy( h_B, B );
+
+    double sum_all = 0.0;
+    for(size_t i=0; i<B.span();i++){
+      sum_all += h_B.data()[i];
+    }
+
+    ASSERT_EQ( sum_all, 20.0*N*N*N*N*N );
+  }
+//-------------------------------------------------------------------------------------------------------------
+  template<typename ExecSpace, typename ViewType>
+  void impl_test_local_deepcopy_teampolicy_rank_5 (const int N) {
+  
+    // Allocate matrices on device.
+    ViewType A( "A", N, N, N, N, N, N, N, N );
+    ViewType B( "B", N, N, N, N, N, N, N, N );
+
+    // Create host mirrors of device views.
+    typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A );
+    typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B );
+
+    // Initialize A matrix.
+    auto subA = Kokkos::subview(A, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+    Kokkos::deep_copy( subA, 10.0 );
+
+    typedef Kokkos::TeamPolicy<ExecSpace>               team_policy;
+    typedef typename Kokkos::TeamPolicy<ExecSpace>::member_type  member_type;
+
+    //Deep Copy
+    Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) {
+      int lid = teamMember.league_rank();// returns a number between 0 and N
+      auto subSrc = Kokkos::subview(A, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      auto subDst = Kokkos::subview(B, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc);
+    });
+
+    Kokkos::deep_copy( h_A, A );
+    Kokkos::deep_copy( h_B, B );
+
+    bool test = true;
+    for(size_t i=0; i<A.span();i++){
+      if (h_A.data()[i]!=h_B.data()[i]) {test = false;break;}
+    }
+
+    ASSERT_EQ( test, true );
+
+    //Fill
+    Kokkos::deep_copy( B, 0.0 );
+
+    Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) {
+      int lid = teamMember.league_rank();// returns a number between 0 and N      
+      auto subDst = Kokkos::subview(B, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(teamMember,subDst,20.0);
+    });
+
+    Kokkos::deep_copy( h_B, B );
+
+    double sum_all = 0.0;
+    for(size_t i=0; i<B.span();i++){
+      sum_all += h_B.data()[i];
+    }
+
+    ASSERT_EQ( sum_all, 20.0*N*N*N*N*N*N );
+  }
+//-------------------------------------------------------------------------------------------------------------
+  template<typename ExecSpace, typename ViewType>
+  void impl_test_local_deepcopy_teampolicy_rank_6 (const int N) {
+  
+    // Allocate matrices on device.
+    ViewType A( "A", N, N, N, N, N, N, N, N );
+    ViewType B( "B", N, N, N, N, N, N, N, N );
+
+    // Create host mirrors of device views.
+    typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A );
+    typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B );
+
+    // Initialize A matrix.
+    auto subA = Kokkos::subview(A, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+    Kokkos::deep_copy( subA, 10.0 );
+
+    typedef Kokkos::TeamPolicy<ExecSpace>               team_policy;
+    typedef typename Kokkos::TeamPolicy<ExecSpace>::member_type  member_type;
+
+    //Deep Copy
+    Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) {
+      int lid = teamMember.league_rank();// returns a number between 0 and N
+      auto subSrc = Kokkos::subview(A, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      auto subDst = Kokkos::subview(B, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc);
+    });
+
+    Kokkos::deep_copy( h_A, A );
+    Kokkos::deep_copy( h_B, B );
+
+    bool test = true;
+    for(size_t i=0; i<A.span();i++){
+      if (h_A.data()[i]!=h_B.data()[i]) {test = false;break;}
+    }
+
+    ASSERT_EQ( test, true );
+
+    //Fill
+    Kokkos::deep_copy( B, 0.0 );
+
+    Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) {
+      int lid = teamMember.league_rank();// returns a number between 0 and N      
+      auto subDst = Kokkos::subview(B, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(teamMember,subDst,20.0);
+    });
+
+    Kokkos::deep_copy( h_B, B );
+
+    double sum_all = 0.0;
+    for(size_t i=0; i<B.span();i++){
+      sum_all += h_B.data()[i];
+    }
+
+    ASSERT_EQ( sum_all, 20.0*N*N*N*N*N*N*N );
+  }
+//-------------------------------------------------------------------------------------------------------------
+  template<typename ExecSpace, typename ViewType>
+  void impl_test_local_deepcopy_teampolicy_rank_7 (const int N) {
+  
+    // Allocate matrices on device.
+    ViewType A( "A", N, N, N, N, N, N, N, N );
+    ViewType B( "B", N, N, N, N, N, N, N, N );
+
+    // Create host mirrors of device views.
+    typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A );
+    typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B );
+
+    // Initialize A matrix.
+    Kokkos::deep_copy( A, 10.0 );
+
+    typedef Kokkos::TeamPolicy<ExecSpace>               team_policy;
+    typedef typename Kokkos::TeamPolicy<ExecSpace>::member_type  member_type;
+
+    //Deep Copy
+    Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) {
+      int lid = teamMember.league_rank();// returns a number between 0 and N
+      auto subSrc = Kokkos::subview(A, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      auto subDst = Kokkos::subview(B, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc);
+    });
+
+    Kokkos::deep_copy( h_A, A );
+    Kokkos::deep_copy( h_B, B );
+
+    bool test = true;
+    for(size_t i=0; i<A.span();i++){
+      if (h_A.data()[i]!=h_B.data()[i]) {test = false;break;}
+    }
+
+    ASSERT_EQ( test, true );
+
+    //Fill
+    Kokkos::deep_copy( B, 0.0 );
+
+    Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) {
+      int lid = teamMember.league_rank();// returns a number between 0 and N      
+      auto subDst = Kokkos::subview(B, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(teamMember,subDst,20.0);
+    });
+
+    Kokkos::deep_copy( h_B, B );
+
+    double sum_all = 0.0;
+    for(size_t i=0; i<B.span();i++){
+      sum_all += h_B.data()[i];
+    }
+
+    ASSERT_EQ( sum_all, 20.0*N*N*N*N*N*N*N*N );
+  }
+//-------------------------------------------------------------------------------------------------------------
+  template<typename ExecSpace, typename ViewType>
+  void impl_test_local_deepcopy_rangepolicy_rank_1 (const int N) {
+  
+    // Allocate matrices on device.
+    ViewType A( "A", N, N, N, N, N, N, N, N );
+    ViewType B( "B", N, N, N, N, N, N, N, N );
+
+    // Create host mirrors of device views.
+    typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A );
+    typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B );
+
+    // Initialize A matrix.
+    auto subA = Kokkos::subview(A, 1, 1, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL());
+    Kokkos::deep_copy( subA, 10.0 );
+
+    //Deep Copy
+    Kokkos::parallel_for( Kokkos::RangePolicy<ExecSpace>(0,N), KOKKOS_LAMBDA ( const int& i ) {
+      auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, 1, 1, i, Kokkos::ALL());
+      auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, 1, i, Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(subDst,subSrc);
+    });
+
+    Kokkos::deep_copy( h_A, A );
+    Kokkos::deep_copy( h_B, B );
+
+    bool test = true;
+    for(size_t i=0; i<A.span();i++){
+      if (h_A.data()[i]!=h_B.data()[i]) {test = false;break;}
+    }
+
+    ASSERT_EQ( test, true );
+
+    //Fill
+    Kokkos::deep_copy( B, 0.0 );
+
+    Kokkos::parallel_for( Kokkos::RangePolicy<ExecSpace>(0,N), KOKKOS_LAMBDA ( const int& i ) {      
+      auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, 1, i, Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(subDst,20.0);
+    });
+
+    Kokkos::deep_copy( h_B, B );
+
+    double sum_all = 0.0;
+    for(size_t i=0; i<B.span();i++){
+      sum_all += h_B.data()[i];
+    }
+
+    ASSERT_EQ( sum_all, 20.0*N*N );  
+  }
+//-------------------------------------------------------------------------------------------------------------
+  template<typename ExecSpace, typename ViewType>
+  void impl_test_local_deepcopy_rangepolicy_rank_2 (const int N) {
+
+    // Allocate matrices on device.
+    ViewType A( "A", N, N, N, N, N, N, N, N );
+    ViewType B( "B", N, N, N, N, N, N, N, N );
+
+    // Create host mirrors of device views.
+    typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A );
+    typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B );
+
+    // Initialize A matrix.
+    auto subA = Kokkos::subview(A, 1, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+    Kokkos::deep_copy( subA, 10.0 );
+
+    //Deep Copy
+    Kokkos::parallel_for( Kokkos::RangePolicy<ExecSpace>(0,N), KOKKOS_LAMBDA ( const int& i ) {
+      auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL());
+      auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(subDst,subSrc);
+    });
+
+    Kokkos::deep_copy( h_A, A );
+    Kokkos::deep_copy( h_B, B );
+
+    bool test = true;
+    for(size_t i=0; i<A.span();i++){
+      if (h_A.data()[i]!=h_B.data()[i]) {test = false;break;}
+    }
+
+    ASSERT_EQ( test, true );
+
+    //Fill
+    Kokkos::deep_copy( B, 0.0 );
+
+    Kokkos::parallel_for( Kokkos::RangePolicy<ExecSpace>(0,N), KOKKOS_LAMBDA ( const int& i ) {      
+      auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(subDst,20.0);
+    });
+
+    Kokkos::deep_copy( h_B, B );
+
+    double sum_all = 0.0;
+    for(size_t i=0; i<B.span();i++){
+      sum_all += h_B.data()[i];
+    }
+
+    ASSERT_EQ( sum_all, 20.0*N*N*N );
+  }
+//-------------------------------------------------------------------------------------------------------------
+  template<typename ExecSpace, typename ViewType>
+  void impl_test_local_deepcopy_rangepolicy_rank_3 (const int N) {
+ 
+    // Allocate matrices on device.
+    ViewType A( "A", N, N, N, N, N, N, N, N );
+    ViewType B( "B", N, N, N, N, N, N, N, N );
+
+    // Create host mirrors of device views.
+    typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A );
+    typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B );
+
+    // Initialize A matrix.
+    auto subA = Kokkos::subview(A, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+    Kokkos::deep_copy( subA, 10.0 );
+
+    //Deep Copy
+    Kokkos::parallel_for( Kokkos::RangePolicy<ExecSpace>(0,N), KOKKOS_LAMBDA ( const int& i ) {
+      auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      auto subDst = Kokkos::subview(B, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(subDst,subSrc);
+    });
+
+    Kokkos::deep_copy( h_A, A );
+    Kokkos::deep_copy( h_B, B );
+
+    bool test = true;
+    for(size_t i=0; i<A.span();i++){
+      if (h_A.data()[i]!=h_B.data()[i]) {test = false;break;}
+    }
+
+    ASSERT_EQ( test, true );
+
+    //Fill
+    Kokkos::deep_copy( B, 0.0 );
+
+    Kokkos::parallel_for( Kokkos::RangePolicy<ExecSpace>(0,N), KOKKOS_LAMBDA ( const int& i ) {
+      auto subDst = Kokkos::subview(B, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(subDst,20.0);
+    });
+
+    Kokkos::deep_copy( h_B, B );
+
+    double sum_all = 0.0;
+    for(size_t i=0; i<B.span();i++){
+      sum_all += h_B.data()[i];
+    }
+
+    ASSERT_EQ( sum_all, 20.0*N*N*N*N );
+  }
+//-------------------------------------------------------------------------------------------------------------
+  template<typename ExecSpace, typename ViewType>
+  void impl_test_local_deepcopy_rangepolicy_rank_4 (const int N) {
+ 
+    // Allocate matrices on device.
+    ViewType A( "A", N, N, N, N, N, N, N, N );
+    ViewType B( "B", N, N, N, N, N, N, N, N );
+
+    // Create host mirrors of device views.
+    typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A );
+    typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B );
+
+    // Initialize A matrix.
+    auto subA = Kokkos::subview(A, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+    Kokkos::deep_copy( subA, 10.0 );
+
+    //Deep Copy
+    Kokkos::parallel_for( Kokkos::RangePolicy<ExecSpace>(0,N), KOKKOS_LAMBDA ( const int& i ) {
+      auto subSrc = Kokkos::subview(A, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      auto subDst = Kokkos::subview(B, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(subDst,subSrc);
+    });
+
+    Kokkos::deep_copy( h_A, A );
+    Kokkos::deep_copy( h_B, B );
+
+    bool test = true;
+    for(size_t i=0; i<A.span();i++){
+      if (h_A.data()[i]!=h_B.data()[i]) {test = false;break;}
+    }
+
+    ASSERT_EQ( test, true );
+
+    //Fill
+    Kokkos::deep_copy( B, 0.0 );
+
+    Kokkos::parallel_for( Kokkos::RangePolicy<ExecSpace>(0,N), KOKKOS_LAMBDA ( const int& i ) {
+      auto subDst = Kokkos::subview(B, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(subDst,20.0);
+    });
+
+    Kokkos::deep_copy( h_B, B );
+
+    double sum_all = 0.0;
+    for(size_t i=0; i<B.span();i++){
+      sum_all += h_B.data()[i];
+    }
+
+    ASSERT_EQ( sum_all, 20.0*N*N*N*N*N );
+  }
+//-------------------------------------------------------------------------------------------------------------
+  template<typename ExecSpace, typename ViewType>
+  void impl_test_local_deepcopy_rangepolicy_rank_5 (const int N) {
+ 
+    // Allocate matrices on device.
+    ViewType A( "A", N, N, N, N, N, N, N, N );
+    ViewType B( "B", N, N, N, N, N, N, N, N );
+
+    // Create host mirrors of device views.
+    typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A );
+    typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B );
+
+    // Initialize A matrix.
+    auto subA = Kokkos::subview(A, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+    Kokkos::deep_copy( subA, 10.0 );
+
+    //Deep Copy
+    Kokkos::parallel_for( Kokkos::RangePolicy<ExecSpace>(0,N), KOKKOS_LAMBDA ( const int& i ) {
+      auto subSrc = Kokkos::subview(A, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      auto subDst = Kokkos::subview(B, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(subDst,subSrc);
+    });
+
+    Kokkos::deep_copy( h_A, A );
+    Kokkos::deep_copy( h_B, B );
+
+    bool test = true;
+    for(size_t i=0; i<A.span();i++){
+      if (h_A.data()[i]!=h_B.data()[i]) {test = false;break;}
+    }
+
+    ASSERT_EQ( test, true );
+
+    //Fill
+    Kokkos::deep_copy( B, 0.0 );
+
+    Kokkos::parallel_for( Kokkos::RangePolicy<ExecSpace>(0,N), KOKKOS_LAMBDA ( const int& i ) {
+      auto subDst = Kokkos::subview(B, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(subDst,20.0);
+    });
+
+    Kokkos::deep_copy( h_B, B );
+
+    double sum_all = 0.0;
+    for(size_t i=0; i<B.span();i++){
+      sum_all += h_B.data()[i];
+    }
+
+    ASSERT_EQ( sum_all, 20.0*N*N*N*N*N*N );
+  }
+//-------------------------------------------------------------------------------------------------------------
+  template<typename ExecSpace, typename ViewType>
+  void impl_test_local_deepcopy_rangepolicy_rank_6 (const int N) {
+ 
+    // Allocate matrices on device.
+    ViewType A( "A", N, N, N, N, N, N, N, N );
+    ViewType B( "B", N, N, N, N, N, N, N, N );
+
+    // Create host mirrors of device views.
+    typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A );
+    typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B );
+
+    // Initialize A matrix.
+    auto subA = Kokkos::subview(A, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+    Kokkos::deep_copy( subA, 10.0 );
+
+    //Deep Copy
+    Kokkos::parallel_for( Kokkos::RangePolicy<ExecSpace>(0,N), KOKKOS_LAMBDA ( const int& i ) {
+      auto subSrc = Kokkos::subview(A, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      auto subDst = Kokkos::subview(B, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(subDst,subSrc);
+    });
+
+    Kokkos::deep_copy( h_A, A );
+    Kokkos::deep_copy( h_B, B );
+
+    bool test = true;
+    for(size_t i=0; i<A.span();i++){
+      if (h_A.data()[i]!=h_B.data()[i]) {test = false;break;}
+    }
+
+    ASSERT_EQ( test, true );
+
+    //Fill
+    Kokkos::deep_copy( B, 0.0 );
+
+    Kokkos::parallel_for( Kokkos::RangePolicy<ExecSpace>(0,N), KOKKOS_LAMBDA ( const int& i ) {
+      auto subDst = Kokkos::subview(B, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(subDst,20.0);
+    });
+
+    Kokkos::deep_copy( h_B, B );
+
+    double sum_all = 0.0;
+    for(size_t i=0; i<B.span();i++){
+      sum_all += h_B.data()[i];
+    }
+
+    ASSERT_EQ( sum_all, 20.0*N*N*N*N*N*N*N );
+  }
+//-------------------------------------------------------------------------------------------------------------
+  template<typename ExecSpace, typename ViewType>
+  void impl_test_local_deepcopy_rangepolicy_rank_7 (const int N) {
+ 
+    // Allocate matrices on device.
+    ViewType A( "A", N, N, N, N, N, N, N, N );
+    ViewType B( "B", N, N, N, N, N, N, N, N );
+
+    // Create host mirrors of device views.
+    typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A );
+    typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B );
+
+    // Initialize A matrix.
+    Kokkos::deep_copy( A, 10.0 );
+
+    //Deep Copy
+    Kokkos::parallel_for( Kokkos::RangePolicy<ExecSpace>(0,N), KOKKOS_LAMBDA ( const int& i ) {
+      auto subSrc = Kokkos::subview(A, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      auto subDst = Kokkos::subview(B, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(subDst,subSrc);
+    });
+
+    Kokkos::deep_copy( h_A, A );
+    Kokkos::deep_copy( h_B, B );
+
+    bool test = true;
+    for(size_t i=0; i<A.span();i++){
+      if (h_A.data()[i]!=h_B.data()[i]) {test = false;break;}
+    }
+
+    ASSERT_EQ( test, true );
+
+    //Fill
+    Kokkos::deep_copy( B, 0.0 );
+
+    Kokkos::parallel_for( Kokkos::RangePolicy<ExecSpace>(0,N), KOKKOS_LAMBDA ( const int& i ) {
+      auto subDst = Kokkos::subview(B, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL());
+      Kokkos::Experimental::local_deep_copy(subDst,20.0);
+    });
+
+    Kokkos::deep_copy( h_B, B );
+
+    double sum_all = 0.0;
+    for(size_t i=0; i<B.span();i++){
+      sum_all += h_B.data()[i];
+    }
+
+    ASSERT_EQ( sum_all, 20.0*N*N*N*N*N*N*N*N );
+  }
+//-------------------------------------------------------------------------------------------------------------  
+
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
+TEST_F( TEST_CATEGORY , local_deepcopy_teampolicy_layoutleft )
+{
+  typedef TEST_EXECSPACE ExecSpace;
+  typedef Kokkos::View<double********,Kokkos::LayoutLeft,ExecSpace> ViewType;
+  
+  { //Rank-1
+    impl_test_local_deepcopy_teampolicy_rank_1<ExecSpace,ViewType>(8);
+  }
+  { //Rank-2
+    impl_test_local_deepcopy_teampolicy_rank_2<ExecSpace,ViewType>(8);
+  }
+  { //Rank-3
+    impl_test_local_deepcopy_teampolicy_rank_3<ExecSpace,ViewType>(8);
+  }
+  { //Rank-4
+    impl_test_local_deepcopy_teampolicy_rank_4<ExecSpace,ViewType>(8);
+  }
+  { //Rank-5
+    impl_test_local_deepcopy_teampolicy_rank_5<ExecSpace,ViewType>(8);
+  }
+  { //Rank-6
+    impl_test_local_deepcopy_teampolicy_rank_6<ExecSpace,ViewType>(8);
+  }
+  { //Rank-7
+    impl_test_local_deepcopy_teampolicy_rank_7<ExecSpace,ViewType>(8);
+  }
+}
+//-------------------------------------------------------------------------------------------------------------
+TEST_F( TEST_CATEGORY , local_deepcopy_rangepolicy_layoutleft )
+{
+  typedef TEST_EXECSPACE ExecSpace;
+  typedef Kokkos::View<double********,Kokkos::LayoutLeft,ExecSpace> ViewType;
+
+  { //Rank-1
+    impl_test_local_deepcopy_rangepolicy_rank_1<ExecSpace,ViewType>(8);
+  }
+  { //Rank-2
+    impl_test_local_deepcopy_rangepolicy_rank_2<ExecSpace,ViewType>(8);
+  }
+  { //Rank-3
+    impl_test_local_deepcopy_rangepolicy_rank_3<ExecSpace,ViewType>(8);
+  }
+  { //Rank-4
+    impl_test_local_deepcopy_rangepolicy_rank_4<ExecSpace,ViewType>(8);
+  }
+  { //Rank-5
+    impl_test_local_deepcopy_rangepolicy_rank_5<ExecSpace,ViewType>(8);
+  }
+  { //Rank-6
+    impl_test_local_deepcopy_rangepolicy_rank_6<ExecSpace,ViewType>(8);
+  }
+  { //Rank-7
+    impl_test_local_deepcopy_rangepolicy_rank_7<ExecSpace,ViewType>(8);
+  }
+}
+//-------------------------------------------------------------------------------------------------------------
+TEST_F( TEST_CATEGORY , local_deepcopy_teampolicy_layoutright )
+{
+  typedef TEST_EXECSPACE ExecSpace;
+  typedef Kokkos::View<double********,Kokkos::LayoutRight,ExecSpace> ViewType;
+
+  { //Rank-1
+    impl_test_local_deepcopy_teampolicy_rank_1<ExecSpace,ViewType>(8);
+  }
+  { //Rank-2
+    impl_test_local_deepcopy_teampolicy_rank_2<ExecSpace,ViewType>(8);
+  }
+  { //Rank-3
+    impl_test_local_deepcopy_teampolicy_rank_3<ExecSpace,ViewType>(8);
+  }
+  { //Rank-4
+    impl_test_local_deepcopy_teampolicy_rank_4<ExecSpace,ViewType>(8);
+  }
+  { //Rank-5
+    impl_test_local_deepcopy_teampolicy_rank_5<ExecSpace,ViewType>(8);
+  }
+  { //Rank-6
+    impl_test_local_deepcopy_teampolicy_rank_6<ExecSpace,ViewType>(8);
+  }
+  { //Rank-7
+    impl_test_local_deepcopy_teampolicy_rank_7<ExecSpace,ViewType>(8);
+  }
+}
+//-------------------------------------------------------------------------------------------------------------
+TEST_F( TEST_CATEGORY , local_deepcopy_rangepolicy_layoutright )
+{
+  typedef TEST_EXECSPACE ExecSpace;
+  typedef Kokkos::View<double********,Kokkos::LayoutRight,ExecSpace> ViewType;
+
+  { //Rank-1
+    impl_test_local_deepcopy_rangepolicy_rank_1<ExecSpace,ViewType>(8);
+  }
+  { //Rank-2
+    impl_test_local_deepcopy_rangepolicy_rank_2<ExecSpace,ViewType>(8);
+  }
+  { //Rank-3
+    impl_test_local_deepcopy_rangepolicy_rank_3<ExecSpace,ViewType>(8);
+  }
+  { //Rank-4
+    impl_test_local_deepcopy_rangepolicy_rank_4<ExecSpace,ViewType>(8);
+  }
+  { //Rank-5
+    impl_test_local_deepcopy_rangepolicy_rank_5<ExecSpace,ViewType>(8);
+  }
+  { //Rank-6
+    impl_test_local_deepcopy_rangepolicy_rank_6<ExecSpace,ViewType>(8);
+  }
+  { //Rank-7
+    impl_test_local_deepcopy_rangepolicy_rank_7<ExecSpace,ViewType>(8);
+  }
+}
+#endif
+#endif
+}
diff --git a/lib/kokkos/core/unit_test/TestMDRange.hpp b/lib/kokkos/core/unit_test/TestMDRange.hpp
index a382a20700..cea89a4872 100644
--- a/lib/kokkos/core/unit_test/TestMDRange.hpp
+++ b/lib/kokkos/core/unit_test/TestMDRange.hpp
@@ -351,6 +351,7 @@ struct TestMDRange_2D {
       Kokkos::Sum< value_type > reducer_view( sum_view );
 
       parallel_reduce( range, functor, reducer_view);
+      Kokkos::fence();
       sum = sum_view();
 
       ASSERT_EQ( sum, 2 * N0 * N1 );
@@ -931,6 +932,7 @@ struct TestMDRange_3D {
       Kokkos::Sum< value_type > reducer_view( sum_view );
 
       parallel_reduce( range, functor, reducer_view);
+      Kokkos::fence();
       sum = sum_view();
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
@@ -1502,6 +1504,7 @@ struct TestMDRange_4D {
       Kokkos::Sum< value_type > reducer_view( sum_view );
 
       parallel_reduce( range, functor, reducer_view);
+      Kokkos::fence();
       sum = sum_view();
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
@@ -2089,6 +2092,7 @@ struct TestMDRange_5D {
       Kokkos::Sum< value_type > reducer_view( sum_view );
 
       parallel_reduce( range, functor, reducer_view);
+      Kokkos::fence();
       sum = sum_view();
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 );
@@ -2607,6 +2611,7 @@ struct TestMDRange_6D {
       Kokkos::Sum< value_type > reducer_view( sum_view );
 
       parallel_reduce( range, functor, reducer_view);
+      Kokkos::fence();
       sum = sum_view();
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 * N5 );
diff --git a/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp b/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp
index efbb32e387..be744a7712 100644
--- a/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp
+++ b/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp
@@ -476,6 +476,9 @@ private:
   void test_run_time_parameters_type() {
     int league_size = 131;
     int team_size = 4 < policy_t::execution_space::concurrency() ? 4 : policy_t::execution_space::concurrency();
+#ifdef KOKKOS_ENABLE_HPX
+    team_size = 1;
+#endif
     int chunk_size = 4;
     int per_team_scratch = 1024;
     int per_thread_scratch = 16;
diff --git a/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp b/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp
index fe947fe14e..293cc0ca59 100644
--- a/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp
+++ b/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp
@@ -453,15 +453,18 @@ struct TestReduceCombinatoricalInstantiation {
 
     result_view() = 0;
     CallParallelReduce( args..., result_view );
+    Kokkos::fence();
     ASSERT_EQ( expected_result, result_view() );
 
     value = 0;
     CallParallelReduce( args..., Kokkos::View< double, Kokkos::HostSpace, Kokkos::MemoryTraits<Kokkos::Unmanaged> >( &value ) );
+    Kokkos::fence();
     ASSERT_EQ( expected_result, value );
 
     result_view() = 0;
     const Kokkos::View< double, Kokkos::HostSpace, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_const_um = result_view;
     CallParallelReduce( args..., result_view_const_um );
+    Kokkos::fence();
     ASSERT_EQ( expected_result, result_view_const_um() );
 
     value = 0;
@@ -526,18 +529,21 @@ struct TestReduceCombinatoricalInstantiation {
     h_r() = 0;
     Kokkos::deep_copy( result_view, h_r );
     CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarFinal< ISTEAM >( result_view ) );
+    Kokkos::fence();
     Kokkos::deep_copy( h_r, result_view );
     ASSERT_EQ( expected_result, h_r() );
 
     h_r() = 0;
     Kokkos::deep_copy( result_view, h_r );
     CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarJoinFinal< ISTEAM >( result_view ) );
+    Kokkos::fence();
     Kokkos::deep_copy( h_r, result_view );
     ASSERT_EQ( expected_result, h_r() );
 
     h_r() = 0;
     Kokkos::deep_copy( result_view, h_r );
     CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarJoinFinalInit< ISTEAM >( result_view ) );
+    Kokkos::fence();
     Kokkos::deep_copy( h_r, result_view );
     ASSERT_EQ( expected_result, h_r() );
   }
diff --git a/lib/kokkos/core/unit_test/TestReduceDeviceView.hpp b/lib/kokkos/core/unit_test/TestReduceDeviceView.hpp
index 4f65166e37..d55c5449bc 100644
--- a/lib/kokkos/core/unit_test/TestReduceDeviceView.hpp
+++ b/lib/kokkos/core/unit_test/TestReduceDeviceView.hpp
@@ -30,7 +30,7 @@ void test_reduce_device_view(int64_t N, PolicyType policy, ReduceFunctor functor
        TestIsAsynchFunctor(atomic_test));
      double time0 = timer.seconds();
      timer.reset();
-     ExecSpace::execution_space::fence();
+     typename ExecSpace::execution_space().fence();
      double time_fence0 = timer.seconds(); 
      Kokkos::deep_copy(result,0);
      timer.reset();
@@ -42,7 +42,7 @@ void test_reduce_device_view(int64_t N, PolicyType policy, ReduceFunctor functor
      double time1 = timer.seconds();
      // Check whether it was asyncronous
      timer.reset();
-     ExecSpace::execution_space::fence();
+     typename ExecSpace::execution_space().fence();
      double time_fence1 = timer.seconds();    
      Kokkos::deep_copy(reducer_result,result);    
      Kokkos::deep_copy(result,0);
@@ -55,7 +55,7 @@ void test_reduce_device_view(int64_t N, PolicyType policy, ReduceFunctor functor
      double time2 = timer.seconds();
      // Check whether it was asyncronous
      timer.reset();
-     ExecSpace::execution_space::fence();
+     typename ExecSpace::execution_space().fence();
      double time_fence2 = timer.seconds();    
      Kokkos::deep_copy(view_result,result);    
      Kokkos::deep_copy(result,0);
@@ -69,7 +69,7 @@ void test_reduce_device_view(int64_t N, PolicyType policy, ReduceFunctor functor
 
      // Check whether it was asyncronous
      timer.reset();
-     ExecSpace::execution_space::fence();
+     typename ExecSpace::execution_space().fence();
      double time_fence3 = timer.seconds();
 
      ASSERT_EQ(N,scalar_result); 
diff --git a/lib/kokkos/core/unit_test/TestReducers.hpp b/lib/kokkos/core/unit_test/TestReducers.hpp
index 7270ea3375..1d77574412 100644
--- a/lib/kokkos/core/unit_test/TestReducers.hpp
+++ b/lib/kokkos/core/unit_test/TestReducers.hpp
@@ -319,6 +319,7 @@ struct TestReducers {
       sum_view() = init;
       Kokkos::Sum< Scalar > reducer_view( sum_view );
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
+      Kokkos::fence();
 
       Scalar sum_view_scalar = sum_view();
       ASSERT_EQ( sum_view_scalar, reference_sum );
@@ -365,6 +366,7 @@ struct TestReducers {
       prod_view() = init;
       Kokkos::Prod< Scalar > reducer_view( prod_view );
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
+      Kokkos::fence();
 
       Scalar prod_view_scalar = prod_view();
       ASSERT_EQ( prod_view_scalar, reference_prod );
@@ -412,6 +414,7 @@ struct TestReducers {
       min_view() = init;
       Kokkos::Min< Scalar > reducer_view( min_view );
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
+      Kokkos::fence();
 
       Scalar min_view_scalar = min_view();
       ASSERT_EQ( min_view_scalar, reference_min );
@@ -459,6 +462,7 @@ struct TestReducers {
       max_view() = init;
       Kokkos::Max< Scalar > reducer_view( max_view );
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
+      Kokkos::fence();
 
       Scalar max_view_scalar = max_view();
       ASSERT_EQ( max_view_scalar, reference_max );
@@ -517,6 +521,7 @@ struct TestReducers {
       Kokkos::View< value_type, Kokkos::HostSpace > min_view( "View" );
       Kokkos::MinLoc< Scalar, int > reducer_view( min_view );
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
+      Kokkos::fence();
 
       value_type min_view_scalar = min_view();
       ASSERT_EQ( min_view_scalar.val, reference_min );
@@ -577,6 +582,7 @@ struct TestReducers {
       Kokkos::View< value_type, Kokkos::HostSpace > max_view( "View" );
       Kokkos::MaxLoc< Scalar, int > reducer_view( max_view );
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
+      Kokkos::fence();
 
       value_type max_view_scalar = max_view();
       ASSERT_EQ( max_view_scalar.val, reference_max );
@@ -687,6 +693,7 @@ struct TestReducers {
        Kokkos::View< value_type, Kokkos::HostSpace > minmax_view( "View" );
        Kokkos::MinMaxLoc< Scalar, int > reducer_view( minmax_view );
        Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
+       Kokkos::fence();
 
        value_type minmax_view_scalar = minmax_view();
        ASSERT_EQ( minmax_view_scalar.min_val, reference_min );
@@ -740,6 +747,7 @@ struct TestReducers {
       band_view() = init;
       Kokkos::BAnd< Scalar > reducer_view( band_view );
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
+      Kokkos::fence();
 
       Scalar band_view_scalar = band_view();
       ASSERT_EQ( band_view_scalar, reference_band );
@@ -786,6 +794,7 @@ struct TestReducers {
       bor_view() = init;
       Kokkos::BOr< Scalar > reducer_view( bor_view );
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
+      Kokkos::fence();
 
       Scalar bor_view_scalar = bor_view();
       ASSERT_EQ( bor_view_scalar, reference_bor );
@@ -832,6 +841,7 @@ struct TestReducers {
       land_view() = init;
       Kokkos::LAnd< Scalar > reducer_view( land_view );
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
+      Kokkos::fence();
 
       Scalar land_view_scalar = land_view();
       ASSERT_EQ( land_view_scalar, reference_land );
@@ -878,6 +888,7 @@ struct TestReducers {
       lor_view() = init;
       Kokkos::LOr< Scalar > reducer_view( lor_view );
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
+      Kokkos::fence();
 
       Scalar lor_view_scalar = lor_view();
       ASSERT_EQ( lor_view_scalar, reference_lor );
diff --git a/lib/kokkos/core/unit_test/TestScan.hpp b/lib/kokkos/core/unit_test/TestScan.hpp
index e021ed09f5..eaebb254a7 100644
--- a/lib/kokkos/core/unit_test/TestScan.hpp
+++ b/lib/kokkos/core/unit_test/TestScan.hpp
@@ -96,6 +96,7 @@ struct TestScan {
 
     long long int total = 0;
     Kokkos::parallel_scan( N, *this, total );
+
     run_check( size_t( ( N+1 )*N/2 ), size_t( total ) );
     check_error();
   }
@@ -109,6 +110,8 @@ struct TestScan {
     errors = errors_a;
     
     Kokkos::parallel_scan( exec_policy( Start , N ) , *this );
+    Kokkos::fence();
+
     check_error();
   }
 
@@ -138,7 +141,7 @@ TEST_F( TEST_CATEGORY, scan )
   TestScan< TEST_EXECSPACE >( 0 );
   TestScan< TEST_EXECSPACE >( 100000 );
   TestScan< TEST_EXECSPACE >( 10000000 );
-  TEST_EXECSPACE::fence();
+  TEST_EXECSPACE().fence();
 }
 
 
@@ -153,7 +156,7 @@ TEST_F( TEST_CATEGORY, scan )
   TestScanFunctor( 1000000 );
   TestScanFunctor( 10000000 );
 
-  TEST_EXECSPACE::fence();
+  TEST_EXECSPACE().fence();
 }*/
 
 
diff --git a/lib/kokkos/core/unit_test/TestSharedAlloc.hpp b/lib/kokkos/core/unit_test/TestSharedAlloc.hpp
index 1a942b89c8..c475fe55dc 100644
--- a/lib/kokkos/core/unit_test/TestSharedAlloc.hpp
+++ b/lib/kokkos/core/unit_test/TestSharedAlloc.hpp
@@ -107,6 +107,8 @@ void test_shared_alloc()
       ASSERT_EQ( r[i], RecordMemS::get_record( r[i]->data() ) );
     });
 
+    Kokkos::fence();
+
 #ifdef KOKKOS_DEBUG
     // Sanity check for the whole set of allocation records to which this record belongs.
     RecordBase::is_sane( r[0] );
@@ -120,6 +122,8 @@ void test_shared_alloc()
 #endif
       }
     });
+
+    Kokkos::fence();
   }
 
   {
@@ -145,6 +149,8 @@ void test_shared_alloc()
       ASSERT_EQ( r[i], RecordMemS::get_record( r[i]->data() ) );
     });
 
+    Kokkos::fence();
+
 #ifdef KOKKOS_DEBUG
     RecordBase::is_sane( r[0] );
 #endif
@@ -157,6 +163,8 @@ void test_shared_alloc()
       }
     });
 
+    Kokkos::fence();
+
     ASSERT_EQ( destroy_count, int( N ) );
   }
 
@@ -196,12 +204,14 @@ void test_shared_alloc()
         ASSERT_EQ( track.use_count(), 1 );
       }
 
-      Kokkos::parallel_for( range, [=] ( size_t i ) {
+      Kokkos::parallel_for( range, [=] ( size_t ) {
         Tracker local_tracker;
         local_tracker.assign_allocated_record_to_uninitialized( rec );
         ASSERT_GT( rec->use_count(), 1 );
       });
 
+      Kokkos::fence();
+
       ASSERT_EQ( rec->use_count(), 1 );
       ASSERT_EQ( track.use_count(), 1 );
 
diff --git a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
index ac32a01fb8..361e8da9e1 100644
--- a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
+++ b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
@@ -47,11 +47,15 @@
 #include <Kokkos_Macros.hpp>
 #if defined( KOKKOS_ENABLE_TASKDAG )
 #include <Kokkos_Core.hpp>
+#include <impl/Kokkos_FixedBufferMemoryPool.hpp>
 #include <cstdio>
 #include <iostream>
 #include <cmath>
 
 
+//==============================================================================
+// <editor-fold desc="TestFib"> {{{1
+
 namespace TestTaskScheduler {
 
 namespace {
@@ -72,29 +76,30 @@ long eval_fib( long n )
 
 }
 
-template< typename Space >
+template< typename Scheduler >
 struct TestFib
 {
-  typedef Kokkos::TaskScheduler< Space >  sched_type;
-  typedef Kokkos::Future< long, Space >   future_type;
-  typedef long                            value_type;
+  using sched_type = Scheduler;
+  using future_type = Kokkos::BasicFuture< long, Scheduler >;
+  using value_type = long;
 
-  sched_type  sched;
   future_type fib_m1;
   future_type fib_m2;
   const value_type n;
 
   KOKKOS_INLINE_FUNCTION
-  TestFib( const sched_type & arg_sched, const value_type arg_n )
-    : sched( arg_sched ), fib_m1(), fib_m2(), n( arg_n ) {}
+  TestFib( const value_type arg_n )
+    : fib_m1(), fib_m2(), n( arg_n ) {}
 
   KOKKOS_INLINE_FUNCTION
-  void operator()( typename sched_type::member_type &, value_type & result )
+  void operator()( typename sched_type::member_type & member, value_type & result )
   {
 #if 0
     printf( "\nTestFib(%ld) %d %d\n", n, int( !fib_m1.is_null() ), int( !fib_m2.is_null() ) );
 #endif
 
+    auto& sched = member.scheduler();
+
     if ( n < 2 ) {
       result = n;
     }
@@ -107,13 +112,13 @@ struct TestFib
       // path to completion.
 
       fib_m2 = Kokkos::task_spawn( Kokkos::TaskSingle( sched, Kokkos::TaskPriority::High )
-                                 , TestFib( sched, n - 2 ) );
+                                 , TestFib( n - 2 ) );
 
       fib_m1 = Kokkos::task_spawn( Kokkos::TaskSingle( sched )
-                                 , TestFib( sched, n - 1 ) );
+                                 , TestFib( n - 1 ) );
 
-      Kokkos::Future< Space > dep[] = { fib_m1, fib_m2 };
-      Kokkos::Future< Space > fib_all = Kokkos::when_all( dep, 2 );
+      Kokkos::BasicFuture<void, Scheduler> dep[] = { fib_m1, fib_m2 };
+      Kokkos::BasicFuture<void, Scheduler> fib_all = sched.when_all( dep, 2 );
 
       if ( !fib_m2.is_null() && !fib_m1.is_null() && !fib_all.is_null() ) {
         // High priority to retire this branch.
@@ -123,9 +128,9 @@ struct TestFib
 #if 1
         printf( "TestFib(%ld) insufficient memory alloc_capacity(%d) task_max(%d) task_accum(%ld)\n"
                , n
-               , sched.allocation_capacity()
-               , sched.allocated_task_count_max()
-               , sched.allocated_task_count_accum()
+               , 0 //sched.allocation_capacity()
+               , 0 //sched.allocated_task_count_max()
+               , 0l //sched.allocated_task_count_accum()
                );
 #endif
 
@@ -149,12 +154,18 @@ struct TestFib
                          , std::min(size_t(MaxBlockSize),MemoryCapacity)
                          , std::min(size_t(SuperBlockSize),MemoryCapacity) );
 
-    future_type f = Kokkos::host_spawn( Kokkos::TaskSingle( root_sched )
-                                      , TestFib( root_sched, i ) );
+    {
+      future_type f = Kokkos::host_spawn( Kokkos::TaskSingle( root_sched )
+                                        , TestFib( i ) );
+
+      Kokkos::wait( root_sched );
+
+      ASSERT_EQ( eval_fib( i ), f.get() );
+    }
+
+    ASSERT_EQ(root_sched.queue().allocation_count(), 0);
 
-    Kokkos::wait( root_sched );
 
-    ASSERT_EQ( eval_fib( i ), f.get() );
 
 #if 0
     fprintf( stdout, "\nTestFib::run(%d) spawn_size(%d) when_all_size(%d) alloc_capacity(%d) task_max(%d) task_accum(%ld)\n"
@@ -172,32 +183,36 @@ struct TestFib
 
 } // namespace TestTaskScheduler
 
+// </editor-fold> end TestFib }}}1
+//==============================================================================
+
 //----------------------------------------------------------------------------
 
+//==============================================================================
+// <editor-fold desc="TestTaskDependence"> {{{1
+
 namespace TestTaskScheduler {
 
-template< class Space >
+template< class Scheduler >
 struct TestTaskDependence {
-  typedef Kokkos::TaskScheduler< Space >  sched_type;
-  typedef Kokkos::Future< Space >         future_type;
-  typedef Kokkos::View< long, Space >     accum_type;
+  typedef Scheduler  sched_type;
+  typedef Kokkos::BasicFuture< void, Scheduler > future_type;
+  typedef Kokkos::View< long, typename sched_type::execution_space >     accum_type;
   typedef void                            value_type;
 
-  sched_type  m_sched;
   accum_type  m_accum;
   long        m_count;
 
   KOKKOS_INLINE_FUNCTION
   TestTaskDependence( long n
-                    , const sched_type & arg_sched
                     , const accum_type & arg_accum )
-    : m_sched( arg_sched )
-    , m_accum( arg_accum )
+    : m_accum( arg_accum )
     , m_count( n ) {}
 
   KOKKOS_INLINE_FUNCTION
-  void operator()( typename sched_type::member_type & )
+  void operator()( typename sched_type::member_type & member )
   {
+    auto& sched = member.scheduler();
     enum { CHUNK = 8 };
     const int n = CHUNK < m_count ? CHUNK : m_count;
 
@@ -206,14 +221,14 @@ struct TestTaskDependence {
       const int increment = ( m_count + n - 1 ) / n;
 
       future_type f =
-        m_sched.when_all( n , [this,increment]( int i ) {
+        sched.when_all( n , [this,&member,increment]( int i ) {
           const long inc   = increment ;
           const long begin = i * inc ;
           const long count = begin + inc < m_count ? inc : m_count - begin ;
 
           return Kokkos::task_spawn
-            ( Kokkos::TaskSingle( m_sched )
-            , TestTaskDependence( count, m_sched, m_accum ) );
+            ( Kokkos::TaskSingle( member.scheduler() )
+            , TestTaskDependence( count, m_accum ) );
         });
 
       m_count = 0;
@@ -244,7 +259,7 @@ struct TestTaskDependence {
 
     typename accum_type::HostMirror host_accum = Kokkos::create_mirror_view( accum );
 
-    Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestTaskDependence( n, sched, accum ) );
+    Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestTaskDependence( n, accum ) );
 
     Kokkos::wait( sched );
 
@@ -256,22 +271,25 @@ struct TestTaskDependence {
 
 } // namespace TestTaskScheduler
 
+// </editor-fold> end TestTaskDependence }}}1
+//==============================================================================
+
 //----------------------------------------------------------------------------
 
 namespace TestTaskScheduler {
 
-template< class ExecSpace >
+template< class Scheduler >
 struct TestTaskTeam {
   //enum { SPAN = 8 };
   enum { SPAN = 33 };
   //enum { SPAN = 1 };
 
   typedef void                                value_type;
-  typedef Kokkos::TaskScheduler< ExecSpace >  sched_type;
-  typedef Kokkos::Future< ExecSpace >         future_type;
+  using sched_type = Scheduler;
+  using future_type = Kokkos::BasicFuture<void, sched_type>;
+  using ExecSpace = typename sched_type::execution_space;
   typedef Kokkos::View< long*, ExecSpace >    view_type;
 
-  sched_type   sched;
   future_type  future;
 
   view_type   parfor_result;
@@ -281,14 +299,12 @@ struct TestTaskTeam {
   const long  nvalue;
 
   KOKKOS_INLINE_FUNCTION
-  TestTaskTeam( const sched_type & arg_sched
-              , const view_type  & arg_parfor_result
+  TestTaskTeam( const view_type  & arg_parfor_result
               , const view_type  & arg_parreduce_check
               , const view_type  & arg_parscan_result
               , const view_type  & arg_parscan_check
               , const long         arg_nvalue )
-    : sched( arg_sched )
-    , future()
+    : future()
     , parfor_result( arg_parfor_result )
     , parreduce_check( arg_parreduce_check )
     , parscan_result( arg_parscan_result )
@@ -298,21 +314,22 @@ struct TestTaskTeam {
   KOKKOS_INLINE_FUNCTION
   void operator()( typename sched_type::member_type & member )
   {
+    auto& sched = member.scheduler();
     const long end   = nvalue + 1;
+    // begin = max(end - SPAN, 0);
     const long begin = 0 < end - SPAN ? end - SPAN : 0;
 
     if ( 0 < begin && future.is_null() ) {
       if ( member.team_rank() == 0 ) {
         future = Kokkos::task_spawn( Kokkos::TaskTeam( sched )
-                                   , TestTaskTeam( sched
-                                                 , parfor_result
+                                   , TestTaskTeam( parfor_result
                                                  , parreduce_check
                                                  , parscan_result
                                                  , parscan_check
                                                  , begin - 1 )
                                    );
 
-        #ifndef __HCC_ACCELERATOR__
+        #if !defined(__HCC_ACCELERATOR__) && !defined(__CUDA_ARCH__)
         assert( !future.is_null() );
         #endif
 
@@ -449,8 +466,7 @@ struct TestTaskTeam {
       host_parscan_check = Kokkos::create_mirror_view( root_parscan_check );
 
     future_type f = Kokkos::host_spawn( Kokkos::TaskTeam( root_sched )
-                                      , TestTaskTeam( root_sched
-                                                    , root_parfor_result
+                                      , TestTaskTeam( root_parfor_result
                                                     , root_parreduce_check
                                                     , root_parscan_result
                                                     , root_parscan_check
@@ -492,27 +508,25 @@ struct TestTaskTeam {
   }
 };
 
-template< class ExecSpace >
+template< class Scheduler >
 struct TestTaskTeamValue {
   enum { SPAN = 8 };
 
   typedef long                                     value_type;
-  typedef Kokkos::TaskScheduler< ExecSpace >       sched_type;
-  typedef Kokkos::Future< value_type, ExecSpace >  future_type;
+  using sched_type = Scheduler;
+  using future_type = Kokkos::BasicFuture< value_type, sched_type >;
+  using ExecSpace = typename sched_type::execution_space;
   typedef Kokkos::View< long*, ExecSpace >         view_type;
 
-  sched_type   sched;
   future_type  future;
 
   view_type   result;
   const long  nvalue;
 
   KOKKOS_INLINE_FUNCTION
-  TestTaskTeamValue( const sched_type & arg_sched
-                   , const view_type  & arg_result
+  TestTaskTeamValue( const view_type  & arg_result
                    , const long         arg_nvalue )
-    : sched( arg_sched )
-    , future()
+    : future()
     , result( arg_result )
     , nvalue( arg_nvalue ) {}
 
@@ -523,12 +537,16 @@ struct TestTaskTeamValue {
     const long end   = nvalue + 1;
     const long begin = 0 < end - SPAN ? end - SPAN : 0;
 
+    auto& sched = member.scheduler();
+
     if ( 0 < begin && future.is_null() ) {
       if ( member.team_rank() == 0 ) {
-        future = sched.task_spawn( TestTaskTeamValue( sched, result, begin - 1 )
+        future = sched.task_spawn( TestTaskTeamValue( result, begin - 1 )
                                  , Kokkos::TaskTeam );
 
+        #if !defined(__HCC_ACCELERATOR__) && !defined(__CUDA_ARCH__)
         assert( !future.is_null() );
+        #endif
 
         sched.respawn( this , future );
       }
@@ -565,7 +583,7 @@ struct TestTaskTeamValue {
 
     typename view_type::HostMirror host_result = Kokkos::create_mirror_view( root_result );
 
-    future_type fv = root_sched.host_spawn( TestTaskTeamValue( root_sched, root_result, n )
+    future_type fv = root_sched.host_spawn( TestTaskTeamValue( root_result, n )
                                           , Kokkos::TaskTeam );
 
     Kokkos::wait( root_sched );
@@ -594,31 +612,30 @@ struct TestTaskTeamValue {
 
 namespace TestTaskScheduler {
 
-template< class Space >
+template< class Scheduler >
 struct TestTaskSpawnWithPool {
-  typedef Kokkos::TaskScheduler< Space >  sched_type;
-  typedef Kokkos::Future< Space >         future_type;
+  using sched_type = Scheduler;
+  using future_type = Kokkos::BasicFuture<void, sched_type>;
   typedef void                            value_type;
+  using Space = typename sched_type::execution_space;
 
-  sched_type   m_sched ;
   int  m_count ;
   Kokkos::MemoryPool<Space> m_pool ;
 
   KOKKOS_INLINE_FUNCTION
-  TestTaskSpawnWithPool( const sched_type & arg_sched
-               , const int & arg_count
-               , const Kokkos::MemoryPool<Space> & arg_pool
-               )
-    : m_sched( arg_sched )
-    , m_count( arg_count )
+  TestTaskSpawnWithPool(
+    const int & arg_count,
+    const Kokkos::MemoryPool<Space> & arg_pool
+  )
+    : m_count( arg_count )
     , m_pool( arg_pool )
     {}
 
   KOKKOS_INLINE_FUNCTION
-  void operator()( typename sched_type::member_type & )
+  void operator()( typename sched_type::member_type & member )
   {
     if ( m_count ) {
-      Kokkos::task_spawn( Kokkos::TaskSingle( m_sched ) , TestTaskSpawnWithPool( m_sched , m_count - 1, m_pool ) );
+      Kokkos::task_spawn( Kokkos::TaskSingle( member.scheduler() ) , TestTaskSpawnWithPool( m_count - 1, m_pool ) );
     }
   }
 
@@ -639,7 +656,7 @@ struct TestTaskSpawnWithPool {
 
     using other_memory_space = typename Space::memory_space;
     Kokkos::MemoryPool<Space> pool(other_memory_space(), 10000, 100, 200, 1000);
-    auto f = Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestTaskSpawnWithPool( sched, 3, pool ) );
+    auto f = Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestTaskSpawnWithPool( 3, pool ) );
 
     Kokkos::wait( sched );
   }
@@ -647,36 +664,307 @@ struct TestTaskSpawnWithPool {
 
 }
 
-namespace Test {
+//----------------------------------------------------------------------------
 
-TEST_F( TEST_CATEGORY, task_fib )
-{
-  const int N = 27 ;
-  for ( int i = 0; i < N; ++i ) {
-    TestTaskScheduler::TestFib< TEST_EXECSPACE >::run( i , ( i + 1 ) * ( i + 1 ) * 2000 );
+namespace TestTaskScheduler {
+
+template< class Scheduler >
+struct TestTaskCtorsDevice {
+  using sched_type = Scheduler;
+  using future_type = Kokkos::BasicFuture<void, sched_type>;
+  using value_type = void;
+  using Space = typename sched_type::execution_space;
+
+  int m_count;
+
+  KOKKOS_INLINE_FUNCTION
+  TestTaskCtorsDevice(const int & arg_count) : m_count(arg_count) { }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(typename sched_type::member_type& member )
+  {
+    // Note: Default construction on the device is not allowed
+    if(m_count == 4) {
+      Kokkos::task_spawn(
+        Kokkos::TaskSingle(member.scheduler()),
+        TestTaskCtorsDevice(m_count - 1)
+      );
+    }
+    else if(m_count == 3) {
+      sched_type s = member.scheduler(); // move construct
+      s = member.scheduler(); // move assignment
+      Kokkos::task_spawn(
+        Kokkos::TaskSingle(s),
+        TestTaskCtorsDevice(m_count - 1)
+      );
+    }
+    else if(m_count == 2) {
+      sched_type s3 = member.scheduler(); // move construct from member.scheduler();
+      Kokkos::task_spawn(
+        Kokkos::TaskSingle(s3),
+        TestTaskCtorsDevice(m_count - 1)
+      );
+    }
+    else if(m_count == 1) {
+      sched_type s = member.scheduler(); // move construct from member.scheduler();
+      sched_type s2 = s; // copy construct from s
+      Kokkos::task_spawn(
+        Kokkos::TaskSingle(s2),
+        TestTaskCtorsDevice(m_count - 1)
+      );
+    }
   }
-}
 
-TEST_F( TEST_CATEGORY, task_depend )
-{
-  for ( int i = 0; i < 25; ++i ) {
-    TestTaskScheduler::TestTaskDependence< TEST_EXECSPACE >::run( i );
+  static void run()
+  {
+    using memory_space = typename sched_type::memory_space;
+
+    enum { MemoryCapacity = 16000 };
+    enum { MinBlockSize   =   64 };
+    enum { MaxBlockSize   = 1024 };
+    enum { SuperBlockSize = 4096 };
+
+    sched_type sched(
+      memory_space(), MemoryCapacity, MinBlockSize, MaxBlockSize, SuperBlockSize
+    );
+
+    auto f = Kokkos::host_spawn(
+      Kokkos::TaskSingle(sched),
+      TestTaskCtorsDevice(4)
+    );
+
+    Kokkos::wait(sched);
+
+    // TODO assertions and sanity checks
+
   }
-}
-
-TEST_F( TEST_CATEGORY, task_team )
-{
-  TestTaskScheduler::TestTaskTeam< TEST_EXECSPACE >::run( 1000 );
-  //TestTaskScheduler::TestTaskTeamValue< TEST_EXECSPACE >::run( 1000 ); // Put back after testing.
-}
-
-TEST_F( TEST_CATEGORY, task_with_mempool )
-{
-  TestTaskScheduler::TestTaskSpawnWithPool< TEST_EXECSPACE >::run();
-}
+};
 
 }
 
+//----------------------------------------------------------------------------
+
+
+namespace TestTaskScheduler {
+
+template<class Scheduler>
+struct TestMultipleDependence {
+
+  using sched_type = Scheduler;
+  using future_bool = Kokkos::BasicFuture<bool, sched_type>;
+  using future_int = Kokkos::BasicFuture<int, sched_type>;
+  using value_type = bool;
+  using execution_space = typename sched_type::execution_space;
+
+  enum : int { NPerDepth = 6 };
+  enum : int { NFanout = 3 };
+
+  // xlC doesn't like incomplete aggregate constructors, so we have do do this manually:
+  KOKKOS_INLINE_FUNCTION
+  TestMultipleDependence(int depth, int max_depth)
+    : m_depth(depth),
+      m_max_depth(max_depth),
+      m_dep()
+  { 
+    // gcc 4.8 has an internal compile error when I give the initializer in the class, so I have do do it here
+    for(int i = 0; i < NPerDepth; ++i) {
+      m_result_futures[i] = future_bool();
+    }
+  }
+
+  // xlC doesn't like incomplete aggregate constructors, so we have do do this manually:
+  KOKKOS_INLINE_FUNCTION
+  TestMultipleDependence(int depth, int max_depth, future_int dep)
+    : m_depth(depth),
+      m_max_depth(max_depth),
+      m_dep(dep)
+  { 
+    // gcc 4.8 has an internal compile error when I give the initializer in the class, so I have do do it here
+    for(int i = 0; i < NPerDepth; ++i) {
+      m_result_futures[i] = future_bool();
+    }
+  }
+
+  int m_depth;
+  int m_max_depth;
+  future_int m_dep;
+  future_bool m_result_futures[NPerDepth];
+
+
+  struct TestCheckReady {
+     future_int m_dep;
+     using value_type = bool;
+     KOKKOS_INLINE_FUNCTION
+     void operator()(typename Scheduler::member_type&, bool& value) {
+       // if it was "transiently" ready, this could be false even if we made it a dependence of this task
+       value = m_dep.is_ready();
+       return;
+     }
+  };
+     
+
+  struct TestComputeValue {
+    using value_type = int;
+    KOKKOS_INLINE_FUNCTION
+    void operator()(typename Scheduler::member_type&, int& result) {
+      double value = 0;
+      // keep this one busy for a while
+      for(int i = 0; i < 10000; ++i) {
+        value += i * i / 7.138 / value;
+      }
+      // Do something irrelevant
+      result = int(value) << 2;
+      return;
+    }
+  };
+
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(typename sched_type::member_type & member, bool& value)
+  {
+    if(m_result_futures[0].is_null()) {
+      if (m_depth == 0) {
+        // Spawn one expensive task at the root
+        m_dep = Kokkos::task_spawn(Kokkos::TaskSingle(member.scheduler()), TestComputeValue{});
+      }
+
+      // Then check for it to be ready in a whole bunch of other tasks that race
+      int n_checkers = NPerDepth;
+      if(m_depth < m_max_depth) {
+        n_checkers -= NFanout;
+        for(int i = n_checkers; i < NPerDepth; ++i) {
+          m_result_futures[i] = Kokkos::task_spawn(Kokkos::TaskSingle(member.scheduler()),
+            TestMultipleDependence<Scheduler>(m_depth + 1, m_max_depth, m_dep)
+          );
+        }
+      }
+
+      for(int i = 0; i < n_checkers; ++i) {
+        m_result_futures[i] = member.scheduler().spawn(Kokkos::TaskSingle(m_dep), TestCheckReady{m_dep});
+      }
+      auto done = member.scheduler().when_all(m_result_futures, NPerDepth);
+      Kokkos::respawn(this, done);
+
+      return;
+    }
+    else {
+      value = true;
+      for(int i = 0; i < NPerDepth; ++i) {
+        value = value && !m_result_futures[i].is_null();
+        if(value) {
+          value = value && m_result_futures[i].get();
+        }
+      }
+      return;
+    }
+  }
+
+  static void run(int depth)
+  {
+    typedef typename sched_type::memory_space memory_space;
+
+    enum { MemoryCapacity = 1 << 30 };
+    enum { MinBlockSize   =   64 };
+    enum { MaxBlockSize   = 1024 };
+    enum { SuperBlockSize = 4096 };
+
+    sched_type sched( memory_space()
+                    , MemoryCapacity
+                    , MinBlockSize
+                    , MaxBlockSize
+                    , SuperBlockSize );
+
+    auto f = Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestMultipleDependence<Scheduler>( 0, depth )  );
+
+    Kokkos::wait( sched );
+
+    ASSERT_TRUE( f.get() );
+
+  }
+};
+
+}
+
+//----------------------------------------------------------------------------
+
+#define KOKKOS_PP_CAT_IMPL(x, y) x ## y
+#define KOKKOS_TEST_WITH_SUFFIX(x, y) KOKKOS_PP_CAT_IMPL(x, y)
+
+#define TEST_SCHEDULER_SUFFIX _deprecated
+#define TEST_SCHEDULER Kokkos::DeprecatedTaskScheduler<TEST_EXECSPACE>
+#include "TestTaskScheduler_single.hpp"
+#undef TEST_SCHEDULER
+#undef TEST_SCHEDULER_SUFFIX
+
+#define TEST_SCHEDULER_SUFFIX _deprecated_multiple
+#define TEST_SCHEDULER Kokkos::DeprecatedTaskSchedulerMultiple<TEST_EXECSPACE>
+#include "TestTaskScheduler_single.hpp"
+#undef TEST_SCHEDULER
+#undef TEST_SCHEDULER_SUFFIX
+
+
+#define TEST_SCHEDULER_SUFFIX _single
+#define TEST_SCHEDULER Kokkos::TaskScheduler<TEST_EXECSPACE>
+#include "TestTaskScheduler_single.hpp"
+#undef TEST_SCHEDULER
+#undef TEST_SCHEDULER_SUFFIX
+
+#define TEST_SCHEDULER_SUFFIX _multiple
+#define TEST_SCHEDULER Kokkos::TaskSchedulerMultiple<TEST_EXECSPACE>
+#include "TestTaskScheduler_single.hpp"
+#undef TEST_SCHEDULER
+#undef TEST_SCHEDULER_SUFFIX
+
+
+#define TEST_SCHEDULER_SUFFIX _chase_lev
+#define TEST_SCHEDULER Kokkos::ChaseLevTaskScheduler<TEST_EXECSPACE>
+#include "TestTaskScheduler_single.hpp"
+#undef TEST_SCHEDULER
+#undef TEST_SCHEDULER_SUFFIX
+
+#if 0
+#define TEST_SCHEDULER_SUFFIX _fixed_mempool
+#define TEST_SCHEDULER \
+      Kokkos::SimpleTaskScheduler< \
+        TEST_EXECSPACE, \
+        Kokkos::Impl::SingleTaskQueue< \
+          TEST_EXECSPACE, \
+          Kokkos::Impl::default_tasking_memory_space_for_execution_space_t<TEST_EXECSPACE>, \
+          Kokkos::Impl::TaskQueueTraitsLockBased, \
+          Kokkos::Impl::FixedBlockSizeMemoryPool< \
+            Kokkos::Device<TEST_EXECSPACE, Kokkos::Impl::default_tasking_memory_space_for_execution_space_t<TEST_EXECSPACE>>, \
+            128, \
+            16 \
+          > \
+        > \
+      >
+#include "TestTaskScheduler_single.hpp"
+#undef TEST_SCHEDULER
+#undef TEST_SCHEDULER_SUFFIX
+
+#define TEST_SCHEDULER_SUFFIX _fixed_mempool_multiple
+#define TEST_SCHEDULER \
+      Kokkos::SimpleTaskScheduler< \
+        TEST_EXECSPACE, \
+        Kokkos::Impl::MultipleTaskQueue< \
+          TEST_EXECSPACE, \
+          Kokkos::Impl::default_tasking_memory_space_for_execution_space_t<TEST_EXECSPACE>, \
+          Kokkos::Impl::TaskQueueTraitsLockBased, \
+          Kokkos::Impl::FixedBlockSizeMemoryPool< \
+            Kokkos::Device<TEST_EXECSPACE, Kokkos::Impl::default_tasking_memory_space_for_execution_space_t<TEST_EXECSPACE>>, \
+            128, \
+            16 \
+          > \
+        > \
+      >
+#include "TestTaskScheduler_single.hpp"
+#undef TEST_SCHEDULER
+#undef TEST_SCHEDULER_SUFFIX
+#endif
+
+#undef KOKKOS_TEST_WITH_SUFFIX
+#undef KOKKOS_PP_CAT_IMPL
+
 #endif // #if defined( KOKKOS_ENABLE_TASKDAG )
 #endif // #ifndef KOKKOS_UNITTEST_TASKSCHEDULER_HPP
 
diff --git a/lib/kokkos/core/unit_test/TestTaskScheduler_single.hpp b/lib/kokkos/core/unit_test/TestTaskScheduler_single.hpp
new file mode 100644
index 0000000000..6ac9a6d740
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestTaskScheduler_single.hpp
@@ -0,0 +1,92 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_fib, TEST_SCHEDULER_SUFFIX) )
+{
+  const int N = 27 ;
+  for ( int i = 0; i < N; ++i ) {
+    TestTaskScheduler::TestFib< TEST_SCHEDULER >::run( i , ( i + 1 ) * ( i + 1 ) * 64000 );
+  }
+}
+
+TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_depend, TEST_SCHEDULER_SUFFIX) )
+{
+  for ( int i = 0; i < 25; ++i ) {
+    TestTaskScheduler::TestTaskDependence< TEST_SCHEDULER >::run( i );
+  }
+}
+
+TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_team, TEST_SCHEDULER_SUFFIX) )
+{
+  TestTaskScheduler::TestTaskTeam< TEST_SCHEDULER >::run( 1000 );
+  //TestTaskScheduler::TestTaskTeamValue< TEST_EXECSPACE >::run( 1000 ); // Put back after testing.
+}
+
+TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_with_mempool, TEST_SCHEDULER_SUFFIX) )
+{
+  TestTaskScheduler::TestTaskSpawnWithPool<TEST_SCHEDULER>::run();
+}
+
+TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_multiple_depend, TEST_SCHEDULER_SUFFIX) )
+{
+  for ( int i = 2; i < 6; ++i ) {
+    TestTaskScheduler::TestMultipleDependence<TEST_SCHEDULER>::run( i );
+  }
+}
+
+TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_scheduler_ctors, TEST_SCHEDULER_SUFFIX) )
+{
+  TEST_SCHEDULER sched;
+  TEST_SCHEDULER sched2 = sched;
+  sched = sched2;
+}
+
+TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_scheduer_ctors_device, TEST_SCHEDULER_SUFFIX) )
+{
+  TestTaskScheduler::TestTaskCtorsDevice<TEST_SCHEDULER>::run();
+}
+
+
+} // end namespace Test
\ No newline at end of file
diff --git a/lib/kokkos/core/unit_test/TestTeam.hpp b/lib/kokkos/core/unit_test/TestTeam.hpp
index 487a4d581c..5f325eb905 100644
--- a/lib/kokkos/core/unit_test/TestTeam.hpp
+++ b/lib/kokkos/core/unit_test/TestTeam.hpp
@@ -72,6 +72,7 @@ struct TestTeamPolicy {
     const int tid = member.team_rank() + member.team_size() * member.league_rank();
 
     m_flags( member.team_rank(), member.league_rank() ) = tid;
+    static_assert((std::is_same<typename team_member::execution_space,ExecSpace>::value),"TeamMember::execution_space is not the same as TeamPolicy<>::execution_space");
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -265,7 +266,7 @@ public:
       Kokkos::parallel_reduce( team_exec, functor_type( nwork ), tmp );
     }
 
-    execution_space::fence();
+    execution_space().fence();
 
     for ( unsigned i = 0; i < Repeat; ++i ) {
       for ( unsigned j = 0; j < Count; ++j ) {
@@ -391,7 +392,7 @@ public:
       Kokkos::deep_copy( functor.accum, total );
 
       Kokkos::parallel_reduce( team_exec, functor, result_type( & error ) );
-      DeviceType::fence();
+      DeviceType().fence();
 
       Kokkos::deep_copy( accum, functor.accum );
       Kokkos::deep_copy( total, functor.total );
@@ -400,7 +401,7 @@ public:
       ASSERT_EQ( total, accum );
     }
 
-    execution_space::fence();
+    execution_space().fence();
   }
 };
 
@@ -495,6 +496,7 @@ struct TestSharedTeam {
     typename Functor::value_type error_count = 0;
 
     Kokkos::parallel_reduce( team_exec, Functor(), result_type( & error_count ) );
+    Kokkos::fence();
 
     ASSERT_EQ( error_count, 0 );
   }
@@ -569,6 +571,8 @@ struct TestLambdaSharedTeam {
       }
     }, result_type( & error_count ) );
 
+    Kokkos::fence();
+
     ASSERT_EQ( error_count, 0 );
   }
 };
@@ -679,6 +683,7 @@ struct TestScratchTeam {
     Kokkos::parallel_reduce( team_exec.set_scratch_size( 1, Kokkos::PerTeam( team_scratch_size ),
                                                          Kokkos::PerThread( thread_scratch_size ) ),
                              Functor(), result_type( & error_count ) );
+    Kokkos::fence();
     ASSERT_EQ( error_count, 0 );
   }
 };
@@ -822,7 +827,6 @@ struct ClassNoShmemSizeFunction {
       Kokkos::TeamPolicy< TagReduce, ExecSpace, ScheduleType > policy( 10, team_size, 16 );
 
       Kokkos::parallel_reduce( policy.set_scratch_size( 0, Kokkos::PerTeam( per_team0 ), Kokkos::PerThread( per_thread0 ) ).set_scratch_size( 1, Kokkos::PerTeam( per_team1 ), Kokkos::PerThread( per_thread1 ) ), *this, error );
-      Kokkos::fence();
 
       ASSERT_EQ( error, 0 );
     }
@@ -877,7 +881,6 @@ struct ClassWithShmemSizeFunction {
       Kokkos::parallel_reduce( policy.set_scratch_size( 1, Kokkos::PerTeam( per_team1 ),
                                                         Kokkos::PerThread( per_thread1 ) ),
                                *this, error );
-      Kokkos::fence();
 
       ASSERT_EQ( error, 0 );
     }
@@ -929,7 +932,6 @@ void test_team_mulit_level_scratch_test_lambda() {
     count += test_team_mulit_level_scratch_loop_body< ExecSpace >( team );
   }, error );
   ASSERT_EQ( error, 0 );
-  Kokkos::fence();
 #endif
 #endif
 }
diff --git a/lib/kokkos/core/unit_test/TestTeamVector.hpp b/lib/kokkos/core/unit_test/TestTeamVector.hpp
index 498d156db3..45433012f9 100644
--- a/lib/kokkos/core/unit_test/TestTeamVector.hpp
+++ b/lib/kokkos/core/unit_test/TestTeamVector.hpp
@@ -290,17 +290,23 @@ struct functor_team_reduce {
   functor_team_reduce( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
 
   typedef typename ExecutionSpace::scratch_memory_space shmem_space;
-  typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_int;
-  unsigned team_shmem_size( int team_size ) const { return shared_int::shmem_size(team_size*13); }
+  typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_scalar_t;
+  unsigned team_shmem_size( int team_size ) const { return shared_scalar_t::shmem_size(team_size*13); }
 
   KOKKOS_INLINE_FUNCTION
   void operator()( typename policy_type::member_type team ) const {
     Scalar value = Scalar();
+    shared_scalar_t shared_value(team.team_scratch(0),1);
 
     Kokkos::parallel_reduce( Kokkos::TeamThreadRange( team, 131 ), [&] ( int i, Scalar & val )
     {
       val += i - team.league_rank() + team.league_size() + team.team_size();
     }, value );
+    
+    Kokkos::parallel_reduce( Kokkos::TeamThreadRange( team, 131 ), [&] ( int i, Scalar & val )
+    {
+      val += i - team.league_rank() + team.league_size() + team.team_size();
+    }, shared_value(0) );
 
     team.team_barrier();
 
@@ -314,11 +320,20 @@ struct functor_team_reduce {
 
       if ( test != value ) {
         if ( team.league_rank() == 0 ) {
-          printf( "FAILED team_parallel_reduce %i %i %f %f %lu\n",
+          printf( "FAILED team_parallel_reduce %i %i %lf %lf %lu\n",
                   team.league_rank(), team.team_rank(),
                   static_cast<double>( test ), static_cast<double>( value ), sizeof( Scalar ) );
         }
 
+        flag() = 1;
+      }
+      if ( test != shared_value(0) ) {
+        if ( team.league_rank() == 0 ) {
+          printf( "FAILED team_parallel_reduce with shared result %i %i %lf %lf %lu\n",
+                  team.league_rank(), team.team_rank(),
+                  static_cast<double>( test ), static_cast<double>( shared_value(0) ), sizeof( Scalar ) );
+        }
+
         flag() = 1;
       }
     });
@@ -335,12 +350,13 @@ struct functor_team_reduce_reducer {
   functor_team_reduce_reducer( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
 
   typedef typename ExecutionSpace::scratch_memory_space shmem_space;
-  typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_int;
-  unsigned team_shmem_size( int team_size ) const { return shared_int::shmem_size(team_size*13); }
+  typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_scalar_t;
+  unsigned team_shmem_size( int team_size ) const { return shared_scalar_t::shmem_size(team_size*13); }
 
   KOKKOS_INLINE_FUNCTION
   void operator()( typename policy_type::member_type team ) const {
     Scalar value = 0;
+    shared_scalar_t shared_value(team.team_scratch(0),1);
 
     Kokkos::parallel_reduce( Kokkos::TeamThreadRange( team, 131 ), [&] ( int i, Scalar & val )
     {
@@ -348,6 +364,13 @@ struct functor_team_reduce_reducer {
     },
       Kokkos::Sum<Scalar>(value)
     );
+    
+    Kokkos::parallel_reduce( Kokkos::TeamThreadRange( team, 131 ), [&] ( int i, Scalar & val )
+    {
+      val += i - team.league_rank() + team.league_size() + team.team_size();
+    },
+      Kokkos::Sum<Scalar>(shared_value(0))
+    );
 
     team.team_barrier();
 
@@ -360,12 +383,19 @@ struct functor_team_reduce_reducer {
       }
 
       if ( test != value ) {
-        printf( "FAILED team_vector_parallel_reduce_reducer %i %i %f %f\n",
+        printf( "FAILED team_vector_parallel_reduce_reducer %i %i %lf %lf\n",
                 team.league_rank(), team.team_rank(),
                 static_cast<double>( test ), static_cast<double>( value ) );
 
         flag() = 1;
       }
+      if ( test != shared_value(0) ) {
+        printf( "FAILED team_vector_parallel_reduce_reducer shared value %i %i %lf %lf\n",
+                team.league_rank(), team.team_rank(),
+                static_cast<double>( test ), static_cast<double>( shared_value(0) ) );
+
+        flag() = 1;
+      }
     });
   }
 };
@@ -823,7 +853,6 @@ namespace Test {
 // ( modified from kokkos-tutorials/GTC2016/Exercises/ThreeLevelPar )
 
 #if ( ! defined( KOKKOS_ENABLE_CUDA ) ) || (defined( KOKKOS_ENABLE_CUDA_LAMBDA ) && (8000 <= CUDA_VERSION))
-
 template< typename ScalarType, class DeviceType >
 class TestTripleNestedReduce
 {
@@ -843,6 +872,14 @@ public:
     if( team_size > size_type(DeviceType::execution_space::concurrency()))
       team_size = size_type(DeviceType::execution_space::concurrency());
 
+#ifdef KOKKOS_ENABLE_HPX
+    team_size = 1;
+    if (!std::is_same<execution_space, Kokkos::Experimental::HPX>::value)
+    {
+        team_size = 1;
+    }
+#endif
+
     //typedef Kokkos::LayoutLeft Layout;
     typedef Kokkos::LayoutRight Layout;
 
@@ -962,6 +999,8 @@ TEST_F( TEST_CATEGORY, triple_nested_parallelism )
   }
 #endif
   TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 16, 16 );
+  TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 16, 33 );
+  TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 16, 19 );
 #ifdef KOKKOS_ENABLE_ROCM // ROCm doesn't support team sizes not powers of two
   if (!std::is_same<TEST_EXECSPACE, Kokkos::Experimental::ROCm>::value)
 #endif
diff --git a/lib/kokkos/core/unit_test/TestTeamVectorRange.hpp b/lib/kokkos/core/unit_test/TestTeamVectorRange.hpp
new file mode 100644
index 0000000000..86c8dab3ff
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestTeamVectorRange.hpp
@@ -0,0 +1,464 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+
+#include <impl/Kokkos_Timer.hpp>
+#include <iostream>
+#include <cstdlib>
+#include <cstdint>
+#include <cinttypes>
+
+namespace TestTeamVectorRange {
+
+struct my_complex {
+  double re, im;
+  int dummy;
+
+  KOKKOS_INLINE_FUNCTION
+  my_complex() {
+    re = 0.0;
+    im = 0.0;
+    dummy = 0;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  my_complex( const my_complex & src ) {
+    re = src.re;
+    im = src.im;
+    dummy = src.dummy;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  my_complex & operator=( const my_complex & src ) {
+    re = src.re;
+    im = src.im;
+    dummy = src.dummy;
+    return *this ;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  my_complex & operator=( const volatile my_complex & src ) {
+    re = src.re;
+    im = src.im;
+    dummy = src.dummy;
+    return *this ;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  volatile my_complex & operator=( const my_complex & src ) volatile {
+    re = src.re;
+    im = src.im;
+    dummy = src.dummy;
+    return *this ;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  volatile my_complex & operator=( const volatile my_complex & src ) volatile {
+    re = src.re;
+    im = src.im;
+    dummy = src.dummy;
+    return *this ;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  my_complex( const volatile my_complex & src ) {
+    re = src.re;
+    im = src.im;
+    dummy = src.dummy;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  my_complex( const double & val ) {
+    re = val;
+    im = 0.0;
+    dummy = 0;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  my_complex & operator+=( const my_complex & src ) {
+    re += src.re;
+    im += src.im;
+    dummy += src.dummy;
+    return *this;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator+=( const volatile my_complex & src ) volatile {
+    re += src.re;
+    im += src.im;
+    dummy += src.dummy;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  my_complex operator +( const my_complex & src ) {
+    my_complex tmp = *this;
+    tmp.re += src.re;
+    tmp.im += src.im;
+    tmp.dummy += src.dummy;
+    return tmp;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  my_complex operator+( const volatile my_complex & src ) volatile {
+    my_complex tmp = *this;
+    tmp.re += src.re;
+    tmp.im += src.im;
+    tmp.dummy += src.dummy;
+    return tmp;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  my_complex & operator*=( const my_complex & src ) {
+    double re_tmp = re * src.re - im * src.im;
+    double im_tmp = re * src.im + im * src.re;
+    re = re_tmp;
+    im = im_tmp;
+    dummy *= src.dummy;
+    return *this;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator*=( const volatile my_complex & src ) volatile {
+    double re_tmp = re * src.re - im * src.im;
+    double im_tmp = re * src.im + im * src.re;
+    re = re_tmp;
+    im = im_tmp;
+    dummy *= src.dummy;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator==( const my_complex & src ) {
+    return ( re == src.re ) && ( im == src.im ) && ( dummy == src.dummy );
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator!=( const my_complex & src ) {
+    return ( re != src.re ) || ( im != src.im ) || ( dummy != src.dummy );
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator!=( const double & val ) {
+    return ( re != val ) || ( im != 0 ) || ( dummy != 0 );
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  my_complex & operator=( const int & val ) {
+    re = val;
+    im = 0.0;
+    dummy = 0;
+    return *this;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  my_complex & operator=( const double & val ) {
+    re = val;
+    im = 0.0;
+    dummy = 0;
+    return *this;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  operator double() {
+    return re;
+  }
+};
+}
+
+namespace Kokkos {
+template<>
+struct reduction_identity<TestTeamVectorRange::my_complex > {
+  typedef reduction_identity<double> t_red_ident;
+  KOKKOS_FORCEINLINE_FUNCTION static TestTeamVectorRange::my_complex sum()
+      {return TestTeamVectorRange::my_complex(t_red_ident::sum());}
+  KOKKOS_FORCEINLINE_FUNCTION static TestTeamVectorRange::my_complex prod()
+      {return TestTeamVectorRange::my_complex(t_red_ident::prod());}
+};
+}
+
+namespace TestTeamVectorRange {
+
+template< typename Scalar, class ExecutionSpace >
+struct functor_teamvector_for {
+  typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type;
+  typedef ExecutionSpace execution_space;
+
+  Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag;
+
+  functor_teamvector_for( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
+
+  typedef typename ExecutionSpace::scratch_memory_space shmem_space;
+  typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_int;
+  unsigned team_shmem_size( int team_size ) const { return shared_int::shmem_size(131); }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( typename policy_type::member_type team ) const {
+    typedef typename shmem_space::size_type size_type;
+    const size_type shmemSize = 131;
+    shared_int values = shared_int( team.team_shmem(), shmemSize );
+
+    if ( values.data() == nullptr || values.extent(0) < shmemSize ) {
+      printf( "FAILED to allocate shared memory of size %u\n",
+              static_cast<unsigned int>( shmemSize ) );
+    }
+    else {
+      // Initialize shared memory.
+      Kokkos::parallel_for( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i ) {
+        values( i ) = 0;
+      });
+      // Wait for all memory to be written.
+      team.team_barrier();
+
+      // Accumulate value into per thread shared memory.
+      // This is non blocking.
+      Kokkos::parallel_for( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i )
+      {
+        values( i ) += i - team.league_rank() + team.league_size() + team.team_size();
+      });
+
+      // Wait for all memory to be written.
+      team.team_barrier();
+
+      // One thread per team executes the comparison.
+      Kokkos::single( Kokkos::PerTeam( team ), [&] ()
+      {
+        Scalar test = 0;
+        Scalar value = 0;
+
+        for ( int i = 0; i < 131; ++i ) {
+          test += i - team.league_rank() + team.league_size() + team.team_size();
+        }
+
+        for ( int i = 0; i < 131; ++i ) {
+          value += values( i );
+        }
+
+        if ( test != value ) {
+          printf ( "FAILED teamvector_parallel_for %i %i %f %f\n",
+                   team.league_rank(), team.team_rank(),
+                   static_cast<double>( test ), static_cast<double>( value ) );
+          flag() = 1;
+        }
+      });
+    }
+  }
+};
+
+template< typename Scalar, class ExecutionSpace >
+struct functor_teamvector_reduce {
+  typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type;
+  typedef ExecutionSpace execution_space;
+
+  Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag;
+
+  functor_teamvector_reduce( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
+
+  typedef typename ExecutionSpace::scratch_memory_space shmem_space;
+  typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_scalar_t;
+  unsigned team_shmem_size( int team_size ) const { return shared_scalar_t::shmem_size(team_size*13); }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( typename policy_type::member_type team ) const {
+    Scalar value = Scalar();
+    shared_scalar_t shared_value(team.team_scratch(0),1);
+
+    Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val )
+    {
+      val += i - team.league_rank() + team.league_size() + team.team_size();
+    }, shared_value(0) );
+
+    team.team_barrier();
+    Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val )
+    {
+      val += i - team.league_rank() + team.league_size() + team.team_size();
+    }, value );
+    
+//    Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val )
+//    {
+//      val += i - team.league_rank() + team.league_size() + team.team_size();
+//    }, shared_value(0) );
+
+    team.team_barrier();
+
+    Kokkos::single( Kokkos::PerTeam( team ), [&] ()
+    {
+      Scalar test = 0;
+
+      for ( int i = 0; i < 131; ++i ) {
+        test += i - team.league_rank() + team.league_size() + team.team_size();
+      }
+
+      if ( test != value ) {
+        if ( team.league_rank() == 0 ) {
+          printf( "FAILED teamvector_parallel_reduce %i %i %lf %lf %lu\n",
+                  team.league_rank(), team.team_rank(),
+                  static_cast<double>( test ), static_cast<double>( value ), sizeof( Scalar ) );
+        }
+
+        flag() = 1;
+      }
+      if ( test != shared_value(0) ) {
+        if ( team.league_rank() == 0 ) {
+          printf( "FAILED teamvector_parallel_reduce with shared result %i %i %lf %lf %lu\n",
+                  team.league_rank(), team.team_rank(),
+                  static_cast<double>( test ), static_cast<double>( shared_value(0) ), sizeof( Scalar ) );
+        }
+
+        flag() = 1;
+      }
+    });
+  }
+};
+
+template< typename Scalar, class ExecutionSpace >
+struct functor_teamvector_reduce_reducer {
+  typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type;
+  typedef ExecutionSpace execution_space;
+
+  Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag;
+
+  functor_teamvector_reduce_reducer( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
+
+  typedef typename ExecutionSpace::scratch_memory_space shmem_space;
+  typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_scalar_t;
+  unsigned team_shmem_size( int team_size ) const { return shared_scalar_t::shmem_size(team_size*13); }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( typename policy_type::member_type team ) const {
+    Scalar value = 0;
+    shared_scalar_t shared_value(team.team_scratch(0),1);
+
+    Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val )
+    {
+      val += i - team.league_rank() + team.league_size() + team.team_size();
+    },
+      Kokkos::Sum<Scalar>(value)
+    );
+    
+    Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val )
+    {
+      val += i - team.league_rank() + team.league_size() + team.team_size();
+    },
+      Kokkos::Sum<Scalar>(shared_value(0))
+    );
+
+    team.team_barrier();
+
+    Kokkos::single( Kokkos::PerTeam( team ), [&] ()
+    {
+      Scalar test = 0;
+
+      for ( int i = 0; i < 131; ++i ) {
+        test += i - team.league_rank() + team.league_size() + team.team_size();
+      }
+
+      if ( test != value ) {
+        printf( "FAILED teamvector_parallel_reduce_reducer %i %i %lf %lf\n",
+                team.league_rank(), team.team_rank(),
+                static_cast<double>( test ), static_cast<double>( value ) );
+
+        flag() = 1;
+      }
+      if ( test != shared_value(0) ) {
+        printf( "FAILED teamvector_parallel_reduce_reducer shared value %i %i %lf %lf\n",
+                team.league_rank(), team.team_rank(),
+                static_cast<double>( test ), static_cast<double>( shared_value(0) ) );
+
+        flag() = 1;
+      }
+    });
+  }
+};
+
+template< typename Scalar, class ExecutionSpace >
+bool test_scalar( int nteams, int team_size, int test ) {
+  Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > d_flag( "flag" );
+  typename Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace >::HostMirror h_flag( "h_flag" );
+  h_flag() = 0;
+  Kokkos::deep_copy( d_flag, h_flag );
+
+  if ( test == 0 ) {
+    Kokkos::parallel_for( "Test::TeamVectorFor", Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
+                          functor_teamvector_for< Scalar, ExecutionSpace >( d_flag ) );
+  }
+  else if ( test == 1 ) {
+    Kokkos::parallel_for( "Test::TeamVectorReduce", Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
+                          functor_teamvector_reduce< Scalar, ExecutionSpace >( d_flag ) );
+  }
+  else if ( test == 2 ) {
+    Kokkos::parallel_for( "Test::TeamVectorReduceReducer", Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
+                          functor_teamvector_reduce_reducer< Scalar, ExecutionSpace >( d_flag ) );
+  }
+
+  Kokkos::deep_copy( h_flag, d_flag );
+
+  return ( h_flag() == 0 );
+}
+
+template< class ExecutionSpace >
+bool Test( int test ) {
+  bool passed = true;
+
+  int team_size = 33;
+  if( team_size > int(ExecutionSpace::concurrency()))
+    team_size = int(ExecutionSpace::concurrency());
+  passed = passed && test_scalar< int, ExecutionSpace >( 317, team_size, test );
+  passed = passed && test_scalar< long long int, ExecutionSpace >( 317, team_size, test );
+  passed = passed && test_scalar< float, ExecutionSpace >( 317, team_size, test );
+  passed = passed && test_scalar< double, ExecutionSpace >( 317, team_size, test );
+  passed = passed && test_scalar< my_complex, ExecutionSpace >( 317, team_size, test );
+
+  return passed;
+}
+
+} // namespace TestTeamVectorRange
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_teamvector_range )
+{
+  ASSERT_TRUE( ( TestTeamVectorRange::Test< TEST_EXECSPACE >( 0 ) ) );
+  ASSERT_TRUE( ( TestTeamVectorRange::Test< TEST_EXECSPACE >( 1 ) ) );
+  ASSERT_TRUE( ( TestTeamVectorRange::Test< TEST_EXECSPACE >( 2 ) ) );
+}
+}
diff --git a/lib/kokkos/core/unit_test/TestTile.hpp b/lib/kokkos/core/unit_test/TestTile.hpp
index 704c7f9940..a58755dc9b 100644
--- a/lib/kokkos/core/unit_test/TestTile.hpp
+++ b/lib/kokkos/core/unit_test/TestTile.hpp
@@ -42,6 +42,9 @@
 #ifndef TEST_TILE_HPP
 #define TEST_TILE_HPP
 
+//========================================================================
+#ifdef KOKKOS_ENABLE_DEPRECATED_CODE
+
 #include <Kokkos_Core.hpp>
 #include <impl/Kokkos_ViewTile.hpp>
 
@@ -166,4 +169,8 @@ TEST_F( TEST_CATEGORY, tile_layout )
 }
 
 }
+
+#endif // KOKKOS_ENABLE_DEPRECATED_CODE
+//=====================================================================
+
 #endif //TEST_TILE_HPP
diff --git a/lib/kokkos/core/unit_test/TestViewAPI.hpp b/lib/kokkos/core/unit_test/TestViewAPI.hpp
index 2ebd48cd61..e332bebff0 100644
--- a/lib/kokkos/core/unit_test/TestViewAPI.hpp
+++ b/lib/kokkos/core/unit_test/TestViewAPI.hpp
@@ -827,6 +827,48 @@ struct TestViewMirror
     ASSERT_EQ( a_org(5), a_h3(5) );
   }
 
+  template< class MemoryTraits, class Space >
+  struct CopyUnInit {
+    typedef typename Kokkos::Impl::MirrorViewType<Space, double*, Layout, Kokkos::HostSpace, MemoryTraits>::view_type mirror_view_type;
+
+    mirror_view_type a_d;
+
+    KOKKOS_INLINE_FUNCTION
+    CopyUnInit( mirror_view_type & a_d_ ) : a_d(a_d_) {
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() (const typename Space::size_type i) const {
+       a_d(i) = (double)(10-i);
+    }
+    
+  };
+
+  template< class MemoryTraits >
+  void static test_mirror_no_initialize() {
+    Kokkos::View< double*, Layout, Kokkos::HostSpace > a_org( "A", 10 );
+    Kokkos::View< double*, Layout, Kokkos::HostSpace, MemoryTraits > a_h = a_org;
+
+    for (int i = 0; i < 10; i++)
+    {
+       a_h(i) = (double)i;   
+    }
+    auto a_d = Kokkos::create_mirror_view( DeviceType(), a_h, Kokkos::WithoutInitializing );
+    
+    int equal_ptr_h_d = (a_h.data() == a_d.data()) ? 1 : 0;
+    constexpr int is_same_memspace = std::is_same< Kokkos::HostSpace, typename DeviceType::memory_space >::value ? 1 : 0;
+    
+    ASSERT_EQ( equal_ptr_h_d, is_same_memspace);
+
+    Kokkos::parallel_for( Kokkos::RangePolicy< typename DeviceType::execution_space >( 0, int(10)), CopyUnInit< MemoryTraits, DeviceType >(a_d));
+
+    Kokkos::deep_copy( a_h, a_d );
+
+    for (int i = 0; i < 10; i++)
+    {
+       ASSERT_EQ(a_h(i), (double)(10-i));
+    }
+  }
 
   void static testit() {
     test_mirror< Kokkos::MemoryTraits<0> >();
@@ -835,6 +877,8 @@ struct TestViewMirror
     test_mirror_view< Kokkos::MemoryTraits<Kokkos::Unmanaged> >();
     test_mirror_copy< Kokkos::MemoryTraits<0> >();
     test_mirror_copy< Kokkos::MemoryTraits<Kokkos::Unmanaged> >();
+    test_mirror_no_initialize< Kokkos::MemoryTraits<0> >();
+    test_mirror_no_initialize< Kokkos::MemoryTraits<Kokkos::Unmanaged> >();
   }
 };
 
@@ -865,7 +909,7 @@ public:
   }
 
   static void run_test_view_operator_a() {
-    {TestViewOperator< T, device > f; Kokkos::parallel_for(int(N0),f);}
+    {TestViewOperator< T, device > f; Kokkos::parallel_for(int(N0),f); Kokkos::fence();}
 #ifndef KOKKOS_ENABLE_OPENMPTARGET
     TestViewOperator_LeftAndRight< int[2][3][4][2][3][4], device >f6; f6.testit();
     TestViewOperator_LeftAndRight< int[2][3][4][2][3], device >f5; f5.testit();
diff --git a/lib/kokkos/core/unit_test/TestViewAPI_e.hpp b/lib/kokkos/core/unit_test/TestViewAPI_e.hpp
index efb34a64cc..76815dc112 100644
--- a/lib/kokkos/core/unit_test/TestViewAPI_e.hpp
+++ b/lib/kokkos/core/unit_test/TestViewAPI_e.hpp
@@ -194,6 +194,7 @@ inline void test_anonymous_space() {
       d_anon_dyn_view(j) += 42;
     }
   });
+  Kokkos::fence();
 #endif
 }
 
@@ -201,4 +202,45 @@ TEST_F( TEST_CATEGORY, anonymous_space )
 {
   test_anonymous_space();
 }
+
+template<class ExecSpace>
+struct TestViewOverloadResolution {
+  // Overload based on value_type and rank
+  static int foo(Kokkos::View<const double**,ExecSpace> a) {
+    return 1;
+  }
+  static int foo(Kokkos::View<const int**,ExecSpace> a) {
+    return 2;
+  }
+  static int foo(Kokkos::View<const double***,ExecSpace> a) {
+    return 3;
+  }
+
+  // Overload based on compile time dimensions
+  static int bar(Kokkos::View<double*[3],ExecSpace> a) {
+    return 4;
+  }
+  static int bar(Kokkos::View<double*[4],ExecSpace> a) {
+    return 5;
+  }
+
+  static void test_function_overload() {
+    Kokkos::View<double**, typename ExecSpace::execution_space::array_layout, ExecSpace> a("A",10,3);
+    int data_type_1 = foo(a);
+    int data_type_3 = foo(Kokkos::View<const double**, typename ExecSpace::execution_space::array_layout, ExecSpace>(a));
+    Kokkos::View<double***, typename ExecSpace::execution_space::array_layout, ExecSpace> b("B",10,3,4);
+    int data_type_2 = foo(b);
+    Kokkos::View<double*[3], typename ExecSpace::execution_space::array_layout, ExecSpace> c(a);
+    int static_extent = bar(c);
+    ASSERT_EQ(1,data_type_1);
+    ASSERT_EQ(3,data_type_2);
+    ASSERT_EQ(1,data_type_3);
+    ASSERT_EQ(4,static_extent);
+  }
+};
+
+TEST_F( TEST_CATEGORY, view_overload_resolution )
+{
+  TestViewOverloadResolution<TEST_EXECSPACE>::test_function_overload();
+}
 }
diff --git a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
index 03d5e501b9..69247902cd 100644
--- a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
+++ b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
@@ -1012,12 +1012,14 @@ void test_view_mapping()
     ASSERT_EQ( a.use_count(), 1 );
     ASSERT_EQ( b.use_count(), 0 );
 
-#if !defined( KOKKOS_ENABLE_CUDA_LAMBDA ) && !defined( KOKKOS_ENABLE_ROCM )
+// TODO: a.use_count() and x.use_count() are 0 with the asynchronous HPX backend. Why?
+#if !defined( KOKKOS_ENABLE_CUDA_LAMBDA ) && !defined( KOKKOS_ENABLE_ROCM ) && \
+    !(defined( KOKKOS_ENABLE_HPX ) && defined( KOKKOS_ENABLE_HPX_ASYNC_DISPATCH ))
     // Cannot launch host lambda when CUDA lambda is enabled.
 
     typedef typename Kokkos::Impl::HostMirror< Space >::Space::execution_space host_exec_space;
 
-    Kokkos::parallel_for( Kokkos::RangePolicy< host_exec_space >( 0, 10 ), KOKKOS_LAMBDA ( int i ) {
+    Kokkos::parallel_for( Kokkos::RangePolicy< host_exec_space >( 0, 10 ), KOKKOS_LAMBDA ( int ) {
       // 'a' is captured by copy, and the capture mechanism converts 'a' to an
       // unmanaged copy.  When the parallel dispatch accepts a move for the
       // lambda, this count should become 1.
diff --git a/lib/kokkos/core/unit_test/TestViewMapping_b.hpp b/lib/kokkos/core/unit_test/TestViewMapping_b.hpp
index 7c7807f60d..36fc0461a4 100644
--- a/lib/kokkos/core/unit_test/TestViewMapping_b.hpp
+++ b/lib/kokkos/core/unit_test/TestViewMapping_b.hpp
@@ -173,12 +173,12 @@ void test_view_mapping_class_value()
 {
   typedef typename Space::execution_space ExecSpace;
 
-  ExecSpace::fence();
+  ExecSpace().fence();
   {
     Kokkos::View< MappingClassValueType, ExecSpace > a( "a" );
-    ExecSpace::fence();
+    ExecSpace().fence();
   }
-  ExecSpace::fence();
+  ExecSpace().fence();
 }
 
 TEST_F( TEST_CATEGORY , view_mapping_class_value )
diff --git a/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp b/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp
index 0c2d22e013..62bd582871 100644
--- a/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp
+++ b/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp
@@ -201,6 +201,7 @@ struct TestViewMappingSubview
 
     long error_count = -1;
     Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, 1 ), *this, error_count );
+
     ASSERT_EQ( error_count, 0 );
   }
 };
diff --git a/lib/kokkos/core/unit_test/TestViewSubview.hpp b/lib/kokkos/core/unit_test/TestViewSubview.hpp
index 207fbb148d..bffc77181f 100644
--- a/lib/kokkos/core/unit_test/TestViewSubview.hpp
+++ b/lib/kokkos/core/unit_test/TestViewSubview.hpp
@@ -48,6 +48,86 @@
 #include <stdexcept>
 #include <sstream>
 #include <iostream>
+#include <type_traits>
+
+// TODO @refactoring move this to somewhere common
+
+//------------------------------------------------------------------------------
+
+template <class...>
+struct _kokkos____________________static_test_failure_____;
+
+template <class...>
+struct static_predicate_message {};
+
+//------------------------------------------------------------------------------
+
+template <class, template <class...> class, class...>
+struct static_assert_predicate_true_impl;
+
+template <template <class...> class predicate, class... message, class... args>
+struct static_assert_predicate_true_impl<
+  typename std::enable_if<predicate<args...>::type::value>::type,
+  predicate,
+  static_predicate_message<message...>,
+  args...
+> {
+  using type = int;
+};
+
+template <template <class...> class predicate, class... message, class... args>
+struct static_assert_predicate_true_impl<
+  typename std::enable_if<!predicate<args...>::type::value>::type,
+  predicate,
+  static_predicate_message<message...>,
+  args...
+>
+{
+  using type = typename _kokkos____________________static_test_failure_____<message...>::type;
+};
+
+template <template <class...> class predicate, class... args>
+struct static_assert_predicate_true
+  : static_assert_predicate_true_impl<void,
+      predicate, static_predicate_message<>,
+      args...
+    >
+{ };
+
+template <template <class...> class predicate, class... message, class... args>
+struct static_assert_predicate_true<
+  predicate, static_predicate_message<message...>,
+  args...
+>
+  : static_assert_predicate_true_impl<void,
+      predicate, static_predicate_message<message...>,
+      args...
+    >
+{ };
+
+//------------------------------------------------------------------------------
+
+// error "messages"
+struct _kokkos__________types_should_be_the_same_____expected_type__ {};
+struct _kokkos__________actual_type_was__ {};
+template <class Expected, class Actual>
+struct static_expect_same
+{
+  using type =
+    typename static_assert_predicate_true<
+      std::is_same,
+      static_predicate_message<
+        _kokkos__________types_should_be_the_same_____expected_type__,
+        Expected,
+        _kokkos__________actual_type_was__,
+        Actual
+      >,
+      Expected, Actual
+    >::type;
+};
+
+//------------------------------------------------------------------------------
+
 
 namespace TestViewSubview {
 
@@ -1220,6 +1300,7 @@ void test_layoutleft_to_layoutleft() {
     check.offset_0 = 16;
     check.offset_2 = 0;
     Kokkos::parallel_for( Kokkos::RangePolicy< typename Space::execution_space >( 0, b.extent( 0 ) * b.extent( 1 ) * b.extent( 2 ) ), check );
+    Kokkos::fence();
   }
 
   {
@@ -1236,6 +1317,7 @@ void test_layoutleft_to_layoutleft() {
     check.offset_0 = 16;
     check.offset_2 = 1;
     Kokkos::parallel_for( Kokkos::RangePolicy< typename Space::execution_space >( 0, b.extent( 0 ) * b.extent( 1 ) * b.extent( 2 ) ), check );
+    Kokkos::fence();
   }
 
   {
@@ -1253,6 +1335,7 @@ void test_layoutleft_to_layoutleft() {
     check.offset_2 = 1;
     check.index = 1;
     Kokkos::parallel_for( Kokkos::RangePolicy< typename Space::execution_space >( 0, b.extent( 0 ) * b.extent( 1 ) * b.extent( 2 ) ), check );
+    Kokkos::fence();
   }
 }
 
@@ -1274,6 +1357,7 @@ void test_layoutright_to_layoutright() {
     check.offset_0 = 16;
     check.offset_2 = 0;
     Kokkos::parallel_for( Kokkos::RangePolicy< typename Space::execution_space >( 0, b.extent( 0 ) * b.extent( 1 ) * b.extent( 2 ) ), check );
+    Kokkos::fence();
   }
 
   {
@@ -1291,6 +1375,7 @@ void test_layoutright_to_layoutright() {
     check.offset_2 = 0;
     check.index = 1;
     Kokkos::parallel_for( Kokkos::RangePolicy< typename Space::execution_space >( 0, b.extent( 0 ) * b.extent( 1 ) * b.extent( 2 ) ), check );
+    Kokkos::fence();
   }
 }
 
@@ -1328,6 +1413,125 @@ void test_unmanaged_subview_reset()
     );
 }
 
+//----------------------------------------------------------------------------
+
+template <class T>
+struct get_view_type;
+
+template <class T, class... Args>
+struct get_view_type<
+  Kokkos::View<T, Args...>
+> {
+  using type = T;
+};
+
+template <class T>
+struct ___________________________________TYPE_DISPLAY________________________________________;
+#define TYPE_DISPLAY(...) typename ___________________________________TYPE_DISPLAY________________________________________<__VA_ARGS__>::type notdefined;
+
+template <class Space, class Layout>
+struct TestSubviewStaticSizes
+{
+  Kokkos::View<int*[10][5][2], Layout, Space> a;
+
+  KOKKOS_INLINE_FUNCTION
+  int operator()() const noexcept
+  {
+    /* Doesn't actually do anything; just static assertions */
+
+    auto sub_a = Kokkos::subview(a, 0, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL);
+    typename static_expect_same<
+      /* expected */ int[10][5][2],
+      /*  actual  */ typename get_view_type<decltype(sub_a)>::type
+    >::type test_1 = 0;
+
+    auto sub_a_2 = Kokkos::subview(a, 0, 0, Kokkos::ALL, Kokkos::ALL);
+    typename static_expect_same<
+      /* expected */ int[5][2],
+      /*  actual  */ typename get_view_type<decltype(sub_a_2)>::type
+    >::type test_2 = 0;
+
+    auto sub_a_3 = Kokkos::subview(a, 0, 0, Kokkos::ALL, 0);
+    typename static_expect_same<
+      /* expected */ int[5],
+      /*  actual  */ typename get_view_type<decltype(sub_a_3)>::type
+    >::type test_3 = 0;
+
+    auto sub_a_4 = Kokkos::subview(a, Kokkos::ALL, 0, Kokkos::ALL, Kokkos::ALL);
+    typename static_expect_same<
+      /* expected */ int*[5][2],
+      /*  actual  */ typename get_view_type<decltype(sub_a_4)>::type
+    >::type test_4 = 0;
+
+    // TODO we'll need to update this test once we allow interleaving of static and dynamic
+    auto sub_a_5 = Kokkos::subview(a, Kokkos::ALL, 0, Kokkos::ALL, Kokkos::make_pair(0, 1));
+    typename static_expect_same<
+      /* expected */ int***,
+      /*  actual  */ typename get_view_type<decltype(sub_a_5)>::type
+    >::type test_5 = 0;
+
+    auto sub_a_sub = Kokkos::subview(sub_a_5, 0, Kokkos::ALL, 0);
+    typename static_expect_same<
+      /* expected */ int*,
+      /*  actual  */ typename get_view_type<decltype(sub_a_sub)>::type
+    >::type test_sub = 0;
+
+    auto sub_a_7 = Kokkos::subview(a, Kokkos::ALL, 0, Kokkos::make_pair(0, 1), Kokkos::ALL);
+    typename static_expect_same<
+      /* expected */ int**[2],
+      /*  actual  */ typename get_view_type<decltype(sub_a_7)>::type
+    >::type test_7 = 0;
+
+
+    return test_1 + test_2 + test_3 + test_4 + test_5 + test_sub + test_7;
+  }
+
+  TestSubviewStaticSizes()
+    : a( Kokkos::view_alloc() , 20 )
+  {}
+};
+
+
+template <class Space>
+struct TestExtentsStaticTests {
+
+  using test1 = typename
+    static_expect_same<
+      /* expected */
+      Kokkos::Experimental::Extents<
+        Kokkos::Experimental::dynamic_extent,
+        Kokkos::Experimental::dynamic_extent,
+        1, 2, 3
+      >,
+      /* actual */
+      typename Kokkos::Impl::ParseViewExtents<double**[1][2][3]>::type
+    >::type;
+
+  using test2 = typename
+    static_expect_same<
+      /* expected */
+      Kokkos::Experimental::Extents<1, 2, 3>,
+      /* actual */
+      typename Kokkos::Impl::ParseViewExtents<double[1][2][3]>::type
+    >::type;
+
+  using test3 = typename
+    static_expect_same<
+      /* expected */
+      Kokkos::Experimental::Extents<3>,
+      /* actual */
+      typename Kokkos::Impl::ParseViewExtents<double[3]>::type
+    >::type;
+
+  using test4 = typename
+    static_expect_same<
+      /* expected */
+      Kokkos::Experimental::Extents<>,
+      /* actual */
+      typename Kokkos::Impl::ParseViewExtents<double>::type
+    >::type;
+};
+
 } // namespace TestViewSubview
 
 #endif
diff --git a/lib/kokkos/core/unit_test/TestWorkGraph.hpp b/lib/kokkos/core/unit_test/TestWorkGraph.hpp
index b7bbb2759f..248733420b 100644
--- a/lib/kokkos/core/unit_test/TestWorkGraph.hpp
+++ b/lib/kokkos/core/unit_test/TestWorkGraph.hpp
@@ -148,6 +148,7 @@ struct TestWorkGraph {
 
   void test_for() {
     Kokkos::parallel_for(Policy(m_graph), *this);
+    Kokkos::fence();
     auto h_values = Kokkos::create_mirror_view(m_values);
     Kokkos::deep_copy(h_values, m_values);
     ASSERT_EQ( h_values(0), full_fibonacci(m_input) );
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicOperations_complexdouble.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicOperations_complexdouble.cpp
new file mode 100644
index 0000000000..6fb9ad0628
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicOperations_complexdouble.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestAtomicOperations_complexdouble.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicOperations_complexfloat.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicOperations_complexfloat.cpp
new file mode 100644
index 0000000000..3170bbc530
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicOperations_complexfloat.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestAtomicOperations_complexfloat.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_DeepCopyAlignment.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_DeepCopyAlignment.cpp
new file mode 100644
index 0000000000..f28a6fcbe9
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_DeepCopyAlignment.cpp
@@ -0,0 +1,48 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) 
+#include <TestDeepCopy.hpp>
+#endif
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_Init.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/cuda/TestCuda_InterOp.cpp
rename to lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_Init.cpp
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_Streams.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_Streams.cpp
new file mode 100644
index 0000000000..4969e27040
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_Streams.cpp
@@ -0,0 +1,180 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+#include <cuda/TestCuda_Category.hpp>
+
+namespace Test {
+
+__global__ void offset_streams(int* p) {
+  int idx = blockIdx.x*blockDim.x + threadIdx.x;
+  if(idx<100) {
+    p[idx]+=idx;
+  }
+}
+
+namespace {
+  struct FunctorRange {
+    Kokkos::View<int*,Kokkos::CudaSpace,Kokkos::MemoryTraits<Kokkos::Unmanaged>> a;
+    FunctorRange(Kokkos::View<int*,Kokkos::CudaSpace,Kokkos::MemoryTraits<Kokkos::Unmanaged>> a_):a(a_) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() (const int i) const {
+      a(i)+=1;
+    }
+  };
+  struct FunctorRangeReduce {
+    Kokkos::View<int*,Kokkos::CudaSpace,Kokkos::MemoryTraits<Kokkos::Unmanaged>> a;
+    FunctorRangeReduce(Kokkos::View<int*,Kokkos::CudaSpace,Kokkos::MemoryTraits<Kokkos::Unmanaged>> a_):a(a_) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() (const int i, int& lsum) const {
+      lsum += a(i);
+    }
+  };
+  struct FunctorMDRange {
+    Kokkos::View<int*,Kokkos::CudaSpace,Kokkos::MemoryTraits<Kokkos::Unmanaged>> a;
+    FunctorMDRange(Kokkos::View<int*,Kokkos::CudaSpace,Kokkos::MemoryTraits<Kokkos::Unmanaged>> a_):a(a_) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() (const int i, const int j) const {
+      a(i*10+j)+=1;
+    }
+  };
+  struct FunctorMDRangeReduce {
+    Kokkos::View<int*,Kokkos::CudaSpace,Kokkos::MemoryTraits<Kokkos::Unmanaged>> a;
+    FunctorMDRangeReduce(Kokkos::View<int*,Kokkos::CudaSpace,Kokkos::MemoryTraits<Kokkos::Unmanaged>> a_):a(a_) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() (const int i, const int j, int& lsum) const {
+      lsum += a(i*10+j);
+    }
+  };
+  struct FunctorTeam {
+    Kokkos::View<int*,Kokkos::CudaSpace,Kokkos::MemoryTraits<Kokkos::Unmanaged>> a;
+    FunctorTeam(Kokkos::View<int*,Kokkos::CudaSpace,Kokkos::MemoryTraits<Kokkos::Unmanaged>> a_):a(a_) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() (const Kokkos::TeamPolicy<Kokkos::Cuda>::member_type& team) const {
+      int i = team.league_rank();
+      Kokkos::parallel_for(Kokkos::TeamThreadRange(team,10),[&](const int j){
+        a(i*10+j)+=1;
+      });
+    }
+  };
+
+  struct FunctorTeamReduce {
+    Kokkos::View<int*,Kokkos::CudaSpace,Kokkos::MemoryTraits<Kokkos::Unmanaged>> a;
+    FunctorTeamReduce(Kokkos::View<int*,Kokkos::CudaSpace,Kokkos::MemoryTraits<Kokkos::Unmanaged>> a_):a(a_) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() (const Kokkos::TeamPolicy<Kokkos::Cuda>::member_type& team, int& lsum) const {
+      int i = team.league_rank();
+      int team_sum;
+      Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,10),[&](const int j, int& tsum){
+        tsum += a(i*10+j);
+      },team_sum);
+      Kokkos::single(Kokkos::PerTeam(team),[&]() {
+        lsum += team_sum;
+      });
+    }
+  };
+}
+
+// Test Interoperability with Cuda Streams
+TEST_F( cuda, raw_cuda_streams )
+{
+  cudaStream_t stream;
+  cudaStreamCreate(&stream);
+  Kokkos::InitArguments arguments{-1,-1,-1, false};
+  Kokkos::initialize(arguments);
+  int* p;
+  cudaMalloc(&p,sizeof(int)*100);
+
+  {
+  Kokkos::Cuda cuda0(stream);
+  Kokkos::View<int*,Kokkos::CudaSpace>
+    v(p,100);
+  Kokkos::deep_copy(cuda0,v,5);
+  int sum;
+
+  Kokkos::parallel_for("Test::cuda::raw_cuda_stream::Range",
+      Kokkos::RangePolicy<Kokkos::Cuda>(cuda0,0,100),FunctorRange(v));
+  Kokkos::parallel_reduce("Test::cuda::raw_cuda_stream::RangeReduce",
+      Kokkos::RangePolicy<Kokkos::Cuda,Kokkos::LaunchBounds<128,2>>(cuda0,0,100),FunctorRangeReduce(v),sum);
+  cuda0.fence();
+  ASSERT_EQ(600,sum);
+
+  Kokkos::parallel_for("Test::cuda::raw_cuda_stream::MDRange",
+      Kokkos::MDRangePolicy<Kokkos::Cuda,Kokkos::Rank<2>>(cuda0,{0,0},{10,10}),FunctorMDRange(v));
+  Kokkos::parallel_reduce("Test::cuda::raw_cuda_stream::MDRangeReduce",
+      Kokkos::MDRangePolicy<Kokkos::Cuda,Kokkos::Rank<2>,Kokkos::LaunchBounds<128,2>>(cuda0,{0,0},{10,10}),FunctorMDRangeReduce(v),sum);
+  cuda0.fence();
+  ASSERT_EQ(700,sum);
+
+  Kokkos::parallel_for("Test::cuda::raw_cuda_stream::Team",
+      Kokkos::TeamPolicy<Kokkos::Cuda>(cuda0,10,10),FunctorTeam(v));
+  Kokkos::parallel_reduce("Test::cuda::raw_cuda_stream::Team",
+      Kokkos::TeamPolicy<Kokkos::Cuda,Kokkos::LaunchBounds<128,2>>(cuda0,10,10),FunctorTeamReduce(v),sum);
+  cuda0.fence();
+  ASSERT_EQ(800,sum);
+
+  }
+  Kokkos::finalize();
+  offset_streams<<<100,64,0,stream>>>(p);
+  CUDA_SAFE_CALL( cudaDeviceSynchronize());
+  cudaStreamDestroy(stream);
+
+  int* h_p = new int[100];
+  cudaMemcpy( h_p , p , sizeof(int)*100 , cudaMemcpyDefault );
+  CUDA_SAFE_CALL( cudaDeviceSynchronize());
+  int64_t sum = 0;
+  int64_t sum_expect = 0;
+  for(int i=0; i<100; i++) {
+    sum += h_p[i];
+    sum_expect += 8+i;
+  }
+
+  ASSERT_EQ(sum,sum_expect);
+}
+}
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_LocalDeepCopy.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_LocalDeepCopy.cpp
new file mode 100644
index 0000000000..1a9940ed70
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_LocalDeepCopy.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestLocalDeepCopy.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp
index e871b3c0c0..afe18bdad4 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp
@@ -218,9 +218,9 @@ TEST_F( cuda, uvm )
 
     *uvm_ptr = 42;
 
-    Kokkos::Cuda::fence();
+    Kokkos::Cuda().fence();
     test_cuda_spaces_int_value<<< 1, 1 >>>( uvm_ptr );
-    Kokkos::Cuda::fence();
+    Kokkos::Cuda().fence();
 
     EXPECT_EQ( *uvm_ptr, int( 2 * 42 ) );
 
@@ -320,7 +320,7 @@ struct TestViewCudaAccessible {
   {
     TestViewCudaAccessible self;
     Kokkos::parallel_for( Kokkos::RangePolicy< typename MemSpace::execution_space, TagInit >( 0, N ), self );
-    MemSpace::execution_space::fence();
+    typename MemSpace::execution_space().fence();
 
     // Next access is a different execution space, must complete prior kernel.
     long error_count = -1;
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_a.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_a.cpp
index 805da988c6..81f83c105c 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_a.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_a.cpp
@@ -101,4 +101,11 @@ TEST_F( TEST_CATEGORY, view_subview_right_3 )
   TestViewSubview::test_right_3< TEST_EXECSPACE >();
 }
 
+TEST_F(TEST_CATEGORY, view_static_tests)
+{
+  TestViewSubview::TestSubviewStaticSizes<TEST_EXECSPACE, Kokkos::LayoutLeft>()();
+  TestViewSubview::TestSubviewStaticSizes<TEST_EXECSPACE, Kokkos::LayoutRight>()();
+  TestViewSubview::TestExtentsStaticTests<TEST_EXECSPACE>();
+}
+
 } // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_TeamVectorRange.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_TeamVectorRange.cpp
new file mode 100644
index 0000000000..af6ef9cfd1
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_TeamVectorRange.cpp
@@ -0,0 +1,48 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestTeamVectorRange.hpp>
+
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_double.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_double.cpp
new file mode 100644
index 0000000000..6f4d5de5c1
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_double.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestAtomicOperations_double.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_float.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_float.cpp
new file mode 100644
index 0000000000..5b859989cb
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_float.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestAtomicOperations_float.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_int.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_int.cpp
new file mode 100644
index 0000000000..1e7b098322
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_int.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestAtomicOperations_int.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_longint.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_longint.cpp
new file mode 100644
index 0000000000..a6d76339f1
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_longint.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestAtomicOperations_longint.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_longlongint.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_longlongint.cpp
new file mode 100644
index 0000000000..e8907bb648
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_longlongint.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestAtomicOperations_longlongint.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_unsignedint.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_unsignedint.cpp
new file mode 100644
index 0000000000..ce54e31f96
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_unsignedint.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestAtomicOperations_unsignedint.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_unsignedlongint.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_unsignedlongint.cpp
new file mode 100644
index 0000000000..cb8193c9e8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicOperations_unsignedlongint.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestAtomicOperations_unsignedlongint.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicViews.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicViews.cpp
new file mode 100644
index 0000000000..59f4b05d5f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_AtomicViews.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestAtomicViews.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_Atomics.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Atomics.cpp
new file mode 100644
index 0000000000..c9301446b9
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Atomics.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestAtomic.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_Category.hpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Category.hpp
new file mode 100644
index 0000000000..358b42d1aa
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Category.hpp
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_HPX_HPP
+#define KOKKOS_TEST_HPX_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class hpx : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY hpx
+#define TEST_EXECSPACE Kokkos::Experimental::HPX
+
+#endif
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_Complex.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Complex.cpp
new file mode 100644
index 0000000000..6edcda6c68
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Complex.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestComplex.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_Crs.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Crs.cpp
new file mode 100644
index 0000000000..33f4262b83
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Crs.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestCrs.hpp>
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_Init.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Init.cpp
new file mode 100644
index 0000000000..f7cf44128c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Init.cpp
@@ -0,0 +1,50 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestInit.hpp>
+#include<TestCompilerMacros.hpp>
+#include<TestPolicyConstruction.hpp>
+
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_InterOp.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_InterOp.cpp
new file mode 100644
index 0000000000..72e440c19e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_InterOp.cpp
@@ -0,0 +1,56 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+#include <hpx/TestHPX_Category.hpp>
+
+namespace Test {
+
+// Test whether allocations survive Kokkos initialize/finalize if done via Raw Cuda.
+TEST_F( hpx, raw_hpx_interop )
+{
+  Kokkos::InitArguments arguments{-1,-1,-1, false};
+  Kokkos::initialize(arguments);
+  Kokkos::finalize();
+}
+}
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_a.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_a.cpp
new file mode 100644
index 0000000000..5410402e1d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_a.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestMDRange_a.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_b.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_b.cpp
new file mode 100644
index 0000000000..be15ba1b8c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_b.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestMDRange_b.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_c.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_c.cpp
new file mode 100644
index 0000000000..e0afafab75
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_c.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestMDRange_c.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_d.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_d.cpp
new file mode 100644
index 0000000000..f9e0a0c884
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_d.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestMDRange_d.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_e.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_e.cpp
new file mode 100644
index 0000000000..9fbbfb6238
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_MDRange_e.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestMDRange_e.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_Other.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Other.cpp
new file mode 100644
index 0000000000..3f74ceb7e6
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Other.cpp
@@ -0,0 +1,43 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_RangePolicy.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_RangePolicy.cpp
new file mode 100644
index 0000000000..ee1124ec8a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_RangePolicy.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestRange.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_Reducers_a.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Reducers_a.cpp
new file mode 100644
index 0000000000..5fbe0ff999
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Reducers_a.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestReducers_a.hpp>
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_Reducers_b.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Reducers_b.cpp
new file mode 100644
index 0000000000..d4ed60f1ac
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Reducers_b.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestReducers_b.hpp>
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_Reducers_c.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Reducers_c.cpp
new file mode 100644
index 0000000000..87704c4404
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Reducers_c.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestReducers_c.hpp>
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_Reducers_d.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Reducers_d.cpp
new file mode 100644
index 0000000000..86895358fb
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Reducers_d.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestReducers_d.hpp>
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_Reductions.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Reductions.cpp
new file mode 100644
index 0000000000..d8cf6f3da2
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Reductions.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestReduce.hpp>
+#include <TestCXX11Deduction.hpp>
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_Scan.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Scan.cpp
new file mode 100644
index 0000000000..526cd990ce
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Scan.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestScan.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SharedAlloc.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SharedAlloc.cpp
new file mode 100644
index 0000000000..417fd0ee57
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SharedAlloc.cpp
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestSharedAlloc.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+  test_shared_alloc< Kokkos::HostSpace, TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_a.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_a.cpp
new file mode 100644
index 0000000000..8e2443b5a4
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_a.cpp
@@ -0,0 +1,104 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_left )
+{
+  TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_right )
+{
+  TestViewSubview::test_auto_1d< Kokkos::LayoutRight, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_stride )
+{
+  TestViewSubview::test_auto_1d< Kokkos::LayoutStride, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_assign_strided )
+{
+  TestViewSubview::test_1d_strided_assignment< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_0 )
+{
+  TestViewSubview::test_left_0< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_1 )
+{
+  TestViewSubview::test_left_1< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_2 )
+{
+  TestViewSubview::test_left_2< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_3 )
+{
+  TestViewSubview::test_left_3< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_0 )
+{
+  TestViewSubview::test_right_0< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_1 )
+{
+  TestViewSubview::test_right_1< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_3 )
+{
+  TestViewSubview::test_right_3< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_b.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_b.cpp
new file mode 100644
index 0000000000..5d25fcc257
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_b.cpp
@@ -0,0 +1,63 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_layoutleft_to_layoutleft )
+{
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_layoutright_to_layoutright )
+{
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c01.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c01.cpp
new file mode 100644
index 0000000000..36d2ab1bdb
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c01.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign )
+{
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c02.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c02.cpp
new file mode 100644
index 0000000000..19e70fbfba
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c02.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_atomic )
+{
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c03.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c03.cpp
new file mode 100644
index 0000000000..45b07e43b0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c03.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_randomaccess )
+{
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c04.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c04.cpp
new file mode 100644
index 0000000000..484b025608
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c04.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d )
+{
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c05.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c05.cpp
new file mode 100644
index 0000000000..cbfa024553
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c05.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( hpx, view_subview_2d_from_3d_atomic )
+{
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c06.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c06.cpp
new file mode 100644
index 0000000000..ba2f8e5693
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c06.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_randomaccess )
+{
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c07.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c07.cpp
new file mode 100644
index 0000000000..3cabfebc61
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c07.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left )
+{
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c08.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c08.cpp
new file mode 100644
index 0000000000..bc78ba83eb
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c08.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_atomic )
+{
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c09.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c09.cpp
new file mode 100644
index 0000000000..bb3381a9e8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c09.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess )
+{
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c10.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c10.cpp
new file mode 100644
index 0000000000..58ae45a7a0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c10.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right )
+{
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c11.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c11.cpp
new file mode 100644
index 0000000000..19649fbd56
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c11.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_atomic )
+{
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c12.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c12.cpp
new file mode 100644
index 0000000000..dc354dc21e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c12.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess )
+{
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c13.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c13.cpp
new file mode 100644
index 0000000000..8b4955c4c7
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c13.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_test_unmanaged_subview_reset )
+{
+  TestViewSubview::test_unmanaged_subview_reset< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c_all.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c_all.cpp
new file mode 100644
index 0000000000..1103870feb
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_SubView_c_all.cpp
@@ -0,0 +1,13 @@
+#include <hpx/TestHPX_SubView_c01.cpp>
+#include <hpx/TestHPX_SubView_c02.cpp>
+#include <hpx/TestHPX_SubView_c03.cpp>
+#include <hpx/TestHPX_SubView_c04.cpp>
+#include <hpx/TestHPX_SubView_c05.cpp>
+#include <hpx/TestHPX_SubView_c06.cpp>
+#include <hpx/TestHPX_SubView_c07.cpp>
+#include <hpx/TestHPX_SubView_c08.cpp>
+#include <hpx/TestHPX_SubView_c09.cpp>
+#include <hpx/TestHPX_SubView_c10.cpp>
+#include <hpx/TestHPX_SubView_c11.cpp>
+#include <hpx/TestHPX_SubView_c12.cpp>
+#include <hpx/TestHPX_SubView_c13.cpp>
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_Task.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Task.cpp
new file mode 100644
index 0000000000..754e059c57
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Task.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestTaskScheduler.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_Team.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Team.cpp
new file mode 100644
index 0000000000..9851133d03
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Team.cpp
@@ -0,0 +1,75 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_for )
+{
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
+
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
+
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
+}
+
+
+TEST_F( TEST_CATEGORY, team_reduce )
+{
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
+}
+}
+
+#include <TestTeamVector.hpp>
+
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_TeamReductionScan.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_TeamReductionScan.cpp
new file mode 100644
index 0000000000..ea9e9087ba
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_TeamReductionScan.cpp
@@ -0,0 +1,81 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, team_scan )
+{
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10000 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
+}
+
+TEST_F( TEST_CATEGORY, team_long_reduce )
+{
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+TEST_F( TEST_CATEGORY, team_double_reduce )
+{
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_TeamScratch.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_TeamScratch.cpp
new file mode 100644
index 0000000000..d51d380413
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_TeamScratch.cpp
@@ -0,0 +1,83 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_shared_request )
+{
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+TEST_F( TEST_CATEGORY, team_scratch_request )
+{
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
+TEST_F( TEST_CATEGORY, team_lambda_shared_request )
+{
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+#endif
+#endif
+
+TEST_F( TEST_CATEGORY, shmem_size )
+{
+  TestShmemSize< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, multi_level_scratch )
+{
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_TeamVectorRange.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_TeamVectorRange.cpp
new file mode 100644
index 0000000000..21f448f20a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_TeamVectorRange.cpp
@@ -0,0 +1,48 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestTeamVectorRange.hpp>
+
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_UniqueToken.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_UniqueToken.cpp
new file mode 100644
index 0000000000..4f25782237
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_UniqueToken.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestUniqueToken.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_a.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_a.cpp
new file mode 100644
index 0000000000..198aaba0f7
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_a.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewAPI_a.hpp>
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_b.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_b.cpp
new file mode 100644
index 0000000000..bafc735664
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_b.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewAPI_b.hpp>
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_c.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_c.cpp
new file mode 100644
index 0000000000..0397558645
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_c.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewAPI_c.hpp>
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_d.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_d.cpp
new file mode 100644
index 0000000000..aec887189c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_d.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewAPI_d.hpp>
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_e.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_e.cpp
new file mode 100644
index 0000000000..3cc3f0cddd
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewAPI_e.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewAPI_e.hpp>
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewMapping_a.cpp
new file mode 100644
index 0000000000..15b069f112
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewMapping_a.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewMapping_b.cpp
new file mode 100644
index 0000000000..c1ffc79db2
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewMapping_b.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewMapping_subview.cpp
new file mode 100644
index 0000000000..1e6dd240ff
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewMapping_subview.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_ViewOfClass.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewOfClass.cpp
new file mode 100644
index 0000000000..525fa09bf3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_ViewOfClass.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestViewOfClass.hpp>
+
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_View_64bit.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_View_64bit.cpp
new file mode 100644
index 0000000000..18d08cedaa
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_View_64bit.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <hpx/TestHPX_Category.hpp>
+#include <TestView_64bit.hpp>
diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_WorkGraph.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_WorkGraph.cpp
new file mode 100644
index 0000000000..ca980b8a74
--- /dev/null
+++ b/lib/kokkos/core/unit_test/hpx/TestHPX_WorkGraph.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<hpx/TestHPX_Category.hpp>
+#include<TestWorkGraph.hpp>
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicOperations_complexdouble.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicOperations_complexdouble.cpp
new file mode 100644
index 0000000000..8d38e398ca
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicOperations_complexdouble.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestAtomicOperations_complexdouble.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicOperations_complexfloat.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicOperations_complexfloat.cpp
new file mode 100644
index 0000000000..cbaf47683a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicOperations_complexfloat.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestAtomicOperations_complexfloat.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_DeepCopyAlignment.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_DeepCopyAlignment.cpp
new file mode 100644
index 0000000000..bd628e6958
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_DeepCopyAlignment.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestDeepCopy.hpp>
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_LocalDeepCopy.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_LocalDeepCopy.cpp
new file mode 100644
index 0000000000..8b135ad4a1
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_LocalDeepCopy.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestLocalDeepCopy.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_a.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_a.cpp
index 524836d20b..8cea3a76cf 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_a.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_a.cpp
@@ -101,4 +101,11 @@ TEST_F( TEST_CATEGORY, view_subview_right_3 )
   TestViewSubview::test_right_3< TEST_EXECSPACE >();
 }
 
+TEST_F(TEST_CATEGORY, view_static_tests)
+{
+  TestViewSubview::TestSubviewStaticSizes<TEST_EXECSPACE, Kokkos::LayoutLeft>()();
+  TestViewSubview::TestSubviewStaticSizes<TEST_EXECSPACE, Kokkos::LayoutRight>()();
+  TestViewSubview::TestExtentsStaticTests<TEST_EXECSPACE>();
+}
+
 } // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamVectorRange.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamVectorRange.cpp
new file mode 100644
index 0000000000..eff8c73182
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamVectorRange.cpp
@@ -0,0 +1,48 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestTeamVectorRange.hpp>
+
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicOperations_complexdouble.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicOperations_complexdouble.cpp
new file mode 100644
index 0000000000..b2096073d0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicOperations_complexdouble.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestAtomicOperations_complexdouble.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicOperations_complexfloat.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicOperations_complexfloat.cpp
new file mode 100644
index 0000000000..da4d5d3c77
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicOperations_complexfloat.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestAtomicOperations_complexfloat.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_DeepCopyAlignment.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_DeepCopyAlignment.cpp
new file mode 100644
index 0000000000..62af98a731
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_DeepCopyAlignment.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestDeepCopy.hpp>
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp
index df809ae2a9..7a273446a5 100644
--- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp
@@ -101,4 +101,11 @@ TEST_F( TEST_CATEGORY, view_subview_right_3 )
   TestViewSubview::test_right_3< TEST_EXECSPACE >();
 }
 
+TEST_F(TEST_CATEGORY, view_static_tests)
+{
+  TestViewSubview::TestSubviewStaticSizes<TEST_EXECSPACE, Kokkos::LayoutLeft>()();
+  TestViewSubview::TestSubviewStaticSizes<TEST_EXECSPACE, Kokkos::LayoutRight>()();
+  TestViewSubview::TestExtentsStaticTests<TEST_EXECSPACE>();
+}
+
 } // namespace Test
diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_complexdouble.cpp b/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_complexdouble.cpp
new file mode 100644
index 0000000000..f579ff2e5a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_complexdouble.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<qthreads/TestQqthreads_Category.hpp>
+#include<TestAtomicOperations_complexdouble.hpp>
+
diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_complexfloat.cpp b/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_complexfloat.cpp
new file mode 100644
index 0000000000..c5d1ab922c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_complexfloat.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<qthreads/TestQqthreads_Category.hpp>
+#include<TestAtomicOperations_complexfloat.hpp>
+
diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_DeepCopyAlignment.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_DeepCopyAlignment.cpp
new file mode 100644
index 0000000000..22d9dbb2f1
--- /dev/null
+++ b/lib/kokkos/core/unit_test/qthreads/TestQthreads_DeepCopyAlignment.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <qthreads/TestQthreads_Category.hpp>
+#include <TestDeepCopy.hpp>
diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Reductions.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_Reductions.cpp
index f2e2c2339d..6b8e001720 100644
--- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Reductions.cpp
+++ b/lib/kokkos/core/unit_test/qthreads/TestQthreads_Reductions.cpp
@@ -102,7 +102,7 @@ TEST_F( qthreads, scan )
   TestScan< Kokkos::Qthreads >( 0 );
   TestScan< Kokkos::Qthreads >( 100000 );
   TestScan< Kokkos::Qthreads >( 10000000 );
-  Kokkos::Qthreads::fence();
+  Kokkos::Qthreads().fence();
 #endif
 }
 
@@ -118,7 +118,7 @@ TEST_F( qthreads, scan_small )
   TestScanFunctor( 1000000 );
   TestScanFunctor( 10000000 );
 
-  Kokkos::Qthreads::fence();
+  Kokkos::Qthreads().fence();
 #endif
 }
 
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_DeepCopyAlignment.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_DeepCopyAlignment.cpp
new file mode 100644
index 0000000000..85fd89fb26
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_DeepCopyAlignment.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <rocm/TestROCm_Category.hpp>
+#include <TestDeepCopy.hpp>
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp
index 04a7378ec9..637cdd9a7f 100644
--- a/lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp
@@ -176,7 +176,7 @@ struct TestViewROCmAccessible {
   {
     TestViewROCmAccessible self;
     Kokkos::parallel_for( Kokkos::RangePolicy< typename MemSpace::execution_space, TagInit >( 0, N ), self );
-    MemSpace::execution_space::fence();
+    typename MemSpace::execution_space().fence();
 
     // Next access is a different execution space, must complete prior kernel.
     long error_count = -1;
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp
index dd88d3d5ec..4d7e1a8ef2 100644
--- a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp
@@ -101,4 +101,11 @@ TEST_F( TEST_CATEGORY, view_subview_right_3 )
   TestViewSubview::test_right_3< TEST_EXECSPACE >();
 }
 
+TEST_F(TEST_CATEGORY, view_static_tests)
+{
+  TestViewSubview::TestSubviewStaticSizes<TEST_EXECSPACE, Kokkos::LayoutLeft>()();
+  TestViewSubview::TestSubviewStaticSizes<TEST_EXECSPACE, Kokkos::LayoutRight>()();
+  TestViewSubview::TestExtentsStaticTests<TEST_EXECSPACE>();
+}
+
 } // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_AtomicOperations_complexdouble.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_AtomicOperations_complexdouble.cpp
new file mode 100644
index 0000000000..e7354cb116
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_AtomicOperations_complexdouble.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestAtomicOperations_complexdouble.hpp>
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_AtomicOperations_complexfloat.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_AtomicOperations_complexfloat.cpp
new file mode 100644
index 0000000000..50227db29f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_AtomicOperations_complexfloat.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestAtomicOperations_complexfloat.hpp>
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_DeepCopyAlignment.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_DeepCopyAlignment.cpp
new file mode 100644
index 0000000000..8280b49fe2
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_DeepCopyAlignment.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestDeepCopy.hpp>
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_LocalDeepCopy.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_LocalDeepCopy.cpp
new file mode 100644
index 0000000000..a7cbcc171e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_LocalDeepCopy.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestLocalDeepCopy.hpp>
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_a.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_a.cpp
index b9041ae441..6ca6b92f05 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_a.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_a.cpp
@@ -101,4 +101,11 @@ TEST_F( TEST_CATEGORY, view_subview_right_3 )
   TestViewSubview::test_right_3< TEST_EXECSPACE >();
 }
 
+TEST_F(TEST_CATEGORY, view_static_tests)
+{
+  TestViewSubview::TestSubviewStaticSizes<TEST_EXECSPACE, Kokkos::LayoutLeft>()();
+  TestViewSubview::TestSubviewStaticSizes<TEST_EXECSPACE, Kokkos::LayoutRight>()();
+  TestViewSubview::TestExtentsStaticTests<TEST_EXECSPACE>();
+}
+
 } // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_TeamVectorRange.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_TeamVectorRange.cpp
new file mode 100644
index 0000000000..f8d8328f78
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_TeamVectorRange.cpp
@@ -0,0 +1,48 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestTeamVectorRange.hpp>
+
+
diff --git a/lib/kokkos/core/unit_test/standalone/UnitTestMainInit.cpp b/lib/kokkos/core/unit_test/standalone/UnitTestMainInit.cpp
index 2db51658cd..6de5fc7736 100644
--- a/lib/kokkos/core/unit_test/standalone/UnitTestMainInit.cpp
+++ b/lib/kokkos/core/unit_test/standalone/UnitTestMainInit.cpp
@@ -58,8 +58,15 @@
 #ifdef KOKKOS_ENABLE_THREADS
 #include <threads/TestThreads_Category.hpp>
 #endif
-
-#include <TestMemoryPool.hpp>
+#ifdef KOKKOS_ENABLE_HPX
+#include <hpx/TestHPX_Category.hpp>
+#endif
+#ifndef TEST_EXECSPACE
+#ifdef KOKKOS_ENABLE_SERIAL
+#include <serial/TestSerial_Category.hpp>
+#endif
+#endif 
+#include <TestReduceDeviceView.hpp>
 
 int main( int argc, char *argv[] ) {
   Kokkos::initialize(argc,argv);
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_AtomicOperations_complexdouble.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_AtomicOperations_complexdouble.cpp
new file mode 100644
index 0000000000..5201cbdbdb
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_AtomicOperations_complexdouble.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestAtomicOperations_complexdouble.hpp>
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_AtomicOperations_complexfloat.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_AtomicOperations_complexfloat.cpp
new file mode 100644
index 0000000000..bede254243
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_AtomicOperations_complexfloat.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestAtomicOperations_complexfloat.hpp>
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_DeepCopyAlignment.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_DeepCopyAlignment.cpp
new file mode 100644
index 0000000000..e0f76af4e9
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_DeepCopyAlignment.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestDeepCopy.hpp>
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_LocalDeepCopy.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_LocalDeepCopy.cpp
new file mode 100644
index 0000000000..cd0aad7f2e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_LocalDeepCopy.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestLocalDeepCopy.hpp>
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_a.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_a.cpp
index cccf334fc4..983a6ddb66 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_a.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_a.cpp
@@ -101,4 +101,11 @@ TEST_F( TEST_CATEGORY, view_subview_right_3 )
   TestViewSubview::test_right_3< TEST_EXECSPACE >();
 }
 
+TEST_F(TEST_CATEGORY, view_static_tests)
+{
+  TestViewSubview::TestSubviewStaticSizes<TEST_EXECSPACE, Kokkos::LayoutLeft>()();
+  TestViewSubview::TestSubviewStaticSizes<TEST_EXECSPACE, Kokkos::LayoutRight>()();
+  TestViewSubview::TestExtentsStaticTests<TEST_EXECSPACE>();
+}
+
 } // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_TeamVectorRange.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_TeamVectorRange.cpp
new file mode 100644
index 0000000000..62b0d666ce
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_TeamVectorRange.cpp
@@ -0,0 +1,48 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestTeamVectorRange.hpp>
+
+
diff --git a/lib/kokkos/doc/Doxyfile b/lib/kokkos/doc/Doxyfile
deleted file mode 100644
index bc5c7486b2..0000000000
--- a/lib/kokkos/doc/Doxyfile
+++ /dev/null
@@ -1,127 +0,0 @@
-#
-# Include the global look and feel options
-#
-@INCLUDE               = ../../common/Doxyfile
-#
-# Package options
-#
-PROJECT_NAME           = "Kokkos Core Kernels Package"
-PROJECT_NUMBER         = "Version of the Day"
-OUTPUT_DIRECTORY       = .
-OUTPUT_LANGUAGE        = English
-
-EXTRACT_ALL            = NO
-EXTRACT_PRIVATE        = NO
-EXTRACT_STATIC         = YES
-HIDE_UNDOC_MEMBERS     = YES
-HIDE_UNDOC_CLASSES     = YES
-BRIEF_MEMBER_DESC      = YES
-REPEAT_BRIEF           = YES
-ALWAYS_DETAILED_SEC    = YES
-FULL_PATH_NAMES        = NO
-STRIP_FROM_PATH        = 
-INTERNAL_DOCS          = NO
-CLASS_DIAGRAMS         = YES
-SOURCE_BROWSER         = YES
-INLINE_SOURCES         = NO
-STRIP_CODE_COMMENTS    = YES
-REFERENCED_BY_RELATION = NO
-REFERENCES_RELATION    = NO
-CASE_SENSE_NAMES       = YES
-HIDE_SCOPE_NAMES       = NO
-VERBATIM_HEADERS       = YES
-SHOW_INCLUDE_FILES     = YES
-#JAVADOC_AUTOBRIEF      = YES
-INHERIT_DOCS           = YES
-INLINE_INHERITED_MEMB  = YES
-INLINE_INFO            = YES
-SORT_MEMBER_DOCS       = NO
-TAB_SIZE               = 2
-ENABLED_SECTIONS       = 
-SORT_BRIEF_DOCS        = NO
-GENERATE_TODOLIST      = YES
-GENERATE_TESTLIST      = YES
-QUIET                  = NO
-WARNINGS               = YES
-WARN_IF_UNDOCUMENTED   = YES
-WARN_FORMAT            = "$file:$line: $text"
-
-#
-# INPUT: Where to find files that Doxygen should process.  ../classic
-# has a doc/ subdirectory with its own Doxyfile that points to its own
-# files.  The other Kokkos subpackages don't currently have their own
-# Doxyfile files, so we have to do it manually here.
-#
-# mfh 26 Sep 2013: I've only added those directories in the Core
-# subpackage that constitute the "public interface" of that
-# subpackage.  Please feel free to include additional subdirectories
-# of ../core if you want to generate their documentation as well.
-#
-# mfh 26 Sep 2013: I've only added the Kokkos subpackages here that I
-# think are ready for Doxygen documentation generation.  Please feel
-# free to amend this list as you see fit.
-#
-
-INPUT                  = index.doc ../classic ../core/src ../containers/src ../linalg/src
-FILE_PATTERNS          = *.hpp *.cpp *.cuh *.cu
-RECURSIVE              = NO
-EXCLUDE_PATTERNS       = *.x *.o *.out
-EXAMPLE_PATH           = 
-EXAMPLE_RECURSIVE       = YES
-EXAMPLE_PATTERNS       = *.cpp *.hpp
-IMAGE_PATH             = 
-INPUT_FILTER           = 
-ALPHABETICAL_INDEX     = YES
-COLS_IN_ALPHA_INDEX    = 4
-IGNORE_PREFIX          = 
-#
-# What diagrams are created
-#
-CLASS_GRAPH            = YES
-COLLABORATION_GRAPH    = NO
-INCLUDE_GRAPH          = NO
-INCLUDED_BY_GRAPH      = NO
-GRAPHICAL_HIERARCHY    = YES
-#
-# Preprocessing
-#
-ENABLE_PREPROCESSING   = YES
-MACRO_EXPANSION        = YES
-EXPAND_ONLY_PREDEF     = YES
-SEARCH_INCLUDES        = YES
-INCLUDE_FILE_PATTERNS  = 
-PREDEFINED             = DOXYGEN_SHOULD_SKIP_THIS DOXYGEN_USE_ONLY
-INCLUDE_PATH           = ../src
-EXPAND_AS_DEFINED      = 
-#
-# Links to other packages
-#
-TAGFILES               = ../../common/tag_files/teuchos.tag=../../../teuchos/doc/html ../../common/tag_files/epetra.tag=../../../epetra/doc/html \
-                         ../../common/tag_files/belos.tag=../../../belos/doc/html ../../common/tag_files/anasazi.tag=../../../anasazi/doc/html \
-                         ../../common/tag_files/kokkos.tag=../../../kokkos/doc/html 
-GENERATE_TAGFILE       = ../../common/tag_files/tpetra.tag
-ALLEXTERNALS           = NO
-EXTERNAL_GROUPS        = NO
-#
-# Environment
-#
-PERL_PATH              = /usr/bin/perl
-HAVE_DOT               = YES
-DOT_PATH               = 
-MAX_DOT_GRAPH_WIDTH    = 1024
-MAX_DOT_GRAPH_HEIGHT   = 1024
-#
-# What kind of documentation is generated
-#
-#GENERATE_HTML          = YES
-#HTML_OUTPUT            = html
-#HTML_HEADER            = includes/header.html
-#HTML_FOOTER            = includes/footer.html
-#HTML_STYLESHEET        = includes/stylesheet.css
-#HTML_ALIGN_MEMBERS     = YES
-GENERATE_HTMLHELP      = NO
-DISABLE_INDEX          = NO
-GENERATE_LATEX         = NO
-GENERATE_RTF           = NO
-GENERATE_MAN           = NO
-GENERATE_XML           = NO
diff --git a/lib/kokkos/doc/Kokkos_PG.pdf b/lib/kokkos/doc/Kokkos_PG.pdf
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zLI27U0Bt0hov;%{Q?xnkG};J%(U+g_&l86Zat;g%4LrGNst}k86v`|ip@-0C{trkE
BOaA}>

diff --git a/lib/kokkos/doc/build_docs b/lib/kokkos/doc/build_docs
deleted file mode 100755
index da1d3e4f6e..0000000000
--- a/lib/kokkos/doc/build_docs
+++ /dev/null
@@ -1,15 +0,0 @@
-#!/bin/sh
-
-if [ $TRILINOS_HOME ]; then
-  echo "TRILINOS_HOME has already been set!"
-else
-  echo "TRILINOS_HOME has not been set.  Setting it!"
-  export TRILINOS_HOME=`pwd`/../../..
-fi
-
-echo
-echo "Generating main Kokkos doxygen documentation ..."
-echo
-
-doxygen Doxyfile
-
diff --git a/lib/kokkos/doc/design_notes_space_instances.md b/lib/kokkos/doc/design_notes_space_instances.md
deleted file mode 100644
index 0124dfbc87..0000000000
--- a/lib/kokkos/doc/design_notes_space_instances.md
+++ /dev/null
@@ -1,131 +0,0 @@
-# Design Notes for Execution and Memory Space Instances
-
-## Objective
-
- * Enable Kokkos interoperability with coarse-grain tasking models
- 
-## Requirements
-
- * Backwards compatable with existing Kokkos API
- * Support existing Host execution spaces (Serial, Threads, OpenMP, maybe Qthreads)
- * Support DARMA threading model (may require a new Host execution space)
- * Support Uintah threading model, i.e. indepentant worker threadpools working of of shared task queues
- 
-  
-## Execution Space
-
-  * Parallel work is *dispatched* on an execution space instance
-  
-  * Execution space instances are conceptually disjoint/independant from each other 
-  
-
-## Host Execution Space Instances
-
-  *  A host-side *control* thread dispatches work to an instance
-
-  * `main` is the initial control thread
-
-  *  A host execution space instance is an organized thread pool
-
-  *  All instances are disjoint, i.e. hardware resources are not shared between instances
-
-  *  Exactly one control thread is associated with
-     an instance and only that control thread may
-     dispatch work to to that instance
-
-  *  The control thread is a member of the instance
-
-  *  The pool of threads associated with an instances is not mutatable during that instance existance
-
-  *  The pool of threads associated with an instance may be masked
-
-    -  Allows work to be dispatched to a subset of the pool
-
-    -  Example: only one hyperthread per core of the instance
-
-    -  A mask can be applied during the policy creation of a parallel algorithm
- 
-    -  Masking is portable by defining it as ceiling of fraction between [0.0, 1.0] 
-       of the available resources
-
-```
-class ExecutionSpace {
-public:
-  using execution_space = ExecutionSpace;
-  using memory_space = ...;
-  using device_type = Kokkos::Device<execution_space, memory_space>;
-  using array_layout = ...;
-  using size_type = ...;
-  using scratch_memory_space = ...;
-  
-  
-  class Instance
-  {
-    int thread_pool_size( int depth = 0 );
-    ...
-  };
-  
-  class InstanceRequest
-  {
-  public:
-    using Control = std::function< void( Instance * )>;
-    
-    InstanceRequest( Control control
-                   , unsigned thread_count
-                   , unsigned use_numa_count = 0
-                   , unsigned use_cores_per_numa = 0
-                   );    
-  
-  };
-  
-  static bool in_parallel();
-  
-  static bool sleep();
-  static bool wake();
-  
-  static void fence();
-  
-  static void print_configuration( std::ostream &, const bool detailed = false );
-  
-  static void initialize( unsigned thread_count = 0
-                        , unsigned use_numa_count = 0
-                        , unsigned use_cores_per_numa = 0
-                        );
-  
-  // Partition the current instance into the requested instances
-  // and run the given functions on the cooresponding instances
-  // will block until all the partitioned instances complete and 
-  // the original instance will be restored 
-  //
-  // Requires that the space has already been initialized
-  // Requires that the request can be statisfied by the current instance
-  //   i.e. the sum of number of requested threads must be less than the 
-  //   max_hardware_threads
-  //
-  // Each control functor will accept a handle to its new default instance
-  // Each instance must be independant of all other instances 
-  //   i.e. no assumption on scheduling between instances
-  // The user is responible for checking the return code for errors
-  static int run_instances( std::vector< InstanceRequest> const& requests );
-  
-  static void finalize();
-
-  static int is_initialized();
-  
-  static int concurrency();
-  
-  static int thread_pool_size( int depth = 0 );
-  
-  static int thread_pool_rank();
-  
-  static int max_hardware_threads();
-  
-  static int hardware_thread_id();
-                        
- };
-
-```
- 
-
-
-
diff --git a/lib/kokkos/doc/develop_builds.md b/lib/kokkos/doc/develop_builds.md
deleted file mode 100644
index 9a211fa776..0000000000
--- a/lib/kokkos/doc/develop_builds.md
+++ /dev/null
@@ -1,76 +0,0 @@
-
-# Places to build options: architecture, device, advanced options, cuda options
-
-These are the files that need to be updated when a new architecture or device is
-added:
-
-  + generate_makefile.bash
-      * Interface for makefile system
-  + cmake/kokkos_options.cmake
-      * Interface for cmake system
-  + Makefile.kokkos
-      * Main logic for build (make and cmake) and defines (KokkosCore_config.h)
-  + core/unit_test/UnitTestConfig.make
-      * Unit test for Makefile.kokkos
-
-In general, an architecture is going to be from on of these platforms:
-  + AMD
-  + ARM
-  + IBM
-  + Intel
-  + Intel Xeon Phi
-  + NVIDIA
-Although not strictly necessary, it is helpful to keep things organized by
-grouping by platform.
-
-### generate_makefile.sh
-
-The bash code does not do any error checking on the `--arch=`  or `--device=`
-arguments thus strictly speaking you do not *need* to do anything to add a 
-device or architecture; however, you should add it to the help menu.  For the
-archictectures, please group by one of the platforms listed above.
-
-
-### cmake/kokkos_options.cmake and cmake/kokkos_settings.cmake
-
-The options for the CMake build system are: `-DKOKKOS_HOST_ARCH:STRING=` and
-`-DKOKKOS_ENABLE_<device>:BOOL=`.  Although any string can be passed into
-KOKKOS_HOST_ARCH option, it is checked against an accepted list.  Likewise, the
-KOKKOS_ENABLE_<device> must have the option added AND it is formed using the
-list. Thus: 
-  + A new architecture should be added to the KOKKOS_HOST_ARCH_LIST variable.
-  + A new device should be added to the KOKKOS_DEVICES_LIST variable **AND** a
-    KOKKOS_ENABLE_<newdevice> option specified (see KOKKOS_ENABLE_CUDA for
-    example).
-  + A new device should be added to the KOKKOS_DEVICES_LIST variable **AND** a
-
-The translation from option to the `KOKKOS_SETTINGS` is done in
-`kokkos_settings.cmake`.  This translation is automated for some types if you ad
-to the list, but for others, it may need to be hand coded. 
-
-
-### Makefile.kokkos
-
-This is the main coding used by both the make and cmake system for defining
-the sources (generated makefile and cmake snippets by `core/src/Makefile`), for
-setting the defines in KokkosCore_config.h, and defining various internal
-variables.  To understand how to add to this file, you should work closely with
-the Kokkos development team.
-
-
-### core/unit_test/UnitTestConfig.make
-
-This file is used to check the build system in a platform-independent way.  It
-works by looping over available architectures and devices; thus, you should add
-your new architecure to KOKKOS_ARCH_OPTIONS and your new device to 
-KOKKOS_DEVICE_OPTIONS to be tested.  The build system tests work by grepping the
-generated build files (automatically).  The header file tests work by diffing
-the generated file with results that are stored in
-`core/unit_tests/config/results` (namespaced by ARCH_DEVICE_).  Thus, you will
-need to add accepted results to this directory for diffing.
-
-The CMake build system is also tested in `core/unit_tests/config/cmaketest`.
-Because it uses cmake/kokkos_options.cmake, it already has the tests to loop
-over.  It is diffed with the same files that the build system is tested with.
-Thus, if you are consistent in all of the files listed, the unit tests should
-pass automatically.
diff --git a/lib/kokkos/doc/hardware_identification/query_cuda_arch.cpp b/lib/kokkos/doc/hardware_identification/query_cuda_arch.cpp
deleted file mode 100644
index 383f04e34e..0000000000
--- a/lib/kokkos/doc/hardware_identification/query_cuda_arch.cpp
+++ /dev/null
@@ -1,24 +0,0 @@
-#include <cstdio>
-#include <cuda_runtime_api.h>
-int main()
-{
-	cudaDeviceProp prop;
-  const cudaError_t err_code = cudaGetDeviceProperties(&prop, 0);
-  if (cudaSuccess != err_code) {
-		fprintf(stderr,"cudaGetDeviceProperties failed: %s\n", cudaGetErrorString(err_code));
-		return -1;
-	}
-  switch (prop.major) {
-    case 3:
-      printf("Kepler"); break;
-    case 5:
-      printf("Maxwell"); break;
-    case 6:
-      printf("Pascal"); break;
-    default:
-      fprintf(stderr, "Unspported Device %d%d\n", (int)prop.major, (int)prop.minor);
-      return -1;
-  }
-  printf("%d%d\n", (int)prop.major, (int)prop.minor);
-  return 0;
-}
diff --git a/lib/kokkos/doc/index.doc b/lib/kokkos/doc/index.doc
deleted file mode 100644
index 27a9e4f2e7..0000000000
--- a/lib/kokkos/doc/index.doc
+++ /dev/null
@@ -1,72 +0,0 @@
-/*! 
-\mainpage Trilinos/Kokkos: Shared-memory programming interface and computational kernels
-
-\section Kokkos_Intro Introduction
-
-The %Kokkos package has two main components.  The first, sometimes
-called "%Kokkos Array" or just "%Kokkos," implements a
-performance-portable shared-memory parallel programming model and data
-containers.  The second, called "%Kokkos Classic," consists of
-computational kernels that support the %Tpetra package.
-
-\section Kokkos_Kokkos The %Kokkos programming model
-
-%Kokkos implements a performance-portable shared-memory parallel
-programming model and data containers.  It lets you write an algorithm
-once, and just change a template parameter to get the optimal data
-layout for your hardware.  %Kokkos has back-ends for the following
-parallel programming models:
-
-- Kokkos::Threads: POSIX Threads (Pthreads)
-- Kokkos::OpenMP: OpenMP
-- Kokkos::Cuda: NVIDIA's CUDA programming model for graphics
-  processing units (GPUs)
-- Kokkos::Serial: No thread parallelism
-
-%Kokkos also has optimizations for shared-memory parallel systems with
-nonuniform memory access (NUMA).  Its containers can hold data of any
-primitive ("plain old") data type (and some aggregate types).  %Kokkos
-Array may be used as a stand-alone programming model.
-
-%Kokkos' parallel operations include the following:
-
-- parallel_for: a thread-parallel "for loop"
-- parallel_reduce: a thread-parallel reduction
-- parallel_scan: a thread-parallel prefix scan operation
-
-as well as expert-level platform-independent interfaces to thread
-"teams," per-team "shared memory," synchronization, and atomic update
-operations.
-
-%Kokkos' data containers include the following:
-
-- Kokkos::View: A multidimensional array suitable for thread-parallel
-  operations.  Its layout (e.g., row-major or column-major) is
-  optimized by default for the particular thread-parallel device.
-- Kokkos::Vector: A drop-in replacement for std::vector that eases
-  porting from standard sequential C++ data structures to %Kokkos'
-  parallel data structures.
-- Kokkos::UnorderedMap: A parallel lookup table comparable in
-  functionality to std::unordered_map.
-
-%Kokkos also uses the above basic containers to implement higher-level
-data structures, like sparse graphs and matrices.
-
-A good place to start learning about %Kokkos would be <a href="http://trilinos.sandia.gov/events/trilinos_user_group_2013/presentations/2013-11-TUG-Kokkos-Tutorial.pdf">these tutorial slides</a> from the 2013 Trilinos Users' Group meeting.
-
-\section Kokkos_Classic %Kokkos Classic
-
-"%Kokkos Classic" consists of computational kernels that support the
-%Tpetra package.  These kernels include sparse matrix-vector multiply,
-sparse triangular solve, Gauss-Seidel, and dense vector operations.
-They are templated on the type of objects (\c Scalar) on which they
-operate.  This component was not meant to be visible to users; it is
-an implementation detail of the %Tpetra distributed linear algebra
-package.  
-
-%Kokkos Classic also implements a shared-memory parallel programming
-model.  This inspired and preceded the %Kokkos programming model
-described in the previous section.  Users should consider the %Kokkos
-Classic programming model deprecated, and prefer the new %Kokkos
-programming model.
-*/
diff --git a/lib/kokkos/doc/kokkos-promotion.txt b/lib/kokkos/doc/kokkos-promotion.txt
deleted file mode 100644
index 0aede5f328..0000000000
--- a/lib/kokkos/doc/kokkos-promotion.txt
+++ /dev/null
@@ -1,196 +0,0 @@
-Summary:
-
-- Step 1: Testing Kokkos itself using test_all_sandia
-
-- Step 2: Testing of Kokkos integrated into Trilinos (scripts/trilinos-integration/*.sh)
-
-- Step 3: Close all issues labeled "InDevelop"
-
-- Step 4: Locally update CHANGELOG, merge into master, edit scripts/master_history.txt
-
-- Step 5: Locally snapshot new master into corresponding Trilinos branch (develop or temporary), push with checking-test-sems.sh
-
-- Step 6: Push local Kokkos master to GitHub (need Owner approval)
-
-Steps 1, 2, and 4 include testing that may fail. These failures must be fixed either by pull requests to Kokkos develop, or by creating a new Trilinos branch for parts of Trilinos that must be updated. This is what usually takes the most time.
-
-
-// -------------------------------------------------------------------------------- //
-
-
-Step 1: The following should be repeated on enough machines to cover all
-supported compilers. Those machines are:
-
-    kokkos-dev
-    ??? <- TODO: identify other machines
-
-  1.1. Clone kokkos develop branch (or just switch to it)
-
-         git clone -b develop git@github.com:kokkos/kokkos.git
-         cd kokkos
-
-  1.2. Create a testing directory
-
-         mkdir testing
-         cd testing
-
-  1.3. Run the test_all_sandia script with no options to test all compilers
-
-         nohup ../scripts/test_all_sandia &
-         tail -f nohup.out                   # to watch progress
-
-// -------------------------------------------------------------------------------- //
-
-Step 2:
-  2.1. Build and test Trilinos with 4 different configurations; Run scripts for white and shepard that are provided in kokkos/scripts/trilinos-integration. These scripts load their own modules/environment, so don't require preparation. You can run all four at the same time, use separate directories for each.
-
-         mkdir serial
-         cd serial
-         nohup KOKKOS_PATH/scripts/trilinos-integration/shepard_jenkins_run_script_serial_intel &
-
-  2.2. Compare the compile errors and test failures between updated and pristine versions. There may be compile failures that happen in both, tests that fail in both, and there may be tests that only fail some times (thus, rerun tests manually as needed).
-
-// -------------------------------------------------------------------------------- //
-
-Step 3: Close all issues labeled "InDevelop"
-      
-       Use the GitHub web interface: https://github.com/kokkos/kokkos/issues?q=is%3Aopen+is%3Aissue+label%3AInDevelop
-       Select all with checkbox in upper left, "Mark as closed" 
-
-// -------------------------------------------------------------------------------- //
-
-Step 4: This step should be run on kokkos-dev
-
-  4.1. If you don't have a GitHub token already, generate one for yourself (this will give you TOKEN):
-
-       https://github.com/settings/tokens
-
-  4.2. Get a clean copy of the Kokkos develop branch
-
-       git clone -b develop git@github.com:kokkos/kokkos.git
-       cd kokkos
-
-  4.3. If you haven't already, install Ruby and the "github_changelog_generator" "gem"
-       The github_changelog_generator is here: https://github.com/skywinder/github-changelog-generator
-       Its compatible Ruby version can be found here: https://github.com/skywinder/github-changelog-generator/blob/master/.ruby-version
-       Grab the corresponding Ruby version from here: https://www.ruby-lang.org/en/downloads/
-       Follow the usual configure,make,make install process: https://www.ruby-lang.org/en/documentation/installation/#building-from-source
-       Note that you will likely have to install to a non-default location with "./configure --prefix=/path"
-
-  4.4. Generate the initial changelog. Use the most recent tag as OLDTAG (`git tag -l` can show you all tags). The NEWTAG is the new version number, e.g. "2.04.00". RUN THIS OUTSIDE THE KOKKOS SOURCE TREE!
-
-       github_changelog_generator kokkos/kokkos --token TOKEN --no-pull-requests --include-labels 'InDevelop' --exclude-labels 'question,DevelopOnly' --enhancement-labels 'enhancement,Feature Request' --future-release 'NEWTAG' --between-tags 'NEWTAG,OLDTAG'
-       cat CHANGELOG.md
-
-       Note: you may need to set an HTTPS proxy in order for this script to work:
-       export https_proxy=http://wwwproxy.sandia.gov:80
-
-  4.5. Manually cleanup and commit the change log.
-       (Copy the new section from the generated CHANGELOG.md to KOKKOS_PATH/CHANGELOG.md)
-       (Make desired changes to CHANGELOG.md to enhance clarity (remove issues not noteworthy))
-       (Commit the CHANGELOG.md locally to develop)
-
-       The changelog commit message should be:
-
-          Adding Changelog for Release A.B.CD
-
-          Part of Kokkos C++ Performance Portability Programming EcoSystem A.B
-
-  4.6. Merge develop into master. DO NOT FAST-FORWARD THE MERGE!!!!
-       DO NOT USE AN OLD GIT VERSION!!!!
-
-       (From kokkos directory):
-       git checkout master
-       git merge --no-ff develop
-
-       The merge commit message should be:
-
-          Merge branch 'develop' for A.B.CD
-
-          Part of Kokkos C++ Performance Portability Programming EcoSystem A.B
-
-  4.7. Update the tag in kokkos/scripts/master_history.txt
-
-       Tag description: MajorNumber.MinorNumber.WeeksSinceMinorNumberUpdate
-       Tag field widths: #.#.##
-       date description: month:day:year
-       date field widths: ##:##:####
-       master description: SHA1 of previous master commit (use `git log --first-parent master`)
-       develop description: SHA1 of merged develop branch (use `git log develop`)
-       SHA1 field width: ######## (8 chars)
-
-       # Append to scripts/master_history.txt:
-
-       tag:  2.03.13    date: 07:27:2017    master: da314444    develop: 29ccb58a
-       
-       git commit --amend -a
-
-       Keep the merge commit as described in 4.6
-
-  4.8. Create the new tag:
-
-       git tag -a #.#.##
-
-         (type the following into the tag message (same as for step 4.7))
-         tag: #.#.##
-         date: mm/dd/yyyy
-         master: sha1
-         develop: sha1
-
-  4.9. DO NOT PUSH YET !!!
-
-
-// -------------------------------------------------------------------------------- //
-
-Step 5: This step can be done on any SEMS machine (e.g. kokkos-dev). Actually, the checkin step requires lots of disk space and RAM. Use ceerws1113 if you have access to it.
-
-  5.1. Clone the Trilinos corresponding branch (or just switch to it)
-
-        git clone -b kokkos-develop git@github.com:trilinos/Trilinos.git
-        TRILINOS_PATH=$PWD/Trilinos
-
-  5.2. Snapshot Kokkos into Trilinos - this requires python/2.7.9 and that both Trilinos and Kokkos be clean - no untracked or modified files. Run the following outside of the Kokkos and Trilinos source trees. 
-
-      * Use the master branch of Kokkos for this.
-
-        module load sems-python/2.7.9
-        python $KOKKOS_PATH/scripts/snapshot.py $KOKKOS_PATH $TRILINOS_PATH/packages
-
-       If snapshotting kokkos-kernels, use the snapshot.py in kokkos.
-
-  5.3. Push this Trilinos branch to GitHub, open a pull request for it.
-       The pull request title should be
-
-       Kokkos + KokkosKernels Promotion To Version X.X.XX
-
-       Mention @trilinos/kokkos and @trilinos/kokkos-kernels
-
-       Add a short description of the most significant features and bug fixes.
-
-       Then add:
-
-       ## Kokkos Changelog
-
-       And copy-paste the content for this release from the kokkos CHANGELOG.md file, then do the same for kokkos-kernels under:
-
-       ## KokkosKernels Changelog
-
-  5.4. Wait for Trilinos Autotester results
-
-  5.5. If there are failures, fix and backtrack. Otherwise, go to next step
-
-// -------------------------------------------------------------------------------- //
-
-Step 6: Push Kokkos master and develop to GitHub (requires Owner permission).
-      
-  6.1. Master branch:
-       cd KOKKOS_PATH
-       git checkout master
-       git push --follow-tags origin master 
-
-  6.2. Develop branch: First merge (--no-ff) master back into develop
-       cd KOKKOS_PATH
-       git checkout develop
-       git merge --no-ff maseter
-       git push origin develop 
-
diff --git a/lib/kokkos/example/cmake/Dependencies.cmake b/lib/kokkos/example/cmake/Dependencies.cmake
index ed1ec4c725..741db6a0c4 100644
--- a/lib/kokkos/example/cmake/Dependencies.cmake
+++ b/lib/kokkos/example/cmake/Dependencies.cmake
@@ -1,3 +1,3 @@
 TRIBITS_PACKAGE_DEFINE_DEPENDENCIES(
-  TEST_OPTIONAL_TPLS CUSPARSE MKL
+  TEST_OPTIONAL_TPLS CUSPARSE MKL HPX
   )
diff --git a/lib/kokkos/example/common/VectorImport.hpp b/lib/kokkos/example/common/VectorImport.hpp
index 566f03a293..dd35bd5687 100644
--- a/lib/kokkos/example/common/VectorImport.hpp
+++ b/lib/kokkos/example/common/VectorImport.hpp
@@ -110,10 +110,10 @@ class VectorImport {
 private:
 
   // rank == 1 or array_layout == LayoutRight
-  enum { OK = Kokkos::Impl::StaticAssert<
-           ( VectorType::rank == 1 ) ||
-           std::is_same< typename VectorType::array_layout , Kokkos::LayoutRight >::value
-         >::value };
+  static_assert(
+             ( VectorType::rank == 1 ) ||
+             std::is_same< typename VectorType::array_layout , Kokkos::LayoutRight >::value,
+             "Kokkos::Example::VectorImport Assert Fail: rank != 1 or array_layout != LayoutRight" );
 
   typedef typename VectorType::HostMirror HostVectorType ;
 
@@ -153,7 +153,7 @@ public:
       , buffer( arg_buffer )
     {
       Kokkos::parallel_for( index.dimension_0() , *this );
-      execution_space::fence();
+      execution_space().fence();
     }
   };
 
diff --git a/lib/kokkos/example/feint/Makefile b/lib/kokkos/example/feint/Makefile
index 12e09123df..61ddb3e276 100644
--- a/lib/kokkos/example/feint/Makefile
+++ b/lib/kokkos/example/feint/Makefile
@@ -47,6 +47,10 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
   OBJ_EXAMPLE_FEINT += feint_openmp.o
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1)
+  OBJ_EXAMPLE_FEINT += feint_hpx.o
+endif
+
 TARGETS = $(EXE_EXAMPLE_FEINT)
 
 #TEST_TARGETS =
diff --git a/lib/kokkos/example/feint/feint_hpx.cpp b/lib/kokkos/example/feint/feint_hpx.cpp
new file mode 100644
index 0000000000..12e1a5af4e
--- /dev/null
+++ b/lib/kokkos/example/feint/feint_hpx.cpp
@@ -0,0 +1,67 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+
+#if defined(KOKKOS_ENABLE_HPX)
+
+#include <feint.hpp>
+
+namespace Kokkos {
+namespace Example {
+
+template void feint<Kokkos::Experimental::HPX, false>(
+  const unsigned global_elem_nx ,
+  const unsigned global_elem_ny ,
+  const unsigned global_elem_nz );
+
+template void feint<Kokkos::Experimental::HPX, true>(
+  const unsigned global_elem_nx ,
+  const unsigned global_elem_ny ,
+  const unsigned global_elem_nz );
+
+} /* namespace Example */
+} /* namespace Kokkos */
+
+#endif /* #if defined( KOKKOS_ENABLE_HPX ) */
+
diff --git a/lib/kokkos/example/fenl/CGSolve.hpp b/lib/kokkos/example/fenl/CGSolve.hpp
index 4723ed8ce1..276c18e4d7 100644
--- a/lib/kokkos/example/fenl/CGSolve.hpp
+++ b/lib/kokkos/example/fenl/CGSolve.hpp
@@ -259,7 +259,7 @@ void cgsolve( const ImportType & import
     timer.reset();
     /* import p    */  import( pAll );
     /* Ap = A * p  */  multiply( count_owned , Ap , A , pAll );
-    Space::fence();
+    Space().fence();
     matvec_time += timer.seconds();
 
     const double pAp_dot = Kokkos::Example::all_reduce( dot( count_owned , p , Ap ) , import.comm );
@@ -278,7 +278,7 @@ void cgsolve( const ImportType & import
     ++iteration ;
   }
 
-  Space::fence();
+  Space().fence();
   iter_time = wall_clock.seconds();
 
   if ( 0 != result ) {
diff --git a/lib/kokkos/example/fenl/fenl.cpp b/lib/kokkos/example/fenl/fenl.cpp
index 11894a774d..77c51ab551 100644
--- a/lib/kokkos/example/fenl/fenl.cpp
+++ b/lib/kokkos/example/fenl/fenl.cpp
@@ -89,6 +89,28 @@ Perf fenl< Kokkos::OpenMP , Kokkos::Example::BoxElemPart::ElemQuadratic >(
 
 #endif
 
+
+#if defined (KOKKOS_ENABLE_HPX)
+
+template
+Perf fenl< Kokkos::Experimental::HPX , Kokkos::Example::BoxElemPart::ElemLinear >(
+  MPI_Comm comm ,
+  const int use_print ,
+  const int use_trials ,
+  const int use_atomic ,
+  const int global_elems[] );
+
+
+template
+Perf fenl< Kokkos::Experimental::HPX , Kokkos::Example::BoxElemPart::ElemQuadratic >(
+  MPI_Comm comm ,
+  const int use_print ,
+  const int use_trials ,
+  const int use_atomic ,
+  const int global_elems[] );
+
+#endif
+
 #if defined (KOKKOS_ENABLE_SERIAL)
 
 template
diff --git a/lib/kokkos/example/fenl/fenl_functors.hpp b/lib/kokkos/example/fenl/fenl_functors.hpp
index d0b484b5fb..96c89de29b 100644
--- a/lib/kokkos/example/fenl/fenl_functors.hpp
+++ b/lib/kokkos/example/fenl/fenl_functors.hpp
@@ -162,7 +162,7 @@ public:
 
       } while ( failed_insert_count );
 
-      execution_space::fence();
+      execution_space().fence();
       results.ratio = (double)node_node_set.size() / (double)node_node_set.capacity();
       results.fill_node_set = wall_clock.seconds();
       //--------------------------------
@@ -189,14 +189,14 @@ public:
       //--------------------------------
       // Fill graph's entries from the (node,node) set.
 
-      execution_space::fence();
+      execution_space().fence();
       results.scan_node_count = wall_clock.seconds();
 
       wall_clock.reset();
       phase = FILL_GRAPH_ENTRIES ;
       Kokkos::parallel_for( node_node_set.capacity() , *this );
 
-      execution_space::fence();
+      execution_space().fence();
       results.fill_graph_entries = wall_clock.seconds();
 
       //--------------------------------
@@ -213,7 +213,7 @@ public:
 
       Kokkos::parallel_for( node_count , *this );
 
-      execution_space::fence();
+      execution_space().fence();
       results.sort_graph_entries = wall_clock.seconds();
 
       //--------------------------------
@@ -223,7 +223,7 @@ public:
       elem_graph = ElemGraphType("elem_graph", elem_node_id.extent(0) );
       Kokkos::parallel_for( elem_node_id.extent(0) , *this );
 
-      execution_space::fence();
+      execution_space().fence();
       results.fill_element_graph = wall_clock.seconds();
     }
 
@@ -529,7 +529,7 @@ public:
       Kokkos::deep_copy( row_count , 0u );
       Kokkos::parallel_for( elem_node_id.extent(0) , *this );
 
-      execution_space::fence();
+      execution_space().fence();
 
       //--------------------------------
       // Done with the temporary sets and arrays
@@ -543,7 +543,7 @@ public:
       phase = SORT_GRAPH_ENTRIES ;
       Kokkos::parallel_for( residual.extent(0) , *this );
 
-      execution_space::fence();
+      execution_space().fence();
 
       phase = GATHER_FILL ;
     }
diff --git a/lib/kokkos/example/fenl/fenl_impl.hpp b/lib/kokkos/example/fenl/fenl_impl.hpp
index 1996a79729..4f756435c1 100644
--- a/lib/kokkos/example/fenl/fenl_impl.hpp
+++ b/lib/kokkos/example/fenl/fenl_impl.hpp
@@ -345,7 +345,7 @@ Perf fenl(
 
     SparseMatrixType jacobian( mesh_to_graph.graph );
 
-    Space::fence();
+    Space().fence();
 
     perf.create_sparse_matrix = maximum( comm , wall_clock.seconds() );
 
@@ -440,7 +440,7 @@ Perf fenl(
         gatherfill.apply();
       }
 
-      Space::fence();
+      Space().fence();
       perf.fill_time = maximum( comm , wall_clock.seconds() );
 
       //--------------------------------
@@ -450,7 +450,7 @@ Perf fenl(
 
       dirichlet.apply();
 
-      Space::fence();
+      Space().fence();
       perf.bc_time = maximum( comm , wall_clock.seconds() );
 
       //--------------------------------
diff --git a/lib/kokkos/example/fenl/main.cpp b/lib/kokkos/example/fenl/main.cpp
index 73f93a4a98..bd65e7683a 100644
--- a/lib/kokkos/example/fenl/main.cpp
+++ b/lib/kokkos/example/fenl/main.cpp
@@ -69,6 +69,7 @@ enum { CMD_USE_THREADS = 0
      , CMD_USE_CUDA
      , CMD_USE_ROCM
      , CMD_USE_OPENMP
+     , CMD_USE_HPX
      , CMD_USE_CUDA_DEV
      , CMD_USE_FIXTURE_X
      , CMD_USE_FIXTURE_Y
@@ -98,6 +99,10 @@ void print_cmdline( std::ostream & s , const int cmd[] )
       << ") CORE_PER_NUMA(" << cmd[ CMD_USE_CORE_PER_NUMA ]
       << ")" ;
   }
+  if ( cmd[ CMD_USE_HPX ] ) {
+    s << " HPX(" << cmd[ CMD_USE_HPX ]
+      << ")" ;
+  }
   if ( cmd[ CMD_USE_FIXTURE_X ] ) {
     s << " Fixture(" << cmd[ CMD_USE_FIXTURE_X ]
       << "x" << cmd[ CMD_USE_FIXTURE_Y ]
@@ -170,6 +175,7 @@ void run( MPI_Comm comm , const int cmd[] )
   if ( 0 == comm_rank ) {
     if ( cmd[ CMD_USE_THREADS ] ) { std::cout << "THREADS , " << cmd[ CMD_USE_THREADS ] ; }
     else if ( cmd[ CMD_USE_OPENMP ] ) { std::cout << "OPENMP , " << cmd[ CMD_USE_OPENMP ] ; }
+    else if ( cmd[ CMD_USE_HPX ] ) { std::cout << "HPX , " << cmd[ CMD_USE_HPX ] ; }
     else if ( cmd[ CMD_USE_CUDA ] ) { std::cout << "CUDA" ; }
     else if ( cmd[ CMD_USE_ROCM ] ) { std::cout << "ROCM" ; }
 
@@ -331,8 +337,10 @@ int main( int argc , char ** argv )
         << " -target-pid " << my_os_pid << " &";
     if (p_rank == 0)
       std::cout << cmd.str() << std::endl;
-    system(cmd.str().c_str());
-    system("sleep 10");
+    int error = system(cmd.str().c_str());
+    if(error) printf("System Call Result: %i\n",error);
+    error = system("sleep 10");
+    if(error) printf("System Call Result: %i\n",error);
   }
 
   if ( ! cmdline[ CMD_ERROR ] && ! cmdline[ CMD_ECHO ] ) {
diff --git a/lib/kokkos/example/md_skeleton/force.cpp b/lib/kokkos/example/md_skeleton/force.cpp
index 53a48f3fef..beb2dc8929 100644
--- a/lib/kokkos/example/md_skeleton/force.cpp
+++ b/lib/kokkos/example/md_skeleton/force.cpp
@@ -178,7 +178,7 @@ double2 force(System &s,int evflag) {
   else
     Kokkos::parallel_reduce(s.nlocal,f,ev);
 
-  execution_space::fence();
+  execution_space().fence();
   return ev;
 }
 
diff --git a/lib/kokkos/example/md_skeleton/neighbor.cpp b/lib/kokkos/example/md_skeleton/neighbor.cpp
index 25cabb3302..60e33d31f7 100644
--- a/lib/kokkos/example/md_skeleton/neighbor.cpp
+++ b/lib/kokkos/example/md_skeleton/neighbor.cpp
@@ -388,11 +388,11 @@ void neigh_build(System &s) {
     MemsetZeroFunctor f_zero;
     f_zero.ptr = (void*) s.bincount.ptr_on_device();
     Kokkos::parallel_for(s.mbins, f_zero);
-    execution_space::fence();
+    execution_space().fence();
 
     BinningFunctor f(s);
     Kokkos::parallel_for(s.natoms, f);
-    execution_space::fence();
+    execution_space().fence();
 
     /* Check if bins was large enough, if nor reallocated and rerun */
 
@@ -416,7 +416,7 @@ void neigh_build(System &s) {
     BuildFunctor f(s);
     Kokkos::parallel_for(s.nlocal, f);
 
-    execution_space::fence();
+    execution_space().fence();
 
     /* Check if neighbors was large enough, if nor reallocated and rerun */
 
diff --git a/lib/kokkos/example/multi_fem/Explicit.hpp b/lib/kokkos/example/multi_fem/Explicit.hpp
index 723cab861a..d3a7f159c0 100644
--- a/lib/kokkos/example/multi_fem/Explicit.hpp
+++ b/lib/kokkos/example/multi_fem/Explicit.hpp
@@ -230,7 +230,7 @@ PerformanceData run( const typename FixtureType::FEMeshType & mesh ,
                  mesh.parallel_data_map.count_owned ,
                  mesh.parallel_data_map.count_receive );
 
-      execution_space::fence();
+      execution_space().fence();
     }
 #endif
 
@@ -261,7 +261,7 @@ PerformanceData run( const typename FixtureType::FEMeshType & mesh ,
                                                    user_dt ,
                                                    current_state );
 
-    execution_space::fence();
+    execution_space().fence();
 
     perf_data.internal_force_time +=
       comm::max( machine , wall_clock.seconds() );
@@ -276,7 +276,7 @@ PerformanceData run( const typename FixtureType::FEMeshType & mesh ,
                                                x_bc ,
                                                current_state,
                                                next_state );
-    execution_space::fence();
+    execution_space().fence();
 
     perf_data.central_diff +=
       comm::max( machine , wall_clock.seconds() );
diff --git a/lib/kokkos/example/multi_fem/ExplicitFunctors.hpp b/lib/kokkos/example/multi_fem/ExplicitFunctors.hpp
index 43d21c6022..764dca38dc 100644
--- a/lib/kokkos/example/multi_fem/ExplicitFunctors.hpp
+++ b/lib/kokkos/example/multi_fem/ExplicitFunctors.hpp
@@ -526,7 +526,7 @@ struct grad
     const int X = 0 ;
     const int Y = 1 ;
     const int Z = 2 ;
-    const Scalar dt_scale = -0.5 * *dt;
+    const Scalar dt_scale = -0.5 * dt();
 
     //  declare and reuse local data for frequently accessed data to
     //  reduce global memory reads and writes.
@@ -674,7 +674,7 @@ struct decomp_rotate
   KOKKOS_INLINE_FUNCTION
   void polar_decomp(int ielem, Scalar * v_gr, Scalar * str_ten, Scalar * str, Scalar * vort, Scalar * rot_old, Scalar * rot_new)const
   {
-    const Scalar dt = *dt_value;
+    const Scalar dt = dt_value();
     const Scalar dt_half = 0.5 * dt;
 
     //  Skew Symmetric part
@@ -958,8 +958,8 @@ struct internal_force
   KOKKOS_INLINE_FUNCTION
   void final( value_type & result ) const
   {
-    *prev_dt = *dt ;
-    *dt = result ;
+    prev_dt() = dt() ;
+    dt() = result ;
   };
 
   //--------------------------------------------------------------------------
@@ -1121,13 +1121,13 @@ struct internal_force
 
       const Scalar e = (rot_stretch(ielem,kxx)+rot_stretch(ielem,kyy)+rot_stretch(ielem,kzz))/3.0;
 
-      s_n[kxx] = stress_new(ielem,kxx) += *dt * (two_mu * (rot_stretch(ielem,kxx)-e)+3*bulk_modulus*e);
-      s_n[kyy] = stress_new(ielem,kyy) += *dt * (two_mu * (rot_stretch(ielem,kyy)-e)+3*bulk_modulus*e);
-      s_n[kzz] = stress_new(ielem,kzz) += *dt * (two_mu * (rot_stretch(ielem,kzz)-e)+3*bulk_modulus*e);
+      s_n[kxx] = stress_new(ielem,kxx) += dt() * (two_mu * (rot_stretch(ielem,kxx)-e)+3*bulk_modulus*e);
+      s_n[kyy] = stress_new(ielem,kyy) += dt() * (two_mu * (rot_stretch(ielem,kyy)-e)+3*bulk_modulus*e);
+      s_n[kzz] = stress_new(ielem,kzz) += dt() * (two_mu * (rot_stretch(ielem,kzz)-e)+3*bulk_modulus*e);
 
-      s_n[kxy] = stress_new(ielem,kxy) += *dt * two_mu * rot_stretch(ielem,kxy);
-      s_n[kyz] = stress_new(ielem,kyz) += *dt * two_mu * rot_stretch(ielem,kyz);
-      s_n[kzx] = stress_new(ielem,kzx) += *dt * two_mu * rot_stretch(ielem,kzx);
+      s_n[kxy] = stress_new(ielem,kxy) += dt() * two_mu * rot_stretch(ielem,kxy);
+      s_n[kyz] = stress_new(ielem,kyz) += dt() * two_mu * rot_stretch(ielem,kyz);
+      s_n[kzx] = stress_new(ielem,kzx) += dt() * two_mu * rot_stretch(ielem,kzx);
     }
 
   //----------------------------------------------------------------------------
@@ -1325,8 +1325,8 @@ struct nodal_step
 
       // Central difference time integration:
 
-      const Scalar dt_disp = *dt ;
-      const Scalar dt_vel = ( *dt + *prev_dt ) / 2.0 ;
+      const Scalar dt_disp = dt() ;
+      const Scalar dt_vel = ( dt() + prev_dt() ) / 2.0 ;
 
       velocity(inode,0,next_state) = v_new[0] =
         velocity(inode,0,current_state) + dt_vel * a_current[0];
diff --git a/lib/kokkos/example/multi_fem/Implicit.hpp b/lib/kokkos/example/multi_fem/Implicit.hpp
index bc8659942e..f129c59546 100644
--- a/lib/kokkos/example/multi_fem/Implicit.hpp
+++ b/lib/kokkos/example/multi_fem/Implicit.hpp
@@ -161,7 +161,7 @@ PerformanceData run( const typename FixtureType::FEMeshType & mesh ,
 
   graph_factory::create( mesh , linsys_matrix.graph , element_map );
 
-  execution_space::fence();
+  execution_space().fence();
   perf_data.graph_time = comm::max( machine , wall_clock.seconds() );
 
   //------------------------------------
@@ -196,7 +196,7 @@ PerformanceData run( const typename FixtureType::FEMeshType & mesh ,
                            elem_matrices , elem_vectors ,
                            elem_coeff_K , elem_load_Q );
 
-    execution_space::fence();
+    execution_space().fence();
     perf_data.elem_time = comm::max( machine , wall_clock.seconds() );
 
     //------------------------------------
@@ -207,7 +207,7 @@ PerformanceData run( const typename FixtureType::FEMeshType & mesh ,
     GatherFillFunctor::apply( linsys_matrix , linsys_rhs ,
                mesh , element_map , elem_matrices , elem_vectors );
 
-    execution_space::fence();
+    execution_space().fence();
     perf_data.matrix_gather_fill_time = comm::max( machine , wall_clock.seconds() );
 
     // Apply boundary conditions:
@@ -217,7 +217,7 @@ PerformanceData run( const typename FixtureType::FEMeshType & mesh ,
     BoundaryFunctor::apply( linsys_matrix , linsys_rhs , mesh ,
                             0 , global_max_z , 0 , global_max_z );
 
-    execution_space::fence();
+    execution_space().fence();
     perf_data.matrix_boundary_condition_time = comm::max( machine , wall_clock.seconds() );
   }
 
diff --git a/lib/kokkos/example/multi_fem/LinAlgBLAS.hpp b/lib/kokkos/example/multi_fem/LinAlgBLAS.hpp
index fa03e20080..5e2292b32a 100644
--- a/lib/kokkos/example/multi_fem/LinAlgBLAS.hpp
+++ b/lib/kokkos/example/multi_fem/LinAlgBLAS.hpp
@@ -103,17 +103,17 @@ namespace Kokkos {
 
 template< typename ScalarX /* Allow mix of const and non-const */ ,
           typename ScalarY /* Allow mix of const and non-const */ ,
-          class L , class D ,
-          class MX /* Allow any management type */ ,
-          class MY /* Allow any management type */ >
+          class D>
 inline
 double dot( const size_t n ,
-            const View< ScalarX * , L , D , MX > & x ,
-            const View< ScalarY * , L , D , MY > & y ,
+            const View< ScalarX * , D > & x ,
+            const View< ScalarY * , D > & y ,
             comm::Machine machine )
 {
   double global_result = 0 ;
   double local_result = 0 ;
+  using x_type = View<ScalarX*, D>;
+  using L = typename x_type::array_layout;
 
   Impl::Dot< ScalarX , L , D >( n , x , y , local_result );
 
@@ -127,16 +127,16 @@ double dot( const size_t n ,
 
 template< typename ScalarX /* Allow mix of const and non-const */ ,
           typename ScalarY /* Allow mix of const and non-const */ ,
-          class L , class D ,
-          class MX /* Allow any management type */ ,
-          class MY /* Allow any management type */ >
+          class D >
 inline
 double dot( const size_t n ,
-            const View< ScalarX * , L , D , MX > & x ,
-            const View< ScalarY * , L , D , MY > & y ,
+            const View< ScalarX * , D > & x ,
+            const View< ScalarY * , D > & y ,
             comm::Machine )
 {
   double global_result = 0 ;
+  using x_type = View<ScalarX*, D>;
+  using L = typename x_type::array_layout;
 
   Impl::Dot< ScalarX , L , D >( n , x , y , global_result );
 
@@ -171,14 +171,15 @@ double dot( const size_t n ,
 #else
 
 template< typename ScalarX /* Allow mix of const and non-const */ ,
-          class L , class D ,
-          class MX /* Allow any management type */ >
+          class D>
 inline
 double dot( const size_t n ,
-            const View< ScalarX * , L , D , MX > & x ,
+            const View< ScalarX * , D> & x ,
             comm::Machine )
 {
   double global_result = 0 ;
+  using x_type = View<ScalarX*, D>;
+  using L = typename x_type::array_layout;
 
   Impl::Dot1< ScalarX , L , D >( n , x , global_result );
 
@@ -190,11 +191,10 @@ double dot( const size_t n ,
 //----------------------------------------------------------------------------
 
 template< typename ScalarX /* Allow mix of const and non-const */ ,
-          class L , class D ,
-          class MX /* Allow any management type */ >
+          class D >
 inline
 double norm2( const size_t n ,
-              const View< ScalarX * , L , D , MX > & x ,
+              const View< ScalarX * , D > & x ,
               comm::Machine machine )
 {
   return std::sqrt( dot( n , x , machine ) );
@@ -216,13 +216,13 @@ void scale( const size_t n ,
 
 template< typename ScalarA ,
           typename ScalarX ,
-          class L ,
-          class D ,
-          class MX >
+          class D >
 void fill( const size_t n ,
            const ScalarA & alpha ,
-           const View< ScalarX * , L , D , MX > & x )
+           const View< ScalarX * , D > & x )
 {
+  using x_type = View<ScalarX*, D>;
+  using L = typename x_type::array_layout;
   Impl::Fill< ScalarA , ScalarX , L , D >( n , alpha , x );
 }
 
@@ -231,15 +231,14 @@ void fill( const size_t n ,
 template< typename ScalarA ,
           typename ScalarX ,
           typename ScalarY ,
-          class L ,
-          class D ,
-          class MX ,
-          class MY >
+          class D >
 void axpy( const size_t n ,
            const ScalarA & alpha ,
-           const View< ScalarX *, L , D , MX > & x ,
-           const View< ScalarY *, L , D , MY > & y )
+           const View< ScalarX *, D > & x ,
+           const View< ScalarY *, D > & y )
 {
+  using x_type = View<ScalarX*, D>;
+  using L = typename x_type::array_layout;
   Impl::AXPY< ScalarA, ScalarX, ScalarY , L , D >( n, alpha, x, y );
 }
 
@@ -248,15 +247,14 @@ void axpy( const size_t n ,
 template< typename ScalarX ,
           typename ScalarB ,
           typename ScalarY ,
-          class L ,
-          class D ,
-          class MX ,
-          class MY >
+          class D >
 void xpby( const size_t n ,
-           const View< ScalarX *, L , D , MX > & x ,
+           const View< ScalarX *, D > & x ,
            const ScalarB & beta ,
-           const View< ScalarY *, L , D , MY > & y )
+           const View< ScalarY *, D > & y )
 {
+  using x_type = View<ScalarX*, D>;
+  using L = typename x_type::array_layout;
   Impl::XPBY< ScalarX, ScalarB, ScalarY , L , D >( n, x, beta, y );
 }
 
@@ -268,15 +266,17 @@ template< typename ScalarA ,
           typename ScalarB ,
           typename ScalarY ,
           typename ScalarW ,
-          class L , class D ,
-          class MX , class MY , class MW >
+          class D
+          >
 void waxpby( const size_t n ,
              const ScalarA & alpha ,
-             const View< ScalarX * , L , D , MX > & x ,
+             const View< ScalarX * , D > & x ,
              const ScalarB & beta ,
-             const View< ScalarY * , L , D , MY > & y ,
-             const View< ScalarW * , L , D , MW > & w )
+             const View< ScalarY * , D > & y ,
+             const View< ScalarW * , D > & w )
 {
+  using x_type = typename std::decay<decltype(x)>::type;
+  using L = typename x_type::array_layout;
   Impl::WAXPBY<ScalarA,ScalarX,ScalarB,ScalarY,ScalarW,L,D>
     ( n , alpha , x , beta , y , w );
 }
diff --git a/lib/kokkos/example/multi_fem/Nonlinear.hpp b/lib/kokkos/example/multi_fem/Nonlinear.hpp
index 7e91529e1c..b9585c7582 100644
--- a/lib/kokkos/example/multi_fem/Nonlinear.hpp
+++ b/lib/kokkos/example/multi_fem/Nonlinear.hpp
@@ -252,7 +252,7 @@ PerformanceData run( const typename FixtureType::FEMeshType & mesh ,
 
   graph_factory::create( mesh , jacobian.graph , element_map );
 
-  execution_space::fence();
+  execution_space().fence();
 
   perf_data.graph_time = comm::max( machine , wall_clock.seconds() );
 
@@ -338,7 +338,7 @@ PerformanceData run( const typename FixtureType::FEMeshType & mesh ,
                     nodal_solution ,
                     exact_solution.K );
 
-    execution_space::fence();
+    execution_space().fence();
     perf_data.elem_time += comm::max( machine , wall_clock.seconds() );
 
     //------------------------------------
@@ -356,7 +356,7 @@ PerformanceData run( const typename FixtureType::FEMeshType & mesh ,
                               elem_matrices ,
                               elem_vectors );
 
-    execution_space::fence();
+    execution_space().fence();
     perf_data.matrix_gather_fill_time += comm::max( machine , wall_clock.seconds() );
 
     // Apply boundary conditions:
@@ -369,7 +369,7 @@ PerformanceData run( const typename FixtureType::FEMeshType & mesh ,
                                      exact_solution.zmin ,
                                      exact_solution.zmax );
 
-    execution_space::fence();
+    execution_space().fence();
     perf_data.matrix_boundary_condition_time +=
       comm::max( machine , wall_clock.seconds() );
 
diff --git a/lib/kokkos/example/multi_fem/TestCuda.cpp b/lib/kokkos/example/multi_fem/TestCuda.cpp
index 4b6b739050..d0e53283f3 100644
--- a/lib/kokkos/example/multi_fem/TestCuda.cpp
+++ b/lib/kokkos/example/multi_fem/TestCuda.cpp
@@ -86,12 +86,12 @@ void test_cuda_fixture( comm::Machine machine ,
     dev_count && dev_count <= comm_size ? comm_rank % dev_count : 0 ;
   const size_t gang_count = 0 ;
 
-  Kokkos::HostSpace::execution_space::initialize();
-  Kokkos::Cuda::SelectDevice select_device( dev_rank );
-  Kokkos::Cuda::initialize( select_device );
+  Kokkos::InitArguments args;
+  args.device_id = dev_rank;
+  Kokkos::initialize(args);
+
   test_box_fixture<Kokkos::Cuda>( machine , gang_count , nx , ny , nz );
-  Kokkos::Cuda::finalize();
-  Kokkos::HostSpace::execution_space::finalize();
+  Kokkos::finalize();
 }
 
 //----------------------------------------------------------------------------
@@ -108,12 +108,11 @@ void test_cuda_implicit( comm::Machine machine ,
     dev_count && dev_count <= comm_size ? comm_rank % dev_count : 0 ;
   const size_t gang_count = 0 ;
 
-  Kokkos::HostSpace::execution_space::initialize();
-  Kokkos::Cuda::SelectDevice select_device( dev_rank );
-  Kokkos::Cuda::initialize( select_device );
+  Kokkos::InitArguments args;
+  args.device_id = dev_rank;
+  Kokkos::initialize(args);
   HybridFEM::Implicit::driver<double,Kokkos::Cuda>( "Cuda" , machine , gang_count , elem_count_begin , elem_count_end , count_run );
-  Kokkos::Cuda::finalize();
-  Kokkos::HostSpace::execution_space::finalize();
+  Kokkos::finalize();
 }
 
 //----------------------------------------------------------------------------
@@ -130,12 +129,11 @@ void test_cuda_explicit( comm::Machine machine ,
     dev_count && dev_count <= comm_size ? comm_rank % dev_count : 0 ;
   const size_t gang_count = 0 ;
 
-  Kokkos::HostSpace::execution_space::initialize();
-  Kokkos::Cuda::SelectDevice select_device( dev_rank );
-  Kokkos::Cuda::initialize( select_device );
+  Kokkos::InitArguments args;
+  args.device_id = dev_rank;
+  Kokkos::initialize(args);
   Explicit::driver<double,Kokkos::Cuda>( "Cuda" , machine , gang_count , elem_count_begin , elem_count_end , count_run );
-  Kokkos::Cuda::finalize();
-  Kokkos::HostSpace::execution_space::finalize();
+  Kokkos::finalize();
 }
 
 //----------------------------------------------------------------------------
@@ -152,15 +150,14 @@ void test_cuda_nonlinear( comm::Machine machine ,
     dev_count && dev_count <= comm_size ? comm_rank % dev_count : 0 ;
   const size_t gang_count = 0 ;
 
-  Kokkos::HostSpace::execution_space::initialize();
-  Kokkos::Cuda::SelectDevice select_device( dev_rank );
-  Kokkos::Cuda::initialize( select_device );
+  Kokkos::InitArguments args;
+  args.device_id = dev_rank;
+  Kokkos::initialize(args);
 
   typedef Kokkos::Cuda device ;
   typedef FixtureElementHex8 hex8 ;
   HybridFEM::Nonlinear::driver<double,device,hex8>( "Cuda" , machine , gang_count , elem_count_begin , elem_count_end , count_run );
-  Kokkos::Cuda::finalize();
-  Kokkos::HostSpace::execution_space::finalize();
+  Kokkos::finalize();
 }
 
 void test_cuda_nonlinear_quadratic( comm::Machine machine , 
@@ -175,15 +172,14 @@ void test_cuda_nonlinear_quadratic( comm::Machine machine ,
     dev_count && dev_count <= comm_size ? comm_rank % dev_count : 0 ;
   const size_t gang_count = 0 ;
 
-  Kokkos::HostSpace::execution_space::initialize();
-  Kokkos::Cuda::SelectDevice select_device( dev_rank );
-  Kokkos::Cuda::initialize( select_device );
+  Kokkos::InitArguments args;
+  args.device_id = dev_rank;
+  Kokkos::initialize(args);
 
   typedef Kokkos::Cuda device ;
   typedef FixtureElementHex27 hex27 ;
   HybridFEM::Nonlinear::driver<double,device,hex27>( "Cuda" , machine , gang_count , elem_count_begin , elem_count_end , count_run );
-  Kokkos::Cuda::finalize();
-  Kokkos::HostSpace::execution_space::finalize();
+  Kokkos::finalize();
 }
 
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/example/multi_fem/TestHost.cpp b/lib/kokkos/example/multi_fem/TestHost.cpp
index d12ac837ca..f0f0844812 100644
--- a/lib/kokkos/example/multi_fem/TestHost.cpp
+++ b/lib/kokkos/example/multi_fem/TestHost.cpp
@@ -68,9 +68,10 @@ void test_host_fixture( comm::Machine machine ,
                         size_t gang_worker_count ,
                         size_t nx , size_t ny , size_t nz )
 {
-  Kokkos::HostSpace::execution_space::initialize( gang_count * gang_worker_count );
+  Kokkos::InitArguments args(gang_count * gang_worker_count);
+  Kokkos::initialize( args );
   test_box_fixture<Kokkos::HostSpace::execution_space>( machine , gang_count , nx , ny , nz );
-  Kokkos::HostSpace::execution_space::finalize();
+  Kokkos::finalize();
 }
 
 //----------------------------------------------------------------------------
@@ -82,9 +83,10 @@ void test_host_implicit( comm::Machine machine ,
                          size_t elem_count_end ,
                          size_t count_run )
 {
-  Kokkos::HostSpace::execution_space::initialize( gang_count * gang_worker_count );
+  Kokkos::InitArguments args(gang_count * gang_worker_count);
+  Kokkos::initialize( args );
   HybridFEM::Implicit::driver<double,Kokkos::HostSpace::execution_space>( "Threads" , machine , gang_count , elem_count_begin , elem_count_end , count_run );
-  Kokkos::HostSpace::execution_space::finalize();
+  Kokkos::finalize();
 }
 
 //----------------------------------------------------------------------------
@@ -96,9 +98,10 @@ void test_host_explicit( comm::Machine machine ,
                          size_t elem_count_end ,
                          size_t count_run )
 {
-  Kokkos::HostSpace::execution_space::initialize( gang_count * gang_worker_count );
+  Kokkos::InitArguments args(gang_count * gang_worker_count);
+  Kokkos::initialize( args );
   Explicit::driver<double,Kokkos::HostSpace::execution_space>( "Threads" , machine , gang_count , elem_count_begin , elem_count_end , count_run );
-  Kokkos::HostSpace::execution_space::finalize();
+  Kokkos::finalize();
 }
 
 //----------------------------------------------------------------------------
@@ -111,11 +114,12 @@ void test_host_nonlinear( comm::Machine machine ,
                           size_t elem_count_end ,
                           size_t count_run )
 {
-  Kokkos::HostSpace::execution_space::initialize( gang_count * gang_worker_count );
+  Kokkos::InitArguments args(gang_count * gang_worker_count);
+  Kokkos::initialize( args );
   typedef FixtureElementHex8 hex8 ;
   typedef Kokkos::HostSpace::execution_space             device ;
   HybridFEM::Nonlinear::driver<double,device,hex8>( "Threads" , machine , gang_count , elem_count_begin , elem_count_end , count_run );
-  Kokkos::HostSpace::execution_space::finalize();
+  Kokkos::finalize();
 }
 
 void test_host_nonlinear_quadratic( comm::Machine machine ,
@@ -125,11 +129,12 @@ void test_host_nonlinear_quadratic( comm::Machine machine ,
                                     size_t elem_count_end ,
                                     size_t count_run )
 {
-  Kokkos::HostSpace::execution_space::initialize( gang_count * gang_worker_count );
+  Kokkos::InitArguments args(gang_count * gang_worker_count);
+  Kokkos::initialize( args );
   typedef FixtureElementHex27 hex27 ;
   typedef Kokkos::HostSpace::execution_space              device ;
   HybridFEM::Nonlinear::driver<double,device,hex27>( "Threads" , machine , gang_count , elem_count_begin , elem_count_end , count_run );
-  Kokkos::HostSpace::execution_space::finalize();
+  Kokkos::finalize();
 }
 
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/example/tutorial/Advanced_Views/03_subviews/subviews.cpp b/lib/kokkos/example/tutorial/Advanced_Views/03_subviews/subviews.cpp
index 0d1e428e24..d2472a1910 100644
--- a/lib/kokkos/example/tutorial/Advanced_Views/03_subviews/subviews.cpp
+++ b/lib/kokkos/example/tutorial/Advanced_Views/03_subviews/subviews.cpp
@@ -185,6 +185,7 @@ int main (int narg, char* arg[]) {
     // This simulates one timestep with dt = 0.1.
     parallel_for (Ai.extent(0), update<mesh_type> (A, 0.1));
 
+    Kokkos::fence();
     printf ("Done\n");
   }
   Kokkos::finalize ();
diff --git a/lib/kokkos/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/overlapping_deepcopy.cpp b/lib/kokkos/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/overlapping_deepcopy.cpp
index ad1503642b..e115dcbabd 100644
--- a/lib/kokkos/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/overlapping_deepcopy.cpp
+++ b/lib/kokkos/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/overlapping_deepcopy.cpp
@@ -129,7 +129,7 @@ int main(int argc, char * argv[]) {
     h_a(i) = 0.0;
   });
   Kokkos::parallel_for(Kokkos::RangePolicy<Kokkos::OpenMP>(0,size),ComputeAHost(h_a,h_b));
-  Kokkos::OpenMP::fence();
+  Kokkos::OpenMP().fence();
   if(synch==1)
     Kokkos::deep_copy(Kokkos::OpenMP(), d_tmp,h_a);
   if(synch==2)
diff --git a/lib/kokkos/generate_makefile.bash b/lib/kokkos/generate_makefile.bash
index f3c4f16238..d401998a7d 100755
--- a/lib/kokkos/generate_makefile.bash
+++ b/lib/kokkos/generate_makefile.bash
@@ -15,12 +15,15 @@ do
     --qthreads-path*)
       QTHREADS_PATH="${key#*=}"
       ;;
+    --hpx-path*)
+      HPX_PATH="${key#*=}"
+      ;;
     --prefix*)
       PREFIX="${key#*=}"
       ;;
     --with-cuda)
       KOKKOS_DEVICES="${KOKKOS_DEVICES},Cuda"
-      CUDA_PATH_NVCC=`which nvcc`
+      CUDA_PATH_NVCC=$(command -v nvcc)
       CUDA_PATH=${CUDA_PATH_NVCC%/bin/nvcc}
       ;;
     # Catch this before '--with-cuda*'
@@ -49,6 +52,15 @@ do
         QTHREADS_PATH="${key#*=}"
       fi
       ;;
+    --with-hpx-options*)
+      KOKKOS_HPX_OPT="${key#*=}"
+      ;;
+    --with-hpx*)
+      KOKKOS_DEVICES="${KOKKOS_DEVICES},HPX"
+      if [ -z "$HPX_PATH" ]; then
+        HPX_PATH="${key#*=}"
+      fi
+      ;;
     --with-devices*)
       DEVICES="${key#*=}"
       KOKKOS_DEVICES="${KOKKOS_DEVICES},${DEVICES}"
@@ -86,7 +98,7 @@ do
       ;;
     --compiler*)
       COMPILER="${key#*=}"
-      CNUM=`which ${COMPILER} 2>&1 >/dev/null | grep "no ${COMPILER}" | wc -l`
+      CNUM=$(command -v ${COMPILER} 2>&1 >/dev/null | grep "no ${COMPILER}" | wc -l)
       if [ ${CNUM} -gt 0 ]; then
         echo "Invalid compiler by --compiler command: '${COMPILER}'"
         exit
@@ -95,15 +107,15 @@ do
         echo "Empty compiler specified by --compiler command."
         exit
       fi
-      CNUM=`which ${COMPILER} | grep ${COMPILER} | wc -l`
+      CNUM=$(command -v ${COMPILER} | grep ${COMPILER} | wc -l)
       if [ ${CNUM} -eq 0 ]; then
         echo "Invalid compiler by --compiler command: '${COMPILER}'"
         exit
       fi
       # ... valid compiler, ensure absolute path set 
-      WCOMPATH=`which $COMPILER`
-      COMPDIR=`dirname $WCOMPATH`
-      COMPNAME=`basename $WCOMPATH`
+      WCOMPATH=$(command -v $COMPILER)
+      COMPDIR=$(dirname $WCOMPATH)
+      COMPNAME=$(basename $WCOMPATH)
       COMPILER=${COMPDIR}/${COMPNAME}
       ;;
     --with-options*)
@@ -186,6 +198,8 @@ do
       echo "                                "
       echo "--with-cuda-options=[OPT]:    Additional options to CUDA:"
       echo "                                force_uvm, use_ldg, enable_lambda, rdc"
+      echo "--with-hpx-options=[OPT]:     Additional options to HPX:"
+      echo "                                enable_async_dispatch"
       echo "--gcc-toolchain=/Path/To/GccRoot:  Set the gcc toolchain to use with clang (e.g. /usr)" 
       echo "--make-j=[NUM]:               DEPRECATED: call make with appropriate"
       echo "                                -j flag"
@@ -282,6 +296,10 @@ if [ ${#QTHREADS_PATH} -gt 0 ]; then
   KOKKOS_SETTINGS="${KOKKOS_SETTINGS} QTHREADS_PATH=${QTHREADS_PATH}"
 fi
 
+if [ ${#HPX_PATH} -gt 0 ]; then
+    KOKKOS_SETTINGS="${KOKKOS_SETTINGS} HPX_PATH=${HPX_PATH}"
+fi
+
 if [ ${#KOKKOS_OPT} -gt 0 ]; then
   KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_OPTIONS=${KOKKOS_OPT}"
 fi
@@ -290,6 +308,10 @@ if [ ${#KOKKOS_CUDA_OPT} -gt 0 ]; then
   KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_CUDA_OPTIONS=${KOKKOS_CUDA_OPT}"
 fi
 
+if [ ${#KOKKOS_HPX_OPT} -gt 0 ]; then
+    KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_HPX_OPTIONS=${KOKKOS_HPX_OPT}"
+fi
+
 if [ ${#KOKKOS_GCC_TOOLCHAIN} -gt 0 ]; then
   KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_INTERNAL_GCC_TOOLCHAIN=${KOKKOS_GCC_TOOLCHAIN}"
 fi
@@ -485,6 +507,7 @@ echo -e "\t\$(MAKE) -C containers/unit_tests" >> Makefile
 echo -e "\t\$(MAKE) -C containers/performance_tests" >> Makefile
 echo -e "\t\$(MAKE) -C algorithms/unit_tests" >> Makefile
 if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then
+$()
 echo -e "\t\$(MAKE) -C example/fixture" >> Makefile
 echo -e "\t\$(MAKE) -C example/feint" >> Makefile
 echo -e "\t\$(MAKE) -C example/fenl" >> Makefile
diff --git a/lib/kokkos/master_history.txt b/lib/kokkos/master_history.txt
index 777f080c49..3ec4306a9f 100644
--- a/lib/kokkos/master_history.txt
+++ b/lib/kokkos/master_history.txt
@@ -16,3 +16,4 @@ tag:  2.6.00     date: 03:07:2018    master: 62e760fa    develop: d1ba7d71
 tag:  2.7.00     date: 05:24:2018    master: e01945d0    develop: 2d13f608
 tag:  2.7.24     date: 11:04:2018    master: d3a94192    develop: 7a06fc81
 tag:  2.8.00     date: 02:05:2019    master: 34931a36    develop: d1659d1d
+tag:  2.9.00     date: 06:24:2019    master: 5d6e7fb3    develop: 4c6cb80a
diff --git a/lib/kokkos/scripts/eti/generate_view_copy_cpp_files b/lib/kokkos/scripts/eti/generate_view_copy_cpp_files
deleted file mode 100755
index 554034ed21..0000000000
--- a/lib/kokkos/scripts/eti/generate_view_copy_cpp_files
+++ /dev/null
@@ -1,12 +0,0 @@
-SCRIPT_PATH="$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd )"
-mkdir -p eti
-cd eti
-mkdir -p common 
-rm common/*
-
-${SCRIPT_PATH}/generate_view_copy_cpp_files_iterate Serial Serial
-${SCRIPT_PATH}/generate_view_copy_cpp_files_iterate OpenMP OpenMP
-${SCRIPT_PATH}/generate_view_copy_cpp_files_iterate Threads Threads
-${SCRIPT_PATH}/generate_view_copy_cpp_files_iterate Cuda Cuda
-${SCRIPT_PATH}/generate_view_copy_cpp_files_iterate "Experimental::ROCm" ROCm
-
diff --git a/lib/kokkos/scripts/eti/generate_view_copy_cpp_files_iterate b/lib/kokkos/scripts/eti/generate_view_copy_cpp_files_iterate
deleted file mode 100755
index 036f8f2cd1..0000000000
--- a/lib/kokkos/scripts/eti/generate_view_copy_cpp_files_iterate
+++ /dev/null
@@ -1,21 +0,0 @@
-SCRIPT_PATH="$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd )"
-EXECUTION_SPACE=$1
-EXECUTION_SPACE_DIR=$2
-
-rm common/*
-mkdir -p ${EXECUTION_SPACE_DIR}
-rm ${EXECUTION_SPACE_DIR}/*
-
-SCALAR_TYPES="int int64_t float double"
-INDEX_TYPES="int int64_t"
-LAYOUT_TYPES="LayoutLeft LayoutRight LayoutStride"
-
-for scalar in ${SCALAR_TYPES}; do
-for index in ${INDEX_TYPES}; do
-for layout in ${LAYOUT_TYPES}; do
-  echo "Generate: " ${scalar} ${index} ${layout}
-  ${SCRIPT_PATH}/generate_view_copy_cpp_files_rank ${EXECUTION_SPACE} ${EXECUTION_SPACE_DIR} ${scalar} ${index} ${layout}
-done
-done
-done
-
diff --git a/lib/kokkos/scripts/eti/generate_view_copy_cpp_files_rank b/lib/kokkos/scripts/eti/generate_view_copy_cpp_files_rank
deleted file mode 100755
index 5ac20232a2..0000000000
--- a/lib/kokkos/scripts/eti/generate_view_copy_cpp_files_rank
+++ /dev/null
@@ -1,17 +0,0 @@
-SCRIPT_PATH="$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd )"
-EXECUTION_SPACE=$1
-EXECUTION_SPACE_DIR=$2
-SCALAR_TYPE=$3
-INDEX_TYPE=$4
-LAYOUT_TYPE=$5
-
-#Geberate Rank 1 - 8 specialisations
-${SCRIPT_PATH}/generate_view_copy_cpp_files_write ${EXECUTION_SPACE} ${EXECUTION_SPACE_DIR} ${SCALAR_TYPE} ${INDEX_TYPE} ${LAYOUT_TYPE} 1 "*"
-${SCRIPT_PATH}/generate_view_copy_cpp_files_write ${EXECUTION_SPACE} ${EXECUTION_SPACE_DIR} ${SCALAR_TYPE} ${INDEX_TYPE} ${LAYOUT_TYPE} 2 "**"
-${SCRIPT_PATH}/generate_view_copy_cpp_files_write ${EXECUTION_SPACE} ${EXECUTION_SPACE_DIR} ${SCALAR_TYPE} ${INDEX_TYPE} ${LAYOUT_TYPE} 3 "***"
-${SCRIPT_PATH}/generate_view_copy_cpp_files_write ${EXECUTION_SPACE} ${EXECUTION_SPACE_DIR} ${SCALAR_TYPE} ${INDEX_TYPE} ${LAYOUT_TYPE} 4 "****"
-${SCRIPT_PATH}/generate_view_copy_cpp_files_write ${EXECUTION_SPACE} ${EXECUTION_SPACE_DIR} ${SCALAR_TYPE} ${INDEX_TYPE} ${LAYOUT_TYPE} 5 "*****"
-#${SCRIPT_PATH}/generate_view_copy_cpp_files_write ${EXECUTION_SPACE} ${EXECUTION_SPACE_DIR} ${SCALAR_TYPE} ${INDEX_TYPE} ${LAYOUT_TYPE} 6 "******"
-#${SCRIPT_PATH}/generate_view_copy_cpp_files_write ${EXECUTION_SPACE} ${EXECUTION_SPACE_DIR} ${SCALAR_TYPE} ${INDEX_TYPE} ${LAYOUT_TYPE} 7 "*******"
-${SCRIPT_PATH}/generate_view_copy_cpp_files_write ${EXECUTION_SPACE} ${EXECUTION_SPACE_DIR} ${SCALAR_TYPE} ${INDEX_TYPE} ${LAYOUT_TYPE} 8 "********"
-
diff --git a/lib/kokkos/scripts/eti/generate_view_copy_cpp_files_write b/lib/kokkos/scripts/eti/generate_view_copy_cpp_files_write
deleted file mode 100755
index 45208e76b0..0000000000
--- a/lib/kokkos/scripts/eti/generate_view_copy_cpp_files_write
+++ /dev/null
@@ -1,41 +0,0 @@
-SCRIPT_PATH="$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd )"
-
-EXECUTION_SPACE=$1
-EXECUTION_SPACE_DIR=$2
-SCALAR_TYPE=$3
-INDEX_TYPE=$4
-LAYOUT_TYPE=$5
-RANK=$6
-RANK_STARS=$7
-
-
-echo "KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL(${SCALAR_TYPE}${RANK_STARS},${LAYOUT_TYPE},LayoutRight, KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE,${INDEX_TYPE})" >> common/Kokkos_ViewFillCopyETIAvail_Macros.hpp
-echo "KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL(${SCALAR_TYPE}${RANK_STARS},${LAYOUT_TYPE},LayoutLeft,  KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE,${INDEX_TYPE})" >> common/Kokkos_ViewFillCopyETIAvail_Macros.hpp
-echo "KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL(${SCALAR_TYPE}${RANK_STARS},${LAYOUT_TYPE},LayoutStride,KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE,${INDEX_TYPE})" >> common/Kokkos_ViewFillCopyETIAvail_Macros.hpp
-echo "KOKKOS_IMPL_VIEWFILL_ETI_AVAIL(${SCALAR_TYPE}${RANK_STARS},${LAYOUT_TYPE}, KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE,${INDEX_TYPE})" >> common/Kokkos_ViewFillCopyETIAvail_Macros.hpp
-echo "KOKKOS_IMPL_VIEWCOPY_ETI_DECL(${SCALAR_TYPE}${RANK_STARS},${LAYOUT_TYPE},LayoutRight, KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE,${INDEX_TYPE})" >> common/Kokkos_ViewFillCopyETIDecl_Macros.hpp
-echo "KOKKOS_IMPL_VIEWCOPY_ETI_DECL(${SCALAR_TYPE}${RANK_STARS},${LAYOUT_TYPE},LayoutLeft,  KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE,${INDEX_TYPE})" >> common/Kokkos_ViewFillCopyETIDecl_Macros.hpp
-echo "KOKKOS_IMPL_VIEWCOPY_ETI_DECL(${SCALAR_TYPE}${RANK_STARS},${LAYOUT_TYPE},LayoutStride,KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE,${INDEX_TYPE})" >> common/Kokkos_ViewFillCopyETIDecl_Macros.hpp
-echo "KOKKOS_IMPL_VIEWFILL_ETI_DECL(${SCALAR_TYPE}${RANK_STARS},${LAYOUT_TYPE},KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE,${INDEX_TYPE})" >> common/Kokkos_ViewFillCopyETIDecl_Macros.hpp
-
-
-FileName=${EXECUTION_SPACE_DIR}/Kokkos_${EXECUTION_SPACE_DIR}_ViewCopyETIInst_${INDEX_TYPE}_${SCALAR_TYPE}_${LAYOUT_TYPE}_Rank${RANK}.cpp
-ObjectName=Kokkos_${EXECUTION_SPACE_DIR}_ViewCopyETIInst_${INDEX_TYPE}_${SCALAR_TYPE}_${LAYOUT_TYPE}_Rank${RANK}.o
-
-cp ${SCRIPT_PATH}/../../LICENSE ${FileName}
-
-echo "" >> ${FileName}
-echo "#define KOKKOS_IMPL_COMPILING_LIBRARY true" >> ${FileName}
-echo "#include<Kokkos_Core.hpp>" >> ${FileName}
-echo "namespace Kokkos {" >> ${FileName}
-echo "namespace Impl {" >> ${FileName}
-echo "KOKKOS_IMPL_VIEWCOPY_ETI_INST(${SCALAR_TYPE}${RANK_STARS},${LAYOUT_TYPE},LayoutRight, ${EXECUTION_SPACE},${INDEX_TYPE})" >> ${FileName}
-echo "KOKKOS_IMPL_VIEWCOPY_ETI_INST(${SCALAR_TYPE}${RANK_STARS},${LAYOUT_TYPE},LayoutLeft,  ${EXECUTION_SPACE},${INDEX_TYPE})" >> ${FileName}
-echo "KOKKOS_IMPL_VIEWCOPY_ETI_INST(${SCALAR_TYPE}${RANK_STARS},${LAYOUT_TYPE},LayoutStride,${EXECUTION_SPACE},${INDEX_TYPE})" >> ${FileName}
-echo "KOKKOS_IMPL_VIEWFILL_ETI_INST(${SCALAR_TYPE}${RANK_STARS},${LAYOUT_TYPE},${EXECUTION_SPACE},${INDEX_TYPE})" >> ${FileName}
-echo "" >> ${FileName}
-echo "}" >> ${FileName}
-echo "}" >> ${FileName}
-
-echo "${ObjectName}: \$(KOKKOS_CPP_DEPENDS) \$(KOKKOS_ETI_PATH)/${FileName}" >> ${EXECUTION_SPACE_DIR}/Makefile.eti_${EXECUTION_SPACE_DIR}
-echo -e "\t\$(CXX) \$(KOKKOS_CPPFLAGS) \$(KOKKOS_CXXFLAGS) \$(CXXFLAGS) -c \$(KOKKOS_ETI_PATH)/${FileName}" >> ${EXECUTION_SPACE_DIR}/Makefile.eti_${EXECUTION_SPACE_DIR}
diff --git a/lib/kokkos/scripts/snapshot.py b/lib/kokkos/scripts/snapshot.py
deleted file mode 100755
index bfa97bf48a..0000000000
--- a/lib/kokkos/scripts/snapshot.py
+++ /dev/null
@@ -1,291 +0,0 @@
-#! /usr/bin/env python
-
-"""
-Snapshot a project into another project and perform the necessary repo actions
-to provide a commit message that can be used to trace back to the exact point
-in the source repository.
-"""
-
-#todo:
-#  Support svn
-#  Allow renaming of the source dir in the destination path
-#  Check if a new snapshot is necessary?
-#
-
-import sys
-
-#check the version number so that there is a good error message when argparse is not available.
-#This checks for exactly 2.7 which is bad, but it is a python 2 script and argparse was introduced
-#in 2.7 which is also the last version of python 2. If this script is updated for python 3 this
-#will need to change, but for now it is not safe to allow 3.x to run this.
-if sys.version_info[:2] != (2, 7):
-  print "Error snapshot requires python 2.7 detected version is %d.%d." % (sys.version_info[0], sys.version_info[1])
-  sys.exit(1)
-
-import subprocess, argparse, re, doctest, os, datetime, traceback
-
-def parse_cmdline(description):
-  parser = argparse.ArgumentParser(usage="snapshot.py [options] source destination", description=description)
-
-  parser.add_argument("-n", "--no-commit", action="store_false", dest="create_commit", default=True,
-                      help="Do not perform a commit or create a commit message.")
-  parser.add_argument("-v", "--verbose", action="store_true", dest="verbose_mode", default=False,
-                      help="Enable verbose mode.")
-  parser.add_argument("-d", "--debug", action="store_true", dest="debug_mode", default=False,
-                      help="Enable debugging output.")
-  parser.add_argument("--no-validate-repo", action="store_true", dest="no_validate_repo", default=False,
-                      help="Reduce the validation that the source and destination repos are clean to a warning.")
-  parser.add_argument("--source-repo", choices=["git","none"], default="",
-                      help="Type of repository of the source, use none to skip all repository operations.")
-  parser.add_argument("--dest-repo", choices=["git","none"], default="",
-                      help="Type of repository of the destination, use none to skip all repository operations.")
-  parser.add_argument("--small", action="store_true", dest="small_mode",
-                      help="Don't include tests and other extra files when copying.")
-
-  parser.add_argument("source",      help="Source project to snapshot from.")
-  parser.add_argument("destination", help="Destination to snapshot too.")
-
-  options = parser.parse_args()
-  options = validate_options(options)
-  return options
-#end parseCmdline
-
-def validate_options(options):
-  apparent_source_repo_type="none"
-  apparent_dest_repo_type="none"
-
-  #prevent user from accidentally giving us a path that rsync will treat differently than expected.
-  options.source      = options.source.rstrip(os.sep)
-  options.destination = options.destination.rstrip(os.sep)
-
-  options.source      = os.path.abspath(options.source)
-  options.destination = os.path.abspath(options.destination)
-
-  if os.path.exists(options.source):
-    apparent_source_repo_type, source_root = determine_repo_type(options.source)
-  else:
-    raise RuntimeError("Could not find source directory of %s." % options.source)
-  options.source_root = source_root
-
-  if not os.path.exists(options.destination):
-    print "Could not find destination directory of %s so it will be created." % options.destination
-    os.makedirs(options.destination)
-
-  apparent_dest_repo_type, dest_root = determine_repo_type(options.destination)
-  options.dest_root = dest_root
-
-  #error on svn repo types for now
-  if apparent_source_repo_type == "svn" or apparent_dest_repo_type == "svn":
-    raise RuntimeError("SVN repositories are not supported at this time.")
-
-  if options.source_repo == "":
-    #source repo type is not specified to just using the apparent type.
-    options.source_repo = apparent_source_repo_type
-  else:
-    if options.source_repo != "none" and options.source_repo != apparent_source_repo_type:
-      raise RuntimeError("Specified source repository type of %s conflicts with determined type of %s" % \
-        (options.source_repo, apparent_source_repo_type))
-
-  if options.dest_repo == "":
-    #destination repo type is not specified to just using the apparent type.
-    options.dest_repo = apparent_dest_repo_type
-  else:
-    if options.dest_repo != "none" and options.dest_repo != apparent_dest_repo_type:
-      raise RuntimeError("Specified destination repository type of %s conflicts with determined type of %s" % \
-        (options.dest_repo, apparent_dest_repo_type))
-
-  return options
-#end validate_options
-
-def run_cmd(cmd, options, working_dir="."):
-  cmd_str = " ".join(cmd)
-  if options.verbose_mode:
-    print "Running command '%s' in dir %s." % (cmd_str, working_dir)
-
-  proc = subprocess.Popen(cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE, cwd=working_dir)
-  proc_stdout, proc_stderr = proc.communicate()
-  ret_val = proc.wait()
-
-  if options.debug_mode:
-    print "==== %s stdout start ====" % cmd_str
-    print proc_stdout
-    print "==== %s stdout end ====" % cmd_str
-    print "==== %s stderr ====" % cmd_str
-    print proc_stderr
-    print "==== %s stderr ====" % cmd_str
-
-  if ret_val != 0:
-    raise RuntimeError("Command '%s' failed with error code %d. Error message:%s%s%sstdout:%s" % \
-      (cmd_str, ret_val, os.linesep, proc_stderr, os.linesep, proc_stdout))
-
-  return proc_stdout, proc_stderr
-#end run_cmd
-
-def determine_repo_type(location):
-  apparent_repo_type = "none"
-
-  while location != "":
-    if os.path.exists(os.path.join(location, ".git")):
-      apparent_repo_type = "git"
-      break
-    elif os.path.exists(os.path.join(location, ".svn")):
-      apparent_repo_type = "svn"
-      break
-    else:
-      location = location[:location.rfind(os.sep)]
-
-  return apparent_repo_type, location
-#end determine_repo_type
-
-def rsync(source, dest, options):
-  rsync_cmd = ["rsync", "-ar", "--delete"]
-  if options.debug_mode:
-    rsync_cmd.append("-v")
-
-  if options.small_mode or options.source_repo == "git":
-    rsync_cmd.append("--delete-excluded")
-
-  if options.small_mode:
-    rsync_cmd.append("--include=config/master_history.txt")
-    rsync_cmd.append("--include=cmake/tpls")
-    rsync_cmd.append("--exclude=benchmarks/")
-    rsync_cmd.append("--exclude=config/*")
-    rsync_cmd.append("--exclude=doc/")
-    rsync_cmd.append("--exclude=example/")
-    rsync_cmd.append("--exclude=tpls/")
-    rsync_cmd.append("--exclude=HOW_TO_SNAPSHOT")
-    rsync_cmd.append("--exclude=unit_test")
-    rsync_cmd.append("--exclude=unit_tests")
-    rsync_cmd.append("--exclude=perf_test")
-    rsync_cmd.append("--exclude=performance_tests")
-
-  if options.source_repo == "git":
-    rsync_cmd.append("--exclude=.git*")
-
-  rsync_cmd.append(options.source)
-  rsync_cmd.append(options.destination)
-  run_cmd(rsync_cmd, options)
-#end rsync
-
-def create_commit_message(commit_id, commit_log, project_name, project_location):
-  eol = os.linesep
-  message = "Snapshot of %s from commit %s" % (project_name, commit_id)
-  message += eol * 2
-  message += "From repository at %s" % project_location
-  message += eol * 2
-  message += "At commit:" + eol
-  message += commit_log
-  return message
-#end create_commit_message
-
-def find_git_commit_information(options):
-  r"""
-  >>> class fake_options:
-  ...   source="."
-  ...   verbose_mode=False
-  ...   debug_mode=False
-  >>> myoptions = fake_options()
-  >>> find_git_commit_information(myoptions)[2:]
-  ('sems', 'software.sandia.gov:/git/sems')
-  """
-  git_log_cmd = ["git", "log", "-1"]
-
-  output, error = run_cmd(git_log_cmd, options, options.source)
-
-  commit_match = re.match("commit ([0-9a-fA-F]+)", output)
-  commit_id = commit_match.group(1)
-  commit_log = output
-
-  git_remote_cmd = ["git", "remote", "-v"]
-  output, error = run_cmd(git_remote_cmd, options, options.source)
-
-  remote_match = re.search("origin\s([^ ]*/([^ ]+))", output, re.MULTILINE)
-  if not remote_match:
-    raise RuntimeError("Could not find origin of repo at %s. Consider using none for source repo type." % (options.source))
-
-  source_location = remote_match.group(1)
-  source_name     = remote_match.group(2).strip()
-
-  if source_name[-1] == "/":
-    source_name = source_name[:-1]
-
-  return commit_id, commit_log, source_name, source_location
-#end find_git_commit_information
-
-def do_git_commit(message, options):
-  if options.verbose_mode:
-    print "Commiting to destination repository."
-
-  git_add_cmd = ["git", "add", "-A"]
-  run_cmd(git_add_cmd, options, options.destination)
-
-  git_commit_cmd = ["git", "commit", "-m%s" % message]
-  run_cmd(git_commit_cmd, options, options.destination)
-
-  git_log_cmd = ["git", "log", "--format=%h", "-1"]
-  commit_sha1, error = run_cmd(git_log_cmd, options, options.destination)
-
-  print "Commit %s was made to %s." % (commit_sha1.strip(), options.dest_root)
-#end do_git_commit
-
-def verify_git_repo_clean(location, options):
-  git_status_cmd = ["git", "status", "--porcelain"]
-  output, error = run_cmd(git_status_cmd, options, location)
-
-  if output != "":
-    if options.no_validate_repo == False:
-      raise RuntimeError("%s is not clean.%sPlease commit or stash all changes before running snapshot."
-        % (location, os.linesep))
-    else:
-      print "WARNING: %s is not clean. Proceeding anyway." % location
-      print "WARNING:   This could lead to differences in the source and destination."
-      print "WARNING:   It could also lead to extra files being included in the snapshot commit."
-#end verify_git_repo_clean
-
-def main(options):
-  if options.verbose_mode:
-    print "Snapshotting %s to %s." % (options.source, options.destination)
-
-  if options.source_repo == "git":
-    verify_git_repo_clean(options.source, options)
-    commit_id, commit_log, repo_name, repo_location = find_git_commit_information(options)
-  elif options.source_repo == "none":
-    commit_id     = "N/A"
-    commit_log    = "Unknown commit from %s snapshotted at: %s" % (options.source, datetime.datetime.now())
-    repo_name     = options.source
-    repo_location = options.source
-
-  commit_message = create_commit_message(commit_id, commit_log, repo_name, repo_location) + os.linesep*2
-
-  if options.dest_repo == "git":
-    verify_git_repo_clean(options.destination, options)
-
-  rsync(options.source, options.destination, options)
-
-  if options.dest_repo == "git":
-    do_git_commit(commit_message, options)
-  elif options.dest_repo == "none":
-    file_name = "snapshot_message.txt"
-    message_file = open(file_name, "w")
-    message_file.write(commit_message)
-    message_file.close()
-    cwd = os.getcwd()
-    print "No commit done by request. Please use file at:"
-    print "%s%sif you wish to commit this to a repo later." % (cwd+"/"+file_name, os.linesep)
-#end main
-
-if (__name__ == "__main__"):
-  if ("--test" in sys.argv):
-    doctest.testmod()
-    sys.exit(0)
-
-  try:
-    options = parse_cmdline(__doc__)
-    main(options)
-  except RuntimeError, e:
-    print "Error occured:", e
-    if "--debug" in sys.argv:
-      traceback.print_exc()
-    sys.exit(1)
-  else:
-    sys.exit(0)
diff --git a/lib/kokkos/scripts/testing_scripts/README b/lib/kokkos/scripts/testing_scripts/README
deleted file mode 100644
index 455afffd84..0000000000
--- a/lib/kokkos/scripts/testing_scripts/README
+++ /dev/null
@@ -1,5 +0,0 @@
-jenkins_test_driver is designed to be run through Jenkins as a
-multiconfiguration job. It relies on a number of environment variables that will
-only be set when run in that context. It is possible to override these if you
-know the Jenkins job setup. It is not recommended that a non-expert try to run
-this script directly.
diff --git a/lib/kokkos/scripts/testing_scripts/jenkins_test_driver b/lib/kokkos/scripts/testing_scripts/jenkins_test_driver
deleted file mode 100755
index f393940304..0000000000
--- a/lib/kokkos/scripts/testing_scripts/jenkins_test_driver
+++ /dev/null
@@ -1,83 +0,0 @@
-#!/bin/bash -x
-
-echo "Building for BUILD_TYPE = ${BUILD_TYPE}"
-echo "Building with HOST_COMPILER = ${HOST_COMPILER}"
-echo "Building in ${WORKSPACE}"
-
-module use /home/projects/modulefiles
-
-BUILD_TYPE=`echo $BUILD_TYPE | tr "~" " "`
-build_options=""
-for item in ${BUILD_TYPE}; do
-  build_options="$build_options --with-$item"
-done
-
-kokkos_path=${WORKSPACE}/kokkos
-gtest_path=${WORKSPACE}/kokkos/tpls/gtest
-
-echo ${WORKSPACE}
-pwd
-
-#extract information from the provided parameters.
-host_compiler_brand=`echo $HOST_COMPILER | grep -o "^[a-zA-Z]*"`
-cuda_compiler=`echo $BUILD_TYPE | grep -o "cuda_[^ ]*"`
-
-host_compiler_module=`echo $HOST_COMPILER | tr "_" "/"`
-cuda_compiler_module=`echo $cuda_compiler | tr "_" "/"`
-build_path=`echo $BUILD_TYPE | tr " " "_"`
-
-module load $host_compiler_module
-module load $cuda_compiler_module
-
-case $host_compiler_brand in
-  gcc)
-    module load nvcc-wrapper/gnu
-    compiler=g++
-    ;;
-  intel)
-    module load nvcc-wrapper/intel
-    compiler=icpc
-    ;;
-  *)
-    echo "Unrecognized compiler brand."
-    exit 1
-    ;;
-esac
-
-#if cuda is on we need to set the host compiler for the
-#nvcc wrapper and make the wrapper the compiler.
-if [ $cuda_compiler != "" ]; then
-  export NVCC_WRAPPER_DEFAULT_COMPILER=$compiler
-  compiler=$kokkos_path/bin/nvcc_wrapper
-fi
-
-if [ $host_compiler_brand == "intel" -a $cuda_compiler != "" ]; then
-  echo "Intel compilers are not supported with cuda at this time."
-  exit 0
-fi
-
-rm -rf test-$build_path
-mkdir test-$build_path
-cd test-$build_path
-
-/bin/bash $kokkos_path/generate_makefile.bash $build_options --kokkos-path="$kokkos_path" --with-gtest="$gtest_path" --compiler=$compiler 2>&1 |tee configure.out
-
-if [ ${PIPESTATUS[0]} != 0 ]; then
-  echo "Configure failed."
-  exit 1
-fi
-
-make build-test 2>&1 | tee build.log
-
-if [ ${PIPESTATUS[0]} != 0 ]; then
-  echo "Build failed."
-  exit 1
-fi
-
-make test 2>&1 | tee test.log
-
-grep "FAIL" test.log
-if [ $? == 0 ]; then
-  echo "Tests failed."
-  exit 1
-fi
diff --git a/lib/kokkos/scripts/testing_scripts/obj_size_opt_check b/lib/kokkos/scripts/testing_scripts/obj_size_opt_check
deleted file mode 100755
index 47c84d1a92..0000000000
--- a/lib/kokkos/scripts/testing_scripts/obj_size_opt_check
+++ /dev/null
@@ -1,287 +0,0 @@
-#! /usr/bin/env python
-
-"""
-Compute the size at which the current compiler will start to
-significantly scale back optimization.
-
-The CPP file being modified will need the following tags.
-// JGF_DUPLICATE_BEGIN - Put before start of function to duplicate
-// JGF_DUPLICATE_END - Put after end of function to duplcate
-// JGF_DUPE function_name(args); - Put anywhere where it's legal to
-put a function call but not in your timing section.
-
-The program will need to output the string:
-FOM: <number>
-This will represent the program's performance
-"""
-
-import argparse, sys, os, doctest, subprocess, re, time
-
-VERBOSE = False
-
-###############################################################################
-def parse_command_line(args, description):
-###############################################################################
-    parser = argparse.ArgumentParser(
-        usage="""\n%s <cppfile> <build-command> <run-command> [--verbose]
-OR
-%s --help
-OR
-%s --test
-
-\033[1mEXAMPLES:\033[0m
-    > %s foo.cpp 'make -j4' foo
-""" % ((os.path.basename(args[0]), ) * 4),
-
-description=description,
-
-formatter_class=argparse.ArgumentDefaultsHelpFormatter
-)
-
-    parser.add_argument("cppfile", help="Name of file to modify.")
-
-    parser.add_argument("buildcmd", help="Build command")
-
-    parser.add_argument("execmd", help="Run command")
-
-    parser.add_argument("-v", "--verbose", action="store_true",
-                        help="Print extra information")
-
-    parser.add_argument("-s", "--start", type=int, default=1,
-                        help="Starting number of dupes")
-
-    parser.add_argument("-e", "--end", type=int, default=1000,
-                        help="Ending number of dupes")
-
-    parser.add_argument("-n", "--repeat", type=int, default=10,
-                        help="Number of times to repeat an individial execution. Best value will be taken.")
-
-    parser.add_argument("-t", "--template", action="store_true",
-                        help="Use templating instead of source copying to increase object size")
-
-    parser.add_argument("-c", "--csv", action="store_true",
-                        help="Print results as CSV")
-
-    args = parser.parse_args(args[1:])
-
-    if (args.verbose):
-        global VERBOSE
-        VERBOSE = True
-
-    return args.cppfile, args.buildcmd, args.execmd, args.start, args.end, args.repeat, args.template, args.csv
-
-###############################################################################
-def verbose_print(msg, override=None):
-###############################################################################
-    if ( (VERBOSE and not override is False) or override):
-        print msg
-
-###############################################################################
-def error_print(msg):
-###############################################################################
-    print >> sys.stderr, msg
-
-###############################################################################
-def expect(condition, error_msg):
-###############################################################################
-    """
-    Similar to assert except doesn't generate an ugly stacktrace. Useful for
-    checking user error, not programming error.
-    """
-    if (not condition):
-        raise SystemExit("FAIL: %s" % error_msg)
-
-###############################################################################
-def run_cmd(cmd, ok_to_fail=False, input_str=None, from_dir=None, verbose=None,
-            arg_stdout=subprocess.PIPE, arg_stderr=subprocess.PIPE):
-###############################################################################
-    verbose_print("RUN: %s" % cmd, verbose)
-
-    if (input_str is not None):
-        stdin = subprocess.PIPE
-    else:
-        stdin = None
-
-    proc = subprocess.Popen(cmd,
-                            shell=True,
-                            stdout=arg_stdout,
-                            stderr=arg_stderr,
-                            stdin=stdin,
-                            cwd=from_dir)
-    output, errput = proc.communicate(input_str)
-    output = output.strip() if output is not None else output
-    stat = proc.wait()
-
-    if (ok_to_fail):
-        return stat, output, errput
-    else:
-        if (arg_stderr is not None):
-            errput = errput if errput is not None else open(arg_stderr.name, "r").read()
-            expect(stat == 0, "Command: '%s' failed with error '%s'" % (cmd, errput))
-        else:
-            expect(stat == 0, "Command: '%s' failed. See terminal output" % cmd)
-        return output
-
-###############################################################################
-def build_and_run(source, cppfile, buildcmd, execmd, repeat):
-###############################################################################
-    open(cppfile, 'w').writelines(source)
-
-    run_cmd(buildcmd)
-
-    best = None
-    for i in xrange(repeat):
-        wait_for_quiet_machine()
-        output = run_cmd(execmd)
-
-        current = None
-        fom_regex = re.compile(r'^FOM: ([0-9.]+)$')
-        for line in output.splitlines():
-            m = fom_regex.match(line)
-            if (m is not None):
-                current = float(m.groups()[0])
-                break
-
-        expect(current is not None, "No lines in output matched FOM regex")
-
-        if (best is None or best < current):
-            best = current
-
-    return best
-
-###############################################################################
-def wait_for_quiet_machine():
-###############################################################################
-    while(True):
-        time.sleep(2)
-
-        # The first iteration of top gives garbage results
-        idle_pct_raw = run_cmd("top -bn2 | grep 'Cpu(s)' | tr ',' ' ' | tail -n 1 | awk '{print $5}'")
-
-        idle_pct_re = re.compile(r'^([0-9.]+)%id$')
-        m = idle_pct_re.match(idle_pct_raw)
-
-        expect(m is not None, "top not returning output in expected form")
-
-        idle_pct = float(m.groups()[0])
-        if (idle_pct < 95):
-            error_print("Machine is too busy, waiting for it to become free")
-        else:
-            break
-
-###############################################################################
-def add_n_dupes(curr_lines, num_dupes, template):
-###############################################################################
-    function_name  = None
-    function_invocation = None
-    function_lines = []
-
-    function_re = re.compile(r'^.* (\w+) *[(]')
-    function_inv_re = re.compile(r'^.*JGF_DUPE: +(.+)$')
-
-    # Get function lines
-    record = False
-    definition_insertion_point = None
-    invocation_insertion_point = None
-    for idx, line in enumerate(curr_lines):
-        if ("JGF_DUPLICATE_BEGIN" in line):
-            record = True
-            m = function_re.match(curr_lines[idx+1])
-            expect(m is not None, "Could not find function in line '%s'" % curr_lines[idx+1])
-            function_name = m.groups()[0]
-
-        elif ("JGF_DUPLICATE_END" in line):
-            record = False
-            definition_insertion_point = idx + 1
-
-        elif (record):
-            function_lines.append(line)
-
-        elif ("JGF_DUPE" in line):
-            m = function_inv_re.match(line)
-            expect(m is not None, "Could not find function invocation example in line '%s'" % line)
-            function_invocation = m.groups()[0]
-            invocation_insertion_point = idx + 1
-
-    expect(function_name is not None, "Could not find name of dupe function")
-    expect(function_invocation is not None, "Could not find function invocation point")
-
-    expect(definition_insertion_point < invocation_insertion_point, "fix me")
-
-    dupe_func_defs = []
-    dupe_invocations = ["int jgf_rand = std::rand();\n", "if (false) {}\n"]
-
-    for i in xrange(num_dupes):
-        if (not template):
-            dupe_func = list(function_lines)
-            dupe_func[0] = dupe_func[0].replace(function_name, "%s%d" % (function_name, i))
-            dupe_func_defs.extend(dupe_func)
-
-        dupe_invocations.append("else if (jgf_rand == %d) " % i)
-        if (template):
-            dupe_call = function_invocation.replace(function_name, "%s<%d>" % (function_name, i)) + "\n"
-        else:
-            dupe_call = function_invocation.replace(function_name, "%s%d" % (function_name, i))  + "\n"
-        dupe_invocations.append(dupe_call)
-
-    curr_lines[invocation_insertion_point:invocation_insertion_point] = dupe_invocations
-    curr_lines[definition_insertion_point:definition_insertion_point] = dupe_func_defs
-
-###############################################################################
-def report(num_dupes, curr_lines, object_file, orig_fom, curr_fom, csv=False, is_first_report=False):
-###############################################################################
-    fom_change = (curr_fom - orig_fom) / orig_fom
-
-    if (csv):
-        if (is_first_report):
-            print "num_dupes, obj_byte_size, loc, fom, pct_diff"
-
-        print "%s, %s, %s, %s, %s" % (num_dupes, os.path.getsize(object_file), len(curr_lines), curr_fom, fom_change*100)
-    else:
-        print "========================================================"
-        print "For number of dupes:", num_dupes
-        print "Object file size (bytes):", os.path.getsize(object_file)
-        print "Lines of code:", len(curr_lines)
-        print "Field of merit:", curr_fom
-        print "Change pct:", fom_change*100
-
-###############################################################################
-def obj_size_opt_check(cppfile, buildcmd, execmd, start, end, repeat, template, csv=False):
-###############################################################################
-    orig_source_lines = open(cppfile, 'r').readlines()
-
-    backup_file = "%s.orig" % cppfile
-    object_file = "%s.o" % os.path.splitext(cppfile)[0]
-    os.rename(cppfile, backup_file)
-
-    orig_fom = build_and_run(orig_source_lines, cppfile, buildcmd, execmd, repeat)
-    report(0, orig_source_lines, object_file, orig_fom, orig_fom, csv=csv, is_first_report=True)
-
-    i = start
-    while (i < end):
-        curr_lines = list(orig_source_lines)
-        add_n_dupes(curr_lines, i, template)
-
-        curr_fom = build_and_run(curr_lines, cppfile, buildcmd, execmd, repeat)
-
-        report(i, curr_lines, object_file, orig_fom, curr_fom, csv=csv)
-
-        i *= 2 # make growth function configurable?
-
-    os.remove(cppfile)
-    os.rename(backup_file, cppfile)
-
-###############################################################################
-def _main_func(description):
-###############################################################################
-    if ("--test" in sys.argv):
-        test_results = doctest.testmod(verbose=True)
-        sys.exit(1 if test_results.failed > 0 else 0)
-
-    cppfile, buildcmd, execmd, start, end, repeat, template, csv = parse_command_line(sys.argv, description)
-
-    obj_size_opt_check(cppfile, buildcmd, execmd, start, end, repeat, template, csv)
-
-###############################################################################
-if (__name__ == "__main__"):
-    _main_func(__doc__)
diff --git a/lib/kokkos/scripts/testing_scripts/test_all_sandia b/lib/kokkos/scripts/testing_scripts/test_all_sandia
deleted file mode 100755
index d34d04b7ce..0000000000
--- a/lib/kokkos/scripts/testing_scripts/test_all_sandia
+++ /dev/null
@@ -1,811 +0,0 @@
-#!/bin/bash -e
-
-#
-# Global config
-#
-
-set -o pipefail
-
-# Determine current machine.
-
-MACHINE=""
-HOSTNAME=$(hostname)
-PROCESSOR=`uname -p`
-
-if [[ "$HOSTNAME" =~ (white|ride).* ]]; then
-  MACHINE=white
-  module load git
-fi
-
-if [[ "$HOSTNAME" =~ .*bowman.* ]]; then
-  MACHINE=bowman
-  module load git
-fi
-
-if [[ "$HOSTNAME" == *blake* ]]; then # Warning: very generic name
-  MACHINE=blake
-  module load git
-fi
-
-if [[ "$HOSTNAME" == apollo\.* ]]; then
-  MACHINE=apollo
-  module load git
-fi
-
-if [[ "$HOSTNAME" == mayer\.* ]]; then
-  MACHINE=mayer
-#  module load git
-fi
-if [[ "$HOSTNAME" == cn* ]]; then # Warning: very generic name
-  MACHINE=mayer
-fi
-
-if [ ! -z "$SEMS_MODULEFILES_ROOT" ]; then
-  if [[ "$MACHINE" = "" ]]; then
-    MACHINE=sems
-    module load sems-git
-  fi  
-fi
-
-if [[ "$MACHINE" = "" ]]; then
-  echo "Unrecognized machine" >&2
-  exit 1
-fi
-
-echo "Running on machine: $MACHINE"
-
-GCC_BUILD_LIST="OpenMP,Pthread,Serial,OpenMP_Serial,Pthread_Serial"
-IBM_BUILD_LIST="OpenMP,Serial,OpenMP_Serial"
-ARM_GCC_BUILD_LIST="OpenMP,Serial,OpenMP_Serial"
-INTEL_BUILD_LIST="OpenMP,Pthread,Serial,OpenMP_Serial,Pthread_Serial"
-CLANG_BUILD_LIST="Pthread,Serial,Pthread_Serial"
-CUDA_BUILD_LIST="Cuda_OpenMP,Cuda_Pthread,Cuda_Serial"
-CUDA_IBM_BUILD_LIST="Cuda_OpenMP,Cuda_Serial"
-
-GCC_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wignored-qualifiers,-Wempty-body,-Wclobbered,-Wuninitialized"
-IBM_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Wsign-compare,-Wtype-limits,-Wuninitialized"
-CLANG_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized"
-INTEL_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized"
-CUDA_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized"
-#CUDA_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Wsign-compare,-Wtype-limits,-Wuninitialized"
-PGI_WARNING_FLAGS=""
-
-# Default. Machine specific can override.
-DEBUG=False
-ARGS=""
-CUSTOM_BUILD_LIST=""
-QTHREADS_PATH=""
-DRYRUN=False
-BUILD_ONLY=False
-declare -i NUM_JOBS_TO_RUN_IN_PARALLEL=1
-TEST_SCRIPT=False
-SKIP_HWLOC=False
-SPOT_CHECK=False
-
-PRINT_HELP=False
-OPT_FLAG=""
-CXX_FLAGS_EXTRA=""
-LD_FLAGS_EXTRA=""
-KOKKOS_OPTIONS=""
-
-CXX_STANDARD="c++11"
-
-#
-# Handle arguments.
-#
-
-while [[ $# > 0 ]]
-do
-  key="$1"
-
-  case $key in
-    --kokkos-path*)
-      KOKKOS_PATH="${key#*=}"
-      ;;
-    --qthreads-path*)
-      QTHREADS_PATH="${key#*=}"
-      ;;
-    --build-list*)
-      CUSTOM_BUILD_LIST="${key#*=}"
-      ;;
-    --debug*)
-      DEBUG=True
-      ;;
-    --build-only*)
-      BUILD_ONLY=True
-      ;;
-    --test-script*)
-      TEST_SCRIPT=True
-      ;;
-    --skip-hwloc*)
-      SKIP_HWLOC=True
-      ;;
-    --num*)
-      NUM_JOBS_TO_RUN_IN_PARALLEL="${key#*=}"
-      ;;
-    --dry-run*)
-      DRYRUN=True
-      ;;
-    --spot-check*)
-      SPOT_CHECK=True
-      ;;
-    --arch*)
-      ARCH_FLAG="--arch=${key#*=}"
-      ;;
-    --opt-flag*)
-      OPT_FLAG="${key#*=}"
-      ;;
-    --with-cuda-options*)
-      KOKKOS_CUDA_OPTIONS="--with-cuda-options=${key#*=}"
-      ;;
-    --with-options*)
-      KOKKOS_OPTIONS="--with-options=${key#*=}"
-      ;;
-    --cxxflags-extra*)
-      CXX_FLAGS_EXTRA="${key#*=}"
-      ;;
-    --cxxstandard*)
-      CXX_STANDARD="${key#*=}"
-      ;;
-    --ldflags-extra*)
-      LD_FLAGS_EXTRA="${key#*=}"
-      ;;
-    --help*)
-      PRINT_HELP=True
-      ;;
-    *)
-      # args, just append
-      ARGS="$ARGS $1"
-      ;;
-  esac
-
-  shift
-done
-
-SCRIPT_KOKKOS_ROOT=$( cd "$( dirname "$0" )" && cd ../.. && pwd )
-
-# Set kokkos path.
-if [ -z "$KOKKOS_PATH" ]; then
-  KOKKOS_PATH=$SCRIPT_KOKKOS_ROOT
-else
-  # Ensure KOKKOS_PATH is abs path.
-  KOKKOS_PATH=$( cd $KOKKOS_PATH && pwd )
-fi
-
-UNCOMMITTED=`cd ${KOKKOS_PATH}; git status --porcelain 2>/dev/null`
-if ! [ -z "$UNCOMMITTED" ]; then
-  echo "WARNING!! THE FOLLOWING CHANGES ARE UNCOMMITTED!! :"
-  echo "$UNCOMMITTED"
-  echo ""
-fi
-
-GITSTATUS=`cd ${KOKKOS_PATH}; git log -n 1 --format=oneline`
-echo "Repository Status: " ${GITSTATUS}
-echo ""
-echo ""
-
-#
-# Machine specific config.
-#
-
-if [ "$MACHINE" = "sems" ]; then
-  source /projects/sems/modulefiles/utils/sems-modules-init.sh
-
-  BASE_MODULE_LIST="sems-env,kokkos-env,kokkos-hwloc/1.10.1/base,sems-<COMPILER_NAME>/<COMPILER_VERSION>"
-  CUDA_MODULE_LIST="sems-env,kokkos-env,kokkos-<COMPILER_NAME>/<COMPILER_VERSION>,sems-gcc/4.8.4,kokkos-hwloc/1.10.1/base"
-  CUDA8_MODULE_LIST="sems-env,kokkos-env,kokkos-<COMPILER_NAME>/<COMPILER_VERSION>,sems-gcc/5.3.0,kokkos-hwloc/1.10.1/base"
-
-  if [ -z "$ARCH_FLAG" ]; then
-    ARCH_FLAG=""
-  fi
-
-  if [ "$SPOT_CHECK" = "True" ]; then
-    # Format: (compiler module-list build-list exe-name warning-flag)
-    COMPILERS=("gcc/5.3.0 $BASE_MODULE_LIST "OpenMP" g++ $GCC_WARNING_FLAGS"
-               "gcc/7.3.0 $BASE_MODULE_LIST "Serial" g++ $GCC_WARNING_FLAGS"
-               "intel/17.0.1 $BASE_MODULE_LIST "OpenMP" icpc $INTEL_WARNING_FLAGS"
-               "clang/4.0.1 $BASE_MODULE_LIST "Pthread_Serial" clang++ $CLANG_WARNING_FLAGS"
-               "cuda/8.0.44 $CUDA8_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
-    )
-  else
-    # Format: (compiler module-list build-list exe-name warning-flag)
-    COMPILERS=("gcc/4.8.4 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "gcc/4.9.3 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "gcc/5.3.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "gcc/6.1.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "gcc/7.3.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "intel/15.0.2 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
-               "intel/16.0.3 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
-               "intel/17.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
-               "clang/3.6.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
-               "clang/3.7.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
-               "clang/3.8.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
-               "clang/3.9.0 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
-               "clang/4.0.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
-               "cuda/7.5.18 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
-               "cuda/8.0.44 $CUDA8_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
-    )
-  fi
-elif [ "$MACHINE" = "white" ]; then
-  source /etc/profile.d/modules.sh
-  SKIP_HWLOC=True
-  export SLURM_TASKS_PER_NODE=32
-
-  BASE_MODULE_LIST="<COMPILER_NAME>/<COMPILER_VERSION>"
-  IBM_MODULE_LIST="<COMPILER_NAME>/xl/<COMPILER_VERSION>,gcc/7.2.0"
-  CUDA_MODULE_LIST="<COMPILER_NAME>/<COMPILER_VERSION>,gcc/7.2.0,ibm/xl/16.1.0"
-  CUDA10_MODULE_LIST="<COMPILER_NAME>/<COMPILER_VERSION>,gcc/7.4.0,ibm/xl/16.1.0"
-
-  # Don't do pthread on white.
-  GCC_BUILD_LIST="OpenMP,Serial,OpenMP_Serial"
-
-  if [ "$SPOT_CHECK" = "True" ]; then
-    # Format: (compiler module-list build-list exe-name warning-flag)
-    COMPILERS=("gcc/6.4.0 $BASE_MODULE_LIST "OpenMP_Serial" g++ $GCC_WARNING_FLAGS"
-               "gcc/7.2.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "ibm/16.1.0 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS"
-               "cuda/9.2.88 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
-    )
-  else
-    # Format: (compiler module-list build-list exe-name warning-flag)
-    COMPILERS=("gcc/6.4.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "gcc/7.2.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "ibm/16.1.0 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS"
-               "ibm/16.1.1 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS"
-               "cuda/9.2.88 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
-               "cuda/10.0.130 $CUDA10_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
-    )
-  fi
-
-  if [ -z "$ARCH_FLAG" ]; then
-    ARCH_FLAG="--arch=Power8,Kepler37"
-  fi
-
-elif [ "$MACHINE" = "bowman" ]; then
-  source /etc/profile.d/modules.sh
-  SKIP_HWLOC=True
-  export SLURM_TASKS_PER_NODE=32
-
-  BASE_MODULE_LIST="<COMPILER_NAME>/compilers/<COMPILER_VERSION>"
-
-  OLD_INTEL_BUILD_LIST="Pthread,Serial,Pthread_Serial"
-
-  # Format: (compiler module-list build-list exe-name warning-flag)
-  COMPILERS=("intel/16.4.258 $BASE_MODULE_LIST $OLD_INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
-             "intel/17.2.174 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
-             "intel/18.2.199 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
-  )
-
-  if [ -z "$ARCH_FLAG" ]; then
-    ARCH_FLAG="--arch=KNL"
-  fi
-
-elif [ "$MACHINE" = "mayer" ]; then
-  SKIP_HWLOC=True
-  export SLURM_TASKS_PER_NODE=96
-
-  BASE_MODULE_LIST="<COMPILER_NAME>/<COMPILER_VERSION>"
-  ARM_MODULE_LIST="<COMPILER_NAME>/compilers/<COMPILER_VERSION>"
-
-  # Format: (compiler module-list build-list exe-name warning-flag)
-  COMPILERS=("gcc/7.2.0 $BASE_MODULE_LIST $ARM_GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-             "arm/18.4.0 $ARM_MODULE_LIST $ARM_GCC_BUILD_LIST armclang++ $CLANG_WARNING_FLAGS")
-
-  if [ -z "$ARCH_FLAG" ]; then
-    ARCH_FLAG="--arch=ARMv8-TX2"
-  fi
-
-elif [ "$MACHINE" = "blake" ]; then
-  source /etc/profile.d/modules.sh
-  SKIP_HWLOC=True
-  export SLURM_TASKS_PER_NODE=32
-
-  BASE_MODULE_LIST="<COMPILER_NAME>/<COMPILER_VERSION>"
-  BASE_MODULE_LIST_INTEL="<COMPILER_NAME>/compilers/<COMPILER_VERSION>"
-
-  if [ "$SPOT_CHECK" = "True" ]; then
-
-  # Format: (compiler module-list build-list exe-name warning-flag)
-  COMPILERS=("intel/18.1.163 $BASE_MODULE_LIST_INTEL $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
-             "gcc/7.2.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-             "pgi/17.10.0 $BASE_MODULE_LIST $GCC_BUILD_LIST pgc++ $PGI_WARNING_FLAGS"
-  )
-  else
-  COMPILERS=("intel/18.1.163 $BASE_MODULE_LIST_INTEL $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
-             "gcc/4.9.3 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-             "gcc/5.5.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-             "gcc/6.4.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-             "gcc/7.2.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-             "gcc/8.1.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-             "pgi/17.10.0 $BASE_MODULE_LIST $GCC_BUILD_LIST pgc++ $PGI_WARNING_FLAGS"
-  )
-
-  fi
-  if [ -z "$ARCH_FLAG" ]; then
-    ARCH_FLAG="--arch=SKX"
-  fi
-
-elif [ "$MACHINE" = "apollo" ]; then
-  source /projects/sems/modulefiles/utils/sems-modules-init.sh
-  module use /home/projects/modulefiles/local/x86-64
-  module load kokkos-env
-
-  module load sems-git
-  module load sems-tex
-  module load sems-cmake/3.5.2
-  module load sems-gdb
-
-  SKIP_HWLOC=True
-
-  BASE_MODULE_LIST="sems-env,kokkos-env,sems-<COMPILER_NAME>/<COMPILER_VERSION>,kokkos-hwloc/1.10.1/base"
-  CUDA_MODULE_LIST="sems-env,kokkos-env,kokkos-<COMPILER_NAME>/<COMPILER_VERSION>,sems-gcc/4.8.4,kokkos-hwloc/1.10.1/base"
-  CUDA8_MODULE_LIST="sems-env,kokkos-env,kokkos-<COMPILER_NAME>/<COMPILER_VERSION>,sems-gcc/5.3.0,kokkos-hwloc/1.10.1/base"
-  CUDA10_MODULE_LIST="sems-env,kokkos-env,<COMPILER_NAME>/<COMPILER_VERSION>,sems-gcc/5.3.0,kokkos-hwloc/1.10.1/base"
-
-  CLANG_MODULE_LIST="sems-env,kokkos-env,sems-git,sems-cmake/3.5.2,<COMPILER_NAME>/<COMPILER_VERSION>,cuda/9.0.69"
-  CLANG7_MODULE_LIST="sems-env,kokkos-env,sems-git,sems-cmake/3.5.2,<COMPILER_NAME>/<COMPILER_VERSION>,cuda/9.1"
-  NVCC_MODULE_LIST="sems-env,kokkos-env,sems-git,sems-cmake/3.5.2,<COMPILER_NAME>/<COMPILER_VERSION>,sems-gcc/5.3.0"
-
-  BUILD_LIST_CUDA_NVCC="Cuda_Serial,Cuda_OpenMP"
-  BUILD_LIST_CUDA_CLANG="Cuda_Serial,Cuda_Pthread"
-  BUILD_LIST_CLANG="Serial,Pthread,OpenMP"
-
-  if [ "$SPOT_CHECK" = "True" ]; then
-    # Format: (compiler module-list build-list exe-name warning-flag)
-    COMPILERS=("gcc/4.8.4 $BASE_MODULE_LIST "OpenMP,Pthread" g++ $GCC_WARNING_FLAGS"
-               "gcc/5.3.0 $BASE_MODULE_LIST "Serial" g++ $GCC_WARNING_FLAGS"
-               "intel/16.0.1 $BASE_MODULE_LIST "OpenMP" icpc $INTEL_WARNING_FLAGS"
-               "clang/3.9.0 $BASE_MODULE_LIST "Pthread_Serial" clang++ $CLANG_WARNING_FLAGS"
-               "clang/6.0 $CLANG_MODULE_LIST "Cuda_Pthread,OpenMP" clang++ $CUDA_WARNING_FLAGS"
-               "cuda/9.1 $CUDA_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
-    )
-  else
-    # Format: (compiler module-list build-list exe-name warning-flag)
-    COMPILERS=("cuda/9.1 $CUDA8_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
-               "cuda/10.0 $CUDA10_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
-               "clang/6.0 $CLANG_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS"
-               "clang/7.0 $CLANG7_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS"
-               "clang/3.9.0 $CLANG_MODULE_LIST $BUILD_LIST_CLANG clang++ $CLANG_WARNING_FLAGS"
-               "gcc/4.8.4 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "gcc/4.9.3 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "gcc/5.3.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "gcc/6.1.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "intel/15.0.2 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
-               "intel/16.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
-               "intel/17.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
-               "clang/3.5.2 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
-               "clang/3.6.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
-    )
-  fi
-
-  if [ -z "$ARCH_FLAG" ]; then
-    ARCH_FLAG="--arch=SNB,Volta70"
-  fi
-
-else
-  echo "Unhandled machine $MACHINE" >&2
-  exit 1
-fi
-
-export OMP_NUM_THREADS=8
-export OMP_PROC_BIND=spread
-export OMP_PLACES=cores
-
-declare -i NUM_RESULTS_TO_KEEP=7
-
-RESULT_ROOT_PREFIX=TestAll
-
-if [ "$PRINT_HELP" = "True" ]; then
-  echo "test_all_sandia <ARGS> <OPTIONS>:"
-  echo "--kokkos-path=/Path/To/Kokkos: Path to the Kokkos root directory"
-  echo "    Defaults to root repo containing this script"
-  echo "--debug: Run tests in debug. Defaults to False"
-  echo "--test-script: Test this script, not Kokkos"
-  echo "--skip-hwloc: Do not do hwloc tests"
-  echo "--num=N: Number of jobs to run in parallel"
-  echo "--spot-check: Minimal test set to issue pull request"
-  echo "--dry-run: Just print what would be executed"
-  echo "--build-only: Just do builds, don't run anything"
-  echo "--opt-flag=FLAG: Optimization flag (default: -O3)"
-  echo "--cxxflags-extra=FLAGS: Extra flags to be added to CXX_FLAGS"
-  echo "--ldflags-extra=FLAGS: Extra flags to be added to LD_FLAGS"
-  echo "--arch=ARCHITECTURE: overwrite architecture flags"
-  echo "--with-cuda-options=OPT: set KOKKOS_CUDA_OPTIONS"
-  echo "--build-list=BUILD,BUILD,BUILD..."
-  echo "    Provide a comma-separated list of builds instead of running all builds"
-  echo "    Valid items:"
-  echo "      OpenMP, Pthread, Qthreads, Serial, OpenMP_Serial, Pthread_Serial"
-  echo "      Qthreads_Serial, Cuda_OpenMP, Cuda_Pthread, Cuda_Serial"
-  echo ""
-
-  echo "ARGS: list of expressions matching compilers to test"
-  echo "  supported compilers sems"
-  for COMPILER_DATA in "${COMPILERS[@]}"; do
-    ARR=($COMPILER_DATA)
-    COMPILER=${ARR[0]}
-    echo "    $COMPILER"
-  done
-  echo ""
-
-  echo "Examples:"
-  echo "  Run all tests"
-  echo "  % test_all_sandia"
-  echo ""
-  echo "  Run all gcc tests"
-  echo "  % test_all_sandia gcc"
-  echo ""
-  echo "  Run all gcc/4.8.4 and all intel tests"
-  echo "  % test_all_sandia gcc/4.8.4 intel"
-  echo ""
-  echo "  Run all tests in debug"
-  echo "  % test_all_sandia --debug"
-  echo ""
-  echo "  Run gcc/4.8.4 and only do OpenMP and OpenMP_Serial builds"
-  echo "  % test_all_sandia gcc/4.8.4 --build-list=OpenMP,OpenMP_Serial"
-  echo ""
-  echo "If you want to kill the tests, do:"
-  echo "  hit ctrl-z"
-  echo "  % kill -9 %1"
-  echo
-  exit 0
-fi
-
-# Set build type.
-if [ "$DEBUG" = "True" ]; then
-  BUILD_TYPE=debug
-else
-  BUILD_TYPE=release
-fi
-
-# If no args provided, do all compilers.
-if [ -z "$ARGS" ]; then
-  ARGS='?'
-fi
-
-# Process args to figure out which compilers to test.
-COMPILERS_TO_TEST=""
-
-for ARG in $ARGS; do
-  for COMPILER_DATA in "${COMPILERS[@]}"; do
-    ARR=($COMPILER_DATA)
-    COMPILER=${ARR[0]}
-
-    if [[ "$COMPILER" = $ARG* ]]; then
-      if [[ "$COMPILERS_TO_TEST" != *${COMPILER}* ]]; then
-        COMPILERS_TO_TEST="$COMPILERS_TO_TEST $COMPILER"
-      else
-        echo "Tried to add $COMPILER twice"
-      fi
-    fi
-  done
-done
-
-# Check if Qthreads build requested.
-HAVE_QTHREADS_BUILD="False"
-if [ -n "$CUSTOM_BUILD_LIST" ]; then
-  if [[ "$CUSTOM_BUILD_LIST" = *Qthreads* ]]; then
-    HAVE_QTHREADS_BUILD="True"
-  fi
-else
-  for COMPILER_DATA in "${COMPILERS[@]}"; do
-    ARR=($COMPILER_DATA)
-    BUILD_LIST=${ARR[2]}
-    if [[ "$BUILD_LIST" = *Qthreads* ]]; then
-      HAVE_QTHREADS_BUILD="True"
-    fi
-  done
-fi
-
-# Ensure Qthreads path is set if Qthreads build is requested.
-if [ "$HAVE_QTHREADS_BUILD" = "True" ]; then
-  if [ -z "$QTHREADS_PATH" ]; then
-    echo "Need to supply Qthreads path (--qthreads-path) when testing Qthreads backend." >&2
-    exit 1
-  else
-    # Strip trailing slashes from path.
-    QTHREADS_PATH=$(echo $QTHREADS_PATH | sed 's/\/*$//')
-  fi
-fi
-
-#
-# Functions.
-#
-
-# get_compiler_name <COMPILER>
-get_compiler_name() {
-  echo $1 | cut -d/ -f1
-}
-
-# get_compiler_version <COMPILER>
-get_compiler_version() {
-  echo $1 | cut -d/ -f2
-}
-
-# Do not call directly.
-get_compiler_data() {
-  local compiler=$1
-  local item=$2
-  local compiler_name=$(get_compiler_name $compiler)
-  local compiler_vers=$(get_compiler_version $compiler)
-
-  local compiler_data
-  for compiler_data in "${COMPILERS[@]}" ; do
-    local arr=($compiler_data)
-
-    if [ "$compiler" = "${arr[0]}" ]; then
-      echo "${arr[$item]}" | tr , ' ' | sed -e "s/<COMPILER_NAME>/$compiler_name/g" -e "s/<COMPILER_VERSION>/$compiler_vers/g"
-      return 0
-    fi
-  done
-
-  # Not found.
-  echo "Unreconized compiler $compiler" >&2
-  exit 1
-}
-
-#
-# For all getters, usage: <GETTER> <COMPILER>
-#
-
-get_compiler_modules() {
-  get_compiler_data $1 1
-}
-
-get_compiler_build_list() {
-  get_compiler_data $1 2
-}
-
-get_compiler_exe_name() {
-  get_compiler_data $1 3
-}
-
-get_compiler_warning_flags() {
-  get_compiler_data $1 4
-}
-
-run_cmd() {
-  echo "RUNNING: $*"
-  if [ "$DRYRUN" != "True" ]; then
-    eval "$* 2>&1"
-  fi
-}
-
-# report_and_log_test_results <SUCCESS> <DESC> <COMMENT>
-report_and_log_test_result() {
-  # Use sane var names.
-  local success=$1; local desc=$2; local comment=$3;
-
-  if [ "$success" = "0" ]; then
-    echo "  PASSED $desc"
-    echo $comment > $PASSED_DIR/$desc
-  else
-    # For failures, comment should be the name of the phase that failed.
-    echo "  FAILED $desc" >&2
-    echo $comment > $FAILED_DIR/$desc
-    cat ${desc}.${comment}.log
-  fi
-}
-
-setup_env() {
-  local compiler=$1
-  local compiler_modules=$(get_compiler_modules $compiler)
-
-  module purge
-
-  local mod
-  for mod in $compiler_modules; do
-    echo "Loading module $mod"
-    module load $mod 2>&1
-    # It is ridiculously hard to check for the success of a loaded
-    # module. Module does not return error codes and piping to grep
-    # causes module to run in a subshell.
-    module list 2>&1 | grep "$mod" >& /dev/null || return 1
-  done
-
-  return 0
-}
-
-# single_build_and_test <COMPILER> <BUILD> <BUILD_TYPE>
-single_build_and_test() {
-  # Use sane var names.
-  local compiler=$1; local build=$2; local build_type=$3;
-
-  # Set up env.
-  mkdir -p $ROOT_DIR/$compiler/"${build}-$build_type"
-  cd $ROOT_DIR/$compiler/"${build}-$build_type"
-  local desc=$(echo "${compiler}-${build}-${build_type}" | sed 's:/:-:g')
-  setup_env $compiler >& ${desc}.configure.log || { report_and_log_test_result 1 ${desc} configure && return 0; }
-
-  # Set up flags.
-  local compiler_warning_flags=$(get_compiler_warning_flags $compiler)
-  local compiler_exe=$(get_compiler_exe_name $compiler)
-
-  if [[ "$build_type" = hwloc* ]]; then
-    local extra_args=--with-hwloc=$(dirname $(dirname $(which hwloc-info)))
-  fi
-
-  if [[ "$build" = *Qthreads* ]]; then
-    if [[ "$build_type" = hwloc* ]]; then
-      local extra_args="$extra_args --qthreads-path=${QTHREADS_PATH}_hwloc"
-    else
-      local extra_args="$extra_args --qthreads-path=$QTHREADS_PATH"
-    fi
-  fi
-
-  if [[ "$OPT_FLAG" = "" ]]; then
-    OPT_FLAG="-O3"
-  fi
-
-  if [[ "$build_type" = *debug* ]]; then
-    local extra_args="$extra_args --debug"
-    local cxxflags="-g $compiler_warning_flags"
-    local ldflags="-g"
-  else
-    local cxxflags="$OPT_FLAG $compiler_warning_flags"
-    local ldflags="${OPT_FLAG}"
-  fi
-
-  local cxxflags="${cxxflags} ${CXX_FLAGS_EXTRA}"
-  local ldflags="${ldflags} ${LD_FLAGS_EXTRA}"
-
-  local cxx_standard="${CXX_STANDARD}"
-
-  if [[ "$KOKKOS_CUDA_OPTIONS" != "" ]]; then
-    local extra_args="$extra_args $KOKKOS_CUDA_OPTIONS"
-  fi
-  if [[ "$KOKKOS_OPTIONS" != "" ]]; then
-    local extra_args="$extra_args $KOKKOS_OPTIONS"
-  else
-    local extra_args="$extra_args --with-options=enable_large_mem_tests"
-  fi    
-
-  echo "  Starting job $desc"
-
-  local comment="no_comment"
-
-  if [ "$TEST_SCRIPT" = "True" ]; then
-    local rand=$[ 1 + $[ RANDOM % 10 ]]
-    sleep $rand
-
-    if [ $rand -gt 5 ]; then
-      run_cmd ls fake_problem >& ${desc}.configure.log || { report_and_log_test_result 1 $desc configure && return 0; }
-    fi
-  else
-    run_cmd ${KOKKOS_PATH}/generate_makefile.bash --with-devices=$build $ARCH_FLAG --compiler=$(which $compiler_exe) --cxxflags=\"$cxxflags\" --cxxstandard=\"$cxx_standard\" --ldflags=\"$ldflags\" $extra_args &>> ${desc}.configure.log || { report_and_log_test_result 1 ${desc} configure && return 0; }
-    local -i build_start_time=$(date +%s)
-    run_cmd make -j 48 build-test >& ${desc}.build.log || { report_and_log_test_result 1 ${desc} build && return 0; }
-    local -i build_end_time=$(date +%s)
-    comment="build_time=$(($build_end_time-$build_start_time))"
-
-    if [[ "$BUILD_ONLY" == False ]]; then
-      run_cmd make test >& ${desc}.test.log || { report_and_log_test_result 1 ${desc} test && return 0; }
-      local -i run_end_time=$(date +%s)
-      comment="$comment run_time=$(($run_end_time-$build_end_time))"
-    fi
-  fi
-
-  report_and_log_test_result 0 $desc "$comment"
-
-  return 0
-}
-
-# wait_for_jobs <NUM-JOBS>
-wait_for_jobs() {
-  local -i max_jobs=$1
-  local -i num_active_jobs=$(jobs | wc -l)
-  while [ $num_active_jobs -ge $max_jobs ]
-  do
-    sleep 1
-    num_active_jobs=$(jobs | wc -l)
-    jobs >& /dev/null
-  done
-}
-
-# run_in_background <COMPILER> <BUILD> <BUILD_TYPE>
-run_in_background() {
-  local compiler=$1
-
-  local -i num_jobs=$NUM_JOBS_TO_RUN_IN_PARALLEL
-  # Don't override command line input.
-  # if [[ "$BUILD_ONLY" == True ]]; then
-  #   num_jobs=8
-  # else
-    if [[ "$compiler" == cuda* ]]; then
-      num_jobs=1
-    fi
-    if [[ "$compiler" == clang ]]; then 
-      num_jobs=1
-    fi
-  # fi
-  wait_for_jobs $num_jobs
-
-  single_build_and_test $* &
-}
-
-# build_and_test_all <COMPILER>
-build_and_test_all() {
-  # Get compiler data.
-  local compiler=$1
-  if [ -z "$CUSTOM_BUILD_LIST" ]; then
-    local compiler_build_list=$(get_compiler_build_list $compiler)
-  else
-    local compiler_build_list=$(echo "$CUSTOM_BUILD_LIST" | tr , ' ')
-  fi
-
-  # Do builds.
-  local build
-  for build in $compiler_build_list
-  do
-    run_in_background $compiler $build $BUILD_TYPE
-
-    # If not cuda, do a hwloc test too.
-    if [[ "$compiler" != cuda* && "$SKIP_HWLOC" == False ]]; then
-      run_in_background $compiler $build "hwloc-$BUILD_TYPE"
-    fi
-  done
-
-  return 0
-}
-
-get_test_root_dir() {
-  local existing_results=$(find . -maxdepth 1 -name "$RESULT_ROOT_PREFIX*" | sort)
-  local -i num_existing_results=$(echo $existing_results | tr ' ' '\n' | wc -l)
-  local -i num_to_delete=${num_existing_results}-${NUM_RESULTS_TO_KEEP}
-
-  if [ $num_to_delete -gt 0 ]; then
-    /bin/rm -rf $(echo $existing_results | tr ' ' '\n' | head -n $num_to_delete)
-  fi
-
-  echo $(pwd)/${RESULT_ROOT_PREFIX}_$(date +"%Y-%m-%d_%H.%M.%S")
-}
-
-wait_summarize_and_exit() {
-  wait_for_jobs 1
-
-  echo "#######################################################"
-  echo "PASSED TESTS"
-  echo "#######################################################"
-
-  local passed_test
-  for passed_test in $(\ls -1 $PASSED_DIR | sort)
-  do
-    echo $passed_test $(cat $PASSED_DIR/$passed_test)
-  done
-
-  local -i rv=0
-  if [ "$(ls -A $FAILED_DIR)" ]; then
-    echo "#######################################################"
-    echo "FAILED TESTS"
-    echo "#######################################################"
-
-    local failed_test
-    for failed_test in $(\ls -1 $FAILED_DIR | sort)
-    do
-      echo $failed_test "("$(cat $FAILED_DIR/$failed_test)" failed)"
-      rv=$rv+1
-    done
-  fi
-
-  exit $rv
-}
-
-#
-# Main.
-#
-
-ROOT_DIR=$(get_test_root_dir)
-mkdir -p $ROOT_DIR
-cd $ROOT_DIR
-
-PASSED_DIR=$ROOT_DIR/results/passed
-FAILED_DIR=$ROOT_DIR/results/failed
-mkdir -p $PASSED_DIR
-mkdir -p $FAILED_DIR
-
-echo "Going to test compilers: " $COMPILERS_TO_TEST
-for COMPILER in $COMPILERS_TO_TEST; do
-  echo "Testing compiler $COMPILER"
-  build_and_test_all $COMPILER
-done
-
-wait_summarize_and_exit
diff --git a/lib/kokkos/scripts/testing_scripts/test_kokkos_master_develop_promotion.sh b/lib/kokkos/scripts/testing_scripts/test_kokkos_master_develop_promotion.sh
deleted file mode 100755
index 048f48194c..0000000000
--- a/lib/kokkos/scripts/testing_scripts/test_kokkos_master_develop_promotion.sh
+++ /dev/null
@@ -1,66 +0,0 @@
-#!/bin/bash 
-
-. /etc/profile.d/modules.sh
-
-echo "build-dir $1"
-echo "backend $2"
-echo "module $3"
-echo "compiler $4"
-echo "cxxflags $5"
-echo "architecrure $6"
-echo "debug $7"
-echo "kokkos-options $8"
-echo "kokkos-cuda-options $9"
-echo "hwloc $9"
-
-NOW=`date "+%Y%m%d%H%M%S"`
-BASEDIR="$1-$NOW"
-
-mkdir $BASEDIR
-cd $BASEDIR
-
-module load $2
-
-if [ $9 == "yes" ]; then
-if [ $7 == "debug" ]; then
-  ../generate_makefile.sh --with-devices=$2 \
-  	--compiler=$4 \
-	--cxxflags=$5 \
-        --arch=$6 \
-        --debug \
-	--with-options=$8 \
-        --with-cuda-options=$9
-        --with-hwloc=${HWLOC_ROOT}
-else
-    ../generate_makefile.sh --with-devices=$2 \
-        --compiler=$4 \
-        --cxxflags=$5 \
-        --arch=$6 \
-        --debug \
-        --with-options=$8 \
-        --with-cuda-options=$9 
-        --with-hwloc=${HWLOC_ROOT}
-fi
-else
-if [ $7 == "debug" ]; then
-  ../generate_makefile.sh --with-devices=$2 \
-        --compiler=$4 \
-        --cxxflags=$5 \
-        --arch=$6 \
-        --debug \
-        --with-options=$8 \
-        --with-cuda-options=$9
-else
-    ../generate_makefile.sh --with-devices=$2 \
-        --compiler=$4 \
-        --cxxflags=$5 \
-        --arch=$6 \
-        --debug \
-        --with-options=$8 \
-        --with-cuda-options=$9 
-fi
-fi
-
-
-make test
-return $?
diff --git a/lib/kokkos/scripts/trilinos-integration/blake_jenkins_run_script_pthread_intel b/lib/kokkos/scripts/trilinos-integration/blake_jenkins_run_script_pthread_intel
deleted file mode 100755
index df370509a7..0000000000
--- a/lib/kokkos/scripts/trilinos-integration/blake_jenkins_run_script_pthread_intel
+++ /dev/null
@@ -1,63 +0,0 @@
-#!/bin/bash -el
-ulimit -c 0
-module load devpack/20171203/openmpi/2.1.2/intel/18.1.163
-# Trilinos now requires cmake version >= 3.10.0
-module swap cmake/3.9.0 cmake/3.10.2
-
-KOKKOS_BRANCH=$1
-TRILINOS_UPDATE_BRANCH=$2
-TRILINOS_PRISTINE_BRANCH=$3
-
-if [ -z $KOKKOS_BRANCH ]
-then
-  KOKKOS_BRANCH=develop
-fi
-
-if [ -z $TRILINOS_UPDATE_BRANCH ]
-then
-  TRILINOS_UPDATE_BRANCH=develop
-fi
-
-if [ -z $TRILINOS_PRISTINE_BRANCH ]
-then
-  TRILINOS_PRISTINE_BRANCH=develop
-fi
-
-export OMP_NUM_THREADS=8
-export JENKINS_DO_CUDA=OFF
-export JENKINS_DO_OPENMP=OFF
-export JENKINS_DO_PTHREAD=ON
-export JENKINS_DO_SERIAL=OFF
-export JENKINS_DO_COMPLEX=OFF
-
-export JENKINS_ARCH=SKX
-export JENKINS_ARCH_CXX_FLAG="-xCORE-AVX512 -mkl"
-export JENKINS_ARCH_C_FLAG="-xCORE-AVX512 -mkl"
-export BLAS_LIBRARIES="-mkl;${MKLROOT}/lib/intel64/libmkl_intel_lp64.a;${MKLROOT}/lib/intel64/libmkl_intel_thread.a;${MKLROOT}/lib/intel64/libmkl_core.a"
-export LAPACK_LIBRARIES=${BLAS_LIBRARIES}
-
-export JENKINS_DO_TESTS=ON
-export JENKINS_DO_EXAMPLES=ON
-export JENKINS_DO_SHARED=ON
-
-export QUEUE=blake
-
-
-module load python
-
-
-export KOKKOS_PATH=${PWD}/kokkos
-
-#Already done:
-if [ ! -d "${KOKKOS_PATH}" ]; then
-  git clone https://github.com/kokkos/kokkos ${KOKKOS_PATH}
-fi
-
-cd ${KOKKOS_PATH}
-git checkout $KOKKOS_BRANCH
-git pull
-cd ..
-
-source ${KOKKOS_PATH}/scripts/trilinos-integration/prepare_trilinos_repos.sh $TRILINOS_UPDATE_BRANCH $TRILINOS_PRISTINE_BRANCH
-
-${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/run_repo_comparison_slurm ${TRILINOS_UPDATED_PATH} ${TRILINOS_PRISTINE_PATH} ${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/configure-testbeds-jenkins-all TestCompare ${QUEUE}
diff --git a/lib/kokkos/scripts/trilinos-integration/blake_jenkins_run_script_serial_intel b/lib/kokkos/scripts/trilinos-integration/blake_jenkins_run_script_serial_intel
deleted file mode 100755
index 04f1378cec..0000000000
--- a/lib/kokkos/scripts/trilinos-integration/blake_jenkins_run_script_serial_intel
+++ /dev/null
@@ -1,63 +0,0 @@
-#!/bin/bash -el
-ulimit -c 0
-module load devpack/20171203/openmpi/2.1.2/intel/18.1.163
-# Trilinos now requires cmake version >= 3.10.0
-module swap cmake/3.9.0 cmake/3.10.2
-
-KOKKOS_BRANCH=$1
-TRILINOS_UPDATE_BRANCH=$2
-TRILINOS_PRISTINE_BRANCH=$3
-
-if [ -z $KOKKOS_BRANCH ]
-then
-  KOKKOS_BRANCH=develop
-fi
-
-if [ -z $TRILINOS_UPDATE_BRANCH ]
-then
-  TRILINOS_UPDATE_BRANCH=develop
-fi
-
-if [ -z $TRILINOS_PRISTINE_BRANCH ]
-then
-  TRILINOS_PRISTINE_BRANCH=develop
-fi
-
-export OMP_NUM_THREADS=8
-export JENKINS_DO_CUDA=OFF
-export JENKINS_DO_OPENMP=OFF
-export JENKINS_DO_PTHREAD=OFF
-export JENKINS_DO_SERIAL=ON
-export JENKINS_DO_COMPLEX=ON
-
-export JENKINS_ARCH=SKX
-export JENKINS_ARCH_CXX_FLAG="-xCORE-AVX512 -mkl"
-export JENKINS_ARCH_C_FLAG="-xCORE-AVX512 -mkl"
-export BLAS_LIBRARIES="-mkl;${MKLROOT}/lib/intel64/libmkl_intel_lp64.a;${MKLROOT}/lib/intel64/libmkl_intel_thread.a;${MKLROOT}/lib/intel64/libmkl_core.a"
-export LAPACK_LIBRARIES=${BLAS_LIBRARIES}
-
-export JENKINS_DO_TESTS=ON
-export JENKINS_DO_EXAMPLES=ON
-export JENKINS_DO_SHARED=ON
-
-export QUEUE=blake
-
-
-module load python
-
-
-export KOKKOS_PATH=${PWD}/kokkos
-
-#Already done:
-if [ ! -d "${KOKKOS_PATH}" ]; then
-  git clone https://github.com/kokkos/kokkos ${KOKKOS_PATH}
-fi
-
-cd ${KOKKOS_PATH}
-git checkout $KOKKOS_BRANCH
-git pull
-cd ..
-
-source ${KOKKOS_PATH}/scripts/trilinos-integration/prepare_trilinos_repos.sh $TRILINOS_UPDATE_BRANCH $TRILINOS_PRISTINE_BRANCH
-
-${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/run_repo_comparison_slurm ${TRILINOS_UPDATED_PATH} ${TRILINOS_PRISTINE_PATH} ${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/configure-testbeds-jenkins-all TestCompare ${QUEUE}
diff --git a/lib/kokkos/scripts/trilinos-integration/checkin-test b/lib/kokkos/scripts/trilinos-integration/checkin-test
deleted file mode 100644
index ffb565fcbb..0000000000
--- a/lib/kokkos/scripts/trilinos-integration/checkin-test
+++ /dev/null
@@ -1,4 +0,0 @@
-module purge
-module load sems-env sems-gcc/4.9.3 sems-openmpi/1.10.1 sems-hdf5/1.8.12/parallel sems-netcdf/4.3.2/parallel sems-python/2.7.9 sems-zlib/1.2.8/base sems-cmake/3.5.2 sems-parmetis/4.0.3/64bit_parallel sems-scotch/6.0.3/nopthread_64bit_parallel sems-boost/1.63.0/base sems-yaml_cpp sems-superlu
-
-#Run Trilinos CheckinTest
diff --git a/lib/kokkos/scripts/trilinos-integration/prepare_trilinos_repos.sh b/lib/kokkos/scripts/trilinos-integration/prepare_trilinos_repos.sh
deleted file mode 100755
index 31b2ad21bd..0000000000
--- a/lib/kokkos/scripts/trilinos-integration/prepare_trilinos_repos.sh
+++ /dev/null
@@ -1,59 +0,0 @@
-#!/bin/bash -le
-
-TRILINOS_UPDATE_BRANCH=$1
-TRILINOS_PRISTINE_BRANCH=$2
-
-if [ -z $TRILINOS_UPDATE_BRANCH ]
-then
-  TRILINOS_UPDATE_BRANCH=develop
-fi
-
-if [ -z $TRILINOS_PRISTINE_BRANCH ]
-then
-  TRILINOS_PRISTINE_BRANCH=develop
-fi
-
-export TRILINOS_UPDATED_PATH=${PWD}/trilinos-update
-export TRILINOS_PRISTINE_PATH=${PWD}/trilinos-pristine
-
-#rm -rf ${KOKKOS_PATH}
-#rm -rf ${TRILINOS_UPDATED_PATH}
-#rm -rf ${TRILINOS_PRISTINE_PATH}
-
-#Already done:
-if [ ! -d "${TRILINOS_UPDATED_PATH}" ]; then
-  git clone https://github.com/trilinos/trilinos ${TRILINOS_UPDATED_PATH}
-fi
-if [ ! -d "${TRILINOS_PRISTINE_PATH}" ]; then
-  git clone https://github.com/trilinos/trilinos ${TRILINOS_PRISTINE_PATH}
-fi
-
-cd ${TRILINOS_UPDATED_PATH}
-git checkout $TRILINOS_UPDATE_BRANCH
-git reset --hard origin/$TRILINOS_UPDATE_BRANCH
-git pull
-cd ..
-
-python kokkos/scripts/snapshot.py ${KOKKOS_PATH} ${TRILINOS_UPDATED_PATH}/packages
-
-cd ${TRILINOS_UPDATED_PATH}
-echo ""
-echo ""
-echo "Trilinos State:"
-git log --pretty=oneline --since=7.days
-cd ..
-
-cd ${TRILINOS_PRISTINE_PATH}
-git status
-echo "Checkout $TRILINOS_PRISTINE_BRANCH"
-git checkout $TRILINOS_PRISTINE_BRANCH
-echo "Pull"
-git pull
-cd ..
-
-cd ${TRILINOS_PRISTINE_PATH}
-echo ""
-echo ""
-echo "Trilinos Pristine State:"
-git log --pretty=oneline --since=7.days
-cd ..
diff --git a/lib/kokkos/scripts/trilinos-integration/white_run_jenkins_script_cuda b/lib/kokkos/scripts/trilinos-integration/white_run_jenkins_script_cuda
deleted file mode 100755
index 98900c3c9b..0000000000
--- a/lib/kokkos/scripts/trilinos-integration/white_run_jenkins_script_cuda
+++ /dev/null
@@ -1,67 +0,0 @@
-#!/bin/bash -el
-ulimit -c 0
-
-KOKKOS_BRANCH=$1
-TRILINOS_UPDATE_BRANCH=$2
-TRILINOS_PRISTINE_BRANCH=$3
-
-if [ -z $KOKKOS_BRANCH ]
-then
-  KOKKOS_BRANCH=develop
-fi
-
-if [ -z $TRILINOS_UPDATE_BRANCH ]
-then
-  TRILINOS_UPDATE_BRANCH=develop
-fi
-
-if [ -z $TRILINOS_PRISTINE_BRANCH ]
-then
-  TRILINOS_PRISTINE_BRANCH=develop
-fi
-
-module load devpack/20180521/openmpi/2.1.2/gcc/7.2.0/cuda/9.2.88
-module swap openblas/0.2.20/gcc/7.2.0 netlib/3.8.0/gcc/7.2.0
-# Trilinos now requires cmake version >= 3.10.0
-module swap cmake/3.9.6 cmake/3.12.3
-export OMP_NUM_THREADS=8
-export JENKINS_DO_CUDA=ON
-export JENKINS_DO_OPENMP=OFF
-export JENKINS_DO_PTHREAD=OFF
-export JENKINS_DO_SERIAL=ON
-export JENKINS_DO_COMPLEX=OFF
-
-export JENKINS_ARCH="Power8,Kepler37"
-export JENKINS_ARCH_CXX_FLAG="-mcpu=power8 -arch=sm_37"
-export JENKINS_ARCH_C_FLAG="-mcpu=power8"
-export BLAS_LIBRARIES="${BLAS_ROOT}/lib/libblas.a;gfortran;gomp"
-export LAPACK_LIBRARIES="${LAPACK_ROOT}/lib/liblapack.a;gfortran;gomp"
-
-export JENKINS_DO_TESTS=ON
-export JENKINS_DO_EXAMPLES=ON
-
-export QUEUE=rhel7F
-
-module load python
-
-export KOKKOS_PATH=${PWD}/kokkos
-
-#Already done:
-if [ ! -d "${KOKKOS_PATH}" ]; then
-  git clone https://github.com/kokkos/kokkos ${KOKKOS_PATH}
-fi
-
-export OMPI_CXX=${KOKKOS_PATH}/bin/nvcc_wrapper
-
-cd ${KOKKOS_PATH}
-git checkout $KOKKOS_BRANCH
-git pull
-cd ..
-
-export CUDA_LAUNCH_BLOCKING=1
-export CUDA_MANAGED_FORCE_DEVICE_ALLOC=1
-
-source ${KOKKOS_PATH}/scripts/trilinos-integration/prepare_trilinos_repos.sh $TRILINOS_UPDATE_BRANCH $TRILINOS_PRISTINE_BRANCH
-
-${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/run_repo_comparison_lsf ${TRILINOS_UPDATED_PATH} ${TRILINOS_PRISTINE_PATH} ${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/configure-testbeds-jenkins-all TestCompare ${QUEUE}
-
diff --git a/lib/kokkos/scripts/trilinos-integration/white_run_jenkins_script_omp b/lib/kokkos/scripts/trilinos-integration/white_run_jenkins_script_omp
deleted file mode 100755
index 9c5244cd35..0000000000
--- a/lib/kokkos/scripts/trilinos-integration/white_run_jenkins_script_omp
+++ /dev/null
@@ -1,62 +0,0 @@
-#!/bin/bash -el
-ulimit -c 0
-
-KOKKOS_BRANCH=$1
-TRILINOS_UPDATE_BRANCH=$2
-TRILINOS_PRISTINE_BRANCH=$3
-
-if [ -z $KOKKOS_BRANCH ]
-then
-  KOKKOS_BRANCH=develop
-fi
-
-if [ -z $TRILINOS_UPDATE_BRANCH ]
-then
-  TRILINOS_UPDATE_BRANCH=develop
-fi
-
-if [ -z $TRILINOS_PRISTINE_BRANCH ]
-then
-  TRILINOS_PRISTINE_BRANCH=develop
-fi
-
-module load devpack/20180521/openmpi/2.1.2/gcc/7.2.0/cuda/9.2.88
-module swap openblas/0.2.20/gcc/7.2.0 netlib/3.8.0/gcc/7.2.0
-# Trilinos now requires cmake version >= 3.10.0
-module swap cmake/3.9.6 cmake/3.12.3
-export OMP_NUM_THREADS=8
-export JENKINS_DO_CUDA=OFF
-export JENKINS_DO_OPENMP=ON
-export JENKINS_DO_PTHREAD=OFF
-export JENKINS_DO_SERIAL=OFF
-export JENKINS_DO_COMPLEX=OFF
-
-export JENKINS_ARCH="Power8"
-export JENKINS_ARCH_CXX_FLAG="-mcpu=power8"
-export JENKINS_ARCH_C_FLAG="-mcpu=power8"
-export BLAS_LIBRARIES="${BLAS_ROOT}/lib/libblas.a;gfortran;gomp"
-export LAPACK_LIBRARIES="${LAPACK_ROOT}/lib/liblapack.a;gfortran;gomp"
-
-export JENKINS_DO_TESTS=ON
-export JENKINS_DO_EXAMPLES=ON
-
-export QUEUE=rhel7F
-
-module load python
-
-export KOKKOS_PATH=${PWD}/kokkos
-
-#Already done:
-if [ ! -d "${KOKKOS_PATH}" ]; then
-  git clone https://github.com/kokkos/kokkos ${KOKKOS_PATH}
-fi
-
-cd ${KOKKOS_PATH}
-git checkout $KOKKOS_BRANCH
-git pull
-cd ..
-
-source ${KOKKOS_PATH}/scripts/trilinos-integration/prepare_trilinos_repos.sh $TRILINOS_UPDATE_BRANCH $TRILINOS_PRISTINE_BRANCH
-
-${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/run_repo_comparison_lsf ${TRILINOS_UPDATED_PATH} ${TRILINOS_PRISTINE_PATH} ${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/configure-testbeds-jenkins-all TestCompare ${QUEUE}
-

From 5e3a705911e057e2188efca2512394e96a46cc04 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 28 Jun 2019 14:28:45 -0400
Subject: [PATCH 363/760] fix bug caused by a parameter shadowing a class
 variable

---
 src/thermo.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/thermo.cpp b/src/thermo.cpp
index f4ab7b0779..bba867d195 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -406,8 +406,9 @@ void Thermo::compute(int flag)
    call function to compute property
 ------------------------------------------------------------------------- */
 
-void Thermo::call_vfunc(int ifield)
+void Thermo::call_vfunc(int ifield_in)
 {
+  ifield = ifield_in;
   (this->*vfunc[ifield])();
 }
 

From a720aedabcbdcfb0a43cd405407954a8ce84769e Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Fri, 28 Jun 2019 20:54:10 -0400
Subject: [PATCH 364/760] Workaround to make formatting of code blocks
 consistent

---
 .../_themes/lammps_theme/static/css/theme.css       | 13 +++++++++++++
 1 file changed, 13 insertions(+)

diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css
index 58c5bec697..5e0d43b128 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css
@@ -5092,4 +5092,17 @@ span[id*='MathJax-Span'] {
   src: local("Roboto Slab Bold"), local("RobotoSlab-Bold"), url(../fonts/RobotoSlab-Bold.ttf) format("truetype");
 }
 
+.codeblock, pre.literal-block, .rst-content .literal-block, .rst-content pre.literal-block, div[class^='highlight'] {
+  font-size: 12px;
+  line-height: 1.5;
+  display: block;
+  overflow: auto;
+  color: #404040;
+  padding: 12px 12px;
+}
+
+.codeblock,div[class^='highlight'] {
+  padding: 0;
+}
+
 /*# sourceMappingURL=theme.css.map */

From 31cbccda85de0c04dff11eebe97eabc53b57a738 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 28 Jun 2019 21:38:19 -0400
Subject: [PATCH 365/760] continue cleaning up include file lists

---
 src/RIGID/fix_shake.cpp      | 4 +---
 src/dihedral_hybrid.cpp      | 3 +--
 src/dihedral_zero.cpp        | 3 ---
 src/displace_atoms.cpp       | 2 +-
 src/domain.cpp               | 4 ----
 src/domain.h                 | 2 +-
 src/dump.cpp                 | 2 --
 src/dump_atom.cpp            | 1 -
 src/dump_cfg.cpp             | 8 --------
 src/dump_custom.cpp          | 1 -
 src/dump_dcd.cpp             | 2 --
 src/dump_image.cpp           | 4 ++--
 src/dump_local.cpp           | 1 -
 src/dump_movie.cpp           | 3 ---
 src/dump_xyz.cpp             | 1 -
 src/error.cpp                | 1 -
 src/finish.cpp               | 4 ----
 src/fix.cpp                  | 1 -
 src/fix_adapt.cpp            | 2 --
 src/fix_addforce.cpp         | 1 +
 src/fix_ave_atom.cpp         | 1 -
 src/fix_ave_chunk.cpp        | 2 ++
 src/fix_ave_correlate.cpp    | 2 ++
 src/fix_ave_histo.cpp        | 3 ++-
 src/fix_ave_histo_weight.cpp | 8 +++-----
 src/fix_ave_time.cpp         | 2 ++
 src/fix_aveforce.cpp         | 1 -
 src/fix_balance.cpp          | 2 --
 src/fix_box_relax.cpp        | 1 -
 src/fix_deform.cpp           | 1 -
 src/fix_drag.cpp             | 2 +-
 src/fix_dt_reset.cpp         | 2 +-
 src/fix_external.cpp         | 2 --
 src/fix_gravity.cpp          | 3 +--
 src/fix_halt.cpp             | 3 +--
 src/fix_heat.cpp             | 2 +-
 src/fix_indent.cpp           | 3 +--
 src/fix_langevin.cpp         | 3 ---
 src/fix_lineforce.cpp        | 1 -
 src/fix_minimize.cpp         | 2 --
 src/fix_momentum.cpp         | 3 ++-
 src/fix_move.cpp             | 2 --
 src/fix_neigh_history.cpp    | 4 +---
 src/fix_neigh_history.h      | 1 -
 src/fix_nh.cpp               | 2 --
 src/fix_nh_sphere.cpp        | 2 +-
 src/fix_nve.cpp              | 1 -
 src/fix_nve_limit.cpp        | 3 +--
 src/fix_nve_noforce.cpp      | 1 -
 src/fix_nve_sphere.cpp       | 3 ---
 src/fix_nvt_sllod.cpp        | 1 -
 src/fix_planeforce.cpp       | 1 -
 src/fix_press_berendsen.cpp  | 2 --
 src/fix_print.cpp            | 2 +-
 src/fix_property_atom.cpp    | 2 --
 src/fix_read_restart.cpp     | 1 -
 src/fix_recenter.cpp         | 2 +-
 src/fix_respa.cpp            | 1 -
 src/fix_restrain.cpp         | 3 +--
 59 files changed, 32 insertions(+), 101 deletions(-)

diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 23ced2d0e7..5c202706af 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -13,11 +13,9 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
+#include <cctype>
 #include <cstring>
-#include <cstdio>
 #include "fix_shake.h"
-#include "fix_rattle.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
diff --git a/src/dihedral_hybrid.cpp b/src/dihedral_hybrid.cpp
index f3e4823d53..27fd7084bc 100644
--- a/src/dihedral_hybrid.cpp
+++ b/src/dihedral_hybrid.cpp
@@ -11,13 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
+#include <mpi.h>
 #include <cstring>
 #include <cctype>
 #include "dihedral_hybrid.h"
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/dihedral_zero.cpp b/src/dihedral_zero.cpp
index 8145d5f32d..0367477267 100644
--- a/src/dihedral_zero.cpp
+++ b/src/dihedral_zero.cpp
@@ -15,13 +15,10 @@
    Contributing author: Carsten Svaneborg (SDU)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "dihedral_zero.h"
 #include "atom.h"
 #include "force.h"
-#include "comm.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp
index 7b29b1d3d5..8bae173a1d 100644
--- a/src/displace_atoms.cpp
+++ b/src/displace_atoms.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdlib>
+#include <cmath>
 #include <cstring>
 #include "displace_atoms.h"
 #include "atom.h"
diff --git a/src/domain.cpp b/src/domain.cpp
index 74d7560c31..197eff514a 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -16,9 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdlib>
 #include <cstring>
-#include <cstdio>
 #include <cmath>
 #include "domain.h"
 #include "style_region.h"
@@ -37,13 +35,11 @@
 #include "output.h"
 #include "thermo.h"
 #include "universe.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define BIG   1.0e20
 #define SMALL 1.0e-4
diff --git a/src/domain.h b/src/domain.h
index e131d07a1b..a0bda8ae72 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -15,9 +15,9 @@
 #define LMP_DOMAIN_H
 
 #include <cmath>
-#include "pointers.h"
 #include <map>
 #include <string>
+#include "pointers.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/dump.cpp b/src/dump.cpp
index 8fa07a9cb2..b08a4de2ad 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -12,9 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdlib>
 #include <cstring>
-#include <cstdio>
 #include "dump.h"
 #include "atom.h"
 #include "irregular.h"
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index 74583f4013..c95256ac21 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -16,7 +16,6 @@
 #include "domain.h"
 #include "atom.h"
 #include "update.h"
-#include "group.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/dump_cfg.cpp b/src/dump_cfg.cpp
index ddd662c8a6..eb5329e0d1 100644
--- a/src/dump_cfg.cpp
+++ b/src/dump_cfg.cpp
@@ -16,18 +16,10 @@
         Memory efficiency improved by Ray Shan (Sandia)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "dump_cfg.h"
 #include "atom.h"
 #include "domain.h"
-#include "comm.h"
-#include "modify.h"
-#include "compute.h"
-#include "input.h"
-#include "fix.h"
-#include "variable.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 17ad4b89ef..75e4e42bcd 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include "dump_custom.h"
diff --git a/src/dump_dcd.cpp b/src/dump_dcd.cpp
index 384e9089c0..ce669fecfd 100644
--- a/src/dump_dcd.cpp
+++ b/src/dump_dcd.cpp
@@ -17,8 +17,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cmath>
-#include <inttypes.h> // <cinttypes> requires C++-11
-#include <cstdio>
 #include <ctime>
 #include <cstring>
 #include "dump_dcd.h"
diff --git a/src/dump_image.cpp b/src/dump_image.cpp
index 0d63d2e4cb..0b4ca43879 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -11,20 +11,20 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cctype>
-#include <cstdlib>
 #include <cstring>
 #include "dump_image.h"
 #include "image.h"
 #include "atom.h"
+#include "atom_vec.h"
 #include "atom_vec_line.h"
 #include "atom_vec_tri.h"
 #include "atom_vec_body.h"
 #include "body.h"
 #include "molecule.h"
 #include "domain.h"
-#include "group.h"
 #include "force.h"
 #include "comm.h"
 #include "modify.h"
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index 8dc0554690..f99b7ac06c 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -15,7 +15,6 @@
 #include <cstring>
 #include <cstdlib>
 #include "dump_local.h"
-#include "atom.h"
 #include "modify.h"
 #include "fix.h"
 #include "compute.h"
diff --git a/src/dump_movie.cpp b/src/dump_movie.cpp
index 59dfdc3d6e..37d8a37f4d 100644
--- a/src/dump_movie.cpp
+++ b/src/dump_movie.cpp
@@ -15,13 +15,10 @@
    Contributing author:  Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "dump_movie.h"
 #include "comm.h"
 #include "force.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp
index fd52671d81..4d50cfc2c8 100644
--- a/src/dump_xyz.cpp
+++ b/src/dump_xyz.cpp
@@ -14,7 +14,6 @@
 #include <cstring>
 #include "dump_xyz.h"
 #include "atom.h"
-#include "group.h"
 #include "error.h"
 #include "memory.h"
 #include "update.h"
diff --git a/src/error.cpp b/src/error.cpp
index cc80dcb4d8..8970145b7c 100644
--- a/src/error.cpp
+++ b/src/error.cpp
@@ -16,7 +16,6 @@
 #include <cstring>
 #include "error.h"
 #include "universe.h"
-#include "update.h"
 #include "output.h"
 #include "input.h"
 
diff --git a/src/finish.cpp b/src/finish.cpp
index 1baa6d6fda..77c959b945 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -15,12 +15,10 @@
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include <cstdio>
 #include "finish.h"
 #include "timer.h"
 #include "universe.h"
 #include "accelerator_kokkos.h"
-#include "accelerator_omp.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
@@ -32,10 +30,8 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "output.h"
 #include "memory.h"
 #include "error.h"
-#include "utils.h"
 
 #ifdef LMP_USER_OMP
 #include "modify.h"
diff --git a/src/fix.cpp b/src/fix.cpp
index 634bc2393d..1913ed483e 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -17,7 +17,6 @@
 #include "atom.h"
 #include "group.h"
 #include "force.h"
-#include "comm.h"
 #include "atom_masks.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index 9a5b528747..7ac6128558 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_adapt.h"
 #include "atom.h"
 #include "bond.h"
diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp
index d66457a1f1..e29c4ffe9f 100644
--- a/src/fix_addforce.cpp
+++ b/src/fix_addforce.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include <cstdlib>
 #include "fix_addforce.h"
diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp
index c8cbad75c9..e6566632de 100644
--- a/src/fix_ave_atom.cpp
+++ b/src/fix_ave_atom.cpp
@@ -15,7 +15,6 @@
 #include <cstring>
 #include "fix_ave_atom.h"
 #include "atom.h"
-#include "domain.h"
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 7aed4dcbe7..1533d1fa4f 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -11,6 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cstdio>    // IWYU pragma: keep
 #include <cstdlib>
 #include <cstring>
 #include <unistd.h>
diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp
index 5c95f20ec2..555c1ac026 100644
--- a/src/fix_ave_correlate.cpp
+++ b/src/fix_ave_correlate.cpp
@@ -17,6 +17,8 @@
      Reese Jones (Sandia)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cstdio>    // IWYU pragma: keep
 #include <cstdlib>
 #include <cstring>
 #include <unistd.h>
diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp
index 87da5222f0..29fdc21c74 100644
--- a/src/fix_ave_histo.cpp
+++ b/src/fix_ave_histo.cpp
@@ -11,6 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cstdio>    // IWYU pragma: keep
 #include <cstdlib>
 #include <cstring>
 #include <unistd.h>
@@ -19,7 +21,6 @@
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
-#include "group.h"
 #include "input.h"
 #include "variable.h"
 #include "memory.h"
diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp
index c78f4fa1e3..5eeb074472 100644
--- a/src/fix_ave_histo_weight.cpp
+++ b/src/fix_ave_histo_weight.cpp
@@ -14,21 +14,19 @@
 /* ----------------------------------------------------------------------
    Contributing author: Shawn Coleman (ARL)
 ------------------------------------------------------------------------- */
-
-#include <cstdlib>
-#include <cstring>
+#include <mpi.h>
+#include <cstdio>    // IWYU pragma: keep
 #include <unistd.h>
+#include "fix.h"
 #include "fix_ave_histo_weight.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
-#include "group.h"
 #include "input.h"
 #include "variable.h"
 #include "memory.h"
 #include "error.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index 50654b6561..4820215f46 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -15,6 +15,8 @@
    Contributing author: Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cstdio>    // IWYU pragma: keep
 #include <cstdlib>
 #include <cstring>
 #include <unistd.h>
diff --git a/src/fix_aveforce.cpp b/src/fix_aveforce.cpp
index 1c87ba5785..4791a8b022 100644
--- a/src/fix_aveforce.cpp
+++ b/src/fix_aveforce.cpp
@@ -13,7 +13,6 @@
 
 #include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include "fix_aveforce.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp
index ddaf42b49d..f9c32e8df0 100644
--- a/src/fix_balance.cpp
+++ b/src/fix_balance.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include "fix_balance.h"
 #include "balance.h"
 #include "update.h"
@@ -26,7 +25,6 @@
 #include "modify.h"
 #include "fix_store.h"
 #include "rcb.h"
-#include "timer.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp
index a315330d14..c73c0ade88 100644
--- a/src/fix_box_relax.cpp
+++ b/src/fix_box_relax.cpp
@@ -17,7 +17,6 @@
 
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_box_relax.h"
 #include "atom.h"
 #include "domain.h"
diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp
index 909ead3e2a..96d7580c39 100644
--- a/src/fix_deform.cpp
+++ b/src/fix_deform.cpp
@@ -16,7 +16,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_deform.h"
 #include "atom.h"
diff --git a/src/fix_drag.cpp b/src/fix_drag.cpp
index e4cf12d1ff..006d1c46d0 100644
--- a/src/fix_drag.cpp
+++ b/src/fix_drag.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_drag.h"
 #include "atom.h"
diff --git a/src/fix_dt_reset.cpp b/src/fix_dt_reset.cpp
index 7566094b48..4e6195c4fa 100644
--- a/src/fix_dt_reset.cpp
+++ b/src/fix_dt_reset.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_dt_reset.h"
 #include "atom.h"
diff --git a/src/fix_external.cpp b/src/fix_external.cpp
index b1ffa65e49..2c926e26b5 100644
--- a/src/fix_external.cpp
+++ b/src/fix_external.cpp
@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
 #include <cstring>
-#include <cstdlib>
 #include "fix_external.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp
index bc10eb2807..8508a92cc4 100644
--- a/src/fix_gravity.cpp
+++ b/src/fix_gravity.cpp
@@ -11,9 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "fix_gravity.h"
 #include "atom.h"
diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp
index 5fda4c30d6..133494fb8e 100644
--- a/src/fix_halt.cpp
+++ b/src/fix_halt.cpp
@@ -11,13 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_halt.h"
 #include "update.h"
 #include "force.h"
-#include "update.h"
 #include "input.h"
 #include "variable.h"
 #include "atom.h"
diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp
index f34845785c..f78a9c0860 100644
--- a/src/fix_heat.cpp
+++ b/src/fix_heat.cpp
@@ -15,8 +15,8 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_heat.h"
 #include "atom.h"
diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp
index b8e07dfd53..6a42cadefd 100644
--- a/src/fix_indent.cpp
+++ b/src/fix_indent.cpp
@@ -15,9 +15,9 @@
    Contributing author: Ravi Agrawal (Northwestern U)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_indent.h"
 #include "atom.h"
 #include "input.h"
@@ -26,7 +26,6 @@
 #include "lattice.h"
 #include "update.h"
 #include "modify.h"
-#include "output.h"
 #include "respa.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 36ea47daf6..0f48562048 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -19,7 +19,6 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_langevin.h"
 #include "math_extra.h"
 #include "atom.h"
@@ -28,8 +27,6 @@
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
-#include "domain.h"
-#include "region.h"
 #include "respa.h"
 #include "comm.h"
 #include "input.h"
diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp
index aea1a2a25b..61c6341aa6 100644
--- a/src/fix_lineforce.cpp
+++ b/src/fix_lineforce.cpp
@@ -13,7 +13,6 @@
 
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_lineforce.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/fix_minimize.cpp b/src/fix_minimize.cpp
index fa39643a1b..df2dfb02a7 100644
--- a/src/fix_minimize.cpp
+++ b/src/fix_minimize.cpp
@@ -11,12 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "fix_minimize.h"
 #include "atom.h"
 #include "domain.h"
 #include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/fix_momentum.cpp b/src/fix_momentum.cpp
index 680251e670..bf94a94362 100644
--- a/src/fix_momentum.cpp
+++ b/src/fix_momentum.cpp
@@ -11,7 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
+#include <mpi.h>
+#include <cmath>
 #include <cstring>
 #include "fix_momentum.h"
 #include "atom.h"
diff --git a/src/fix_move.cpp b/src/fix_move.cpp
index 0a5f506ab2..646f943ef9 100644
--- a/src/fix_move.cpp
+++ b/src/fix_move.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_move.h"
 #include "atom.h"
-#include "group.h"
 #include "update.h"
 #include "modify.h"
 #include "force.h"
diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp
index 207c409596..ca593f29df 100644
--- a/src/fix_neigh_history.cpp
+++ b/src/fix_neigh_history.cpp
@@ -13,16 +13,14 @@
 
 #include <mpi.h>
 #include <cstring>
-#include <cstdio>
 #include "fix_neigh_history.h"
+#include "my_page.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "force.h"
 #include "pair.h"
-#include "update.h"
-#include "modify.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/fix_neigh_history.h b/src/fix_neigh_history.h
index 601e8a55a2..51d03f5b12 100644
--- a/src/fix_neigh_history.h
+++ b/src/fix_neigh_history.h
@@ -21,7 +21,6 @@ FixStyle(NEIGH_HISTORY,FixNeighHistory)
 #define LMP_FIX_NEIGH_HISTORY_H
 
 #include "fix.h"
-#include "my_page.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index deca0ad83d..3ffdff54cf 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -16,10 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_nh.h"
-#include "math_extra.h"
 #include "atom.h"
 #include "force.h"
 #include "group.h"
diff --git a/src/fix_nh_sphere.cpp b/src/fix_nh_sphere.cpp
index f176493242..0f1024700a 100644
--- a/src/fix_nh_sphere.cpp
+++ b/src/fix_nh_sphere.cpp
@@ -16,10 +16,10 @@
 ------------------------------------------------------------------------- */
 
 #include <cmath>
+#include <cstring>
 #include "fix_nh_sphere.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "group.h"
 #include "error.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp
index 959483230e..3396f3ca47 100644
--- a/src/fix_nve.cpp
+++ b/src/fix_nve.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
 #include <cstring>
 #include "fix_nve.h"
 #include "atom.h"
diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp
index 68ff0665a1..49bed2e3dd 100644
--- a/src/fix_nve_limit.cpp
+++ b/src/fix_nve_limit.cpp
@@ -11,9 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "fix_nve_limit.h"
 #include "atom.h"
diff --git a/src/fix_nve_noforce.cpp b/src/fix_nve_noforce.cpp
index d4fca9e676..7b61aac18e 100644
--- a/src/fix_nve_noforce.cpp
+++ b/src/fix_nve_noforce.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
 #include <cstring>
 #include "fix_nve_noforce.h"
 #include "atom.h"
diff --git a/src/fix_nve_sphere.cpp b/src/fix_nve_sphere.cpp
index 0bee8b8685..94e8aa88ac 100644
--- a/src/fix_nve_sphere.cpp
+++ b/src/fix_nve_sphere.cpp
@@ -12,14 +12,11 @@
 ------------------------------------------------------------------------- */
 
 #include <cmath>
-#include <cstdio>
 #include <cstring>
 #include "fix_nve_sphere.h"
 #include "atom.h"
 #include "domain.h"
 #include "atom_vec.h"
-#include "update.h"
-#include "respa.h"
 #include "force.h"
 #include "error.h"
 #include "math_vector.h"
diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp
index c7d23364a7..16e2fb1d3d 100644
--- a/src/fix_nvt_sllod.cpp
+++ b/src/fix_nvt_sllod.cpp
@@ -15,7 +15,6 @@
    Contributing author: Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include <cstring>
 #include "fix_nvt_sllod.h"
 #include "math_extra.h"
diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp
index 45dc782fcf..a83d00a506 100644
--- a/src/fix_planeforce.cpp
+++ b/src/fix_planeforce.cpp
@@ -13,7 +13,6 @@
 
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_planeforce.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp
index 95db004436..ad3e3d1e1c 100644
--- a/src/fix_press_berendsen.cpp
+++ b/src/fix_press_berendsen.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_press_berendsen.h"
 #include "atom.h"
@@ -23,7 +22,6 @@
 #include "compute.h"
 #include "kspace.h"
 #include "update.h"
-#include "respa.h"
 #include "domain.h"
 #include "error.h"
 
diff --git a/src/fix_print.cpp b/src/fix_print.cpp
index f6db88114a..da2e2b54f3 100644
--- a/src/fix_print.cpp
+++ b/src/fix_print.cpp
@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "fix_print.h"
 #include "update.h"
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index c89419f850..62c3ec985b 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -19,8 +19,6 @@
 #include "memory.h"
 #include "error.h"
 
-#include "update.h"
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
diff --git a/src/fix_read_restart.cpp b/src/fix_read_restart.cpp
index 3c3178f4af..afedf9c12c 100644
--- a/src/fix_read_restart.cpp
+++ b/src/fix_read_restart.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "fix_read_restart.h"
 #include "atom.h"
 #include "memory.h"
diff --git a/src/fix_recenter.cpp b/src/fix_recenter.cpp
index 75b383d67a..cd50d7dc34 100644
--- a/src/fix_recenter.cpp
+++ b/src/fix_recenter.cpp
@@ -15,7 +15,7 @@
    Contributing author: Naveen Michaud-Agrawal (Johns Hopkins U)
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
+#include <cmath>
 #include <cstring>
 #include "fix_recenter.h"
 #include "atom.h"
diff --git a/src/fix_respa.cpp b/src/fix_respa.cpp
index 64461ba7ca..ea2eb5050a 100644
--- a/src/fix_respa.cpp
+++ b/src/fix_respa.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include <cstring>
 #include "fix_respa.h"
 #include "atom.h"
diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp
index 08485d65b3..3b9980d567 100644
--- a/src/fix_restrain.cpp
+++ b/src/fix_restrain.cpp
@@ -16,9 +16,9 @@
      support for bond and angle restraints by Andres Jaramillo-Botero (Caltech)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_restrain.h"
 #include "atom.h"
 #include "force.h"
@@ -26,7 +26,6 @@
 #include "domain.h"
 #include "comm.h"
 #include "respa.h"
-#include "input.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"

From 96744c49338448068b16c1fe24ad2557460b13b1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 29 Jun 2019 21:30:23 -0400
Subject: [PATCH 366/760] more include file cleanup

---
 src/BODY/body_nparticle.cpp          |  1 +
 src/BODY/body_rounded_polygon.cpp    |  1 +
 src/BODY/body_rounded_polyhedron.cpp |  1 +
 src/fix_setforce.cpp                 |  2 +-
 src/fix_spring.cpp                   |  2 --
 src/fix_spring_chunk.cpp             |  2 --
 src/fix_spring_rg.cpp                |  2 --
 src/fix_spring_self.cpp              |  2 +-
 src/fix_store.cpp                    |  1 -
 src/fix_store_force.cpp              |  1 -
 src/fix_temp_berendsen.cpp           |  1 -
 src/fix_temp_csld.cpp                |  1 -
 src/fix_temp_csvr.cpp                |  3 +--
 src/fix_temp_rescale.cpp             |  3 ---
 src/fix_tmd.cpp                      |  1 -
 src/fix_vector.cpp                   |  1 -
 src/fix_viscous.cpp                  |  2 --
 src/fix_wall.cpp                     |  4 +---
 src/fix_wall_harmonic.cpp            |  1 -
 src/fix_wall_reflect.cpp             |  1 -
 src/fix_wall_region.cpp              |  5 +----
 src/force.cpp                        |  3 ---
 src/group.cpp                        |  3 +--
 src/hashlittle.cpp                   |  1 -
 src/image.cpp                        |  3 +--
 src/imbalance.h                      |  2 +-
 src/imbalance_var.cpp                |  4 +---
 src/improper.cpp                     |  1 -
 src/improper_hybrid.cpp              |  3 +--
 src/improper_zero.cpp                |  3 ---
 src/info.cpp                         | 12 ++++++------
 src/input.cpp                        |  5 -----
 src/integrate.cpp                    |  1 -
 src/irregular.cpp                    |  1 -
 src/irregular.h                      |  1 +
 src/kspace.cpp                       |  2 ++
 src/kspace.h                         |  1 +
 src/lammps.cpp                       |  1 -
 src/library.cpp                      |  4 +---
 src/library.h                        |  2 ++
 src/math_extra.h                     |  3 ---
 src/memory.cpp                       |  2 --
 src/memory.h                         |  1 -
 src/min.cpp                          |  2 +-
 src/min_cg.cpp                       |  2 --
 src/min_fire.cpp                     |  2 +-
 src/min_hftn.cpp                     |  1 +
 src/min_linesearch.cpp               |  7 ++-----
 src/min_quickmin.cpp                 |  1 -
 src/min_sd.cpp                       |  2 --
 src/minimize.cpp                     |  1 -
 src/modify.cpp                       |  1 -
 src/molecule.cpp                     |  6 +++---
 src/nbin.cpp                         |  2 +-
 src/neigh_list.cpp                   |  4 +---
 src/neigh_list.h                     |  1 -
 src/neighbor.cpp                     |  3 ---
 src/neighbor.h                       |  1 -
 src/npair_copy.cpp                   |  7 -------
 src/npair_full_bin.cpp               |  1 -
 src/npair_full_bin_atomonly.cpp      |  2 --
 src/procmap.cpp                      |  1 +
 62 files changed, 37 insertions(+), 107 deletions(-)

diff --git a/src/BODY/body_nparticle.cpp b/src/BODY/body_nparticle.cpp
index 21070107f5..b2d9dbaca3 100644
--- a/src/BODY/body_nparticle.cpp
+++ b/src/BODY/body_nparticle.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <cstring>
 #include <cstdlib>
 #include "body_nparticle.h"
 #include "my_pool_chunk.h"
diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp
index f7741ada88..6e1e49319e 100644
--- a/src/BODY/body_rounded_polygon.cpp
+++ b/src/BODY/body_rounded_polygon.cpp
@@ -15,6 +15,7 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include <cstring>
 #include <cstdlib>
 #include "body_rounded_polygon.h"
 #include "my_pool_chunk.h"
diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp
index 34d918f1f6..4b5208c397 100644
--- a/src/BODY/body_rounded_polyhedron.cpp
+++ b/src/BODY/body_rounded_polyhedron.cpp
@@ -15,6 +15,7 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include <cstring>
 #include <cstdlib>
 #include "body_rounded_polyhedron.h"
 #include "my_pool_chunk.h"
diff --git a/src/fix_setforce.cpp b/src/fix_setforce.cpp
index fc8b7aeb59..f01008dc10 100644
--- a/src/fix_setforce.cpp
+++ b/src/fix_setforce.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include "fix_setforce.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp
index 328a0eeafd..c87cec2766 100644
--- a/src/fix_spring.cpp
+++ b/src/fix_spring.cpp
@@ -16,13 +16,11 @@
 ------------------------------------------------------------------------- */
 
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_spring.h"
 #include "atom.h"
 #include "update.h"
 #include "respa.h"
-#include "domain.h"
 #include "force.h"
 #include "group.h"
 #include "error.h"
diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp
index 5b5d95b111..f6ebadde94 100644
--- a/src/fix_spring_chunk.cpp
+++ b/src/fix_spring_chunk.cpp
@@ -12,14 +12,12 @@
 ------------------------------------------------------------------------- */
 
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_spring_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
 #include "respa.h"
-#include "domain.h"
 #include "modify.h"
 #include "compute_chunk_atom.h"
 #include "compute_com_chunk.h"
diff --git a/src/fix_spring_rg.cpp b/src/fix_spring_rg.cpp
index 28c8969006..1d5b87c599 100644
--- a/src/fix_spring_rg.cpp
+++ b/src/fix_spring_rg.cpp
@@ -16,8 +16,6 @@
                         Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_spring_rg.h"
 #include "atom.h"
diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp
index 670883af41..a5aa600229 100644
--- a/src/fix_spring_self.cpp
+++ b/src/fix_spring_self.cpp
@@ -15,7 +15,7 @@
    Contributing author: Naveen Michaud-Agrawal (Johns Hopkins University)
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "fix_spring_self.h"
 #include "atom.h"
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index 9db65d0987..a370632489 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include <cstring>
 #include "fix_store.h"
 #include "atom.h"
diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp
index a841714098..8afd985615 100644
--- a/src/fix_store_force.cpp
+++ b/src/fix_store_force.cpp
@@ -15,7 +15,6 @@
 #include "fix_store_force.h"
 #include "atom.h"
 #include "update.h"
-#include "group.h"
 #include "respa.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp
index 55518015c4..b4dd65b0c5 100644
--- a/src/fix_temp_berendsen.cpp
+++ b/src/fix_temp_berendsen.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_temp_berendsen.h"
 #include "atom.h"
diff --git a/src/fix_temp_csld.cpp b/src/fix_temp_csld.cpp
index 7bdf776355..57f7104c61 100644
--- a/src/fix_temp_csld.cpp
+++ b/src/fix_temp_csld.cpp
@@ -16,7 +16,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_temp_csld.h"
 #include "atom.h"
diff --git a/src/fix_temp_csvr.cpp b/src/fix_temp_csvr.cpp
index 495a155113..9f8135ffc8 100644
--- a/src/fix_temp_csvr.cpp
+++ b/src/fix_temp_csvr.cpp
@@ -16,13 +16,12 @@
    Based on code by Paolo Raiteri (Curtin U) and Giovanni Bussi (SISSA)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_temp_csvr.h"
 #include "atom.h"
 #include "force.h"
-#include "memory.h"
 #include "comm.h"
 #include "input.h"
 #include "variable.h"
diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp
index 11dfa6a5fc..378997c0c4 100644
--- a/src/fix_temp_rescale.cpp
+++ b/src/fix_temp_rescale.cpp
@@ -12,15 +12,12 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_temp_rescale.h"
 #include "atom.h"
 #include "force.h"
 #include "group.h"
 #include "update.h"
-#include "domain.h"
-#include "region.h"
 #include "comm.h"
 #include "input.h"
 #include "variable.h"
diff --git a/src/fix_tmd.cpp b/src/fix_tmd.cpp
index 4cbb244bc0..a0425db36c 100644
--- a/src/fix_tmd.cpp
+++ b/src/fix_tmd.cpp
@@ -18,7 +18,6 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_tmd.h"
 #include "atom.h"
diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp
index 5657e59ab0..b7be472be6 100644
--- a/src/fix_vector.cpp
+++ b/src/fix_vector.cpp
@@ -18,7 +18,6 @@
 #include "force.h"
 #include "modify.h"
 #include "compute.h"
-#include "group.h"
 #include "input.h"
 #include "variable.h"
 #include "memory.h"
diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp
index e845142322..cc60b1bda4 100644
--- a/src/fix_viscous.cpp
+++ b/src/fix_viscous.cpp
@@ -11,8 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_viscous.h"
 #include "atom.h"
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index e84d01191d..1046efc2df 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -11,11 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "fix_wall.h"
-#include "atom.h"
 #include "input.h"
 #include "variable.h"
 #include "domain.h"
diff --git a/src/fix_wall_harmonic.cpp b/src/fix_wall_harmonic.cpp
index 4dc067178a..6c6d5ec402 100644
--- a/src/fix_wall_harmonic.cpp
+++ b/src/fix_wall_harmonic.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "fix_wall_harmonic.h"
 #include "atom.h"
 #include "error.h"
diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp
index 8acba72035..edf5c40a5f 100644
--- a/src/fix_wall_reflect.cpp
+++ b/src/fix_wall_reflect.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include <cstring>
 #include "fix_wall_reflect.h"
 #include "atom.h"
diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp
index ff147d7446..cb1c3c2ab2 100644
--- a/src/fix_wall_region.cpp
+++ b/src/fix_wall_region.cpp
@@ -11,18 +11,15 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_wall_region.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "domain.h"
 #include "region.h"
 #include "force.h"
-#include "lattice.h"
 #include "update.h"
-#include "output.h"
 #include "respa.h"
 #include "error.h"
 #include "math_const.h"
diff --git a/src/force.cpp b/src/force.cpp
index 2648358932..e4939a10e8 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -21,7 +21,6 @@
 #include "style_improper.h"
 #include "style_pair.h"
 #include "style_kspace.h"
-#include "atom.h"
 #include "comm.h"
 #include "pair.h"
 #include "pair_hybrid.h"
@@ -32,8 +31,6 @@
 #include "dihedral.h"
 #include "improper.h"
 #include "kspace.h"
-#include "group.h"
-#include "memory.h"
 #include "error.h"
 #include "utils.h"
 
diff --git a/src/group.cpp b/src/group.cpp
index 256bab7778..a37d209947 100644
--- a/src/group.cpp
+++ b/src/group.cpp
@@ -13,9 +13,8 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstring>
-#include <cstdlib>
+#include <utility>
 #include "group.h"
 #include "domain.h"
 #include "atom.h"
diff --git a/src/hashlittle.cpp b/src/hashlittle.cpp
index 42109abd24..e9340a7e55 100644
--- a/src/hashlittle.cpp
+++ b/src/hashlittle.cpp
@@ -2,7 +2,6 @@
 // from lookup3.c, by Bob Jenkins, May 2006, Public Domain
 // bob_jenkins@burtleburtle.net
 
-#include <cmath>
 #include <cstddef>
 #include <stdint.h>
 
diff --git a/src/image.cpp b/src/image.cpp
index 3df167bbf6..ccd6d98d87 100644
--- a/src/image.cpp
+++ b/src/image.cpp
@@ -18,7 +18,6 @@
 #include <mpi.h>
 #include <cmath>
 #include <cctype>
-#include <cstdlib>
 #include <cstring>
 #include "image.h"
 #include "math_extra.h"
@@ -29,7 +28,7 @@
 #include "memory.h"
 
 #ifdef LAMMPS_JPEG
-#include "jpeglib.h"
+#include <jpeglib.h>
 #endif
 
 #ifdef LAMMPS_PNG
diff --git a/src/imbalance.h b/src/imbalance.h
index 5f43c2e51d..0cc4ac844e 100644
--- a/src/imbalance.h
+++ b/src/imbalance.h
@@ -14,7 +14,7 @@
 #ifndef LMP_IMBALANCE_H
 #define LMP_IMBALANCE_H
 
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
diff --git a/src/imbalance_var.cpp b/src/imbalance_var.cpp
index e089b1df0c..ba17c06866 100644
--- a/src/imbalance_var.cpp
+++ b/src/imbalance_var.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "imbalance_var.h"
 #include "atom.h"
@@ -20,9 +21,6 @@
 #include "memory.h"
 #include "error.h"
 
-// DEBUG
-#include "update.h"
-
 using namespace LAMMPS_NS;
 
 /* -------------------------------------------------------------------- */
diff --git a/src/improper.cpp b/src/improper.cpp
index 17e2df4e59..eefe3222ee 100644
--- a/src/improper.cpp
+++ b/src/improper.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "improper.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/improper_hybrid.cpp b/src/improper_hybrid.cpp
index 5fdcb42a96..af1382d3eb 100644
--- a/src/improper_hybrid.cpp
+++ b/src/improper_hybrid.cpp
@@ -11,13 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
+#include <mpi.h>
 #include <cstring>
 #include <cctype>
 #include "improper_hybrid.h"
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/improper_zero.cpp b/src/improper_zero.cpp
index 747dd57919..3f36954a0a 100644
--- a/src/improper_zero.cpp
+++ b/src/improper_zero.cpp
@@ -15,13 +15,10 @@
    Contributing author: Carsten Svaneborg (SDU)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "improper_zero.h"
 #include "atom.h"
 #include "force.h"
-#include "comm.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/info.cpp b/src/info.cpp
index 25b9879408..bb2d3c4b45 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -16,7 +16,13 @@
                           Richard Berger (Temple U)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cmath>
 #include <cstring>
+#include <cctype>
+#include <ctime>
+#include <map>
+#include <string>
 #include "info.h"
 #include "accelerator_kokkos.h"
 #include "atom.h"
@@ -44,18 +50,12 @@
 #include "error.h"
 #include "utils.h"
 
-#include <ctime>
-#include <map>
-#include <string>
-#include <algorithm>
-
 #ifdef _WIN32
 #define PSAPI_VERSION 1
 #include <windows.h>
 #include <stdint.h> // <cstdint> requires C++-11
 #include <psapi.h>
 #else
-#include <sys/time.h>
 #include <sys/resource.h>
 #include <sys/utsname.h>
 #endif
diff --git a/src/input.cpp b/src/input.cpp
index 9e0ad78d9e..cbad1d78bf 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <errno.h>
@@ -52,10 +51,6 @@
 #include "memory.h"
 #include "utils.h"
 
-#ifdef _OPENMP
-#include <omp.h>
-#endif
-
 #ifdef _WIN32
 #include <direct.h>
 #endif
diff --git a/src/integrate.cpp b/src/integrate.cpp
index d6b27e042d..545de849d5 100644
--- a/src/integrate.cpp
+++ b/src/integrate.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "integrate.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/irregular.cpp b/src/irregular.cpp
index 1865f9cbf6..2040d12d0b 100644
--- a/src/irregular.cpp
+++ b/src/irregular.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstdlib>
 #include <cstring>
 #include "irregular.h"
 #include "atom.h"
diff --git a/src/irregular.h b/src/irregular.h
index d56bcb253d..3fdfe20b36 100644
--- a/src/irregular.h
+++ b/src/irregular.h
@@ -14,6 +14,7 @@
 #ifndef LMP_IRREGULAR_H
 #define LMP_IRREGULAR_H
 
+#include <mpi.h>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/kspace.cpp b/src/kspace.cpp
index 643cf22113..b51191857d 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -11,6 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include "kspace.h"
diff --git a/src/kspace.h b/src/kspace.h
index 69f4ccb433..83ce19cd87 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -14,6 +14,7 @@
 #ifndef LMP_KSPACE_H
 #define LMP_KSPACE_H
 
+#include <mpi.h>
 #include "pointers.h"
 
 #ifdef FFT_SINGLE
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 83a2f057ee..b73d9f1968 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -48,7 +48,6 @@
 #include "output.h"
 #include "citeme.h"
 #include "accelerator_kokkos.h"
-#include "accelerator_omp.h"
 #include "timer.h"
 #include "lmppython.h"
 #include "version.h"
diff --git a/src/library.cpp b/src/library.cpp
index a653b83adb..033b814865 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -15,13 +15,11 @@
 // customize by adding new LAMMPS-specific functions
 
 #include <mpi.h>
+#include <cctype>
 #include <cstring>
 #include <cstdlib>
 #include "library.h"
-#include "lmptype.h"
-#include "lammps.h"
 #include "universe.h"
-#include "input.h"
 #include "atom_vec.h"
 #include "atom.h"
 #include "domain.h"
diff --git a/src/library.h b/src/library.h
index f6f8d9d75c..8b03bb3621 100644
--- a/src/library.h
+++ b/src/library.h
@@ -17,7 +17,9 @@
 */
 
 #include <mpi.h>
+#ifdef LAMMPS_BIGBIG
 #include <inttypes.h>  /* for int64_t */
+#endif
 
 /* ifdefs allow this file to be included in a C program */
 
diff --git a/src/math_extra.h b/src/math_extra.h
index 85f57224cf..09b135c641 100644
--- a/src/math_extra.h
+++ b/src/math_extra.h
@@ -19,9 +19,6 @@
 #define LMP_MATH_EXTRA_H
 
 #include <cmath>
-#include <cstdio>
-#include <cstring>
-#include "error.h"
 
 namespace MathExtra {
 
diff --git a/src/memory.cpp b/src/memory.cpp
index b2f8a95b17..ca7fd3ea7f 100644
--- a/src/memory.cpp
+++ b/src/memory.cpp
@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
 #include <cstdlib>
-#include <cstring>
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/memory.h b/src/memory.h
index c5eddc7fe7..42c9bf6aba 100644
--- a/src/memory.h
+++ b/src/memory.h
@@ -14,7 +14,6 @@
 #ifndef LMP_MEMORY_H
 #define LMP_MEMORY_H
 
-#include "lmptype.h"
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/min.cpp b/src/min.cpp
index 2a42a444a0..f2e1c982be 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -19,8 +19,8 @@
             JR Shewchuk, http://www-2.cs.cmu.edu/~jrs/jrspapers.html#cg
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "min.h"
 #include "atom.h"
diff --git a/src/min_cg.cpp b/src/min_cg.cpp
index 20e8cc30dd..eb8831c8f5 100644
--- a/src/min_cg.cpp
+++ b/src/min_cg.cpp
@@ -13,9 +13,7 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstring>
 #include "min_cg.h"
-#include "atom.h"
 #include "update.h"
 #include "output.h"
 #include "timer.h"
diff --git a/src/min_fire.cpp b/src/min_fire.cpp
index a50071d562..79346341bb 100644
--- a/src/min_fire.cpp
+++ b/src/min_fire.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include "min_fire.h"
 #include "universe.h"
@@ -19,7 +20,6 @@
 #include "update.h"
 #include "output.h"
 #include "timer.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/min_hftn.cpp b/src/min_hftn.cpp
index 0c834fbeb4..c2c251c386 100644
--- a/src/min_hftn.cpp
+++ b/src/min_hftn.cpp
@@ -17,6 +17,7 @@
             "Parallel Unconstrained Min", Plantenga, SAND98-8201
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include "atom.h"
diff --git a/src/min_linesearch.cpp b/src/min_linesearch.cpp
index f93a56b09d..33a781ecfe 100644
--- a/src/min_linesearch.cpp
+++ b/src/min_linesearch.cpp
@@ -21,19 +21,16 @@
             JR Shewchuk, http://www-2.cs.cmu.edu/~jrs/jrspapers.html#cg
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include "min_linesearch.h"
 #include "atom.h"
-#include "update.h"
-#include "neighbor.h"
-#include "domain.h"
 #include "modify.h"
+#include "neighbor.h"
 #include "fix_minimize.h"
 #include "pair.h"
 #include "output.h"
 #include "thermo.h"
-#include "timer.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp
index 8b48816355..784da82686 100644
--- a/src/min_quickmin.cpp
+++ b/src/min_quickmin.cpp
@@ -20,7 +20,6 @@
 #include "update.h"
 #include "output.h"
 #include "timer.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/min_sd.cpp b/src/min_sd.cpp
index 5d44437ca0..d66601119b 100644
--- a/src/min_sd.cpp
+++ b/src/min_sd.cpp
@@ -12,9 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include <cmath>
-#include <mpi.h>
 #include "min_sd.h"
-#include "atom.h"
 #include "update.h"
 #include "output.h"
 #include "timer.h"
diff --git a/src/minimize.cpp b/src/minimize.cpp
index e27fffd74b..e1af924019 100644
--- a/src/minimize.cpp
+++ b/src/minimize.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "minimize.h"
 #include "domain.h"
 #include "update.h"
diff --git a/src/modify.cpp b/src/modify.cpp
index 3f034bf034..61497d86db 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
 #include <cstring>
 #include "modify.h"
 #include "style_compute.h"
diff --git a/src/molecule.cpp b/src/molecule.cpp
index 454459084a..4a3790296f 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -11,7 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
+#include <mpi.h>
+#include <cctype>
+#include <cmath>
 #include <cstring>
 #include "molecule.h"
 #include "atom.h"
@@ -21,12 +23,10 @@
 #include "comm.h"
 #include "domain.h"
 #include "math_extra.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define MAXLINE 256
 #define EPSILON 1.0e-7
diff --git a/src/nbin.cpp b/src/nbin.cpp
index a30b76cca0..0480c9730d 100644
--- a/src/nbin.cpp
+++ b/src/nbin.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <cmath>
 #include "nbin.h"
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "domain.h"
-#include "update.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index 6bdb9beae6..651b2ed70a 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -12,15 +12,13 @@
 ------------------------------------------------------------------------- */
 
 #include "neigh_list.h"
+#include "my_page.h"
 #include "atom.h"
 #include "comm.h"
-#include "update.h"
-#include "pair.h"
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "my_page.h"
 #include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/neigh_list.h b/src/neigh_list.h
index 755a1bf134..aca11cd921 100644
--- a/src/neigh_list.h
+++ b/src/neigh_list.h
@@ -15,7 +15,6 @@
 #define LMP_NEIGH_LIST_H
 
 #include "pointers.h"
-#include "my_page.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 0382624198..a2efc5919b 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -17,7 +17,6 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "neighbor.h"
 #include "neigh_list.h"
@@ -48,8 +47,6 @@
 #include "error.h"
 #include "utils.h"
 
-#include <map>
-
 using namespace LAMMPS_NS;
 using namespace NeighConst;
 
diff --git a/src/neighbor.h b/src/neighbor.h
index 3466dd426a..50de4b4c98 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -15,7 +15,6 @@
 #define LMP_NEIGHBOR_H
 
 #include "pointers.h"
-#include <map>
 
 namespace LAMMPS_NS {
 
diff --git a/src/npair_copy.cpp b/src/npair_copy.cpp
index 9426d22ed3..0a522c628d 100644
--- a/src/npair_copy.cpp
+++ b/src/npair_copy.cpp
@@ -12,14 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_copy.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "atom.h"
-#include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
-#include "my_page.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/npair_full_bin.cpp b/src/npair_full_bin.cpp
index 94a6af129c..464dca9251 100644
--- a/src/npair_full_bin.cpp
+++ b/src/npair_full_bin.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_full_bin.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_full_bin_atomonly.cpp b/src/npair_full_bin_atomonly.cpp
index db84733f1c..758fc7e42b 100644
--- a/src/npair_full_bin_atomonly.cpp
+++ b/src/npair_full_bin_atomonly.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_full_bin_atomonly.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "domain.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/procmap.cpp b/src/procmap.cpp
index 9d1ed83e73..08b60a26af 100644
--- a/src/procmap.cpp
+++ b/src/procmap.cpp
@@ -15,6 +15,7 @@
    Contributing author (NUMA option) : Mike Brown (ORNL)
 ------------------------------------------------------------------------- */
 
+#include <cstring>
 #include "procmap.h"
 #include "universe.h"
 #include "comm.h"

From 3e88dacd3f351ad4a373a27b76d6799d7e1558c9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jun 2019 17:27:29 -0400
Subject: [PATCH 367/760] recover broken compilation of the USER-EFF package

---
 src/USER-EFF/fix_nvt_sllod_eff.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/USER-EFF/fix_nvt_sllod_eff.cpp b/src/USER-EFF/fix_nvt_sllod_eff.cpp
index ed2274dcf9..0ebbf04d64 100644
--- a/src/USER-EFF/fix_nvt_sllod_eff.cpp
+++ b/src/USER-EFF/fix_nvt_sllod_eff.cpp
@@ -12,6 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include <cmath>
+#include <cstring>
 #include <cstdlib>
 #include "fix_nvt_sllod_eff.h"
 #include "math_extra.h"

From e29361523f472a67ca2c7309b7b6da3c9b29aef4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jun 2019 18:30:59 -0400
Subject: [PATCH 368/760] recover compilation of the USER-PHONON package

---
 src/USER-PHONON/dynamical_matrix.cpp | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp
index d94bd11a80..559ef4c36f 100644
--- a/src/USER-PHONON/dynamical_matrix.cpp
+++ b/src/USER-PHONON/dynamical_matrix.cpp
@@ -3,15 +3,15 @@
 //
 
 #include <mpi.h>
-#include <cstdlib>
+#include <cmath>
+#include <cstring>
 #include "dynamical_matrix.h"
 #include "atom.h"
-#include "modify.h"
 #include "domain.h"
 #include "comm.h"
+#include "error.h"
 #include "group.h"
 #include "force.h"
-#include "math_extra.h"
 #include "memory.h"
 #include "bond.h"
 #include "angle.h"
@@ -25,7 +25,6 @@
 #include "finish.h"
 #include <algorithm>
 
-
 using namespace LAMMPS_NS;
 enum{REGULAR,ESKM};
 

From 78af59438101a989c6c1a5708601f7ba4a474f95 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jun 2019 22:45:41 -0400
Subject: [PATCH 369/760] fix typos. restore compilation of LAMMPS class
 implementation with OpenMP

---
 doc/include-file-conventions.md | 12 ++++++------
 src/lammps.cpp                  |  1 +
 2 files changed, 7 insertions(+), 6 deletions(-)

diff --git a/doc/include-file-conventions.md b/doc/include-file-conventions.md
index 8d70d6cdec..3f591361f5 100644
--- a/doc/include-file-conventions.md
+++ b/doc/include-file-conventions.md
@@ -25,7 +25,7 @@ well as make otherwise hidden dependencies visible.
 
 ## Rules
 
-Below are the various rules that are applied.  Not all a enforced
+Below are the various rules that are applied.  Not all are enforced
 strictly and automatically.  If there are no significant side effects,
 exceptions may be possible for cases, where a full compliance to the
 rules may require a large effort compared to the benefit.
@@ -78,9 +78,9 @@ result in a high potential for direct or indirect symbol name clashes.
 In the ideal case, the header would only include one file defining the
 parent class. That would typically be either `#include "pointers.h"` for
 the `Pointers` class, or a header of a class derived from it like
-`#include "pair.h"` for the `Pair` class and so on.  Referenced to other
+`#include "pair.h"` for the `Pair` class and so on.  References to other
 classes inside the class should be make through pointers, for which forward
-declarations (inside the `LAMMPS_NS` or the new class'es namespace) can
+declarations (inside the `LAMMPS_NS` or the new class' namespace) can
 be employed.  The full definition will then be included into the corresponding
 implementation file.  In the given example from above, the header file
 would be called `some_name.h` and the implementation `some_name.cpp` (all
@@ -92,7 +92,7 @@ a forward slash).
 
 In the implementation files (typically, those would have the same base name
 as the corresponding header with a .cpp extension instead of .h) include
-statments should follow the "include what you use" principle.
+statements should follow the "include what you use" principle.
 
 ### Order of Include Statements
 
@@ -107,7 +107,7 @@ Include files should be included in this order:
 #### pointers.h
 
 The `pointer.h` header file also includes `cstdio` and `lmptype.h`
-(and throught it `stdint.h`, `intttypes.h`, and `climits`).
+(and through it `stdint.h`, `intttypes.h`, and `climits`).
 This means any header including `pointers.h` can assume that `FILE`,
 `NULL`, `INT_MAX` are defined.
 
@@ -115,7 +115,7 @@ This means any header including `pointers.h` can assume that `FILE`,
 
 The [Include What You Use tool](https://include-what-you-use.org/)
 can be used to provide supporting information about compliance with
-the rules listed here.  There are some limitations and the IWWU tool
+the rules listed here.  There are some limitations and the IWYU tool
 may give incorrect advice.  The tools is activated by setting the
 CMake variable `CMAKE_CXX_INCLUDE_WHAT_YOU_USE` variable to the
 path of the `include-what-you-use` command.  When activated, the
diff --git a/src/lammps.cpp b/src/lammps.cpp
index b73d9f1968..83a2f057ee 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -48,6 +48,7 @@
 #include "output.h"
 #include "citeme.h"
 #include "accelerator_kokkos.h"
+#include "accelerator_omp.h"
 #include "timer.h"
 #include "lmppython.h"
 #include "version.h"

From e0c04355bb1019ee3ce37242a2cd426dedaef128 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jun 2019 22:59:44 -0400
Subject: [PATCH 370/760] try to recover compiling of USER-OMP with OpenMP
 enabled

---
 src/USER-OMP/fix_neigh_history_omp.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/USER-OMP/fix_neigh_history_omp.cpp b/src/USER-OMP/fix_neigh_history_omp.cpp
index efa7f5a3f1..be03e1d8f2 100644
--- a/src/USER-OMP/fix_neigh_history_omp.cpp
+++ b/src/USER-OMP/fix_neigh_history_omp.cpp
@@ -14,6 +14,7 @@
 #include <cstring>
 #include <cstdio>
 #include "fix_neigh_history_omp.h"
+#include "my_page.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"

From 44372f52369cb101a3ca6757035d9e1ec2443fb6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jun 2019 23:12:08 -0400
Subject: [PATCH 371/760] more fixes for USER-OMP

---
 src/USER-OMP/fix_rigid_nh_omp.cpp    | 6 ++++--
 src/USER-OMP/fix_rigid_omp.cpp       | 6 ++++--
 src/USER-OMP/fix_rigid_small_omp.cpp | 4 ++--
 src/lammps.cpp                       | 2 +-
 4 files changed, 11 insertions(+), 7 deletions(-)

diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp
index 53d0134741..e6a6e065bf 100644
--- a/src/USER-OMP/fix_rigid_nh_omp.cpp
+++ b/src/USER-OMP/fix_rigid_nh_omp.cpp
@@ -15,6 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cstring>
+
 #include "fix_rigid_nh_omp.h"
 
 #include "atom.h"
@@ -24,13 +27,12 @@
 #include "comm.h"
 #include "compute.h"
 #include "domain.h"
+#include "error.h"
 #include "force.h"
 #include "kspace.h"
 #include "modify.h"
 #include "update.h"
 
-#include <cstring>
-
 #if defined(_OPENMP)
 #include <omp.h>
 #endif
diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp
index 12c6362ed8..20478b3ca1 100644
--- a/src/USER-OMP/fix_rigid_omp.cpp
+++ b/src/USER-OMP/fix_rigid_omp.cpp
@@ -15,6 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cstring>
+
 #include "fix_rigid_omp.h"
 
 #include "atom.h"
@@ -23,8 +26,7 @@
 #include "atom_vec_tri.h"
 #include "comm.h"
 #include "domain.h"
-
-#include <cstring>
+#include "error.h"
 
 #if defined(_OPENMP)
 #include <omp.h>
diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp
index a0495b3b93..1f6173497d 100644
--- a/src/USER-OMP/fix_rigid_small_omp.cpp
+++ b/src/USER-OMP/fix_rigid_small_omp.cpp
@@ -15,6 +15,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include <cstring>
+
 #include "fix_rigid_small_omp.h"
 
 #include "atom.h"
@@ -24,8 +26,6 @@
 #include "comm.h"
 #include "domain.h"
 
-#include <cstring>
-
 #if defined(_OPENMP)
 #include <omp.h>
 #endif
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 83a2f057ee..052d14dfed 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -48,7 +48,7 @@
 #include "output.h"
 #include "citeme.h"
 #include "accelerator_kokkos.h"
-#include "accelerator_omp.h"
+#include "accelerator_omp.h"    // IWYU pragma: keep
 #include "timer.h"
 #include "lmppython.h"
 #include "version.h"

From 483b1dbef5ee2d0c7f92885c7de2d8d94600dcbc Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 30 Jun 2019 21:19:04 -0600
Subject: [PATCH 372/760] Update fix_bond_react.txt

---
 doc/src/fix_bond_react.txt | 48 ++++++++++++++++++++++++--------------
 1 file changed, 31 insertions(+), 17 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 34f0e6daf7..7310545e1c 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -24,7 +24,7 @@ common_keyword = {stabilization} :l
   {stabilization} values = {no} or {yes} {group-ID} {xmax}
     {no} = no reaction site stabilization
     {yes} = perform reaction site stabilization
-      {group-ID} = user-assigned prefix for the dynamic group of non-reacting atoms
+      {group-ID} = user-assigned prefix for the dynamic group of atoms not currently involved in a reaction
       {xmax} = xmax value that is used by an internally-created "nve/limit"_fix_nve_limit.html integrator :pre
 react = mandatory argument indicating new reaction specification :l
   react-ID = user-assigned name for the reaction :l
@@ -52,6 +52,8 @@ react = mandatory argument indicating new reaction specification :l
 
 [Examples:]
 
+For unabridged example scripts and files, see \examples\USER\misc\bond_react.
+
 molecule mol1 pre_reacted_topology.txt
 molecule mol2 post_reacted_topology.txt
 fix 5 all bond/react react myrxn1 all 1 0 3.25 mol1 mol2 map_file.txt :pre
@@ -106,6 +108,20 @@ involved in any new reactions. The {xmax} value keyword should
 typically be set to the maximum distance that non-reacting atoms move
 during the simulation.
 
+Fix bond/react creates and maintains two important dynamic groups of
+atoms when using the {stabilization} keyword. The first group contains
+all atoms currently involved in a reaction; this group is
+automatically thermostatted by an internally-created
+"nve/limit"_fix_nve_limit.html integrator. The second group contains
+all atoms currently not involved in a reaction. This group should be
+used by a thermostat in order to time integrate the system. The name
+of this group of non-reacting atoms is created by appending '_REACT'
+to the group-ID argument of the {stabilization} keyword, as shown in
+the second example above.
+
+NOTE: When using reaction stabilization, you should generally not have
+a separate thermostat which acts on the 'all' group.
+
 The group-ID set using the {stabilization} keyword can be an existing
 static group or a previously-unused group-ID. It cannot be specified
 as 'all'. If the group-ID is previously unused, the fix bond/react
@@ -116,20 +132,17 @@ internally-created dynamic group. In both cases, this new dynamic
 group is named by appending '_REACT' to the group-ID, e.g.
 nvt_grp_REACT. By specifying an existing group, you may thermostat
 constant-topology parts of your system separately. The dynamic group
-contains only non-reacting atoms at a given timestep, and therefore
-should be used by a subsequent system-wide time integrator such as
-nvt, npt, or nve, as shown in the second example above. The time
-integration command should be placed after the fix bond/react command
-due to the internal dynamic grouping performed by fix bond/react.
+contains only atoms not involved in a reaction at a given timestep,
+and therefore should be used by a subsequent system-wide time
+integrator such as nvt, npt, or nve, as shown in the second example
+above (full examples can be found at \examples\USER\misc\bond_react).
+The time integration command should be placed after the fix bond/react
+command due to the internal dynamic grouping performed by fix
+bond/react.
 
 NOTE: If the group-ID is an existing static group, react-group-IDs
 should also be specified as this static group, or a subset.
 
-NOTE: If the group-ID is previously unused, the internally-created
-group applies to all atoms in the system, i.e. you should generally
-not have a separate thermostat which acts on the 'all' group, or any
-other group.
-
 The following comments pertain to each {react} argument (in other
 words, can be customized for each reaction, or reaction step):
 
@@ -352,12 +365,13 @@ an atom that is not deleted. In addition to deleting unwanted reaction
 by-products, this feature can be used to remove specific topologies,
 such as small rings, that may be otherwise indistinguishable.
 
-Also, it may be beneficial to ensure reacting atoms are at a certain
-temperature before being released to the overall thermostat. For this,
-you can use the internally-created dynamic group named
-"bond_react_MASTER_group." For example, adding the following command
-would thermostat the group of all atoms currently involved in a
-reaction:
+Optionally, you can enforce additional behaviors on reacting atoms.
+For example, it may be beneficial to force reacting atoms to remain at
+a certain temperature. For this, you can use the internally-created
+dynamic group named "bond_react_MASTER_group", which consists of all
+atoms currently involved in a reaction. For example, adding the
+following command would add an additional thermostat to the group of
+all currently-reacting atoms:
 
 fix 1 bond_react_MASTER_group temp/rescale 1 300 300 10 1 :pre
 

From 62bddd47ee99ecbc2f7bee7a5d091e26ba667242 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 1 Jul 2019 00:01:00 -0400
Subject: [PATCH 373/760] limit number of nested include file levels to 16

---
 src/input.cpp | 22 +++++++++-------------
 1 file changed, 9 insertions(+), 13 deletions(-)

diff --git a/src/input.cpp b/src/input.cpp
index 644446710f..ca9defc66b 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -85,8 +85,9 @@ Input::Input(LAMMPS *lmp, int argc, char **argv) : Pointers(lmp)
   ifthenelse_flag = 0;
 
   if (me == 0) {
-    nfile = maxfile = 1;
-    infiles = (FILE **) memory->smalloc(sizeof(FILE *),"input:infiles");
+    nfile = 1;
+    maxfile = 16;
+    infiles = new FILE *[maxfile];
     infiles[0] = infile;
   } else infiles = NULL;
 
@@ -138,7 +139,7 @@ Input::~Input()
   memory->sfree(work);
   if (labelstr) delete [] labelstr;
   memory->sfree(arg);
-  memory->sfree(infiles);
+  delete [] infiles;
   delete variable;
 
   delete command_map;
@@ -251,11 +252,8 @@ void Input::file(const char *filename)
   // call to file() will close filename and decrement nfile
 
   if (me == 0) {
-    if (nfile == maxfile) {
-      maxfile++;
-      infiles = (FILE **)
-        memory->srealloc(infiles,maxfile*sizeof(FILE *),"input:infiles");
-    }
+    if (nfile == maxfile)
+      error->one(FLERR,"Too many nested levels of input scripts");
 
     infile = fopen(filename,"r");
     if (infile == NULL) {
@@ -1044,11 +1042,9 @@ void Input::include()
     error->all(FLERR,"Cannot use include command within an if command");
 
   if (me == 0) {
-    if (nfile == maxfile) {
-      maxfile++;
-      infiles = (FILE **)
-        memory->srealloc(infiles,maxfile*sizeof(FILE *),"input:infiles");
-    }
+    if (nfile == maxfile)
+      error->one(FLERR,"Too many nested levels of input scripts");
+
     infile = fopen(arg[0],"r");
     if (infile == NULL) {
       char str[128];

From af8103433c63ee4ef6ea9b8ae4ad764d109820f9 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 30 Jun 2019 22:13:12 -0600
Subject: [PATCH 374/760] add stabilized vs unstabilized examples

---
 ...in.tiny_nylon => in.tiny_nylon.stabilized} |   2 +
 .../tiny_nylon/in.tiny_nylon.unstabilized     |  48 +++
 .../tiny_nylon/log.20Apr18.tiny_nylon.g++.1   | 370 ------------------
 .../tiny_nylon/log.20Apr18.tiny_nylon.g++.4   | 370 ------------------
 .../log.5Jun19.tiny_nylon.stabilized.g++.1    | 148 +++++++
 .../log.5Jun19.tiny_nylon.stabilized.g++.4    | 148 +++++++
 .../log.5Jun19.tiny_nylon.unstabilized.g++.1  | 147 +++++++
 .../log.5Jun19.tiny_nylon.unstabilized.g++.4  | 147 +++++++
 8 files changed, 640 insertions(+), 740 deletions(-)
 rename examples/USER/misc/bond_react/tiny_nylon/{in.tiny_nylon => in.tiny_nylon.stabilized} (88%)
 create mode 100644 examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.unstabilized
 delete mode 100644 examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1
 delete mode 100644 examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4
 create mode 100644 examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1
 create mode 100644 examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4
 create mode 100644 examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1
 create mode 100644 examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4

diff --git a/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.stabilized
similarity index 88%
rename from examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon
rename to examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.stabilized
index 73cb2eb270..b152dec00a 100644
--- a/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon
+++ b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.stabilized
@@ -38,6 +38,8 @@ fix myrxns all bond/react stabilization yes statted_grp .03 &
 
 fix 1 statted_grp_REACT nvt temp 300 300 100
 
+# optionally, you can customize behavior of reacting atoms,
+# by using the internally-created 'bond_react_MASTER_group', like so:
 fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1
 
 thermo_style custom step temp press density f_myrxns[1] f_myrxns[2]
diff --git a/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.unstabilized b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.unstabilized
new file mode 100644
index 0000000000..1e5a493821
--- /dev/null
+++ b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.unstabilized
@@ -0,0 +1,48 @@
+# two monomer nylon example
+# reaction produces a condensed water molecule
+
+units real
+
+boundary p p p
+
+atom_style full
+
+kspace_style pppm 1.0e-4
+
+pair_style lj/class2/coul/long 8.5
+
+angle_style class2
+
+bond_style class2
+
+dihedral_style class2
+
+improper_style class2
+
+read_data tiny_nylon.data
+
+velocity all create 300.0 4928459 dist gaussian
+
+molecule mol1 rxn1_stp1_unreacted.data_template
+molecule mol2 rxn1_stp1_reacted.data_template
+molecule mol3 rxn1_stp2_unreacted.data_template
+molecule mol4 rxn1_stp2_reacted.data_template
+
+thermo 50
+
+# dump 1 all xyz 1 test_vis.xyz
+
+fix myrxns all bond/react stabilization no &
+  react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map &
+  react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map
+
+fix 1 all nve/limit .03
+
+thermo_style custom step temp press density f_myrxns[1] f_myrxns[2]
+
+# restart 100 restart1 restart2
+
+run 1000
+
+# write_restart restart_longrun
+# write_data restart_longrun.data
diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1 b/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1
deleted file mode 100644
index 344439f94c..0000000000
--- a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1
+++ /dev/null
@@ -1,370 +0,0 @@
-LAMMPS (20 Apr 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# two monomer nylon example
-# reaction produces a condensed water molecule
-
-units real
-
-boundary p p p
-
-atom_style full
-
-kspace_style pppm 1.0e-4
-
-pair_style lj/class2/coul/long 8.5
-
-angle_style class2
-
-bond_style class2
-
-dihedral_style class2
-
-improper_style class2
-
-read_data tiny_nylon.data
-  orthogonal box = (-25 -25 -25) to (25 25 25)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  44 atoms
-  reading velocities ...
-  44 velocities
-  scanning bonds ...
-  9 = max bonds/atom
-  scanning angles ...
-  21 = max angles/atom
-  scanning dihedrals ...
-  29 = max dihedrals/atom
-  scanning impropers ...
-  29 = max impropers/atom
-  reading bonds ...
-  42 bonds
-  reading angles ...
-  74 angles
-  reading dihedrals ...
-  100 dihedrals
-  reading impropers ...
-  44 impropers
-  4 = max # of 1-2 neighbors
-  6 = max # of 1-3 neighbors
-  12 = max # of 1-4 neighbors
-  41 = max # of special neighbors
-
-velocity all create 300.0 4928459 dist gaussian
-
-molecule mol1 rxn1_stp1_unreacted.data_template
-Read molecule mol1:
-  18 atoms with max type 8
-  16 bonds with max type 14
-  25 angles with max type 28
-  23 dihedrals with max type 36
-  14 impropers with max type 11
-molecule mol2 rxn1_stp1_reacted.data_template
-Read molecule mol2:
-  18 atoms with max type 9
-  17 bonds with max type 13
-  31 angles with max type 27
-  39 dihedrals with max type 33
-  20 impropers with max type 1
-molecule mol3 rxn1_stp2_unreacted.data_template
-Read molecule mol3:
-  15 atoms with max type 9
-  14 bonds with max type 13
-  25 angles with max type 27
-  30 dihedrals with max type 33
-  16 impropers with max type 1
-molecule mol4 rxn1_stp2_reacted.data_template
-Read molecule mol4:
-  15 atoms with max type 11
-  13 bonds with max type 15
-  19 angles with max type 29
-  16 dihedrals with max type 32
-  10 impropers with max type 13
-
-thermo 50
-
-# dump 1 all xyz 1 test_vis.xyz
-
-fix myrxns all bond/react stabilization yes statted_grp .03   react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map   react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map
-WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
-WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
-dynamic group bond_react_MASTER_group defined
-dynamic group statted_grp defined
-dynamic group bond_react_MASTER_group defined
-dynamic group statted_grp defined
-
-fix 1 statted_grp nvt temp 300 300 100
-
-fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1
-
-thermo_style custom step temp press density f_myrxns[1] f_myrxns[2]
-
-# restart 100 restart1 restart2
-
-run 10000
-PPPM initialization ...
-  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
-  G vector (1/distance) = 0.0534597
-  grid = 2 2 2
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0402256
-  estimated relative force accuracy = 0.000121138
-  using double precision FFTs
-  3d grid and FFT values/proc = 343 8
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.5
-  ghost atom cutoff = 10.5
-  binsize = 5.25, bins = 10 10 10
-  2 neighbor lists, perpetual/occasional/extra = 1 1 0
-  (1) pair lj/class2/coul/long, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-  (2) fix bond/react, occasional, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-WARNING: Inconsistent image flags (../domain.cpp:786)
-Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.34 | 33.34 Mbytes
-Step Temp Press Density f_myrxns[1] f_myrxns[2] 
-       0          300    346.78165 0.0034851739            0            0 
-      50    296.70408    -51.30066 0.0034851739            1            0 
-     100    274.25324    46.715512 0.0034851739            1            1 
-     150    471.61579    31.321598 0.0034851739            1            1 
-     200    362.87766    42.061118 0.0034851739            1            1 
-     250    367.58058    65.303109 0.0034851739            1            1 
-     300    372.38236   -52.421725 0.0034851739            1            1 
-     350    297.69957    17.869945 0.0034851739            1            1 
-     400    258.30433     49.19156 0.0034851739            1            1 
-     450    253.34384   -5.8162637 0.0034851739            1            1 
-     500    269.96465   -43.337517 0.0034851739            1            1 
-     550    303.23718    10.180246 0.0034851739            1            1 
-     600    329.59579    -48.97461 0.0034851739            1            1 
-     650    350.42568    50.983183 0.0034851739            1            1 
-     700    342.03272     35.43465 0.0034851739            1            1 
-     750    269.23405   -41.873166 0.0034851739            1            1 
-     800    245.15025    13.953092 0.0034851739            1            1 
-     850    257.85421   -3.1492141 0.0034851739            1            1 
-     900    316.15644    7.7798301 0.0034851739            1            1 
-     950     299.9124    -15.77014 0.0034851739            1            1 
-    1000    302.89968   -17.049693 0.0034851739            1            1 
-    1050    308.91651     71.84632 0.0034851739            1            1 
-    1100    348.43932   -18.742012 0.0034851739            1            1 
-    1150    309.03036    50.536311 0.0034851739            1            1 
-    1200     318.9761   -16.905746 0.0034851739            1            1 
-    1250    320.42806 -0.057975092 0.0034851739            1            1 
-    1300     289.7824    18.200772 0.0034851739            1            1 
-    1350    284.79836   -9.1978427 0.0034851739            1            1 
-    1400    325.43292    42.082833 0.0034851739            1            1 
-    1450     261.5041   -37.823325 0.0034851739            1            1 
-    1500    298.88723   -5.1647385 0.0034851739            1            1 
-    1550    291.37403   -7.7764201 0.0034851739            1            1 
-    1600    293.83475      22.2458 0.0034851739            1            1 
-    1650    293.80611    24.202512 0.0034851739            1            1 
-    1700    291.70205   -23.397884 0.0034851739            1            1 
-    1750    292.32437   -10.671214 0.0034851739            1            1 
-    1800    302.01367   -11.671025 0.0034851739            1            1 
-    1850     322.1651    24.438331 0.0034851739            1            1 
-    1900    310.45076    45.343592 0.0034851739            1            1 
-    1950    325.91745   -19.847809 0.0034851739            1            1 
-    2000    276.89662    63.387098 0.0034851739            1            1 
-    2050    311.33783   -24.683247 0.0034851739            1            1 
-    2100     346.2336   -27.526891 0.0034851739            1            1 
-    2150    345.30604   -15.722411 0.0034851739            1            1 
-    2200     346.7718   -17.857633 0.0034851739            1            1 
-    2250    304.28676   -1.9965581 0.0034851739            1            1 
-    2300    322.56372   -31.786868 0.0034851739            1            1 
-    2350    282.64326    6.1982735 0.0034851739            1            1 
-    2400    286.65759   -63.207781 0.0034851739            1            1 
-    2450    257.05528    32.931491 0.0034851739            1            1 
-    2500    283.64386    26.912373 0.0034851739            1            1 
-    2550    299.54005    27.277039 0.0034851739            1            1 
-    2600    283.92503    14.660972 0.0034851739            1            1 
-    2650    321.93453   -18.977358 0.0034851739            1            1 
-    2700     376.7189    31.826935 0.0034851739            1            1 
-    2750    372.20075   -32.821697 0.0034851739            1            1 
-    2800    361.40604    83.035183 0.0034851739            1            1 
-    2850    332.27269   -23.927452 0.0034851739            1            1 
-    2900    331.14638  -0.12328446 0.0034851739            1            1 
-    2950    303.67489   -24.078857 0.0034851739            1            1 
-    3000    311.40462    21.563537 0.0034851739            1            1 
-    3050    284.72849   -23.849667 0.0034851739            1            1 
-    3100    303.48477    39.347763 0.0034851739            1            1 
-    3150     264.2739  -0.22299879 0.0034851739            1            1 
-    3200    300.03351    31.545323 0.0034851739            1            1 
-    3250    288.56663    5.7225228 0.0034851739            1            1 
-    3300    200.13238   -31.239655 0.0034851739            1            1 
-    3350    231.32512    16.631728 0.0034851739            1            1 
-    3400    260.57402    2.1717992 0.0034851739            1            1 
-    3450    301.47128   -42.210623 0.0034851739            1            1 
-    3500    321.77414    40.074365 0.0034851739            1            1 
-    3550    353.21858    28.387783 0.0034851739            1            1 
-    3600    331.45989   -57.800858 0.0034851739            1            1 
-    3650    303.88123     44.86596 0.0034851739            1            1 
-    3700    329.73833  -0.80615652 0.0034851739            1            1 
-    3750    297.55588  -0.49626039 0.0034851739            1            1 
-    3800    286.38794   -10.010003 0.0034851739            1            1 
-    3850    290.17417    -43.51187 0.0034851739            1            1 
-    3900    247.88933     51.23735 0.0034851739            1            1 
-    3950    332.31324   -18.194985 0.0034851739            1            1 
-    4000    325.56802    18.402825 0.0034851739            1            1 
-    4050    338.37593    36.430977 0.0034851739            1            1 
-    4100    370.95478    39.290285 0.0034851739            1            1 
-    4150    348.47859   -7.0779678 0.0034851739            1            1 
-    4200    241.30632   -33.371788 0.0034851739            1            1 
-    4250    242.17258    -9.986197 0.0034851739            1            1 
-    4300    300.85311   -7.9244294 0.0034851739            1            1 
-    4350    273.15684   -21.257283 0.0034851739            1            1 
-    4400    305.77463   -5.8720722 0.0034851739            1            1 
-    4450    314.97697      45.0373 0.0034851739            1            1 
-    4500    310.77723    16.958773 0.0034851739            1            1 
-    4550     302.1742    12.156862 0.0034851739            1            1 
-    4600    319.74799      6.84889 0.0034851739            1            1 
-    4650    270.86805   -13.767905 0.0034851739            1            1 
-    4700    249.81731   -31.197487 0.0034851739            1            1 
-    4750    285.86481   -9.8916364 0.0034851739            1            1 
-    4800    233.98321    7.1338571 0.0034851739            1            1 
-    4850    302.60551    49.262889 0.0034851739            1            1 
-    4900    316.55056    34.663247 0.0034851739            1            1 
-    4950    357.32741    11.583006 0.0034851739            1            1 
-    5000    400.21045   -8.1781061 0.0034851739            1            1 
-    5050    390.01845   -20.490275 0.0034851739            1            1 
-    5100    378.84247   -41.328757 0.0034851739            1            1 
-    5150    324.02038   -15.023862 0.0034851739            1            1 
-    5200    262.08429    10.937354 0.0034851739            1            1 
-    5250    255.75508    16.381455 0.0034851739            1            1 
-    5300    277.84989     40.68232 0.0034851739            1            1 
-    5350    302.92832    9.1989494 0.0034851739            1            1 
-    5400     283.7196   -1.6584671 0.0034851739            1            1 
-    5450    300.71266   -4.7030295 0.0034851739            1            1 
-    5500     343.5499  -0.30550044 0.0034851739            1            1 
-    5550    369.51271    21.691649 0.0034851739            1            1 
-    5600    372.69789    -38.67994 0.0034851739            1            1 
-    5650    327.41266    11.352137 0.0034851739            1            1 
-    5700    278.98614   -23.827304 0.0034851739            1            1 
-    5750    308.30054   -20.756187 0.0034851739            1            1 
-    5800    341.45594    28.058441 0.0034851739            1            1 
-    5850    322.97844   -10.731921 0.0034851739            1            1 
-    5900    304.53591    32.825279 0.0034851739            1            1 
-    5950     287.1752   -36.780091 0.0034851739            1            1 
-    6000    296.52681    18.781896 0.0034851739            1            1 
-    6050    314.25442    15.992829 0.0034851739            1            1 
-    6100    313.86576    3.4342714 0.0034851739            1            1 
-    6150    325.64196    32.392039 0.0034851739            1            1 
-    6200    367.42931   -27.160706 0.0034851739            1            1 
-    6250    369.30798    39.020934 0.0034851739            1            1 
-    6300    328.92285   -23.175157 0.0034851739            1            1 
-    6350    305.63077    4.9024453 0.0034851739            1            1 
-    6400    241.70341   -13.676629 0.0034851739            1            1 
-    6450    265.66717      2.40612 0.0034851739            1            1 
-    6500    249.36037    13.420255 0.0034851739            1            1 
-    6550    294.53814    10.853462 0.0034851739            1            1 
-    6600     308.2025    18.995308 0.0034851739            1            1 
-    6650    305.43797    -49.56785 0.0034851739            1            1 
-    6700    320.27344    11.336281 0.0034851739            1            1 
-    6750    321.78666   -23.463899 0.0034851739            1            1 
-    6800    303.40388    7.6224553 0.0034851739            1            1 
-    6850    297.18966     51.52256 0.0034851739            1            1 
-    6900    284.18909   -8.4947203 0.0034851739            1            1 
-    6950    331.03663    13.233655 0.0034851739            1            1 
-    7000    311.37928   -43.265479 0.0034851739            1            1 
-    7050    286.81661   -14.174683 0.0034851739            1            1 
-    7100    302.84119    12.048954 0.0034851739            1            1 
-    7150    297.19357   -43.111968 0.0034851739            1            1 
-    7200    332.47359    26.048249 0.0034851739            1            1 
-    7250    262.70677    41.176242 0.0034851739            1            1 
-    7300    250.61405   -23.413982 0.0034851739            1            1 
-    7350    296.91117     35.88133 0.0034851739            1            1 
-    7400    245.09229   -13.447194 0.0034851739            1            1 
-    7450    272.28131   -23.322585 0.0034851739            1            1 
-    7500    209.04985    13.871239 0.0034851739            1            1 
-    7550    255.00955    4.9325621 0.0034851739            1            1 
-    7600    312.30937   -37.368274 0.0034851739            1            1 
-    7650    305.65903    55.245496 0.0034851739            1            1 
-    7700    325.09504   -18.347711 0.0034851739            1            1 
-    7750    363.28282   -22.479686 0.0034851739            1            1 
-    7800    350.17429    26.849547 0.0034851739            1            1 
-    7850    271.70853   -17.764575 0.0034851739            1            1 
-    7900    272.66484   -11.701967 0.0034851739            1            1 
-    7950    298.60202   -12.765675 0.0034851739            1            1 
-    8000    274.58852    49.641532 0.0034851739            1            1 
-    8050    304.72347  -0.55414183 0.0034851739            1            1 
-    8100    328.30757   -39.861301 0.0034851739            1            1 
-    8150    406.67601    2.8999409 0.0034851739            1            1 
-    8200    332.20083   -51.217399 0.0034851739            1            1 
-    8250    354.50609    53.128769 0.0034851739            1            1 
-    8300     337.2758     20.68562 0.0034851739            1            1 
-    8350    361.89708   -54.185869 0.0034851739            1            1 
-    8400    305.63496    24.058529 0.0034851739            1            1 
-    8450    303.27461     4.304683 0.0034851739            1            1 
-    8500    253.53694   -10.909021 0.0034851739            1            1 
-    8550    277.03017    23.241479 0.0034851739            1            1 
-    8600    291.41844   -22.240665 0.0034851739            1            1 
-    8650    307.85368    31.919587 0.0034851739            1            1 
-    8700    309.19724   0.53529642 0.0034851739            1            1 
-    8750     354.6583    11.565515 0.0034851739            1            1 
-    8800    329.78598      19.5996 0.0034851739            1            1 
-    8850    240.79198    21.803515 0.0034851739            1            1 
-    8900    318.40749   -59.816923 0.0034851739            1            1 
-    8950    308.47211   -57.808635 0.0034851739            1            1 
-    9000    271.51207    50.943482 0.0034851739            1            1 
-    9050     249.4005    6.7529187 0.0034851739            1            1 
-    9100     221.8772    47.196092 0.0034851739            1            1 
-    9150     297.9351    4.0058184 0.0034851739            1            1 
-    9200    274.85051   -24.774393 0.0034851739            1            1 
-    9250    336.04757    5.3799028 0.0034851739            1            1 
-    9300    380.44956   -22.389381 0.0034851739            1            1 
-    9350     336.9824    23.050616 0.0034851739            1            1 
-    9400    304.46425    32.530218 0.0034851739            1            1 
-    9450    317.55591   -22.265425 0.0034851739            1            1 
-    9500    323.70901   -7.0159787 0.0034851739            1            1 
-    9550    316.07308    28.062131 0.0034851739            1            1 
-    9600    262.74608  -0.78519192 0.0034851739            1            1 
-    9650    271.55045   -21.430123 0.0034851739            1            1 
-    9700     239.6022    14.483637 0.0034851739            1            1 
-    9750     338.1437  -0.72765302 0.0034851739            1            1 
-    9800    334.50189    19.495144 0.0034851739            1            1 
-    9850    354.87554    19.272719 0.0034851739            1            1 
-    9900    334.02141   -22.393457 0.0034851739            1            1 
-    9950    293.63651    19.178873 0.0034851739            1            1 
-   10000    319.81736    21.904414 0.0034851739            1            1 
-Loop time of 1.84987 on 1 procs for 10000 steps with 44 atoms
-
-Performance: 467.059 ns/day, 0.051 hours/ns, 5405.774 timesteps/s
-99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.26152    | 0.26152    | 0.26152    |   0.0 | 14.14
-Bond    | 0.74069    | 0.74069    | 0.74069    |   0.0 | 40.04
-Kspace  | 0.30505    | 0.30505    | 0.30505    |   0.0 | 16.49
-Neigh   | 0.39991    | 0.39991    | 0.39991    |   0.0 | 21.62
-Comm    | 0.02261    | 0.02261    | 0.02261    |   0.0 |  1.22
-Output  | 0.0034585  | 0.0034585  | 0.0034585  |   0.0 |  0.19
-Modify  | 0.099979   | 0.099979   | 0.099979   |   0.0 |  5.40
-Other   |            | 0.01666    |            |       |  0.90
-
-Nlocal:    44 ave 44 max 44 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    44 ave 44 max 44 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    823 ave 823 max 823 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 823
-Ave neighs/atom = 18.7045
-Ave special neighs/atom = 9.77273
-Neighbor list builds = 10000
-Dangerous builds = 0
-
-# write_restart restart_longrun
-# write_data restart_longrun.data
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:01
diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4 b/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4
deleted file mode 100644
index 377781f48f..0000000000
--- a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4
+++ /dev/null
@@ -1,370 +0,0 @@
-LAMMPS (20 Apr 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
-  using 1 OpenMP thread(s) per MPI task
-# two monomer nylon example
-# reaction produces a condensed water molecule
-
-units real
-
-boundary p p p
-
-atom_style full
-
-kspace_style pppm 1.0e-4
-
-pair_style lj/class2/coul/long 8.5
-
-angle_style class2
-
-bond_style class2
-
-dihedral_style class2
-
-improper_style class2
-
-read_data tiny_nylon.data
-  orthogonal box = (-25 -25 -25) to (25 25 25)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  44 atoms
-  reading velocities ...
-  44 velocities
-  scanning bonds ...
-  9 = max bonds/atom
-  scanning angles ...
-  21 = max angles/atom
-  scanning dihedrals ...
-  29 = max dihedrals/atom
-  scanning impropers ...
-  29 = max impropers/atom
-  reading bonds ...
-  42 bonds
-  reading angles ...
-  74 angles
-  reading dihedrals ...
-  100 dihedrals
-  reading impropers ...
-  44 impropers
-  4 = max # of 1-2 neighbors
-  6 = max # of 1-3 neighbors
-  12 = max # of 1-4 neighbors
-  41 = max # of special neighbors
-
-velocity all create 300.0 4928459 dist gaussian
-
-molecule mol1 rxn1_stp1_unreacted.data_template
-Read molecule mol1:
-  18 atoms with max type 8
-  16 bonds with max type 14
-  25 angles with max type 28
-  23 dihedrals with max type 36
-  14 impropers with max type 11
-molecule mol2 rxn1_stp1_reacted.data_template
-Read molecule mol2:
-  18 atoms with max type 9
-  17 bonds with max type 13
-  31 angles with max type 27
-  39 dihedrals with max type 33
-  20 impropers with max type 1
-molecule mol3 rxn1_stp2_unreacted.data_template
-Read molecule mol3:
-  15 atoms with max type 9
-  14 bonds with max type 13
-  25 angles with max type 27
-  30 dihedrals with max type 33
-  16 impropers with max type 1
-molecule mol4 rxn1_stp2_reacted.data_template
-Read molecule mol4:
-  15 atoms with max type 11
-  13 bonds with max type 15
-  19 angles with max type 29
-  16 dihedrals with max type 32
-  10 impropers with max type 13
-
-thermo 50
-
-# dump 1 all xyz 1 test_vis.xyz
-
-fix myrxns all bond/react stabilization yes statted_grp .03   react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map   react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map
-WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
-WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
-dynamic group bond_react_MASTER_group defined
-dynamic group statted_grp defined
-dynamic group bond_react_MASTER_group defined
-dynamic group statted_grp defined
-
-fix 1 statted_grp nvt temp 300 300 100
-
-fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1
-
-thermo_style custom step temp press density f_myrxns[1] f_myrxns[2]
-
-# restart 100 restart1 restart2
-
-run 10000
-PPPM initialization ...
-  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
-  G vector (1/distance) = 0.0534597
-  grid = 2 2 2
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0402256
-  estimated relative force accuracy = 0.000121138
-  using double precision FFTs
-  3d grid and FFT values/proc = 252 2
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.5
-  ghost atom cutoff = 10.5
-  binsize = 5.25, bins = 10 10 10
-  2 neighbor lists, perpetual/occasional/extra = 1 1 0
-  (1) pair lj/class2/coul/long, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-  (2) fix bond/react, occasional, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-WARNING: Inconsistent image flags (../domain.cpp:786)
-Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.69 | 34.37 Mbytes
-Step Temp Press Density f_myrxns[1] f_myrxns[2] 
-       0          300    346.78165 0.0034851739            0            0 
-      50    296.70408    -51.30066 0.0034851739            1            0 
-     100    274.25324    46.715512 0.0034851739            1            1 
-     150    471.61579    31.321598 0.0034851739            1            1 
-     200    362.87766    42.061118 0.0034851739            1            1 
-     250    367.58058    65.303109 0.0034851739            1            1 
-     300    372.38236   -52.421725 0.0034851739            1            1 
-     350    297.69957    17.869945 0.0034851739            1            1 
-     400    258.30433     49.19156 0.0034851739            1            1 
-     450    253.34384   -5.8162637 0.0034851739            1            1 
-     500    269.96465   -43.337517 0.0034851739            1            1 
-     550    303.23718    10.180246 0.0034851739            1            1 
-     600    329.59579    -48.97461 0.0034851739            1            1 
-     650    350.42568    50.983183 0.0034851739            1            1 
-     700    342.03272     35.43465 0.0034851739            1            1 
-     750    269.23405   -41.873166 0.0034851739            1            1 
-     800    245.15025    13.953092 0.0034851739            1            1 
-     850    257.85421   -3.1492141 0.0034851739            1            1 
-     900    316.15644    7.7798301 0.0034851739            1            1 
-     950     299.9124    -15.77014 0.0034851739            1            1 
-    1000    302.89968   -17.049693 0.0034851739            1            1 
-    1050    308.91651     71.84632 0.0034851739            1            1 
-    1100    348.43932   -18.742012 0.0034851739            1            1 
-    1150    309.03036    50.536311 0.0034851739            1            1 
-    1200     318.9761   -16.905746 0.0034851739            1            1 
-    1250    320.42806 -0.057975092 0.0034851739            1            1 
-    1300     289.7824    18.200772 0.0034851739            1            1 
-    1350    284.79836   -9.1978427 0.0034851739            1            1 
-    1400    325.43292    42.082833 0.0034851739            1            1 
-    1450     261.5041   -37.823325 0.0034851739            1            1 
-    1500    298.88723   -5.1647385 0.0034851739            1            1 
-    1550    291.37403   -7.7764201 0.0034851739            1            1 
-    1600    293.83475      22.2458 0.0034851739            1            1 
-    1650    293.80611    24.202512 0.0034851739            1            1 
-    1700    291.70205   -23.397884 0.0034851739            1            1 
-    1750    292.32437   -10.671214 0.0034851739            1            1 
-    1800    302.01367   -11.671025 0.0034851739            1            1 
-    1850     322.1651    24.438331 0.0034851739            1            1 
-    1900    310.45076    45.343592 0.0034851739            1            1 
-    1950    325.91745   -19.847809 0.0034851739            1            1 
-    2000    276.89662    63.387098 0.0034851739            1            1 
-    2050    311.33783   -24.683247 0.0034851739            1            1 
-    2100     346.2336   -27.526891 0.0034851739            1            1 
-    2150    345.30604   -15.722411 0.0034851739            1            1 
-    2200     346.7718   -17.857633 0.0034851739            1            1 
-    2250    304.28676   -1.9965581 0.0034851739            1            1 
-    2300    322.56372   -31.786868 0.0034851739            1            1 
-    2350    282.64326    6.1982735 0.0034851739            1            1 
-    2400    286.65759   -63.207781 0.0034851739            1            1 
-    2450    257.05528    32.931491 0.0034851739            1            1 
-    2500    283.64386    26.912373 0.0034851739            1            1 
-    2550    299.54005    27.277039 0.0034851739            1            1 
-    2600    283.92503    14.660972 0.0034851739            1            1 
-    2650    321.93453   -18.977358 0.0034851739            1            1 
-    2700     376.7189    31.826935 0.0034851739            1            1 
-    2750    372.20075   -32.821697 0.0034851739            1            1 
-    2800    361.40604    83.035183 0.0034851739            1            1 
-    2850    332.27269   -23.927452 0.0034851739            1            1 
-    2900    331.14638  -0.12328446 0.0034851739            1            1 
-    2950    303.67489   -24.078857 0.0034851739            1            1 
-    3000    311.40462    21.563537 0.0034851739            1            1 
-    3050    284.72849   -23.849667 0.0034851739            1            1 
-    3100    303.48477    39.347763 0.0034851739            1            1 
-    3150     264.2739  -0.22299878 0.0034851739            1            1 
-    3200    300.03351    31.545323 0.0034851739            1            1 
-    3250    288.56663    5.7225229 0.0034851739            1            1 
-    3300    200.13238   -31.239655 0.0034851739            1            1 
-    3350    231.32512    16.631728 0.0034851739            1            1 
-    3400    260.57402    2.1717992 0.0034851739            1            1 
-    3450    301.47128   -42.210623 0.0034851739            1            1 
-    3500    321.77414    40.074365 0.0034851739            1            1 
-    3550    353.21858    28.387783 0.0034851739            1            1 
-    3600    331.45989   -57.800858 0.0034851739            1            1 
-    3650    303.88123     44.86596 0.0034851739            1            1 
-    3700    329.73833   -0.8061567 0.0034851739            1            1 
-    3750    297.55588  -0.49626022 0.0034851739            1            1 
-    3800    286.38794   -10.010003 0.0034851739            1            1 
-    3850    290.17417    -43.51187 0.0034851739            1            1 
-    3900    247.88933     51.23735 0.0034851739            1            1 
-    3950    332.31324   -18.194985 0.0034851739            1            1 
-    4000    325.56802    18.402825 0.0034851739            1            1 
-    4050    338.37594    36.430977 0.0034851739            1            1 
-    4100    370.95478    39.290285 0.0034851739            1            1 
-    4150    348.47859   -7.0779683 0.0034851739            1            1 
-    4200    241.30632   -33.371789 0.0034851739            1            1 
-    4250    242.17258   -9.9861962 0.0034851739            1            1 
-    4300    300.85311    -7.924429 0.0034851739            1            1 
-    4350    273.15684   -21.257282 0.0034851739            1            1 
-    4400    305.77464   -5.8720712 0.0034851739            1            1 
-    4450    314.97697    45.037299 0.0034851739            1            1 
-    4500    310.77723    16.958771 0.0034851739            1            1 
-    4550    302.17421    12.156862 0.0034851739            1            1 
-    4600    319.74799    6.8488914 0.0034851739            1            1 
-    4650    270.86805   -13.767907 0.0034851739            1            1 
-    4700    249.81731   -31.197484 0.0034851739            1            1 
-    4750    285.86481   -9.8916332 0.0034851739            1            1 
-    4800    233.98321    7.1338518 0.0034851739            1            1 
-    4850    302.60551    49.262886 0.0034851739            1            1 
-    4900    316.55055    34.663238 0.0034851739            1            1 
-    4950    357.32741    11.583013 0.0034851739            1            1 
-    5000    400.21044   -8.1780861 0.0034851739            1            1 
-    5050    390.01845   -20.490268 0.0034851739            1            1 
-    5100    378.84249   -41.328772 0.0034851739            1            1 
-    5150    324.02039   -15.023852 0.0034851739            1            1 
-    5200    262.08427    10.937367 0.0034851739            1            1 
-    5250    255.75506    16.381495 0.0034851739            1            1 
-    5300    277.84991    40.682283 0.0034851739            1            1 
-    5350    302.92834    9.1989644 0.0034851739            1            1 
-    5400    283.71964   -1.6583895 0.0034851739            1            1 
-    5450    300.71261    -4.703054 0.0034851739            1            1 
-    5500    343.54987  -0.30546396 0.0034851739            1            1 
-    5550    369.51272    21.691639 0.0034851739            1            1 
-    5600    372.69786   -38.679919 0.0034851739            1            1 
-    5650    327.41256    11.352201 0.0034851739            1            1 
-    5700     278.9861    -23.82728 0.0034851739            1            1 
-    5750    308.30037   -20.756238 0.0034851739            1            1 
-    5800     341.4559    28.058314 0.0034851739            1            1 
-    5850     322.9786   -10.731862 0.0034851739            1            1 
-    5900    304.53598    32.825105 0.0034851739            1            1 
-    5950    287.17515   -36.780057 0.0034851739            1            1 
-    6000    296.52688    18.782156 0.0034851739            1            1 
-    6050    314.25411     15.99272 0.0034851739            1            1 
-    6100    313.86572    3.4344108 0.0034851739            1            1 
-    6150    325.64197     32.39212 0.0034851739            1            1 
-    6200     367.4298   -27.161154 0.0034851739            1            1 
-    6250    369.30937    39.020881 0.0034851739            1            1 
-    6300    328.92245   -23.175612 0.0034851739            1            1 
-    6350     305.6293    4.9011587 0.0034851739            1            1 
-    6400    241.70456   -13.675247 0.0034851739            1            1 
-    6450    265.66574    2.4049735 0.0034851739            1            1 
-    6500     249.3592    13.420453 0.0034851739            1            1 
-    6550     294.5367    10.856753 0.0034851739            1            1 
-    6600    308.20246    18.992923 0.0034851739            1            1 
-    6650    305.43756    -49.57151 0.0034851739            1            1 
-    6700    320.27395    11.339101 0.0034851739            1            1 
-    6750     321.7875   -23.463361 0.0034851739            1            1 
-    6800    303.40316    7.6256997 0.0034851739            1            1 
-    6850    297.18652     51.52186 0.0034851739            1            1 
-    6900    284.19084    -8.496294 0.0034851739            1            1 
-    6950    331.04173    13.227745 0.0034851739            1            1 
-    7000    311.38027    -43.26105 0.0034851739            1            1 
-    7050    286.82046   -14.171194 0.0034851739            1            1 
-    7100    302.81691    12.058085 0.0034851739            1            1 
-    7150    297.18018   -43.110658 0.0034851739            1            1 
-    7200    332.46131    26.051496 0.0034851739            1            1 
-    7250    262.72288    41.161451 0.0034851739            1            1 
-    7300    250.62739   -23.440907 0.0034851739            1            1 
-    7350    296.92141    35.869216 0.0034851739            1            1 
-    7400    245.06807   -13.467896 0.0034851739            1            1 
-    7450     272.2659   -23.292836 0.0034851739            1            1 
-    7500    209.05776    13.888665 0.0034851739            1            1 
-    7550    255.03716    4.9662624 0.0034851739            1            1 
-    7600    312.26011   -37.350427 0.0034851739            1            1 
-    7650     305.5823    55.208039 0.0034851739            1            1 
-    7700    325.13382   -18.370791 0.0034851739            1            1 
-    7750    363.24898   -22.473126 0.0034851739            1            1 
-    7800    350.19254    26.792307 0.0034851739            1            1 
-    7850    271.76418   -17.843445 0.0034851739            1            1 
-    7900    272.70301   -11.709349 0.0034851739            1            1 
-    7950     298.5993   -12.736235 0.0034851739            1            1 
-    8000    274.52611    49.657345 0.0034851739            1            1 
-    8050    304.73711  -0.52485689 0.0034851739            1            1 
-    8100    328.29239   -39.901891 0.0034851739            1            1 
-    8150    406.52096    2.8669076 0.0034851739            1            1 
-    8200    332.17309   -51.168754 0.0034851739            1            1 
-    8250    354.68419    53.003157 0.0034851739            1            1 
-    8300    337.28934    20.766408 0.0034851739            1            1 
-    8350    361.81133   -54.159227 0.0034851739            1            1 
-    8400    305.59597    24.011667 0.0034851739            1            1 
-    8450    303.25823     4.423341 0.0034851739            1            1 
-    8500    253.50747   -11.026949 0.0034851739            1            1 
-    8550    277.13504    23.204625 0.0034851739            1            1 
-    8600    291.40211   -22.253861 0.0034851739            1            1 
-    8650    307.93765     32.14162 0.0034851739            1            1 
-    8700     309.1529   0.36279434 0.0034851739            1            1 
-    8750    355.10326    11.677219 0.0034851739            1            1 
-    8800    330.21328    19.235269 0.0034851739            1            1 
-    8850    241.29109    21.707386 0.0034851739            1            1 
-    8900    319.15363   -60.010115 0.0034851739            1            1 
-    8950    308.88552   -57.637014 0.0034851739            1            1 
-    9000    272.22373     51.15837 0.0034851739            1            1 
-    9050    248.84947    7.3390565 0.0034851739            1            1 
-    9100    221.91564    48.387079 0.0034851739            1            1 
-    9150    298.03506    2.9058639 0.0034851739            1            1 
-    9200    274.25114   -24.597819 0.0034851739            1            1 
-    9250    334.08373    5.1079577 0.0034851739            1            1 
-    9300    383.07285   -23.274763 0.0034851739            1            1 
-    9350    335.00581     20.94212 0.0034851739            1            1 
-    9400    309.23862    34.074744 0.0034851739            1            1 
-    9450    312.62262   -28.468057 0.0034851739            1            1 
-    9500    324.54274     2.851136 0.0034851739            1            1 
-    9550    313.32781    22.468182 0.0034851739            1            1 
-    9600    269.04372     4.064934 0.0034851739            1            1 
-    9650    270.98476   -21.520127 0.0034851739            1            1 
-    9700     236.8736    16.250728 0.0034851739            1            1 
-    9750    333.94686    1.6864148 0.0034851739            1            1 
-    9800    330.91875    12.150018 0.0034851739            1            1 
-    9850     343.8603    25.338853 0.0034851739            1            1 
-    9900    330.93364   -28.292992 0.0034851739            1            1 
-    9950    291.25518    25.795948 0.0034851739            1            1 
-   10000    319.25565    25.323846 0.0034851739            1            1 
-Loop time of 3.55353 on 4 procs for 10000 steps with 44 atoms
-
-Performance: 243.139 ns/day, 0.099 hours/ns, 2814.105 timesteps/s
-93.4% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.0030422  | 0.10454    | 0.35211    |  44.8 |  2.94
-Bond    | 0.0063896  | 0.29222    | 0.94356    |  71.3 |  8.22
-Kspace  | 0.88508    | 1.6486     | 1.979      |  35.1 | 46.39
-Neigh   | 0.61154    | 0.62212    | 0.63307    |   1.0 | 17.51
-Comm    | 0.18944    | 0.24549    | 0.29196    |   7.9 |  6.91
-Output  | 0.0050066  | 0.011804   | 0.032134   |  10.8 |  0.33
-Modify  | 0.52282    | 0.60522    | 0.69588    |   7.9 | 17.03
-Other   |            | 0.02359    |            |       |  0.66
-
-Nlocal:    11 ave 44 max 0 min
-Histogram: 3 0 0 0 0 0 0 0 0 1
-Nghost:    33 ave 44 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 3
-Neighs:    205.75 ave 823 max 0 min
-Histogram: 3 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 823
-Ave neighs/atom = 18.7045
-Ave special neighs/atom = 9.77273
-Neighbor list builds = 10000
-Dangerous builds = 0
-
-# write_restart restart_longrun
-# write_data restart_longrun.data
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:03
diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1
new file mode 100644
index 0000000000..de1167c652
--- /dev/null
+++ b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1
@@ -0,0 +1,148 @@
+LAMMPS (5 Jun 2019)
+Reading data file ...
+  orthogonal box = (-25 -25 -25) to (25 25 25)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  44 atoms
+  reading velocities ...
+  44 velocities
+  scanning bonds ...
+  9 = max bonds/atom
+  scanning angles ...
+  21 = max angles/atom
+  scanning dihedrals ...
+  29 = max dihedrals/atom
+  scanning impropers ...
+  29 = max impropers/atom
+  reading bonds ...
+  42 bonds
+  reading angles ...
+  74 angles
+  reading dihedrals ...
+  100 dihedrals
+  reading impropers ...
+  44 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:   0          0          0         
+  special bond factors coul: 0          0          0         
+  4 = max # of 1-2 neighbors
+  6 = max # of 1-3 neighbors
+  12 = max # of 1-4 neighbors
+  41 = max # of special neighbors
+  special bonds CPU = 0.000181113 secs
+  read_data CPU = 0.0251833 secs
+Read molecule mol1:
+  18 atoms with max type 8
+  16 bonds with max type 14
+  25 angles with max type 28
+  23 dihedrals with max type 36
+  14 impropers with max type 11
+Read molecule mol2:
+  18 atoms with max type 9
+  17 bonds with max type 13
+  31 angles with max type 27
+  39 dihedrals with max type 33
+  20 impropers with max type 1
+Read molecule mol3:
+  15 atoms with max type 9
+  14 bonds with max type 13
+  25 angles with max type 27
+  30 dihedrals with max type 33
+  16 impropers with max type 1
+Read molecule mol4:
+  15 atoms with max type 11
+  13 bonds with max type 15
+  19 angles with max type 29
+  16 dihedrals with max type 32
+  10 impropers with max type 13
+WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785)
+WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785)
+dynamic group bond_react_MASTER_group defined
+dynamic group statted_grp_REACT defined
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (../kspace.cpp:319)
+  G vector (1/distance) = 0.0534597
+  grid = 2 2 2
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0402256
+  estimated relative force accuracy = 0.000121138
+  using double precision FFTs
+  3d grid and FFT values/proc = 343 8
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.5
+  ghost atom cutoff = 10.5
+  binsize = 5.25, bins = 10 10 10
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/class2/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) fix bond/react, occasional, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Setting up Verlet run ...
+  Unit style    : real
+  Current step  : 0
+  Time step     : 1
+WARNING: Inconsistent image flags (../domain.cpp:784)
+Per MPI rank memory allocation (min/avg/max) = 34.41 | 34.41 | 34.41 Mbytes
+Step Temp Press Density f_myrxns[1] f_myrxns[2] 
+       0          300    346.78165 0.0034851739            0            0 
+      50    293.70542   -52.547388 0.0034851739            1            0 
+     100    276.36755     54.81826 0.0034851739            1            1 
+     150    448.65869    16.874435 0.0034851739            1            1 
+     200    379.84257    11.578545 0.0034851739            1            1 
+     250    298.21983    90.656585 0.0034851739            1            1 
+     300     333.3111   -30.139607 0.0034851739            1            1 
+     350    266.57108    6.4505134 0.0034851739            1            1 
+     400    264.05476    10.513204 0.0034851739            1            1 
+     450    250.70418   -18.635379 0.0034851739            1            1 
+     500    261.21632    10.231013 0.0034851739            1            1 
+     550    309.89024   -8.8299506 0.0034851739            1            1 
+     600    373.45851    30.368993 0.0034851739            1            1 
+     650    338.26242    9.0362267 0.0034851739            1            1 
+     700    295.67794   -5.6007538 0.0034851739            1            1 
+     750    310.86563   -59.228181 0.0034851739            1            1 
+     800    286.22678   -9.9022407 0.0034851739            1            1 
+     850    218.42135    27.845352 0.0034851739            1            1 
+     900    259.62551    24.216336 0.0034851739            1            1 
+     950    250.21307   -14.560985 0.0034851739            1            1 
+    1000    274.29245  -0.38768626 0.0034851739            1            1 
+Loop time of 0.341061 on 1 procs for 1000 steps with 44 atoms
+
+Performance: 253.327 ns/day, 0.095 hours/ns, 2932.025 timesteps/s
+87.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.031135   | 0.031135   | 0.031135   |   0.0 |  9.13
+Bond    | 0.12623    | 0.12623    | 0.12623    |   0.0 | 37.01
+Kspace  | 0.036491   | 0.036491   | 0.036491   |   0.0 | 10.70
+Neigh   | 0.046395   | 0.046395   | 0.046395   |   0.0 | 13.60
+Comm    | 0.0025396  | 0.0025396  | 0.0025396  |   0.0 |  0.74
+Output  | 0.07775    | 0.07775    | 0.07775    |   0.0 | 22.80
+Modify  | 0.019219   | 0.019219   | 0.019219   |   0.0 |  5.64
+Other   |            | 0.001306   |            |       |  0.38
+
+Nlocal:    44 ave 44 max 44 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    2 ave 2 max 2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    740 ave 740 max 740 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 740
+Ave neighs/atom = 16.8182
+Ave special neighs/atom = 9.77273
+Neighbor list builds = 1000
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00
diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4
new file mode 100644
index 0000000000..b9c7a3ba15
--- /dev/null
+++ b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4
@@ -0,0 +1,148 @@
+LAMMPS (5 Jun 2019)
+Reading data file ...
+  orthogonal box = (-25 -25 -25) to (25 25 25)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  44 atoms
+  reading velocities ...
+  44 velocities
+  scanning bonds ...
+  9 = max bonds/atom
+  scanning angles ...
+  21 = max angles/atom
+  scanning dihedrals ...
+  29 = max dihedrals/atom
+  scanning impropers ...
+  29 = max impropers/atom
+  reading bonds ...
+  42 bonds
+  reading angles ...
+  74 angles
+  reading dihedrals ...
+  100 dihedrals
+  reading impropers ...
+  44 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:   0          0          0         
+  special bond factors coul: 0          0          0         
+  4 = max # of 1-2 neighbors
+  6 = max # of 1-3 neighbors
+  12 = max # of 1-4 neighbors
+  41 = max # of special neighbors
+  special bonds CPU = 0.000178751 secs
+  read_data CPU = 0.0385782 secs
+Read molecule mol1:
+  18 atoms with max type 8
+  16 bonds with max type 14
+  25 angles with max type 28
+  23 dihedrals with max type 36
+  14 impropers with max type 11
+Read molecule mol2:
+  18 atoms with max type 9
+  17 bonds with max type 13
+  31 angles with max type 27
+  39 dihedrals with max type 33
+  20 impropers with max type 1
+Read molecule mol3:
+  15 atoms with max type 9
+  14 bonds with max type 13
+  25 angles with max type 27
+  30 dihedrals with max type 33
+  16 impropers with max type 1
+Read molecule mol4:
+  15 atoms with max type 11
+  13 bonds with max type 15
+  19 angles with max type 29
+  16 dihedrals with max type 32
+  10 impropers with max type 13
+WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785)
+WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785)
+dynamic group bond_react_MASTER_group defined
+dynamic group statted_grp_REACT defined
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (../kspace.cpp:319)
+  G vector (1/distance) = 0.0534597
+  grid = 2 2 2
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0402256
+  estimated relative force accuracy = 0.000121138
+  using double precision FFTs
+  3d grid and FFT values/proc = 252 2
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.5
+  ghost atom cutoff = 10.5
+  binsize = 5.25, bins = 10 10 10
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/class2/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) fix bond/react, occasional, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Setting up Verlet run ...
+  Unit style    : real
+  Current step  : 0
+  Time step     : 1
+WARNING: Inconsistent image flags (../domain.cpp:784)
+Per MPI rank memory allocation (min/avg/max) = 34.42 | 34.77 | 35.45 Mbytes
+Step Temp Press Density f_myrxns[1] f_myrxns[2] 
+       0          300    346.78165 0.0034851739            0            0 
+      50    293.70542   -52.547388 0.0034851739            1            0 
+     100    276.36755     54.81826 0.0034851739            1            1 
+     150    448.65869    16.874435 0.0034851739            1            1 
+     200    379.84257    11.578545 0.0034851739            1            1 
+     250    298.21983    90.656585 0.0034851739            1            1 
+     300     333.3111   -30.139607 0.0034851739            1            1 
+     350    266.57108    6.4505134 0.0034851739            1            1 
+     400    264.05476    10.513204 0.0034851739            1            1 
+     450    250.70418   -18.635379 0.0034851739            1            1 
+     500    261.21632    10.231013 0.0034851739            1            1 
+     550    309.89024   -8.8299506 0.0034851739            1            1 
+     600    373.45851    30.368993 0.0034851739            1            1 
+     650    338.26242    9.0362267 0.0034851739            1            1 
+     700    295.67794   -5.6007538 0.0034851739            1            1 
+     750    310.86563   -59.228181 0.0034851739            1            1 
+     800    286.22678   -9.9022407 0.0034851739            1            1 
+     850    218.42135    27.845352 0.0034851739            1            1 
+     900    259.62551    24.216336 0.0034851739            1            1 
+     950    250.21307   -14.560985 0.0034851739            1            1 
+    1000    274.29245  -0.38768626 0.0034851739            1            1 
+Loop time of 0.271242 on 4 procs for 1000 steps with 44 atoms
+
+Performance: 318.535 ns/day, 0.075 hours/ns, 3686.747 timesteps/s
+98.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.00023773 | 0.0077322  | 0.016042   |   8.4 |  2.85
+Bond    | 0.00073385 | 0.032108   | 0.08446    |  19.4 | 11.84
+Kspace  | 0.041659   | 0.098095   | 0.13373    |  12.3 | 36.16
+Neigh   | 0.028894   | 0.029247   | 0.029558   |   0.1 | 10.78
+Comm    | 0.012367   | 0.013642   | 0.01503    |   0.9 |  5.03
+Output  | 0.032475   | 0.040504   | 0.061019   |   5.9 | 14.93
+Modify  | 0.032934   | 0.049086   | 0.0577     |   4.3 | 18.10
+Other   |            | 0.0008281  |            |       |  0.31
+
+Nlocal:    11 ave 21 max 0 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Nghost:    32.5 ave 43 max 23 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    185 ave 376 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 740
+Ave neighs/atom = 16.8182
+Ave special neighs/atom = 9.77273
+Neighbor list builds = 1000
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00
diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1
new file mode 100644
index 0000000000..14cac1dfad
--- /dev/null
+++ b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1
@@ -0,0 +1,147 @@
+LAMMPS (5 Jun 2019)
+Reading data file ...
+  orthogonal box = (-25 -25 -25) to (25 25 25)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  44 atoms
+  reading velocities ...
+  44 velocities
+  scanning bonds ...
+  9 = max bonds/atom
+  scanning angles ...
+  21 = max angles/atom
+  scanning dihedrals ...
+  29 = max dihedrals/atom
+  scanning impropers ...
+  29 = max impropers/atom
+  reading bonds ...
+  42 bonds
+  reading angles ...
+  74 angles
+  reading dihedrals ...
+  100 dihedrals
+  reading impropers ...
+  44 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:   0          0          0         
+  special bond factors coul: 0          0          0         
+  4 = max # of 1-2 neighbors
+  6 = max # of 1-3 neighbors
+  12 = max # of 1-4 neighbors
+  41 = max # of special neighbors
+  special bonds CPU = 0.000217102 secs
+  read_data CPU = 0.00630778 secs
+Read molecule mol1:
+  18 atoms with max type 8
+  16 bonds with max type 14
+  25 angles with max type 28
+  23 dihedrals with max type 36
+  14 impropers with max type 11
+Read molecule mol2:
+  18 atoms with max type 9
+  17 bonds with max type 13
+  31 angles with max type 27
+  39 dihedrals with max type 33
+  20 impropers with max type 1
+Read molecule mol3:
+  15 atoms with max type 9
+  14 bonds with max type 13
+  25 angles with max type 27
+  30 dihedrals with max type 33
+  16 impropers with max type 1
+Read molecule mol4:
+  15 atoms with max type 11
+  13 bonds with max type 15
+  19 angles with max type 29
+  16 dihedrals with max type 32
+  10 impropers with max type 13
+WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785)
+WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785)
+dynamic group bond_react_MASTER_group defined
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (../kspace.cpp:319)
+  G vector (1/distance) = 0.0534597
+  grid = 2 2 2
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0402256
+  estimated relative force accuracy = 0.000121138
+  using double precision FFTs
+  3d grid and FFT values/proc = 343 8
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.5
+  ghost atom cutoff = 10.5
+  binsize = 5.25, bins = 10 10 10
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/class2/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) fix bond/react, occasional, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Setting up Verlet run ...
+  Unit style    : real
+  Current step  : 0
+  Time step     : 1
+WARNING: Inconsistent image flags (../domain.cpp:784)
+Per MPI rank memory allocation (min/avg/max) = 34.35 | 34.35 | 34.35 Mbytes
+Step Temp Press Density f_myrxns[1] f_myrxns[2] 
+       0          300    346.78165 0.0034851739            0            0 
+      50    416.49412   -20.293038 0.0034851739            1            0 
+     100    746.49323    91.912227 0.0034851739            1            1 
+     150    515.15907   -1.4024709 0.0034851739            1            1 
+     200    441.14572   -19.333087 0.0034851739            1            1 
+     250    376.40996    30.717679 0.0034851739            1            1 
+     300    326.15127   -3.0433799 0.0034851739            1            1 
+     350    326.21116     6.235391 0.0034851739            1            1 
+     400    366.48556    3.9807338 0.0034851739            1            1 
+     450    313.79097    7.6674629 0.0034851739            1            1 
+     500    278.89836    14.102052 0.0034851739            1            1 
+     550    267.50214    18.241417 0.0034851739            1            1 
+     600    276.28064    7.4649611 0.0034851739            1            1 
+     650    255.26713   -8.5258573 0.0034851739            1            1 
+     700    258.59752   -5.3341215 0.0034851739            1            1 
+     750    263.71264    33.369869 0.0034851739            1            1 
+     800    246.22976   -15.349137 0.0034851739            1            1 
+     850    255.93887    16.331669 0.0034851739            1            1 
+     900    239.72525  -0.20075789 0.0034851739            1            1 
+     950    213.73064     12.17619 0.0034851739            1            1 
+    1000    218.25094   -9.0955642 0.0034851739            1            1 
+Loop time of 0.348252 on 1 procs for 1000 steps with 44 atoms
+
+Performance: 248.096 ns/day, 0.097 hours/ns, 2871.483 timesteps/s
+91.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.031941   | 0.031941   | 0.031941   |   0.0 |  9.17
+Bond    | 0.13031    | 0.13031    | 0.13031    |   0.0 | 37.42
+Kspace  | 0.037554   | 0.037554   | 0.037554   |   0.0 | 10.78
+Neigh   | 0.047397   | 0.047397   | 0.047397   |   0.0 | 13.61
+Comm    | 0.0025814  | 0.0025814  | 0.0025814  |   0.0 |  0.74
+Output  | 0.083526   | 0.083526   | 0.083526   |   0.0 | 23.98
+Modify  | 0.013602   | 0.013602   | 0.013602   |   0.0 |  3.91
+Other   |            | 0.001336   |            |       |  0.38
+
+Nlocal:    44 ave 44 max 44 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3 ave 3 max 3 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    818 ave 818 max 818 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 818
+Ave neighs/atom = 18.5909
+Ave special neighs/atom = 9.77273
+Neighbor list builds = 1000
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00
diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4
new file mode 100644
index 0000000000..6b13dd60d3
--- /dev/null
+++ b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4
@@ -0,0 +1,147 @@
+LAMMPS (5 Jun 2019)
+Reading data file ...
+  orthogonal box = (-25 -25 -25) to (25 25 25)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  44 atoms
+  reading velocities ...
+  44 velocities
+  scanning bonds ...
+  9 = max bonds/atom
+  scanning angles ...
+  21 = max angles/atom
+  scanning dihedrals ...
+  29 = max dihedrals/atom
+  scanning impropers ...
+  29 = max impropers/atom
+  reading bonds ...
+  42 bonds
+  reading angles ...
+  74 angles
+  reading dihedrals ...
+  100 dihedrals
+  reading impropers ...
+  44 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:   0          0          0         
+  special bond factors coul: 0          0          0         
+  4 = max # of 1-2 neighbors
+  6 = max # of 1-3 neighbors
+  12 = max # of 1-4 neighbors
+  41 = max # of special neighbors
+  special bonds CPU = 0.000163256 secs
+  read_data CPU = 0.0244579 secs
+Read molecule mol1:
+  18 atoms with max type 8
+  16 bonds with max type 14
+  25 angles with max type 28
+  23 dihedrals with max type 36
+  14 impropers with max type 11
+Read molecule mol2:
+  18 atoms with max type 9
+  17 bonds with max type 13
+  31 angles with max type 27
+  39 dihedrals with max type 33
+  20 impropers with max type 1
+Read molecule mol3:
+  15 atoms with max type 9
+  14 bonds with max type 13
+  25 angles with max type 27
+  30 dihedrals with max type 33
+  16 impropers with max type 1
+Read molecule mol4:
+  15 atoms with max type 11
+  13 bonds with max type 15
+  19 angles with max type 29
+  16 dihedrals with max type 32
+  10 impropers with max type 13
+WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785)
+WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785)
+dynamic group bond_react_MASTER_group defined
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (../kspace.cpp:319)
+  G vector (1/distance) = 0.0534597
+  grid = 2 2 2
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0402256
+  estimated relative force accuracy = 0.000121138
+  using double precision FFTs
+  3d grid and FFT values/proc = 252 2
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.5
+  ghost atom cutoff = 10.5
+  binsize = 5.25, bins = 10 10 10
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/class2/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) fix bond/react, occasional, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Setting up Verlet run ...
+  Unit style    : real
+  Current step  : 0
+  Time step     : 1
+WARNING: Inconsistent image flags (../domain.cpp:784)
+Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.69 | 34.37 Mbytes
+Step Temp Press Density f_myrxns[1] f_myrxns[2] 
+       0          300    346.78165 0.0034851739            0            0 
+      50    416.49412   -20.293038 0.0034851739            1            0 
+     100    746.49323    91.912227 0.0034851739            1            1 
+     150    515.15907   -1.4024709 0.0034851739            1            1 
+     200    441.14572   -19.333087 0.0034851739            1            1 
+     250    376.40996    30.717679 0.0034851739            1            1 
+     300    326.15127   -3.0433799 0.0034851739            1            1 
+     350    326.21116     6.235391 0.0034851739            1            1 
+     400    366.48556    3.9807338 0.0034851739            1            1 
+     450    313.79097    7.6674629 0.0034851739            1            1 
+     500    278.89836    14.102052 0.0034851739            1            1 
+     550    267.50214    18.241417 0.0034851739            1            1 
+     600    276.28064    7.4649611 0.0034851739            1            1 
+     650    255.26713   -8.5258573 0.0034851739            1            1 
+     700    258.59752   -5.3341215 0.0034851739            1            1 
+     750    263.71264    33.369869 0.0034851739            1            1 
+     800    246.22976   -15.349137 0.0034851739            1            1 
+     850    255.93887    16.331669 0.0034851739            1            1 
+     900    239.72525  -0.20075789 0.0034851739            1            1 
+     950    213.73064     12.17619 0.0034851739            1            1 
+    1000    218.25094   -9.0955642 0.0034851739            1            1 
+Loop time of 0.254903 on 4 procs for 1000 steps with 44 atoms
+
+Performance: 338.952 ns/day, 0.071 hours/ns, 3923.053 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.00014252 | 0.0090715  | 0.021332   |   9.6 |  3.56
+Bond    | 0.00047028 | 0.037261   | 0.10789    |  22.7 | 14.62
+Kspace  | 0.051006   | 0.12756    | 0.1693     |  13.6 | 50.04
+Neigh   | 0.035644   | 0.036088   | 0.036523   |   0.2 | 14.16
+Comm    | 0.013984   | 0.016074   | 0.018676   |   1.6 |  6.31
+Output  | 0.0002816  | 0.00033726 | 0.00044251 |   0.0 |  0.13
+Modify  | 0.023697   | 0.027803   | 0.033552   |   2.5 | 10.91
+Other   |            | 0.0007123  |            |       |  0.28
+
+Nlocal:    11 ave 29 max 0 min
+Histogram: 1 1 0 0 1 0 0 0 0 1
+Nghost:    25 ave 31 max 12 min
+Histogram: 1 0 0 0 0 0 0 0 2 1
+Neighs:    204.5 ave 443 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+
+Total # of neighbors = 818
+Ave neighs/atom = 18.5909
+Ave special neighs/atom = 9.77273
+Neighbor list builds = 1000
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00

From 39f5b8c734af3e2408656f473638dcf39400babc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 1 Jul 2019 04:16:00 -0400
Subject: [PATCH 375/760] transform POEMS library to conform to IWYU
 conventions

---
 lib/poems/body.cpp            | 14 ++++++++++++--
 lib/poems/body.h              | 20 +++++++++-----------
 lib/poems/body23joint.cpp     | 16 ++++++++--------
 lib/poems/body23joint.h       |  6 ++----
 lib/poems/colmatmap.h         |  3 +++
 lib/poems/colmatrix.cpp       |  3 +--
 lib/poems/colmatrix.h         |  3 ++-
 lib/poems/eulerparameters.cpp |  4 ++++
 lib/poems/eulerparameters.h   |  6 +++---
 lib/poems/fastmatrixops.cpp   | 13 +++++++++++--
 lib/poems/fastmatrixops.h     | 11 ++++++++++-
 lib/poems/fixedpoint.cpp      |  3 +++
 lib/poems/fixedpoint.h        |  2 ++
 lib/poems/freebodyjoint.cpp   | 12 ++++++++----
 lib/poems/freebodyjoint.h     |  3 +++
 lib/poems/inertialframe.cpp   |  4 +++-
 lib/poems/inertialframe.h     |  3 +++
 lib/poems/joint.cpp           | 19 +++++++++++++++----
 lib/poems/joint.h             |  9 +++++++--
 lib/poems/mat3x3.cpp          |  3 ++-
 lib/poems/mat3x3.h            |  3 +--
 lib/poems/mat4x4.cpp          |  2 ++
 lib/poems/mat4x4.h            |  4 +++-
 lib/poems/mat6x6.cpp          |  2 ++
 lib/poems/mat6x6.h            |  3 ++-
 lib/poems/matrix.h            |  2 ++
 lib/poems/matrixfun.cpp       | 10 ++++++++--
 lib/poems/matrixfun.h         | 18 +++++++++++++-----
 lib/poems/mixedjoint.cpp      | 11 ++++++++---
 lib/poems/mixedjoint.h        |  4 ++++
 lib/poems/norm.cpp            |  6 ++++++
 lib/poems/norm.h              |  7 +++++--
 lib/poems/onbody.cpp          |  7 +++++--
 lib/poems/onbody.h            | 12 +++++++-----
 lib/poems/onfunctions.cpp     |  9 +++++++--
 lib/poems/onfunctions.h       |  5 ++++-
 lib/poems/onsolver.cpp        | 14 +++++++++++---
 lib/poems/onsolver.h          |  4 +++-
 lib/poems/particle.cpp        |  1 -
 lib/poems/particle.h          |  2 ++
 lib/poems/poemstreenode.h     |  6 ------
 lib/poems/point.cpp           |  4 +++-
 lib/poems/prismaticjoint.cpp  |  4 ++++
 lib/poems/prismaticjoint.h    |  4 +++-
 lib/poems/revolutejoint.cpp   |  4 ++++
 lib/poems/revolutejoint.h     |  5 +++--
 lib/poems/rigidbody.cpp       |  3 ++-
 lib/poems/rigidbody.h         |  2 ++
 lib/poems/rowmatrix.cpp       |  2 +-
 lib/poems/rowmatrix.h         |  3 +++
 lib/poems/solver.cpp          |  3 ++-
 lib/poems/solver.h            |  4 ++--
 lib/poems/sphericaljoint.cpp  | 10 +++++++---
 lib/poems/sphericaljoint.h    |  6 ++----
 lib/poems/system.cpp          | 19 ++++++++++++++++++-
 lib/poems/system.h            | 25 +------------------------
 lib/poems/vect3.cpp           |  9 +++++++++
 lib/poems/vect3.h             |  4 ++++
 lib/poems/vect4.cpp           |  2 ++
 lib/poems/vect4.h             |  4 +++-
 lib/poems/vect6.cpp           |  2 ++
 lib/poems/vect6.h             |  3 +++
 lib/poems/workspace.cpp       | 19 +++++++++++++++----
 lib/poems/workspace.h         |  9 ---------
 64 files changed, 301 insertions(+), 138 deletions(-)

diff --git a/lib/poems/body.cpp b/lib/poems/body.cpp
index 4ef05dd1e6..487d5e1ab7 100644
--- a/lib/poems/body.cpp
+++ b/lib/poems/body.cpp
@@ -14,9 +14,19 @@
  *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
- 
-#include "bodies.h"
+
+#include <iostream>
+
+#include "body.h"
+#include "inertialframe.h"
+#include "mat3x3.h"
+#include "particle.h"
+#include "poemslist.h"
 #include "point.h"
+#include "rigidbody.h"
+#include "vect3.h"
+
+class Joint;
 
 using namespace std;
 
diff --git a/lib/poems/body.h b/lib/poems/body.h
index f8e0f6a5a3..06a9c72417 100644
--- a/lib/poems/body.h
+++ b/lib/poems/body.h
@@ -19,13 +19,11 @@
 #ifndef BODY_H
 #define BODY_H
 
-#include "poemslist.h"
 #include <iostream>
+#include "poemslist.h"
 #include "poemsobject.h"
-
-#include "matrices.h"
-
-
+#include "mat3x3.h"
+#include "vect3.h"
 
 // emumerated type
 enum BodyType {
@@ -33,16 +31,16 @@ enum BodyType {
   PARTICLE = 1,
   RIGIDBODY = 2
 };
-  
+
 class Point;
 class Joint;
-class CompBody;
+
 
 class Body : public POEMSObject {
 public:
   double mass;
   Mat3x3 inertia;
-  
+
   Vect3 r;
   Vect3 v;
   Vect3 v_k;
@@ -54,13 +52,13 @@ public:
   Vect3 alpha;
   Vect3 alpha_t;
   double KE;
-  
+
 
   List<Joint> joints;
   List<Point> points;
 
   Body();
-  
+
   bool ReadIn(std::istream& in);
   void WriteOut(std::ostream& out);
   bool ReadInPoints(std::istream& in);
@@ -68,7 +66,7 @@ public:
   Point* GetPoint(int p);
   void AddJoint(Joint* joint);
   void AddPoint(Point* point);
-  
+
   virtual bool ReadInBodyData(std::istream& in) = 0;
   virtual void WriteOutBodyData(std::ostream& out) = 0;
   virtual ~Body();
diff --git a/lib/poems/body23joint.cpp b/lib/poems/body23joint.cpp
index 8cd0a95bca..7aa761fe2a 100644
--- a/lib/poems/body23joint.cpp
+++ b/lib/poems/body23joint.cpp
@@ -14,18 +14,18 @@
  *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
- 
 
+#include <iostream>
 #include "body23joint.h"
-#include "point.h"
-#include "matrixfun.h"
 #include "body.h"
-#include "fastmatrixops.h"
-#include "norm.h"
+#include "colmatrix.h"
 #include "eulerparameters.h"
-#include "matrices.h"
-#include <iomanip>
-
+#include "fastmatrixops.h"
+#include "mat3x3.h"
+#include "matrixfun.h"
+#include "point.h"
+#include "vect3.h"
+#include "virtualmatrix.h"
 
 Body23Joint::Body23Joint(){
   DimQandU(4,2);
diff --git a/lib/poems/body23joint.h b/lib/poems/body23joint.h
index 60253ac8a4..c47cdfb9de 100644
--- a/lib/poems/body23joint.h
+++ b/lib/poems/body23joint.h
@@ -18,11 +18,9 @@
 #ifndef BODY23JOINT_H
 #define BODY23JOINT_H
 
+#include <iostream>
 #include "joint.h"
-#include "vect3.h"
-#include "mat3x3.h"
-
-
+#include "matrix.h"
 
 class Body23Joint : public Joint  {
   Matrix const_sP;
diff --git a/lib/poems/colmatmap.h b/lib/poems/colmatmap.h
index 3a6267a247..6d84870046 100644
--- a/lib/poems/colmatmap.h
+++ b/lib/poems/colmatmap.h
@@ -19,7 +19,10 @@
 #ifndef COLMATMAP_H
 #define COLMATMAP_H
 
+#include <iostream>
+
 #include "virtualcolmatrix.h"
+#include "virtualmatrix.h"
 
 class ColMatrix;
 
diff --git a/lib/poems/colmatrix.cpp b/lib/poems/colmatrix.cpp
index dc6f49be2b..e7ae98a368 100644
--- a/lib/poems/colmatrix.cpp
+++ b/lib/poems/colmatrix.cpp
@@ -16,9 +16,8 @@
  *_________________________________________________________________________*/
 
 #include "colmatrix.h"
-#include "rowmatrix.h"
+
 #include <iostream>
-#include <cmath>
 #include <cstdlib>
 
 using namespace std;
diff --git a/lib/poems/colmatrix.h b/lib/poems/colmatrix.h
index 11fd85a928..70f13356e2 100644
--- a/lib/poems/colmatrix.h
+++ b/lib/poems/colmatrix.h
@@ -19,8 +19,9 @@
 #ifndef COLMATRIX_H
 #define COLMATRIX_H
 
+#include <iostream>
 #include "virtualcolmatrix.h"
-#include "colmatmap.h"
+#include "virtualmatrix.h"
 
 class Matrix;
 class Vect6;
diff --git a/lib/poems/eulerparameters.cpp b/lib/poems/eulerparameters.cpp
index 032bc7da82..f698c40b3a 100644
--- a/lib/poems/eulerparameters.cpp
+++ b/lib/poems/eulerparameters.cpp
@@ -16,8 +16,12 @@
  *_________________________________________________________________________*/
 
 #include "eulerparameters.h"
+
 #include <cmath>
 
+#include "colmatrix.h"
+#include "mat3x3.h"
+
 using namespace std;
 
 void EP_Derivatives(ColMatrix& q, ColMatrix& u, ColMatrix& qdot){  
diff --git a/lib/poems/eulerparameters.h b/lib/poems/eulerparameters.h
index 029ade4b78..2e69a85fb9 100644
--- a/lib/poems/eulerparameters.h
+++ b/lib/poems/eulerparameters.h
@@ -14,12 +14,12 @@
  *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
- 
+
 #ifndef EULERPARAMETERS_H
 #define EULERPARAMETERS_H
 
-#include "colmatrix.h"
-#include "mat3x3.h"
+class ColMatrix;
+class Mat3x3;
 
 void EP_Derivatives(ColMatrix& q, ColMatrix& u, ColMatrix& qdot);
 
diff --git a/lib/poems/fastmatrixops.cpp b/lib/poems/fastmatrixops.cpp
index 782381a706..e6c81f0659 100644
--- a/lib/poems/fastmatrixops.cpp
+++ b/lib/poems/fastmatrixops.cpp
@@ -15,10 +15,19 @@
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
-#include <iostream>
-#include "fastmatrixops.h"
 #include <cmath>
 
+#include "fastmatrixops.h"
+#include "colmatmap.h"
+#include "colmatrix.h"
+#include "mat3x3.h"
+#include "mat4x4.h"
+#include "mat6x6.h"
+#include "matrix.h"
+#include "vect3.h"
+#include "vect4.h"
+#include "vect6.h"
+
 using namespace std;
 
 //
diff --git a/lib/poems/fastmatrixops.h b/lib/poems/fastmatrixops.h
index e7ccdbd0ca..b2784a6e53 100644
--- a/lib/poems/fastmatrixops.h
+++ b/lib/poems/fastmatrixops.h
@@ -17,7 +17,16 @@
 
 #ifndef FASTMATRIXOPS_H
 #define FASTMATRIXOPS_H
-#include "matrices.h"
+
+class ColMatMap;
+class ColMatrix;
+class Mat3x3;
+class Mat4x4;
+class Mat6x6;
+class Matrix;
+class Vect3;
+class Vect4;
+class Vect6;
 
 void FastCross(Vect3& a, Vect3& b, Vect3& c);
 void FastSimpleRotation(Vect3& v, double q, Mat3x3& C);
diff --git a/lib/poems/fixedpoint.cpp b/lib/poems/fixedpoint.cpp
index 8600882393..238ddfed70 100644
--- a/lib/poems/fixedpoint.cpp
+++ b/lib/poems/fixedpoint.cpp
@@ -17,9 +17,12 @@
 
 
 #include "fixedpoint.h"
+
 #include <iostream>
 #include <iomanip>
 
+#include "virtualmatrix.h"
+
 using namespace std;
 
 FixedPoint::FixedPoint(){
diff --git a/lib/poems/fixedpoint.h b/lib/poems/fixedpoint.h
index b5ecb23906..fb8f23b0ae 100644
--- a/lib/poems/fixedpoint.h
+++ b/lib/poems/fixedpoint.h
@@ -19,6 +19,8 @@
 #ifndef FIXEDPOINT_H
 #define FIXEDPOINT_H
 
+#include <iostream>
+
 #include "point.h"
 #include "vect3.h"
 
diff --git a/lib/poems/freebodyjoint.cpp b/lib/poems/freebodyjoint.cpp
index d00f0bdb98..e6c59340f3 100644
--- a/lib/poems/freebodyjoint.cpp
+++ b/lib/poems/freebodyjoint.cpp
@@ -16,14 +16,18 @@
  *_________________________________________________________________________*/
  
 #include "freebodyjoint.h"
-#include "point.h"
+
+#include <iostream>
+
 #include "matrixfun.h"
 #include "body.h"
 #include "fastmatrixops.h"
-#include "norm.h"
 #include "eulerparameters.h"
-#include "matrices.h"
-#include <iomanip>
+#include "colmatrix.h"
+#include "mat3x3.h"
+#include "mat6x6.h"
+#include "vect3.h"
+#include "virtualmatrix.h"
    
 
 FreeBodyJoint::FreeBodyJoint(){
diff --git a/lib/poems/freebodyjoint.h b/lib/poems/freebodyjoint.h
index 27cacf7dc6..10574847e1 100644
--- a/lib/poems/freebodyjoint.h
+++ b/lib/poems/freebodyjoint.h
@@ -18,7 +18,10 @@
 #ifndef FREEBODYJOINT_H
 #define FREEBODYJOINT_H
 
+#include <iostream>
+
 #include "joint.h"
+#include "matrix.h"
 
 
 class FreeBodyJoint : public Joint{
diff --git a/lib/poems/inertialframe.cpp b/lib/poems/inertialframe.cpp
index 6c97b2f584..98ec820e7f 100644
--- a/lib/poems/inertialframe.cpp
+++ b/lib/poems/inertialframe.cpp
@@ -16,7 +16,9 @@
  *_________________________________________________________________________*/
 
 #include "inertialframe.h"
-#include "fixedpoint.h"
+
+#include "mat3x3.h"
+#include "virtualmatrix.h"
 
 using namespace std;
 
diff --git a/lib/poems/inertialframe.h b/lib/poems/inertialframe.h
index 08d0279a1e..3620641537 100644
--- a/lib/poems/inertialframe.h
+++ b/lib/poems/inertialframe.h
@@ -19,7 +19,10 @@
 #ifndef INERTIALFRAME_H
 #define INERTIALFRAME_H
 
+#include <iostream>
+
 #include "body.h"
+#include "vect3.h"
 
 
 class InertialFrame : public Body  {
diff --git a/lib/poems/joint.cpp b/lib/poems/joint.cpp
index 3bdd7b5fcd..ff24d5ebf5 100644
--- a/lib/poems/joint.cpp
+++ b/lib/poems/joint.cpp
@@ -16,13 +16,24 @@
  *_________________________________________________________________________*/
 
 
-#include "joints.h"
+#include <cstdlib>
+#include <iomanip>
+#include <iostream>
+
 #include "body.h"
 #include "point.h"
-#include <string>
-#include "matrixfun.h"
 #include "fastmatrixops.h"
-#include <iomanip>
+#include "body23joint.h"
+#include "colmatrix.h"
+#include "freebodyjoint.h"
+#include "joint.h"
+#include "mat3x3.h"
+#include "matrix.h"
+#include "mixedjoint.h"
+#include "prismaticjoint.h"
+#include "revolutejoint.h"
+#include "sphericaljoint.h"
+#include "virtualmatrix.h"
 
 using namespace std;
 
diff --git a/lib/poems/joint.h b/lib/poems/joint.h
index 17122af775..958805c4b5 100644
--- a/lib/poems/joint.h
+++ b/lib/poems/joint.h
@@ -18,9 +18,14 @@
 #ifndef JOINT_H
 #define JOINT_H
 
-#include "poemsobject.h"
 #include <iostream>
-#include "matrices.h"
+#include "poemsobject.h"
+#include "colmatrix.h"
+#include "mat3x3.h"
+#include "matrix.h"
+#include "vect3.h"
+
+class VirtualMatrix;
 
 enum JointType {
   XYZJOINT = 0,
diff --git a/lib/poems/mat3x3.cpp b/lib/poems/mat3x3.cpp
index df24d4b108..3d9f1adcca 100644
--- a/lib/poems/mat3x3.cpp
+++ b/lib/poems/mat3x3.cpp
@@ -16,8 +16,9 @@
  *_________________________________________________________________________*/
 
 
-#include "mat3x3.h"
 #include <cstdlib>
+#include <iostream>
+#include "mat3x3.h"
 
 using namespace std;
 
diff --git a/lib/poems/mat3x3.h b/lib/poems/mat3x3.h
index 4362b3ad9c..18abeadddc 100644
--- a/lib/poems/mat3x3.h
+++ b/lib/poems/mat3x3.h
@@ -18,12 +18,11 @@
 #ifndef MAT3X3_H
 #define MAT3X3_H
 
+#include <iostream>
 #include "virtualmatrix.h"
 
-
 class Vect3;
 class Mat6x6;
-class Matrix;
 class ColMatrix;
 
 class Mat3x3 : public VirtualMatrix  {
diff --git a/lib/poems/mat4x4.cpp b/lib/poems/mat4x4.cpp
index 4a611a6796..a6a587bc03 100644
--- a/lib/poems/mat4x4.cpp
+++ b/lib/poems/mat4x4.cpp
@@ -16,7 +16,9 @@
  *_________________________________________________________________________*/
 
 #include "mat4x4.h"
+
 #include <cstdlib>
+#include <iostream>
 
 using namespace std;
 
diff --git a/lib/poems/mat4x4.h b/lib/poems/mat4x4.h
index d7942b248e..c847f6e0d2 100644
--- a/lib/poems/mat4x4.h
+++ b/lib/poems/mat4x4.h
@@ -18,11 +18,13 @@
 #ifndef MAT4X4_H
 #define MAT4X4_H
 
+#include <iostream>
+
 #include "virtualmatrix.h"
 #include "matrix.h"
 
-
 class Vect4;
+class Matrix;
 
 class Mat4x4 : public VirtualMatrix  {
   double elements[4][4];
diff --git a/lib/poems/mat6x6.cpp b/lib/poems/mat6x6.cpp
index 16bffc5026..fdc917e03d 100644
--- a/lib/poems/mat6x6.cpp
+++ b/lib/poems/mat6x6.cpp
@@ -16,7 +16,9 @@
  *_________________________________________________________________________*/
 
 #include "mat6x6.h"
+
 #include <cstdlib>
+#include <iostream>
 
 using namespace std;
 
diff --git a/lib/poems/mat6x6.h b/lib/poems/mat6x6.h
index 11951b0442..5eaa4f803b 100644
--- a/lib/poems/mat6x6.h
+++ b/lib/poems/mat6x6.h
@@ -17,8 +17,9 @@
 
 #ifndef MAT6X6_H
 #define MAT6X6_H
-#include "virtualmatrix.h"
+#include <iostream>
 
+#include "virtualmatrix.h"
 
 class Matrix;
 class Mat3x3;
diff --git a/lib/poems/matrix.h b/lib/poems/matrix.h
index 63699b9835..8bd8110760 100644
--- a/lib/poems/matrix.h
+++ b/lib/poems/matrix.h
@@ -18,6 +18,8 @@
 #ifndef MATRIX_H
 #define MATRIX_H
 
+#include <iostream>
+
 #include "virtualmatrix.h"
 
 class Mat3x3;
diff --git a/lib/poems/matrixfun.cpp b/lib/poems/matrixfun.cpp
index d193114679..99fbae4ca1 100644
--- a/lib/poems/matrixfun.cpp
+++ b/lib/poems/matrixfun.cpp
@@ -16,9 +16,15 @@
  *_________________________________________________________________________*/
 
 #include "matrixfun.h"
-#include <cmath>
-#include "fastmatrixops.h"
+
 #include <cstdlib>
+#include <iostream>
+
+#include "fastmatrixops.h"
+#include "vect4.h"
+#include "virtualcolmatrix.h"
+#include "virtualmatrix.h"
+#include "virtualrowmatrix.h"
 
 using namespace std;
 
diff --git a/lib/poems/matrixfun.h b/lib/poems/matrixfun.h
index 600b608ad3..e9721eca7b 100644
--- a/lib/poems/matrixfun.h
+++ b/lib/poems/matrixfun.h
@@ -14,11 +14,22 @@
  *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
- 
+
 #ifndef MATRIXFUN_H
 #define MATRIXFUN_H
 
-#include "matrices.h"
+#include "colmatrix.h"
+#include "mat3x3.h"
+#include "mat4x4.h"
+#include "mat6x6.h"
+#include "matrix.h"
+#include "rowmatrix.h"
+#include "vect3.h"
+#include "vect6.h"
+
+class VirtualColMatrix;
+class VirtualMatrix;
+class VirtualRowMatrix;
 
 // Create a Matrix
 VirtualMatrix* NewMatrix(int type);
@@ -70,7 +81,4 @@ Matrix HStack(VirtualMatrix& A, VirtualMatrix& B);
 void Set6DAngularVector(Vect6& v6, Vect3& v3);
 void Set6DLinearVector(Vect6& v6, Vect3& v3);
 
-
-
-
 #endif
diff --git a/lib/poems/mixedjoint.cpp b/lib/poems/mixedjoint.cpp
index c834ef621e..ef4ccd25df 100644
--- a/lib/poems/mixedjoint.cpp
+++ b/lib/poems/mixedjoint.cpp
@@ -16,13 +16,18 @@
  *_________________________________________________________________________*/
  
 #include "mixedjoint.h"
-#include "point.h"
+
+#include <iostream>
+
 #include "matrixfun.h"
 #include "body.h"
 #include "fastmatrixops.h"
-#include "norm.h"
 #include "eulerparameters.h"
-#include "matrices.h"
+#include "colmatrix.h"
+#include "mat3x3.h"
+#include "mat6x6.h"
+#include "vect3.h"
+#include "virtualmatrix.h"
 
    
 
diff --git a/lib/poems/mixedjoint.h b/lib/poems/mixedjoint.h
index 5f59b95f09..417f689523 100644
--- a/lib/poems/mixedjoint.h
+++ b/lib/poems/mixedjoint.h
@@ -18,7 +18,11 @@
 #ifndef MIXEDJOINT_H
 #define MIXEDJOINT_H
 
+#include <iostream>
+
 #include "joint.h"
+#include "matrix.h"
+#include "vect6.h"
 
 
 class MixedJoint : public Joint{
diff --git a/lib/poems/norm.cpp b/lib/poems/norm.cpp
index 0f918cf968..6b8a56fa29 100644
--- a/lib/poems/norm.cpp
+++ b/lib/poems/norm.cpp
@@ -16,7 +16,13 @@
  *_________________________________________________________________________*/
 
 #include <cmath>
+
 #include "norm.h"
+#include "colmatrix.h"
+#include "rowmatrix.h"
+#include "vect3.h"
+#include "vect4.h"
+#include "vect6.h"
 
 double Magnitude(ColMatrix& A){
 	double G;
diff --git a/lib/poems/norm.h b/lib/poems/norm.h
index 963a2ec5b2..b3ff285dea 100644
--- a/lib/poems/norm.h
+++ b/lib/poems/norm.h
@@ -18,8 +18,11 @@
 #ifndef NORM_H
 #define NORM_H
 
-#include "matrices.h"
-
+class ColMatrix;
+class RowMatrix;
+class Vect3;
+class Vect4;
+class Vect6;
 
 double Magnitude(ColMatrix& A);
 double Magnitude(RowMatrix& A);
diff --git a/lib/poems/onbody.cpp b/lib/poems/onbody.cpp
index 102900df8d..bf843be161 100644
--- a/lib/poems/onbody.cpp
+++ b/lib/poems/onbody.cpp
@@ -16,15 +16,18 @@
  *_________________________________________________________________________*/
 
 #include "onbody.h"
+
+#include <cstdlib>
+#include <iostream>
+
 #include "body.h"
 #include "inertialframe.h"
 #include "joint.h"
 #include "onfunctions.h"
 #include "virtualmatrix.h"
 #include "matrixfun.h"
-#include <iostream>
-#include "norm.h"
 #include "eulerparameters.h"
+#include "colmatrix.h"
 
 using namespace std;
 
diff --git a/lib/poems/onbody.h b/lib/poems/onbody.h
index d9923773c7..20190dfee8 100644
--- a/lib/poems/onbody.h
+++ b/lib/poems/onbody.h
@@ -22,6 +22,13 @@
 #include "matrix.h"
 #include "vect6.h"
 #include "mat6x6.h"
+#include "joint.h"
+#include "mat3x3.h"
+#include "vect3.h"
+
+class Body;
+class ColMatrix;
+class InertialFrame;
 
 // emumerated type
 enum Direction {
@@ -29,11 +36,6 @@ enum Direction {
   FORWARD= 1
 };
 
-class Body;
-class InertialFrame;
-class Joint;
-class OnSolver;
-
 class OnBody {
        Body* system_body;
        Joint* system_joint;
diff --git a/lib/poems/onfunctions.cpp b/lib/poems/onfunctions.cpp
index 582ab8cf8b..1d91dbf378 100644
--- a/lib/poems/onfunctions.cpp
+++ b/lib/poems/onfunctions.cpp
@@ -17,8 +17,13 @@
  
 
 #include "onfunctions.h"
-#include "matrixfun.h"
-#include <iostream>
+
+#include "mat3x3.h"
+#include "mat6x6.h"
+#include "vect3.h"
+#include "vect6.h"
+#include "virtualmatrix.h"
+
 using namespace std;
 
 // friend of Vect3 & Vect6
diff --git a/lib/poems/onfunctions.h b/lib/poems/onfunctions.h
index 8a69694095..42d0f4ac1c 100644
--- a/lib/poems/onfunctions.h
+++ b/lib/poems/onfunctions.h
@@ -18,7 +18,10 @@
 #ifndef ONFUNCTIONS_H
 #define ONFUNCTIONS_H
 
-#include "matrices.h"
+class Mat3x3;
+class Mat6x6;
+class Vect3;
+class Vect6;
 
 void OnPopulateSVect(Vect3& angular, Vect3& linear, Vect6& sV);
 void OnPopulateSC(Vect3& gamma, Mat3x3& C, Mat6x6& SC);
diff --git a/lib/poems/onsolver.cpp b/lib/poems/onsolver.cpp
index ad04d7e9e3..dd94c9c7ad 100644
--- a/lib/poems/onsolver.cpp
+++ b/lib/poems/onsolver.cpp
@@ -16,13 +16,21 @@
  *_________________________________________________________________________*/
 
 
+#include <cstdlib>
+#include <iostream>
+
 #include "onsolver.h"
 #include "system.h"
 #include "onbody.h"
 #include "body.h"
-#include "matrixfun.h"
-#include <fstream>
-
+#include "colmatmap.h"
+#include "colmatrix.h"
+#include "defines.h"
+#include "inertialframe.h"
+#include "matrix.h"
+#include "poemslist.h"
+#include "vect3.h"
+#include "virtualmatrix.h"
 
 using namespace std;
 
diff --git a/lib/poems/onsolver.h b/lib/poems/onsolver.h
index f32b5880a9..b4bbd5e25d 100644
--- a/lib/poems/onsolver.h
+++ b/lib/poems/onsolver.h
@@ -21,7 +21,9 @@
 
 #include "solver.h"
 #include "onbody.h"
-#include <fstream>
+
+class ColMatrix;
+class Matrix;
 
 
   
diff --git a/lib/poems/particle.cpp b/lib/poems/particle.cpp
index 3496bc1906..0d953e00f6 100644
--- a/lib/poems/particle.cpp
+++ b/lib/poems/particle.cpp
@@ -17,7 +17,6 @@
 
 
 #include "particle.h"
-#include "fixedpoint.h"
 
 Particle::Particle(){
 }
diff --git a/lib/poems/particle.h b/lib/poems/particle.h
index 20aa4831ea..0f13252f99 100644
--- a/lib/poems/particle.h
+++ b/lib/poems/particle.h
@@ -19,6 +19,8 @@
 #ifndef PARTICLE_H
 #define PARTICLE_H
 
+#include <iostream>
+
 #include "body.h"
 
 
diff --git a/lib/poems/poemstreenode.h b/lib/poems/poemstreenode.h
index b8f46031a5..e22bd9b97d 100644
--- a/lib/poems/poemstreenode.h
+++ b/lib/poems/poemstreenode.h
@@ -18,12 +18,6 @@
 #ifndef TREENODE_H
 #define TREENODE_H
 
-//#define NULL 0
-
-
-//Tree depends on TreeNode
-class Tree;
-
 // declares a tree node object for a binary tree
 class TreeNode{
 
diff --git a/lib/poems/point.cpp b/lib/poems/point.cpp
index 4383844736..d7eed94efd 100644
--- a/lib/poems/point.cpp
+++ b/lib/poems/point.cpp
@@ -16,7 +16,9 @@
  *_________________________________________________________________________*/
 
 
-#include "points.h"
+#include "fixedpoint.h"
+#include "point.h"
+#include "vect3.h"
 
 Point::Point(){
   position.Zeros();
diff --git a/lib/poems/prismaticjoint.cpp b/lib/poems/prismaticjoint.cpp
index 7c01667a86..c7d4bed568 100644
--- a/lib/poems/prismaticjoint.cpp
+++ b/lib/poems/prismaticjoint.cpp
@@ -16,10 +16,14 @@
  *_________________________________________________________________________*/
 
 #include "prismaticjoint.h"
+
 #include "point.h"
 #include "matrixfun.h"
 #include "body.h"
 #include "fastmatrixops.h"
+#include "colmatrix.h"
+#include "mat3x3.h"
+#include "virtualmatrix.h"
 
 PrismaticJoint::PrismaticJoint(){
   q.Dim(1);
diff --git a/lib/poems/prismaticjoint.h b/lib/poems/prismaticjoint.h
index 17cf050a78..c17be350cb 100644
--- a/lib/poems/prismaticjoint.h
+++ b/lib/poems/prismaticjoint.h
@@ -18,9 +18,11 @@
 #ifndef PRISMATICJOINT_H
 #define PRISMATICJOINT_H
 
+#include <iostream>
+
 #include "joint.h"
 #include "vect3.h"
-#include "mat3x3.h"
+#include "matrix.h"
 
 
 
diff --git a/lib/poems/revolutejoint.cpp b/lib/poems/revolutejoint.cpp
index ec5b1bec02..955a2f0dea 100644
--- a/lib/poems/revolutejoint.cpp
+++ b/lib/poems/revolutejoint.cpp
@@ -16,10 +16,14 @@
  *_________________________________________________________________________*/
 
 #include "revolutejoint.h"
+
 #include "point.h"
 #include "matrixfun.h"
 #include "body.h"
 #include "fastmatrixops.h"
+#include "colmatrix.h"
+#include "mat3x3.h"
+#include "virtualmatrix.h"
 
 RevoluteJoint::RevoluteJoint(){
   DimQandU(1);
diff --git a/lib/poems/revolutejoint.h b/lib/poems/revolutejoint.h
index 478d48dbb9..ac1c06d5c5 100644
--- a/lib/poems/revolutejoint.h
+++ b/lib/poems/revolutejoint.h
@@ -18,11 +18,12 @@
 #ifndef REVOLUTEJOINT_H
 #define REVOLUTEJOINT_H
 
+#include <iostream>
 #include "joint.h"
 #include "vect3.h"
-#include "mat3x3.h"
-
+#include "matrix.h"
 
+class VirtualMatrix;
 
 class RevoluteJoint : public Joint  {
   Vect3 axis_pk; // unit vector in body1 basis
diff --git a/lib/poems/rigidbody.cpp b/lib/poems/rigidbody.cpp
index 3ac424f9e9..53acfa8bd4 100644
--- a/lib/poems/rigidbody.cpp
+++ b/lib/poems/rigidbody.cpp
@@ -16,7 +16,8 @@
  *_________________________________________________________________________*/
 
 #include "rigidbody.h"
-#include "fixedpoint.h"
+#include "mat3x3.h"
+#include "virtualmatrix.h"
 
 using namespace std;
 
diff --git a/lib/poems/rigidbody.h b/lib/poems/rigidbody.h
index 0bb2a3ece2..2f4430e264 100644
--- a/lib/poems/rigidbody.h
+++ b/lib/poems/rigidbody.h
@@ -18,6 +18,8 @@
 #ifndef RIGIDBODY_H
 #define RIGIDBODY_H
 
+#include <iostream>
+
 #include "body.h"
 
 class RigidBody : public Body  {
diff --git a/lib/poems/rowmatrix.cpp b/lib/poems/rowmatrix.cpp
index feb185070e..9fa57e773f 100644
--- a/lib/poems/rowmatrix.cpp
+++ b/lib/poems/rowmatrix.cpp
@@ -16,7 +16,7 @@
  *_________________________________________________________________________*/
 
 #include "rowmatrix.h"
-#include "colmatrix.h"
+
 #include <iostream>
 #include <cstdlib>
 
diff --git a/lib/poems/rowmatrix.h b/lib/poems/rowmatrix.h
index b04113e8ed..1dbb3d11e0 100644
--- a/lib/poems/rowmatrix.h
+++ b/lib/poems/rowmatrix.h
@@ -19,7 +19,10 @@
 #ifndef ROWMATRIX_H
 #define ROWMATRIX_H
 
+#include <iostream>
+
 #include "virtualrowmatrix.h"
+#include "virtualmatrix.h"
 
 class RowMatrix : public VirtualRowMatrix  {
   double* elements;
diff --git a/lib/poems/solver.cpp b/lib/poems/solver.cpp
index 67f5b607e3..9d2245149f 100644
--- a/lib/poems/solver.cpp
+++ b/lib/poems/solver.cpp
@@ -15,9 +15,10 @@
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
+#include <cstddef>
 #include "solver.h"
 #include "system.h"
-#include "matrices.h"
+#include "onsolver.h"
 
 Solver::Solver(){
 
diff --git a/lib/poems/solver.h b/lib/poems/solver.h
index 45564dd1ef..6a2debf497 100644
--- a/lib/poems/solver.h
+++ b/lib/poems/solver.h
@@ -17,12 +17,12 @@
 
 #ifndef SOLVER_H
 #define SOLVER_H
-#include <fstream>
+
 #include "colmatmap.h"
-#include "matrices.h"
 #include "defines.h"
 
 class System;
+class Matrix;
 
 class Solver{
 protected:
diff --git a/lib/poems/sphericaljoint.cpp b/lib/poems/sphericaljoint.cpp
index fb5330db17..cba6d00a6e 100644
--- a/lib/poems/sphericaljoint.cpp
+++ b/lib/poems/sphericaljoint.cpp
@@ -17,14 +17,18 @@
  
 
 #include "sphericaljoint.h"
+
+#include <iostream>
+
 #include "point.h"
 #include "matrixfun.h"
 #include "body.h"
 #include "fastmatrixops.h"
-#include "norm.h"
 #include "eulerparameters.h"
-#include "matrices.h"
-#include <iomanip>
+#include "colmatrix.h"
+#include "mat3x3.h"
+#include "vect3.h"
+#include "virtualmatrix.h"
 
 
 SphericalJoint::SphericalJoint(){
diff --git a/lib/poems/sphericaljoint.h b/lib/poems/sphericaljoint.h
index ef29f8e38e..90f1547873 100644
--- a/lib/poems/sphericaljoint.h
+++ b/lib/poems/sphericaljoint.h
@@ -18,11 +18,9 @@
 #ifndef SPHERICALJOINT_H
 #define SPHERICALJOINT_H
 
+#include <iostream>
 #include "joint.h"
-#include "vect3.h"
-#include "mat3x3.h"
-
-
+#include "matrix.h"
 
 class SphericalJoint : public Joint  {
   Matrix const_sP;
diff --git a/lib/poems/system.cpp b/lib/poems/system.cpp
index 369213f7d0..1ac9ce1236 100644
--- a/lib/poems/system.cpp
+++ b/lib/poems/system.cpp
@@ -17,9 +17,26 @@
 
 
 #include "system.h"
+
+#include <cstddef>
+#include <iostream>
+
 #include "body.h"
 #include "joint.h"
-#include <cmath>
+#include "colmatrix.h"
+#include "eulerparameters.h"
+#include "fixedpoint.h"
+#include "freebodyjoint.h"
+#include "inertialframe.h"
+#include "mat3x3.h"
+#include "matrix.h"
+#include "matrixfun.h"
+#include "rigidbody.h"
+#include "sphericaljoint.h"
+#include "vect3.h"
+#include "virtualmatrix.h"
+
+class Point;
 
 
 System::System(){
diff --git a/lib/poems/system.h b/lib/poems/system.h
index 1b59395de7..e5ce27194b 100644
--- a/lib/poems/system.h
+++ b/lib/poems/system.h
@@ -15,35 +15,12 @@
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
- 
+
 #ifndef SYSTEM_H
 #define SYSTEM_H
 
-
 #include <iostream>
-#include <fstream>
-#include <string>
-#include <cstdio>   
-#include <iomanip>  
-
 #include "poemslist.h"
-#include "matrices.h"
-#include "workspace.h"
-#include "matrixfun.h"
-#include "onsolver.h"
-#include "system.h"
-#include "inertialframe.h"
-#include "rigidbody.h"
-#include "revolutejoint.h"
-#include "fixedpoint.h"
-#include "freebodyjoint.h"
-#include "sphericaljoint.h"
-#include "body23joint.h"
-#include "mixedjoint.h"
-#include "eulerparameters.h"
-#include "matrices.h"
-#include "norm.h"
-
 
      class Body;
      class Joint;
diff --git a/lib/poems/vect3.cpp b/lib/poems/vect3.cpp
index 03c5d7bc00..7ce3230238 100644
--- a/lib/poems/vect3.cpp
+++ b/lib/poems/vect3.cpp
@@ -16,7 +16,9 @@
  *_________________________________________________________________________*/
 
 #include "vect3.h"
+
 #include <cstdlib>
+#include <iostream>
 
 using namespace std;
 
@@ -141,6 +143,13 @@ Vect3& Vect3::operator+=(const Vect3& A){
   return *this;
 }
 
+Vect3& Vect3::operator-(){
+  elements[0] = -elements[0];
+  elements[1] = -elements[1];
+  elements[2] = -elements[2];
+  return *this;
+}
+
 Vect3& Vect3::operator-=(const Vect3& A){
   elements[0] -= A.elements[0];
   elements[1] -= A.elements[1];
diff --git a/lib/poems/vect3.h b/lib/poems/vect3.h
index ababe18e51..a28832db6c 100644
--- a/lib/poems/vect3.h
+++ b/lib/poems/vect3.h
@@ -18,7 +18,10 @@
 #ifndef VECT3_H
 #define VECT3_H
 
+#include <iostream>
+
 #include "virtualcolmatrix.h"
+#include "virtualmatrix.h"
 
 class Matrix;
 class Mat3x3;
@@ -52,6 +55,7 @@ public:
   Vect3& operator*=(double b);
   Vect3& operator+=(const Vect3& A);
   Vect3& operator-=(const Vect3& A);
+  Vect3& operator-();
 
   friend Matrix T(const Vect3& A);  // a wasteful transpose
   friend Mat3x3 CrossMat(Vect3& a);  // a wasteful cross matrix implementation
diff --git a/lib/poems/vect4.cpp b/lib/poems/vect4.cpp
index 3b5afddc50..b045998017 100644
--- a/lib/poems/vect4.cpp
+++ b/lib/poems/vect4.cpp
@@ -16,7 +16,9 @@
  *_________________________________________________________________________*/
 
 #include "vect4.h"
+
 #include <cstdlib>
+#include <iostream>
 
 using namespace std;
 
diff --git a/lib/poems/vect4.h b/lib/poems/vect4.h
index 695f5e158a..0b28994043 100644
--- a/lib/poems/vect4.h
+++ b/lib/poems/vect4.h
@@ -18,8 +18,10 @@
 #ifndef VECT4_H
 #define VECT4_H
 
-#include "virtualcolmatrix.h"
+#include <iostream>
 
+#include "virtualcolmatrix.h"
+#include "virtualmatrix.h"
 
 class Matrix;
 class Mat4x4;
diff --git a/lib/poems/vect6.cpp b/lib/poems/vect6.cpp
index eb65d24f16..5baadafc34 100644
--- a/lib/poems/vect6.cpp
+++ b/lib/poems/vect6.cpp
@@ -16,7 +16,9 @@
  *_________________________________________________________________________*/
 
 #include "vect6.h"
+
 #include <cstdlib>
+#include <iostream>
 
 using namespace std;
 
diff --git a/lib/poems/vect6.h b/lib/poems/vect6.h
index c346c852ef..8047c1bbf8 100644
--- a/lib/poems/vect6.h
+++ b/lib/poems/vect6.h
@@ -18,7 +18,10 @@
 #ifndef VECT6_H
 #define VECT6_H
 
+#include <iostream>
+
 #include "virtualcolmatrix.h"
+#include "virtualmatrix.h"
 
 class Matrix;
 class Mat6x6;
diff --git a/lib/poems/workspace.cpp b/lib/poems/workspace.cpp
index 2b3257b0dd..29a1c95832 100644
--- a/lib/poems/workspace.cpp
+++ b/lib/poems/workspace.cpp
@@ -15,15 +15,26 @@
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
+#include <iostream>
+#include <fstream>   // IWYU pragma: keep
+#include <cstddef>
 
 #include "workspace.h"
 #include "system.h"
 #include "solver.h"
 #include "SystemProcessor.h"
-#include <iostream>
-#include <fstream>
-#include <iomanip>
-#include <cmath>
+#include "POEMSChain.h"
+#include "body.h"
+#include "colmatmap.h"
+#include "colmatrix.h"
+#include "defines.h"
+#include "joint.h"
+#include "mat3x3.h"
+#include "matrix.h"
+#include "matrixfun.h"
+#include "poemslist.h"
+#include "vect3.h"
+#include "virtualmatrix.h"
 
 
 using namespace std;
diff --git a/lib/poems/workspace.h b/lib/poems/workspace.h
index 5faaf904dc..6213815d81 100644
--- a/lib/poems/workspace.h
+++ b/lib/poems/workspace.h
@@ -19,15 +19,6 @@
 #ifndef WORKSPACE_H
 #define WORKSPACE_H
 
-#include "matrices.h"
-#include <iostream>
-#include <fstream>
-#include <string>
-#include <cstdio>   
-#include <iomanip>  
-#include <vector>
-
-
 class System;
 class Solver;
 

From e9e7d995b270fd4abf7041474fd0c667453f4e99 Mon Sep 17 00:00:00 2001
From: Rupert Nash <r.nash@epcc.ed.ac.uk>
Date: Mon, 1 Jul 2019 11:37:13 +0100
Subject: [PATCH 376/760] move to user-misc

---
 src/USER-MISC/README                     | 1 +
 src/{ => USER-MISC}/compute_momentum.cpp | 0
 src/{ => USER-MISC}/compute_momentum.h   | 0
 3 files changed, 1 insertion(+)
 rename src/{ => USER-MISC}/compute_momentum.cpp (100%)
 rename src/{ => USER-MISC}/compute_momentum.h (100%)

diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index 219e19673d..7c48640e2a 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -31,6 +31,7 @@ compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013
 compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017
 compute entropy/atom, Pablo Piaggi (EPFL), pablo.piaggi at epfl.ch, 15 June 2018
 compute pressure/cylinder, Cody K. Addington (NCSU), , 2 Oct 2018
+compute momentum, Rupert Nash (University of Edinburgh), r.nash at epcc.ed.ac.uk, 28 June 2019
 compute stress/mop, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18
 compute stress/mop/profile, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18
 compute temp/rotate, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11
diff --git a/src/compute_momentum.cpp b/src/USER-MISC/compute_momentum.cpp
similarity index 100%
rename from src/compute_momentum.cpp
rename to src/USER-MISC/compute_momentum.cpp
diff --git a/src/compute_momentum.h b/src/USER-MISC/compute_momentum.h
similarity index 100%
rename from src/compute_momentum.h
rename to src/USER-MISC/compute_momentum.h

From fb5e7e6f3badd73feb79768d6f4dbd0ed0c1c2de Mon Sep 17 00:00:00 2001
From: Rupert Nash <r.nash@epcc.ed.ac.uk>
Date: Mon, 1 Jul 2019 12:06:40 +0100
Subject: [PATCH 377/760] add note about USER-MISC package

---
 doc/src/compute_momentum.txt | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/doc/src/compute_momentum.txt b/doc/src/compute_momentum.txt
index 4db171d42d..fc5243583e 100644
--- a/doc/src/compute_momentum.txt
+++ b/doc/src/compute_momentum.txt
@@ -36,9 +36,13 @@ output"_Howto_output.html doc page for an overview of LAMMPS output
 options.
 
 The vector value calculated by this compute is "extensive". The vector
-value will be in momentum "units"_units.html.
+value will be in mass*velocity "units"_units.html.
 
-[Restrictions:] none
+[Restrictions:]
+
+This compute is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the "Build
+package"_Build_package.html doc page for more info.
 
 [Related commands:]
 

From 32728375b97714dbbe42e68fc2c14b5a0c770aa8 Mon Sep 17 00:00:00 2001
From: Rupert Nash <r.nash@epcc.ed.ac.uk>
Date: Mon, 1 Jul 2019 13:39:32 +0100
Subject: [PATCH 378/760] add test script for compute momentum

---
 examples/USER/misc/momentum/in.momentum | 65 +++++++++++++++++++++++++
 1 file changed, 65 insertions(+)
 create mode 100644 examples/USER/misc/momentum/in.momentum

diff --git a/examples/USER/misc/momentum/in.momentum b/examples/USER/misc/momentum/in.momentum
new file mode 100644
index 0000000000..5adcbfeff6
--- /dev/null
+++ b/examples/USER/misc/momentum/in.momentum
@@ -0,0 +1,65 @@
+# Test compute momentum with by comparing it's output with compute reduce
+
+# Script will output the two computations of the total momentum as
+# thermo vars - they should be identical
+
+# 3D LJ Poiseuille flow simulation
+dimension	3
+boundary	p p p
+
+atom_style	atomic
+neighbor	0.3 bin
+neigh_modify	delay 5
+
+# create geometry
+lattice		hcp 0.5
+region		box block 0 20 0 10 0 10
+create_box	3 box
+create_atoms	1 box
+
+mass		1 1.0
+mass		2 1.0
+mass		3 1.0
+
+# LJ potentials
+pair_style	lj/cut 1.0
+pair_coeff	* * 1.0 1.0 1.0
+
+# define groups
+region	     1 block INF INF INF 1.0 INF INF
+group	     lower region 1
+region	     2 block INF INF 9.0 INF INF INF
+group	     upper region 2
+group	     boundary union lower upper
+group	     liquid subtract all boundary
+
+set	     group lower type 2
+set	     group upper type 3
+
+# temperature settings
+compute      mobile liquid temp
+velocity     liquid create 1.0 100 temp mobile
+fix          1 all nve
+fix          2 liquid temp/rescale 200 1.0 2.0 0.02 1.0
+fix_modify   2 temp mobile
+
+velocity     boundary set 0.0 0.0 0.0
+fix	     4 lower setforce 0.0 0.0 0.0
+fix	     5 upper setforce 0.0 0.0 0.0
+fix	     6 liquid addforce 0.1 0.0 0.0
+
+# Compute total momentum
+compute mom liquid momentum
+
+# Comparison (momentum variables + compute reduce)
+variable mx atom mass*vx
+variable my atom mass*vy
+variable mz atom mass*vz
+compute mom_red liquid reduce sum v_mx v_my v_mz
+
+# Run
+timestep	0.003
+thermo		1000
+thermo_style custom step c_mom_red[*] c_mom[*]
+
+run		100000

From 2443c8ad13ac452bcea30a3895f55394d89186ca Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 1 Jul 2019 09:14:22 -0400
Subject: [PATCH 379/760] reduce IWYU warnings for lammps.cpp

---
 src/lammps.cpp | 28 ++++++++++++++--------------
 1 file changed, 14 insertions(+), 14 deletions(-)

diff --git a/src/lammps.cpp b/src/lammps.cpp
index 052d14dfed..f8e7dceb89 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -19,20 +19,20 @@
 #include <map>
 #include <string>
 #include "lammps.h"
-#include "style_angle.h"
-#include "style_atom.h"
-#include "style_bond.h"
-#include "style_command.h"
-#include "style_compute.h"
-#include "style_dihedral.h"
-#include "style_dump.h"
-#include "style_fix.h"
-#include "style_improper.h"
-#include "style_integrate.h"
-#include "style_kspace.h"
-#include "style_minimize.h"
-#include "style_pair.h"
-#include "style_region.h"
+#include "style_angle.h"     // IWYU pragma: keep
+#include "style_atom.h"      // IWYU pragma: keep
+#include "style_bond.h"      // IWYU pragma: keep
+#include "style_command.h"   // IWYU pragma: keep
+#include "style_compute.h"   // IWYU pragma: keep
+#include "style_dihedral.h"  // IWYU pragma: keep
+#include "style_dump.h"      // IWYU pragma: keep
+#include "style_fix.h"       // IWYU pragma: keep
+#include "style_improper.h"  // IWYU pragma: keep
+#include "style_integrate.h" // IWYU pragma: keep
+#include "style_kspace.h"    // IWYU pragma: keep
+#include "style_minimize.h"  // IWYU pragma: keep
+#include "style_pair.h"      // IWYU pragma: keep
+#include "style_region.h"    // IWYU pragma: keep
 #include "universe.h"
 #include "input.h"
 #include "info.h"

From e91539d4b52706bd16c5f22e5e3a8b719aa23bae Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 28 Jun 2019 12:25:48 -0600
Subject: [PATCH 380/760] Cleanup

---
 src/KOKKOS/pair_snap_kokkos_impl.h | 2 +-
 src/KOKKOS/sna_kokkos_impl.h       | 6 +-----
 2 files changed, 2 insertions(+), 6 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 20e04605ce..8d72d1fac4 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -200,7 +200,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   team_size = 1;
 #endif
 
-  if (beta_max < list->inum) { // TODO: no init
+  if (beta_max < list->inum) {
     d_beta = Kokkos::View<F_FLOAT**, DeviceType>("PairSNAPKokkos:beta",
      list->inum,ncoeff);
     d_bispectrum = Kokkos::View<F_FLOAT**, DeviceType>("PairSNAPKokkos:bispectrum",
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 8cbb3eb3f6..f0d45cb5c2 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -475,7 +475,6 @@ void SNAKokkos<DeviceType>::compute_deidrj(const typename Kokkos::TeamPolicy<Dev
 {
   t_scalar3<double> sum;
 
-  // TODO: which loop is faster to parallelize?
   Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,twojmax+1),
       [&] (const int& j, t_scalar3<double>& sum_tmp) {
   //for(int j = 0; j <= twojmax; j++) {
@@ -632,9 +631,6 @@ void SNAKokkos<DeviceType>::compute_dbidrj(const typename Kokkos::TeamPolicy<Dev
   //        dbdr(j1,j2,j) += 2*zdb*(j+1)/(j2+1)
 
 
-  // TODO:   double* dudr_r, *dudr_i;
-
-
   Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,idxb_max),
           [&] (const int& jjb) {
   //for(int jjb = 0; jjb < idxb_max; jjb++) {
@@ -1110,7 +1106,7 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
   sfac *= wj;
   dsfac *= wj;
 
-  for (int j = 0; j <= twojmax; j++) { //TODO: parallelize one of these loops
+  for (int j = 0; j <= twojmax; j++) {
     int jju = idxu_block[j];
     for (int mb = 0; 2*mb <= j; mb++)
       for (int ma = 0; ma <= j; ma++) {

From a8d4ac74fa7082badf48a3aea27d981e18f07d53 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 1 Jul 2019 08:07:26 -0600
Subject: [PATCH 381/760] Remove temporary ulist variable

---
 src/SNAP/sna.cpp | 19 ++++++++-----------
 src/SNAP/sna.h   |  3 +--
 2 files changed, 9 insertions(+), 13 deletions(-)

diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index f9696e1f12..6871bb5573 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -341,7 +341,7 @@ void SNA::compute_ui(int jnum)
     //    theta0 = (r - rmin0) * rscale0;
     z0 = r / tan(theta0);
 
-    compute_uarray(x, y, z, z0, r);
+    compute_uarray(x, y, z, z0, r, j);
     add_uarraytot(r, wj[j], rcutij[j], j);
   }
 
@@ -895,8 +895,8 @@ void SNA::add_uarraytot(double r, double wj, double rcut, int jj)
 
   sfac *= wj;
 
-  double* ulist_r_j = ulist_r_ij[jj];
-  double* ulist_i_j = ulist_i_ij[jj];
+  double* ulist_r = ulist_r_ij[jj];
+  double* ulist_i = ulist_i_ij[jj];
 
   for (int j = 0; j <= twojmax; j++) {
     int jju = idxu_block[j];
@@ -906,9 +906,6 @@ void SNA::add_uarraytot(double r, double wj, double rcut, int jj)
           sfac * ulist_r[jju];
         ulisttot_i[jju] +=
           sfac * ulist_i[jju];
-
-        ulist_r_j[jju] = ulist_r[jju];
-        ulist_i_j[jju] = ulist_i[jju];
         jju++;
       }
   }
@@ -919,7 +916,7 @@ void SNA::add_uarraytot(double r, double wj, double rcut, int jj)
 ------------------------------------------------------------------------- */
 
 void SNA::compute_uarray(double x, double y, double z,
-                         double z0, double r)
+                         double z0, double r, int jj)
 {
   double r0inv;
   double a_r, b_r, a_i, b_i;
@@ -935,6 +932,10 @@ void SNA::compute_uarray(double x, double y, double z,
 
   // VMK Section 4.8.2
 
+
+  double* ulist_r = ulist_r_ij[jj];
+  double* ulist_i = ulist_i_ij[jj];
+
   ulist_r[0] = 1.0;
   ulist_i[0] = 0.0;
 
@@ -1208,8 +1209,6 @@ void SNA::create_twojmax_arrays()
   memory->create(rootpqarray, jdimpq, jdimpq,
                  "sna:rootpqarray");
   memory->create(cglist, idxcg_max, "sna:cglist");
-  memory->create(ulist_r, idxu_max, "sna:ulist");
-  memory->create(ulist_i, idxu_max, "sna:ulist");
   memory->create(ulisttot_r, idxu_max, "sna:ulisttot");
   memory->create(ulisttot_i, idxu_max, "sna:ulisttot");
   memory->create(dulist_r, idxu_max, 3, "sna:dulist");
@@ -1234,8 +1233,6 @@ void SNA::destroy_twojmax_arrays()
 {
   memory->destroy(rootpqarray);
   memory->destroy(cglist);
-  memory->destroy(ulist_r);
-  memory->destroy(ulist_i);
   memory->destroy(ulisttot_r);
   memory->destroy(ulisttot_i);
   memory->destroy(dulist_r);
diff --git a/src/SNAP/sna.h b/src/SNAP/sna.h
index 81582cf9e5..e6bf4e3f9e 100644
--- a/src/SNAP/sna.h
+++ b/src/SNAP/sna.h
@@ -85,7 +85,6 @@ private:
   int*** idxcg_block; 
 
   double* ulisttot_r, * ulisttot_i;
-  double* ulist_r, * ulist_i;
   double** ulist_r_ij, ** ulist_i_ij;
   int* idxu_block;
 
@@ -109,7 +108,7 @@ private:
   void addself_uarraytot(double);
   void add_uarraytot(double, double, double, int);
   void compute_uarray(double, double, double,
-                      double, double);
+                      double, double, int);
   double deltacg(int, int, int);
   int compute_ncoeff();
   void compute_duarray(double, double, double,

From 559c187964622098a5eaa2e79d970e414eb6fa72 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 1 Jul 2019 08:20:48 -0600
Subject: [PATCH 382/760] Update SNA::memory_usage()

---
 src/SNAP/sna.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index 6871bb5573..985110bdee 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -1175,7 +1175,7 @@ double SNA::memory_usage()
   bytes += jdimpq*jdimpq * sizeof(double);               // pqarray
   bytes += idxcg_max * sizeof(double);                   // cglist
 
-  bytes += idxu_max * sizeof(double) * 2;                // ulist
+  bytes += nmax * idxu_max * sizeof(double) * 2;         // ulist_ij
   bytes += idxu_max * sizeof(double) * 2;                // ulisttot
   bytes += idxu_max * 3 * sizeof(double) * 2;            // dulist
 

From 42c31227d9635de1da42550c8458aca622195a7a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 1 Jul 2019 14:31:41 -0400
Subject: [PATCH 383/760] continuing to clean up include file lists

---
 lib/poems/mat4x4.h                      | 2 --
 src/KSPACE/pair_buck_coul_long.cpp      | 3 +--
 src/KSPACE/pair_buck_long_coul_long.cpp | 4 +---
 src/MC/fix_bond_swap.cpp                | 3 +--
 src/MC/fix_bond_swap.h                  | 1 -
 src/MC/fix_gcmc.cpp                     | 7 ++-----
 src/PYTHON/fix_python_invoke.cpp        | 3 ---
 src/PYTHON/fix_python_move.cpp          | 7 -------
 src/PYTHON/pair_python.cpp              | 2 --
 src/PYTHON/python_impl.cpp              | 3 ++-
 src/PYTHON/python_impl.h                | 1 +
 src/RIGID/fix_rigid_nh.cpp              | 3 +--
 src/RIGID/fix_rigid_nph_small.cpp       | 1 -
 src/RIGID/fix_rigid_npt.cpp             | 1 -
 src/RIGID/fix_rigid_npt_small.cpp       | 1 -
 src/RIGID/fix_rigid_small.cpp           | 4 ++--
 src/imbalance_store.cpp                 | 1 -
 src/imbalance_time.cpp                  | 1 -
 src/lmppython.cpp                       | 4 ++++
 src/lmppython.h                         | 5 -----
 src/math_special.cpp                    | 2 +-
 src/min_linesearch.cpp                  | 1 -
 src/neigh_list.cpp                      | 2 +-
 src/npair_full_bin_ghost.cpp            | 1 -
 src/npair_full_multi.cpp                | 1 -
 src/npair_full_nsq.cpp                  | 1 -
 src/npair_full_nsq_ghost.cpp            | 1 -
 src/npair_half_bin_atomonly_newton.cpp  | 3 ---
 src/npair_half_bin_newtoff.cpp          | 1 -
 src/npair_half_bin_newtoff_ghost.cpp    | 1 -
 src/npair_half_bin_newton.cpp           | 1 -
 src/npair_half_bin_newton_tri.cpp       | 1 -
 src/npair_half_multi_newtoff.cpp        | 1 -
 src/npair_half_multi_newton.cpp         | 1 -
 src/npair_half_multi_newton_tri.cpp     | 1 -
 src/npair_half_nsq_newtoff.cpp          | 1 -
 src/npair_half_nsq_newtoff_ghost.cpp    | 1 -
 src/npair_half_nsq_newton.cpp           | 1 -
 src/npair_half_respa_bin_newtoff.cpp    | 1 -
 src/npair_half_respa_bin_newton.cpp     | 1 -
 src/npair_half_respa_bin_newton_tri.cpp | 1 -
 src/npair_half_respa_nsq_newtoff.cpp    | 1 -
 src/npair_half_respa_nsq_newton.cpp     | 1 -
 src/npair_half_size_bin_newtoff.cpp     | 2 --
 src/npair_half_size_bin_newton.cpp      | 2 --
 src/npair_half_size_bin_newton_tri.cpp  | 2 --
 src/npair_half_size_nsq_newtoff.cpp     | 2 --
 src/npair_half_size_nsq_newton.cpp      | 2 --
 src/npair_halffull_newtoff.cpp          | 4 ----
 src/npair_halffull_newton.cpp           | 3 ---
 src/npair_skip.cpp                      | 3 ---
 src/pair_buck_coul_cut.cpp              | 3 +--
 src/pair_coul_cut.cpp                   | 3 +--
 src/pointers.h                          | 1 +
 src/variable.cpp                        | 2 +-
 55 files changed, 21 insertions(+), 92 deletions(-)

diff --git a/lib/poems/mat4x4.h b/lib/poems/mat4x4.h
index c847f6e0d2..a6ae232473 100644
--- a/lib/poems/mat4x4.h
+++ b/lib/poems/mat4x4.h
@@ -19,9 +19,7 @@
 #define MAT4X4_H
 
 #include <iostream>
-
 #include "virtualmatrix.h"
-#include "matrix.h"
 
 class Vect4;
 class Matrix;
diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp
index 0a1ec88da5..a5427965dc 100644
--- a/src/KSPACE/pair_buck_coul_long.cpp
+++ b/src/KSPACE/pair_buck_coul_long.cpp
@@ -11,9 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_buck_coul_long.h"
 #include "atom.h"
diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp
index c7a4a4b2f6..bcd290891e 100644
--- a/src/KSPACE/pair_buck_long_coul_long.cpp
+++ b/src/KSPACE/pair_buck_long_coul_long.cpp
@@ -15,9 +15,8 @@
    Contributing author: Pieter J. in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "math_vector.h"
 #include "pair_buck_long_coul_long.h"
@@ -29,7 +28,6 @@
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp
index 9a72667907..5da2b845d6 100644
--- a/src/MC/fix_bond_swap.cpp
+++ b/src/MC/fix_bond_swap.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_bond_swap.h"
 #include "atom.h"
@@ -23,7 +23,6 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "group.h"
 #include "comm.h"
 #include "domain.h"
 #include "modify.h"
diff --git a/src/MC/fix_bond_swap.h b/src/MC/fix_bond_swap.h
index 0443144c23..d24159d807 100644
--- a/src/MC/fix_bond_swap.h
+++ b/src/MC/fix_bond_swap.h
@@ -21,7 +21,6 @@ FixStyle(bond/swap,FixBondSwap)
 #define LMP_FIX_BONDSWAP_H
 
 #include "fix.h"
-#include "pair.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 7ab0879335..4e48b71611 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -15,8 +15,8 @@
    Contributing author: Paul Crozier, Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_gcmc.h"
 #include "atom.h"
@@ -43,10 +43,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
-#include "thermo.h"
-#include "output.h"
 #include "neighbor.h"
-#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -371,7 +368,7 @@ void FixGCMC::options(int narg, char **arg)
                            ngrouptypesmax*sizeof(char *),
                            "fix_gcmc:grouptypestrings");
       }
-      grouptypes[ngrouptypes] = atoi(arg[iarg+1]);
+      grouptypes[ngrouptypes] = force->inumeric(FLERR,arg[iarg+1]);
       int n = strlen(arg[iarg+2]) + 1;
       grouptypestrings[ngrouptypes] = new char[n];
       strcpy(grouptypestrings[ngrouptypes],arg[iarg+2]);
diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp
index 280c2d91e2..f704bd9741 100644
--- a/src/PYTHON/fix_python_invoke.cpp
+++ b/src/PYTHON/fix_python_invoke.cpp
@@ -16,13 +16,10 @@
 ------------------------------------------------------------------------- */
 
 #include <Python.h>
-#include <cstdio>
 #include <cstring>
 #include "fix_python_invoke.h"
-#include "atom.h"
 #include "force.h"
 #include "update.h"
-#include "respa.h"
 #include "error.h"
 #include "lmppython.h"
 #include "python_compat.h"
diff --git a/src/PYTHON/fix_python_move.cpp b/src/PYTHON/fix_python_move.cpp
index ec21dbeadd..56b7768669 100644
--- a/src/PYTHON/fix_python_move.cpp
+++ b/src/PYTHON/fix_python_move.cpp
@@ -16,15 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include <Python.h>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "fix_python_move.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "memory.h"
-#include "neigh_list.h"
 #include "lmppython.h"
 #include "error.h"
 #include "python_compat.h"
diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp
index 2148fc67b8..638077da48 100644
--- a/src/PYTHON/pair_python.cpp
+++ b/src/PYTHON/pair_python.cpp
@@ -16,12 +16,10 @@
 ------------------------------------------------------------------------- */
 
 #include <Python.h>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "pair_python.h"
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
 #include "memory.h"
 #include "update.h"
diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp
index 9c650330af..249d4f7bb1 100644
--- a/src/PYTHON/python_impl.cpp
+++ b/src/PYTHON/python_impl.cpp
@@ -16,8 +16,9 @@
 ------------------------------------------------------------------------- */
 
 #include <cstdlib>
+#include <cstring>
 #include <Python.h>
-#include "lmppython.h"
+#include "python_impl.h"
 #include "force.h"
 #include "input.h"
 #include "variable.h"
diff --git a/src/PYTHON/python_impl.h b/src/PYTHON/python_impl.h
index 2ccdda95c9..f890f54f3b 100644
--- a/src/PYTHON/python_impl.h
+++ b/src/PYTHON/python_impl.h
@@ -15,6 +15,7 @@
 #define LMP_PYTHON_IMPL_H
 
 #include "pointers.h"
+#include "lmppython.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 4dceb1b8b4..4acc8d3411 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -17,8 +17,8 @@
                Miller et al., J Chem Phys. 116, 8649-8659 (2002)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstring>
 #include "fix_rigid_nh.h"
 #include "math_extra.h"
@@ -32,7 +32,6 @@
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
-#include "output.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/RIGID/fix_rigid_nph_small.cpp b/src/RIGID/fix_rigid_nph_small.cpp
index d32e3043f4..9b045eaf13 100644
--- a/src/RIGID/fix_rigid_nph_small.cpp
+++ b/src/RIGID/fix_rigid_nph_small.cpp
@@ -19,7 +19,6 @@
 
 #include <cstring>
 #include "fix_rigid_nph_small.h"
-#include "domain.h"
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/RIGID/fix_rigid_npt.cpp b/src/RIGID/fix_rigid_npt.cpp
index da5d5ffaa5..526fc8f614 100644
--- a/src/RIGID/fix_rigid_npt.cpp
+++ b/src/RIGID/fix_rigid_npt.cpp
@@ -19,7 +19,6 @@
 
 #include <cstring>
 #include "fix_rigid_npt.h"
-#include "domain.h"
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/RIGID/fix_rigid_npt_small.cpp b/src/RIGID/fix_rigid_npt_small.cpp
index f1fd5470da..fff338d687 100644
--- a/src/RIGID/fix_rigid_npt_small.cpp
+++ b/src/RIGID/fix_rigid_npt_small.cpp
@@ -19,7 +19,6 @@
 
 #include <cstring>
 #include "fix_rigid_npt_small.h"
-#include "domain.h"
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index dedd71c98d..8c2feb6436 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -11,10 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
+#include <utility>
 #include "fix_rigid_small.h"
 #include "math_extra.h"
 #include "atom.h"
@@ -31,7 +32,6 @@
 #include "neighbor.h"
 #include "force.h"
 #include "input.h"
-#include "output.h"
 #include "variable.h"
 #include "random_mars.h"
 #include "math_const.h"
diff --git a/src/imbalance_store.cpp b/src/imbalance_store.cpp
index 6b69caf785..c117b60860 100644
--- a/src/imbalance_store.cpp
+++ b/src/imbalance_store.cpp
@@ -14,7 +14,6 @@
 #include <cstring>
 #include "imbalance_store.h"
 #include "atom.h"
-#include "input.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/imbalance_time.cpp b/src/imbalance_time.cpp
index a5fe538b8f..ceb3c08220 100644
--- a/src/imbalance_time.cpp
+++ b/src/imbalance_time.cpp
@@ -14,7 +14,6 @@
 #include <mpi.h>
 #include "imbalance_time.h"
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
 #include "timer.h"
 #include "error.h"
diff --git a/src/lmppython.cpp b/src/lmppython.cpp
index 7c6a490c24..52abd93f10 100644
--- a/src/lmppython.cpp
+++ b/src/lmppython.cpp
@@ -12,7 +12,11 @@
 ------------------------------------------------------------------------- */
 
 #include "lmppython.h"
+#if LMP_PYTHON
+#include "python_impl.h"
+#else
 #include "error.h"
+#endif
 
 using namespace LAMMPS_NS;
 
diff --git a/src/lmppython.h b/src/lmppython.h
index afc21037fb..3d55c4827b 100644
--- a/src/lmppython.h
+++ b/src/lmppython.h
@@ -51,11 +51,6 @@ private:
 };
 
 }
-
-#endif
-
-#if LMP_PYTHON
-#include "python_impl.h"
 #endif
 
 /* ERROR/WARNING messages:
diff --git a/src/math_special.cpp b/src/math_special.cpp
index 31567bdc77..b2f545ddc6 100644
--- a/src/math_special.cpp
+++ b/src/math_special.cpp
@@ -1,5 +1,5 @@
 #include <cmath>
-#include <stdint.h> // <cstdint> requires C++-11
+#include <stdint.h> // IWYU pragma: keep
 #include "math_special.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/min_linesearch.cpp b/src/min_linesearch.cpp
index 33a781ecfe..3c0621c602 100644
--- a/src/min_linesearch.cpp
+++ b/src/min_linesearch.cpp
@@ -26,7 +26,6 @@
 #include "min_linesearch.h"
 #include "atom.h"
 #include "modify.h"
-#include "neighbor.h"
 #include "fix_minimize.h"
 #include "pair.h"
 #include "output.h"
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index 651b2ed70a..31720cc78c 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "neigh_list.h"
-#include "my_page.h"
+#include "my_page.h"    // IWYU pragma: keep
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
diff --git a/src/npair_full_bin_ghost.cpp b/src/npair_full_bin_ghost.cpp
index 2edd03cc9e..61b27dd99d 100644
--- a/src/npair_full_bin_ghost.cpp
+++ b/src/npair_full_bin_ghost.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_full_bin_ghost.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_full_multi.cpp b/src/npair_full_multi.cpp
index 9a2490ac5d..40ed2275be 100644
--- a/src/npair_full_multi.cpp
+++ b/src/npair_full_multi.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_full_multi.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_full_nsq.cpp b/src/npair_full_nsq.cpp
index 1b404ffc94..76b66fd004 100644
--- a/src/npair_full_nsq.cpp
+++ b/src/npair_full_nsq.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_full_nsq.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_full_nsq_ghost.cpp b/src/npair_full_nsq_ghost.cpp
index 1727b2905e..b20fa9b8ce 100644
--- a/src/npair_full_nsq_ghost.cpp
+++ b/src/npair_full_nsq_ghost.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_full_nsq_ghost.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_bin_atomonly_newton.cpp b/src/npair_half_bin_atomonly_newton.cpp
index 6da44b4a5c..a7fa3985ef 100644
--- a/src/npair_half_bin_atomonly_newton.cpp
+++ b/src/npair_half_bin_atomonly_newton.cpp
@@ -12,12 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_bin_atomonly_newton.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/npair_half_bin_newtoff.cpp b/src/npair_half_bin_newtoff.cpp
index 4c44741ffe..65768918c9 100644
--- a/src/npair_half_bin_newtoff.cpp
+++ b/src/npair_half_bin_newtoff.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_bin_newtoff.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_bin_newtoff_ghost.cpp b/src/npair_half_bin_newtoff_ghost.cpp
index 72ec15e66a..91fbf049cb 100644
--- a/src/npair_half_bin_newtoff_ghost.cpp
+++ b/src/npair_half_bin_newtoff_ghost.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_bin_newtoff_ghost.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_bin_newton.cpp b/src/npair_half_bin_newton.cpp
index 3a387870e3..fe388e1144 100644
--- a/src/npair_half_bin_newton.cpp
+++ b/src/npair_half_bin_newton.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_bin_newton.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_bin_newton_tri.cpp b/src/npair_half_bin_newton_tri.cpp
index 169e710e0e..1f0e3c1187 100644
--- a/src/npair_half_bin_newton_tri.cpp
+++ b/src/npair_half_bin_newton_tri.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_bin_newton_tri.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_multi_newtoff.cpp b/src/npair_half_multi_newtoff.cpp
index 07b5c87a6c..57dcf29cc7 100644
--- a/src/npair_half_multi_newtoff.cpp
+++ b/src/npair_half_multi_newtoff.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_multi_newtoff.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_multi_newton.cpp b/src/npair_half_multi_newton.cpp
index 3d90979329..a9293d3d64 100644
--- a/src/npair_half_multi_newton.cpp
+++ b/src/npair_half_multi_newton.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_multi_newton.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_multi_newton_tri.cpp b/src/npair_half_multi_newton_tri.cpp
index 909c69246b..c1d845cb38 100644
--- a/src/npair_half_multi_newton_tri.cpp
+++ b/src/npair_half_multi_newton_tri.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_multi_newton_tri.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_nsq_newtoff.cpp b/src/npair_half_nsq_newtoff.cpp
index 06e8344332..db369687d0 100644
--- a/src/npair_half_nsq_newtoff.cpp
+++ b/src/npair_half_nsq_newtoff.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_nsq_newtoff.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_nsq_newtoff_ghost.cpp b/src/npair_half_nsq_newtoff_ghost.cpp
index 1865061a8b..0a9b6d0f45 100644
--- a/src/npair_half_nsq_newtoff_ghost.cpp
+++ b/src/npair_half_nsq_newtoff_ghost.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_nsq_newtoff_ghost.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_nsq_newton.cpp b/src/npair_half_nsq_newton.cpp
index 11c71d5609..69489915b2 100644
--- a/src/npair_half_nsq_newton.cpp
+++ b/src/npair_half_nsq_newton.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_nsq_newton.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_respa_bin_newtoff.cpp b/src/npair_half_respa_bin_newtoff.cpp
index 0145771f4a..8c1d8d684f 100644
--- a/src/npair_half_respa_bin_newtoff.cpp
+++ b/src/npair_half_respa_bin_newtoff.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_respa_bin_newtoff.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_respa_bin_newton.cpp b/src/npair_half_respa_bin_newton.cpp
index 72a613204d..d2598fa1a4 100644
--- a/src/npair_half_respa_bin_newton.cpp
+++ b/src/npair_half_respa_bin_newton.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_respa_bin_newton.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_respa_bin_newton_tri.cpp b/src/npair_half_respa_bin_newton_tri.cpp
index add1cf6e5c..efe48d48e1 100644
--- a/src/npair_half_respa_bin_newton_tri.cpp
+++ b/src/npair_half_respa_bin_newton_tri.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_respa_bin_newton_tri.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_respa_nsq_newtoff.cpp b/src/npair_half_respa_nsq_newtoff.cpp
index c0e932f0ae..334ebb5ca8 100644
--- a/src/npair_half_respa_nsq_newtoff.cpp
+++ b/src/npair_half_respa_nsq_newtoff.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_respa_nsq_newtoff.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_respa_nsq_newton.cpp b/src/npair_half_respa_nsq_newton.cpp
index f7d161896d..7ecd02b0c5 100644
--- a/src/npair_half_respa_nsq_newton.cpp
+++ b/src/npair_half_respa_nsq_newton.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_respa_nsq_newton.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_size_bin_newtoff.cpp b/src/npair_half_size_bin_newtoff.cpp
index 021452028b..b9e44675ac 100644
--- a/src/npair_half_size_bin_newtoff.cpp
+++ b/src/npair_half_size_bin_newtoff.cpp
@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_half_size_bin_newtoff.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_size_bin_newton.cpp b/src/npair_half_size_bin_newton.cpp
index 760c09570a..93bcc25373 100644
--- a/src/npair_half_size_bin_newton.cpp
+++ b/src/npair_half_size_bin_newton.cpp
@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_half_size_bin_newton.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_size_bin_newton_tri.cpp b/src/npair_half_size_bin_newton_tri.cpp
index d831982ed6..39068c02bc 100644
--- a/src/npair_half_size_bin_newton_tri.cpp
+++ b/src/npair_half_size_bin_newton_tri.cpp
@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_half_size_bin_newton_tri.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_size_nsq_newtoff.cpp b/src/npair_half_size_nsq_newtoff.cpp
index 1c2fe5f3d5..6f169d0b6c 100644
--- a/src/npair_half_size_nsq_newtoff.cpp
+++ b/src/npair_half_size_nsq_newtoff.cpp
@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_half_size_nsq_newtoff.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_half_size_nsq_newton.cpp b/src/npair_half_size_nsq_newton.cpp
index ce9f8ec186..d427c14809 100644
--- a/src/npair_half_size_nsq_newton.cpp
+++ b/src/npair_half_size_nsq_newton.cpp
@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_half_size_nsq_newton.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_halffull_newtoff.cpp b/src/npair_halffull_newtoff.cpp
index 84816f07b2..6ff5433e88 100644
--- a/src/npair_halffull_newtoff.cpp
+++ b/src/npair_halffull_newtoff.cpp
@@ -12,12 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_halffull_newtoff.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/npair_halffull_newton.cpp b/src/npair_halffull_newton.cpp
index 371bbd33a8..0912cfe12f 100644
--- a/src/npair_halffull_newton.cpp
+++ b/src/npair_halffull_newton.cpp
@@ -12,12 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_halffull_newton.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/npair_skip.cpp b/src/npair_skip.cpp
index 1fe202537a..028041a947 100644
--- a/src/npair_skip.cpp
+++ b/src/npair_skip.cpp
@@ -12,12 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_skip.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp
index 094797694c..64475166e3 100644
--- a/src/pair_buck_coul_cut.cpp
+++ b/src/pair_buck_coul_cut.cpp
@@ -15,9 +15,8 @@
    Contributing author: Eduardo Bringa (LLNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include "pair_buck_coul_cut.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp
index 196e064219..28973026cd 100644
--- a/src/pair_coul_cut.cpp
+++ b/src/pair_coul_cut.cpp
@@ -11,9 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_coul_cut.h"
 #include "atom.h"
diff --git a/src/pointers.h b/src/pointers.h
index 5df5b72d47..1af07d5158 100644
--- a/src/pointers.h
+++ b/src/pointers.h
@@ -23,6 +23,7 @@
 
 #include "lmptype.h"   // IWYU pragma: export
 #include <mpi.h>
+#include <cstddef>     // IWYU pragme: export
 #include <cstdio>      // IWYU pragma: export
 #include "lammps.h"    // IWYU pragma: export
 
diff --git a/src/variable.cpp b/src/variable.cpp
index 1416754073..111fc75a9a 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
@@ -34,7 +35,6 @@
 #include "thermo.h"
 #include "random_mars.h"
 #include "math_const.h"
-#include "atom_masks.h"
 #include "lmppython.h"
 #include "memory.h"
 #include "info.h"

From 3cd1095dd83aa2b619000f04194e6f211ae2457a Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Mon, 1 Jul 2019 16:12:51 -0400
Subject: [PATCH 384/760] Add line for compute hma

---
 src/USER-MISC/README | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index 219e19673d..18a3bfa629 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -30,6 +30,7 @@ compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007
 compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013
 compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017
 compute entropy/atom, Pablo Piaggi (EPFL), pablo.piaggi at epfl.ch, 15 June 2018
+compute hma, Andrew Schultz & David Kofke (UB), ajs42 at buffalo.edu & kofke at buffalo.edu, 1 Jul 2019
 compute pressure/cylinder, Cody K. Addington (NCSU), , 2 Oct 2018
 compute stress/mop, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18
 compute stress/mop/profile, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18

From 7547e1dae621f02e14e8e77bffc6ad3c6300e59e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 1 Jul 2019 17:10:21 -0400
Subject: [PATCH 385/760] make certain that the vector storage and the
 size_vector variable are consistent in computes

---
 src/ASPHERE/compute_temp_asphere.cpp     | 2 +-
 src/BODY/compute_temp_body.cpp           | 2 +-
 src/CORESHELL/compute_temp_cs.cpp        | 2 +-
 src/SPIN/compute_spin.cpp                | 2 +-
 src/USER-BOCS/compute_pressure_bocs.cpp  | 6 +++---
 src/USER-DRUDE/compute_temp_drude.cpp    | 2 +-
 src/USER-EFF/compute_temp_deform_eff.cpp | 2 +-
 src/USER-EFF/compute_temp_region_eff.cpp | 2 +-
 src/USER-FEP/compute_fep.cpp             | 2 +-
 src/USER-MISC/compute_temp_rotate.cpp    | 2 +-
 src/compute_com.cpp                      | 2 +-
 src/compute_group_group.cpp              | 2 +-
 src/compute_gyration.cpp                 | 2 +-
 src/compute_heat_flux.cpp                | 2 +-
 src/compute_msd.cpp                      | 2 +-
 src/compute_pressure.cpp                 | 2 +-
 src/compute_temp.cpp                     | 2 +-
 src/compute_temp_chunk.cpp               | 2 +-
 src/compute_temp_com.cpp                 | 2 +-
 src/compute_temp_deform.cpp              | 2 +-
 src/compute_temp_partial.cpp             | 2 +-
 src/compute_temp_ramp.cpp                | 2 +-
 src/compute_temp_region.cpp              | 2 +-
 src/compute_temp_sphere.cpp              | 2 +-
 src/compute_vacf.cpp                     | 2 +-
 25 files changed, 27 insertions(+), 27 deletions(-)

diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp
index 011d8cae80..651c228e41 100644
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@@ -78,7 +78,7 @@ ComputeTempAsphere::ComputeTempAsphere(LAMMPS *lmp, int narg, char **arg) :
 
   if (mode == ROTATE) extra_dof = 0;
 
-  vector = new double[6];
+  vector = new double[size_vector];
 
 }
 
diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp
index 5446fb6d64..b560bdd11d 100644
--- a/src/BODY/compute_temp_body.cpp
+++ b/src/BODY/compute_temp_body.cpp
@@ -71,7 +71,7 @@ ComputeTempBody::ComputeTempBody(LAMMPS *lmp, int narg, char **arg) :
     } else error->all(FLERR,"Illegal compute temp/body command");
   }
 
-  vector = new double[6];
+  vector = new double[size_vector];
 
 }
 
diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
index 03ebfa154d..dac0d60fce 100644
--- a/src/CORESHELL/compute_temp_cs.cpp
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -101,7 +101,7 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) :
 
   // allocate memory
 
-  vector = new double[6];
+  vector = new double[size_vector];
   maxatom = 0;
   vint = NULL;
 
diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp
index 0a881e1de6..501b708c88 100644
--- a/src/SPIN/compute_spin.cpp
+++ b/src/SPIN/compute_spin.cpp
@@ -149,6 +149,6 @@ void ComputeSpin::compute_vector()
 
 void ComputeSpin::allocate()
 {
-  memory->create(vector,6,"compute/spin:vector");
+  memory->create(vector,size_vector,"compute/spin:vector");
 }
 
diff --git a/src/USER-BOCS/compute_pressure_bocs.cpp b/src/USER-BOCS/compute_pressure_bocs.cpp
index fc24efab4c..c43910ec6d 100644
--- a/src/USER-BOCS/compute_pressure_bocs.cpp
+++ b/src/USER-BOCS/compute_pressure_bocs.cpp
@@ -106,9 +106,9 @@ ComputePressureBocs::ComputePressureBocs(LAMMPS *lmp, int narg, char **arg) :
 
   if (keflag && id_temp == NULL)
     error->all(FLERR,"Compute pressure/bocs requires temperature ID "
-	       "to include kinetic energy");
+               "to include kinetic energy");
 
-  vector = new double[6];
+  vector = new double[size_vector];
   nvirial = 0;
   vptr = NULL;
 }
@@ -365,7 +365,7 @@ void ComputePressureBocs::compute_vector()
 
   if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
     error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
-	       "tensor components with kspace_style msm");
+               "tensor components with kspace_style msm");
 
   // invoke temperature if it hasn't been already
 
diff --git a/src/USER-DRUDE/compute_temp_drude.cpp b/src/USER-DRUDE/compute_temp_drude.cpp
index 27b525c07d..4830e950d0 100644
--- a/src/USER-DRUDE/compute_temp_drude.cpp
+++ b/src/USER-DRUDE/compute_temp_drude.cpp
@@ -46,7 +46,7 @@ ComputeTempDrude::ComputeTempDrude(LAMMPS *lmp, int narg, char **arg) :
   extlist[2] = extlist[3] = extlist[4] = extlist[5] = 1;
   tempflag = 0; // because does not compute a single temperature (scalar and vector)
 
-  vector = new double[6];
+  vector = new double[size_vector];
   fix_drude = NULL;
   id_temp = NULL;
   temperature = NULL;
diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp
index 23abb4f99d..621eff210f 100644
--- a/src/USER-EFF/compute_temp_deform_eff.cpp
+++ b/src/USER-EFF/compute_temp_deform_eff.cpp
@@ -54,7 +54,7 @@ ComputeTempDeformEff::ComputeTempDeformEff(LAMMPS *lmp, int narg, char **arg) :
 
   maxbias = 0;
   vbiasall = NULL;
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp
index 659bdfca5e..8cab690367 100644
--- a/src/USER-EFF/compute_temp_region_eff.cpp
+++ b/src/USER-EFF/compute_temp_region_eff.cpp
@@ -58,7 +58,7 @@ ComputeTempRegionEff::ComputeTempRegionEff(LAMMPS *lmp, int narg, char **arg) :
 
   maxbias = 0;
   vbiasall = NULL;
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-FEP/compute_fep.cpp b/src/USER-FEP/compute_fep.cpp
index 0e5f164f88..dc0b71e71b 100644
--- a/src/USER-FEP/compute_fep.cpp
+++ b/src/USER-FEP/compute_fep.cpp
@@ -53,7 +53,7 @@ ComputeFEP::ComputeFEP(LAMMPS *lmp, int narg, char **arg) :
   size_vector = 3;
   extvector = 0;
 
-  vector = new double[3];
+  vector = new double[size_vector];
 
   fepinitflag = 0;    // avoid init to run entirely when called by write_data
 
diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp
index 66f1b8f5f7..36093bd1e1 100644
--- a/src/USER-MISC/compute_temp_rotate.cpp
+++ b/src/USER-MISC/compute_temp_rotate.cpp
@@ -46,7 +46,7 @@ ComputeTempRotate::ComputeTempRotate(LAMMPS *lmp, int narg, char **arg) :
 
   maxbias = 0;
   vbiasall = NULL;
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_com.cpp b/src/compute_com.cpp
index 27606cbc6f..2496aa9446 100644
--- a/src/compute_com.cpp
+++ b/src/compute_com.cpp
@@ -29,7 +29,7 @@ ComputeCOM::ComputeCOM(LAMMPS *lmp, int narg, char **arg) :
   size_vector = 3;
   extvector = 0;
 
-  vector = new double[3];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp
index e55f679b2e..17e8737350 100644
--- a/src/compute_group_group.cpp
+++ b/src/compute_group_group.cpp
@@ -105,7 +105,7 @@ ComputeGroupGroup::ComputeGroupGroup(LAMMPS *lmp, int narg, char **arg) :
     } else error->all(FLERR,"Illegal compute group/group command");
   }
 
-  vector = new double[3];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_gyration.cpp b/src/compute_gyration.cpp
index f8d19853e0..0e29c0d667 100644
--- a/src/compute_gyration.cpp
+++ b/src/compute_gyration.cpp
@@ -33,7 +33,7 @@ ComputeGyration::ComputeGyration(LAMMPS *lmp, int narg, char **arg) :
   extscalar = 0;
   extvector = 0;
 
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp
index e402da7842..0b37865034 100644
--- a/src/compute_heat_flux.cpp
+++ b/src/compute_heat_flux.cpp
@@ -70,7 +70,7 @@ ComputeHeatFlux::ComputeHeatFlux(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,
                "Compute heat/flux compute ID does not compute stress/atom");
 
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp
index fc47b2609a..608d3e6b33 100644
--- a/src/compute_msd.cpp
+++ b/src/compute_msd.cpp
@@ -115,7 +115,7 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) :
 
   // displacement vector
 
-  vector = new double[4];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index dde02a5aed..978cad0cad 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -101,7 +101,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Compute pressure requires temperature ID "
                "to include kinetic energy");
 
-  vector = new double[6];
+  vector = new double[size_vector];
   nvirial = 0;
   vptr = NULL;
 }
diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp
index f7d3a890ec..70a7734593 100644
--- a/src/compute_temp.cpp
+++ b/src/compute_temp.cpp
@@ -37,7 +37,7 @@ ComputeTemp::ComputeTemp(LAMMPS *lmp, int narg, char **arg) :
   extvector = 1;
   tempflag = 1;
 
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index 920515e05c..396492e18d 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -125,7 +125,7 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // vector data
 
-  vector = new double[6];
+  vector = new double[size_vector];
 
   // chunk-based data
 
diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp
index f2ad40ea43..c46a17497f 100644
--- a/src/compute_temp_com.cpp
+++ b/src/compute_temp_com.cpp
@@ -39,7 +39,7 @@ ComputeTempCOM::ComputeTempCOM(LAMMPS *lmp, int narg, char **arg) :
   tempflag = 1;
   tempbias = 1;
 
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_temp_deform.cpp b/src/compute_temp_deform.cpp
index 39780b5cf6..280c17dd08 100644
--- a/src/compute_temp_deform.cpp
+++ b/src/compute_temp_deform.cpp
@@ -48,7 +48,7 @@ ComputeTempDeform::ComputeTempDeform(LAMMPS *lmp, int narg, char **arg) :
 
   maxbias = 0;
   vbiasall = NULL;
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp
index 4425aebdda..ee72ba3e74 100644
--- a/src/compute_temp_partial.cpp
+++ b/src/compute_temp_partial.cpp
@@ -49,7 +49,7 @@ ComputeTempPartial::ComputeTempPartial(LAMMPS *lmp, int narg, char **arg) :
 
   maxbias = 0;
   vbiasall = NULL;
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp
index ba572645f3..36e7f51ce4 100644
--- a/src/compute_temp_ramp.cpp
+++ b/src/compute_temp_ramp.cpp
@@ -101,7 +101,7 @@ ComputeTempRamp::ComputeTempRamp(LAMMPS *lmp, int narg, char **arg) :
 
   maxbias = 0;
   vbiasall = NULL;
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_temp_region.cpp b/src/compute_temp_region.cpp
index 4aa4dac0a1..0c54aeb63c 100644
--- a/src/compute_temp_region.cpp
+++ b/src/compute_temp_region.cpp
@@ -49,7 +49,7 @@ ComputeTempRegion::ComputeTempRegion(LAMMPS *lmp, int narg, char **arg) :
 
   maxbias = 0;
   vbiasall = NULL;
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp
index 651da6dee5..23e74634b5 100644
--- a/src/compute_temp_sphere.cpp
+++ b/src/compute_temp_sphere.cpp
@@ -72,7 +72,7 @@ ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) :
 
   if (mode == ROTATE) extra_dof = 0;
 
-  vector = new double[6];
+  vector = new double[size_vector];
 
   // error checks
 
diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp
index 3ef3acf0bf..d46b8b5fa0 100644
--- a/src/compute_vacf.cpp
+++ b/src/compute_vacf.cpp
@@ -75,7 +75,7 @@ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) :
 
   // displacement vector
 
-  vector = new double[4];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

From ef1b62a42219652cce3750dea3cab3697e8bae26 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Mon, 1 Jul 2019 20:44:03 -0400
Subject: [PATCH 386/760] rename single2nd => single_hessian

---
 src/USER-MISC/compute_hma.cpp | 2 +-
 src/pair.cpp                  | 2 +-
 src/pair.h                    | 4 ++--
 src/pair_lj_smooth_linear.cpp | 4 ++--
 src/pair_lj_smooth_linear.h   | 2 +-
 5 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/src/USER-MISC/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp
index 15cadbdd45..a14084b9ca 100644
--- a/src/USER-MISC/compute_hma.cpp
+++ b/src/USER-MISC/compute_hma.cpp
@@ -360,7 +360,7 @@ void ComputeHMA::compute_vector()
           if (rsq < cutsq[itype][jtype]) {
             double* jdr = deltaR[j];
             double fforce, d2u[6];
-            force->pair->single2nd(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u);
+            force->pair->single_hessian(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u);
             int m = 0;
             for (int k=0; k<3; k++) {
               double a = fac;
diff --git a/src/pair.cpp b/src/pair.cpp
index 61a75dd150..43fc9bc907 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -60,7 +60,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   comm_forward = comm_reverse = comm_reverse_off = 0;
 
   single_enable = 1;
-  single2nd_enable = 0;
+  single_hessian_enable = 0;
   restartinfo = 1;
   respa_enable = 0;
   one_coeff = 0;
diff --git a/src/pair.h b/src/pair.h
index 8d7362adba..d85b9af0c3 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -46,7 +46,7 @@ class Pair : protected Pointers {
   int comm_reverse_off;          // size of reverse comm even if newton off
 
   int single_enable;             // 1 if single() routine exists
-  int single2nd_enable;          // 1 if single2nd() routine exists
+  int single_hessian_enable;     // 1 if single_hessian() routine exists
   int restartinfo;               // 1 if pair style writes restart info
   int respa_enable;              // 1 if inner/middle/outer rRESPA routines
   int one_coeff;                 // 1 if allows only one coeff * * call
@@ -151,7 +151,7 @@ class Pair : protected Pointers {
 
   void pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]);
 
-  virtual double single2nd(int, int, int, int,
+  virtual double single_hessian(int, int, int, int,
                         double, double[3], double, double,
                         double& fforce, double d2u[6]) {
     fforce = 0.0;
diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp
index 0aa19570f2..3ebdda4143 100644
--- a/src/pair_lj_smooth_linear.cpp
+++ b/src/pair_lj_smooth_linear.cpp
@@ -31,7 +31,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) {
-  single2nd_enable = 1;
+  single_hessian_enable = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -349,7 +349,7 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype,
   return factor_lj*philj;
 }
 
-double PairLJSmoothLinear::single2nd(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+double PairLJSmoothLinear::single_hessian(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
                          double delr[3], double factor_coul, double factor_lj,
                          double &fforce, double d2u[6])
 {
diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h
index a43cbc23e2..7e26a7011e 100644
--- a/src/pair_lj_smooth_linear.h
+++ b/src/pair_lj_smooth_linear.h
@@ -38,7 +38,7 @@ class PairLJSmoothLinear : public Pair {
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
   double single(int, int, int, int, double, double, double, double &);
-  double single2nd(int, int, int, int, double, double[3], double, double, double&, double[6]);
+  double single_hessian(int, int, int, int, double, double[3], double, double, double&, double[6]);
 
  protected:
   double cut_global;

From 6fc5810bb4d4b0d0042204926bf04d29259db063 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 2 Jul 2019 01:30:11 -0400
Subject: [PATCH 387/760] with the refactored include handling we can allow
 include in if/then/else

---
 doc/src/if.txt |  3 +--
 src/input.cpp  | 28 ++++++++--------------------
 src/input.h    |  1 -
 3 files changed, 9 insertions(+), 23 deletions(-)

diff --git a/doc/src/if.txt b/doc/src/if.txt
index 20caf1a1ef..ceec8f55db 100644
--- a/doc/src/if.txt
+++ b/doc/src/if.txt
@@ -57,8 +57,7 @@ Boolean expression is FALSE, then no commands are executed.
 The syntax for Boolean expressions is described below.
 
 Each command (t1, f1, e1, etc) can be any valid LAMMPS input script
-command, except an "include"_include.html command, which is not
-allowed.  If the command is more than one word, it must enclosed in
+command.  If the command is more than one word, it must enclosed in
 quotes, so it will be treated as a single argument, as in the examples
 above.
 
diff --git a/src/input.cpp b/src/input.cpp
index 9e0ad78d9e..390ca37bf3 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -82,7 +82,6 @@ Input::Input(LAMMPS *lmp, int argc, char **argv) : Pointers(lmp)
   label_active = 0;
   labelstr = NULL;
   jump_skip = 0;
-  ifthenelse_flag = 0;
 
   if (me == 0) {
     nfile = maxfile = 1;
@@ -962,11 +961,10 @@ void Input::ifthenelse()
       ncommands++;
     }
 
-    ifthenelse_flag = 1;
-    for (int i = 0; i < ncommands; i++) one(commands[i]);
-    ifthenelse_flag = 0;
-
-    for (int i = 0; i < ncommands; i++) delete [] commands[i];
+    for (int i = 0; i < ncommands; i++) {
+      one(commands[i]);
+      delete [] commands[i];
+    }
     delete [] commands;
 
     return;
@@ -1018,13 +1016,10 @@ void Input::ifthenelse()
 
     // execute the list of commands
 
-    ifthenelse_flag = 1;
-    for (int i = 0; i < ncommands; i++) one(commands[i]);
-    ifthenelse_flag = 0;
-
-    // clean up
-
-    for (int i = 0; i < ncommands; i++) delete [] commands[i];
+    for (int i = 0; i < ncommands; i++) {
+      one(commands[i]);
+      delete [] commands[i];
+    }
     delete [] commands;
 
     return;
@@ -1037,13 +1032,6 @@ void Input::include()
 {
   if (narg != 1) error->all(FLERR,"Illegal include command");
 
-  // do not allow include inside an if command
-  // NOTE: this check will fail if a 2nd if command was inside the if command
-  //       and came before the include
-
-  if (ifthenelse_flag)
-    error->all(FLERR,"Cannot use include command within an if command");
-
   if (me == 0) {
     if (nfile == maxfile) {
       maxfile++;
diff --git a/src/input.h b/src/input.h
index 33e83bfb06..7b6e55c2ba 100644
--- a/src/input.h
+++ b/src/input.h
@@ -54,7 +54,6 @@ class Input : protected Pointers {
   int label_active;            // 0 = no label, 1 = looking for label
   char *labelstr;              // label string being looked for
   int jump_skip;               // 1 if skipping next jump, 0 otherwise
-  int ifthenelse_flag;         // 1 if executing commands inside an if-then-else
 
   FILE **infiles;              // list of open input files
 

From 968335d4fdc15ec3db520cb780895e5eca151d41 Mon Sep 17 00:00:00 2001
From: Julien Devemy <julien.devemy@uca.fr>
Date: Tue, 2 Jul 2019 10:34:10 +0200
Subject: [PATCH 388/760] Remove useless things

---
 src/compute_pressure.cpp | 2 +-
 src/compute_pressure.h   | 1 -
 src/pair_hybrid.h        | 1 -
 3 files changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index 96f577219d..16e56cb9df 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -87,7 +87,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
         pstyle = new char[n];
         strcpy(pstyle,arg[iarg++]);
 
-        nsub = 0;
+        int nsub = 0;
 
         if (narg > iarg) {
           if (isdigit(arg[iarg][0])) {
diff --git a/src/compute_pressure.h b/src/compute_pressure.h
index 31983e8e2c..2982271390 100644
--- a/src/compute_pressure.h
+++ b/src/compute_pressure.h
@@ -49,7 +49,6 @@ class ComputePressure : public Compute {
   void virial_compute(int, int);
 
  private:
-  int nsub;
   char *pstyle;
 };
 
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 1e0130ba3d..e313e16f18 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -33,7 +33,6 @@ class PairHybrid : public Pair {
   friend class Respa;
   friend class Info;
   friend class PairDeprecated;
-  friend class ComputePressure;
  public:
   PairHybrid(class LAMMPS *);
   virtual ~PairHybrid();

From 0761c4dbb97fbbbe3b61f37fc62b7ca61f74b558 Mon Sep 17 00:00:00 2001
From: Julien Devemy <julien.devemy@uca.fr>
Date: Tue, 2 Jul 2019 10:47:36 +0200
Subject: [PATCH 389/760] Name change hybridpair->pair/hybrid

---
 doc/src/compute_pressure.txt |  2 +-
 src/compute_pressure.cpp     | 20 ++++++++++----------
 src/compute_pressure.h       |  4 ++--
 3 files changed, 13 insertions(+), 13 deletions(-)

diff --git a/doc/src/compute_pressure.txt b/doc/src/compute_pressure.txt
index 070376075e..b8d52b83de 100644
--- a/doc/src/compute_pressure.txt
+++ b/doc/src/compute_pressure.txt
@@ -22,7 +22,7 @@ keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {ks
 
 compute 1 all pressure thermo_temp
 compute 1 all pressure NULL pair bond
-compute 1 all pressure NULL hybridpair lj/cut :pre
+compute 1 all pressure NULL pair/hybrid lj/cut :pre
 
 [Description:]
 
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index 16e56cb9df..d586b7d953 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -67,7 +67,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
 
   // process optional args
 
-  hybridpairflag = 0;
+  pairhybridflag = 0;
   if (narg == 4) {
     keflag = 1;
     pairflag = 1;
@@ -81,7 +81,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
     int iarg = 4;
     while (iarg < narg) {
       if (strcmp(arg[iarg],"ke") == 0) keflag = 1;
-      else if (strcmp(arg[iarg],"hybridpair") == 0) {
+      else if (strcmp(arg[iarg],"pair/hybrid") == 0) {
         int n = strlen(arg[++iarg]) + 1;
         if (lmp->suffix) n += strlen(lmp->suffix) + 1;
         pstyle = new char[n];
@@ -100,17 +100,17 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
 
         // check if pair style with and without suffix exists
 
-        hybridpair = (Pair *) force->pair_match(pstyle,1,nsub);
-        if (!hybridpair && lmp->suffix) {
+        pairhybrid = (Pair *) force->pair_match(pstyle,1,nsub);
+        if (!pairhybrid && lmp->suffix) {
           strcat(pstyle,"/");
           strcat(pstyle,lmp->suffix);
-          hybridpair = (Pair *) force->pair_match(pstyle,1,nsub);
+          pairhybrid = (Pair *) force->pair_match(pstyle,1,nsub);
         }
 
-        if (!hybridpair)
+        if (!pairhybrid)
           error->all(FLERR,"Unrecognized pair style in compute pressure command");
 
-        hybridpairflag = 1;
+        pairhybridflag = 1;
       }
       else if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
       else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1;
@@ -173,7 +173,7 @@ void ComputePressure::init()
   nvirial = 0;
   vptr = NULL;
 
-  if (hybridpairflag && force->pair) nvirial++;
+  if (pairhybridflag && force->pair) nvirial++;
   if (pairflag && force->pair) nvirial++;
   if (bondflag && atom->molecular && force->bond) nvirial++;
   if (angleflag && atom->molecular && force->angle) nvirial++;
@@ -186,10 +186,10 @@ void ComputePressure::init()
   if (nvirial) {
     vptr = new double*[nvirial];
     nvirial = 0;
-    if (hybridpairflag && force->pair) {
+    if (pairhybridflag && force->pair) {
       PairHybrid *ph = (PairHybrid *) force->pair;
       ph->no_virial_fdotr_compute = 1;
-      vptr[nvirial++] = hybridpair->virial;
+      vptr[nvirial++] = pairhybrid->virial;
     }
     if (pairflag && force->pair) vptr[nvirial++] = force->pair->virial;
     if (bondflag && force->bond) vptr[nvirial++] = force->bond->virial;
diff --git a/src/compute_pressure.h b/src/compute_pressure.h
index 2982271390..76a4066179 100644
--- a/src/compute_pressure.h
+++ b/src/compute_pressure.h
@@ -41,8 +41,8 @@ class ComputePressure : public Compute {
   Compute *temperature;
   char *id_temp;
   double virial[6];
-  int hybridpairflag;
-  class Pair *hybridpair;
+  int pairhybridflag;
+  class Pair *pairhybrid;
   int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
   int fixflag,kspaceflag;
 

From fc1d8f2cbf03245a376dcb9fd4b1dcaf95e36fe5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 2 Jul 2019 01:12:16 -0400
Subject: [PATCH 390/760] more cleanup of include file handling. starting to
 work on files in packages

---
 src/OPT/pair_lj_long_coul_long_opt.cpp   |  1 +
 src/PYTHON/fix_python_invoke.cpp         |  2 +-
 src/PYTHON/fix_python_move.cpp           |  2 +-
 src/PYTHON/pair_python.cpp               |  2 +-
 src/PYTHON/python_impl.cpp               |  2 +-
 src/RIGID/fix_ehex.cpp                   |  7 +--
 src/RIGID/fix_ehex.h                     | 20 ++++-----
 src/RIGID/fix_rattle.cpp                 | 11 -----
 src/RIGID/fix_rattle.h                   |  1 -
 src/RIGID/fix_rigid.cpp                  |  3 +-
 src/RIGID/fix_rigid_nh.cpp               |  1 -
 src/RIGID/fix_rigid_nh_small.cpp         |  3 +-
 src/RIGID/fix_rigid_nph.cpp              |  1 -
 src/SHOCK/fix_append_atoms.cpp           |  2 +-
 src/SHOCK/fix_msst.cpp                   |  5 +--
 src/SHOCK/fix_nphug.cpp                  |  3 --
 src/SHOCK/fix_wall_piston.cpp            |  2 -
 src/SNAP/compute_snav_atom.cpp           |  3 +-
 src/SNAP/pair_snap.cpp                   |  5 +--
 src/SNAP/sna.cpp                         |  8 +---
 src/SPIN/compute_spin.cpp                |  8 +---
 src/SPIN/fix_langevin_spin.cpp           | 24 +++--------
 src/SPIN/fix_neb_spin.cpp                |  4 --
 src/SPIN/fix_nve_spin.cpp                | 16 +------
 src/SPIN/fix_nve_spin.h                  |  2 -
 src/SPIN/fix_precession_spin.cpp         |  9 +---
 src/SPIN/fix_setforce_spin.cpp           |  4 --
 src/SPIN/min_spin.cpp                    |  3 --
 src/SPIN/neb_spin.cpp                    |  8 ----
 src/SPIN/pair_spin.cpp                   | 13 +-----
 src/SPIN/pair_spin.h                     |  2 +-
 src/SPIN/pair_spin_dipole_cut.cpp        |  4 +-
 src/SPIN/pair_spin_dipole_long.cpp       | 55 ++++++++++++------------
 src/SPIN/pair_spin_dmi.cpp               |  8 +---
 src/SPIN/pair_spin_exchange.cpp          |  8 +---
 src/SPIN/pair_spin_magelec.cpp           |  8 +---
 src/SPIN/pair_spin_neel.cpp              |  9 +---
 src/SRD/fix_srd.cpp                      |  3 +-
 src/SRD/fix_wall_srd.cpp                 |  4 +-
 src/USER-EFF/atom_vec_electron.cpp       |  2 -
 src/USER-EFF/compute_ke_atom_eff.cpp     |  1 -
 src/USER-EFF/compute_ke_eff.cpp          |  2 -
 src/USER-EFF/compute_temp_deform_eff.cpp |  1 -
 src/USER-EFF/compute_temp_eff.cpp        |  2 -
 src/USER-EFF/compute_temp_region_eff.cpp |  2 -
 src/USER-EFF/fix_langevin_eff.cpp        |  6 ---
 src/USER-EFF/fix_nh_eff.cpp              |  2 -
 src/USER-EFF/fix_nve_eff.cpp             |  2 -
 src/USER-EFF/fix_nvt_eff.cpp             |  1 -
 src/USER-EFF/fix_temp_rescale_eff.cpp    |  2 -
 src/USER-EFF/pair_eff_cut.cpp            |  3 +-
 src/USER-PHONON/fix_phonon.cpp           |  5 +--
 52 files changed, 76 insertions(+), 231 deletions(-)

diff --git a/src/OPT/pair_lj_long_coul_long_opt.cpp b/src/OPT/pair_lj_long_coul_long_opt.cpp
index 243b64391f..03853057f4 100644
--- a/src/OPT/pair_lj_long_coul_long_opt.cpp
+++ b/src/OPT/pair_lj_long_coul_long_opt.cpp
@@ -16,6 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include <cmath>
+#include <cstring>
 #include "pair_lj_long_coul_long_opt.h"
 #include "atom.h"
 #include "force.h"
diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp
index f704bd9741..7fa9861c3f 100644
--- a/src/PYTHON/fix_python_invoke.cpp
+++ b/src/PYTHON/fix_python_invoke.cpp
@@ -15,7 +15,7 @@
    Contributing author: Richard Berger (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <Python.h>
+#include <Python.h>   // IWYU pragma: keep
 #include <cstring>
 #include "fix_python_invoke.h"
 #include "force.h"
diff --git a/src/PYTHON/fix_python_move.cpp b/src/PYTHON/fix_python_move.cpp
index 56b7768669..b253df6828 100644
--- a/src/PYTHON/fix_python_move.cpp
+++ b/src/PYTHON/fix_python_move.cpp
@@ -15,7 +15,7 @@
    Contributing author: Richard Berger (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <Python.h>
+#include <Python.h>   // IWYU pragma: keep
 #include <cstring>
 #include "fix_python_move.h"
 #include "lmppython.h"
diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp
index 638077da48..5b8f23400b 100644
--- a/src/PYTHON/pair_python.cpp
+++ b/src/PYTHON/pair_python.cpp
@@ -15,7 +15,7 @@
    Contributing authors: Axel Kohlmeyer and Richard Berger (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <Python.h>
+#include <Python.h>  // IWYU pragma: keep
 #include <cstdlib>
 #include <cstring>
 #include "pair_python.h"
diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp
index 249d4f7bb1..7456021675 100644
--- a/src/PYTHON/python_impl.cpp
+++ b/src/PYTHON/python_impl.cpp
@@ -17,7 +17,7 @@
 
 #include <cstdlib>
 #include <cstring>
-#include <Python.h>
+#include <Python.h>  // IWYU pragma: keep
 #include "python_impl.h"
 #include "force.h"
 #include "input.h"
diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp
index 1476c71d3f..0bbdea51c6 100644
--- a/src/RIGID/fix_ehex.cpp
+++ b/src/RIGID/fix_ehex.cpp
@@ -22,8 +22,8 @@
    which implements the heat exchange (HEX) algorithm.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_ehex.h"
 #include "atom.h"
@@ -33,14 +33,9 @@
 #include "force.h"
 #include "update.h"
 #include "modify.h"
-#include "input.h"
-#include "variable.h"
 #include "memory.h"
 #include "error.h"
 #include "fix_shake.h"
-#include "neighbor.h"
-#include "comm.h"
-#include "timer.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/RIGID/fix_ehex.h b/src/RIGID/fix_ehex.h
index e29ddac135..860ed3d1f3 100644
--- a/src/RIGID/fix_ehex.h
+++ b/src/RIGID/fix_ehex.h
@@ -22,8 +22,6 @@ FixStyle(ehex,FixEHEX)
 #define LMP_FIX_EHEX_H
 
 #include "fix.h"
-#include "fix_shake.h"
-#include "region.h"
 #define EHEX_DEBUG 0
 
 namespace LAMMPS_NS {
@@ -41,9 +39,9 @@ class FixEHEX : public Fix {
   double memory_usage();
   void update_scalingmask();
   void com_properties(double *, double *, double *, double*, double *, double*);
-  bool rescale_atom(int i, Region*region);
+  bool rescale_atom(int i, class Region *region);
   virtual void grow_arrays(int nmax);
-  bool check_cluster(tagint *shake_atom, int n, Region * region);
+  bool check_cluster(tagint *shake_atom, int n, class Region *region);
 
  private:
   int iregion;
@@ -53,14 +51,14 @@ class FixEHEX : public Fix {
   char *idregion;
   int me;
 
-  double **x;              // coordinates
-  double **f;              // forces
-  double **v;              // velocities
-  double *mass;           // masses
-  double *rmass;          // reduced masses
-  int    *type;           // atom types
+  double **x;               // coordinates
+  double **f;               // forces
+  double **v;               // velocities
+  double *mass;             // masses
+  double *rmass;            // reduced masses
+  int    *type;             // atom types
   int   nlocal;             // number of local atoms
-  FixShake * fshake;        // pointer to fix_shake/fix_rattle
+  class FixShake * fshake;  // pointer to fix_shake/fix_rattle
   int constraints;          // constraints (0/1)
   int cluster;              // rescaling entire clusters (0/1)
   int hex;                  // HEX mode (0/1)
diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp
index 403f3091c6..db43b9e82d 100644
--- a/src/RIGID/fix_rattle.cpp
+++ b/src/RIGID/fix_rattle.cpp
@@ -17,31 +17,20 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
-#include <cstdio>
 #include "fix_rattle.h"
 #include "atom.h"
-#include "atom_vec.h"
-#include "molecule.h"
 #include "update.h"
-#include "respa.h"
 #include "modify.h"
 #include "domain.h"
 #include "force.h"
-#include "bond.h"
-#include "angle.h"
 #include "comm.h"
-#include "group.h"
-#include "fix_respa.h"
-#include "math_const.h"
 #include "math_extra.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
-using namespace MathConst;
 using namespace MathExtra;
 
 // set RATTLE_DEBUG  1 to check constraints at end of timestep
diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h
index 48edaef379..cab148f10c 100644
--- a/src/RIGID/fix_rattle.h
+++ b/src/RIGID/fix_rattle.h
@@ -20,7 +20,6 @@ FixStyle(rattle,FixRattle)
 #ifndef LMP_FIX_RATTLE_H
 #define LMP_FIX_RATTLE_H
 
-#include "fix.h"
 #include "fix_shake.h"
 
 namespace LAMMPS_NS {
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index abb669bc02..19eb22a7fa 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "fix_rigid.h"
@@ -31,7 +31,6 @@
 #include "force.h"
 #include "input.h"
 #include "variable.h"
-#include "output.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 4acc8d3411..2e1090ec88 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -17,7 +17,6 @@
                Miller et al., J Chem Phys. 116, 8649-8659 (2002)
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include "fix_rigid_nh.h"
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index 5016d3f168..8de588bd9b 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -17,8 +17,8 @@
                Miller et al., J Chem Phys. 116, 8649-8659 (2002)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstring>
 #include "fix_rigid_nh_small.h"
 #include "math_extra.h"
@@ -32,7 +32,6 @@
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
-#include "output.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/RIGID/fix_rigid_nph.cpp b/src/RIGID/fix_rigid_nph.cpp
index 45a4a8d09c..6080fb05af 100644
--- a/src/RIGID/fix_rigid_nph.cpp
+++ b/src/RIGID/fix_rigid_nph.cpp
@@ -19,7 +19,6 @@
 
 #include <cstring>
 #include "fix_rigid_nph.h"
-#include "domain.h"
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/SHOCK/fix_append_atoms.cpp b/src/SHOCK/fix_append_atoms.cpp
index 2e515839c5..5e81b75c0d 100644
--- a/src/SHOCK/fix_append_atoms.cpp
+++ b/src/SHOCK/fix_append_atoms.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_append_atoms.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index c800e8a85d..15ee4d370f 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/src/SHOCK/fix_msst.cpp
@@ -17,22 +17,19 @@
    see Reed, Fried, Joannopoulos, Phys Rev Lett, 90, 235503 (2003)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_msst.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
-#include "output.h"
 #include "modify.h"
 #include "fix_external.h"
 #include "compute.h"
 #include "kspace.h"
 #include "update.h"
-#include "respa.h"
 #include "domain.h"
-#include "thermo.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/SHOCK/fix_nphug.cpp b/src/SHOCK/fix_nphug.cpp
index c6df6646cf..5d5a1642c0 100644
--- a/src/SHOCK/fix_nphug.cpp
+++ b/src/SHOCK/fix_nphug.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cstdlib>
 #include <cmath>
 #include "fix_nphug.h"
 #include "modify.h"
@@ -22,8 +21,6 @@
 #include "force.h"
 #include "domain.h"
 #include "group.h"
-#include "memory.h"
-#include "comm.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/SHOCK/fix_wall_piston.cpp b/src/SHOCK/fix_wall_piston.cpp
index eb89e19517..31f70b4174 100644
--- a/src/SHOCK/fix_wall_piston.cpp
+++ b/src/SHOCK/fix_wall_piston.cpp
@@ -13,10 +13,8 @@
 
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_wall_piston.h"
 #include "atom.h"
-#include "modify.h"
 #include "domain.h"
 #include "lattice.h"
 #include "update.h"
diff --git a/src/SNAP/compute_snav_atom.cpp b/src/SNAP/compute_snav_atom.cpp
index 1f702496ed..5faf7a1872 100644
--- a/src/SNAP/compute_snav_atom.cpp
+++ b/src/SNAP/compute_snav_atom.cpp
@@ -10,10 +10,10 @@
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
-#include "sna.h"
 #include <cstring>
 #include <cstdlib>
 #include "compute_snav_atom.h"
+#include "sna.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
@@ -21,7 +21,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "force.h"
-#include "pair.h"
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index f9ba8922a0..f0f3ef72c6 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -11,24 +11,21 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include "pair_snap.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "force.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "sna.h"
-#include "domain.h"
 #include "memory.h"
 #include "error.h"
 
-#include <cmath>
-
 using namespace LAMMPS_NS;
 
 #define MAXLINE 1024
diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index ec545c51b2..d7d9b5163d 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -15,17 +15,11 @@
    Contributing authors: Aidan Thompson, Christian Trott, SNL
 ------------------------------------------------------------------------- */
 
-#include "sna.h"
 #include <cmath>
+#include "sna.h"
 #include "math_const.h"
-#include "math_extra.h"
-#include <cstring>
-#include <cstdlib>
-
 #include "memory.h"
 #include "error.h"
-#include "comm.h"
-#include "atom.h"
 
 using namespace std;
 using namespace LAMMPS_NS;
diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp
index 0a881e1de6..ec11bc68f2 100644
--- a/src/SPIN/compute_spin.cpp
+++ b/src/SPIN/compute_spin.cpp
@@ -22,20 +22,16 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cstring>
-#include "atom.h"
+#include <cmath>
 #include "compute_spin.h"
-#include "domain.h"
+#include "atom.h"
 #include "error.h"
 #include "force.h"
-#include "math_special.h"
 #include "math_const.h"
 #include "memory.h"
-#include "modify.h"
 #include "update.h"
 
 using namespace LAMMPS_NS;
-using namespace MathSpecial;
 using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp
index ec6f719a77..6936c701c6 100644
--- a/src/SPIN/fix_langevin_spin.cpp
+++ b/src/SPIN/fix_langevin_spin.cpp
@@ -21,31 +21,19 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
-
-#include "atom.h"
-#include "atom_vec_ellipsoid.h"
-#include "comm.h"
-#include "compute.h"
-#include "domain.h"
-#include "error.h"
 #include "fix_langevin_spin.h"
+#include "comm.h"
+#include "error.h"
 #include "force.h"
-#include "group.h"
-#include "input.h"
 #include "math_const.h"
-#include "math_extra.h"
 #include "memory.h"
 #include "modify.h"
-#include "random_mars.h"
 #include "random_park.h"
-#include "region.h"
 #include "respa.h"
 #include "update.h"
-#include "variable.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -142,13 +130,11 @@ void FixLangevinSpin::init()
 
 void FixLangevinSpin::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
-    post_force(vflag);
-  else {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
     ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
-  }
+  } else post_force(vflag);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/SPIN/fix_neb_spin.cpp b/src/SPIN/fix_neb_spin.cpp
index a8cb0cd2ca..7ed8967a24 100644
--- a/src/SPIN/fix_neb_spin.cpp
+++ b/src/SPIN/fix_neb_spin.cpp
@@ -23,13 +23,11 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "fix_neb_spin.h"
 #include "universe.h"
 #include "update.h"
 #include "atom.h"
-#include "domain.h"
 #include "comm.h"
 #include "modify.h"
 #include "compute.h"
@@ -37,11 +35,9 @@
 #include "memory.h"
 #include "error.h"
 #include "force.h"
-#include "math_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
-using namespace MathConst;
 
 enum{SINGLE_PROC_DIRECT,SINGLE_PROC_MAP,MULTI_PROC};
 
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index 595ddb0cc2..d35585c7a6 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -21,38 +21,24 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
 #include <cstring>
-
+#include "fix_nve_spin.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "citeme.h"
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_nve_spin.h"
 #include "fix_precession_spin.h"
 #include "fix_langevin_spin.h"
 #include "fix_setforce_spin.h"
 #include "force.h"
-#include "math_vector.h"
-#include "math_extra.h"
-#include "math_const.h"
 #include "memory.h"
 #include "modify.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "pair.h"
-#include "pair_hybrid.h"
 #include "pair_spin.h"
-#include "respa.h"
 #include "update.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
-using namespace MathConst;
-using namespace MathExtra;
 
 static const char cite_fix_nve_spin[] =
   "fix nve/spin command:\n\n"
diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h
index 4800575c06..1e3b87c1fb 100644
--- a/src/SPIN/fix_nve_spin.h
+++ b/src/SPIN/fix_nve_spin.h
@@ -21,8 +21,6 @@ FixStyle(nve/spin,FixNVESpin)
 #define LMP_FIX_NVE_SPIN_H
 
 #include "fix.h"
-#include "pair.h"
-#include "pair_spin.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp
index 1ea134d367..7764bb0438 100644
--- a/src/SPIN/fix_precession_spin.cpp
+++ b/src/SPIN/fix_precession_spin.cpp
@@ -21,21 +21,16 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
+#include "fix_precession_spin.h"
 #include "atom.h"
 #include "error.h"
-#include "domain.h"
-#include "error.h"
-#include "fix_precession_spin.h"
 #include "force.h"
 #include "input.h"
 #include "math_const.h"
-#include "memory.h"
 #include "modify.h"
-#include "neigh_list.h"
 #include "respa.h"
 #include "update.h"
 #include "variable.h"
diff --git a/src/SPIN/fix_setforce_spin.cpp b/src/SPIN/fix_setforce_spin.cpp
index c2807418ec..1ab35c9663 100644
--- a/src/SPIN/fix_setforce_spin.cpp
+++ b/src/SPIN/fix_setforce_spin.cpp
@@ -21,7 +21,6 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include <cstdlib>
 #include "fix_setforce_spin.h"
 #include "atom.h"
@@ -29,12 +28,9 @@
 #include "modify.h"
 #include "domain.h"
 #include "region.h"
-#include "respa.h"
 #include "input.h"
 #include "variable.h"
 #include "memory.h"
-#include "error.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp
index 2bddc110e7..3a330f448a 100644
--- a/src/SPIN/min_spin.cpp
+++ b/src/SPIN/min_spin.cpp
@@ -19,7 +19,6 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "min_spin.h"
 #include "universe.h"
@@ -29,8 +28,6 @@
 #include "output.h"
 #include "timer.h"
 #include "error.h"
-#include "modify.h"
-#include "math_special.h"
 #include "math_const.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index 46a0541488..400ce3d363 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -21,18 +21,12 @@
    Computer Physics Communications, 196, 335-347.
 ------------------------------------------------------------------------- */
 
-// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
-// due to OpenMPI bug which sets INT64_MAX via its mpi.h
-// before lmptype.h can set flags to insure it is done correctly
-
-#include "lmptype.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include "neb_spin.h"
 #include "citeme.h"
-#include "compute.h"
 #include "force.h"
 #include "universe.h"
 #include "atom.h"
@@ -49,10 +43,8 @@
 #include "timer.h"
 #include "memory.h"
 #include "error.h"
-#include "math_const.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 static const char cite_neb_spin[] =
   "neb/spin command:\n\n"
diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp
index 929b79bef3..93d9a1e127 100644
--- a/src/SPIN/pair_spin.cpp
+++ b/src/SPIN/pair_spin.cpp
@@ -21,26 +21,15 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
-
+#include "pair_spin.h"
 #include "atom.h"
-#include "comm.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_nve_spin.h"
 #include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
 #include "math_const.h"
-#include "memory.h"
 #include "modify.h"
 #include "pair.h"
-#include "pair_hybrid.h"
-#include "pair_hybrid_overlay.h"
-#include "pair_spin.h"
 #include "update.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h
index 1be8550c65..3a909e1d13 100644
--- a/src/SPIN/pair_spin.h
+++ b/src/SPIN/pair_spin.h
@@ -14,7 +14,7 @@
 #ifndef LMP_PAIR_SPIN_H
 #define LMP_PAIR_SPIN_H
 
-#include "pair.h"
+#include "pair.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp
index 4ff198488a..8d9b5b8f2b 100644
--- a/src/SPIN/pair_spin_dipole_cut.cpp
+++ b/src/SPIN/pair_spin_dipole_cut.cpp
@@ -21,9 +21,8 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_spin_dipole_cut.h"
 #include "atom.h"
@@ -31,6 +30,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
+#include "fix.h"
 #include "fix_nve_spin.h"
 #include "force.h"
 #include "math_const.h"
diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp
index e3575a6a07..84c55a8c3c 100644
--- a/src/SPIN/pair_spin_dipole_long.cpp
+++ b/src/SPIN/pair_spin_dipole_long.cpp
@@ -13,20 +13,19 @@
 
 /* ------------------------------------------------------------------------
    Contributing authors: Julien Tranchida (SNL)
-			 Stan Moore (SNL)
+                         Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
-
 #include "pair_spin_dipole_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
+#include "fix.h"
 #include "fix_nve_spin.h"
 #include "force.h"
 #include "kspace.h"
@@ -59,12 +58,12 @@ lockfixnvespin(NULL)
   no_virial_fdotr_compute = 1;
   lattice_flag = 0;
 
-  hbar = force->hplanck/MY_2PI;			// eV/(rad.THz)
+  hbar = force->hplanck/MY_2PI;                 // eV/(rad.THz)
   mub = 9.274e-4;                               // in A.Ang^2
   mu_0 = 785.15;                                // in eV/Ang/A^2
   mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);     // in eV.Ang^3
-  //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);	// in eV
-  mub2mu0hbinv = mub2mu0 / hbar;		// in rad.THz
+  //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI);   // in eV
+  mub2mu0hbinv = mub2mu0 / hbar;                // in rad.THz
 
 }
 
@@ -243,7 +242,7 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
   double **x = atom->x;
   double **f = atom->f;
   double **fm = atom->fm;
-  double **sp = atom->sp;	
+  double **sp = atom->sp;       
   int *type = atom->type;  
   int nlocal = atom->nlocal;  
   int newton_pair = force->newton_pair;
@@ -314,36 +313,36 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
         bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv;
         bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv;
 
-	compute_long(i,j,eij,bij,fmi,spi,spj);
-	compute_long_mech(i,j,eij,bij,fmi,spi,spj);
+        compute_long(i,j,eij,bij,fmi,spi,spj);
+        compute_long_mech(i,j,eij,bij,fmi,spi,spj);
       }
 
       // force accumulation
 
-      f[i][0] += fi[0];	 
-      f[i][1] += fi[1];	  	  
+      f[i][0] += fi[0];  
+      f[i][1] += fi[1];           
       f[i][2] += fi[2];
-      fm[i][0] += fmi[0];	 
-      fm[i][1] += fmi[1];	  	  
+      fm[i][0] += fmi[0];        
+      fm[i][1] += fmi[1];                 
       fm[i][2] += fmi[2];
 
       if (newton_pair || j < nlocal) {
-	f[j][0] -= fi[0];	 
-        f[j][1] -= fi[1];	  	  
+        f[j][0] -= fi[0];        
+        f[j][1] -= fi[1];                 
         f[j][2] -= fi[2];
       }
 
       if (eflag) {
-	if (rsq <= local_cut2) {
-	  evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] + 
-	    spi[2]*fmi[2];
-	  evdwl *= hbar;
-	}
+        if (rsq <= local_cut2) {
+          evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] + 
+            spi[2]*fmi[2];
+          evdwl *= hbar;
+        }
       } else evdwl = 0.0;
 
 
       if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
-	  evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
+          evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
 
     }
   }
@@ -365,7 +364,7 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3])
 
   int *type = atom->type;  
   double **x = atom->x;
-  double **sp = atom->sp;	
+  double **sp = atom->sp;       
   double **fm_long = atom->fm_long;
 
   ilist = list->ilist;
@@ -550,7 +549,7 @@ void PairSpinDipoleLong::write_restart(FILE *fp)
     for (j = i; j <= atom->ntypes; j++) {
       fwrite(&setflag[i][j],sizeof(int),1,fp);
       if (setflag[i][j]) {
-	fwrite(&cut_spin_long[i][j],sizeof(int),1,fp);
+        fwrite(&cut_spin_long[i][j],sizeof(int),1,fp);
       }
     }
   }
@@ -573,10 +572,10 @@ void PairSpinDipoleLong::read_restart(FILE *fp)
       if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
       MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
       if (setflag[i][j]) {
-	if (me == 0) {
-	  fread(&cut_spin_long[i][j],sizeof(int),1,fp);
-	}
-	MPI_Bcast(&cut_spin_long[i][j],1,MPI_INT,0,world);
+        if (me == 0) {
+          fread(&cut_spin_long[i][j],sizeof(int),1,fp);
+        }
+        MPI_Bcast(&cut_spin_long[i][j],1,MPI_INT,0,world);
       }
     }
   }
diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp
index 41430d230f..651f4397bd 100644
--- a/src/SPIN/pair_spin_dmi.cpp
+++ b/src/SPIN/pair_spin_dmi.cpp
@@ -21,28 +21,24 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
-
+#include "pair_spin_dmi.h"
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
 #include "force.h"
 #include "fix.h"
 #include "fix_nve_spin.h"
-#include "pair_hybrid.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "math_const.h"
 #include "memory.h"
 #include "modify.h"
-#include "pair_spin_dmi.h"
 #include "update.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp
index 93b6d9501e..059a8f5f34 100644
--- a/src/SPIN/pair_spin_exchange.cpp
+++ b/src/SPIN/pair_spin_exchange.cpp
@@ -21,28 +21,24 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
-
+#include "pair_spin_exchange.h"
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
 #include "fix.h"
 #include "fix_nve_spin.h"
 #include "force.h"
-#include "pair_hybrid.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "math_const.h"
 #include "memory.h"
 #include "modify.h"
-#include "pair_spin_exchange.h"
 #include "update.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp
index 1f1488b93c..55b96582c8 100644
--- a/src/SPIN/pair_spin_magelec.cpp
+++ b/src/SPIN/pair_spin_magelec.cpp
@@ -21,28 +21,24 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
-
+#include "pair_spin_magelec.h"
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
 #include "fix.h"
 #include "fix_nve_spin.h"
 #include "force.h"
-#include "pair_hybrid.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "math_const.h"
 #include "memory.h"
 #include "modify.h"
-#include "pair_spin_magelec.h"
 #include "update.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp
index 03041da17f..4d68dbdc22 100644
--- a/src/SPIN/pair_spin_neel.cpp
+++ b/src/SPIN/pair_spin_neel.cpp
@@ -21,29 +21,24 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
-
+#include "pair_spin_neel.h"
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
-#include "force.h"
 #include "fix.h"
 #include "fix_nve_spin.h"
 #include "force.h"
-#include "pair_hybrid.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "math_const.h"
 #include "memory.h"
 #include "modify.h"
-#include "pair_spin_neel.h"
 #include "update.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index d87d2b5e56..a20ec212fd 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -15,9 +15,9 @@
    Contributing authors: Jeremy Lechman (SNL), Pieter in 't Veld (BASF)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "fix_srd.h"
 #include "math_extra.h"
 #include "atom.h"
@@ -27,7 +27,6 @@
 #include "group.h"
 #include "update.h"
 #include "force.h"
-#include "pair.h"
 #include "domain.h"
 #include "neighbor.h"
 #include "comm.h"
diff --git a/src/SRD/fix_wall_srd.cpp b/src/SRD/fix_wall_srd.cpp
index 24b0c3cec5..cb0f023640 100644
--- a/src/SRD/fix_wall_srd.cpp
+++ b/src/SRD/fix_wall_srd.cpp
@@ -11,11 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "fix_wall_srd.h"
-#include "atom.h"
-#include "modify.h"
 #include "fix.h"
 #include "domain.h"
 #include "lattice.h"
diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp
index 1bc5387c9e..5de78f7510 100644
--- a/src/USER-EFF/atom_vec_electron.cpp
+++ b/src/USER-EFF/atom_vec_electron.cpp
@@ -15,7 +15,6 @@
    Contributing author: Andres Jaramillo-Botero (Caltech)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include "atom_vec_electron.h"
@@ -23,7 +22,6 @@
 #include "comm.h"
 #include "domain.h"
 #include "modify.h"
-#include "force.h"
 #include "fix.h"
 #include "citeme.h"
 #include "memory.h"
diff --git a/src/USER-EFF/compute_ke_atom_eff.cpp b/src/USER-EFF/compute_ke_atom_eff.cpp
index b1b87cd3df..c943366f1b 100644
--- a/src/USER-EFF/compute_ke_atom_eff.cpp
+++ b/src/USER-EFF/compute_ke_atom_eff.cpp
@@ -15,7 +15,6 @@
    Contributing author: Andres Jaramillo-Botero
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include <cstring>
 #include <cstdlib>
 #include "compute_ke_atom_eff.h"
diff --git a/src/USER-EFF/compute_ke_eff.cpp b/src/USER-EFF/compute_ke_eff.cpp
index b4f571cb63..3e277fc66c 100644
--- a/src/USER-EFF/compute_ke_eff.cpp
+++ b/src/USER-EFF/compute_ke_eff.cpp
@@ -16,14 +16,12 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cmath>
 #include <cstdlib>
 #include "compute_ke_eff.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
 #include "domain.h"
-#include "group.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp
index 23abb4f99d..7a12a69982 100644
--- a/src/USER-EFF/compute_temp_deform_eff.cpp
+++ b/src/USER-EFF/compute_temp_deform_eff.cpp
@@ -16,7 +16,6 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cmath>
 #include <cstring>
 #include <cstdlib>
 #include "compute_temp_deform_eff.h"
diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp
index 956461adf1..d745269ff5 100644
--- a/src/USER-EFF/compute_temp_eff.cpp
+++ b/src/USER-EFF/compute_temp_eff.cpp
@@ -17,8 +17,6 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstring>
-#include <cstdlib>
 #include "compute_temp_eff.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp
index 659bdfca5e..cec87b29ab 100644
--- a/src/USER-EFF/compute_temp_region_eff.cpp
+++ b/src/USER-EFF/compute_temp_region_eff.cpp
@@ -16,14 +16,12 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cmath>
 #include <cstring>
 #include <cstdlib>
 #include "compute_temp_region_eff.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
-#include "modify.h"
 #include "domain.h"
 #include "region.h"
 #include "group.h"
diff --git a/src/USER-EFF/fix_langevin_eff.cpp b/src/USER-EFF/fix_langevin_eff.cpp
index d362113997..5158d7c681 100644
--- a/src/USER-EFF/fix_langevin_eff.cpp
+++ b/src/USER-EFF/fix_langevin_eff.cpp
@@ -17,19 +17,13 @@
 
 #include <mpi.h>
 #include <cmath>
-#include <cstring>
 #include <cstdlib>
 #include "fix_langevin_eff.h"
-#include "math_extra.h"
 #include "atom.h"
-#include "force.h"
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
 #include "domain.h"
-#include "region.h"
-#include "respa.h"
-#include "comm.h"
 #include "input.h"
 #include "variable.h"
 #include "random_mars.h"
diff --git a/src/USER-EFF/fix_nh_eff.cpp b/src/USER-EFF/fix_nh_eff.cpp
index 3e0a59612c..034233732e 100644
--- a/src/USER-EFF/fix_nh_eff.cpp
+++ b/src/USER-EFF/fix_nh_eff.cpp
@@ -15,12 +15,10 @@
    Contributing author: Andres Jaramillo-Botero (Caltech)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include <cstdlib>
 #include "fix_nh_eff.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "group.h"
 #include "error.h"
 #include "domain.h"
 
diff --git a/src/USER-EFF/fix_nve_eff.cpp b/src/USER-EFF/fix_nve_eff.cpp
index 699dd9f949..ea719c91c0 100644
--- a/src/USER-EFF/fix_nve_eff.cpp
+++ b/src/USER-EFF/fix_nve_eff.cpp
@@ -15,8 +15,6 @@
    Contributing author: Andres Jaramillo-Botero (Caltech)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
 #include <cstring>
 #include <cstdlib>
 #include "fix_nve_eff.h"
diff --git a/src/USER-EFF/fix_nvt_eff.cpp b/src/USER-EFF/fix_nvt_eff.cpp
index 9e23ee023b..8516accd31 100644
--- a/src/USER-EFF/fix_nvt_eff.cpp
+++ b/src/USER-EFF/fix_nvt_eff.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include <cstring>
-#include <cmath>
 #include "fix_nvt_eff.h"
 #include "group.h"
 #include "modify.h"
diff --git a/src/USER-EFF/fix_temp_rescale_eff.cpp b/src/USER-EFF/fix_temp_rescale_eff.cpp
index 37f45b3c28..4a8f4b0372 100644
--- a/src/USER-EFF/fix_temp_rescale_eff.cpp
+++ b/src/USER-EFF/fix_temp_rescale_eff.cpp
@@ -23,8 +23,6 @@
 #include "force.h"
 #include "group.h"
 #include "update.h"
-#include "domain.h"
-#include "region.h"
 #include "comm.h"
 #include "modify.h"
 #include "compute.h"
diff --git a/src/USER-EFF/pair_eff_cut.cpp b/src/USER-EFF/pair_eff_cut.cpp
index f566922ef7..a4c0557620 100644
--- a/src/USER-EFF/pair_eff_cut.cpp
+++ b/src/USER-EFF/pair_eff_cut.cpp
@@ -15,8 +15,8 @@
    Contributing author: Andres Jaramillo-Botero
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "pair_eff_cut.h"
@@ -31,7 +31,6 @@
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
-#include "atom_vec_electron.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-PHONON/fix_phonon.cpp b/src/USER-PHONON/fix_phonon.cpp
index cdbe4068bc..9b663ce383 100644
--- a/src/USER-PHONON/fix_phonon.cpp
+++ b/src/USER-PHONON/fix_phonon.cpp
@@ -23,8 +23,8 @@
      konglt@sjtu.edu.cn; konglt@gmail.com
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstdlib>
+#include <mpi.h>
+#include <cmath>
 #include <cstring>
 #include "fix_phonon.h"
 #include "fft3d_wrap.h"
@@ -33,7 +33,6 @@
 #include "domain.h"
 #include "force.h"
 #include "group.h"
-#include "lattice.h"
 #include "modify.h"
 #include "update.h"
 #include "citeme.h"

From 350d8f581275b43aceb8c2c14d59701ec2c4b3dd Mon Sep 17 00:00:00 2001
From: Julien Devemy <julien.devemy@uca.fr>
Date: Tue, 2 Jul 2019 15:51:52 +0200
Subject: [PATCH 391/760] Missing some hybridpair replacement

---
 doc/src/compute_pressure.txt | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/compute_pressure.txt b/doc/src/compute_pressure.txt
index b8d52b83de..9b27413cfc 100644
--- a/doc/src/compute_pressure.txt
+++ b/doc/src/compute_pressure.txt
@@ -16,7 +16,7 @@ ID, group-ID are documented in "compute"_compute.html command
 pressure = style name of this compute command
 temp-ID = ID of compute that calculates temperature, can be NULL if not needed
 zero or more keywords may be appended
-keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} or {hybridpair} :ul
+keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} or {pair/hybrid} :ul
 
 [Examples:]
 
@@ -68,7 +68,7 @@ extra keywords are listed, then only those components are summed to
 compute temperature or ke and/or the virial.  The {virial} keyword
 means include all terms except the kinetic energy {ke}.
 
-The {hybridpair} keyword means to only include contribution
+The {pair/hybrid} keyword means to only include contribution
 from a sub-style in a {hybrid} or {hybrid/overlay} pair style.
 
 Details of how LAMMPS computes the virial efficiently for the entire

From 9984cbc99a371665d933e974bb0c84e66c720846 Mon Sep 17 00:00:00 2001
From: Julien Devemy <julien.devemy@uca.fr>
Date: Tue, 2 Jul 2019 16:13:20 +0200
Subject: [PATCH 392/760] Recheck existence of pair style in init

---
 src/compute_pressure.cpp | 16 +++++++++++++++-
 src/compute_pressure.h   |  1 +
 2 files changed, 16 insertions(+), 1 deletion(-)

diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index d586b7d953..2f412c23a0 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -87,7 +87,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
         pstyle = new char[n];
         strcpy(pstyle,arg[iarg++]);
 
-        int nsub = 0;
+        nsub = 0;
 
         if (narg > iarg) {
           if (isdigit(arg[iarg][0])) {
@@ -166,6 +166,20 @@ void ComputePressure::init()
     temperature = modify->compute[icompute];
   }
 
+  // recheck if pair style with and without suffix exists
+
+  if (pairhybridflag) {
+    pairhybrid = (Pair *) force->pair_match(pstyle,1,nsub);
+    if (!pairhybrid && lmp->suffix) {
+      strcat(pstyle,"/");
+      strcat(pstyle,lmp->suffix);
+      pairhybrid = (Pair *) force->pair_match(pstyle,1,nsub);
+    }
+
+    if (!pairhybrid)
+      error->all(FLERR,"Unrecognized pair style in compute pressure command");
+  }
+
   // detect contributions to virial
   // vptr points to all virial[6] contributions
 
diff --git a/src/compute_pressure.h b/src/compute_pressure.h
index 76a4066179..8d0ec4aa04 100644
--- a/src/compute_pressure.h
+++ b/src/compute_pressure.h
@@ -50,6 +50,7 @@ class ComputePressure : public Compute {
 
  private:
   char *pstyle;
+  int nsub;
 };
 
 }

From 11708c8f96aa0f020d8c562a577940578ec4882a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 2 Jul 2019 12:07:26 -0400
Subject: [PATCH 393/760] continue cleaning up include files based on IWYU

---
 src/npair_skip_respa.cpp                   |  3 ---
 src/npair_skip_size.cpp                    |  2 --
 src/npair_skip_size_off2on.cpp             |  2 --
 src/npair_skip_size_off2on_oneside.cpp     |  2 --
 src/nstencil_full_bin_2d.cpp               |  2 --
 src/nstencil_full_bin_3d.cpp               |  2 --
 src/nstencil_full_ghost_bin_2d.cpp         |  2 --
 src/nstencil_full_ghost_bin_3d.cpp         |  2 --
 src/nstencil_full_multi_2d.cpp             |  2 --
 src/nstencil_full_multi_3d.cpp             |  2 --
 src/nstencil_half_bin_2d_newtoff.cpp       |  2 --
 src/nstencil_half_bin_2d_newton.cpp        |  2 --
 src/nstencil_half_bin_2d_newton_tri.cpp    |  2 --
 src/nstencil_half_bin_3d_newtoff.cpp       |  2 --
 src/nstencil_half_bin_3d_newton.cpp        |  2 --
 src/nstencil_half_bin_3d_newton_tri.cpp    |  2 --
 src/nstencil_half_ghost_bin_2d_newtoff.cpp |  2 --
 src/nstencil_half_ghost_bin_3d_newtoff.cpp |  2 --
 src/nstencil_half_multi_2d_newtoff.cpp     |  2 --
 src/nstencil_half_multi_2d_newton.cpp      |  2 --
 src/nstencil_half_multi_2d_newton_tri.cpp  |  2 --
 src/nstencil_half_multi_3d_newtoff.cpp     |  2 --
 src/nstencil_half_multi_3d_newton.cpp      |  2 --
 src/nstencil_half_multi_3d_newton_tri.cpp  |  2 --
 src/ntopo.cpp                              |  2 +-
 src/output.cpp                             |  3 ---
 src/pair.cpp                               | 10 ++--------
 src/pair_beck.cpp                          |  3 +--
 src/pair_born.cpp                          |  3 +--
 src/pair_born_coul_dsf.cpp                 |  4 +---
 src/pair_born_coul_wolf.cpp                |  4 +---
 src/pair_buck.cpp                          |  3 +--
 src/pair_coul_debye.cpp                    |  6 +-----
 src/pair_coul_dsf.cpp                      |  3 +--
 src/pair_coul_streitz.cpp                  |  4 +---
 src/pair_coul_wolf.cpp                     |  4 +---
 src/pair_dpd.cpp                           |  4 +---
 src/pair_dpd_tstat.cpp                     |  1 +
 src/pair_gauss.cpp                         |  4 +---
 src/pair_hybrid.cpp                        |  3 +--
 src/pair_hybrid_overlay.cpp                |  3 ---
 src/pair_lj96_cut.cpp                      |  4 +---
 src/pair_lj_cubic.cpp                      |  5 +----
 src/pair_lj_cut.cpp                        |  4 +---
 44 files changed, 19 insertions(+), 107 deletions(-)

diff --git a/src/npair_skip_respa.cpp b/src/npair_skip_respa.cpp
index 1d4eda5354..68436654b2 100644
--- a/src/npair_skip_respa.cpp
+++ b/src/npair_skip_respa.cpp
@@ -12,12 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_skip_respa.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/npair_skip_size.cpp b/src/npair_skip_size.cpp
index 67717ae576..436d21f76f 100644
--- a/src/npair_skip_size.cpp
+++ b/src/npair_skip_size.cpp
@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_skip_size.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_skip_size_off2on.cpp b/src/npair_skip_size_off2on.cpp
index 74a80e6d3d..cd674ff777 100644
--- a/src/npair_skip_size_off2on.cpp
+++ b/src/npair_skip_size_off2on.cpp
@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_skip_size_off2on.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/npair_skip_size_off2on_oneside.cpp b/src/npair_skip_size_off2on_oneside.cpp
index a042acd1c6..0540592cba 100644
--- a/src/npair_skip_size_off2on_oneside.cpp
+++ b/src/npair_skip_size_off2on_oneside.cpp
@@ -11,9 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_skip_size_off2on_oneside.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/nstencil_full_bin_2d.cpp b/src/nstencil_full_bin_2d.cpp
index 0986c40dd4..b18d990bba 100644
--- a/src/nstencil_full_bin_2d.cpp
+++ b/src/nstencil_full_bin_2d.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_full_bin_2d.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/nstencil_full_bin_3d.cpp b/src/nstencil_full_bin_3d.cpp
index b6a2198132..46ec073ddd 100644
--- a/src/nstencil_full_bin_3d.cpp
+++ b/src/nstencil_full_bin_3d.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_full_bin_3d.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/nstencil_full_ghost_bin_2d.cpp b/src/nstencil_full_ghost_bin_2d.cpp
index bbbf1a4466..5ac19569c5 100644
--- a/src/nstencil_full_ghost_bin_2d.cpp
+++ b/src/nstencil_full_ghost_bin_2d.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_full_ghost_bin_2d.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/nstencil_full_ghost_bin_3d.cpp b/src/nstencil_full_ghost_bin_3d.cpp
index e9abca2174..6ee56516dc 100644
--- a/src/nstencil_full_ghost_bin_3d.cpp
+++ b/src/nstencil_full_ghost_bin_3d.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_full_ghost_bin_3d.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/nstencil_full_multi_2d.cpp b/src/nstencil_full_multi_2d.cpp
index ed2ffe11dc..c69c53a761 100644
--- a/src/nstencil_full_multi_2d.cpp
+++ b/src/nstencil_full_multi_2d.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_full_multi_2d.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/nstencil_full_multi_3d.cpp b/src/nstencil_full_multi_3d.cpp
index c171bfadc5..df47c1e7e9 100644
--- a/src/nstencil_full_multi_3d.cpp
+++ b/src/nstencil_full_multi_3d.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_full_multi_3d.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/nstencil_half_bin_2d_newtoff.cpp b/src/nstencil_half_bin_2d_newtoff.cpp
index e51db6fe7a..f3a6c5d08b 100644
--- a/src/nstencil_half_bin_2d_newtoff.cpp
+++ b/src/nstencil_half_bin_2d_newtoff.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_bin_2d_newtoff.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/nstencil_half_bin_2d_newton.cpp b/src/nstencil_half_bin_2d_newton.cpp
index 9479bbf0c8..8fdc8f1aa9 100644
--- a/src/nstencil_half_bin_2d_newton.cpp
+++ b/src/nstencil_half_bin_2d_newton.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_bin_2d_newton.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/nstencil_half_bin_2d_newton_tri.cpp b/src/nstencil_half_bin_2d_newton_tri.cpp
index 4f89b1c326..30d064fb29 100644
--- a/src/nstencil_half_bin_2d_newton_tri.cpp
+++ b/src/nstencil_half_bin_2d_newton_tri.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_bin_2d_newton_tri.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/nstencil_half_bin_3d_newtoff.cpp b/src/nstencil_half_bin_3d_newtoff.cpp
index 433de400c2..e44a93d47d 100644
--- a/src/nstencil_half_bin_3d_newtoff.cpp
+++ b/src/nstencil_half_bin_3d_newtoff.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_bin_3d_newtoff.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/nstencil_half_bin_3d_newton.cpp b/src/nstencil_half_bin_3d_newton.cpp
index 24c234c004..998ed28afe 100644
--- a/src/nstencil_half_bin_3d_newton.cpp
+++ b/src/nstencil_half_bin_3d_newton.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_bin_3d_newton.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/nstencil_half_bin_3d_newton_tri.cpp b/src/nstencil_half_bin_3d_newton_tri.cpp
index 691ce0bb80..2aae44ceaf 100644
--- a/src/nstencil_half_bin_3d_newton_tri.cpp
+++ b/src/nstencil_half_bin_3d_newton_tri.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_bin_3d_newton_tri.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/nstencil_half_ghost_bin_2d_newtoff.cpp b/src/nstencil_half_ghost_bin_2d_newtoff.cpp
index 4bb0ecafe2..6f9a7585fe 100644
--- a/src/nstencil_half_ghost_bin_2d_newtoff.cpp
+++ b/src/nstencil_half_ghost_bin_2d_newtoff.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_ghost_bin_2d_newtoff.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/nstencil_half_ghost_bin_3d_newtoff.cpp b/src/nstencil_half_ghost_bin_3d_newtoff.cpp
index 1026b11542..6492fe4a4e 100644
--- a/src/nstencil_half_ghost_bin_3d_newtoff.cpp
+++ b/src/nstencil_half_ghost_bin_3d_newtoff.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_ghost_bin_3d_newtoff.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/nstencil_half_multi_2d_newtoff.cpp b/src/nstencil_half_multi_2d_newtoff.cpp
index 567abe2878..63cd3fd524 100644
--- a/src/nstencil_half_multi_2d_newtoff.cpp
+++ b/src/nstencil_half_multi_2d_newtoff.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_multi_2d_newtoff.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/nstencil_half_multi_2d_newton.cpp b/src/nstencil_half_multi_2d_newton.cpp
index 5dc2c37148..f6f6c488a5 100644
--- a/src/nstencil_half_multi_2d_newton.cpp
+++ b/src/nstencil_half_multi_2d_newton.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_multi_2d_newton.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/nstencil_half_multi_2d_newton_tri.cpp b/src/nstencil_half_multi_2d_newton_tri.cpp
index 59a5a1d19e..b44ab36ea0 100644
--- a/src/nstencil_half_multi_2d_newton_tri.cpp
+++ b/src/nstencil_half_multi_2d_newton_tri.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_multi_2d_newton_tri.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/nstencil_half_multi_3d_newtoff.cpp b/src/nstencil_half_multi_3d_newtoff.cpp
index 72b882dddc..5a83c4e002 100644
--- a/src/nstencil_half_multi_3d_newtoff.cpp
+++ b/src/nstencil_half_multi_3d_newtoff.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_multi_3d_newtoff.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/nstencil_half_multi_3d_newton.cpp b/src/nstencil_half_multi_3d_newton.cpp
index 9a5d5cab65..5b0c7f9f63 100644
--- a/src/nstencil_half_multi_3d_newton.cpp
+++ b/src/nstencil_half_multi_3d_newton.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_multi_3d_newton.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/nstencil_half_multi_3d_newton_tri.cpp b/src/nstencil_half_multi_3d_newton_tri.cpp
index 953beb3211..b25a0d0bdb 100644
--- a/src/nstencil_half_multi_3d_newton_tri.cpp
+++ b/src/nstencil_half_multi_3d_newton_tri.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_multi_3d_newton_tri.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/ntopo.cpp b/src/ntopo.cpp
index 8a87a5d6e5..05e287e192 100644
--- a/src/ntopo.cpp
+++ b/src/ntopo.cpp
@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
+#include <mpi.h>
 #include "ntopo.h"
 #include "atom.h"
 #include "neighbor.h"
diff --git a/src/output.cpp b/src/output.cpp
index 6253d7de37..fb2f9a700d 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -11,8 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "output.h"
 #include "style_dump.h"
@@ -26,7 +24,6 @@
 #include "domain.h"
 #include "thermo.h"
 #include "modify.h"
-#include "compute.h"
 #include "force.h"
 #include "dump.h"
 #include "write_restart.h"
diff --git a/src/pair.cpp b/src/pair.cpp
index 2b4863a54c..3d7bdaa62c 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -16,23 +16,17 @@
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
-#include <cctype>
-#include <cfloat>
-#include <climits>
+#include <cfloat>    // IWYU pragma: keep
+#include <climits>   // IWYU pragma: keep
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair.h"
 #include "atom.h"
 #include "neighbor.h"
-#include "neigh_list.h"
 #include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
-#include "update.h"
-#include "modify.h"
 #include "compute.h"
 #include "suffix.h"
 #include "atom_masks.h"
diff --git a/src/pair_beck.cpp b/src/pair_beck.cpp
index 17731ebf0b..8ba3ef80f2 100644
--- a/src/pair_beck.cpp
+++ b/src/pair_beck.cpp
@@ -15,9 +15,8 @@
    Contributing author: Jonathan Zimmerman (Sandia)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include "pair_beck.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/pair_born.cpp b/src/pair_born.cpp
index 78434c91f8..ae7456ddbb 100644
--- a/src/pair_born.cpp
+++ b/src/pair_born.cpp
@@ -15,9 +15,8 @@
    Contributing Author: Sai Jayaraman (Sandia)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_born.h"
 #include "atom.h"
diff --git a/src/pair_born_coul_dsf.cpp b/src/pair_born_coul_dsf.cpp
index 2e565897b5..51b9a2677d 100644
--- a/src/pair_born_coul_dsf.cpp
+++ b/src/pair_born_coul_dsf.cpp
@@ -16,10 +16,8 @@
    References: Fennell and Gezelter, JCP 124, 234104 (2006)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_born_coul_dsf.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/pair_born_coul_wolf.cpp b/src/pair_born_coul_wolf.cpp
index 3bb0e39e57..f4ccac80a1 100644
--- a/src/pair_born_coul_wolf.cpp
+++ b/src/pair_born_coul_wolf.cpp
@@ -15,10 +15,8 @@
    Contributing author: Yongfeng Zhang (INL), yongfeng.zhang@inl.gov
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_born_coul_wolf.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp
index a3cf1a38d6..b9795fb0ed 100644
--- a/src/pair_buck.cpp
+++ b/src/pair_buck.cpp
@@ -11,9 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_buck.h"
 #include "atom.h"
diff --git a/src/pair_coul_debye.cpp b/src/pair_coul_debye.cpp
index c8afdabb93..cd23ef1919 100644
--- a/src/pair_coul_debye.cpp
+++ b/src/pair_coul_debye.cpp
@@ -11,17 +11,13 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_coul_debye.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp
index e487ff171c..4c15b5d330 100644
--- a/src/pair_coul_dsf.cpp
+++ b/src/pair_coul_dsf.cpp
@@ -16,9 +16,8 @@
    References: Fennell and Gezelter, JCP 124, 234104 (2006)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_coul_dsf.h"
 #include "atom.h"
diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp
index 282c855249..f577564ac1 100644
--- a/src/pair_coul_streitz.cpp
+++ b/src/pair_coul_streitz.cpp
@@ -15,8 +15,8 @@
    Contributing author: Ray Shan (Sandia)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "pair_coul_streitz.h"
@@ -27,8 +27,6 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "group.h"
-#include "update.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp
index dbf21b8bee..8c15378de8 100644
--- a/src/pair_coul_wolf.cpp
+++ b/src/pair_coul_wolf.cpp
@@ -15,10 +15,8 @@
    Contributing author: Yongfeng Zhang (INL), yongfeng.zhang@inl.gov
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_coul_wolf.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/pair_dpd.cpp b/src/pair_dpd.cpp
index 914b4aee17..e5e6cf7dae 100644
--- a/src/pair_dpd.cpp
+++ b/src/pair_dpd.cpp
@@ -15,12 +15,10 @@
    Contributing author: Kurt Smith (U Pittsburgh)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include "pair_dpd.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "comm.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/pair_dpd_tstat.cpp b/src/pair_dpd_tstat.cpp
index 1207c954eb..66c8d91ab1 100644
--- a/src/pair_dpd_tstat.cpp
+++ b/src/pair_dpd_tstat.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
 #include "pair_dpd_tstat.h"
 #include "atom.h"
diff --git a/src/pair_gauss.cpp b/src/pair_gauss.cpp
index 2d157d6cac..7df9a417c3 100644
--- a/src/pair_gauss.cpp
+++ b/src/pair_gauss.cpp
@@ -15,15 +15,13 @@
    Contributing author: Sai Jayaraman (Sandia)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_gauss.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 9aff8a387a..daeee3d2b3 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -12,8 +12,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include <cctype>
 #include "pair_hybrid.h"
diff --git a/src/pair_hybrid_overlay.cpp b/src/pair_hybrid_overlay.cpp
index 717c0de1d1..496e3d0406 100644
--- a/src/pair_hybrid_overlay.cpp
+++ b/src/pair_hybrid_overlay.cpp
@@ -11,14 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include <cstring>
 #include <cctype>
 #include "pair_hybrid_overlay.h"
 #include "atom.h"
 #include "force.h"
-#include "neighbor.h"
-#include "neigh_request.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp
index cefe9b87e0..62e645ef2c 100644
--- a/src/pair_lj96_cut.cpp
+++ b/src/pair_lj96_cut.cpp
@@ -15,9 +15,8 @@
    Contributing author: Chuanfu Luo (luochuanfu@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_lj96_cut.h"
 #include "atom.h"
@@ -27,7 +26,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
 #include "memory.h"
diff --git a/src/pair_lj_cubic.cpp b/src/pair_lj_cubic.cpp
index fdbfca608f..8b1b4b7627 100644
--- a/src/pair_lj_cubic.cpp
+++ b/src/pair_lj_cubic.cpp
@@ -16,15 +16,12 @@
    Contributing author: Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_cubic.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp
index 2a0fcde3a5..9284923218 100644
--- a/src/pair_lj_cut.cpp
+++ b/src/pair_lj_cut.cpp
@@ -15,9 +15,8 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_lj_cut.h"
 #include "atom.h"
@@ -27,7 +26,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
 #include "memory.h"

From 0c4af8b820f4d6f559d07086db91a2c1dee67a47 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Tue, 2 Jul 2019 22:13:06 -0600
Subject: [PATCH 394/760] spelling: attempt add file paths to false positives

---
 doc/utils/sphinx-config/conf.py           | 3 +++
 doc/utils/sphinx-config/custom_filters.py | 9 +++++++++
 2 files changed, 12 insertions(+)
 create mode 100644 doc/utils/sphinx-config/custom_filters.py

diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py
index 29de3af156..646fbd2e94 100644
--- a/doc/utils/sphinx-config/conf.py
+++ b/doc/utils/sphinx-config/conf.py
@@ -312,3 +312,6 @@ if spelling_spec:
 
     spelling_lang='en_US'
     spelling_word_list_filename='false_positives.txt'
+
+    from custom_filters import PathFilter
+    spelling_filters = [PathFilter]
diff --git a/doc/utils/sphinx-config/custom_filters.py b/doc/utils/sphinx-config/custom_filters.py
new file mode 100644
index 0000000000..3df26854e4
--- /dev/null
+++ b/doc/utils/sphinx-config/custom_filters.py
@@ -0,0 +1,9 @@
+class PathFilter(Filter):
+    r"""Filter skipping over simple file paths
+    """
+    _DOC_ERRORS = ["zA"]
+    _pattern = re.compile(r"\/[^\s].*")
+    def _skip(self,word):
+        if self._pattern.match(word):
+            return True
+        return False

From 7967cb11339b3ae52e9de9c671e5c611b1d9b1f2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 2 Jul 2019 22:56:56 -0400
Subject: [PATCH 395/760] put implementation header first to avoid issues with
 mpi.h and lmptype.h with OpenMPI

---
 doc/include-file-conventions.md     |  4 ++--
 src/angle.h                         |  2 +-
 src/angle_deprecated.cpp            |  5 +++--
 src/angle_hybrid.cpp                |  2 +-
 src/angle_zero.cpp                  |  2 +-
 src/atom.cpp                        |  2 +-
 src/atom_map.cpp                    |  2 +-
 src/atom_vec.cpp                    |  2 +-
 src/atom_vec_atomic.cpp             |  2 +-
 src/atom_vec_body.cpp               |  2 +-
 src/atom_vec_charge.cpp             |  2 +-
 src/atom_vec_ellipsoid.cpp          |  2 +-
 src/atom_vec_hybrid.cpp             |  2 +-
 src/atom_vec_line.cpp               |  2 +-
 src/atom_vec_sphere.cpp             |  2 +-
 src/atom_vec_tri.cpp                |  2 +-
 src/balance.cpp                     |  2 +-
 src/body.cpp                        |  2 +-
 src/bond.cpp                        |  2 +-
 src/bond_deprecated.cpp             |  2 +-
 src/bond_hybrid.cpp                 |  2 +-
 src/bond_zero.cpp                   |  2 +-
 src/change_box.cpp                  |  2 +-
 src/comm.cpp                        |  2 +-
 src/comm_brick.cpp                  |  2 +-
 src/comm_tiled.cpp                  |  2 +-
 src/compute.cpp                     |  2 +-
 src/compute_adf.cpp                 |  2 +-
 src/compute_aggregate_atom.cpp      |  2 +-
 src/compute_angle.cpp               |  2 +-
 src/compute_angle_local.cpp         |  2 +-
 src/compute_angmom_chunk.cpp        |  2 +-
 src/compute_bond.cpp                |  2 +-
 src/compute_bond_local.cpp          |  2 +-
 src/compute_centro_atom.cpp         |  2 +-
 src/compute_chunk_atom.cpp          |  2 +-
 src/compute_chunk_spread_atom.cpp   |  2 +-
 src/compute_cluster_atom.cpp        |  2 +-
 src/compute_cna_atom.cpp            |  2 +-
 src/compute_com_chunk.cpp           |  2 +-
 src/compute_contact_atom.cpp        |  2 +-
 src/compute_coord_atom.cpp          |  2 +-
 src/compute_deprecated.cpp          |  2 +-
 src/compute_dihedral.cpp            |  2 +-
 src/compute_dihedral_local.cpp      |  2 +-
 src/compute_dipole_chunk.cpp        |  2 +-
 src/compute_displace_atom.cpp       |  2 +-
 src/compute_erotate_sphere.cpp      |  2 +-
 src/compute_erotate_sphere_atom.cpp |  2 +-
 src/compute_fragment_atom.cpp       |  2 +-
 src/compute_global_atom.cpp         |  2 +-
 src/compute_group_group.cpp         |  2 +-
 src/compute_gyration.cpp            |  2 +-
 src/compute_gyration_chunk.cpp      |  2 +-
 src/compute_heat_flux.cpp           |  2 +-
 src/compute_hexorder_atom.cpp       |  2 +-
 src/compute_improper.cpp            |  2 +-
 src/compute_improper_local.cpp      |  2 +-
 src/compute_inertia_chunk.cpp       |  2 +-
 src/compute_ke.cpp                  |  2 +-
 src/compute_ke_atom.cpp             |  2 +-
 src/compute_msd.cpp                 |  2 +-
 src/compute_msd_chunk.cpp           |  2 +-
 src/compute_omega_chunk.cpp         |  2 +-
 src/compute_orientorder_atom.cpp    |  2 +-
 src/compute_pair.cpp                |  2 +-
 src/compute_pair_local.cpp          |  2 +-
 src/compute_pe.cpp                  |  2 +-
 src/compute_pe_atom.cpp             |  2 +-
 src/compute_pressure.cpp            |  2 +-
 src/compute_property_atom.cpp       |  2 +-
 src/compute_property_chunk.cpp      |  2 +-
 src/compute_property_local.cpp      |  2 +-
 src/compute_rdf.cpp                 |  2 +-
 src/compute_reduce.cpp              |  2 +-
 src/compute_reduce_chunk.cpp        |  2 +-
 src/compute_reduce_region.cpp       |  2 +-
 src/compute_slice.cpp               |  2 +-
 src/compute_stress_atom.cpp         |  2 +-
 src/compute_temp.cpp                |  2 +-
 src/compute_temp_chunk.cpp          |  2 +-
 src/compute_temp_com.cpp            |  2 +-
 src/compute_temp_deform.cpp         |  2 +-
 src/compute_temp_partial.cpp        |  2 +-
 src/compute_temp_profile.cpp        |  2 +-
 src/compute_temp_ramp.cpp           |  2 +-
 src/compute_temp_region.cpp         |  2 +-
 src/compute_temp_sphere.cpp         |  2 +-
 src/compute_torque_chunk.cpp        |  2 +-
 src/compute_vacf.cpp                |  2 +-
 src/compute_vcm_chunk.cpp           |  2 +-
 src/create_atoms.cpp                |  2 +-
 src/create_bonds.cpp                |  2 +-
 src/create_box.cpp                  |  2 +-
 src/delete_atoms.cpp                |  2 +-
 src/delete_bonds.cpp                |  2 +-
 src/deprecated.cpp                  |  2 +-
 src/dihedral_deprecated.cpp         |  2 +-
 src/dihedral_hybrid.cpp             |  2 +-
 src/dihedral_zero.cpp               |  2 +-
 src/displace_atoms.cpp              |  2 +-
 src/domain.cpp                      |  2 +-
 src/dump.cpp                        |  2 +-
 src/dump_atom.cpp                   |  2 +-
 src/dump_cfg.cpp                    |  2 +-
 src/dump_custom.cpp                 |  2 +-
 src/dump_dcd.cpp                    |  2 +-
 src/dump_deprecated.cpp             |  2 +-
 src/dump_image.cpp                  |  2 +-
 src/dump_local.cpp                  |  2 +-
 src/dump_movie.cpp                  |  2 +-
 src/dump_xyz.cpp                    |  2 +-
 src/error.cpp                       |  2 +-
 src/finish.cpp                      |  2 +-
 src/fix.cpp                         |  2 +-
 src/fix_adapt.cpp                   |  2 +-
 src/fix_addforce.cpp                |  2 +-
 src/fix_ave_atom.cpp                |  2 +-
 src/fix_ave_chunk.cpp               |  3 +--
 src/fix_ave_correlate.cpp           |  3 +--
 src/fix_ave_histo.cpp               |  3 +--
 src/fix_ave_histo_weight.cpp        |  3 +--
 src/fix_ave_time.cpp                |  3 +--
 src/fix_aveforce.cpp                |  2 +-
 src/fix_balance.cpp                 |  2 +-
 src/fix_box_relax.cpp               |  2 +-
 src/fix_controller.cpp              |  2 +-
 src/fix_deform.cpp                  |  2 +-
 src/fix_deprecated.cpp              |  2 +-
 src/fix_drag.cpp                    |  2 +-
 src/fix_dt_reset.cpp                |  2 +-
 src/fix_enforce2d.cpp               |  2 +-
 src/fix_external.cpp                |  2 +-
 src/fix_gravity.cpp                 |  2 +-
 src/fix_group.cpp                   |  2 +-
 src/fix_halt.cpp                    |  2 +-
 src/fix_heat.cpp                    |  2 +-
 src/fix_indent.cpp                  |  2 +-
 src/fix_langevin.cpp                |  2 +-
 src/fix_lineforce.cpp               |  2 +-
 src/fix_momentum.cpp                |  2 +-
 src/fix_move.cpp                    |  2 +-
 src/fix_neigh_history.cpp           |  2 +-
 src/fix_nh.cpp                      |  2 +-
 src/fix_nh_sphere.cpp               |  2 +-
 src/fix_nph.cpp                     |  2 +-
 src/fix_nph_sphere.cpp              |  2 +-
 src/fix_npt.cpp                     |  2 +-
 src/fix_npt_sphere.cpp              |  2 +-
 src/fix_nve.cpp                     |  2 +-
 src/fix_nve_limit.cpp               |  2 +-
 src/fix_nve_noforce.cpp             |  2 +-
 src/fix_nve_sphere.cpp              |  2 +-
 src/fix_nvt.cpp                     |  2 +-
 src/fix_nvt_sllod.cpp               |  2 +-
 src/fix_nvt_sphere.cpp              |  2 +-
 src/fix_planeforce.cpp              |  2 +-
 src/fix_press_berendsen.cpp         |  2 +-
 src/fix_print.cpp                   |  2 +-
 src/fix_property_atom.cpp           |  2 +-
 src/fix_recenter.cpp                |  2 +-
 src/fix_respa.cpp                   |  2 +-
 src/fix_restrain.cpp                |  2 +-
 src/fix_setforce.cpp                |  2 +-
 src/fix_spring.cpp                  |  2 +-
 src/fix_spring_chunk.cpp            |  2 +-
 src/fix_spring_rg.cpp               |  2 +-
 src/fix_spring_self.cpp             |  2 +-
 src/fix_store.cpp                   |  2 +-
 src/fix_store_force.cpp             |  2 +-
 src/fix_store_state.cpp             |  2 +-
 src/fix_temp_berendsen.cpp          |  2 +-
 src/fix_temp_csld.cpp               |  2 +-
 src/fix_temp_csvr.cpp               |  2 +-
 src/fix_temp_rescale.cpp            |  2 +-
 src/fix_tmd.cpp                     |  2 +-
 src/fix_vector.cpp                  |  2 +-
 src/fix_viscous.cpp                 |  2 +-
 src/fix_wall.cpp                    |  2 +-
 src/fix_wall_lj1043.cpp             |  2 +-
 src/fix_wall_lj126.cpp              |  2 +-
 src/fix_wall_lj93.cpp               |  2 +-
 src/fix_wall_reflect.cpp            |  2 +-
 src/fix_wall_region.cpp             |  2 +-
 src/force.cpp                       |  2 +-
 src/group.cpp                       |  2 +-
 src/hashlittle.cpp                  |  5 ++---
 src/hashlittle.h                    | 11 ++++++++++-
 src/image.cpp                       |  2 +-
 src/output.cpp                      |  1 +
 src/pair_lj_cut_coul_cut.cpp        |  3 +--
 src/pair_lj_cut_coul_debye.cpp      |  2 +-
 src/pair_lj_cut_coul_dsf.cpp        |  7 +++----
 src/pointers.h                      |  2 +-
 194 files changed, 209 insertions(+), 206 deletions(-)

diff --git a/doc/include-file-conventions.md b/doc/include-file-conventions.md
index 3f591361f5..1f206c8f88 100644
--- a/doc/include-file-conventions.md
+++ b/doc/include-file-conventions.md
@@ -97,10 +97,10 @@ statements should follow the "include what you use" principle.
 ### Order of Include Statements
 
 Include files should be included in this order:
-* lmptype.h (should only be included if `MPI_LMP_XXX` data types are used)
+* the header matching the implementation (`some_class.h` for file `some_class.cpp`)
 * mpi.h
 * system and library headers (anything that is using angular brackets; C-library headers first, then C++)
-* LAMMPS local headers (first the header matching the implementation file, the rest in mostly alphabetical order)
+* LAMMPS local headers (preferably in alphabetical order)
 
 ### Special Cases and Exceptions
 
diff --git a/src/angle.h b/src/angle.h
index 7a008f7ca7..3e6812c4fd 100644
--- a/src/angle.h
+++ b/src/angle.h
@@ -14,7 +14,7 @@
 #ifndef LMP_ANGLE_H
 #define LMP_ANGLE_H
 
-#include "pointers.h"  // IWYU pragma: export
+#include "pointers.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/angle_deprecated.cpp b/src/angle_deprecated.cpp
index b5af217b7b..cc29c9978e 100644
--- a/src/angle_deprecated.cpp
+++ b/src/angle_deprecated.cpp
@@ -15,12 +15,13 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "angle_deprecated.h"
+#include <cstring>
 #include "angle_hybrid.h"
 #include "comm.h"
 #include "force.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -43,7 +44,7 @@ void AngleDeprecated::settings(int, char **)
   // hybrid substyles are created in AngleHybrid::settings(), so when this is
   // called, our style was just added at the end of the list of substyles
 
-  if (strncmp(my_style,"hybrid",6) == 0) {
+  if (utils::strmatch(my_style,"^hybrid")) {
     AngleHybrid *hybrid = (AngleHybrid *)force->angle;
     my_style = hybrid->keywords[hybrid->nstyles];
   }
diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp
index 47baf770a5..a4729efb38 100644
--- a/src/angle_hybrid.cpp
+++ b/src/angle_hybrid.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "angle_hybrid.h"
 #include <mpi.h>
 #include <cstring>
 #include <cctype>
-#include "angle_hybrid.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "comm.h"
diff --git a/src/angle_zero.cpp b/src/angle_zero.cpp
index 62eab85aee..3c92b852b3 100644
--- a/src/angle_zero.cpp
+++ b/src/angle_zero.cpp
@@ -15,9 +15,9 @@
    Contributing author: Carsten Svaneborg (SDU)
 ------------------------------------------------------------------------- */
 
+#include "angle_zero.h"
 #include <mpi.h>
 #include <cstring>
-#include "angle_zero.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/atom.cpp b/src/atom.cpp
index eab8a3063d..1073d9ebbb 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom.h"
 #include <mpi.h>
 #include <climits>
 #include <cstdlib>
 #include <cstring>
-#include "atom.h"
 #include "style_atom.h"
 #include "atom_vec.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/atom_map.cpp b/src/atom_map.cpp
index 6af3b9c288..7949e327a9 100644
--- a/src/atom_map.cpp
+++ b/src/atom_map.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom.h"
 #include <mpi.h>
 #include <cmath>
-#include "atom.h"
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index a7ca6fcb19..11fe2dba06 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom_vec.h"
 #include <cstring>
 #include <cstdlib>
-#include "atom_vec.h"
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp
index e1c9a1e524..7b452e018f 100644
--- a/src/atom_vec_atomic.cpp
+++ b/src/atom_vec_atomic.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_atomic.h"
+#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index fad5b3eae0..8cc220c8b9 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_body.h"
 #include <cstdlib>
 #include <cstring>
 #include <string>
-#include "atom_vec_body.h"
 #include "my_pool_chunk.h"
 #include "style_body.h"
 #include "body.h"
diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp
index 440393385d..950fe06488 100644
--- a/src/atom_vec_charge.cpp
+++ b/src/atom_vec_charge.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_charge.h"
+#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index ad167bef79..a9c36a61f4 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -15,9 +15,9 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_ellipsoid.h"
 #include <cstdlib>
 #include <cstring>
-#include "atom_vec_ellipsoid.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp
index 7e1fb01e5d..a750b17ac3 100644
--- a/src/atom_vec_hybrid.cpp
+++ b/src/atom_vec_hybrid.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_hybrid.h"
 #include <cstdlib>
 #include <cstring>
-#include "atom_vec_hybrid.h"
 #include "atom.h"
 #include "domain.h"
 #include "modify.h"
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index 6b197d2663..d694c42043 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_line.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "atom_vec_line.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp
index b3f4bfe391..713fb0d721 100644
--- a/src/atom_vec_sphere.cpp
+++ b/src/atom_vec_sphere.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_sphere.h"
 #include <cstdlib>
 #include <cstring>
-#include "atom_vec_sphere.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index b0b6eca19b..9a6afce02f 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_tri.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "atom_vec_tri.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/balance.cpp b/src/balance.cpp
index 04f342b69b..c3b6f7d3bf 100644
--- a/src/balance.cpp
+++ b/src/balance.cpp
@@ -18,10 +18,10 @@
 
 //#define BALANCE_DEBUG 1
 
+#include "balance.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "balance.h"
 #include "atom.h"
 #include "comm.h"
 #include "rcb.h"
diff --git a/src/body.cpp b/src/body.cpp
index 10f88bd43b..c0e58d3f4c 100644
--- a/src/body.cpp
+++ b/src/body.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "body.h"
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
diff --git a/src/bond.cpp b/src/bond.cpp
index 0d50b7e3e5..bb54306280 100644
--- a/src/bond.cpp
+++ b/src/bond.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "bond.h"
+#include <mpi.h>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/bond_deprecated.cpp b/src/bond_deprecated.cpp
index 567b1a4d00..3e20553cac 100644
--- a/src/bond_deprecated.cpp
+++ b/src/bond_deprecated.cpp
@@ -15,8 +15,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "bond_deprecated.h"
+#include <cstring>
 #include "bond_hybrid.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp
index 9028886758..0b1c944196 100644
--- a/src/bond_hybrid.cpp
+++ b/src/bond_hybrid.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "bond_hybrid.h"
 #include <mpi.h>
 #include <cstring>
 #include <cctype>
-#include "bond_hybrid.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "comm.h"
diff --git a/src/bond_zero.cpp b/src/bond_zero.cpp
index c473abbe4b..9be37c13be 100644
--- a/src/bond_zero.cpp
+++ b/src/bond_zero.cpp
@@ -15,9 +15,9 @@
    Contributing author: Carsten Svaneborg (SDU)
 ------------------------------------------------------------------------- */
 
+#include "bond_zero.h"
 #include <mpi.h>
 #include <cstring>
-#include "bond_zero.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/change_box.cpp b/src/change_box.cpp
index 1fed65b430..98119fb3bf 100644
--- a/src/change_box.cpp
+++ b/src/change_box.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "change_box.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "change_box.h"
 #include "atom.h"
 #include "modify.h"
 #include "fix.h"
diff --git a/src/comm.cpp b/src/comm.cpp
index 5f846cf292..53ec6b990c 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "comm.h"
 #include <mpi.h>
 #include <cstdlib>
 #include <cstring>
-#include "comm.h"
 #include "universe.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp
index dcf30807f5..928357d5be 100644
--- a/src/comm_brick.cpp
+++ b/src/comm_brick.cpp
@@ -15,10 +15,10 @@
    Contributing author (triclinic) : Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include "comm_brick.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "comm_brick.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "pair.h"
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index 385b7fdf22..e145f50f75 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "comm_tiled.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "comm_tiled.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
diff --git a/src/compute.cpp b/src/compute.cpp
index 8ff8487104..cc92d2b5d3 100644
--- a/src/compute.cpp
+++ b/src/compute.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute.h"
 #include <cstring>
 #include <cctype>
-#include "compute.h"
 #include "domain.h"
 #include "force.h"
 #include "group.h"
diff --git a/src/compute_adf.cpp b/src/compute_adf.cpp
index a17561ff54..dee5fb214f 100644
--- a/src/compute_adf.cpp
+++ b/src/compute_adf.cpp
@@ -15,10 +15,10 @@
    Contributing authors: Aidan P. Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "compute_adf.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "compute_adf.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp
index 9a797124bd..e495ac6899 100644
--- a/src/compute_aggregate_atom.cpp
+++ b/src/compute_aggregate_atom.cpp
@@ -15,10 +15,10 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "compute_aggregate_atom.h"
 #include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "compute_aggregate_atom.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "update.h"
diff --git a/src/compute_angle.cpp b/src/compute_angle.cpp
index c1c02a1cc4..fc72a58453 100644
--- a/src/compute_angle.cpp
+++ b/src/compute_angle.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_angle.h"
+#include <mpi.h>
 #include "angle.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp
index 1196211665..b100824ea9 100644
--- a/src/compute_angle_local.cpp
+++ b/src/compute_angle_local.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_angle_local.h"
 #include <cmath>
 #include <cstring>
-#include "compute_angle_local.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp
index ec42015527..05ea963b82 100644
--- a/src/compute_angmom_chunk.cpp
+++ b/src/compute_angmom_chunk.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_angmom_chunk.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_angmom_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_bond.cpp b/src/compute_bond.cpp
index 4fd3bbef30..5cc947c764 100644
--- a/src/compute_bond.cpp
+++ b/src/compute_bond.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_bond.h"
+#include <mpi.h>
 #include "bond.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp
index ccdd3ee77c..d579772384 100644
--- a/src/compute_bond_local.cpp
+++ b/src/compute_bond_local.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_bond_local.h"
 #include <cmath>
 #include <cstring>
-#include "compute_bond_local.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp
index 7df94271fc..18fc31390f 100644
--- a/src/compute_centro_atom.cpp
+++ b/src/compute_centro_atom.cpp
@@ -15,8 +15,8 @@
    Contributing author: Michel Perez (U Lyon) for non-fcc lattices
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_centro_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index fd9204f1cb..92567101de 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -13,13 +13,13 @@
 
 // NOTE: allow for bin center to be variables for sphere/cylinder
 
+#include "compute_chunk_atom.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
 #include <map>
 #include <utility>
-#include "compute_chunk_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp
index 3d0cea1add..51dad00c25 100644
--- a/src/compute_chunk_spread_atom.cpp
+++ b/src/compute_chunk_spread_atom.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_chunk_spread_atom.h"
 #include <cstring>
 #include <cstdlib>
-#include "compute_chunk_spread_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp
index febe0658a0..ff227b3590 100644
--- a/src/compute_cluster_atom.cpp
+++ b/src/compute_cluster_atom.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_cluster_atom.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "compute_cluster_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_cna_atom.cpp b/src/compute_cna_atom.cpp
index d764e739b3..054798f637 100644
--- a/src/compute_cna_atom.cpp
+++ b/src/compute_cna_atom.cpp
@@ -15,10 +15,10 @@
    Contributing author: Wan Liang (Chinese Academy of Sciences)
 ------------------------------------------------------------------------- */
 
+#include "compute_cna_atom.h"
 #include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "compute_cna_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp
index 7b4c960cf4..c39911214c 100644
--- a/src/compute_com_chunk.cpp
+++ b/src/compute_com_chunk.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_com_chunk.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_com_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_contact_atom.cpp b/src/compute_contact_atom.cpp
index e4afc1d761..7a288afb43 100644
--- a/src/compute_contact_atom.cpp
+++ b/src/compute_contact_atom.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_contact_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp
index 8cedcbc027..30747c1314 100644
--- a/src/compute_coord_atom.cpp
+++ b/src/compute_coord_atom.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_coord_atom.h"
 #include <cmath>
 #include <cstring>
-#include "compute_coord_atom.h"
 #include "compute_orientorder_atom.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/compute_deprecated.cpp b/src/compute_deprecated.cpp
index 069fa73437..1db78b6bdf 100644
--- a/src/compute_deprecated.cpp
+++ b/src/compute_deprecated.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_deprecated.h"
+#include <cstring>
 #include "comm.h"
 #include "error.h"
 
diff --git a/src/compute_dihedral.cpp b/src/compute_dihedral.cpp
index 16823050da..e50903104a 100644
--- a/src/compute_dihedral.cpp
+++ b/src/compute_dihedral.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_dihedral.h"
+#include <mpi.h>
 #include "update.h"
 #include "force.h"
 #include "dihedral.h"
diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp
index 784ae9c607..ac2c884c3f 100644
--- a/src/compute_dihedral_local.cpp
+++ b/src/compute_dihedral_local.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_dihedral_local.h"
 #include <cmath>
 #include <cstring>
-#include "compute_dihedral_local.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp
index 090bc5df94..3790da2035 100644
--- a/src/compute_dipole_chunk.cpp
+++ b/src/compute_dipole_chunk.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_dipole_chunk.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "compute_dipole_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp
index 3773159143..41db4db1d6 100644
--- a/src/compute_displace_atom.cpp
+++ b/src/compute_displace_atom.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_displace_atom.h"
 #include <cmath>
 #include <cstring>
-#include "compute_displace_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "group.h"
diff --git a/src/compute_erotate_sphere.cpp b/src/compute_erotate_sphere.cpp
index 65bb8a9770..2a8588f061 100644
--- a/src/compute_erotate_sphere.cpp
+++ b/src/compute_erotate_sphere.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_erotate_sphere.h"
+#include <mpi.h>
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_erotate_sphere_atom.cpp b/src/compute_erotate_sphere_atom.cpp
index 999bc062c5..78664a912f 100644
--- a/src/compute_erotate_sphere_atom.cpp
+++ b/src/compute_erotate_sphere_atom.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_erotate_sphere_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp
index d59b519d09..f9b68dd217 100644
--- a/src/compute_fragment_atom.cpp
+++ b/src/compute_fragment_atom.cpp
@@ -15,9 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "compute_fragment_atom.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_fragment_atom.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "update.h"
diff --git a/src/compute_global_atom.cpp b/src/compute_global_atom.cpp
index 6685f746a1..15f8a8f1aa 100644
--- a/src/compute_global_atom.cpp
+++ b/src/compute_global_atom.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_global_atom.h"
 #include <cstring>
 #include <cstdlib>
-#include "compute_global_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp
index 11e1aac720..f978b4a228 100644
--- a/src/compute_group_group.cpp
+++ b/src/compute_group_group.cpp
@@ -16,10 +16,10 @@
      K-space terms added by Stan Moore (BYU)
 ------------------------------------------------------------------------- */
 
+#include "compute_group_group.h"
 #include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "compute_group_group.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_gyration.cpp b/src/compute_gyration.cpp
index 3c5656a5af..2b1a26cc75 100644
--- a/src/compute_gyration.cpp
+++ b/src/compute_gyration.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_gyration.h"
+#include <mpi.h>
 #include "update.h"
 #include "atom.h"
 #include "group.h"
diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp
index f3db37d62f..5677ce4b6a 100644
--- a/src/compute_gyration_chunk.cpp
+++ b/src/compute_gyration_chunk.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_gyration_chunk.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "compute_gyration_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp
index 9bd827c713..b717dce04a 100644
--- a/src/compute_heat_flux.cpp
+++ b/src/compute_heat_flux.cpp
@@ -16,9 +16,9 @@
                          Mario Pinto (Computational Research Lab, Pune, India)
 ------------------------------------------------------------------------- */
 
+#include "compute_heat_flux.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_heat_flux.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_hexorder_atom.cpp b/src/compute_hexorder_atom.cpp
index c54f4b1aae..96d4c47678 100644
--- a/src/compute_hexorder_atom.cpp
+++ b/src/compute_hexorder_atom.cpp
@@ -15,10 +15,10 @@
    Contributing author:  Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "compute_hexorder_atom.h"
 #include <cmath>
 #include <cstring>
 #include <complex>
-#include "compute_hexorder_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_improper.cpp b/src/compute_improper.cpp
index 2f068dfb74..181771dcfb 100644
--- a/src/compute_improper.cpp
+++ b/src/compute_improper.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_improper.h"
+#include <mpi.h>
 #include "update.h"
 #include "force.h"
 #include "improper.h"
diff --git a/src/compute_improper_local.cpp b/src/compute_improper_local.cpp
index ec1734cd96..e363749b67 100644
--- a/src/compute_improper_local.cpp
+++ b/src/compute_improper_local.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_improper_local.h"
 #include <cmath>
 #include <cstring>
-#include "compute_improper_local.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp
index d1a7cb9fc1..be980a08ee 100644
--- a/src/compute_inertia_chunk.cpp
+++ b/src/compute_inertia_chunk.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_inertia_chunk.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_inertia_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_ke.cpp b/src/compute_ke.cpp
index 3418cc678f..c6ba478dcb 100644
--- a/src/compute_ke.cpp
+++ b/src/compute_ke.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_ke.h"
+#include <mpi.h>
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_ke_atom.cpp b/src/compute_ke_atom.cpp
index c5506996da..102d6364ff 100644
--- a/src/compute_ke_atom.cpp
+++ b/src/compute_ke_atom.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_ke_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp
index d2e17eff9e..b4115d859c 100644
--- a/src/compute_msd.cpp
+++ b/src/compute_msd.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_msd.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_msd.h"
 #include "atom.h"
 #include "update.h"
 #include "group.h"
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index 8520b36993..8039a4fcd5 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_msd_chunk.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_msd_chunk.h"
 #include "atom.h"
 #include "group.h"
 #include "update.h"
diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp
index 360255e908..327c64493f 100644
--- a/src/compute_omega_chunk.cpp
+++ b/src/compute_omega_chunk.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_omega_chunk.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_omega_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp
index 8a0a525fdc..266df575f9 100644
--- a/src/compute_orientorder_atom.cpp
+++ b/src/compute_orientorder_atom.cpp
@@ -16,10 +16,10 @@
                          Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "compute_orientorder_atom.h"
 #include <cstring>
 #include <cstdlib>
 #include <cmath>
-#include "compute_orientorder_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_pair.cpp b/src/compute_pair.cpp
index df4f3a1ddb..e9a3faf723 100644
--- a/src/compute_pair.cpp
+++ b/src/compute_pair.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_pair.h"
 #include <mpi.h>
 #include <cstring>
 #include <cctype>
-#include "compute_pair.h"
 #include "update.h"
 #include "force.h"
 #include "pair.h"
diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp
index 1ab46a0297..2018d929f3 100644
--- a/src/compute_pair_local.cpp
+++ b/src/compute_pair_local.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_pair_local.h"
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
-#include "compute_pair_local.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_pe.cpp b/src/compute_pe.cpp
index 5839ec2095..fd7b74b43a 100644
--- a/src/compute_pe.cpp
+++ b/src/compute_pe.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_pe.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_pe.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp
index b3ace2d419..274e1b05a6 100644
--- a/src/compute_pe_atom.cpp
+++ b/src/compute_pe_atom.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_pe_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "comm.h"
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index 431f039de3..1782a040ae 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_pressure.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_pressure.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp
index 0b57840696..065e3eeb82 100644
--- a/src/compute_property_atom.cpp
+++ b/src/compute_property_atom.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_property_atom.h"
 #include <cmath>
 #include <cstring>
-#include "compute_property_atom.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp
index 089e867598..579c7cae3f 100644
--- a/src/compute_property_chunk.cpp
+++ b/src/compute_property_chunk.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_property_chunk.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_property_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp
index ddcf5913ca..651e1190b1 100644
--- a/src/compute_property_local.cpp
+++ b/src/compute_property_local.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_property_local.h"
+#include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
 #include "update.h"
diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp
index b1fa8bb2a3..501a506c98 100644
--- a/src/compute_rdf.cpp
+++ b/src/compute_rdf.cpp
@@ -15,10 +15,10 @@
    Contributing authors: Paul Crozier (SNL), Jeff Greathouse (SNL)
 ------------------------------------------------------------------------- */
 
+#include "compute_rdf.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "compute_rdf.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp
index e7692b0797..8467554faa 100644
--- a/src/compute_reduce.cpp
+++ b/src/compute_reduce.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_reduce.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
-#include "compute_reduce.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp
index 5eda71b21b..3b68e20fcb 100644
--- a/src/compute_reduce_chunk.cpp
+++ b/src/compute_reduce_chunk.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_reduce_chunk.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
-#include "compute_reduce_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp
index 30a5c6393f..9074124a61 100644
--- a/src/compute_reduce_region.cpp
+++ b/src/compute_reduce_region.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_reduce_region.h"
+#include <mpi.h>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_slice.cpp b/src/compute_slice.cpp
index 6e509c24d4..67b60882f6 100644
--- a/src/compute_slice.cpp
+++ b/src/compute_slice.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_slice.h"
 #include <mpi.h>
 #include <cstdlib>
 #include <cstring>
-#include "compute_slice.h"
 #include "update.h"
 #include "modify.h"
 #include "fix.h"
diff --git a/src/compute_stress_atom.cpp b/src/compute_stress_atom.cpp
index f84c977bdb..7c0ed9ef17 100644
--- a/src/compute_stress_atom.cpp
+++ b/src/compute_stress_atom.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_stress_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "comm.h"
diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp
index c330249a7e..e77531ee28 100644
--- a/src/compute_temp.cpp
+++ b/src/compute_temp.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_temp.h"
+#include <mpi.h>
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index 229e98e258..e66aa64a27 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_temp_chunk.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_temp_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp
index 21814e1940..e5b9b3d828 100644
--- a/src/compute_temp_com.cpp
+++ b/src/compute_temp_com.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_temp_com.h"
+#include <mpi.h>
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_temp_deform.cpp b/src/compute_temp_deform.cpp
index 39780b5cf6..ff8909a5c7 100644
--- a/src/compute_temp_deform.cpp
+++ b/src/compute_temp_deform.cpp
@@ -15,9 +15,9 @@
    Contributing author: Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include "compute_temp_deform.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_temp_deform.h"
 #include "domain.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp
index 8d5ff66796..6bffcef374 100644
--- a/src/compute_temp_partial.cpp
+++ b/src/compute_temp_partial.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_temp_partial.h"
+#include <mpi.h>
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp
index 21c87b31a2..fce145848e 100644
--- a/src/compute_temp_profile.cpp
+++ b/src/compute_temp_profile.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_temp_profile.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_temp_profile.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp
index 715d2aa9f4..0899f89fd1 100644
--- a/src/compute_temp_ramp.cpp
+++ b/src/compute_temp_ramp.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_temp_ramp.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_temp_ramp.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_temp_region.cpp b/src/compute_temp_region.cpp
index 4aa4dac0a1..a1b1b77648 100644
--- a/src/compute_temp_region.cpp
+++ b/src/compute_temp_region.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_temp_region.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_temp_region.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp
index b490a5ec45..d2bfe6db61 100644
--- a/src/compute_temp_sphere.cpp
+++ b/src/compute_temp_sphere.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_temp_sphere.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_temp_sphere.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
index e43155493f..35eef8fe10 100644
--- a/src/compute_torque_chunk.cpp
+++ b/src/compute_torque_chunk.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_torque_chunk.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_torque_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp
index 787c2503ca..761f827347 100644
--- a/src/compute_vacf.cpp
+++ b/src/compute_vacf.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_vacf.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_vacf.h"
 #include "atom.h"
 #include "update.h"
 #include "group.h"
diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp
index cf30130763..b0a8dbeee7 100644
--- a/src/compute_vcm_chunk.cpp
+++ b/src/compute_vcm_chunk.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_vcm_chunk.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_vcm_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 8504023a70..f6cff042fe 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "create_atoms.h"
 #include <mpi.h>
 #include <cstring>
-#include "create_atoms.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index e00fe109ca..5b7c354595 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -15,9 +15,9 @@
    Contributing authors: Mike Salerno (NRL) added single methods
 ------------------------------------------------------------------------- */
 
+#include "create_bonds.h"
 #include <mpi.h>
 #include <cstring>
-#include "create_bonds.h"
 #include "atom.h"
 #include "domain.h"
 #include "force.h"
diff --git a/src/create_box.cpp b/src/create_box.cpp
index 5ec960bec4..4a826cb691 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "create_box.h"
+#include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index ff4b97a3a4..e8d9c5d53b 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "delete_atoms.h"
 #include <mpi.h>
 #include <cstring>
 #include <utility>
-#include "delete_atoms.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp
index c4d591543a..c450f77ee7 100644
--- a/src/delete_bonds.cpp
+++ b/src/delete_bonds.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "delete_bonds.h"
 #include <mpi.h>
 #include <cstdlib>
 #include <cstring>
-#include "delete_bonds.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
diff --git a/src/deprecated.cpp b/src/deprecated.cpp
index 66ddcfeff4..86af54fbfd 100644
--- a/src/deprecated.cpp
+++ b/src/deprecated.cpp
@@ -15,8 +15,8 @@
    Contributing authors:  Axel Kohlmeyer (Temple U),
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "deprecated.h"
+#include <cstring>
 #include "comm.h"
 #include "error.h"
 #include "input.h"
diff --git a/src/dihedral_deprecated.cpp b/src/dihedral_deprecated.cpp
index 70888ca76d..0205b1b887 100644
--- a/src/dihedral_deprecated.cpp
+++ b/src/dihedral_deprecated.cpp
@@ -15,8 +15,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "dihedral_deprecated.h"
+#include <cstring>
 #include "dihedral_hybrid.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/dihedral_hybrid.cpp b/src/dihedral_hybrid.cpp
index 27fd7084bc..0863be955d 100644
--- a/src/dihedral_hybrid.cpp
+++ b/src/dihedral_hybrid.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "dihedral_hybrid.h"
 #include <mpi.h>
 #include <cstring>
 #include <cctype>
-#include "dihedral_hybrid.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "comm.h"
diff --git a/src/dihedral_zero.cpp b/src/dihedral_zero.cpp
index 0367477267..daf46fe79a 100644
--- a/src/dihedral_zero.cpp
+++ b/src/dihedral_zero.cpp
@@ -15,8 +15,8 @@
    Contributing author: Carsten Svaneborg (SDU)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "dihedral_zero.h"
+#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp
index 8bae173a1d..dc94c3ed35 100644
--- a/src/displace_atoms.cpp
+++ b/src/displace_atoms.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "displace_atoms.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "displace_atoms.h"
 #include "atom.h"
 #include "modify.h"
 #include "domain.h"
diff --git a/src/domain.cpp b/src/domain.cpp
index 197eff514a..372b264013 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -15,10 +15,10 @@
    Contributing author (triclinic) : Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include "domain.h"
 #include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "domain.h"
 #include "style_region.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/dump.cpp b/src/dump.cpp
index b08a4de2ad..57a8decbb0 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "dump.h"
 #include <mpi.h>
 #include <cstring>
-#include "dump.h"
 #include "atom.h"
 #include "irregular.h"
 #include "update.h"
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index c95256ac21..e2e77cfb77 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "dump_atom.h"
+#include <cstring>
 #include "domain.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/dump_cfg.cpp b/src/dump_cfg.cpp
index eb5329e0d1..3430720b8c 100644
--- a/src/dump_cfg.cpp
+++ b/src/dump_cfg.cpp
@@ -16,8 +16,8 @@
         Memory efficiency improved by Ray Shan (Sandia)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "dump_cfg.h"
+#include <cstring>
 #include "atom.h"
 #include "domain.h"
 #include "memory.h"
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 75e4e42bcd..ce83e442c9 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "dump_custom.h"
 #include <cstdlib>
 #include <cstring>
-#include "dump_custom.h"
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/dump_dcd.cpp b/src/dump_dcd.cpp
index ce669fecfd..254b371e22 100644
--- a/src/dump_dcd.cpp
+++ b/src/dump_dcd.cpp
@@ -16,10 +16,10 @@
                         Axel Kohlmeyer (Temple U), support for groups
 ------------------------------------------------------------------------- */
 
+#include "dump_dcd.h"
 #include <cmath>
 #include <ctime>
 #include <cstring>
-#include "dump_dcd.h"
 #include "domain.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/dump_deprecated.cpp b/src/dump_deprecated.cpp
index f0999f4276..4263b9801f 100644
--- a/src/dump_deprecated.cpp
+++ b/src/dump_deprecated.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "dump_deprecated.h"
+#include <cstring>
 #include "comm.h"
 #include "error.h"
 
diff --git a/src/dump_image.cpp b/src/dump_image.cpp
index 0b4ca43879..7e6bc0c44c 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "dump_image.h"
 #include <mpi.h>
 #include <cmath>
 #include <cctype>
 #include <cstring>
-#include "dump_image.h"
 #include "image.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index f99b7ac06c..9f021a7b6a 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "dump_local.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
-#include "dump_local.h"
 #include "modify.h"
 #include "fix.h"
 #include "compute.h"
diff --git a/src/dump_movie.cpp b/src/dump_movie.cpp
index 37d8a37f4d..ea67320d4a 100644
--- a/src/dump_movie.cpp
+++ b/src/dump_movie.cpp
@@ -15,8 +15,8 @@
    Contributing author:  Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "dump_movie.h"
+#include <cstring>
 #include "comm.h"
 #include "force.h"
 #include "error.h"
diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp
index 4d50cfc2c8..10ba10f995 100644
--- a/src/dump_xyz.cpp
+++ b/src/dump_xyz.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "dump_xyz.h"
+#include <cstring>
 #include "atom.h"
 #include "error.h"
 #include "memory.h"
diff --git a/src/error.cpp b/src/error.cpp
index 8970145b7c..656c957ee2 100644
--- a/src/error.cpp
+++ b/src/error.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "error.h"
 #include <mpi.h>
 #include <cstdlib>
 #include <cstring>
-#include "error.h"
 #include "universe.h"
 #include "output.h"
 #include "input.h"
diff --git a/src/finish.cpp b/src/finish.cpp
index 77c959b945..bef3ae89eb 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "finish.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "finish.h"
 #include "timer.h"
 #include "universe.h"
 #include "accelerator_kokkos.h"
diff --git a/src/fix.cpp b/src/fix.cpp
index 1913ed483e..e0cfeca1a9 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix.h"
 #include <cstring>
 #include <cctype>
-#include "fix.h"
 #include "atom.h"
 #include "group.h"
 #include "force.h"
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index 7ac6128558..8668690e1d 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_adapt.h"
+#include <cstring>
 #include "atom.h"
 #include "bond.h"
 #include "update.h"
diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp
index e29c4ffe9f..275ec2c846 100644
--- a/src/fix_addforce.cpp
+++ b/src/fix_addforce.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_addforce.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
-#include "fix_addforce.h"
 #include "atom.h"
 #include "atom_masks.h"
 #include "update.h"
diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp
index e6566632de..694df2bcf7 100644
--- a/src/fix_ave_atom.cpp
+++ b/src/fix_ave_atom.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_ave_atom.h"
 #include <cstdlib>
 #include <cstring>
-#include "fix_ave_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 1533d1fa4f..45eb38f5c2 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -11,12 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_ave_chunk.h"
 #include <mpi.h>
-#include <cstdio>    // IWYU pragma: keep
 #include <cstdlib>
 #include <cstring>
 #include <unistd.h>
-#include "fix_ave_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp
index 555c1ac026..f65b53efc8 100644
--- a/src/fix_ave_correlate.cpp
+++ b/src/fix_ave_correlate.cpp
@@ -17,12 +17,11 @@
      Reese Jones (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "fix_ave_correlate.h"
 #include <mpi.h>
-#include <cstdio>    // IWYU pragma: keep
 #include <cstdlib>
 #include <cstring>
 #include <unistd.h>
-#include "fix_ave_correlate.h"
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp
index 29fdc21c74..5a5de6d0b6 100644
--- a/src/fix_ave_histo.cpp
+++ b/src/fix_ave_histo.cpp
@@ -11,12 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_ave_histo.h"
 #include <mpi.h>
-#include <cstdio>    // IWYU pragma: keep
 #include <cstdlib>
 #include <cstring>
 #include <unistd.h>
-#include "fix_ave_histo.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp
index 5eeb074472..1f0d282e5d 100644
--- a/src/fix_ave_histo_weight.cpp
+++ b/src/fix_ave_histo_weight.cpp
@@ -14,11 +14,10 @@
 /* ----------------------------------------------------------------------
    Contributing author: Shawn Coleman (ARL)
 ------------------------------------------------------------------------- */
+#include "fix_ave_histo_weight.h"
 #include <mpi.h>
-#include <cstdio>    // IWYU pragma: keep
 #include <unistd.h>
 #include "fix.h"
-#include "fix_ave_histo_weight.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index 4820215f46..05d556d0c8 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -15,12 +15,11 @@
    Contributing author: Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_ave_time.h"
 #include <mpi.h>
-#include <cstdio>    // IWYU pragma: keep
 #include <cstdlib>
 #include <cstring>
 #include <unistd.h>
-#include "fix_ave_time.h"
 #include "update.h"
 #include "force.h"
 #include "modify.h"
diff --git a/src/fix_aveforce.cpp b/src/fix_aveforce.cpp
index 4791a8b022..8ad07780a9 100644
--- a/src/fix_aveforce.cpp
+++ b/src/fix_aveforce.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_aveforce.h"
 #include <mpi.h>
 #include <cstring>
-#include "fix_aveforce.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp
index f9c32e8df0..5ca1ec124a 100644
--- a/src/fix_balance.cpp
+++ b/src/fix_balance.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_balance.h"
+#include <cstring>
 #include "balance.h"
 #include "update.h"
 #include "atom.h"
diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp
index c73c0ade88..c19ea918b4 100644
--- a/src/fix_box_relax.cpp
+++ b/src/fix_box_relax.cpp
@@ -15,9 +15,9 @@
    Contributing author: Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_box_relax.h"
 #include <cmath>
 #include <cstring>
-#include "fix_box_relax.h"
 #include "atom.h"
 #include "domain.h"
 #include "update.h"
diff --git a/src/fix_controller.cpp b/src/fix_controller.cpp
index eb7a794962..855869a574 100644
--- a/src/fix_controller.cpp
+++ b/src/fix_controller.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_controller.h"
 #include <cstdlib>
 #include <cstring>
-#include "fix_controller.h"
 #include "force.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp
index 96d7580c39..9d84c4bb62 100644
--- a/src/fix_deform.cpp
+++ b/src/fix_deform.cpp
@@ -15,9 +15,9 @@
    Contributing author: Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_deform.h"
 #include <cstring>
 #include <cmath>
-#include "fix_deform.h"
 #include "atom.h"
 #include "update.h"
 #include "comm.h"
diff --git a/src/fix_deprecated.cpp b/src/fix_deprecated.cpp
index 7db27152ba..0c212668b3 100644
--- a/src/fix_deprecated.cpp
+++ b/src/fix_deprecated.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_deprecated.h"
+#include <cstring>
 #include "comm.h"
 #include "error.h"
 
diff --git a/src/fix_drag.cpp b/src/fix_drag.cpp
index 006d1c46d0..9af5a37675 100644
--- a/src/fix_drag.cpp
+++ b/src/fix_drag.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_drag.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_drag.h"
 #include "atom.h"
 #include "update.h"
 #include "respa.h"
diff --git a/src/fix_dt_reset.cpp b/src/fix_dt_reset.cpp
index 4e6195c4fa..da4bdad827 100644
--- a/src/fix_dt_reset.cpp
+++ b/src/fix_dt_reset.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_dt_reset.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_dt_reset.h"
 #include "atom.h"
 #include "update.h"
 #include "integrate.h"
diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp
index 986ded5d16..3edd24e9af 100644
--- a/src/fix_enforce2d.cpp
+++ b/src/fix_enforce2d.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_enforce2d.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/fix_external.cpp b/src/fix_external.cpp
index 2c926e26b5..afb420df93 100644
--- a/src/fix_external.cpp
+++ b/src/fix_external.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_external.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "memory.h"
diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp
index 8508a92cc4..14ba913c01 100644
--- a/src/fix_gravity.cpp
+++ b/src/fix_gravity.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_gravity.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_gravity.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/fix_group.cpp b/src/fix_group.cpp
index 8a332bed95..d2eea9f781 100644
--- a/src/fix_group.cpp
+++ b/src/fix_group.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_group.h"
+#include <cstring>
 #include "group.h"
 #include "update.h"
 #include "atom.h"
diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp
index 133494fb8e..8ebb39f0e9 100644
--- a/src/fix_halt.cpp
+++ b/src/fix_halt.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_halt.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_halt.h"
 #include "update.h"
 #include "force.h"
 #include "input.h"
diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp
index f78a9c0860..67d445df92 100644
--- a/src/fix_heat.cpp
+++ b/src/fix_heat.cpp
@@ -15,10 +15,10 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_heat.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_heat.h"
 #include "atom.h"
 #include "domain.h"
 #include "region.h"
diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp
index 6a42cadefd..04837ff39b 100644
--- a/src/fix_indent.cpp
+++ b/src/fix_indent.cpp
@@ -15,10 +15,10 @@
    Contributing author: Ravi Agrawal (Northwestern U)
 ------------------------------------------------------------------------- */
 
+#include "fix_indent.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_indent.h"
 #include "atom.h"
 #include "input.h"
 #include "variable.h"
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 0f48562048..f8fea76c94 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -16,10 +16,10 @@
                          Aidan Thompson (SNL) GJF formulation
 ------------------------------------------------------------------------- */
 
+#include "fix_langevin.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_langevin.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp
index 61c6341aa6..c153ee65dd 100644
--- a/src/fix_lineforce.cpp
+++ b/src/fix_lineforce.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_lineforce.h"
 #include <cmath>
 #include <cstring>
-#include "fix_lineforce.h"
 #include "atom.h"
 #include "update.h"
 #include "respa.h"
diff --git a/src/fix_momentum.cpp b/src/fix_momentum.cpp
index bf94a94362..a363cb8eac 100644
--- a/src/fix_momentum.cpp
+++ b/src/fix_momentum.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_momentum.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_momentum.h"
 #include "atom.h"
 #include "domain.h"
 #include "group.h"
diff --git a/src/fix_move.cpp b/src/fix_move.cpp
index 646f943ef9..770c0fca6b 100644
--- a/src/fix_move.cpp
+++ b/src/fix_move.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_move.h"
 #include <cstring>
 #include <cmath>
-#include "fix_move.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp
index ca593f29df..5c740ae649 100644
--- a/src/fix_neigh_history.cpp
+++ b/src/fix_neigh_history.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_neigh_history.h"
 #include <mpi.h>
 #include <cstring>
-#include "fix_neigh_history.h"
 #include "my_page.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index 3ffdff54cf..bb3fe7559c 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -15,9 +15,9 @@
    Contributing authors: Mark Stevens (SNL), Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_nh.h"
 #include <cstring>
 #include <cmath>
-#include "fix_nh.h"
 #include "atom.h"
 #include "force.h"
 #include "group.h"
diff --git a/src/fix_nh_sphere.cpp b/src/fix_nh_sphere.cpp
index 0f1024700a..1ff3fc2d4d 100644
--- a/src/fix_nh_sphere.cpp
+++ b/src/fix_nh_sphere.cpp
@@ -15,9 +15,9 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_nh_sphere.h"
 #include <cmath>
 #include <cstring>
-#include "fix_nh_sphere.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "error.h"
diff --git a/src/fix_nph.cpp b/src/fix_nph.cpp
index 40265ef57c..7148b024de 100644
--- a/src/fix_nph.cpp
+++ b/src/fix_nph.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nph.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/fix_nph_sphere.cpp b/src/fix_nph_sphere.cpp
index 3fcbe5e9c6..f64f144f34 100644
--- a/src/fix_nph_sphere.cpp
+++ b/src/fix_nph_sphere.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nph_sphere.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/fix_npt.cpp b/src/fix_npt.cpp
index d17577d68d..e856fafe2d 100644
--- a/src/fix_npt.cpp
+++ b/src/fix_npt.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_npt.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/fix_npt_sphere.cpp b/src/fix_npt_sphere.cpp
index 50ac990daf..9cbb17b0ca 100644
--- a/src/fix_npt_sphere.cpp
+++ b/src/fix_npt_sphere.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_npt_sphere.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp
index 3396f3ca47..863ce5404d 100644
--- a/src/fix_nve.cpp
+++ b/src/fix_nve.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nve.h"
+#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp
index 49bed2e3dd..d63c736e73 100644
--- a/src/fix_nve_limit.cpp
+++ b/src/fix_nve_limit.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_nve_limit.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_nve_limit.h"
 #include "atom.h"
 #include "force.h"
 #include "update.h"
diff --git a/src/fix_nve_noforce.cpp b/src/fix_nve_noforce.cpp
index 7b61aac18e..022e8abe74 100644
--- a/src/fix_nve_noforce.cpp
+++ b/src/fix_nve_noforce.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nve_noforce.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "respa.h"
diff --git a/src/fix_nve_sphere.cpp b/src/fix_nve_sphere.cpp
index 94e8aa88ac..c0fea17c2b 100644
--- a/src/fix_nve_sphere.cpp
+++ b/src/fix_nve_sphere.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_nve_sphere.h"
 #include <cmath>
 #include <cstring>
-#include "fix_nve_sphere.h"
 #include "atom.h"
 #include "domain.h"
 #include "atom_vec.h"
diff --git a/src/fix_nvt.cpp b/src/fix_nvt.cpp
index 7247612dd4..6f0d4c6c50 100644
--- a/src/fix_nvt.cpp
+++ b/src/fix_nvt.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nvt.h"
+#include <cstring>
 #include "group.h"
 #include "modify.h"
 #include "error.h"
diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp
index 16e2fb1d3d..138794862a 100644
--- a/src/fix_nvt_sllod.cpp
+++ b/src/fix_nvt_sllod.cpp
@@ -15,8 +15,8 @@
    Contributing author: Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nvt_sllod.h"
+#include <cstring>
 #include "math_extra.h"
 #include "atom.h"
 #include "domain.h"
diff --git a/src/fix_nvt_sphere.cpp b/src/fix_nvt_sphere.cpp
index 44046699ba..fed3799011 100644
--- a/src/fix_nvt_sphere.cpp
+++ b/src/fix_nvt_sphere.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nvt_sphere.h"
+#include <cstring>
 #include "group.h"
 #include "modify.h"
 #include "error.h"
diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp
index a83d00a506..a3f27277bd 100644
--- a/src/fix_planeforce.cpp
+++ b/src/fix_planeforce.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_planeforce.h"
 #include <cmath>
 #include <cstring>
-#include "fix_planeforce.h"
 #include "atom.h"
 #include "update.h"
 #include "respa.h"
diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp
index ad3e3d1e1c..c090c554e2 100644
--- a/src/fix_press_berendsen.cpp
+++ b/src/fix_press_berendsen.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_press_berendsen.h"
 #include <cstring>
 #include <cmath>
-#include "fix_press_berendsen.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/fix_print.cpp b/src/fix_print.cpp
index da2e2b54f3..dc76fc39f9 100644
--- a/src/fix_print.cpp
+++ b/src/fix_print.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_print.h"
 #include <mpi.h>
 #include <cstring>
-#include "fix_print.h"
 #include "update.h"
 #include "input.h"
 #include "modify.h"
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index 62c3ec985b..555114e4f9 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_property_atom.h"
 #include <cstdlib>
 #include <cstring>
-#include "fix_property_atom.h"
 #include "atom.h"
 #include "comm.h"
 #include "memory.h"
diff --git a/src/fix_recenter.cpp b/src/fix_recenter.cpp
index cd50d7dc34..f461e0fa52 100644
--- a/src/fix_recenter.cpp
+++ b/src/fix_recenter.cpp
@@ -15,9 +15,9 @@
    Contributing author: Naveen Michaud-Agrawal (Johns Hopkins U)
 ------------------------------------------------------------------------- */
 
+#include "fix_recenter.h"
 #include <cmath>
 #include <cstring>
-#include "fix_recenter.h"
 #include "atom.h"
 #include "group.h"
 #include "update.h"
diff --git a/src/fix_respa.cpp b/src/fix_respa.cpp
index ea2eb5050a..742dd5c58b 100644
--- a/src/fix_respa.cpp
+++ b/src/fix_respa.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_respa.h"
+#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp
index 3b9980d567..5a0d4fb662 100644
--- a/src/fix_restrain.cpp
+++ b/src/fix_restrain.cpp
@@ -16,10 +16,10 @@
      support for bond and angle restraints by Andres Jaramillo-Botero (Caltech)
 ------------------------------------------------------------------------- */
 
+#include "fix_restrain.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_restrain.h"
 #include "atom.h"
 #include "force.h"
 #include "update.h"
diff --git a/src/fix_setforce.cpp b/src/fix_setforce.cpp
index f01008dc10..77c4bfbddc 100644
--- a/src/fix_setforce.cpp
+++ b/src/fix_setforce.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_setforce.h"
 #include <mpi.h>
 #include <cstring>
-#include "fix_setforce.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp
index c87cec2766..510b194ab7 100644
--- a/src/fix_spring.cpp
+++ b/src/fix_spring.cpp
@@ -15,9 +15,9 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_spring.h"
 #include <cmath>
 #include <cstring>
-#include "fix_spring.h"
 #include "atom.h"
 #include "update.h"
 #include "respa.h"
diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp
index f6ebadde94..e14936a976 100644
--- a/src/fix_spring_chunk.cpp
+++ b/src/fix_spring_chunk.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_spring_chunk.h"
 #include <cmath>
 #include <cstring>
-#include "fix_spring_chunk.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/fix_spring_rg.cpp b/src/fix_spring_rg.cpp
index 1d5b87c599..f1e68bffa4 100644
--- a/src/fix_spring_rg.cpp
+++ b/src/fix_spring_rg.cpp
@@ -16,8 +16,8 @@
                         Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_spring_rg.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "group.h"
diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp
index a5aa600229..c94f21b492 100644
--- a/src/fix_spring_self.cpp
+++ b/src/fix_spring_self.cpp
@@ -15,9 +15,9 @@
    Contributing author: Naveen Michaud-Agrawal (Johns Hopkins University)
 ------------------------------------------------------------------------- */
 
+#include "fix_spring_self.h"
 #include <mpi.h>
 #include <cstring>
-#include "fix_spring_self.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index a370632489..94c62c1850 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_store.h"
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp
index 8afd985615..5c25f0e162 100644
--- a/src/fix_store_force.cpp
+++ b/src/fix_store_force.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_store_force.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "respa.h"
diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp
index da899a173c..18dfa026d9 100644
--- a/src/fix_store_state.cpp
+++ b/src/fix_store_state.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_store_state.h"
 #include <cstdlib>
 #include <cstring>
-#include "fix_store_state.h"
 #include "atom.h"
 #include "domain.h"
 #include "update.h"
diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp
index b4dd65b0c5..be8922be4e 100644
--- a/src/fix_temp_berendsen.cpp
+++ b/src/fix_temp_berendsen.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_temp_berendsen.h"
 #include <cstring>
 #include <cmath>
-#include "fix_temp_berendsen.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/fix_temp_csld.cpp b/src/fix_temp_csld.cpp
index 57f7104c61..f827c88f51 100644
--- a/src/fix_temp_csld.cpp
+++ b/src/fix_temp_csld.cpp
@@ -15,9 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "fix_temp_csld.h"
 #include <cstring>
 #include <cmath>
-#include "fix_temp_csld.h"
 #include "atom.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/fix_temp_csvr.cpp b/src/fix_temp_csvr.cpp
index 9f8135ffc8..55cbb60407 100644
--- a/src/fix_temp_csvr.cpp
+++ b/src/fix_temp_csvr.cpp
@@ -16,10 +16,10 @@
    Based on code by Paolo Raiteri (Curtin U) and Giovanni Bussi (SISSA)
 ------------------------------------------------------------------------- */
 
+#include "fix_temp_csvr.h"
 #include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "fix_temp_csvr.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp
index 378997c0c4..a9d605d5ba 100644
--- a/src/fix_temp_rescale.cpp
+++ b/src/fix_temp_rescale.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_temp_rescale.h"
 #include <cstring>
 #include <cmath>
-#include "fix_temp_rescale.h"
 #include "atom.h"
 #include "force.h"
 #include "group.h"
diff --git a/src/fix_tmd.cpp b/src/fix_tmd.cpp
index a0425db36c..ec8cdb859c 100644
--- a/src/fix_tmd.cpp
+++ b/src/fix_tmd.cpp
@@ -16,10 +16,10 @@
                          Christian Burisch (Bochum Univeristy, Germany)
 ------------------------------------------------------------------------- */
 
+#include "fix_tmd.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_tmd.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp
index b7be472be6..53093acbf6 100644
--- a/src/fix_vector.cpp
+++ b/src/fix_vector.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_vector.h"
 #include <cstdlib>
 #include <cstring>
-#include "fix_vector.h"
 #include "update.h"
 #include "force.h"
 #include "modify.h"
diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp
index cc60b1bda4..bdd1e19976 100644
--- a/src/fix_viscous.cpp
+++ b/src/fix_viscous.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_viscous.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "respa.h"
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index 1046efc2df..8ceafb4bfc 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_wall.h"
 #include <mpi.h>
 #include <cstring>
-#include "fix_wall.h"
 #include "input.h"
 #include "variable.h"
 #include "domain.h"
diff --git a/src/fix_wall_lj1043.cpp b/src/fix_wall_lj1043.cpp
index a93f4dd699..5656cf113d 100644
--- a/src/fix_wall_lj1043.cpp
+++ b/src/fix_wall_lj1043.cpp
@@ -15,8 +15,8 @@
    Contributing author: Jonathan Lee (Sandia)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "fix_wall_lj1043.h"
+#include <cmath>
 #include "atom.h"
 #include "math_const.h"
 
diff --git a/src/fix_wall_lj126.cpp b/src/fix_wall_lj126.cpp
index 369ef78c97..e748e2ef13 100644
--- a/src/fix_wall_lj126.cpp
+++ b/src/fix_wall_lj126.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "fix_wall_lj126.h"
+#include <cmath>
 #include "atom.h"
 #include "error.h"
 
diff --git a/src/fix_wall_lj93.cpp b/src/fix_wall_lj93.cpp
index ce5a06c81b..c0e81b60ee 100644
--- a/src/fix_wall_lj93.cpp
+++ b/src/fix_wall_lj93.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "fix_wall_lj93.h"
+#include <cmath>
 #include "atom.h"
 #include "error.h"
 
diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp
index edf5c40a5f..bc3414d650 100644
--- a/src/fix_wall_reflect.cpp
+++ b/src/fix_wall_reflect.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_wall_reflect.h"
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "update.h"
diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp
index cb1c3c2ab2..c1a689d90a 100644
--- a/src/fix_wall_region.cpp
+++ b/src/fix_wall_region.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_wall_region.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_wall_region.h"
 #include "atom.h"
 #include "domain.h"
 #include "region.h"
diff --git a/src/force.cpp b/src/force.cpp
index e4939a10e8..1a826b2843 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "force.h"
 #include <cstdlib>
 #include <cstring>
 #include <cctype>
-#include "force.h"
 #include "style_bond.h"
 #include "style_angle.h"
 #include "style_dihedral.h"
diff --git a/src/group.cpp b/src/group.cpp
index a37d209947..d119964ea1 100644
--- a/src/group.cpp
+++ b/src/group.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "group.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include <utility>
-#include "group.h"
 #include "domain.h"
 #include "atom.h"
 #include "force.h"
diff --git a/src/hashlittle.cpp b/src/hashlittle.cpp
index e9340a7e55..c3824b71fe 100644
--- a/src/hashlittle.cpp
+++ b/src/hashlittle.cpp
@@ -2,8 +2,7 @@
 // from lookup3.c, by Bob Jenkins, May 2006, Public Domain
 // bob_jenkins@burtleburtle.net
 
-#include <cstddef>
-#include <stdint.h>
+#include "hashlittle.h"
 
 // if the system defines the __BYTE_ORDER__ define,
 // we use it instead of guessing the platform
@@ -141,7 +140,7 @@ acceptable.  Do NOT use for cryptographic purposes.
 -------------------------------------------------------------------------------
 */
 
-uint32_t hashlittle( const void *key, size_t length, uint32_t initval)
+uint32_t LAMMPS_NS::hashlittle(const void *key, size_t length, uint32_t initval)
 {
 #ifndef PURIFY_HATES_HASHLITTLE
 
diff --git a/src/hashlittle.h b/src/hashlittle.h
index 7b57a35c80..75380d366b 100644
--- a/src/hashlittle.h
+++ b/src/hashlittle.h
@@ -2,4 +2,13 @@
 // from lookup3.c, by Bob Jenkins, May 2006, Public Domain
 // bob_jenkins@burtleburtle.net
 
-uint32_t hashlittle(const void *key, size_t length, uint32_t);
+#ifndef LMP_HASHLITTLE_H
+#define LMP_HASHLITTLE_H
+
+#include <cstddef>
+#include <stdint.h>
+
+namespace LAMMPS_NS {
+  uint32_t hashlittle(const void *key, size_t length, uint32_t);
+}
+#endif
diff --git a/src/image.cpp b/src/image.cpp
index ccd6d98d87..4a5009b8ed 100644
--- a/src/image.cpp
+++ b/src/image.cpp
@@ -15,11 +15,11 @@
    Contributing author: Nathan Fabian (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "image.h"
 #include <mpi.h>
 #include <cmath>
 #include <cctype>
 #include <cstring>
-#include "image.h"
 #include "math_extra.h"
 #include "random_mars.h"
 #include "math_const.h"
diff --git a/src/output.cpp b/src/output.cpp
index fb2f9a700d..be6f66b7aa 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "output.h"
 #include "style_dump.h"
diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp
index 38a6e2c431..9ffa02156e 100644
--- a/src/pair_lj_cut_coul_cut.cpp
+++ b/src/pair_lj_cut_coul_cut.cpp
@@ -11,9 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "pair_lj_cut_coul_cut.h"
 #include "atom.h"
diff --git a/src/pair_lj_cut_coul_debye.cpp b/src/pair_lj_cut_coul_debye.cpp
index cc6e92b2e3..ab6220bd24 100644
--- a/src/pair_lj_cut_coul_debye.cpp
+++ b/src/pair_lj_cut_coul_debye.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "pair_lj_cut_coul_debye.h"
 #include "atom.h"
 #include "neigh_list.h"
diff --git a/src/pair_lj_cut_coul_dsf.cpp b/src/pair_lj_cut_coul_dsf.cpp
index f114a5851f..778f9f2fb4 100644
--- a/src/pair_lj_cut_coul_dsf.cpp
+++ b/src/pair_lj_cut_coul_dsf.cpp
@@ -16,11 +16,10 @@
    References: Fennell and Gezelter, JCP 124, 234104 (2006)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_cut_coul_dsf.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pointers.h b/src/pointers.h
index 1af07d5158..2d528db392 100644
--- a/src/pointers.h
+++ b/src/pointers.h
@@ -22,7 +22,7 @@
 #define LMP_POINTERS_H
 
 #include "lmptype.h"   // IWYU pragma: export
-#include <mpi.h>
+#include <mpi.h>       // IWYU pragma: export
 #include <cstddef>     // IWYU pragme: export
 #include <cstdio>      // IWYU pragma: export
 #include "lammps.h"    // IWYU pragma: export

From 63dcd999d8c5cbfd07d109836d72355bc138281e Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 3 Jul 2019 11:49:38 -0500
Subject: [PATCH 396/760] Switch to kim-api c-bindings for SimulatorModel

---
 src/KIM/fix_store_kim.cpp    | 12 +++++---
 src/KIM/kim_init.cpp         | 60 ++++++++++++++++++------------------
 src/KIM/kim_interactions.cpp | 49 +++++++++++++++--------------
 3 files changed, 63 insertions(+), 58 deletions(-)

diff --git a/src/KIM/fix_store_kim.cpp b/src/KIM/fix_store_kim.cpp
index c9a99acca9..1bd924bcfb 100644
--- a/src/KIM/fix_store_kim.cpp
+++ b/src/KIM/fix_store_kim.cpp
@@ -56,7 +56,9 @@
 
 #include <cstring>
 #include "fix_store_kim.h"
-#include "KIM_SimulatorModel.hpp"
+extern "C" {
+#include "KIM_SimulatorModel.h"
+}
 #include "error.h"
 
 using namespace LAMMPS_NS;
@@ -78,8 +80,8 @@ FixStoreKIM::~FixStoreKIM()
   // free associated storage
 
   if (simulator_model) {
-    KIM::SimulatorModel *sm = (KIM::SimulatorModel *)simulator_model;
-    KIM::SimulatorModel::Destroy(&sm);
+    KIM_SimulatorModel *sm = (KIM_SimulatorModel *)simulator_model;
+    KIM_SimulatorModel_Destroy(&sm);
     simulator_model = NULL;
   }
 
@@ -116,8 +118,8 @@ void FixStoreKIM::setptr(const char *name, void *ptr)
 {
   if (strcmp(name,"simulator_model") == 0) {
     if (simulator_model) {
-      KIM::SimulatorModel *sm = (KIM::SimulatorModel *)simulator_model;
-      KIM::SimulatorModel::Destroy(&sm);
+      KIM_SimulatorModel *sm = (KIM_SimulatorModel *)simulator_model;
+      KIM_SimulatorModel_Destroy(&sm);
     }
     simulator_model = ptr;
   } else if (strcmp(name,"model_name") == 0) {
diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index 080e3dac3f..052e63263f 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -75,9 +75,6 @@
 extern "C" {
 #include "KIM_SimulatorHeaders.h"
 }
-//@@@@@ Need to switch to c-bindings when they are available.
-#include "KIM_SimulatorModel.hpp"
-//@@@@@
 
 using namespace LAMMPS_NS;
 
@@ -214,29 +211,30 @@ void KimInit::determine_model_type_and_units(char * model_name,
     }
   }
 
-  KIM::SimulatorModel * kim_SM;
-  kim_error = KIM::SimulatorModel::Create(model_name, &kim_SM);
+  KIM_SimulatorModel * kim_SM;
+  kim_error = KIM_SimulatorModel_Create(model_name, &kim_SM);
   if (kim_error)
     error->all(FLERR,"KIM model name not found");
   model_type = SM;
 
   int sim_fields;
   int sim_lines;
-  std::string const * sim_field;
-  std::string const * sim_value;
-  kim_SM->GetNumberOfSimulatorFields(&sim_fields);
-  kim_SM->CloseTemplateMap();
+  char const * sim_field;
+  char const * sim_value;
+  KIM_SimulatorModel_GetNumberOfSimulatorFields(kim_SM, &sim_fields);
+  KIM_SimulatorModel_CloseTemplateMap(kim_SM);
   for (int i=0; i < sim_fields; ++i) {
-    kim_SM->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
+    KIM_SimulatorModel_GetSimulatorFieldMetadata(
+        kim_SM,i,&sim_lines,&sim_field);
 
-    if (*sim_field == "units") {
-      kim_SM->GetSimulatorFieldLine(i,0,&sim_value);
-      int len=(*sim_value).length()+1;
-      *model_units = new char[len]; strcpy(*model_units,sim_value->c_str());
+    if (0 == strcmp(sim_field,"units")) {
+      KIM_SimulatorModel_GetSimulatorFieldLine(kim_SM,i,0,&sim_value);
+      int len=strlen(sim_value)+1;
+      *model_units = new char[len]; strcpy(*model_units,sim_value);
       break;
     }
   }
-  KIM::SimulatorModel::Destroy(&kim_SM);
+  KIM_SimulatorModel_Destroy(&kim_SM);
 
   if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0)) {
     std::string mesg("Incompatible units for KIM Simulator Model, "
@@ -271,16 +269,16 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units)
   kim_init_log_delimiter("begin");
 
   int kimerror;
-  // @@@@@ switch to c-bindings when they are available
-  KIM::SimulatorModel * simulatorModel;
+  KIM_SimulatorModel * simulatorModel;
   if (model_type == SM)
   {
-    kimerror = KIM::SimulatorModel::Create(model_name,&simulatorModel);
+    kimerror = KIM_SimulatorModel_Create(model_name,&simulatorModel);
 
-    const std::string *sim_name, *sim_version;
-    simulatorModel->GetSimulatorNameAndVersion(&sim_name, &sim_version);
+    char const *sim_name, *sim_version;
+    KIM_SimulatorModel_GetSimulatorNameAndVersion(
+        simulatorModel,&sim_name, &sim_version);
 
-    if (*sim_name != "LAMMPS")
+    if (0 != strcmp(sim_name,"LAMMPS"))
       error->all(FLERR,"Incompatible KIM Simulator Model");
 
     if (comm->me == 0) {
@@ -288,7 +286,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units)
       mesg += model_name;
       mesg += "\n";
       mesg += "# For Simulator             : ";
-      mesg += *sim_name + " " + *sim_version + "\n";
+      mesg += std::string(sim_name) + " " + sim_version + "\n";
       mesg += "# Running on                : LAMMPS ";
       mesg += universe->version;
       mesg += "\n";
@@ -302,7 +300,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units)
 
     // need to call this to have access to (some) simulator model init data.
 
-    simulatorModel->CloseTemplateMap();
+    KIM_SimulatorModel_CloseTemplateMap(simulatorModel);
   }
 
   // Define unit conversion factor variables and print to log
@@ -316,24 +314,26 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units)
 
   if (model_type == SM) {
     int sim_fields, sim_lines;
-    const std::string *sim_field, *sim_value;
-    simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
+    char const *sim_field, *sim_value;
+    KIM_SimulatorModel_GetNumberOfSimulatorFields(simulatorModel, &sim_fields);
 
     // init model
 
     for (int i=0; i < sim_fields; ++i) {
-      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
-      if (*sim_field == "model-init") {
+      KIM_SimulatorModel_GetSimulatorFieldMetadata(
+          simulatorModel,i,&sim_lines,&sim_field);
+      if (0 == strcmp(sim_field,"model-init")) {
         for (int j=0; j < sim_lines; ++j) {
-          simulatorModel->GetSimulatorFieldLine(i,j,&sim_value);
-          input->one(sim_value->c_str());
+          KIM_SimulatorModel_GetSimulatorFieldLine(
+              simulatorModel,i,j,&sim_value);
+          input->one(sim_value);
         }
         break;
       }
     }
 
     // reset template map.
-    simulatorModel->OpenAndInitializeTemplateMap();
+    KIM_SimulatorModel_OpenAndInitializeTemplateMap(simulatorModel);
   }
 
   // End output to log file
diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp
index 4771272ff8..355df9c3be 100644
--- a/src/KIM/kim_interactions.cpp
+++ b/src/KIM/kim_interactions.cpp
@@ -73,9 +73,6 @@
 extern "C" {
 #include "KIM_SimulatorHeaders.h"
 }
-//@@@@@ Need to switch to c-bindings when they are available.
-#include "KIM_SimulatorModel.hpp"
-//@@@@@
 
 #define SNUM(x)                                                \
   static_cast<std::ostringstream const &>(std::ostringstream() \
@@ -122,7 +119,7 @@ void KimInteractions::do_setup(int narg, char **arg)
     error->all(FLERR,"Illegal kim_interactions command");
 
   char *model_name = NULL;
-  KIM::SimulatorModel *simulatorModel(NULL);
+  KIM_SimulatorModel *simulatorModel(NULL);
 
   // check if we had a kim_init command by finding fix STORE/KIM
   // retrieve model name and pointer to simulator model class instance.
@@ -132,7 +129,7 @@ void KimInteractions::do_setup(int narg, char **arg)
   if (ifix >= 0) {
     FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
     model_name = (char *)fix_store->getptr("model_name");
-    simulatorModel = (KIM::SimulatorModel *)fix_store->getptr("simulator_model");
+    simulatorModel = (KIM_SimulatorModel *)fix_store->getptr("simulator_model");
   } else error->all(FLERR,"Must use 'kim_init' before 'kim_interactions'");
 
   // Begin output to log file
@@ -151,9 +148,11 @@ void KimInteractions::do_setup(int narg, char **arg)
       delimiter = " ";
     }
 
-    simulatorModel->AddTemplateMap("atom-type-sym-list",atom_type_sym_list);
-    simulatorModel->AddTemplateMap("atom-type-num-list",atom_type_num_list);
-    simulatorModel->CloseTemplateMap();
+    KIM_SimulatorModel_AddTemplateMap(
+        simulatorModel,"atom-type-sym-list",atom_type_sym_list.c_str());
+    KIM_SimulatorModel_AddTemplateMap(
+        simulatorModel,"atom-type-num-list",atom_type_num_list.c_str());
+    KIM_SimulatorModel_CloseTemplateMap(simulatorModel);
 
     int len = strlen(atom_type_sym_list.c_str())+1;
     char *strbuf = new char[len];
@@ -163,16 +162,17 @@ void KimInteractions::do_setup(int narg, char **arg)
 
     int sim_num_species;
     bool species_is_supported;
-    const std::string *sim_species;
-    simulatorModel->GetNumberOfSupportedSpecies(&sim_num_species);
+    char const *sim_species;
+    KIM_SimulatorModel_GetNumberOfSupportedSpecies(
+        simulatorModel,&sim_num_species);
     strcpy(strbuf,atom_type_sym_list.c_str());
     strword = strtok(strbuf," \t");
     while (strword) {
       species_is_supported = false;
       if (strcmp(strword,"NULL") == 0) continue;
       for (int i=0; i < sim_num_species; ++i) {
-        simulatorModel->GetSupportedSpecies(i, &sim_species);
-        if (strcmp(sim_species->c_str(),strword) == 0)
+        KIM_SimulatorModel_GetSupportedSpecies(simulatorModel,i,&sim_species);
+        if (strcmp(sim_species,strword) == 0)
           species_is_supported = true;
       }
       if (!species_is_supported) {
@@ -188,26 +188,29 @@ void KimInteractions::do_setup(int narg, char **arg)
     // check if units are unchanged
 
     int sim_fields, sim_lines;
-    const std::string *sim_field, *sim_value;
-    simulatorModel->GetNumberOfSimulatorFields(&sim_fields);
+    const char *sim_field, *sim_value;
+    KIM_SimulatorModel_GetNumberOfSimulatorFields(simulatorModel, &sim_fields);
     for (int i=0; i < sim_fields; ++i) {
-      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
+      KIM_SimulatorModel_GetSimulatorFieldMetadata(
+          simulatorModel,i,&sim_lines,&sim_field);
 
-      if (*sim_field == "units") {
-        simulatorModel->GetSimulatorFieldLine(i,0,&sim_value);
-        if (*sim_value != update->unit_style)
+      if (0 == strcmp(sim_field,"units")) {
+        KIM_SimulatorModel_GetSimulatorFieldLine(simulatorModel,i,0,&sim_value);
+        if (0 != strcmp(sim_value,update->unit_style))
           error->all(FLERR,"Incompatible units for KIM Simulator Model");
       }
     }
 
     int sim_model_idx=-1;
     for (int i=0; i < sim_fields; ++i) {
-      simulatorModel->GetSimulatorFieldMetadata(i,&sim_lines,&sim_field);
-      if (*sim_field == "model-defn") {
+      KIM_SimulatorModel_GetSimulatorFieldMetadata(
+          simulatorModel,i,&sim_lines,&sim_field);
+      if (0 == strcmp(sim_field,"model-defn")) {
         sim_model_idx = i;
         for (int j=0; j < sim_lines; ++j) {
-          simulatorModel->GetSimulatorFieldLine(sim_model_idx,j,&sim_value);
-          input->one(sim_value->c_str());
+          KIM_SimulatorModel_GetSimulatorFieldLine(
+              simulatorModel,sim_model_idx,j,&sim_value);
+          input->one(sim_value);
         }
       }
     }
@@ -215,7 +218,7 @@ void KimInteractions::do_setup(int narg, char **arg)
     if (sim_model_idx < 0)
       error->all(FLERR,"KIM Simulator Model has no Model definition");
 
-    simulatorModel->OpenAndInitializeTemplateMap();
+    KIM_SimulatorModel_OpenAndInitializeTemplateMap(simulatorModel);
 
   } else {
 

From 00d820dcf98864fdac0e30a0dbeaafbf57271192 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 3 Jul 2019 13:20:55 -0500
Subject: [PATCH 397/760] Added support for log.cite to kim_init

---
 src/KIM/kim_init.cpp | 52 ++++++++++++++++++++++++++++++++++++++++++++
 src/KIM/kim_init.h   |  1 +
 2 files changed, 53 insertions(+)

diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index 052e63263f..40e0cbaaed 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -69,6 +69,7 @@
 #include "universe.h"
 #include "input.h"
 #include "variable.h"
+#include "citeme.h"
 #include "fix_store_kim.h"
 #include "kim_units.h"
 
@@ -99,6 +100,8 @@ void KimInit::command(int narg, char **arg)
   char *model_units;
   determine_model_type_and_units(model_name, user_units, &model_units);
 
+  write_log_cite(model_name);
+
   do_init(model_name, user_units, model_units);
 }
 
@@ -441,3 +444,52 @@ void KimInit::do_variables(char *user_units, char *model_units)
     if ((logfile) && (input->echo_log)) fputs("#\n",logfile);
   }
 }
+
+/* ---------------------------------------------------------------------- */
+
+void KimInit::write_log_cite(char * model_name)
+{
+  KIM_Collections * coll;
+  int err = KIM_Collections_Create(&coll);
+  if (err) return;
+
+  int extent;
+  if (model_type == MO)
+  {
+    err = KIM_Collections_CacheListOfItemMetadataFiles(
+        coll,KIM_COLLECTION_ITEM_TYPE_portableModel,model_name,&extent);
+  }
+  else if (model_type == SM)
+  {
+    err = KIM_Collections_CacheListOfItemMetadataFiles(
+        coll,KIM_COLLECTION_ITEM_TYPE_simulatorModel,model_name,&extent);
+  }
+  else
+  {
+    error->all(FLERR,"Unknown model type.");
+  }
+
+  if (err)
+  {
+    KIM_Collections_Destroy(&coll);
+    return;
+  }
+
+  for (int i = 0; i < extent;++i)
+  {
+    char const * fileName;
+    int availableAsString;
+    char const * fileString;
+    err = KIM_Collections_GetItemMetadataFile(
+        coll,i,&fileName,NULL,NULL,&availableAsString,&fileString);
+    if (err) continue;
+
+    if (0 == strncmp("kimcite-",fileName,8))
+    {
+      if (lmp->citeme) lmp->citeme->add(fileString);
+      break;
+    }
+  }
+
+  KIM_Collections_Destroy(&coll);
+}
diff --git a/src/KIM/kim_init.h b/src/KIM/kim_init.h
index c22e2be720..7c7a24615b 100644
--- a/src/KIM/kim_init.h
+++ b/src/KIM/kim_init.h
@@ -78,6 +78,7 @@ class KimInit : protected Pointers {
   bool unit_conversion_mode;
 
   void determine_model_type_and_units(char *, char *, char **);
+  void write_log_cite(char *);
   void do_init(char *, char *, char *);
   void do_variables(char*, char*);
   void kim_init_log_delimiter(std::string const begin_end) const;

From bb5a1c5205c281d23633339c7d700ae0569b63ca Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 3 Jul 2019 13:38:08 -0500
Subject: [PATCH 398/760] Adjust log.cite behavior

---
 src/KIM/kim_init.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index 40e0cbaaed..5fb6748427 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -484,10 +484,9 @@ void KimInit::write_log_cite(char * model_name)
         coll,i,&fileName,NULL,NULL,&availableAsString,&fileString);
     if (err) continue;
 
-    if (0 == strncmp("kimcite-",fileName,8))
+    if (0 == strncmp("kimcite",fileName,7))
     {
       if (lmp->citeme) lmp->citeme->add(fileString);
-      break;
     }
   }
 

From 5ef389eaea33ce97355177f91a4478f08f987944 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Wed, 3 Jul 2019 14:45:45 -0400
Subject: [PATCH 399/760] Mention that a smoothly truncated potential works
 better Add a table of pair styles that implement single_hessian

---
 doc/src/compute_hma.txt | 17 +++++++++++------
 1 file changed, 11 insertions(+), 6 deletions(-)

diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt
index 581e4afeb4..f62498754c 100644
--- a/doc/src/compute_hma.txt
+++ b/doc/src/compute_hma.txt
@@ -48,13 +48,18 @@ effects, smaller timestep inaccuracy, faster equilibration and shorter
 decorrelation time.
 
 HMA should not be used if atoms are expected to diffuse.  It is also
-restricted to simulations in the NVT ensemble.
+restricted to simulations in the NVT ensemble.  While this compute may be
+used with any potential in LAMMPS, it may not provide efficiency improvements
+for potentials that do not go to 0 smoothly at the truncation distance;
+"pair_lj_smooth_linear"_pair_lj_smooth_linear.html and Ewald summation should
+work fine, while "pair_lj"_pair_lj.html will perform poorly unless 
+the cutoff is very large.  Furthermore, computation of the heat capacity with
+this compute is restricted to those that implement the single_hessian method
+in Pair.  This is the list of pair styles that currently implement
+pair_hessian:
 
-Computation of the heat capacity with this compute is presently restricted to
-the "pair_lj_smooth_linear"_pair_lj_smooth_linear.html pair style.  Use with other pair
-styles requires an additional method (single2nd) to be implemented in the
-corresponding Pair class.  Computation of the energy and pressure does not
-have this restriction.
+"lj_smooth_linear"_pair_lj_smooth_linear.html :l
+:ule
 
 In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble
 averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination 

From 8e9037ac95780facae8a1bb176f1e768fbfd49db Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Wed, 3 Jul 2019 16:19:26 -0400
Subject: [PATCH 400/760] Add request to contact if interested in more pair
 styles

---
 doc/src/compute_hma.txt | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt
index f62498754c..35a92664df 100644
--- a/doc/src/compute_hma.txt
+++ b/doc/src/compute_hma.txt
@@ -55,8 +55,10 @@ for potentials that do not go to 0 smoothly at the truncation distance;
 work fine, while "pair_lj"_pair_lj.html will perform poorly unless 
 the cutoff is very large.  Furthermore, computation of the heat capacity with
 this compute is restricted to those that implement the single_hessian method
-in Pair.  This is the list of pair styles that currently implement
-pair_hessian:
+in Pair.  Implementing single_hessian in additional pair styles is simple.
+Please contact Andrew Schultz (ajs42 at buffalo.edu) and David Kofke (kofke at
+buffalo.edu) if your desired pair style does not have this method.  This is
+the list of pair styles that currently implement pair_hessian:
 
 "lj_smooth_linear"_pair_lj_smooth_linear.html :l
 :ule

From b675edcf5cf658c22f5f5c6f97f906acb3229870 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Wed, 3 Jul 2019 16:28:37 -0400
Subject: [PATCH 401/760] More false positives

---
 doc/utils/sphinx-config/false_positives.txt | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 07a0e4eaf0..2d74c5b464 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -44,6 +44,7 @@ Aidan
 aij
 airebo
 Aj
+ajs
 ajaramil
 akohlmey
 Aktulga
@@ -1324,6 +1325,7 @@ Kmax
 Knizhnik
 knl
 Kofke
+kofke
 Kohlmeyer
 Kohn
 kokkos

From 256531a29a31d2f80f860504d0653c4013794338 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 3 Jul 2019 19:34:13 -0400
Subject: [PATCH 402/760] put implementation header first for all remaining
 main folder source files

---
 src/imbalance_neigh.cpp              | 2 +-
 src/imbalance_store.cpp              | 2 +-
 src/imbalance_time.cpp               | 2 +-
 src/imbalance_var.cpp                | 2 +-
 src/improper_deprecated.cpp          | 2 +-
 src/improper_hybrid.cpp              | 2 +-
 src/improper_zero.cpp                | 2 +-
 src/info.cpp                         | 2 +-
 src/input.cpp                        | 2 +-
 src/irregular.cpp                    | 2 +-
 src/kspace.cpp                       | 2 +-
 src/kspace_deprecated.cpp            | 2 +-
 src/lammps.cpp                       | 2 +-
 src/lattice.cpp                      | 2 +-
 src/library.cpp                      | 2 +-
 src/main.cpp                         | 2 +-
 src/math_extra.cpp                   | 2 +-
 src/math_special.cpp                 | 2 +-
 src/memory.cpp                       | 2 +-
 src/min.cpp                          | 2 +-
 src/min_cg.cpp                       | 2 +-
 src/min_fire.cpp                     | 2 +-
 src/min_hftn.cpp                     | 2 +-
 src/min_linesearch.cpp               | 2 +-
 src/min_quickmin.cpp                 | 2 +-
 src/min_sd.cpp                       | 2 +-
 src/modify.cpp                       | 2 +-
 src/molecule.cpp                     | 2 +-
 src/nbin.cpp                         | 2 +-
 src/neighbor.cpp                     | 2 +-
 src/npair.cpp                        | 2 +-
 src/ntopo.cpp                        | 2 +-
 src/ntopo_angle_all.cpp              | 2 +-
 src/ntopo_angle_partial.cpp          | 2 +-
 src/ntopo_angle_template.cpp         | 2 +-
 src/ntopo_bond_all.cpp               | 2 +-
 src/ntopo_bond_partial.cpp           | 2 +-
 src/ntopo_bond_template.cpp          | 2 +-
 src/ntopo_dihedral_all.cpp           | 2 +-
 src/ntopo_dihedral_partial.cpp       | 2 +-
 src/ntopo_dihedral_template.cpp      | 2 +-
 src/ntopo_improper_all.cpp           | 2 +-
 src/ntopo_improper_partial.cpp       | 2 +-
 src/ntopo_improper_template.cpp      | 2 +-
 src/output.cpp                       | 2 +-
 src/pair.cpp                         | 2 +-
 src/pair_beck.cpp                    | 2 +-
 src/pair_born.cpp                    | 2 +-
 src/pair_born_coul_dsf.cpp           | 2 +-
 src/pair_born_coul_wolf.cpp          | 2 +-
 src/pair_buck.cpp                    | 2 +-
 src/pair_buck_coul_cut.cpp           | 2 +-
 src/pair_coul_cut.cpp                | 2 +-
 src/pair_coul_debye.cpp              | 2 +-
 src/pair_coul_dsf.cpp                | 2 +-
 src/pair_coul_streitz.cpp            | 2 +-
 src/pair_coul_wolf.cpp               | 2 +-
 src/pair_deprecated.cpp              | 2 +-
 src/pair_dpd.cpp                     | 2 +-
 src/pair_dpd_tstat.cpp               | 2 +-
 src/pair_gauss.cpp                   | 2 +-
 src/pair_hybrid.cpp                  | 2 +-
 src/pair_hybrid_overlay.cpp          | 2 +-
 src/pair_lj96_cut.cpp                | 2 +-
 src/pair_lj_cubic.cpp                | 2 +-
 src/pair_lj_cut.cpp                  | 2 +-
 src/pair_lj_cut_coul_cut.cpp         | 2 +-
 src/pair_lj_cut_coul_debye.cpp       | 2 +-
 src/pair_lj_cut_coul_wolf.cpp        | 2 +-
 src/pair_lj_expand.cpp               | 2 +-
 src/pair_lj_gromacs.cpp              | 2 +-
 src/pair_lj_gromacs_coul_gromacs.cpp | 2 +-
 src/pair_lj_smooth.cpp               | 2 +-
 src/pair_lj_smooth_linear.cpp        | 2 +-
 src/pair_mie_cut.cpp                 | 2 +-
 src/pair_morse.cpp                   | 2 +-
 src/pair_soft.cpp                    | 2 +-
 src/pair_table.cpp                   | 2 +-
 src/pair_ufm.cpp                     | 2 +-
 src/pair_yukawa.cpp                  | 2 +-
 src/pair_zbl.cpp                     | 2 +-
 src/pair_zero.cpp                    | 2 +-
 src/procmap.cpp                      | 2 +-
 src/random_mars.cpp                  | 2 +-
 src/random_park.cpp                  | 2 +-
 src/rcb.cpp                          | 2 +-
 src/read_data.cpp                    | 2 +-
 src/read_dump.cpp                    | 2 +-
 src/read_restart.cpp                 | 2 +-
 src/reader.cpp                       | 2 +-
 src/reader_native.cpp                | 2 +-
 src/reader_xyz.cpp                   | 2 +-
 src/region.cpp                       | 2 +-
 src/region_block.cpp                 | 2 +-
 src/region_cone.cpp                  | 2 +-
 src/region_cylinder.cpp              | 2 +-
 src/region_deprecated.cpp            | 2 +-
 src/region_intersect.cpp             | 2 +-
 src/region_plane.cpp                 | 2 +-
 src/region_prism.cpp                 | 2 +-
 src/region_sphere.cpp                | 2 +-
 src/region_union.cpp                 | 2 +-
 src/replicate.cpp                    | 2 +-
 src/rerun.cpp                        | 2 +-
 src/reset_ids.cpp                    | 2 +-
 src/respa.cpp                        | 2 +-
 src/run.cpp                          | 2 +-
 src/set.cpp                          | 2 +-
 src/special.cpp                      | 2 +-
 src/thermo.cpp                       | 2 +-
 src/timer.cpp                        | 2 +-
 src/universe.cpp                     | 2 +-
 src/update.cpp                       | 2 +-
 src/utils.cpp                        | 2 +-
 src/variable.cpp                     | 2 +-
 src/velocity.cpp                     | 2 +-
 src/verlet.cpp                       | 2 +-
 src/write_coeff.cpp                  | 2 +-
 src/write_data.cpp                   | 2 +-
 src/write_dump.cpp                   | 2 +-
 src/write_restart.cpp                | 2 +-
 121 files changed, 121 insertions(+), 121 deletions(-)

diff --git a/src/imbalance_neigh.cpp b/src/imbalance_neigh.cpp
index 2a55754da8..19f3915a11 100644
--- a/src/imbalance_neigh.cpp
+++ b/src/imbalance_neigh.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "imbalance_neigh.h"
+#include <mpi.h>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/imbalance_store.cpp b/src/imbalance_store.cpp
index c117b60860..343d47b189 100644
--- a/src/imbalance_store.cpp
+++ b/src/imbalance_store.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "imbalance_store.h"
+#include <cstring>
 #include "atom.h"
 #include "error.h"
 
diff --git a/src/imbalance_time.cpp b/src/imbalance_time.cpp
index ceb3c08220..0831713204 100644
--- a/src/imbalance_time.cpp
+++ b/src/imbalance_time.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "imbalance_time.h"
+#include <mpi.h>
 #include "atom.h"
 #include "force.h"
 #include "timer.h"
diff --git a/src/imbalance_var.cpp b/src/imbalance_var.cpp
index ba17c06866..ba84ef01ef 100644
--- a/src/imbalance_var.cpp
+++ b/src/imbalance_var.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "imbalance_var.h"
 #include <mpi.h>
 #include <cstring>
-#include "imbalance_var.h"
 #include "atom.h"
 #include "group.h"
 #include "input.h"
diff --git a/src/improper_deprecated.cpp b/src/improper_deprecated.cpp
index 6f4d08764f..62a688527a 100644
--- a/src/improper_deprecated.cpp
+++ b/src/improper_deprecated.cpp
@@ -15,8 +15,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "improper_deprecated.h"
+#include <cstring>
 #include "improper_hybrid.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/improper_hybrid.cpp b/src/improper_hybrid.cpp
index af1382d3eb..f078a73ec0 100644
--- a/src/improper_hybrid.cpp
+++ b/src/improper_hybrid.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "improper_hybrid.h"
 #include <mpi.h>
 #include <cstring>
 #include <cctype>
-#include "improper_hybrid.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "comm.h"
diff --git a/src/improper_zero.cpp b/src/improper_zero.cpp
index 3f36954a0a..efa70c8ff5 100644
--- a/src/improper_zero.cpp
+++ b/src/improper_zero.cpp
@@ -15,8 +15,8 @@
    Contributing author: Carsten Svaneborg (SDU)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "improper_zero.h"
+#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/info.cpp b/src/info.cpp
index bb2d3c4b45..8f55fab367 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -16,6 +16,7 @@
                           Richard Berger (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "info.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
@@ -23,7 +24,6 @@
 #include <ctime>
 #include <map>
 #include <string>
-#include "info.h"
 #include "accelerator_kokkos.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/input.cpp b/src/input.cpp
index cbad1d78bf..f887bc0245 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "input.h"
 #include <mpi.h>
 #include <cstdlib>
 #include <cstring>
@@ -18,7 +19,6 @@
 #include <cctype>
 #include <unistd.h>
 #include <sys/stat.h>
-#include "input.h"
 #include "style_command.h"
 #include "universe.h"
 #include "atom.h"
diff --git a/src/irregular.cpp b/src/irregular.cpp
index 2040d12d0b..b67214df25 100644
--- a/src/irregular.cpp
+++ b/src/irregular.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "irregular.h"
 #include <mpi.h>
 #include <cstring>
-#include "irregular.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
diff --git a/src/kspace.cpp b/src/kspace.cpp
index b51191857d..f9020416bf 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "kspace.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "kspace.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/kspace_deprecated.cpp b/src/kspace_deprecated.cpp
index 1d62de2692..0b6490b4cf 100644
--- a/src/kspace_deprecated.cpp
+++ b/src/kspace_deprecated.cpp
@@ -15,8 +15,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "kspace_deprecated.h"
+#include <cstring>
 #include "comm.h"
 #include "force.h"
 #include "error.h"
diff --git a/src/lammps.cpp b/src/lammps.cpp
index f8e7dceb89..5ddc1600a4 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "lammps.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
@@ -18,7 +19,6 @@
 #include <cctype>
 #include <map>
 #include <string>
-#include "lammps.h"
 #include "style_angle.h"     // IWYU pragma: keep
 #include "style_atom.h"      // IWYU pragma: keep
 #include "style_bond.h"      // IWYU pragma: keep
diff --git a/src/lattice.cpp b/src/lattice.cpp
index ee2fea2a75..98faf680e8 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "lattice.h"
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
-#include "lattice.h"
 #include "update.h"
 #include "domain.h"
 #include "comm.h"
diff --git a/src/library.cpp b/src/library.cpp
index 033b814865..eabe5fd179 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -14,11 +14,11 @@
 // C or Fortran style library interface to LAMMPS
 // customize by adding new LAMMPS-specific functions
 
+#include "library.h"
 #include <mpi.h>
 #include <cctype>
 #include <cstring>
 #include <cstdlib>
-#include "library.h"
 #include "universe.h"
 #include "atom_vec.h"
 #include "atom.h"
diff --git a/src/main.cpp b/src/main.cpp
index 1be9c253eb..b7f6adbdda 100644
--- a/src/main.cpp
+++ b/src/main.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "lammps.h"
+#include <mpi.h>
 #include "input.h"
 
 #if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
diff --git a/src/math_extra.cpp b/src/math_extra.cpp
index f7e5bb646b..797d210d0e 100644
--- a/src/math_extra.cpp
+++ b/src/math_extra.cpp
@@ -15,9 +15,9 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "math_extra.h"
 #include <cstdio>
 #include <cstring>
-#include "math_extra.h"
 
 #define MAXJACOBI 50
 
diff --git a/src/math_special.cpp b/src/math_special.cpp
index b2f545ddc6..bf11a1ad45 100644
--- a/src/math_special.cpp
+++ b/src/math_special.cpp
@@ -1,6 +1,6 @@
+#include "math_special.h"
 #include <cmath>
 #include <stdint.h> // IWYU pragma: keep
-#include "math_special.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/memory.cpp b/src/memory.cpp
index ca7fd3ea7f..a513dde6c2 100644
--- a/src/memory.cpp
+++ b/src/memory.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "memory.h"
+#include <cstdlib>
 #include "error.h"
 
 #if defined(LMP_USER_INTEL) && defined(__INTEL_COMPILER)
diff --git a/src/min.cpp b/src/min.cpp
index f2e1c982be..408954edb8 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -19,10 +19,10 @@
             JR Shewchuk, http://www-2.cs.cmu.edu/~jrs/jrspapers.html#cg
 ------------------------------------------------------------------------- */
 
+#include "min.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "min.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
diff --git a/src/min_cg.cpp b/src/min_cg.cpp
index eb8831c8f5..ff318d23da 100644
--- a/src/min_cg.cpp
+++ b/src/min_cg.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "min_cg.h"
 #include <mpi.h>
 #include <cmath>
-#include "min_cg.h"
 #include "update.h"
 #include "output.h"
 #include "timer.h"
diff --git a/src/min_fire.cpp b/src/min_fire.cpp
index 79346341bb..b7f853afd2 100644
--- a/src/min_fire.cpp
+++ b/src/min_fire.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "min_fire.h"
 #include <mpi.h>
 #include <cmath>
-#include "min_fire.h"
 #include "universe.h"
 #include "atom.h"
 #include "force.h"
diff --git a/src/min_hftn.cpp b/src/min_hftn.cpp
index c2c251c386..dcfed10fef 100644
--- a/src/min_hftn.cpp
+++ b/src/min_hftn.cpp
@@ -17,12 +17,12 @@
             "Parallel Unconstrained Min", Plantenga, SAND98-8201
 ------------------------------------------------------------------------- */
 
+#include "min_hftn.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include "atom.h"
 #include "fix_minimize.h"
-#include "min_hftn.h"
 #include "modify.h"
 #include "output.h"
 #include "pair.h"
diff --git a/src/min_linesearch.cpp b/src/min_linesearch.cpp
index 3c0621c602..a7a10dcd51 100644
--- a/src/min_linesearch.cpp
+++ b/src/min_linesearch.cpp
@@ -21,9 +21,9 @@
             JR Shewchuk, http://www-2.cs.cmu.edu/~jrs/jrspapers.html#cg
 ------------------------------------------------------------------------- */
 
+#include "min_linesearch.h"
 #include <mpi.h>
 #include <cmath>
-#include "min_linesearch.h"
 #include "atom.h"
 #include "modify.h"
 #include "fix_minimize.h"
diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp
index 784da82686..04e72b046d 100644
--- a/src/min_quickmin.cpp
+++ b/src/min_quickmin.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "min_quickmin.h"
 #include <mpi.h>
 #include <cmath>
-#include "min_quickmin.h"
 #include "universe.h"
 #include "atom.h"
 #include "force.h"
diff --git a/src/min_sd.cpp b/src/min_sd.cpp
index d66601119b..e4e159003f 100644
--- a/src/min_sd.cpp
+++ b/src/min_sd.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "min_sd.h"
+#include <cmath>
 #include "update.h"
 #include "output.h"
 #include "timer.h"
diff --git a/src/modify.cpp b/src/modify.cpp
index 61497d86db..a9b8817aed 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "modify.h"
+#include <cstring>
 #include "style_compute.h"
 #include "style_fix.h"
 #include "atom.h"
diff --git a/src/molecule.cpp b/src/molecule.cpp
index 4a3790296f..38887ebb0c 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "molecule.h"
 #include <mpi.h>
 #include <cctype>
 #include <cmath>
 #include <cstring>
-#include "molecule.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "atom_vec_body.h"
diff --git a/src/nbin.cpp b/src/nbin.cpp
index 0480c9730d..99d41db140 100644
--- a/src/nbin.cpp
+++ b/src/nbin.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "nbin.h"
+#include <cmath>
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "domain.h"
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index a2efc5919b..d38aed08c0 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -15,10 +15,10 @@
    Contributing author (triclinic and multi-neigh) : Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include "neighbor.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "nbin.h"
diff --git a/src/npair.cpp b/src/npair.cpp
index 24cdc7750a..b63135fad6 100644
--- a/src/npair.cpp
+++ b/src/npair.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "npair.h"
+#include <cmath>
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "nbin.h"
diff --git a/src/ntopo.cpp b/src/ntopo.cpp
index 05e287e192..ca63b85328 100644
--- a/src/ntopo.cpp
+++ b/src/ntopo.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ntopo.h"
+#include <mpi.h>
 #include "atom.h"
 #include "neighbor.h"
 #include "comm.h"
diff --git a/src/ntopo_angle_all.cpp b/src/ntopo_angle_all.cpp
index 2a358c8ce5..e0c20609a1 100644
--- a/src/ntopo_angle_all.cpp
+++ b/src/ntopo_angle_all.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ntopo_angle_all.h"
+#include <mpi.h>
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/ntopo_angle_partial.cpp b/src/ntopo_angle_partial.cpp
index c82110cda5..a6fd900825 100644
--- a/src/ntopo_angle_partial.cpp
+++ b/src/ntopo_angle_partial.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ntopo_angle_partial.h"
+#include <mpi.h>
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/ntopo_angle_template.cpp b/src/ntopo_angle_template.cpp
index 15a8b658f3..8cbcf8bcbd 100644
--- a/src/ntopo_angle_template.cpp
+++ b/src/ntopo_angle_template.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ntopo_angle_template.h"
+#include <mpi.h>
 #include "atom.h"
 #include "atom_vec.h"
 #include "force.h"
diff --git a/src/ntopo_bond_all.cpp b/src/ntopo_bond_all.cpp
index 42e9e2303d..5309754554 100644
--- a/src/ntopo_bond_all.cpp
+++ b/src/ntopo_bond_all.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ntopo_bond_all.h"
+#include <mpi.h>
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/ntopo_bond_partial.cpp b/src/ntopo_bond_partial.cpp
index 5a1acd9191..1cbf5eed11 100644
--- a/src/ntopo_bond_partial.cpp
+++ b/src/ntopo_bond_partial.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ntopo_bond_partial.h"
+#include <mpi.h>
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/ntopo_bond_template.cpp b/src/ntopo_bond_template.cpp
index fa98658ad0..cd7b85aa19 100644
--- a/src/ntopo_bond_template.cpp
+++ b/src/ntopo_bond_template.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ntopo_bond_template.h"
+#include <mpi.h>
 #include "atom.h"
 #include "atom_vec.h"
 #include "force.h"
diff --git a/src/ntopo_dihedral_all.cpp b/src/ntopo_dihedral_all.cpp
index 9c94fb10f9..5af2d526e0 100644
--- a/src/ntopo_dihedral_all.cpp
+++ b/src/ntopo_dihedral_all.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ntopo_dihedral_all.h"
+#include <mpi.h>
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/ntopo_dihedral_partial.cpp b/src/ntopo_dihedral_partial.cpp
index 14749e6511..faac57aa51 100644
--- a/src/ntopo_dihedral_partial.cpp
+++ b/src/ntopo_dihedral_partial.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ntopo_dihedral_partial.h"
+#include <mpi.h>
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/ntopo_dihedral_template.cpp b/src/ntopo_dihedral_template.cpp
index 8ea860c2e2..bce8ecf4bc 100644
--- a/src/ntopo_dihedral_template.cpp
+++ b/src/ntopo_dihedral_template.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ntopo_dihedral_template.h"
+#include <mpi.h>
 #include "atom.h"
 #include "atom_vec.h"
 #include "force.h"
diff --git a/src/ntopo_improper_all.cpp b/src/ntopo_improper_all.cpp
index 6c478dec52..0cbecbf962 100644
--- a/src/ntopo_improper_all.cpp
+++ b/src/ntopo_improper_all.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ntopo_improper_all.h"
+#include <mpi.h>
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/ntopo_improper_partial.cpp b/src/ntopo_improper_partial.cpp
index 2c37668ca8..17e5d4cf62 100644
--- a/src/ntopo_improper_partial.cpp
+++ b/src/ntopo_improper_partial.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ntopo_improper_partial.h"
+#include <mpi.h>
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/ntopo_improper_template.cpp b/src/ntopo_improper_template.cpp
index 953e010d89..a80fe60e1d 100644
--- a/src/ntopo_improper_template.cpp
+++ b/src/ntopo_improper_template.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ntopo_improper_template.h"
+#include <mpi.h>
 #include "atom.h"
 #include "atom_vec.h"
 #include "force.h"
diff --git a/src/output.cpp b/src/output.cpp
index be6f66b7aa..193db9ae2a 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "output.h"
 #include <mpi.h>
 #include <cstring>
-#include "output.h"
 #include "style_dump.h"
 #include "atom.h"
 #include "neighbor.h"
diff --git a/src/pair.cpp b/src/pair.cpp
index 3d7bdaa62c..36194aec9b 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -15,12 +15,12 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair.h"
 #include <mpi.h>
 #include <cfloat>    // IWYU pragma: keep
 #include <climits>   // IWYU pragma: keep
 #include <cmath>
 #include <cstring>
-#include "pair.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/pair_beck.cpp b/src/pair_beck.cpp
index 8ba3ef80f2..b94436b696 100644
--- a/src/pair_beck.cpp
+++ b/src/pair_beck.cpp
@@ -15,9 +15,9 @@
    Contributing author: Jonathan Zimmerman (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "pair_beck.h"
 #include <mpi.h>
 #include <cmath>
-#include "pair_beck.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_born.cpp b/src/pair_born.cpp
index ae7456ddbb..bd993acb56 100644
--- a/src/pair_born.cpp
+++ b/src/pair_born.cpp
@@ -15,10 +15,10 @@
    Contributing Author: Sai Jayaraman (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "pair_born.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_born.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_born_coul_dsf.cpp b/src/pair_born_coul_dsf.cpp
index 51b9a2677d..f7e139c750 100644
--- a/src/pair_born_coul_dsf.cpp
+++ b/src/pair_born_coul_dsf.cpp
@@ -16,9 +16,9 @@
    References: Fennell and Gezelter, JCP 124, 234104 (2006)
 ------------------------------------------------------------------------- */
 
+#include "pair_born_coul_dsf.h"
 #include <mpi.h>
 #include <cmath>
-#include "pair_born_coul_dsf.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_born_coul_wolf.cpp b/src/pair_born_coul_wolf.cpp
index f4ccac80a1..f4d533bdb0 100644
--- a/src/pair_born_coul_wolf.cpp
+++ b/src/pair_born_coul_wolf.cpp
@@ -15,9 +15,9 @@
    Contributing author: Yongfeng Zhang (INL), yongfeng.zhang@inl.gov
 ------------------------------------------------------------------------- */
 
+#include "pair_born_coul_wolf.h"
 #include <mpi.h>
 #include <cmath>
-#include "pair_born_coul_wolf.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp
index b9795fb0ed..a94ce87891 100644
--- a/src/pair_buck.cpp
+++ b/src/pair_buck.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_buck.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_buck.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp
index 64475166e3..d05c139f71 100644
--- a/src/pair_buck_coul_cut.cpp
+++ b/src/pair_buck_coul_cut.cpp
@@ -15,9 +15,9 @@
    Contributing author: Eduardo Bringa (LLNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_buck_coul_cut.h"
 #include <mpi.h>
 #include <cmath>
-#include "pair_buck_coul_cut.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp
index 28973026cd..9e6f238eba 100644
--- a/src/pair_coul_cut.cpp
+++ b/src/pair_coul_cut.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_cut.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_coul_cut.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_coul_debye.cpp b/src/pair_coul_debye.cpp
index cd23ef1919..1b87a93701 100644
--- a/src/pair_coul_debye.cpp
+++ b/src/pair_coul_debye.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_debye.h"
 #include <mpi.h>
 #include <cmath>
-#include "pair_coul_debye.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp
index 4c15b5d330..22230182b0 100644
--- a/src/pair_coul_dsf.cpp
+++ b/src/pair_coul_dsf.cpp
@@ -16,10 +16,10 @@
    References: Fennell and Gezelter, JCP 124, 234104 (2006)
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_dsf.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_coul_dsf.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp
index f577564ac1..628f6a6b36 100644
--- a/src/pair_coul_streitz.cpp
+++ b/src/pair_coul_streitz.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_streitz.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_streitz.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp
index 8c15378de8..15c7839fc6 100644
--- a/src/pair_coul_wolf.cpp
+++ b/src/pair_coul_wolf.cpp
@@ -15,9 +15,9 @@
    Contributing author: Yongfeng Zhang (INL), yongfeng.zhang@inl.gov
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_wolf.h"
 #include <mpi.h>
 #include <cmath>
-#include "pair_coul_wolf.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_deprecated.cpp b/src/pair_deprecated.cpp
index 0b1342fb2d..058809eb80 100644
--- a/src/pair_deprecated.cpp
+++ b/src/pair_deprecated.cpp
@@ -15,8 +15,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "pair_deprecated.h"
+#include <cstring>
 #include "pair_hybrid.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_dpd.cpp b/src/pair_dpd.cpp
index e5e6cf7dae..ec65eaafd6 100644
--- a/src/pair_dpd.cpp
+++ b/src/pair_dpd.cpp
@@ -15,9 +15,9 @@
    Contributing author: Kurt Smith (U Pittsburgh)
 ------------------------------------------------------------------------- */
 
+#include "pair_dpd.h"
 #include <mpi.h>
 #include <cmath>
-#include "pair_dpd.h"
 #include "atom.h"
 #include "comm.h"
 #include "update.h"
diff --git a/src/pair_dpd_tstat.cpp b/src/pair_dpd_tstat.cpp
index 66c8d91ab1..15d7c90b27 100644
--- a/src/pair_dpd_tstat.cpp
+++ b/src/pair_dpd_tstat.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_dpd_tstat.h"
 #include <mpi.h>
 #include <cmath>
-#include "pair_dpd_tstat.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/pair_gauss.cpp b/src/pair_gauss.cpp
index 7df9a417c3..7fd3233f4c 100644
--- a/src/pair_gauss.cpp
+++ b/src/pair_gauss.cpp
@@ -15,10 +15,10 @@
    Contributing author: Sai Jayaraman (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "pair_gauss.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_gauss.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index daeee3d2b3..762b9fe8fc 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -12,10 +12,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_hybrid.h"
 #include <mpi.h>
 #include <cstring>
 #include <cctype>
-#include "pair_hybrid.h"
 #include "atom.h"
 #include "force.h"
 #include "pair.h"
diff --git a/src/pair_hybrid_overlay.cpp b/src/pair_hybrid_overlay.cpp
index 496e3d0406..e67cb677af 100644
--- a/src/pair_hybrid_overlay.cpp
+++ b/src/pair_hybrid_overlay.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_hybrid_overlay.h"
 #include <cstring>
 #include <cctype>
-#include "pair_hybrid_overlay.h"
 #include "atom.h"
 #include "force.h"
 #include "error.h"
diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp
index 62e645ef2c..c27038900d 100644
--- a/src/pair_lj96_cut.cpp
+++ b/src/pair_lj96_cut.cpp
@@ -15,10 +15,10 @@
    Contributing author: Chuanfu Luo (luochuanfu@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj96_cut.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_lj96_cut.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_lj_cubic.cpp b/src/pair_lj_cubic.cpp
index 8b1b4b7627..7990952494 100644
--- a/src/pair_lj_cubic.cpp
+++ b/src/pair_lj_cubic.cpp
@@ -16,9 +16,9 @@
    Contributing author: Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cubic.h"
 #include <mpi.h>
 #include <cmath>
-#include "pair_lj_cubic.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp
index 9284923218..0302858adb 100644
--- a/src/pair_lj_cut.cpp
+++ b/src/pair_lj_cut.cpp
@@ -15,10 +15,10 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_lj_cut.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp
index 9ffa02156e..d4640bee3a 100644
--- a/src/pair_lj_cut_coul_cut.cpp
+++ b/src/pair_lj_cut_coul_cut.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_cut.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_lj_cut_coul_cut.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_lj_cut_coul_debye.cpp b/src/pair_lj_cut_coul_debye.cpp
index ab6220bd24..4ef533a743 100644
--- a/src/pair_lj_cut_coul_debye.cpp
+++ b/src/pair_lj_cut_coul_debye.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_debye.h"
 #include <mpi.h>
 #include <cmath>
-#include "pair_lj_cut_coul_debye.h"
 #include "atom.h"
 #include "neigh_list.h"
 #include "force.h"
diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp
index 55aff0d7c5..fb641f7d24 100644
--- a/src/pair_lj_cut_coul_wolf.cpp
+++ b/src/pair_lj_cut_coul_wolf.cpp
@@ -15,11 +15,11 @@
    Contributing author: Vishal Boddu (FAU)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_wolf.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_coul_wolf.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp
index d5c0a40f2d..60593fd01d 100644
--- a/src/pair_lj_expand.cpp
+++ b/src/pair_lj_expand.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_expand.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_expand.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_lj_gromacs.cpp b/src/pair_lj_gromacs.cpp
index 1fdaefebe9..4796c288d7 100644
--- a/src/pair_lj_gromacs.cpp
+++ b/src/pair_lj_gromacs.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mark Stevens (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_gromacs.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_gromacs.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_lj_gromacs_coul_gromacs.cpp b/src/pair_lj_gromacs_coul_gromacs.cpp
index 28dc8ec79b..45beeb1daf 100644
--- a/src/pair_lj_gromacs_coul_gromacs.cpp
+++ b/src/pair_lj_gromacs_coul_gromacs.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mark Stevens (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_gromacs_coul_gromacs.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_gromacs_coul_gromacs.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_lj_smooth.cpp b/src/pair_lj_smooth.cpp
index ecacadbffa..d89fee1148 100644
--- a/src/pair_lj_smooth.cpp
+++ b/src/pair_lj_smooth.cpp
@@ -15,10 +15,10 @@
    Contributing author: Craig Maloney (UCSB)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_smooth.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
-#include "pair_lj_smooth.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp
index 265828c4cf..6ed19a452f 100644
--- a/src/pair_lj_smooth_linear.cpp
+++ b/src/pair_lj_smooth_linear.cpp
@@ -15,10 +15,10 @@
    Contributing author: Jonathan Zimmerman (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_smooth_linear.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
-#include "pair_lj_smooth_linear.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp
index 231832dc48..d2b0c20cd5 100644
--- a/src/pair_mie_cut.cpp
+++ b/src/pair_mie_cut.cpp
@@ -15,11 +15,11 @@
    Contributing author: Cassiano Aimoli (aimoli@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include "pair_mie_cut.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_mie_cut.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp
index dca1834c14..47102932db 100644
--- a/src/pair_morse.cpp
+++ b/src/pair_morse.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_morse.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_morse.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp
index 7602f7b925..f3d7423b04 100644
--- a/src/pair_soft.cpp
+++ b/src/pair_soft.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_soft.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_soft.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_table.cpp b/src/pair_table.cpp
index b1b6f45eda..63cda78c67 100644
--- a/src/pair_table.cpp
+++ b/src/pair_table.cpp
@@ -15,11 +15,11 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_table.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "pair_table.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp
index 226fb6e7d9..40b72136ff 100644
--- a/src/pair_ufm.cpp
+++ b/src/pair_ufm.cpp
@@ -17,11 +17,11 @@
             Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br
  ------------------------------------------------------------------------- */
 
+#include "pair_ufm.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_ufm.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp
index 913afbd5a1..4a2cf23952 100644
--- a/src/pair_yukawa.cpp
+++ b/src/pair_yukawa.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_yukawa.h"
 #include <cmath>
 #include <cstdlib>
-#include "pair_yukawa.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/pair_zbl.cpp b/src/pair_zbl.cpp
index 254a82ea64..b01c301785 100644
--- a/src/pair_zbl.cpp
+++ b/src/pair_zbl.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Stephen Foiles, Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_zbl.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_zbl.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_zero.cpp b/src/pair_zero.cpp
index 143808f598..2692710e20 100644
--- a/src/pair_zero.cpp
+++ b/src/pair_zero.cpp
@@ -15,11 +15,11 @@
    Contributing author: Carsten Svaneborg (SDU)
 ------------------------------------------------------------------------- */
 
+#include "pair_zero.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_zero.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/procmap.cpp b/src/procmap.cpp
index 08b60a26af..47afb76da9 100644
--- a/src/procmap.cpp
+++ b/src/procmap.cpp
@@ -15,8 +15,8 @@
    Contributing author (NUMA option) : Mike Brown (ORNL)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "procmap.h"
+#include <cstring>
 #include "universe.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/random_mars.cpp b/src/random_mars.cpp
index 464e640eab..9de5290d29 100644
--- a/src/random_mars.cpp
+++ b/src/random_mars.cpp
@@ -14,8 +14,8 @@
 // Marsaglia random number generator
 // see RANMAR in F James, Comp Phys Comm, 60, 329 (1990)
 
-#include <cmath>
 #include "random_mars.h"
+#include <cmath>
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/random_park.cpp b/src/random_park.cpp
index fc00939bd4..e12e8a3a10 100644
--- a/src/random_park.cpp
+++ b/src/random_park.cpp
@@ -13,8 +13,8 @@
 
 // Park/Miller RNG
 
-#include <cmath>
 #include "random_park.h"
+#include <cmath>
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/rcb.cpp b/src/rcb.cpp
index 83cdccdf80..b19beae3c5 100644
--- a/src/rcb.cpp
+++ b/src/rcb.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "rcb.h"
 #include <mpi.h>
 #include <cstring>
-#include "rcb.h"
 #include "irregular.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/read_data.cpp b/src/read_data.cpp
index e70a526c38..a50d41b498 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -15,13 +15,13 @@
 // due to OpenMPI bug which sets INT64_MAX via its mpi.h
 //   before lmptype.h can set flags to insure it is done correctly
 
+#include "read_data.h"
 #include "lmptype.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
 #include <cctype>
-#include "read_data.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 395f4c8edd..49f96db680 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -19,11 +19,11 @@
 // due to OpenMPI bug which sets INT64_MAX via its mpi.h
 //   before lmptype.h can set flags to insure it is done correctly
 
+#include "read_dump.h"
 #include "lmptype.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
-#include "read_dump.h"
 #include "reader.h"
 #include "style_reader.h"
 #include "atom.h"
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index 6e156da837..17b313bfa2 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "read_restart.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
 #include <dirent.h>
-#include "read_restart.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
diff --git a/src/reader.cpp b/src/reader.cpp
index cf344b37b3..a1fe51f662 100644
--- a/src/reader.cpp
+++ b/src/reader.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "reader.h"
 #include <cstdio>
 #include <cstring>
-#include "reader.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/reader_native.cpp b/src/reader_native.cpp
index 2c60ffdfd4..9e98a95759 100644
--- a/src/reader_native.cpp
+++ b/src/reader_native.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "reader_native.h"
 #include <cstring>
 #include <cstdlib>
-#include "reader_native.h"
 #include "atom.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp
index 37d30bd740..fa553dc30f 100644
--- a/src/reader_xyz.cpp
+++ b/src/reader_xyz.cpp
@@ -15,9 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "reader_xyz.h"
 #include <cstring>
 #include <cstdlib>
-#include "reader_xyz.h"
 #include "atom.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/region.cpp b/src/region.cpp
index 6b49a2819b..0c4bec16e0 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "region.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "region.h"
 #include "update.h"
 #include "domain.h"
 #include "lattice.h"
diff --git a/src/region_block.cpp b/src/region_block.cpp
index e55c481189..bc52fcd7cf 100644
--- a/src/region_block.cpp
+++ b/src/region_block.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "region_block.h"
 #include <cstdlib>
 #include <cstring>
-#include "region_block.h"
 #include "force.h"
 #include "domain.h"
 #include "math_extra.h"
diff --git a/src/region_cone.cpp b/src/region_cone.cpp
index 72f56a268f..345c9fa8e2 100644
--- a/src/region_cone.cpp
+++ b/src/region_cone.cpp
@@ -15,10 +15,10 @@
    Contributing author: Pim Schravendijk
 ------------------------------------------------------------------------- */
 
+#include "region_cone.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "region_cone.h"
 #include "domain.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp
index 7709c57aab..968453cf37 100644
--- a/src/region_cylinder.cpp
+++ b/src/region_cylinder.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "region_cylinder.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "region_cylinder.h"
 #include "update.h"
 #include "domain.h"
 #include "input.h"
diff --git a/src/region_deprecated.cpp b/src/region_deprecated.cpp
index 87225959fa..a2e4e88393 100644
--- a/src/region_deprecated.cpp
+++ b/src/region_deprecated.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "region_deprecated.h"
+#include <cstring>
 #include "comm.h"
 #include "error.h"
 
diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp
index 96d3bed16c..c6c11cf35c 100644
--- a/src/region_intersect.cpp
+++ b/src/region_intersect.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "region_intersect.h"
 #include <cstdlib>
 #include <cstring>
-#include "region_intersect.h"
 #include "domain.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/region_plane.cpp b/src/region_plane.cpp
index e67a2c85bd..950c0a4b53 100644
--- a/src/region_plane.cpp
+++ b/src/region_plane.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "region_plane.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "region_plane.h"
 #include "error.h"
 #include "force.h"
 
diff --git a/src/region_prism.cpp b/src/region_prism.cpp
index 22fc504c37..38fc23da21 100644
--- a/src/region_prism.cpp
+++ b/src/region_prism.cpp
@@ -15,10 +15,10 @@
    Contributing author: Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include "region_prism.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "region_prism.h"
 #include "domain.h"
 #include "force.h"
 #include "math_extra.h"
diff --git a/src/region_sphere.cpp b/src/region_sphere.cpp
index 8080ef5882..9c478960e3 100644
--- a/src/region_sphere.cpp
+++ b/src/region_sphere.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "region_sphere.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "region_sphere.h"
 #include "update.h"
 #include "input.h"
 #include "variable.h"
diff --git a/src/region_union.cpp b/src/region_union.cpp
index 33ac6fedd7..f4e30f5b94 100644
--- a/src/region_union.cpp
+++ b/src/region_union.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "region_union.h"
 #include <cstdlib>
 #include <cstring>
-#include "region_union.h"
 #include "domain.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/replicate.cpp b/src/replicate.cpp
index 3c8f4a8aee..6f8c94238a 100644
--- a/src/replicate.cpp
+++ b/src/replicate.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "replicate.h"
 #include <cstdlib>
 #include <cstring>
-#include "replicate.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "atom_vec_hybrid.h"
diff --git a/src/rerun.cpp b/src/rerun.cpp
index 063ea882c2..e75779ccc0 100644
--- a/src/rerun.cpp
+++ b/src/rerun.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "rerun.h"
 #include <cstdlib>
 #include <cstring>
-#include "rerun.h"
 #include "read_dump.h"
 #include "domain.h"
 #include "update.h"
diff --git a/src/reset_ids.cpp b/src/reset_ids.cpp
index b2cf7a9bbc..b68b7ca797 100644
--- a/src/reset_ids.cpp
+++ b/src/reset_ids.cpp
@@ -28,7 +28,7 @@ ResetIDs::ResetIDs(LAMMPS *lmp) : Pointers(lmp) {}
 
 /* ---------------------------------------------------------------------- */
 
-void ResetIDs::command(int narg, char **/*arg*/)
+void ResetIDs::command(int narg, char ** /* arg */)
 {
   if (domain->box_exist == 0)
     error->all(FLERR,"Reset_ids command before simulation box is defined");
diff --git a/src/respa.cpp b/src/respa.cpp
index 6fa9959d78..867662b3c2 100644
--- a/src/respa.cpp
+++ b/src/respa.cpp
@@ -15,9 +15,9 @@
    Contributing authors: Mark Stevens (SNL), Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "respa.h"
 #include <cstdlib>
 #include <cstring>
-#include "respa.h"
 #include "neighbor.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/run.cpp b/src/run.cpp
index beb71be52c..60861ad3b9 100644
--- a/src/run.cpp
+++ b/src/run.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "run.h"
 #include <cstdlib>
 #include <cstring>
-#include "run.h"
 #include "domain.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/set.cpp b/src/set.cpp
index 00b2d8a9b0..d34aa7753a 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "set.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "set.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/special.cpp b/src/special.cpp
index 903794c0f6..f8661e238c 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "special.h"
 #include <mpi.h>
 #include <cstdio>
-#include "special.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "force.h"
diff --git a/src/thermo.cpp b/src/thermo.cpp
index f4ab7b0779..d267ea260c 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -15,12 +15,12 @@
 // due to OpenMPI bug which sets INT64_MAX via its mpi.h
 //   before lmptype.h can set flags to insure it is done correctly
 
+#include "thermo.h"
 #include "lmptype.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "thermo.h"
 #include "atom.h"
 #include "update.h"
 #include "comm.h"
diff --git a/src/timer.cpp b/src/timer.cpp
index 65cb6ab5d8..0dad8fb756 100644
--- a/src/timer.cpp
+++ b/src/timer.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "timer.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
-#include "timer.h"
 #include "comm.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/universe.cpp b/src/universe.cpp
index f078590103..2a7117da51 100644
--- a/src/universe.cpp
+++ b/src/universe.cpp
@@ -11,12 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "universe.h"
 #include <mpi.h>
 #include <cctype>
 #include <cstdlib>
 #include <cstring>
 #include <cstdio>
-#include "universe.h"
 #include "version.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/update.cpp b/src/update.cpp
index f5e706e354..e83f4d9f72 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "update.h"
 #include <cstring>
 #include <cstdlib>
-#include "update.h"
 #include "integrate.h"
 #include "min.h"
 #include "style_integrate.h"
diff --git a/src/utils.cpp b/src/utils.cpp
index 8468b22d8c..ea2ab57f6f 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "utils.h"
 #include <mpi.h>
 #include <cstring>
-#include "utils.h"
 #include "lammps.h"
 #include "error.h"
 
diff --git a/src/variable.cpp b/src/variable.cpp
index 111fc75a9a..440fb07f95 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -11,13 +11,13 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "variable.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include <cctype>
 #include <unistd.h>
-#include "variable.h"
 #include "universe.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/velocity.cpp b/src/velocity.cpp
index 95d820cc22..1a03f71128 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -11,12 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "velocity.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "velocity.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/verlet.cpp b/src/verlet.cpp
index fcba248d5f..5ccef36259 100644
--- a/src/verlet.cpp
+++ b/src/verlet.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "verlet.h"
+#include <cstring>
 #include "neighbor.h"
 #include "domain.h"
 #include "comm.h"
diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp
index 9bf54b3c08..08ff964e7c 100644
--- a/src/write_coeff.cpp
+++ b/src/write_coeff.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "write_coeff.h"
 #include <cstring>
 #include <cstdlib>
 #include <unistd.h>
-#include "write_coeff.h"
 #include "pair.h"
 #include "bond.h"
 #include "angle.h"
diff --git a/src/write_data.cpp b/src/write_data.cpp
index decc92ea8c..b78e701d35 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "write_data.h"
 #include <mpi.h>
 #include <cstring>
-#include "write_data.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "group.h"
diff --git a/src/write_dump.cpp b/src/write_dump.cpp
index 072680a8a5..903f0e0cdd 100644
--- a/src/write_dump.cpp
+++ b/src/write_dump.cpp
@@ -15,8 +15,8 @@
    Contributing author:  Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "write_dump.h"
+#include <cstring>
 #include "style_dump.h"
 #include "dump.h"
 #include "dump_image.h"
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index e0e17cd292..5adb39067c 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "write_restart.h"
 #include <mpi.h>
 #include <cstring>
-#include "write_restart.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "atom_vec_hybrid.h"

From 5b3a15bd944b0dc6a3b49c0f8d088e6797cfc6db Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 3 Jul 2019 19:44:58 -0400
Subject: [PATCH 403/760] putting implementation header first in package folder
 sources

---
 src/ASPHERE/compute_erotate_asphere.cpp                   | 2 +-
 src/ASPHERE/compute_temp_asphere.cpp                      | 2 +-
 src/ASPHERE/fix_nh_asphere.cpp                            | 2 +-
 src/ASPHERE/fix_nph_asphere.cpp                           | 2 +-
 src/ASPHERE/fix_npt_asphere.cpp                           | 2 +-
 src/ASPHERE/fix_nve_asphere.cpp                           | 2 +-
 src/ASPHERE/fix_nve_asphere_noforce.cpp                   | 2 +-
 src/ASPHERE/fix_nve_line.cpp                              | 2 +-
 src/ASPHERE/fix_nve_tri.cpp                               | 2 +-
 src/ASPHERE/fix_nvt_asphere.cpp                           | 2 +-
 src/ASPHERE/pair_gayberne.cpp                             | 2 +-
 src/ASPHERE/pair_line_lj.cpp                              | 2 +-
 src/ASPHERE/pair_resquared.cpp                            | 2 +-
 src/ASPHERE/pair_tri_lj.cpp                               | 2 +-
 src/BODY/body_nparticle.cpp                               | 2 +-
 src/BODY/body_rounded_polygon.cpp                         | 2 +-
 src/BODY/body_rounded_polyhedron.cpp                      | 2 +-
 src/BODY/compute_body_local.cpp                           | 2 +-
 src/BODY/compute_temp_body.cpp                            | 2 +-
 src/BODY/fix_nh_body.cpp                                  | 2 +-
 src/BODY/fix_nph_body.cpp                                 | 2 +-
 src/BODY/fix_npt_body.cpp                                 | 2 +-
 src/BODY/fix_nve_body.cpp                                 | 2 +-
 src/BODY/fix_nvt_body.cpp                                 | 2 +-
 src/BODY/fix_wall_body_polygon.cpp                        | 2 +-
 src/BODY/fix_wall_body_polyhedron.cpp                     | 2 +-
 src/BODY/pair_body_nparticle.cpp                          | 2 +-
 src/BODY/pair_body_rounded_polygon.cpp                    | 2 +-
 src/BODY/pair_body_rounded_polyhedron.cpp                 | 2 +-
 src/CLASS2/angle_class2.cpp                               | 2 +-
 src/CLASS2/bond_class2.cpp                                | 2 +-
 src/CLASS2/dihedral_class2.cpp                            | 2 +-
 src/CLASS2/improper_class2.cpp                            | 2 +-
 src/CLASS2/pair_lj_class2.cpp                             | 2 +-
 src/CLASS2/pair_lj_class2_coul_cut.cpp                    | 2 +-
 src/CLASS2/pair_lj_class2_coul_long.cpp                   | 2 +-
 src/COLLOID/fix_wall_colloid.cpp                          | 2 +-
 src/COLLOID/pair_brownian.cpp                             | 2 +-
 src/COLLOID/pair_brownian_poly.cpp                        | 2 +-
 src/COLLOID/pair_colloid.cpp                              | 2 +-
 src/COLLOID/pair_lubricate.cpp                            | 2 +-
 src/COLLOID/pair_lubricateU.cpp                           | 2 +-
 src/COLLOID/pair_lubricateU_poly.cpp                      | 2 +-
 src/COLLOID/pair_lubricate_poly.cpp                       | 2 +-
 src/COLLOID/pair_yukawa_colloid.cpp                       | 2 +-
 src/CORESHELL/compute_temp_cs.cpp                         | 2 +-
 src/CORESHELL/pair_born_coul_dsf_cs.cpp                   | 2 +-
 src/CORESHELL/pair_born_coul_long_cs.cpp                  | 2 +-
 src/CORESHELL/pair_born_coul_wolf_cs.cpp                  | 2 +-
 src/CORESHELL/pair_buck_coul_long_cs.cpp                  | 2 +-
 src/CORESHELL/pair_coul_long_cs.cpp                       | 2 +-
 src/CORESHELL/pair_coul_wolf_cs.cpp                       | 3 +--
 src/CORESHELL/pair_lj_cut_coul_long_cs.cpp                | 2 +-
 src/DIPOLE/atom_vec_dipole.cpp                            | 2 +-
 src/DIPOLE/pair_lj_cut_dipole_cut.cpp                     | 2 +-
 src/DIPOLE/pair_lj_cut_dipole_long.cpp                    | 2 +-
 src/DIPOLE/pair_lj_long_dipole_long.cpp                   | 2 +-
 src/GPU/fix_gpu.cpp                                       | 2 +-
 src/GPU/pair_beck_gpu.cpp                                 | 2 +-
 src/GPU/pair_born_coul_long_cs_gpu.cpp                    | 2 +-
 src/GPU/pair_born_coul_long_gpu.cpp                       | 2 +-
 src/GPU/pair_born_coul_wolf_cs_gpu.cpp                    | 2 +-
 src/GPU/pair_born_coul_wolf_gpu.cpp                       | 2 +-
 src/GPU/pair_born_gpu.cpp                                 | 2 +-
 src/GPU/pair_buck_coul_cut_gpu.cpp                        | 2 +-
 src/GPU/pair_buck_coul_long_gpu.cpp                       | 2 +-
 src/GPU/pair_buck_gpu.cpp                                 | 2 +-
 src/GPU/pair_colloid_gpu.cpp                              | 2 +-
 src/GPU/pair_coul_cut_gpu.cpp                             | 2 +-
 src/GPU/pair_coul_debye_gpu.cpp                           | 2 +-
 src/GPU/pair_coul_dsf_gpu.cpp                             | 2 +-
 src/GPU/pair_coul_long_cs_gpu.cpp                         | 2 +-
 src/GPU/pair_coul_long_gpu.cpp                            | 2 +-
 src/GPU/pair_dpd_gpu.cpp                                  | 2 +-
 src/GPU/pair_dpd_tstat_gpu.cpp                            | 2 +-
 src/GPU/pair_eam_alloy_gpu.cpp                            | 2 +-
 src/GPU/pair_eam_fs_gpu.cpp                               | 2 +-
 src/GPU/pair_eam_gpu.cpp                                  | 2 +-
 src/GPU/pair_gauss_gpu.cpp                                | 2 +-
 src/GPU/pair_gayberne_gpu.cpp                             | 2 +-
 src/GPU/pair_lj96_cut_gpu.cpp                             | 2 +-
 src/GPU/pair_lj_charmm_coul_long_gpu.cpp                  | 2 +-
 src/GPU/pair_lj_class2_coul_long_gpu.cpp                  | 2 +-
 src/GPU/pair_lj_class2_gpu.cpp                            | 2 +-
 src/GPU/pair_lj_cubic_gpu.cpp                             | 2 +-
 src/GPU/pair_lj_cut_coul_cut_gpu.cpp                      | 2 +-
 src/GPU/pair_lj_cut_coul_debye_gpu.cpp                    | 2 +-
 src/GPU/pair_lj_cut_coul_dsf_gpu.cpp                      | 2 +-
 src/GPU/pair_lj_cut_coul_long_gpu.cpp                     | 2 +-
 src/GPU/pair_lj_cut_coul_msm_gpu.cpp                      | 2 +-
 src/GPU/pair_lj_cut_dipole_cut_gpu.cpp                    | 2 +-
 src/GPU/pair_lj_cut_dipole_long_gpu.cpp                   | 2 +-
 src/GPU/pair_lj_cut_gpu.cpp                               | 2 +-
 src/GPU/pair_lj_expand_coul_long_gpu.cpp                  | 2 +-
 src/GPU/pair_lj_expand_gpu.cpp                            | 2 +-
 src/GPU/pair_lj_gromacs_gpu.cpp                           | 2 +-
 src/GPU/pair_lj_sdk_coul_long_gpu.cpp                     | 2 +-
 src/GPU/pair_lj_sdk_gpu.cpp                               | 2 +-
 src/GPU/pair_lj_sf_dipole_sf_gpu.cpp                      | 2 +-
 src/GPU/pair_mie_cut_gpu.cpp                              | 2 +-
 src/GPU/pair_morse_gpu.cpp                                | 2 +-
 src/GPU/pair_resquared_gpu.cpp                            | 2 +-
 src/GPU/pair_soft_gpu.cpp                                 | 2 +-
 src/GPU/pair_sw_gpu.cpp                                   | 2 +-
 src/GPU/pair_table_gpu.cpp                                | 2 +-
 src/GPU/pair_tersoff_gpu.cpp                              | 2 +-
 src/GPU/pair_tersoff_mod_gpu.cpp                          | 2 +-
 src/GPU/pair_tersoff_zbl_gpu.cpp                          | 2 +-
 src/GPU/pair_ufm_gpu.cpp                                  | 2 +-
 src/GPU/pair_vashishta_gpu.cpp                            | 3 ++-
 src/GPU/pair_yukawa_colloid_gpu.cpp                       | 2 +-
 src/GPU/pair_yukawa_gpu.cpp                               | 2 +-
 src/GPU/pair_zbl_gpu.cpp                                  | 2 +-
 src/GPU/pppm_gpu.cpp                                      | 2 +-
 src/GRANULAR/fix_freeze.cpp                               | 2 +-
 src/GRANULAR/fix_pour.cpp                                 | 2 +-
 src/GRANULAR/fix_wall_gran.cpp                            | 2 +-
 src/GRANULAR/fix_wall_gran_region.cpp                     | 2 +-
 src/GRANULAR/pair_gran_hertz_history.cpp                  | 2 +-
 src/GRANULAR/pair_gran_hooke.cpp                          | 2 +-
 src/GRANULAR/pair_gran_hooke_history.cpp                  | 2 +-
 src/GRANULAR/pair_granular.cpp                            | 2 +-
 src/KIM/kim_query.cpp                                     | 2 +-
 src/KIM/pair_kim.cpp                                      | 4 +---
 src/KOKKOS/angle_charmm_kokkos.cpp                        | 2 +-
 src/KOKKOS/angle_class2_kokkos.cpp                        | 2 +-
 src/KOKKOS/angle_cosine_kokkos.cpp                        | 2 +-
 src/KOKKOS/angle_harmonic_kokkos.cpp                      | 2 +-
 src/KOKKOS/atom_kokkos.cpp                                | 2 +-
 src/KOKKOS/atom_vec_angle_kokkos.cpp                      | 2 +-
 src/KOKKOS/atom_vec_atomic_kokkos.cpp                     | 2 +-
 src/KOKKOS/atom_vec_bond_kokkos.cpp                       | 2 +-
 src/KOKKOS/atom_vec_charge_kokkos.cpp                     | 2 +-
 src/KOKKOS/atom_vec_dpd_kokkos.cpp                        | 2 +-
 src/KOKKOS/atom_vec_full_kokkos.cpp                       | 2 +-
 src/KOKKOS/atom_vec_hybrid_kokkos.cpp                     | 2 +-
 src/KOKKOS/atom_vec_molecular_kokkos.cpp                  | 2 +-
 src/KOKKOS/atom_vec_sphere_kokkos.cpp                     | 2 +-
 src/KOKKOS/bond_class2_kokkos.cpp                         | 2 +-
 src/KOKKOS/bond_fene_kokkos.cpp                           | 2 +-
 src/KOKKOS/bond_harmonic_kokkos.cpp                       | 2 +-
 src/KOKKOS/comm_tiled_kokkos.cpp                          | 2 +-
 src/KOKKOS/compute_temp_kokkos.cpp                        | 2 +-
 src/KOKKOS/dihedral_charmm_kokkos.cpp                     | 2 +-
 src/KOKKOS/dihedral_class2_kokkos.cpp                     | 2 +-
 src/KOKKOS/dihedral_opls_kokkos.cpp                       | 2 +-
 src/KOKKOS/fix_deform_kokkos.cpp                          | 2 +-
 src/KOKKOS/fix_dpd_energy_kokkos.cpp                      | 2 +-
 src/KOKKOS/fix_enforce2d_kokkos.cpp                       | 2 +-
 src/KOKKOS/fix_eos_table_rx_kokkos.cpp                    | 2 +-
 src/KOKKOS/fix_langevin_kokkos.cpp                        | 2 +-
 src/KOKKOS/fix_momentum_kokkos.cpp                        | 2 +-
 src/KOKKOS/fix_nh_kokkos.cpp                              | 2 +-
 src/KOKKOS/fix_nph_kokkos.cpp                             | 2 +-
 src/KOKKOS/fix_npt_kokkos.cpp                             | 2 +-
 src/KOKKOS/fix_nve_kokkos.cpp                             | 2 +-
 src/KOKKOS/fix_nvt_kokkos.cpp                             | 2 +-
 src/KOKKOS/fix_property_atom_kokkos.cpp                   | 2 +-
 src/KOKKOS/fix_qeq_reax_kokkos.cpp                        | 2 +-
 src/KOKKOS/fix_reaxc_bonds_kokkos.cpp                     | 2 +-
 src/KOKKOS/fix_reaxc_species_kokkos.cpp                   | 2 +-
 src/KOKKOS/fix_rx_kokkos.cpp                              | 2 +-
 src/KOKKOS/fix_setforce_kokkos.cpp                        | 2 +-
 src/KOKKOS/fix_shardlow_kokkos.cpp                        | 2 +-
 src/KOKKOS/fix_wall_lj93_kokkos.cpp                       | 2 +-
 src/KOKKOS/fix_wall_reflect_kokkos.cpp                    | 2 +-
 src/KOKKOS/gridcomm_kokkos.cpp                            | 2 +-
 src/KOKKOS/improper_class2_kokkos.cpp                     | 2 +-
 src/KOKKOS/improper_harmonic_kokkos.cpp                   | 2 +-
 src/KOKKOS/kokkos.cpp                                     | 2 +-
 src/KOKKOS/math_special_kokkos.cpp                        | 2 +-
 src/KOKKOS/pair_buck_coul_cut_kokkos.cpp                  | 2 +-
 src/KOKKOS/pair_buck_coul_long_kokkos.cpp                 | 2 +-
 src/KOKKOS/pair_buck_kokkos.cpp                           | 2 +-
 src/KOKKOS/pair_coul_cut_kokkos.cpp                       | 2 +-
 src/KOKKOS/pair_coul_debye_kokkos.cpp                     | 2 +-
 src/KOKKOS/pair_coul_dsf_kokkos.cpp                       | 2 +-
 src/KOKKOS/pair_coul_long_kokkos.cpp                      | 2 +-
 src/KOKKOS/pair_coul_wolf_kokkos.cpp                      | 2 +-
 src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp                 | 3 +--
 src/KOKKOS/pair_eam_alloy_kokkos.cpp                      | 2 +-
 src/KOKKOS/pair_eam_fs_kokkos.cpp                         | 2 +-
 src/KOKKOS/pair_eam_kokkos.cpp                            | 2 +-
 src/KOKKOS/pair_exp6_rx_kokkos.cpp                        | 2 +-
 src/KOKKOS/pair_hybrid_kokkos.cpp                         | 2 +-
 src/KOKKOS/pair_hybrid_overlay_kokkos.cpp                 | 2 +-
 src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp | 2 +-
 src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp          | 2 +-
 src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp            | 2 +-
 src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp             | 2 +-
 src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp            | 2 +-
 src/KOKKOS/pair_lj_class2_kokkos.cpp                      | 2 +-
 src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp                | 2 +-
 src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp              | 2 +-
 src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp                | 2 +-
 src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp               | 2 +-
 src/KOKKOS/pair_lj_cut_kokkos.cpp                         | 2 +-
 src/KOKKOS/pair_lj_expand_kokkos.cpp                      | 2 +-
 src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp        | 2 +-
 src/KOKKOS/pair_lj_gromacs_kokkos.cpp                     | 2 +-
 src/KOKKOS/pair_lj_sdk_kokkos.cpp                         | 2 +-
 src/KOKKOS/pair_morse_kokkos.cpp                          | 2 +-
 src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp                  | 4 ++--
 src/KOKKOS/pair_reaxc_kokkos.cpp                          | 2 +-
 src/KOKKOS/pair_sw_kokkos.cpp                             | 2 +-
 src/KOKKOS/pair_table_kokkos.cpp                          | 2 +-
 src/KOKKOS/pair_table_rx_kokkos.cpp                       | 2 +-
 src/KOKKOS/pair_tersoff_kokkos.cpp                        | 2 +-
 src/KOKKOS/pair_tersoff_mod_kokkos.cpp                    | 2 +-
 src/KOKKOS/pair_tersoff_zbl_kokkos.cpp                    | 2 +-
 src/KOKKOS/pair_vashishta_kokkos.cpp                      | 2 +-
 src/KOKKOS/pair_yukawa_kokkos.cpp                         | 3 ++-
 src/KOKKOS/pair_zbl_kokkos.cpp                            | 2 +-
 src/KOKKOS/pppm_kokkos.cpp                                | 2 +-
 src/KOKKOS/rand_pool_wrap_kokkos.cpp                      | 2 +-
 src/KOKKOS/region_block_kokkos.cpp                        | 2 +-
 src/KOKKOS/verlet_kokkos.cpp                              | 2 +-
 src/KSPACE/ewald.cpp                                      | 2 +-
 src/KSPACE/ewald_dipole.cpp                               | 2 +-
 src/KSPACE/ewald_dipole_spin.cpp                          | 2 +-
 src/KSPACE/ewald_disp.cpp                                 | 2 +-
 src/KSPACE/fft3d.cpp                                      | 2 +-
 src/KSPACE/fft3d_wrap.cpp                                 | 2 +-
 src/KSPACE/fix_tune_kspace.cpp                            | 2 +-
 src/KSPACE/gridcomm.cpp                                   | 2 +-
 src/KSPACE/msm.cpp                                        | 2 +-
 src/KSPACE/msm_cg.cpp                                     | 2 +-
 src/KSPACE/pair_born_coul_long.cpp                        | 2 +-
 src/KSPACE/pair_born_coul_msm.cpp                         | 2 +-
 src/KSPACE/pair_buck_coul_long.cpp                        | 2 +-
 src/KSPACE/pair_buck_coul_msm.cpp                         | 2 +-
 src/KSPACE/pair_buck_long_coul_long.cpp                   | 2 +-
 src/KSPACE/pair_coul_long.cpp                             | 2 +-
 src/KSPACE/pair_coul_msm.cpp                              | 2 +-
 src/KSPACE/pair_lj_charmm_coul_long.cpp                   | 2 +-
 src/KSPACE/pair_lj_charmm_coul_msm.cpp                    | 2 +-
 src/KSPACE/pair_lj_charmmfsw_coul_long.cpp                | 2 +-
 src/KSPACE/pair_lj_cut_coul_long.cpp                      | 2 +-
 src/KSPACE/pair_lj_cut_coul_msm.cpp                       | 2 +-
 src/KSPACE/pair_lj_cut_tip4p_long.cpp                     | 2 +-
 src/KSPACE/pair_lj_long_coul_long.cpp                     | 2 +-
 src/KSPACE/pair_lj_long_tip4p_long.cpp                    | 2 +-
 src/KSPACE/pair_tip4p_long.cpp                            | 2 +-
 src/KSPACE/pppm.cpp                                       | 2 +-
 src/KSPACE/pppm_cg.cpp                                    | 4 +---
 src/KSPACE/pppm_dipole.cpp                                | 2 +-
 src/KSPACE/pppm_dipole_spin.cpp                           | 2 +-
 src/KSPACE/pppm_disp.cpp                                  | 2 +-
 src/KSPACE/pppm_disp_tip4p.cpp                            | 2 +-
 src/KSPACE/pppm_stagger.cpp                               | 2 +-
 src/KSPACE/pppm_tip4p.cpp                                 | 2 +-
 src/KSPACE/remap.cpp                                      | 2 +-
 src/KSPACE/remap_wrap.cpp                                 | 2 +-
 253 files changed, 256 insertions(+), 260 deletions(-)

diff --git a/src/ASPHERE/compute_erotate_asphere.cpp b/src/ASPHERE/compute_erotate_asphere.cpp
index afec2a9b28..665506acdf 100644
--- a/src/ASPHERE/compute_erotate_asphere.cpp
+++ b/src/ASPHERE/compute_erotate_asphere.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_erotate_asphere.h"
+#include <mpi.h>
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp
index 011d8cae80..32773b2925 100644
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@@ -15,9 +15,9 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "compute_temp_asphere.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_temp_asphere.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/ASPHERE/fix_nh_asphere.cpp b/src/ASPHERE/fix_nh_asphere.cpp
index 828c064a52..9e8e9d73d9 100644
--- a/src/ASPHERE/fix_nh_asphere.cpp
+++ b/src/ASPHERE/fix_nh_asphere.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_nh_asphere.h"
 #include <cstring>
 #include <cstdlib>
 #include <cmath>
 #include "math_extra.h"
-#include "fix_nh_asphere.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
 #include "group.h"
diff --git a/src/ASPHERE/fix_nph_asphere.cpp b/src/ASPHERE/fix_nph_asphere.cpp
index 5f201a8463..70880701ca 100644
--- a/src/ASPHERE/fix_nph_asphere.cpp
+++ b/src/ASPHERE/fix_nph_asphere.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nph_asphere.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/ASPHERE/fix_npt_asphere.cpp b/src/ASPHERE/fix_npt_asphere.cpp
index 5d52891169..26d4fff81d 100644
--- a/src/ASPHERE/fix_npt_asphere.cpp
+++ b/src/ASPHERE/fix_npt_asphere.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_npt_asphere.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/ASPHERE/fix_nve_asphere.cpp b/src/ASPHERE/fix_nve_asphere.cpp
index 61e3c35293..05219e442f 100644
--- a/src/ASPHERE/fix_nve_asphere.cpp
+++ b/src/ASPHERE/fix_nve_asphere.cpp
@@ -15,10 +15,10 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_nve_asphere.h"
 #include <cmath>
 #include <cstdio>
 #include <cstring>
-#include "fix_nve_asphere.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/ASPHERE/fix_nve_asphere_noforce.cpp b/src/ASPHERE/fix_nve_asphere_noforce.cpp
index 9cc430592a..015cc8cfb6 100644
--- a/src/ASPHERE/fix_nve_asphere_noforce.cpp
+++ b/src/ASPHERE/fix_nve_asphere_noforce.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_nve_asphere_noforce.h"
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
-#include "fix_nve_asphere_noforce.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/ASPHERE/fix_nve_line.cpp b/src/ASPHERE/fix_nve_line.cpp
index 51a502df89..57335f22e0 100644
--- a/src/ASPHERE/fix_nve_line.cpp
+++ b/src/ASPHERE/fix_nve_line.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_nve_line.h"
 #include <cmath>
 #include <cstdio>
 #include <cstring>
-#include "fix_nve_line.h"
 #include "atom.h"
 #include "atom_vec_line.h"
 #include "domain.h"
diff --git a/src/ASPHERE/fix_nve_tri.cpp b/src/ASPHERE/fix_nve_tri.cpp
index fb9bf64c58..b1f7667d06 100644
--- a/src/ASPHERE/fix_nve_tri.cpp
+++ b/src/ASPHERE/fix_nve_tri.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_nve_tri.h"
 #include <cmath>
 #include <cstdio>
 #include <cstring>
-#include "fix_nve_tri.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_tri.h"
diff --git a/src/ASPHERE/fix_nvt_asphere.cpp b/src/ASPHERE/fix_nvt_asphere.cpp
index 5ef91923eb..597fb03514 100644
--- a/src/ASPHERE/fix_nvt_asphere.cpp
+++ b/src/ASPHERE/fix_nvt_asphere.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nvt_asphere.h"
+#include <cstring>
 #include "group.h"
 #include "modify.h"
 #include "error.h"
diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp
index 3d4ed3f183..7dbf11c5ea 100644
--- a/src/ASPHERE/pair_gayberne.cpp
+++ b/src/ASPHERE/pair_gayberne.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_gayberne.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_gayberne.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp
index 4873b44dc4..0cb603c4fa 100644
--- a/src/ASPHERE/pair_line_lj.cpp
+++ b/src/ASPHERE/pair_line_lj.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_line_lj.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_line_lj.h"
 #include "atom.h"
 #include "atom_vec_line.h"
 #include "force.h"
diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp
index b100a5f184..ba73c5ba0c 100644
--- a/src/ASPHERE/pair_resquared.cpp
+++ b/src/ASPHERE/pair_resquared.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_resquared.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_resquared.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp
index cefd73f976..3dde2a4f44 100644
--- a/src/ASPHERE/pair_tri_lj.cpp
+++ b/src/ASPHERE/pair_tri_lj.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_tri_lj.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_tri_lj.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_tri.h"
diff --git a/src/BODY/body_nparticle.cpp b/src/BODY/body_nparticle.cpp
index b2d9dbaca3..353ce5550c 100644
--- a/src/BODY/body_nparticle.cpp
+++ b/src/BODY/body_nparticle.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "body_nparticle.h"
 #include <cstring>
 #include <cstdlib>
-#include "body_nparticle.h"
 #include "my_pool_chunk.h"
 #include "math_extra.h"
 #include "atom_vec_body.h"
diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp
index 6e1e49319e..21f1d7e221 100644
--- a/src/BODY/body_rounded_polygon.cpp
+++ b/src/BODY/body_rounded_polygon.cpp
@@ -15,9 +15,9 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include "body_rounded_polygon.h"
 #include <cstring>
 #include <cstdlib>
-#include "body_rounded_polygon.h"
 #include "my_pool_chunk.h"
 #include "atom_vec_body.h"
 #include "atom.h"
diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp
index 4b5208c397..15e1871e02 100644
--- a/src/BODY/body_rounded_polyhedron.cpp
+++ b/src/BODY/body_rounded_polyhedron.cpp
@@ -15,9 +15,9 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include "body_rounded_polyhedron.h"
 #include <cstring>
 #include <cstdlib>
-#include "body_rounded_polyhedron.h"
 #include "my_pool_chunk.h"
 #include "atom_vec_body.h"
 #include "atom.h"
diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp
index 20f7d76708..f58b66c2ca 100644
--- a/src/BODY/compute_body_local.cpp
+++ b/src/BODY/compute_body_local.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_body_local.h"
 #include <cmath>
 #include <cstring>
-#include "compute_body_local.h"
 #include "atom.h"
 #include "atom_vec_body.h"
 #include "body.h"
diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp
index 5446fb6d64..7beca36df8 100644
--- a/src/BODY/compute_temp_body.cpp
+++ b/src/BODY/compute_temp_body.cpp
@@ -16,9 +16,9 @@
    based on ComputeTempAsphere
 ------------------------------------------------------------------------- */
 
+#include "compute_temp_body.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_temp_body.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_body.h"
diff --git a/src/BODY/fix_nh_body.cpp b/src/BODY/fix_nh_body.cpp
index 9739842419..6064f1f9de 100644
--- a/src/BODY/fix_nh_body.cpp
+++ b/src/BODY/fix_nh_body.cpp
@@ -16,11 +16,11 @@
    based on FixNHAsphere
 ------------------------------------------------------------------------- */
 
+#include "fix_nh_body.h"
 #include <cstring>
 #include <cstdlib>
 #include <cmath>
 #include "math_extra.h"
-#include "fix_nh_body.h"
 #include "atom.h"
 #include "atom_vec_body.h"
 #include "group.h"
diff --git a/src/BODY/fix_nph_body.cpp b/src/BODY/fix_nph_body.cpp
index e647488bce..a65c951c96 100644
--- a/src/BODY/fix_nph_body.cpp
+++ b/src/BODY/fix_nph_body.cpp
@@ -15,8 +15,8 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nph_body.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/BODY/fix_npt_body.cpp b/src/BODY/fix_npt_body.cpp
index 3c30e9e4e9..7e8097486e 100644
--- a/src/BODY/fix_npt_body.cpp
+++ b/src/BODY/fix_npt_body.cpp
@@ -15,8 +15,8 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_npt_body.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/BODY/fix_nve_body.cpp b/src/BODY/fix_nve_body.cpp
index 0c74facf34..3f3bd41cbc 100644
--- a/src/BODY/fix_nve_body.cpp
+++ b/src/BODY/fix_nve_body.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_nve_body.h"
 #include <cmath>
 #include <cstdio>
 #include <cstring>
-#include "fix_nve_body.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_body.h"
diff --git a/src/BODY/fix_nvt_body.cpp b/src/BODY/fix_nvt_body.cpp
index 273b5e7fff..efb05143a1 100644
--- a/src/BODY/fix_nvt_body.cpp
+++ b/src/BODY/fix_nvt_body.cpp
@@ -15,8 +15,8 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nvt_body.h"
+#include <cstring>
 #include "group.h"
 #include "modify.h"
 #include "error.h"
diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp
index 221937461b..8f27a094cb 100644
--- a/src/BODY/fix_wall_body_polygon.cpp
+++ b/src/BODY/fix_wall_body_polygon.cpp
@@ -15,10 +15,10 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include "fix_wall_body_polygon.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "fix_wall_body_polygon.h"
 #include "atom.h"
 #include "atom_vec_body.h"
 #include "body_rounded_polygon.h"
diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp
index 24a9e51dad..37b542803f 100644
--- a/src/BODY/fix_wall_body_polyhedron.cpp
+++ b/src/BODY/fix_wall_body_polyhedron.cpp
@@ -15,10 +15,10 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include "fix_wall_body_polyhedron.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "fix_wall_body_polyhedron.h"
 #include "atom.h"
 #include "atom_vec_body.h"
 #include "body_rounded_polyhedron.h"
diff --git a/src/BODY/pair_body_nparticle.cpp b/src/BODY/pair_body_nparticle.cpp
index f2eb2aa520..96a7af6255 100644
--- a/src/BODY/pair_body_nparticle.cpp
+++ b/src/BODY/pair_body_nparticle.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_body_nparticle.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_body_nparticle.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_body.h"
diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp
index 69495ea57f..c818b5a2e6 100644
--- a/src/BODY/pair_body_rounded_polygon.cpp
+++ b/src/BODY/pair_body_rounded_polygon.cpp
@@ -18,11 +18,11 @@
          the contact history for friction forces.
 ------------------------------------------------------------------------- */
 
+#include "pair_body_rounded_polygon.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_body_rounded_polygon.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_body.h"
diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp
index 60f6df3582..75caab88bd 100644
--- a/src/BODY/pair_body_rounded_polyhedron.cpp
+++ b/src/BODY/pair_body_rounded_polyhedron.cpp
@@ -20,11 +20,11 @@
          the contact history for friction forces.
 ------------------------------------------------------------------------- */
 
+#include "pair_body_rounded_polyhedron.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_body_rounded_polyhedron.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_body.h"
diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp
index d550767e5e..340152abd4 100644
--- a/src/CLASS2/angle_class2.cpp
+++ b/src/CLASS2/angle_class2.cpp
@@ -15,10 +15,10 @@
    Contributing author: Eric Simon (Cray)
 ------------------------------------------------------------------------- */
 
+#include "angle_class2.h"
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
-#include "angle_class2.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp
index 26c4e63a4d..945555f772 100644
--- a/src/CLASS2/bond_class2.cpp
+++ b/src/CLASS2/bond_class2.cpp
@@ -15,9 +15,9 @@
    Contributing author: Eric Simon (Cray)
 ------------------------------------------------------------------------- */
 
+#include "bond_class2.h"
 #include <cmath>
 #include <cstdlib>
-#include "bond_class2.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/CLASS2/dihedral_class2.cpp b/src/CLASS2/dihedral_class2.cpp
index c471b1f353..c36d976525 100644
--- a/src/CLASS2/dihedral_class2.cpp
+++ b/src/CLASS2/dihedral_class2.cpp
@@ -15,10 +15,10 @@
    Contributing author: Eric Simon (Cray)
 ------------------------------------------------------------------------- */
 
+#include "dihedral_class2.h"
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
-#include "dihedral_class2.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "update.h"
diff --git a/src/CLASS2/improper_class2.cpp b/src/CLASS2/improper_class2.cpp
index ccb81aebd9..aff37df318 100644
--- a/src/CLASS2/improper_class2.cpp
+++ b/src/CLASS2/improper_class2.cpp
@@ -15,10 +15,10 @@
    Contributing author: Eric Simon (Cray)
 ------------------------------------------------------------------------- */
 
+#include "improper_class2.h"
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
-#include "improper_class2.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "update.h"
diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp
index 60b988926a..9a67fafecb 100644
--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@@ -9,11 +9,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_class2.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_class2.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp
index 8dc038b8fc..24620611c6 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_class2_coul_cut.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_class2_coul_cut.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index c92c7b78f1..cd11294327 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_class2_coul_long.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_class2_coul_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/COLLOID/fix_wall_colloid.cpp b/src/COLLOID/fix_wall_colloid.cpp
index 095d01eef3..f2e895c4f3 100644
--- a/src/COLLOID/fix_wall_colloid.cpp
+++ b/src/COLLOID/fix_wall_colloid.cpp
@@ -15,9 +15,9 @@
    Contributing authors: Jeremy Lechman (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_wall_colloid.h"
 #include <cmath>
 #include <cstring>
-#include "fix_wall_colloid.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "update.h"
diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp
index aefa96b1fb..f9185264e0 100644
--- a/src/COLLOID/pair_brownian.cpp
+++ b/src/COLLOID/pair_brownian.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Amit Kumar and Michael Bybee (UIUC)
 ------------------------------------------------------------------------- */
 
+#include "pair_brownian.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_brownian.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp
index 389ae084b7..250dcef1fd 100644
--- a/src/COLLOID/pair_brownian_poly.cpp
+++ b/src/COLLOID/pair_brownian_poly.cpp
@@ -16,11 +16,11 @@
                          Dave Heine (Corning), polydispersity
 ------------------------------------------------------------------------- */
 
+#include "pair_brownian_poly.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_brownian_poly.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/COLLOID/pair_colloid.cpp b/src/COLLOID/pair_colloid.cpp
index 04c35a7c00..306cdfebdf 100644
--- a/src/COLLOID/pair_colloid.cpp
+++ b/src/COLLOID/pair_colloid.cpp
@@ -15,11 +15,11 @@
    Contributing author: Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_colloid.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_colloid.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp
index 4e629bd442..ee55c6cbf5 100644
--- a/src/COLLOID/pair_lubricate.cpp
+++ b/src/COLLOID/pair_lubricate.cpp
@@ -16,11 +16,11 @@
                          Amit Kumar and Michael Bybee (UIUC)
 ------------------------------------------------------------------------- */
 
+#include "pair_lubricate.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lubricate.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/COLLOID/pair_lubricateU.cpp b/src/COLLOID/pair_lubricateU.cpp
index 3ea3d4fe4a..be589167c9 100644
--- a/src/COLLOID/pair_lubricateU.cpp
+++ b/src/COLLOID/pair_lubricateU.cpp
@@ -15,12 +15,12 @@
    Contributing authors: Amit Kumar and Michael Bybee (UIUC)
 ------------------------------------------------------------------------- */
 
+#include "pair_lubricateU.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lubricateU.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/COLLOID/pair_lubricateU_poly.cpp b/src/COLLOID/pair_lubricateU_poly.cpp
index 4fec95dcd8..ebcf939cff 100644
--- a/src/COLLOID/pair_lubricateU_poly.cpp
+++ b/src/COLLOID/pair_lubricateU_poly.cpp
@@ -17,12 +17,12 @@
                          Dave Heine (Corning), polydispersity
 ------------------------------------------------------------------------- */
 
+#include "pair_lubricateU_poly.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lubricateU_poly.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/COLLOID/pair_lubricate_poly.cpp b/src/COLLOID/pair_lubricate_poly.cpp
index ffbe7fce3c..f1bfa0c695 100644
--- a/src/COLLOID/pair_lubricate_poly.cpp
+++ b/src/COLLOID/pair_lubricate_poly.cpp
@@ -17,11 +17,11 @@
                          Dave Heine (Corning), polydispersity
 ------------------------------------------------------------------------- */
 
+#include "pair_lubricate_poly.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lubricate_poly.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/COLLOID/pair_yukawa_colloid.cpp b/src/COLLOID/pair_yukawa_colloid.cpp
index ab7d088508..98d0586925 100644
--- a/src/COLLOID/pair_yukawa_colloid.cpp
+++ b/src/COLLOID/pair_yukawa_colloid.cpp
@@ -15,9 +15,9 @@
    Contributing authors: Randy Schunk (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "pair_yukawa_colloid.h"
 #include <cmath>
 #include <cstdlib>
-#include "pair_yukawa_colloid.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "force.h"
diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
index 03ebfa154d..4217fe3410 100644
--- a/src/CORESHELL/compute_temp_cs.cpp
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -16,11 +16,11 @@
                         (hendrik.heenen at mytum.com)
 ------------------------------------------------------------------------- */
 
+#include "compute_temp_cs.h"
 #include <mpi.h>
 #include <cstdlib>
 #include <cstring>
 #include <cmath>
-#include "compute_temp_cs.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.cpp b/src/CORESHELL/pair_born_coul_dsf_cs.cpp
index f4d7447ade..cd932e560b 100644
--- a/src/CORESHELL/pair_born_coul_dsf_cs.cpp
+++ b/src/CORESHELL/pair_born_coul_dsf_cs.cpp
@@ -16,11 +16,11 @@
    References: Fennell and Gezelter, JCP 124, 234104 (2006)
 ------------------------------------------------------------------------- */
 
+#include "pair_born_coul_dsf_cs.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_born_coul_dsf_cs.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/CORESHELL/pair_born_coul_long_cs.cpp b/src/CORESHELL/pair_born_coul_long_cs.cpp
index a19f8c34a8..2ef7fdb273 100644
--- a/src/CORESHELL/pair_born_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_born_coul_long_cs.cpp
@@ -15,11 +15,11 @@
    Contributing author: Hendrik Heenen (hendrik.heenen@mytum.de)
 ------------------------------------------------------------------------- */
 
+#include "pair_born_coul_long_cs.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_born_coul_long_cs.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.cpp b/src/CORESHELL/pair_born_coul_wolf_cs.cpp
index 7b52c28664..c0374e2ddb 100644
--- a/src/CORESHELL/pair_born_coul_wolf_cs.cpp
+++ b/src/CORESHELL/pair_born_coul_wolf_cs.cpp
@@ -12,11 +12,11 @@
 ------------------------------------------------------------------------- */
 
 
+#include "pair_born_coul_wolf_cs.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_born_coul_wolf_cs.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/CORESHELL/pair_buck_coul_long_cs.cpp b/src/CORESHELL/pair_buck_coul_long_cs.cpp
index 8df91f39a3..6c897622fa 100644
--- a/src/CORESHELL/pair_buck_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_buck_coul_long_cs.cpp
@@ -15,11 +15,11 @@
    Contributing author: Hendrik Heenen (hendrik.heenen@mytum.de)
 ------------------------------------------------------------------------- */
 
+#include "pair_buck_coul_long_cs.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_buck_coul_long_cs.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/CORESHELL/pair_coul_long_cs.cpp b/src/CORESHELL/pair_coul_long_cs.cpp
index c8c8387d6d..6094ae072a 100644
--- a/src/CORESHELL/pair_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_coul_long_cs.cpp
@@ -15,11 +15,11 @@
    Contributing author: Hendrik Heenen (hendrik.heenen@mytum.de)
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_long_cs.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_long_cs.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/CORESHELL/pair_coul_wolf_cs.cpp b/src/CORESHELL/pair_coul_wolf_cs.cpp
index 36e037bfc8..40ade7bfe4 100644
--- a/src/CORESHELL/pair_coul_wolf_cs.cpp
+++ b/src/CORESHELL/pair_coul_wolf_cs.cpp
@@ -11,12 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-
+#include "pair_coul_wolf_cs.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_wolf_cs.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
index 56c75f0f5d..3f20377cf1 100644
--- a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
@@ -15,11 +15,11 @@
    Contributing author: Hendrik Heenen (hendrik.heenen@mytum.de)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_long_cs.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_coul_long_cs.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp
index c304ae3bc6..67e5aa9e70 100644
--- a/src/DIPOLE/atom_vec_dipole.cpp
+++ b/src/DIPOLE/atom_vec_dipole.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_dipole.h"
 #include <cmath>
 #include <cstdlib>
-#include "atom_vec_dipole.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
index 18b78c55e0..44708edec9 100644
--- a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
+++ b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_dipole_cut.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_dipole_cut.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.cpp b/src/DIPOLE/pair_lj_cut_dipole_long.cpp
index 42446a3777..071dbaeb02 100644
--- a/src/DIPOLE/pair_lj_cut_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_cut_dipole_long.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_dipole_long.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_dipole_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp
index fbdc47a15b..1391cc1a1a 100644
--- a/src/DIPOLE/pair_lj_long_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp
@@ -15,13 +15,13 @@
    Contributing author: Pieter J. in 't Veld and Stan Moore (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_long_dipole_long.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "math_const.h"
 #include "math_vector.h"
-#include "pair_lj_long_dipole_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index f0558e6a02..d4397503dc 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_gpu.h"
 #include <cstring>
 #include <cstdlib>
-#include "fix_gpu.h"
 #include "atom.h"
 #include "force.h"
 #include "pair.h"
diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp
index 9f76975ef1..d4d36a5837 100644
--- a/src/GPU/pair_beck_gpu.cpp
+++ b/src/GPU/pair_beck_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_beck_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_beck_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp
index 291ad8ad1f..7314024d71 100644
--- a/src/GPU/pair_born_coul_long_cs_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (Northwestern)
 ------------------------------------------------------------------------- */
 
+#include "pair_born_coul_long_cs_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_born_coul_long_cs_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp
index eb204691c7..79c0d5f147 100644
--- a/src/GPU/pair_born_coul_long_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_born_coul_long_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_born_coul_long_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
index 4877a442b5..5f74d3fc7c 100644
--- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
+++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Trung Dac Nguyen (Northwestern)
 ------------------------------------------------------------------------- */
 
+#include "pair_born_coul_wolf_cs_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_born_coul_wolf_cs_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp
index 851174988b..693c2abffb 100644
--- a/src/GPU/pair_born_coul_wolf_gpu.cpp
+++ b/src/GPU/pair_born_coul_wolf_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_born_coul_wolf_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_born_coul_wolf_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp
index 253d2d7282..e9edc4f1c2 100644
--- a/src/GPU/pair_born_gpu.cpp
+++ b/src/GPU/pair_born_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_born_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_born_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp
index ed602f9cab..182673fb0d 100644
--- a/src/GPU/pair_buck_coul_cut_gpu.cpp
+++ b/src/GPU/pair_buck_coul_cut_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_buck_coul_cut_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_buck_coul_cut_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp
index d6b9e53282..75e784fafa 100644
--- a/src/GPU/pair_buck_coul_long_gpu.cpp
+++ b/src/GPU/pair_buck_coul_long_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_buck_coul_long_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_buck_coul_long_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp
index 8c85407e6e..1559c45b88 100644
--- a/src/GPU/pair_buck_gpu.cpp
+++ b/src/GPU/pair_buck_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_buck_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_buck_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp
index 0ee8708b5b..4db18dbc52 100644
--- a/src/GPU/pair_colloid_gpu.cpp
+++ b/src/GPU/pair_colloid_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_colloid_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_colloid_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp
index fb50c446b1..8a3eb12f8d 100644
--- a/src/GPU/pair_coul_cut_gpu.cpp
+++ b/src/GPU/pair_coul_cut_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_cut_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_cut_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp
index ec771a9935..1fc07f8dac 100644
--- a/src/GPU/pair_coul_debye_gpu.cpp
+++ b/src/GPU/pair_coul_debye_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ndtrung@umich.edu)
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_debye_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_debye_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp
index 1753b8a91c..408be036dd 100644
--- a/src/GPU/pair_coul_dsf_gpu.cpp
+++ b/src/GPU/pair_coul_dsf_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_dsf_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_dsf_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp
index 6ca00d6361..c70424e472 100644
--- a/src/GPU/pair_coul_long_cs_gpu.cpp
+++ b/src/GPU/pair_coul_long_cs_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Nguyen (Northwestern)
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_long_cs_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_long_cs_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp
index f75d10b6dd..9623c25f2f 100644
--- a/src/GPU/pair_coul_long_gpu.cpp
+++ b/src/GPU/pair_coul_long_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Axel Kohlmeyer (Temple)
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_long_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_long_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp
index b1e45fbecd..5fcad6a350 100644
--- a/src/GPU/pair_dpd_gpu.cpp
+++ b/src/GPU/pair_dpd_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_dpd_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_dpd_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp
index 0693a27344..2d6798a12d 100644
--- a/src/GPU/pair_dpd_tstat_gpu.cpp
+++ b/src/GPU/pair_dpd_tstat_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_dpd_tstat_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_dpd_tstat_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp
index 9b3412d3d1..bc55c66676 100644
--- a/src/GPU/pair_eam_alloy_gpu.cpp
+++ b/src/GPU/pair_eam_alloy_gpu.cpp
@@ -15,10 +15,10 @@
    Contributing authors: Trung Dac Nguyen (ORNL), W. Michael Brown (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_eam_alloy_gpu.h"
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_eam_alloy_gpu.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp
index 11ef28af3e..ac379a9ce6 100644
--- a/src/GPU/pair_eam_fs_gpu.cpp
+++ b/src/GPU/pair_eam_fs_gpu.cpp
@@ -15,10 +15,10 @@
    Contributing authors: Trung Dac Nguyen (ORNL), W. Michael Brown (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_eam_fs_gpu.h"
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_eam_fs_gpu.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp
index 4788a72417..57106f48a4 100644
--- a/src/GPU/pair_eam_gpu.cpp
+++ b/src/GPU/pair_eam_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Trung Dac Nguyen (ORNL), W. Michael Brown (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_eam_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_eam_gpu.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp
index c596a9d644..842b84acf2 100644
--- a/src/GPU/pair_gauss_gpu.cpp
+++ b/src/GPU/pair_gauss_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_gauss_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_gauss_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp
index 4ed2750e57..f00accda15 100644
--- a/src/GPU/pair_gayberne_gpu.cpp
+++ b/src/GPU/pair_gayberne_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_gayberne_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_gayberne_gpu.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp
index 5bc30c809d..16b6b835c0 100644
--- a/src/GPU/pair_lj96_cut_gpu.cpp
+++ b/src/GPU/pair_lj96_cut_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj96_cut_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj96_cut_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
index 134295c69f..bacbb400b1 100644
--- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_charmm_coul_long_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_charmm_coul_long_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
index fdffb06a8d..e34dbb0f99 100644
--- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_class2_coul_long_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_class2_coul_long_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp
index bbb9168169..68f27598f3 100644
--- a/src/GPU/pair_lj_class2_gpu.cpp
+++ b/src/GPU/pair_lj_class2_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_class2_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_class2_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp
index 95eee6ae8f..542de37840 100644
--- a/src/GPU/pair_lj_cubic_gpu.cpp
+++ b/src/GPU/pair_lj_cubic_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cubic_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cubic_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
index 69fefbcdea..cf3dd711dc 100644
--- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_cut_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_coul_cut_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
index de86c58647..20354e732c 100644
--- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_debye_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_coul_debye_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
index 87eac52749..ccaf86efa6 100644
--- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_dsf_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_coul_dsf_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
index c854dab83d..36c72f1143 100644
--- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_long_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_coul_long_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
index f87dc0ec91..79ca90698a 100644
--- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_msm_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_coul_msm_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
index d2c925d950..e2c8b8d686 100644
--- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_dipole_cut_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_dipole_cut_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
index 774ff2fae4..fb76376d34 100644
--- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (Northwestern)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_dipole_long_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_dipole_long_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp
index 6dde9689f7..809e5cf05e 100644
--- a/src/GPU/pair_lj_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp
index 31f4fd651c..a530f7ff9a 100644
--- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Nguyen (Northwestern)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_expand_coul_long_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_expand_coul_long_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp
index a2e1cf54e3..86f8a76b52 100644
--- a/src/GPU/pair_lj_expand_gpu.cpp
+++ b/src/GPU/pair_lj_expand_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Inderaj Bains (NVIDIA), ibains@nvidia.com
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_expand_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_expand_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp
index e03f4b2e50..78f8b8b461 100644
--- a/src/GPU/pair_lj_gromacs_gpu.cpp
+++ b/src/GPU/pair_lj_gromacs_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_gromacs_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_gromacs_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
index f5029df5dc..24ff8a4f28 100644
--- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_sdk_coul_long_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_sdk_coul_long_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp
index 4797a34408..2621f49aeb 100644
--- a/src/GPU/pair_lj_sdk_gpu.cpp
+++ b/src/GPU/pair_lj_sdk_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_sdk_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_sdk_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
index dd25a70eee..cf26cdf3b4 100644
--- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
+++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_sf_dipole_sf_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_sf_dipole_sf_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp
index 838d28033f..f3a384113f 100644
--- a/src/GPU/pair_mie_cut_gpu.cpp
+++ b/src/GPU/pair_mie_cut_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_mie_cut_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_mie_cut_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp
index 1f94643e3a..dcad227045 100644
--- a/src/GPU/pair_morse_gpu.cpp
+++ b/src/GPU/pair_morse_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_morse_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_morse_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp
index 5e90f788bf..b12a790c81 100644
--- a/src/GPU/pair_resquared_gpu.cpp
+++ b/src/GPU/pair_resquared_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_resquared_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_resquared_gpu.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp
index 42adb02553..0efcb20c8d 100644
--- a/src/GPU/pair_soft_gpu.cpp
+++ b/src/GPU/pair_soft_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_soft_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_soft_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp
index 0cc858e57d..8999cb6c47 100644
--- a/src/GPU/pair_sw_gpu.cpp
+++ b/src/GPU/pair_sw_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_sw_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_sw_gpu.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_request.h"
diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp
index a0b6562e5e..4432265874 100644
--- a/src/GPU/pair_table_gpu.cpp
+++ b/src/GPU/pair_table_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_table_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_table_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp
index cd0c5e6693..e0dc021b57 100644
--- a/src/GPU/pair_tersoff_gpu.cpp
+++ b/src/GPU/pair_tersoff_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include "pair_tersoff_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_tersoff_gpu.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_request.h"
diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp
index fd55ddc6e6..a17efb55e8 100644
--- a/src/GPU/pair_tersoff_mod_gpu.cpp
+++ b/src/GPU/pair_tersoff_mod_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include "pair_tersoff_mod_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_tersoff_mod_gpu.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_request.h"
diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp
index d3828962e2..765d25f8e6 100644
--- a/src/GPU/pair_tersoff_zbl_gpu.cpp
+++ b/src/GPU/pair_tersoff_zbl_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include "pair_tersoff_zbl_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_tersoff_zbl_gpu.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_request.h"
diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp
index 31422b0f4d..97c2eebf24 100644
--- a/src/GPU/pair_ufm_gpu.cpp
+++ b/src/GPU/pair_ufm_gpu.cpp
@@ -17,11 +17,11 @@
             Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br
  ------------------------------------------------------------------------- */
 
+#include "pair_ufm_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_ufm_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp
index 5539653756..3b74e5685e 100644
--- a/src/GPU/pair_vashishta_gpu.cpp
+++ b/src/GPU/pair_vashishta_gpu.cpp
@@ -14,11 +14,12 @@
 /* ----------------------------------------------------------------------
    Contributing author: Anders Hafreager (UiO)
 ------------------------------------------------------------------------- */
+
+#include "pair_vashishta_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_vashishta_gpu.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_request.h"
diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp
index 3645f392a2..51c7e683db 100644
--- a/src/GPU/pair_yukawa_colloid_gpu.cpp
+++ b/src/GPU/pair_yukawa_colloid_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_yukawa_colloid_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_yukawa_colloid_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp
index 90317fea34..5dc13c7750 100644
--- a/src/GPU/pair_yukawa_gpu.cpp
+++ b/src/GPU/pair_yukawa_gpu.cpp
@@ -15,11 +15,11 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_yukawa_gpu.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_yukawa_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp
index 99471cbe90..5e24281145 100644
--- a/src/GPU/pair_zbl_gpu.cpp
+++ b/src/GPU/pair_zbl_gpu.cpp
@@ -15,12 +15,12 @@
    Contributing author: Trung Dac Nguyen (ORNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_zbl_gpu.h"
 #include "lmptype.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_zbl_gpu.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp
index 1bb1a39703..bbb270ff8e 100644
--- a/src/GPU/pppm_gpu.cpp
+++ b/src/GPU/pppm_gpu.cpp
@@ -15,12 +15,12 @@
    Contributing authors: Mike Brown (ORNL), Axel Kohlmeyer (Temple)
 ------------------------------------------------------------------------- */
 
+#include "pppm_gpu.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdio>
 #include <cstdlib>
 #include <cmath>
-#include "pppm_gpu.h"
 #include "atom.h"
 #include "comm.h"
 #include "gridcomm.h"
diff --git a/src/GRANULAR/fix_freeze.cpp b/src/GRANULAR/fix_freeze.cpp
index 73c1c9fc11..e2345bdf19 100644
--- a/src/GRANULAR/fix_freeze.cpp
+++ b/src/GRANULAR/fix_freeze.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_freeze.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index 3ffca8db9d..0fe7493127 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_pour.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "fix_pour.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "force.h"
diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index 8513fc702b..b0fbc0c2b8 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -16,10 +16,10 @@
                          Dan Bolintineanu (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_wall_gran.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "fix_wall_gran.h"
 #include "atom.h"
 #include "domain.h"
 #include "update.h"
diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp
index 72798bf7b7..97e889ddcc 100644
--- a/src/GRANULAR/fix_wall_gran_region.cpp
+++ b/src/GRANULAR/fix_wall_gran_region.cpp
@@ -15,10 +15,10 @@
    Contributing authors: Dan Bolintineanu (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_wall_gran_region.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "fix_wall_gran_region.h"
 #include "region.h"
 #include "atom.h"
 #include "domain.h"
diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp
index 728491c17a..e303089e56 100644
--- a/src/GRANULAR/pair_gran_hertz_history.cpp
+++ b/src/GRANULAR/pair_gran_hertz_history.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Leo Silbert (SNL), Gary Grest (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_gran_hertz_history.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstdio>
 #include <cstring>
-#include "pair_gran_hertz_history.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/GRANULAR/pair_gran_hooke.cpp b/src/GRANULAR/pair_gran_hooke.cpp
index cfcc2743ba..a30aa0bb6c 100644
--- a/src/GRANULAR/pair_gran_hooke.cpp
+++ b/src/GRANULAR/pair_gran_hooke.cpp
@@ -15,10 +15,10 @@
    Contributing authors: Leo Silbert (SNL), Gary Grest (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_gran_hooke.h"
 #include <cmath>
 #include <cstdio>
 #include <cstring>
-#include "pair_gran_hooke.h"
 #include "atom.h"
 #include "force.h"
 #include "fix.h"
diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp
index 5a78b9d79a..f832fdfac3 100644
--- a/src/GRANULAR/pair_gran_hooke_history.cpp
+++ b/src/GRANULAR/pair_gran_hooke_history.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Leo Silbert (SNL), Gary Grest (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_gran_hooke_history.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_gran_hooke_history.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 903ed303b0..942587a676 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -16,11 +16,11 @@ See the README file in the top-level LAMMPS directory.
    Leo Silbert (SNL), Gary Grest (SNL)
 ----------------------------------------------------------------------- */
 
+#include "pair_granular.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstdio>
 #include <cstring>
-#include "pair_granular.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index fedc976110..dce9c8761a 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -55,10 +55,10 @@
    Designed for use with the kim-api-2.0.2 (and newer) package
 ------------------------------------------------------------------------- */
 
+#include "kim_query.h"
 #include <mpi.h>
 #include <cstring>
 #include <string>
-#include "kim_query.h"
 #include "comm.h"
 #include "error.h"
 #include "input.h"
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index a1c13ae81f..e107e4276f 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -53,11 +53,9 @@
    Designed for use with the kim-api-2.0.2 (and newer) package
 ------------------------------------------------------------------------- */
 
+#include "pair_kim.h"
 #include <cstring>
 #include <cstdlib>
-
-// includes from LAMMPS
-#include "pair_kim.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp
index 0f46c958d6..fd9757aab3 100644
--- a/src/KOKKOS/angle_charmm_kokkos.cpp
+++ b/src/KOKKOS/angle_charmm_kokkos.cpp
@@ -15,9 +15,9 @@
    Contributing author: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "angle_charmm_kokkos.h"
 #include <cmath>
 #include <cstdlib>
-#include "angle_charmm_kokkos.h"
 #include "atom_kokkos.h"
 #include "neighbor_kokkos.h"
 #include "domain.h"
diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp
index 836714764d..809ce7e7dd 100644
--- a/src/KOKKOS/angle_class2_kokkos.cpp
+++ b/src/KOKKOS/angle_class2_kokkos.cpp
@@ -15,9 +15,9 @@
    Contributing author: Ray Shan (Materials Design)
 ------------------------------------------------------------------------- */
 
+#include "angle_class2_kokkos.h"
 #include <cmath>
 #include <cstdlib>
-#include "angle_class2_kokkos.h"
 #include "atom_kokkos.h"
 #include "neighbor_kokkos.h"
 #include "domain.h"
diff --git a/src/KOKKOS/angle_cosine_kokkos.cpp b/src/KOKKOS/angle_cosine_kokkos.cpp
index 4a4866948f..da0ff398f1 100644
--- a/src/KOKKOS/angle_cosine_kokkos.cpp
+++ b/src/KOKKOS/angle_cosine_kokkos.cpp
@@ -15,9 +15,9 @@
    Contributing author: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "angle_cosine_kokkos.h"
 #include <cmath>
 #include <cstdlib>
-#include "angle_cosine_kokkos.h"
 #include "atom_kokkos.h"
 #include "neighbor_kokkos.h"
 #include "domain.h"
diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp
index dbe705800c..fc274bb894 100644
--- a/src/KOKKOS/angle_harmonic_kokkos.cpp
+++ b/src/KOKKOS/angle_harmonic_kokkos.cpp
@@ -15,9 +15,9 @@
    Contributing author: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "angle_harmonic_kokkos.h"
 #include <cmath>
 #include <cstdlib>
-#include "angle_harmonic_kokkos.h"
 #include "atom_kokkos.h"
 #include "neighbor_kokkos.h"
 #include "domain.h"
diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp
index 813c5ddbf2..4637a9a21c 100644
--- a/src/KOKKOS/atom_kokkos.cpp
+++ b/src/KOKKOS/atom_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "atom_kokkos.h"
+#include <mpi.h>
 #include "atom_vec.h"
 #include "atom_vec_kokkos.h"
 #include "comm_kokkos.h"
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index e4f27e733a..3e66d813cf 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_angle_kokkos.h"
+#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index 95e4ddd72b..27aaa96b6d 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_atomic_kokkos.h"
+#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index 92311d5d09..ad6d5bd486 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_bond_kokkos.h"
+#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 31a690f521..507e8170c5 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_charge_kokkos.h"
+#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index 4034efee9e..db857909bf 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_dpd_kokkos.h"
+#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index 034da88f73..486c4e4c4e 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_full_kokkos.h"
+#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
index 03cbe1ee5e..39d88a0f38 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_hybrid_kokkos.h"
 #include <cstdlib>
 #include <cstring>
-#include "atom_vec_hybrid_kokkos.h"
 #include "atom_kokkos.h"
 #include "domain.h"
 #include "modify.h"
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index 9ac8ecd264..49bc7bf3c0 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_molecular_kokkos.h"
+#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index 9e8388488f..b2abbfe8c4 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_sphere_kokkos.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "atom_vec_sphere_kokkos.h"
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 #include "comm_kokkos.h"
diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp
index 798fb41c92..04281bfdd2 100644
--- a/src/KOKKOS/bond_class2_kokkos.cpp
+++ b/src/KOKKOS/bond_class2_kokkos.cpp
@@ -15,9 +15,9 @@
    Contributing author: Ray Shan (Materials Design)
 ------------------------------------------------------------------------- */
 
+#include "bond_class2_kokkos.h"
 #include <cmath>
 #include <cstdlib>
-#include "bond_class2_kokkos.h"
 #include "atom_kokkos.h"
 #include "neighbor_kokkos.h"
 #include "domain.h"
diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp
index b5cdc1a05a..361bb61f7e 100644
--- a/src/KOKKOS/bond_fene_kokkos.cpp
+++ b/src/KOKKOS/bond_fene_kokkos.cpp
@@ -15,9 +15,9 @@
    Contributing author: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "bond_fene_kokkos.h"
 #include <cmath>
 #include <cstdlib>
-#include "bond_fene_kokkos.h"
 #include "atom_kokkos.h"
 #include "neighbor_kokkos.h"
 #include "domain.h"
diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp
index 51a9fa4389..792d98fe88 100644
--- a/src/KOKKOS/bond_harmonic_kokkos.cpp
+++ b/src/KOKKOS/bond_harmonic_kokkos.cpp
@@ -15,9 +15,9 @@
    Contributing author: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "bond_harmonic_kokkos.h"
 #include <cmath>
 #include <cstdlib>
-#include "bond_harmonic_kokkos.h"
 #include "atom_kokkos.h"
 #include "neighbor_kokkos.h"
 #include "domain.h"
diff --git a/src/KOKKOS/comm_tiled_kokkos.cpp b/src/KOKKOS/comm_tiled_kokkos.cpp
index 81cf1f0563..fc6de0a0d7 100644
--- a/src/KOKKOS/comm_tiled_kokkos.cpp
+++ b/src/KOKKOS/comm_tiled_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "comm_tiled_kokkos.h"
+#include <cstring>
 #include "comm_brick.h"
 #include "atom_kokkos.h"
 #include "atom_vec.h"
diff --git a/src/KOKKOS/compute_temp_kokkos.cpp b/src/KOKKOS/compute_temp_kokkos.cpp
index 7b76f54f57..a2fcf63125 100644
--- a/src/KOKKOS/compute_temp_kokkos.cpp
+++ b/src/KOKKOS/compute_temp_kokkos.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_temp_kokkos.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_temp_kokkos.h"
 #include "atom_kokkos.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp
index 61ddcc425a..94fd0b9bb7 100644
--- a/src/KOKKOS/dihedral_charmm_kokkos.cpp
+++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp
@@ -15,9 +15,9 @@
    Contributing author: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "dihedral_charmm_kokkos.h"
 #include <cmath>
 #include <cstdlib>
-#include "dihedral_charmm_kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
 #include "neighbor_kokkos.h"
diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp
index 98436bc696..4b8d171f61 100644
--- a/src/KOKKOS/dihedral_class2_kokkos.cpp
+++ b/src/KOKKOS/dihedral_class2_kokkos.cpp
@@ -15,9 +15,9 @@
    Contributing author: Ray Shan (Materials Design)
 ------------------------------------------------------------------------- */
 
+#include "dihedral_class2_kokkos.h"
 #include <cmath>
 #include <cstdlib>
-#include "dihedral_class2_kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
 #include "neighbor_kokkos.h"
diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp
index f50dea2c36..825d106e04 100644
--- a/src/KOKKOS/dihedral_opls_kokkos.cpp
+++ b/src/KOKKOS/dihedral_opls_kokkos.cpp
@@ -15,9 +15,9 @@
    Contributing author: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "dihedral_opls_kokkos.h"
 #include <cmath>
 #include <cstdlib>
-#include "dihedral_opls_kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
 #include "neighbor_kokkos.h"
diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp
index 7b9336ed3b..05eb1c22f6 100644
--- a/src/KOKKOS/fix_deform_kokkos.cpp
+++ b/src/KOKKOS/fix_deform_kokkos.cpp
@@ -15,10 +15,10 @@
    Contributing author: Pieter in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_deform_kokkos.h"
 #include <cstring>
 #include <cstdlib>
 #include <cmath>
-#include "fix_deform_kokkos.h"
 #include "atom_kokkos.h"
 #include "update.h"
 #include "comm.h"
diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp
index d092cb4802..debad0407a 100644
--- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp
+++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_dpd_energy_kokkos.h"
 #include <cstdio>
 #include <cstring>
-#include "fix_dpd_energy_kokkos.h"
 #include "atom_masks.h"
 #include "atom_kokkos.h"
 #include "force.h"
diff --git a/src/KOKKOS/fix_enforce2d_kokkos.cpp b/src/KOKKOS/fix_enforce2d_kokkos.cpp
index 346e440f55..bf2a882539 100644
--- a/src/KOKKOS/fix_enforce2d_kokkos.cpp
+++ b/src/KOKKOS/fix_enforce2d_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Stefan Paquay & Matthew Peterson (Brandeis University)
 ------------------------------------------------------------------------- */
 
+#include "fix_enforce2d_kokkos.h"
 #include "atom_masks.h"
 #include "atom_kokkos.h"
 #include "comm.h"
 #include "error.h"
-#include "fix_enforce2d_kokkos.h"
 
 
 using namespace LAMMPS_NS;
diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
index 2f730d1193..d0280eeef0 100644
--- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
+++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
@@ -15,9 +15,9 @@
    Contributing author: Stan Moore (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "fix_eos_table_rx_kokkos.h"
 #include <cstdlib>
 #include <cstring>
-#include "fix_eos_table_rx_kokkos.h"
 #include "atom_kokkos.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 0947fee693..23a43b38ef 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
    ------------------------------------------------------------------------- */
 
+#include "fix_langevin_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstring>
-#include "fix_langevin_kokkos.h"
 #include "atom_masks.h"
 #include "atom_kokkos.h"
 #include "force.h"
diff --git a/src/KOKKOS/fix_momentum_kokkos.cpp b/src/KOKKOS/fix_momentum_kokkos.cpp
index 38500531ca..2d4911bfda 100644
--- a/src/KOKKOS/fix_momentum_kokkos.cpp
+++ b/src/KOKKOS/fix_momentum_kokkos.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_momentum_kokkos.h"
 #include <cstdlib>
 #include <cstring>
-#include "fix_momentum_kokkos.h"
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 #include "domain.h"
diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index fae9ef8f30..578f2f5c70 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -15,10 +15,10 @@
    Contributing author: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_nh_kokkos.h"
 #include <cstring>
 #include <cstdlib>
 #include <cmath>
-#include "fix_nh_kokkos.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "force.h"
diff --git a/src/KOKKOS/fix_nph_kokkos.cpp b/src/KOKKOS/fix_nph_kokkos.cpp
index c5072e6ae9..3830860fd7 100644
--- a/src/KOKKOS/fix_nph_kokkos.cpp
+++ b/src/KOKKOS/fix_nph_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nph_kokkos.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/KOKKOS/fix_npt_kokkos.cpp b/src/KOKKOS/fix_npt_kokkos.cpp
index c488c8e4f3..5b751c9e4d 100644
--- a/src/KOKKOS/fix_npt_kokkos.cpp
+++ b/src/KOKKOS/fix_npt_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_npt_kokkos.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp
index 6db8ff8c0f..0ca01c589a 100644
--- a/src/KOKKOS/fix_nve_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_kokkos.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_nve_kokkos.h"
 #include <cstdio>
 #include <cstring>
-#include "fix_nve_kokkos.h"
 #include "atom_masks.h"
 #include "atom_kokkos.h"
 #include "force.h"
diff --git a/src/KOKKOS/fix_nvt_kokkos.cpp b/src/KOKKOS/fix_nvt_kokkos.cpp
index 4db42a62fb..66165dd7bc 100644
--- a/src/KOKKOS/fix_nvt_kokkos.cpp
+++ b/src/KOKKOS/fix_nvt_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nvt_kokkos.h"
+#include <cstring>
 #include "group.h"
 #include "modify.h"
 #include "error.h"
diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp
index 6860676911..ff374b885f 100644
--- a/src/KOKKOS/fix_property_atom_kokkos.cpp
+++ b/src/KOKKOS/fix_property_atom_kokkos.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_property_atom_kokkos.h"
 #include <cstdlib>
 #include <cstring>
-#include "fix_property_atom_kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
 #include "memory_kokkos.h"
diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index 12369261b3..6f8392ab16 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -16,11 +16,11 @@
                           Kamesh Arumugam (NVIDIA)
 ------------------------------------------------------------------------- */
 
+#include "fix_qeq_reax_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "fix_qeq_reax_kokkos.h"
 #include "kokkos.h"
 #include "atom.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp
index 9aed0b9ae4..347c477476 100644
--- a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp
+++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp
@@ -15,9 +15,9 @@
    Contributing author: Stan Moore (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "fix_ave_atom.h"
 #include <cstdlib>
 #include <cstring>
-#include "fix_ave_atom.h"
 #include "fix_reaxc_bonds_kokkos.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.cpp b/src/KOKKOS/fix_reaxc_species_kokkos.cpp
index bd92251960..71aacba68d 100644
--- a/src/KOKKOS/fix_reaxc_species_kokkos.cpp
+++ b/src/KOKKOS/fix_reaxc_species_kokkos.cpp
@@ -15,12 +15,12 @@
    Contributing authors: Stan Moore (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "fix_reaxc_species_kokkos.h"
 #include <cstdlib>
 #include <cmath>
 #include "atom.h"
 #include <cstring>
 #include "fix_ave_atom.h"
-#include "fix_reaxc_species_kokkos.h"
 #include "domain.h"
 #include "update.h"
 #include "pair_reaxc_kokkos.h"
diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp
index 80333e1e9b..050dda2400 100644
--- a/src/KOKKOS/fix_rx_kokkos.cpp
+++ b/src/KOKKOS/fix_rx_kokkos.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_rx_kokkos.h"
 #include <cstdio>
 #include <cstring>
-#include "fix_rx_kokkos.h"
 #include "atom_masks.h"
 #include "atom_kokkos.h"
 #include "force.h"
diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp
index 5d15b88d76..03cfd3afb2 100644
--- a/src/KOKKOS/fix_setforce_kokkos.cpp
+++ b/src/KOKKOS/fix_setforce_kokkos.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_setforce_kokkos.h"
 #include <cstring>
 #include <cstdlib>
-#include "fix_setforce_kokkos.h"
 #include "atom_kokkos.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp
index 968f877abd..96f67ccb5e 100644
--- a/src/KOKKOS/fix_shardlow_kokkos.cpp
+++ b/src/KOKKOS/fix_shardlow_kokkos.cpp
@@ -33,10 +33,10 @@
    135, 204105.
 ------------------------------------------------------------------------- */
 
+#include "fix_shardlow_kokkos.h"
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "fix_shardlow_kokkos.h"
 #include "atom.h"
 #include "atom_masks.h"
 #include "atom_kokkos.h"
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
index 5dbb054175..61346144c8 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "fix_wall_lj93_kokkos.h"
+#include <cmath>
 #include "atom_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.cpp b/src/KOKKOS/fix_wall_reflect_kokkos.cpp
index 75a5c1a81e..ba104d19a9 100644
--- a/src/KOKKOS/fix_wall_reflect_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_reflect_kokkos.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_wall_reflect_kokkos.h"
 #include <cstdlib>
 #include <cstring>
-#include "fix_wall_reflect_kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
 #include "update.h"
diff --git a/src/KOKKOS/gridcomm_kokkos.cpp b/src/KOKKOS/gridcomm_kokkos.cpp
index 14b84a5733..1d0371c147 100644
--- a/src/KOKKOS/gridcomm_kokkos.cpp
+++ b/src/KOKKOS/gridcomm_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "gridcomm_kokkos.h"
+#include <mpi.h>
 #include "comm.h"
 #include "kspace.h"
 #include "memory_kokkos.h"
diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp
index ad32e6da4e..84b721bd2a 100644
--- a/src/KOKKOS/improper_class2_kokkos.cpp
+++ b/src/KOKKOS/improper_class2_kokkos.cpp
@@ -15,10 +15,10 @@
    Contributing author: Ray Shan (Materials Design)
 ------------------------------------------------------------------------- */
 
+#include "improper_class2_kokkos.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
-#include "improper_class2_kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
 #include "neighbor_kokkos.h"
diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp
index bb397a2c2f..262ffe7700 100644
--- a/src/KOKKOS/improper_harmonic_kokkos.cpp
+++ b/src/KOKKOS/improper_harmonic_kokkos.cpp
@@ -15,10 +15,10 @@
    Contributing author: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "improper_harmonic_kokkos.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
-#include "improper_harmonic_kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
 #include "neighbor_kokkos.h"
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 3fa84d98b2..c269f69cdd 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -11,6 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "kokkos.h"
 #include <mpi.h>
 #include <cstdio>
 #include <cstring>
@@ -18,7 +19,6 @@
 #include <cctype>
 #include <csignal>
 #include <unistd.h>
-#include "kokkos.h"
 #include "lammps.h"
 #include "force.h"
 #include "neighbor_kokkos.h"
diff --git a/src/KOKKOS/math_special_kokkos.cpp b/src/KOKKOS/math_special_kokkos.cpp
index 127168ef8b..f5fc725347 100644
--- a/src/KOKKOS/math_special_kokkos.cpp
+++ b/src/KOKKOS/math_special_kokkos.cpp
@@ -1,7 +1,7 @@
 
+#include "math_special_kokkos.h"
 #include <cmath>
 #include <cstdint>
-#include "math_special_kokkos.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
index 57ac3a9c57..e3843262a5 100644
--- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_buck_coul_cut_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_buck_coul_cut_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
index 349c4c0601..7457a0988f 100644
--- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_buck_coul_long_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_buck_coul_long_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp
index 02c02c986e..131622cac5 100644
--- a/src/KOKKOS/pair_buck_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_buck_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_buck_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp
index 54ba0b63ce..e79f103363 100644
--- a/src/KOKKOS/pair_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_cut_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_cut_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp
index 8966e30394..0fe03af043 100644
--- a/src/KOKKOS/pair_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_debye_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_debye_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
index 748fed71a7..e94aae4754 100644
--- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_dsf_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_dsf_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp
index a21cb050ff..67132e11f6 100644
--- a/src/KOKKOS/pair_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_long_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_long_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_long_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
index 20391d9530..dbbb865961 100644
--- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_wolf_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_wolf_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
index a44ef1790e..7a2fca47a0 100644
--- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Stan Moore (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "pair_dpd_fdt_energy_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "atom_kokkos.h"
 #include "atom_vec.h"
 #include "comm.h"
 #include "update.h"
@@ -30,7 +30,6 @@
 #include "neigh_request.h"
 #include "memory_kokkos.h"
 #include "modify.h"
-#include "pair_dpd_fdt_energy_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 #include "kokkos.h"
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
index b5442c0d29..aa33d44eee 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
@@ -15,13 +15,13 @@
    Contributing authors: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_eam_alloy_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "pair_kokkos.h"
-#include "pair_eam_alloy_kokkos.h"
 #include "atom_kokkos.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp
index 16701febd6..9832a16a73 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp
@@ -15,13 +15,13 @@
    Contributing authors: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_eam_fs_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "pair_kokkos.h"
-#include "pair_eam_fs_kokkos.h"
 #include "atom_kokkos.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp
index d423f2c927..4c6fadfe92 100644
--- a/src/KOKKOS/pair_eam_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_kokkos.cpp
@@ -15,13 +15,13 @@
    Contributing authors: Stan Moore (SNL), Christian Trott (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_eam_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "pair_kokkos.h"
-#include "pair_eam_kokkos.h"
 #include "atom_kokkos.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
index 3a857a6485..31a48fe154 100644
--- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Stan Moore (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "pair_exp6_rx_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_exp6_rx_kokkos.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp
index 00df4a8f3c..c767d9f470 100644
--- a/src/KOKKOS/pair_hybrid_kokkos.cpp
+++ b/src/KOKKOS/pair_hybrid_kokkos.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_hybrid_kokkos.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include <cctype>
-#include "pair_hybrid_kokkos.h"
 #include "atom_kokkos.h"
 #include "force.h"
 #include "pair.h"
diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp
index a2c3edab65..cb1389d38e 100644
--- a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp
+++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_hybrid_overlay_kokkos.h"
 #include <cstdlib>
 #include <cstring>
 #include <cctype>
-#include "pair_hybrid_overlay_kokkos.h"
 #include "atom.h"
 #include "force.h"
 #include "neighbor.h"
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
index 510740112a..b7c3766d5f 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_charmm_coul_charmm_implicit_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_charmm_coul_charmm_implicit_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
index 51c96354f9..c6a1e3211d 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_charmm_coul_charmm_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_charmm_coul_charmm_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
index 22faa98935..4ba0651601 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_charmm_coul_long_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_charmm_coul_long_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
index 60d480188b..ef8fe7a128 100644
--- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_class2_coul_cut_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_class2_coul_cut_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
index 4c8aea8e92..5a25d0250b 100644
--- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_class2_coul_long_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_class2_coul_long_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp
index dd42baa4e0..6d673b2d01 100644
--- a/src/KOKKOS/pair_lj_class2_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_class2_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_class2_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
index cb5ab96871..9201a116b5 100644
--- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_cut_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_coul_cut_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
index 800092a09b..8935333c74 100644
--- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_debye_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_coul_debye_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
index f793485b47..aea70faec4 100644
--- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_dsf_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_coul_dsf_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
index 02150586f4..53d27f2447 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_long_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_coul_long_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp
index 4ba8c00f88..ee29e12322 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp
index 5ea6c9e438..061fc205fb 100644
--- a/src/KOKKOS/pair_lj_expand_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_expand_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_expand_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
index 2421d059da..4df9fdea9e 100644
--- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_gromacs_coul_gromacs_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_gromacs_coul_gromacs_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
index 09a0261ae1..2d395c39d5 100644
--- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_gromacs_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_gromacs_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
index c2375fa7a8..14c53c38bf 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_sdk_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_sdk_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp
index b308330ead..d679477321 100644
--- a/src/KOKKOS/pair_morse_kokkos.cpp
+++ b/src/KOKKOS/pair_morse_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Stefan Paquay (Eindhoven University of Technology)
 ------------------------------------------------------------------------- */
 
+#include "pair_morse_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_morse_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
index 7d17ac3f43..81a4aa7a82 100644
--- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
@@ -21,12 +21,12 @@
    The Journal of Chemical Physics, 2016, 144, 104501.
 ------------------------------------------------------------------------------------------- */
 
+#include "pair_multi_lucy_rx_kokkos.h"
 #include <mpi.h>
 #include <cmath>
-#include "math_const.h"
 #include <cstdlib>
 #include <cstring>
-#include "pair_multi_lucy_rx_kokkos.h"
+#include "math_const.h"
 #include "atom_kokkos.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index 64651be270..ca897a377c 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL), Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_reaxc_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_reaxc_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp
index da4737a2c1..dbd45747f0 100644
--- a/src/KOKKOS/pair_sw_kokkos.cpp
+++ b/src/KOKKOS/pair_sw_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_sw_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_sw_kokkos.h"
 #include "kokkos.h"
 #include "pair_kokkos.h"
 #include "atom_kokkos.h"
diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp
index 737d600d1e..01966d708a 100644
--- a/src/KOKKOS/pair_table_kokkos.cpp
+++ b/src/KOKKOS/pair_table_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Christian Trott (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_table_kokkos.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "pair_table_kokkos.h"
 #include "kokkos.h"
 #include "atom.h"
 #include "force.h"
diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp
index ec7a2ffb94..7c2d20c68d 100644
--- a/src/KOKKOS/pair_table_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_table_rx_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Dan Ibanez (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_table_rx_kokkos.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "pair_table_rx_kokkos.h"
 #include "kokkos.h"
 #include "atom.h"
 #include "force.h"
diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp
index 9252e3de52..b68af84425 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL) and Christian Trott (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_tersoff_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_tersoff_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
index 585074b128..b6921179c0 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_tersoff_mod_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_tersoff_mod_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
index e1e2211ab5..60ff0a7269 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_tersoff_zbl_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_tersoff_zbl_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp
index 4a1f291b17..febb171c83 100644
--- a/src/KOKKOS/pair_vashishta_kokkos.cpp
+++ b/src/KOKKOS/pair_vashishta_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing author: Anders Hafreager (UiO), andershaf@gmail.com
 ------------------------------------------------------------------------- */
 
+#include "pair_vashishta_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_vashishta_kokkos.h"
 #include "kokkos.h"
 #include "pair_kokkos.h"
 #include "atom_kokkos.h"
diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp
index 27e18533a2..acfeb2fbdc 100644
--- a/src/KOKKOS/pair_yukawa_kokkos.cpp
+++ b/src/KOKKOS/pair_yukawa_kokkos.cpp
@@ -14,9 +14,10 @@
 /* ----------------------------------------------------------------------
    Contributing authors: Stefan Paquay (Brandeis University)
 ------------------------------------------------------------------------- */
+
+#include "pair_yukawa_kokkos.h"
 #include <cmath>
 #include <cstdlib>
-#include "pair_yukawa_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp
index 06c84e5189..0f21331266 100644
--- a/src/KOKKOS/pair_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_zbl_kokkos.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_zbl_kokkos.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_zbl_kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp
index 7c01adc510..1842524e23 100644
--- a/src/KOKKOS/pppm_kokkos.cpp
+++ b/src/KOKKOS/pppm_kokkos.cpp
@@ -15,12 +15,12 @@
    Contributing author: Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pppm_kokkos.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdio>
 #include <cstdlib>
 #include <cmath>
-#include "pppm_kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
 #include "gridcomm_kokkos.h"
diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.cpp b/src/KOKKOS/rand_pool_wrap_kokkos.cpp
index 51ebcb154e..2d8865feb0 100644
--- a/src/KOKKOS/rand_pool_wrap_kokkos.cpp
+++ b/src/KOKKOS/rand_pool_wrap_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "comm.h"
 #include "rand_pool_wrap_kokkos.h"
+#include "comm.h"
 #include "lammps.h"
 #include "kokkos.h"
 #include "random_mars.h"
diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp
index 730ef81466..a5734f6ba7 100644
--- a/src/KOKKOS/region_block_kokkos.cpp
+++ b/src/KOKKOS/region_block_kokkos.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "region_block_kokkos.h"
 #include <cstdlib>
 #include <cstring>
-#include "region_block_kokkos.h"
 #include "domain.h"
 #include "force.h"
 #include "atom_kokkos.h"
diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp
index b80d5e0646..d555b74d23 100644
--- a/src/KOKKOS/verlet_kokkos.cpp
+++ b/src/KOKKOS/verlet_kokkos.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "verlet_kokkos.h"
+#include <cstring>
 #include "neighbor.h"
 #include "domain.h"
 #include "comm.h"
diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp
index ccbb3ed708..aad0e364d0 100644
--- a/src/KSPACE/ewald.cpp
+++ b/src/KSPACE/ewald.cpp
@@ -18,12 +18,12 @@
      triclinic added by Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "ewald.h"
 #include <mpi.h>
 #include <cstdlib>
 #include <cstdio>
 #include <cstring>
 #include <cmath>
-#include "ewald.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index 89ef7e39a8..53bac0637f 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -15,12 +15,12 @@
    Contributing authors: Julien Tranchida (SNL), Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "ewald_dipole.h"
 #include <mpi.h>
 #include <cstdlib>
 #include <cstdio>
 #include <cstring>
 #include <cmath>
-#include "ewald_dipole.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp
index 698203c85c..2b6c95f174 100644
--- a/src/KSPACE/ewald_dipole_spin.cpp
+++ b/src/KSPACE/ewald_dipole_spin.cpp
@@ -15,12 +15,12 @@
    Contributing authors: Julien Tranchida (SNL)
 ------------------------------------------------------------------------- */
 
+#include "ewald_dipole_spin.h"
 #include <mpi.h>
 #include <cstdlib>
 #include <cstdio>
 #include <cstring>
 #include <cmath>
-#include "ewald_dipole_spin.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp
index 0603d68eb2..c775056dd8 100644
--- a/src/KSPACE/ewald_disp.cpp
+++ b/src/KSPACE/ewald_disp.cpp
@@ -15,12 +15,12 @@
    Contributing authors: Pieter in 't Veld (SNL), Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "ewald_disp.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdio>
 #include <cstdlib>
 #include <cmath>
-#include "ewald_disp.h"
 #include "math_vector.h"
 #include "math_const.h"
 #include "math_special.h"
diff --git a/src/KSPACE/fft3d.cpp b/src/KSPACE/fft3d.cpp
index 7d3c8c83f2..e4c38a57f5 100644
--- a/src/KSPACE/fft3d.cpp
+++ b/src/KSPACE/fft3d.cpp
@@ -19,11 +19,11 @@
                          Paul Coffman (IBM) added MPI collectives remap
 ------------------------------------------------------------------------- */
 
+#include "fft3d.h"
 #include <mpi.h>
 #include <cstdio>
 #include <cstdlib>
 #include <cmath>
-#include "fft3d.h"
 #include "remap.h"
 
 #ifdef FFT_KISS
diff --git a/src/KSPACE/fft3d_wrap.cpp b/src/KSPACE/fft3d_wrap.cpp
index b9a6f0ae46..507b23d27d 100644
--- a/src/KSPACE/fft3d_wrap.cpp
+++ b/src/KSPACE/fft3d_wrap.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "fft3d_wrap.h"
+#include <mpi.h>
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/KSPACE/fix_tune_kspace.cpp b/src/KSPACE/fix_tune_kspace.cpp
index 2b22b44340..cfd88609b3 100644
--- a/src/KSPACE/fix_tune_kspace.cpp
+++ b/src/KSPACE/fix_tune_kspace.cpp
@@ -15,10 +15,10 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_tune_kspace.h"
 #include <cmath>
 #include <cstring>
 #include <limits>
-#include "fix_tune_kspace.h"
 #include "update.h"
 #include "force.h"
 #include "kspace.h"
diff --git a/src/KSPACE/gridcomm.cpp b/src/KSPACE/gridcomm.cpp
index ba08c9be26..552d80daab 100644
--- a/src/KSPACE/gridcomm.cpp
+++ b/src/KSPACE/gridcomm.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "gridcomm.h"
+#include <mpi.h>
 #include "comm.h"
 #include "kspace.h"
 #include "memory.h"
diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp
index d7cc3f6876..bc5360dcd2 100644
--- a/src/KSPACE/msm.cpp
+++ b/src/KSPACE/msm.cpp
@@ -15,12 +15,12 @@
    Contributing authors: Paul Crozier, Stan Moore, Stephen Bond, (all SNL)
 ------------------------------------------------------------------------- */
 
+#include "msm.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdio>
 #include <cstdlib>
 #include <cmath>
-#include "msm.h"
 #include "atom.h"
 #include "comm.h"
 #include "gridcomm.h"
diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp
index c7896db50c..22976b8442 100644
--- a/src/KSPACE/msm_cg.cpp
+++ b/src/KSPACE/msm_cg.cpp
@@ -15,6 +15,7 @@
    Contributing authors: Paul Crozier, Stan Moore, Stephen Bond, (all SNL)
 ------------------------------------------------------------------------- */
 
+#include "msm_cg.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdio>
@@ -27,7 +28,6 @@
 #include "force.h"
 #include "neighbor.h"
 #include "memory.h"
-#include "msm_cg.h"
 
 #include "math_const.h"
 
diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp
index f12f5779d9..cb8360e401 100644
--- a/src/KSPACE/pair_born_coul_long.cpp
+++ b/src/KSPACE/pair_born_coul_long.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ahmed Ismail (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_born_coul_long.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_born_coul_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KSPACE/pair_born_coul_msm.cpp b/src/KSPACE/pair_born_coul_msm.cpp
index eaa1c116c1..deaf224334 100644
--- a/src/KSPACE/pair_born_coul_msm.cpp
+++ b/src/KSPACE/pair_born_coul_msm.cpp
@@ -15,11 +15,11 @@
    Contributing author: Stan Moore (SNL), Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_born_coul_msm.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_born_coul_msm.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp
index a5427965dc..c97856fa3c 100644
--- a/src/KSPACE/pair_buck_coul_long.cpp
+++ b/src/KSPACE/pair_buck_coul_long.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_buck_coul_long.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_buck_coul_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KSPACE/pair_buck_coul_msm.cpp b/src/KSPACE/pair_buck_coul_msm.cpp
index 257d1b661f..3d7687df90 100644
--- a/src/KSPACE/pair_buck_coul_msm.cpp
+++ b/src/KSPACE/pair_buck_coul_msm.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_buck_coul_msm.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_buck_coul_msm.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp
index bcd290891e..8127cbc127 100644
--- a/src/KSPACE/pair_buck_long_coul_long.cpp
+++ b/src/KSPACE/pair_buck_long_coul_long.cpp
@@ -15,11 +15,11 @@
    Contributing author: Pieter J. in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_buck_long_coul_long.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include "math_vector.h"
-#include "pair_buck_long_coul_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp
index ae268b9857..cb45b7a906 100644
--- a/src/KSPACE/pair_coul_long.cpp
+++ b/src/KSPACE/pair_coul_long.cpp
@@ -15,11 +15,11 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_long.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KSPACE/pair_coul_msm.cpp b/src/KSPACE/pair_coul_msm.cpp
index 960505142c..2173171e79 100644
--- a/src/KSPACE/pair_coul_msm.cpp
+++ b/src/KSPACE/pair_coul_msm.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Stan Moore (SNL), Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_coul_msm.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_coul_msm.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp
index b40eab244b..3ad14c8ea7 100644
--- a/src/KSPACE/pair_lj_charmm_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp
@@ -15,11 +15,11 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_charmm_coul_long.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_charmm_coul_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.cpp b/src/KSPACE/pair_lj_charmm_coul_msm.cpp
index 72a8e340bc..2d1775802f 100644
--- a/src/KSPACE/pair_lj_charmm_coul_msm.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_msm.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Paul Crozier (SNL), Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_charmm_coul_msm.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_charmm_coul_msm.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
index cdde211157..7f32613cba 100644
--- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
@@ -19,11 +19,11 @@
      additional assistance from Robert A. Latour, Clemson University
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_charmmfsw_coul_long.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_charmmfsw_coul_long.h"
 #include "atom.h"
 #include "update.h"
 #include "comm.h"
diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp
index fde7fa8e35..59f4766fa3 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long.cpp
@@ -15,11 +15,11 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_long.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_coul_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KSPACE/pair_lj_cut_coul_msm.cpp b/src/KSPACE/pair_lj_cut_coul_msm.cpp
index c2e566a117..1305d485da 100644
--- a/src/KSPACE/pair_lj_cut_coul_msm.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_msm.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Stan Moore (SNL), Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_coul_msm.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_coul_msm.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp
index f5889fd520..cd9b3c032d 100644
--- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp
@@ -16,11 +16,11 @@
    simpler force assignment added by Rolf Isele-Holder (Aachen University)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_tip4p_long.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_tip4p_long.h"
 #include "angle.h"
 #include "atom.h"
 #include "bond.h"
diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index 493866a895..46dbb60a96 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -17,12 +17,12 @@
    University New Orleans)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_long_coul_long.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "math_vector.h"
-#include "pair_lj_long_coul_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp
index 3137b9d79a..5a1e347c78 100644
--- a/src/KSPACE/pair_lj_long_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp
@@ -16,11 +16,11 @@
                          Rolf Isele-Holder (Aachen University)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_long_tip4p_long.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_long_tip4p_long.h"
 #include "angle.h"
 #include "atom.h"
 #include "bond.h"
diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp
index 9419fdf196..deb8662a8b 100644
--- a/src/KSPACE/pair_tip4p_long.cpp
+++ b/src/KSPACE/pair_tip4p_long.cpp
@@ -16,11 +16,11 @@
    simpler force assignment added by Rolf Isele-Holder (Aachen University)
 ------------------------------------------------------------------------- */
 
+#include "pair_tip4p_long.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_tip4p_long.h"
 #include "angle.h"
 #include "atom.h"
 #include "bond.h"
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 53c18804a5..ae545c5c27 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -18,12 +18,12 @@
      triclinic added by Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pppm.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdio>
 #include <cstdlib>
 #include <cmath>
-#include "pppm.h"
 #include "atom.h"
 #include "comm.h"
 #include "gridcomm.h"
diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp
index 3285dba21c..f9bd7b0cb4 100644
--- a/src/KSPACE/pppm_cg.cpp
+++ b/src/KSPACE/pppm_cg.cpp
@@ -15,11 +15,11 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "pppm_cg.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-
 #include "atom.h"
 #include "gridcomm.h"
 #include "domain.h"
@@ -27,8 +27,6 @@
 #include "force.h"
 #include "neighbor.h"
 #include "memory.h"
-#include "pppm_cg.h"
-
 #include "math_const.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp
index 21a777dd75..ad03b8205a 100644
--- a/src/KSPACE/pppm_dipole.cpp
+++ b/src/KSPACE/pppm_dipole.cpp
@@ -15,12 +15,12 @@
    Contributing authors: Stan Moore (SNL), Julien Tranchida (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pppm_dipole.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdio>
 #include <cstdlib>
 #include <cmath>
-#include "pppm_dipole.h"
 #include "atom.h"
 #include "comm.h"
 #include "gridcomm.h"
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index 878d40c82e..2c96eadde1 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -15,12 +15,12 @@
    Contributing author: Julien Tranchida (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pppm_dipole_spin.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdio>
 #include <cstdlib>
 #include <cmath>
-#include "pppm_dipole_spin.h"
 #include "atom.h"
 #include "comm.h"
 #include "gridcomm.h"
diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp
index 45dce0895b..22e570049c 100644
--- a/src/KSPACE/pppm_disp.cpp
+++ b/src/KSPACE/pppm_disp.cpp
@@ -16,12 +16,12 @@
                          Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pppm_disp.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdio>
 #include <cstdlib>
 #include <cmath>
-#include "pppm_disp.h"
 #include "math_const.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/KSPACE/pppm_disp_tip4p.cpp b/src/KSPACE/pppm_disp_tip4p.cpp
index 2bc63a84bb..36e6159131 100644
--- a/src/KSPACE/pppm_disp_tip4p.cpp
+++ b/src/KSPACE/pppm_disp_tip4p.cpp
@@ -16,8 +16,8 @@
                          Rolf Isele-Holder (Aachen University)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pppm_disp_tip4p.h"
+#include <cmath>
 #include "pppm_disp.h"
 #include "atom.h"
 #include "domain.h"
diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp
index a5ed6de626..5c2e2a6098 100644
--- a/src/KSPACE/pppm_stagger.cpp
+++ b/src/KSPACE/pppm_stagger.cpp
@@ -15,12 +15,12 @@
    Contributing author: Stan Moore (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "pppm_stagger.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdio>
 #include <cstdlib>
 #include <cmath>
-#include "pppm_stagger.h"
 #include "atom.h"
 #include "gridcomm.h"
 #include "force.h"
diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp
index b9fe3e6488..52a1fb3787 100644
--- a/src/KSPACE/pppm_tip4p.cpp
+++ b/src/KSPACE/pppm_tip4p.cpp
@@ -15,8 +15,8 @@
    Contributing authors: Amalie Frischknecht and Ahmed Ismail (SNL)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pppm_tip4p.h"
+#include <cmath>
 #include "atom.h"
 #include "domain.h"
 #include "force.h"
diff --git a/src/KSPACE/remap.cpp b/src/KSPACE/remap.cpp
index 26541f121e..85fe78c9d7 100644
--- a/src/KSPACE/remap.cpp
+++ b/src/KSPACE/remap.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "remap.h"
 #include <cstdio>
 #include <cstdlib>
-#include "remap.h"
 
 #define PACK_DATA FFT_SCALAR
 
diff --git a/src/KSPACE/remap_wrap.cpp b/src/KSPACE/remap_wrap.cpp
index 8ea2918d7f..7929cd053c 100644
--- a/src/KSPACE/remap_wrap.cpp
+++ b/src/KSPACE/remap_wrap.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "remap_wrap.h"
+#include <mpi.h>
 #include "error.h"
 
 using namespace LAMMPS_NS;

From 6cf3bb3e4e5e5176b985fe820876e0d240e1159e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 3 Jul 2019 21:56:29 -0400
Subject: [PATCH 404/760] recover compilation of KSPACE package

---
 src/KSPACE/fft3d.h | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/KSPACE/fft3d.h b/src/KSPACE/fft3d.h
index a51818d986..8c3d2f27ad 100644
--- a/src/KSPACE/fft3d.h
+++ b/src/KSPACE/fft3d.h
@@ -11,6 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+
 // User-settable FFT precision
 
 // FFT_PRECISION = 1 is single-precision complex (4-byte real, 4-byte imag)

From 416911aa7e05a94328bfb9f1d7a580f40a450603 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 3 Jul 2019 21:57:39 -0400
Subject: [PATCH 405/760] more rearranging of include file order to put
 implementation headers first

---
 src/LATTE/fix_latte.cpp                       |  2 +-
 src/MANYBODY/fix_qeq_comb.cpp                 |  2 +-
 src/MANYBODY/pair_adp.cpp                     |  2 +-
 src/MANYBODY/pair_airebo.cpp                  |  2 +-
 src/MANYBODY/pair_atm.cpp                     |  2 +-
 src/MANYBODY/pair_bop.cpp                     |  2 +-
 src/MANYBODY/pair_comb.cpp                    |  2 +-
 src/MANYBODY/pair_comb3.cpp                   |  2 +-
 src/MANYBODY/pair_eam.cpp                     |  2 +-
 src/MANYBODY/pair_eam_alloy.cpp               |  2 +-
 src/MANYBODY/pair_eam_cd.cpp                  |  2 +-
 src/MANYBODY/pair_eam_fs.cpp                  |  2 +-
 src/MANYBODY/pair_eim.cpp                     |  2 +-
 src/MANYBODY/pair_gw.cpp                      |  2 +-
 src/MANYBODY/pair_gw_zbl.cpp                  |  2 +-
 src/MANYBODY/pair_lcbop.cpp                   |  2 +-
 src/MANYBODY/pair_nb3b_harmonic.cpp           |  2 +-
 src/MANYBODY/pair_polymorphic.cpp             |  2 +-
 src/MANYBODY/pair_sw.cpp                      |  2 +-
 src/MANYBODY/pair_tersoff.cpp                 |  2 +-
 src/MANYBODY/pair_tersoff_mod.cpp             |  2 +-
 src/MANYBODY/pair_tersoff_mod_c.cpp           |  2 +-
 src/MANYBODY/pair_tersoff_zbl.cpp             |  2 +-
 src/MANYBODY/pair_vashishta.cpp               |  2 +-
 src/MANYBODY/pair_vashishta_table.cpp         |  2 +-
 src/MC/fix_atom_swap.cpp                      |  2 +-
 src/MC/fix_bond_break.cpp                     |  2 +-
 src/MC/fix_bond_create.cpp                    |  2 +-
 src/MC/fix_bond_swap.cpp                      |  2 +-
 src/MC/fix_gcmc.cpp                           |  2 +-
 src/MC/pair_dsmc.cpp                          |  2 +-
 src/MESSAGE/fix_client_md.cpp                 |  2 +-
 src/MESSAGE/message.cpp                       |  2 +-
 src/MESSAGE/server.cpp                        |  2 +-
 src/MESSAGE/server_md.cpp                     |  2 +-
 src/MISC/compute_msd_nongauss.cpp             |  2 +-
 src/MISC/compute_ti.cpp                       |  6 ++---
 src/MISC/dump_xtc.cpp                         |  2 +-
 src/MISC/fix_deposit.cpp                      |  2 +-
 src/MISC/fix_efield.cpp                       |  2 +-
 src/MISC/fix_evaporate.cpp                    |  2 +-
 src/MISC/fix_gld.cpp                          |  2 +-
 src/MISC/fix_oneway.cpp                       |  2 +-
 src/MISC/fix_orient_bcc.cpp                   |  2 +-
 src/MISC/fix_orient_fcc.cpp                   |  2 +-
 src/MISC/fix_thermal_conductivity.cpp         |  2 +-
 src/MISC/fix_ttm.cpp                          |  2 +-
 src/MISC/fix_viscosity.cpp                    |  2 +-
 src/MISC/pair_nm_cut.cpp                      |  2 +-
 src/MISC/pair_nm_cut_coul_cut.cpp             |  2 +-
 src/MISC/pair_nm_cut_coul_long.cpp            |  2 +-
 src/MISC/xdr_compat.cpp                       |  2 +-
 src/MOLECULE/angle_charmm.cpp                 |  2 +-
 src/MOLECULE/angle_cosine.cpp                 |  2 +-
 src/MOLECULE/angle_cosine_delta.cpp           |  2 +-
 src/MOLECULE/angle_cosine_periodic.cpp        |  2 +-
 src/MOLECULE/angle_cosine_squared.cpp         |  2 +-
 src/MOLECULE/angle_harmonic.cpp               |  2 +-
 src/MOLECULE/angle_table.cpp                  |  2 +-
 src/MOLECULE/atom_vec_angle.cpp               |  2 +-
 src/MOLECULE/atom_vec_bond.cpp                |  2 +-
 src/MOLECULE/atom_vec_full.cpp                |  2 +-
 src/MOLECULE/atom_vec_molecular.cpp           |  2 +-
 src/MOLECULE/atom_vec_template.cpp            |  2 +-
 src/MOLECULE/bond_fene.cpp                    |  2 +-
 src/MOLECULE/bond_fene_expand.cpp             |  2 +-
 src/MOLECULE/bond_gromos.cpp                  |  2 +-
 src/MOLECULE/bond_harmonic.cpp                |  2 +-
 src/MOLECULE/bond_morse.cpp                   |  2 +-
 src/MOLECULE/bond_nonlinear.cpp               |  2 +-
 src/MOLECULE/bond_quartic.cpp                 |  2 +-
 src/MOLECULE/bond_table.cpp                   |  2 +-
 src/MOLECULE/dihedral_charmm.cpp              |  2 +-
 src/MOLECULE/dihedral_charmmfsw.cpp           |  2 +-
 src/MOLECULE/dihedral_harmonic.cpp            |  2 +-
 src/MOLECULE/dihedral_helix.cpp               |  2 +-
 src/MOLECULE/dihedral_multi_harmonic.cpp      |  2 +-
 src/MOLECULE/dihedral_opls.cpp                |  2 +-
 src/MOLECULE/fix_cmap.cpp                     |  2 +-
 src/MOLECULE/improper_cvff.cpp                |  2 +-
 src/MOLECULE/improper_harmonic.cpp            |  2 +-
 src/MOLECULE/improper_umbrella.cpp            |  2 +-
 src/MOLECULE/pair_hbond_dreiding_lj.cpp       |  2 +-
 src/MOLECULE/pair_hbond_dreiding_morse.cpp    |  2 +-
 src/MOLECULE/pair_lj_charmm_coul_charmm.cpp   |  2 +-
 .../pair_lj_charmm_coul_charmm_implicit.cpp   |  2 +-
 .../pair_lj_charmmfsw_coul_charmmfsh.cpp      |  2 +-
 src/MOLECULE/pair_lj_cut_tip4p_cut.cpp        |  2 +-
 src/MOLECULE/pair_tip4p_cut.cpp               |  2 +-
 src/MPIIO/dump_atom_mpiio.cpp                 |  2 +-
 src/MPIIO/dump_cfg_mpiio.cpp                  |  2 +-
 src/MPIIO/dump_custom_mpiio.cpp               |  2 +-
 src/MPIIO/dump_xyz_mpiio.cpp                  |  2 +-
 src/MPIIO/restart_mpiio.cpp                   |  2 +-
 src/MSCG/fix_mscg.cpp                         |  2 +-
 src/OPT/pair_eam_opt.cpp                      |  2 +-
 src/OPT/pair_lj_charmm_coul_long_opt.cpp      |  2 +-
 src/OPT/pair_lj_cut_coul_long_opt.cpp         |  2 +-
 src/OPT/pair_lj_cut_opt.cpp                   |  2 +-
 src/OPT/pair_lj_cut_tip4p_long_opt.cpp        |  2 +-
 src/OPT/pair_lj_long_coul_long_opt.cpp        |  2 +-
 src/OPT/pair_morse_opt.cpp                    |  2 +-
 src/OPT/pair_ufm_opt.cpp                      |  2 +-
 src/PERI/atom_vec_peri.cpp                    |  2 +-
 src/PERI/compute_damage_atom.cpp              |  2 +-
 src/PERI/compute_dilatation_atom.cpp          |  2 +-
 src/PERI/compute_plasticity_atom.cpp          |  2 +-
 src/PERI/fix_peri_neigh.cpp                   |  2 +-
 src/PERI/pair_peri_eps.cpp                    |  2 +-
 src/PERI/pair_peri_lps.cpp                    |  2 +-
 src/PERI/pair_peri_pmb.cpp                    |  2 +-
 src/PERI/pair_peri_ves.cpp                    |  2 +-
 src/POEMS/fix_poems.cpp                       |  2 +-
 src/PYTHON/fix_python_invoke.cpp              |  2 +-
 src/PYTHON/fix_python_move.cpp                |  2 +-
 src/PYTHON/pair_python.cpp                    |  2 +-
 src/PYTHON/python_impl.cpp                    |  2 +-
 src/QEQ/fix_qeq.cpp                           |  2 +-
 src/QEQ/fix_qeq_dynamic.cpp                   |  2 +-
 src/QEQ/fix_qeq_fire.cpp                      |  2 +-
 src/QEQ/fix_qeq_point.cpp                     |  2 +-
 src/QEQ/fix_qeq_shielded.cpp                  |  2 +-
 src/QEQ/fix_qeq_slater.cpp                    |  2 +-
 src/REPLICA/compute_event_displace.cpp        |  2 +-
 src/REPLICA/fix_event.cpp                     |  2 +-
 src/REPLICA/fix_event_hyper.cpp               |  2 +-
 src/REPLICA/fix_event_prd.cpp                 |  2 +-
 src/REPLICA/fix_event_tad.cpp                 |  2 +-
 src/REPLICA/fix_hyper.cpp                     |  2 +-
 src/REPLICA/fix_hyper_global.cpp              |  2 +-
 src/REPLICA/fix_hyper_local.cpp               |  2 +-
 src/REPLICA/fix_neb.cpp                       |  2 +-
 src/REPLICA/hyper.cpp                         |  2 +-
 src/REPLICA/neb.cpp                           |  2 +-
 src/REPLICA/prd.cpp                           |  2 +-
 src/REPLICA/tad.cpp                           |  2 +-
 src/REPLICA/temper.cpp                        |  2 +-
 src/REPLICA/verlet_split.cpp                  |  2 +-
 src/RIGID/compute_erotate_rigid.cpp           |  2 +-
 src/RIGID/compute_ke_rigid.cpp                |  2 +-
 src/RIGID/compute_rigid_local.cpp             |  2 +-
 src/RIGID/fix_ehex.cpp                        |  2 +-
 src/RIGID/fix_rattle.cpp                      |  2 +-
 src/RIGID/fix_rigid.cpp                       |  2 +-
 src/RIGID/fix_rigid_nh.cpp                    |  2 +-
 src/RIGID/fix_rigid_nh_small.cpp              |  2 +-
 src/RIGID/fix_rigid_nph.cpp                   |  2 +-
 src/RIGID/fix_rigid_nph_small.cpp             |  2 +-
 src/RIGID/fix_rigid_npt.cpp                   |  2 +-
 src/RIGID/fix_rigid_npt_small.cpp             |  2 +-
 src/RIGID/fix_rigid_small.cpp                 |  2 +-
 src/RIGID/fix_shake.cpp                       |  2 +-
 src/SHOCK/fix_append_atoms.cpp                |  2 +-
 src/SHOCK/fix_msst.cpp                        |  2 +-
 src/SHOCK/fix_nphug.cpp                       |  2 +-
 src/SHOCK/fix_wall_piston.cpp                 |  2 +-
 src/SNAP/compute_sna_atom.cpp                 |  5 ++--
 src/SNAP/compute_snad_atom.cpp                |  5 ++--
 src/SNAP/compute_snav_atom.cpp                |  3 ++-
 src/SNAP/pair_snap.cpp                        |  2 +-
 src/SNAP/sna.cpp                              |  2 +-
 src/SPIN/atom_vec_spin.cpp                    |  2 +-
 src/SPIN/compute_spin.cpp                     |  2 +-
 src/SPIN/fix_langevin_spin.cpp                |  2 +-
 src/SPIN/fix_neb_spin.cpp                     |  2 +-
 src/SPIN/fix_nve_spin.cpp                     |  2 +-
 src/SPIN/fix_precession_spin.cpp              |  2 +-
 src/SPIN/fix_setforce_spin.cpp                |  2 +-
 src/SPIN/min_spin.cpp                         |  2 +-
 src/SPIN/neb_spin.cpp                         |  2 +-
 src/SPIN/pair_spin.cpp                        |  2 +-
 src/SPIN/pair_spin_dipole_cut.cpp             |  2 +-
 src/SPIN/pair_spin_dipole_long.cpp            |  2 +-
 src/SPIN/pair_spin_dmi.cpp                    |  2 +-
 src/SPIN/pair_spin_exchange.cpp               |  2 +-
 src/SPIN/pair_spin_magelec.cpp                |  2 +-
 src/SPIN/pair_spin_neel.cpp                   |  2 +-
 src/SRD/fix_srd.cpp                           |  2 +-
 src/SRD/fix_wall_srd.cpp                      |  2 +-
 src/USER-ADIOS/dump_atom_adios.cpp            |  2 +-
 src/USER-ADIOS/dump_custom_adios.cpp          |  4 +--
 src/USER-ATC/fix_atc.cpp                      | 10 +++----
 src/USER-AWPMD/atom_vec_wavepacket.cpp        |  2 +-
 src/USER-AWPMD/fix_nve_awpmd.cpp              |  2 +-
 src/USER-AWPMD/pair_awpmd_cut.cpp             |  2 +-
 src/USER-BOCS/compute_pressure_bocs.cpp       |  2 +-
 src/USER-BOCS/fix_bocs.cpp                    |  2 +-
 src/USER-CGDNA/bond_oxdna2_fene.cpp           |  2 +-
 src/USER-CGDNA/bond_oxdna_fene.cpp            |  2 +-
 src/USER-CGDNA/fix_nve_dot.cpp                |  2 +-
 src/USER-CGDNA/fix_nve_dotc_langevin.cpp      |  2 +-
 src/USER-CGDNA/pair_oxdna2_coaxstk.cpp        |  2 +-
 src/USER-CGDNA/pair_oxdna2_dh.cpp             |  2 +-
 src/USER-CGDNA/pair_oxdna2_excv.cpp           |  2 +-
 src/USER-CGDNA/pair_oxdna2_stk.cpp            |  2 +-
 src/USER-CGDNA/pair_oxdna_coaxstk.cpp         |  2 +-
 src/USER-CGDNA/pair_oxdna_excv.cpp            |  2 +-
 src/USER-CGDNA/pair_oxdna_hbond.cpp           |  2 +-
 src/USER-CGDNA/pair_oxdna_stk.cpp             |  2 +-
 src/USER-CGDNA/pair_oxdna_xstk.cpp            |  2 +-
 src/USER-CGSDK/angle_sdk.cpp                  |  2 +-
 src/USER-CGSDK/pair_lj_sdk.cpp                |  2 +-
 src/USER-CGSDK/pair_lj_sdk_coul_long.cpp      |  2 +-
 src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp       |  2 +-
 src/USER-COLVARS/colvarproxy_lammps.cpp       | 26 +++++++++----------
 src/USER-COLVARS/fix_colvars.cpp              |  2 +-
 src/USER-COLVARS/group_ndx.cpp                |  5 ++--
 src/USER-COLVARS/ndx_group.cpp                |  7 +++--
 208 files changed, 234 insertions(+), 235 deletions(-)

diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp
index 645b298e09..7d4e89272d 100644
--- a/src/LATTE/fix_latte.cpp
+++ b/src/LATTE/fix_latte.cpp
@@ -15,9 +15,9 @@
    Contributing author: Christian Negre (LANL)
 ------------------------------------------------------------------------- */
 
+#include "fix_latte.h"
 #include <cstdio>
 #include <cstring>
-#include "fix_latte.h"
 #include "atom.h"
 #include "comm.h"
 #include "update.h"
diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp
index 5019e7711a..9e9bbcc9d6 100644
--- a/src/MANYBODY/fix_qeq_comb.cpp
+++ b/src/MANYBODY/fix_qeq_comb.cpp
@@ -15,13 +15,13 @@
    Contributing authors: Ray Shan (Sandia, tnshan@sandia.gov)
 ------------------------------------------------------------------------- */
 
+#include "fix_qeq_comb.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include "pair_comb.h"
 #include "pair_comb3.h"
-#include "fix_qeq_comb.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp
index 68511b8709..8051f97634 100644
--- a/src/MANYBODY/pair_adp.cpp
+++ b/src/MANYBODY/pair_adp.cpp
@@ -16,11 +16,11 @@
                          Chandra Veer Singh (Cornell)
 ------------------------------------------------------------------------- */
 
+#include "pair_adp.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_adp.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index e3c5a1627b..fd2016b7a7 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -20,12 +20,12 @@
      Thomas C. O'Connor (JHU) 2014
 ------------------------------------------------------------------------- */
 
+#include "pair_airebo.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <mpi.h>
-#include "pair_airebo.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "force.h"
diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp
index c157e0763c..ba68033721 100644
--- a/src/MANYBODY/pair_atm.cpp
+++ b/src/MANYBODY/pair_atm.cpp
@@ -15,8 +15,8 @@
    Contributing author: Sergey Lishchuk
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_atm.h"
+#include <cmath>
 #include "atom.h"
 #include "citeme.h"
 #include "comm.h"
diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index ac157e071c..27c24ce3d7 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -32,12 +32,12 @@
    Rules"_http://lammps.sandia.gov/open_source.html
 ------------------------------------------------------------------------- */
 
+#include "pair_bop.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <mpi.h>
-#include "pair_bop.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_request.h"
diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp
index 980aa84b2a..b9a17eeb35 100644
--- a/src/MANYBODY/pair_comb.cpp
+++ b/src/MANYBODY/pair_comb.cpp
@@ -18,11 +18,11 @@
    and Aidan Thompson's Tersoff code in LAMMPS
 ------------------------------------------------------------------------- */
 
+#include "pair_comb.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_comb.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index 097f235ff2..846ef7d4b9 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -17,11 +17,11 @@
                       Dundar Yilmaz (dundar.yilmaz@zirve.edu.tr)
 ------------------------------------------------------------------------- */
 
+#include "pair_comb3.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_comb3.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index b7957349b6..e6476b78c5 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Stephen Foiles (SNL), Murray Daw (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_eam.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_eam.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp
index c004030240..7aae786720 100644
--- a/src/MANYBODY/pair_eam_alloy.cpp
+++ b/src/MANYBODY/pair_eam_alloy.cpp
@@ -15,10 +15,10 @@
    Contributing authors: Stephen Foiles (SNL), Murray Daw (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_eam_alloy.h"
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_eam_alloy.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/MANYBODY/pair_eam_cd.cpp b/src/MANYBODY/pair_eam_cd.cpp
index c111c6d950..55ad597cce 100644
--- a/src/MANYBODY/pair_eam_cd.cpp
+++ b/src/MANYBODY/pair_eam_cd.cpp
@@ -17,11 +17,11 @@
                         Germany Department of Materials Science
 ------------------------------------------------------------------------- */
 
+#include "pair_eam_cd.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_eam_cd.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp
index bbda84fdf1..7b13988d0c 100644
--- a/src/MANYBODY/pair_eam_fs.cpp
+++ b/src/MANYBODY/pair_eam_fs.cpp
@@ -15,10 +15,10 @@
    Contributing authors: Tim Lau (MIT)
 ------------------------------------------------------------------------- */
 
+#include "pair_eam_fs.h"
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_eam_fs.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp
index f1c028ef38..58cb1fd2e0 100644
--- a/src/MANYBODY/pair_eim.cpp
+++ b/src/MANYBODY/pair_eim.cpp
@@ -15,11 +15,11 @@
    Contributing author: Xiaowang Zhou (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_eim.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_eim.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp
index e4b74f7a29..07e9201f94 100644
--- a/src/MANYBODY/pair_gw.cpp
+++ b/src/MANYBODY/pair_gw.cpp
@@ -16,11 +16,11 @@
    based on PairTersoff by Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_gw.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_gw.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/MANYBODY/pair_gw_zbl.cpp b/src/MANYBODY/pair_gw_zbl.cpp
index f3dd1bc04b..cd83727ed3 100644
--- a/src/MANYBODY/pair_gw_zbl.cpp
+++ b/src/MANYBODY/pair_gw_zbl.cpp
@@ -16,11 +16,11 @@
    Based on PairTersoffZBL by Aidan Thompson (SNL) and David Farrell (NWU)
 ------------------------------------------------------------------------- */
 
+#include "pair_gw_zbl.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_gw_zbl.h"
 #include "atom.h"
 #include "update.h"
 #include "neighbor.h"
diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp
index 05cdea8055..b0240978a9 100644
--- a/src/MANYBODY/pair_lcbop.cpp
+++ b/src/MANYBODY/pair_lcbop.cpp
@@ -16,12 +16,12 @@
      based on pair_airebo by Ase Henry (MIT)
 ------------------------------------------------------------------------- */
 
+#include "pair_lcbop.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <mpi.h>
-#include "pair_lcbop.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_request.h"
diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp
index a61b403459..ac20c3e61f 100644
--- a/src/MANYBODY/pair_nb3b_harmonic.cpp
+++ b/src/MANYBODY/pair_nb3b_harmonic.cpp
@@ -16,11 +16,11 @@
    (based on Stillinger-Weber pair style)
 ------------------------------------------------------------------------- */
 
+#include "pair_nb3b_harmonic.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_nb3b_harmonic.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_request.h"
diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp
index d3aca4e889..0cca50823d 100644
--- a/src/MANYBODY/pair_polymorphic.cpp
+++ b/src/MANYBODY/pair_polymorphic.cpp
@@ -16,11 +16,11 @@
    This modifies from pair_tersoff.cpp by Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_polymorphic.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_polymorphic.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index 5a148fb152..ea47fc97c3 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -15,11 +15,11 @@
    Contributing author: Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_sw.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_sw.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_request.h"
diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp
index 213b1037bb..9d7f804f9a 100644
--- a/src/MANYBODY/pair_tersoff.cpp
+++ b/src/MANYBODY/pair_tersoff.cpp
@@ -15,11 +15,11 @@
    Contributing author: Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_tersoff.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_tersoff.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp
index e8fdecfe01..df3c41fc33 100644
--- a/src/MANYBODY/pair_tersoff_mod.cpp
+++ b/src/MANYBODY/pair_tersoff_mod.cpp
@@ -16,11 +16,11 @@
                         Vitaly Dozhdikov (JIHT of RAS) - MOD addition
 ------------------------------------------------------------------------- */
 
+#include "pair_tersoff_mod.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_tersoff_mod.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp
index 4a5904c106..d34291f6cd 100644
--- a/src/MANYBODY/pair_tersoff_mod_c.cpp
+++ b/src/MANYBODY/pair_tersoff_mod_c.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ganga P Purja Pun (George Mason University, Fairfax)
 ------------------------------------------------------------------------- */
 
+#include "pair_tersoff_mod_c.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_tersoff_mod_c.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp
index 353e3d2264..6a8aa40782 100644
--- a/src/MANYBODY/pair_tersoff_zbl.cpp
+++ b/src/MANYBODY/pair_tersoff_zbl.cpp
@@ -16,11 +16,11 @@
                         David Farrell (NWU) - ZBL addition
 ------------------------------------------------------------------------- */
 
+#include "pair_tersoff_zbl.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_tersoff_zbl.h"
 #include "atom.h"
 #include "update.h"
 #include "neighbor.h"
diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp
index 3d4b1d900e..5055dadfaf 100644
--- a/src/MANYBODY/pair_vashishta.cpp
+++ b/src/MANYBODY/pair_vashishta.cpp
@@ -16,11 +16,11 @@
                          Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_vashishta.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_vashishta.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_request.h"
diff --git a/src/MANYBODY/pair_vashishta_table.cpp b/src/MANYBODY/pair_vashishta_table.cpp
index d4eaa59f1a..726e0f83f1 100644
--- a/src/MANYBODY/pair_vashishta_table.cpp
+++ b/src/MANYBODY/pair_vashishta_table.cpp
@@ -15,11 +15,11 @@
    Contributing author: Anders Hafreager (UiO), andershaf@gmail.com
 ------------------------------------------------------------------------- */
 
+#include "pair_vashishta_table.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_vashishta_table.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_request.h"
diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 7d817ffbb1..c14efcca46 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -16,11 +16,11 @@
                          Alexander Stukowski
 ------------------------------------------------------------------------- */
 
+#include "fix_atom_swap.h"
 #include <cmath>
 #include <cfloat>
 #include <cstdlib>
 #include <cstring>
-#include "fix_atom_swap.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "atom_vec_hybrid.h"
diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp
index 05edc0509e..1b07395f1e 100644
--- a/src/MC/fix_bond_break.cpp
+++ b/src/MC/fix_bond_break.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_bond_break.h"
 #include <cmath>
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
-#include "fix_bond_break.h"
 #include "update.h"
 #include "respa.h"
 #include "atom.h"
diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp
index e1dd18cb5b..d2d93b67f6 100644
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_bond_create.h"
 #include <cmath>
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
-#include "fix_bond_create.h"
 #include "update.h"
 #include "respa.h"
 #include "atom.h"
diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp
index 5da2b845d6..187c552416 100644
--- a/src/MC/fix_bond_swap.cpp
+++ b/src/MC/fix_bond_swap.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_bond_swap.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_bond_swap.h"
 #include "atom.h"
 #include "force.h"
 #include "pair.h"
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 4e48b71611..8fe6042c2e 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -15,10 +15,10 @@
    Contributing author: Paul Crozier, Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_gcmc.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_gcmc.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "atom_vec_hybrid.h"
diff --git a/src/MC/pair_dsmc.cpp b/src/MC/pair_dsmc.cpp
index c71eaa2295..cf48706133 100644
--- a/src/MC/pair_dsmc.cpp
+++ b/src/MC/pair_dsmc.cpp
@@ -15,12 +15,12 @@
    Contributing authors: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_dsmc.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <climits>
-#include "pair_dsmc.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/MESSAGE/fix_client_md.cpp b/src/MESSAGE/fix_client_md.cpp
index 727481dcc0..7d4ae13f0f 100644
--- a/src/MESSAGE/fix_client_md.cpp
+++ b/src/MESSAGE/fix_client_md.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_client_md.h"
 #include <cstdio>
 #include <cstring>
-#include "fix_client_md.h"
 #include "update.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/MESSAGE/message.cpp b/src/MESSAGE/message.cpp
index 61221ca26e..f8fc349746 100644
--- a/src/MESSAGE/message.cpp
+++ b/src/MESSAGE/message.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "message.h"
+#include <cstring>
 #include "error.h"
 
 // CSlib interface
diff --git a/src/MESSAGE/server.cpp b/src/MESSAGE/server.cpp
index f587fb76df..dbcec08488 100644
--- a/src/MESSAGE/server.cpp
+++ b/src/MESSAGE/server.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "server.h"
+#include <cstring>
 #include "error.h"
 
 // customize by adding a new server protocol include and enum
diff --git a/src/MESSAGE/server_md.cpp b/src/MESSAGE/server_md.cpp
index bef327616e..e16095ad4c 100644
--- a/src/MESSAGE/server_md.cpp
+++ b/src/MESSAGE/server_md.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "server_md.h"
 #include <mpi.h>
 #include <cstring>
-#include "server_md.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "update.h"
diff --git a/src/MISC/compute_msd_nongauss.cpp b/src/MISC/compute_msd_nongauss.cpp
index f6291f4204..e02dd633cb 100644
--- a/src/MISC/compute_msd_nongauss.cpp
+++ b/src/MISC/compute_msd_nongauss.cpp
@@ -15,8 +15,8 @@
    Contributing authors: Rob Hoy
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_msd_nongauss.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "group.h"
diff --git a/src/MISC/compute_ti.cpp b/src/MISC/compute_ti.cpp
index d2e43a9f69..266263785f 100644
--- a/src/MISC/compute_ti.cpp
+++ b/src/MISC/compute_ti.cpp
@@ -15,10 +15,10 @@
    Contributing author: Sai Jayaraman (University of Notre Dame)
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include "atom.h"
-#include <cstring>
 #include "compute_ti.h"
+#include <mpi.h>
+#include <cstring>
+#include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "domain.h"
diff --git a/src/MISC/dump_xtc.cpp b/src/MISC/dump_xtc.cpp
index a82cba20bd..7abe4c4093 100644
--- a/src/MISC/dump_xtc.cpp
+++ b/src/MISC/dump_xtc.cpp
@@ -22,12 +22,12 @@
                            support for groups
 ------------------------------------------------------------------------- */
 
+#include "dump_xtc.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <climits>
-#include "dump_xtc.h"
 #include "domain.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp
index 66aed34846..22a144da60 100644
--- a/src/MISC/fix_deposit.cpp
+++ b/src/MISC/fix_deposit.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_deposit.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "fix_deposit.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
diff --git a/src/MISC/fix_efield.cpp b/src/MISC/fix_efield.cpp
index 004c8ad7bc..87ece82f57 100644
--- a/src/MISC/fix_efield.cpp
+++ b/src/MISC/fix_efield.cpp
@@ -16,10 +16,10 @@
                         Stan Moore (Sandia) for dipole terms
 ------------------------------------------------------------------------- */
 
+#include "fix_efield.h"
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
-#include "fix_efield.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/MISC/fix_evaporate.cpp b/src/MISC/fix_evaporate.cpp
index 1bf7a15f1f..e2c7844853 100644
--- a/src/MISC/fix_evaporate.cpp
+++ b/src/MISC/fix_evaporate.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_evaporate.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "fix_evaporate.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
diff --git a/src/MISC/fix_gld.cpp b/src/MISC/fix_gld.cpp
index 2bf02889a5..265ee4fb09 100644
--- a/src/MISC/fix_gld.cpp
+++ b/src/MISC/fix_gld.cpp
@@ -16,10 +16,10 @@
                          Andrew Baczewski (Michigan State/SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_gld.h"
 #include <cmath>
 #include <cstdio>
 #include <cstring>
-#include "fix_gld.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "force.h"
diff --git a/src/MISC/fix_oneway.cpp b/src/MISC/fix_oneway.cpp
index 73853775a3..fcf5a7a0bd 100644
--- a/src/MISC/fix_oneway.cpp
+++ b/src/MISC/fix_oneway.cpp
@@ -15,8 +15,8 @@
    Contributing author: Axel Kohlmeyer (ICTP, Italy)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_oneway.h"
+#include <cstring>
 #include "atom.h"
 #include "domain.h"
 #include "error.h"
diff --git a/src/MISC/fix_orient_bcc.cpp b/src/MISC/fix_orient_bcc.cpp
index 02cce5a014..a300631658 100644
--- a/src/MISC/fix_orient_bcc.cpp
+++ b/src/MISC/fix_orient_bcc.cpp
@@ -18,11 +18,11 @@
             (https://dx.doi.org/10.6084/m9.figshare.1488628.v1
 ------------------------------------------------------------------------- */
 
+#include "fix_orient_bcc.h"
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
 #include <mpi.h>
-#include "fix_orient_bcc.h"
 #include "atom.h"
 #include "update.h"
 #include "respa.h"
diff --git a/src/MISC/fix_orient_fcc.cpp b/src/MISC/fix_orient_fcc.cpp
index fc827ceb8f..d898f95d2c 100644
--- a/src/MISC/fix_orient_fcc.cpp
+++ b/src/MISC/fix_orient_fcc.cpp
@@ -15,11 +15,11 @@
    Contributing authors: Koenraad Janssens and David Olmsted (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_orient_fcc.h"
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
 #include <mpi.h>
-#include "fix_orient_fcc.h"
 #include "atom.h"
 #include "update.h"
 #include "respa.h"
diff --git a/src/MISC/fix_thermal_conductivity.cpp b/src/MISC/fix_thermal_conductivity.cpp
index f1aec3ff69..8da303c8ab 100644
--- a/src/MISC/fix_thermal_conductivity.cpp
+++ b/src/MISC/fix_thermal_conductivity.cpp
@@ -16,11 +16,11 @@
                         for swapping atoms of different masses
 ------------------------------------------------------------------------- */
 
+#include "fix_thermal_conductivity.h"
 #include <cmath>
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
-#include "fix_thermal_conductivity.h"
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/MISC/fix_ttm.cpp b/src/MISC/fix_ttm.cpp
index 170103b0d0..06de732de6 100644
--- a/src/MISC/fix_ttm.cpp
+++ b/src/MISC/fix_ttm.cpp
@@ -16,11 +16,11 @@
                          Carolyn Phillips (University of Michigan)
 ------------------------------------------------------------------------- */
 
+#include "fix_ttm.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
-#include "fix_ttm.h"
 #include "atom.h"
 #include "force.h"
 #include "update.h"
diff --git a/src/MISC/fix_viscosity.cpp b/src/MISC/fix_viscosity.cpp
index 8e33c1c614..52107954c2 100644
--- a/src/MISC/fix_viscosity.cpp
+++ b/src/MISC/fix_viscosity.cpp
@@ -16,11 +16,11 @@
                         for swapping atoms of different masses
 ------------------------------------------------------------------------- */
 
+#include "fix_viscosity.h"
 #include <cmath>
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
-#include "fix_viscosity.h"
 #include "atom.h"
 #include "domain.h"
 #include "modify.h"
diff --git a/src/MISC/pair_nm_cut.cpp b/src/MISC/pair_nm_cut.cpp
index 124832b63e..9b8c36da3a 100644
--- a/src/MISC/pair_nm_cut.cpp
+++ b/src/MISC/pair_nm_cut.cpp
@@ -15,11 +15,11 @@
    Contributing Author: Julien Devemy (ICCF)
 ------------------------------------------------------------------------- */
 
+#include "pair_nm_cut.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_nm_cut.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/MISC/pair_nm_cut_coul_cut.cpp b/src/MISC/pair_nm_cut_coul_cut.cpp
index a8428ab980..069c363817 100644
--- a/src/MISC/pair_nm_cut_coul_cut.cpp
+++ b/src/MISC/pair_nm_cut_coul_cut.cpp
@@ -15,11 +15,11 @@
    Contributing Author: Julien Devemy (ICCF)
 ------------------------------------------------------------------------- */
 
+#include "pair_nm_cut_coul_cut.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_nm_cut_coul_cut.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/MISC/pair_nm_cut_coul_long.cpp b/src/MISC/pair_nm_cut_coul_long.cpp
index af21f02881..b3d42b05f8 100644
--- a/src/MISC/pair_nm_cut_coul_long.cpp
+++ b/src/MISC/pair_nm_cut_coul_long.cpp
@@ -15,11 +15,11 @@
    Contributing Author: Julien Devemy (ICCF)
 ------------------------------------------------------------------------- */
 
+#include "pair_nm_cut_coul_long.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_nm_cut_coul_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/MISC/xdr_compat.cpp b/src/MISC/xdr_compat.cpp
index 2d8d0ce7e5..e124d52d7b 100644
--- a/src/MISC/xdr_compat.cpp
+++ b/src/MISC/xdr_compat.cpp
@@ -1,7 +1,7 @@
+#include "xdr_compat.h"
 #include <cstdlib>
 #include <climits>
 #include <cstring>
-#include "xdr_compat.h"
 
 /* This file is needed for systems, that do not provide XDR support
  * in their system libraries. It was written for windows, but will
diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp
index efd1c682f7..fb0afd78c3 100644
--- a/src/MOLECULE/angle_charmm.cpp
+++ b/src/MOLECULE/angle_charmm.cpp
@@ -15,9 +15,9 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "angle_charmm.h"
 #include <cmath>
 #include <cstdlib>
-#include "angle_charmm.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp
index 6e1b9fa2fb..aff5130323 100644
--- a/src/MOLECULE/angle_cosine.cpp
+++ b/src/MOLECULE/angle_cosine.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "angle_cosine.h"
 #include <cmath>
 #include <cstdlib>
-#include "angle_cosine.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/angle_cosine_delta.cpp b/src/MOLECULE/angle_cosine_delta.cpp
index eca10970f2..13ed00b327 100644
--- a/src/MOLECULE/angle_cosine_delta.cpp
+++ b/src/MOLECULE/angle_cosine_delta.cpp
@@ -15,9 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U), akohlmey at gmail.com
 ------------------------------------------------------------------------- */
 
+#include "angle_cosine_delta.h"
 #include <cmath>
 #include <cstdlib>
-#include "angle_cosine_delta.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/angle_cosine_periodic.cpp b/src/MOLECULE/angle_cosine_periodic.cpp
index cb0a26871a..9f7c02cabc 100644
--- a/src/MOLECULE/angle_cosine_periodic.cpp
+++ b/src/MOLECULE/angle_cosine_periodic.cpp
@@ -15,9 +15,9 @@
    Contributing author: Tod A Pascal (Caltech)
 ------------------------------------------------------------------------- */
 
+#include "angle_cosine_periodic.h"
 #include <cmath>
 #include <cstdlib>
-#include "angle_cosine_periodic.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp
index 28d63344a4..789a536c98 100644
--- a/src/MOLECULE/angle_cosine_squared.cpp
+++ b/src/MOLECULE/angle_cosine_squared.cpp
@@ -15,9 +15,9 @@
    Contributing author: Naveen Michaud-Agrawal (Johns Hopkins U)
 ------------------------------------------------------------------------- */
 
+#include "angle_cosine_squared.h"
 #include <cmath>
 #include <cstdlib>
-#include "angle_cosine_squared.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp
index 48b493d9b2..b626bdfae5 100644
--- a/src/MOLECULE/angle_harmonic.cpp
+++ b/src/MOLECULE/angle_harmonic.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "angle_harmonic.h"
 #include <cmath>
 #include <cstdlib>
-#include "angle_harmonic.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp
index c18b4c43b0..ce7fcdcaf2 100644
--- a/src/MOLECULE/angle_table.cpp
+++ b/src/MOLECULE/angle_table.cpp
@@ -15,10 +15,10 @@
    Contributing author: Chuanfu Luo (luochuanfu@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include "angle_table.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "angle_table.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp
index 6eb5b50fd2..f3c48aa87a 100644
--- a/src/MOLECULE/atom_vec_angle.cpp
+++ b/src/MOLECULE/atom_vec_angle.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_angle.h"
+#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp
index 6a7b3585b4..b0f76adc45 100644
--- a/src/MOLECULE/atom_vec_bond.cpp
+++ b/src/MOLECULE/atom_vec_bond.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_bond.h"
+#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp
index d682abf799..c9b2402062 100644
--- a/src/MOLECULE/atom_vec_full.cpp
+++ b/src/MOLECULE/atom_vec_full.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_full.h"
+#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp
index cdd3f02505..524f7bcb0d 100644
--- a/src/MOLECULE/atom_vec_molecular.cpp
+++ b/src/MOLECULE/atom_vec_molecular.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_molecular.h"
+#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp
index 3172804b95..6a12027b7b 100644
--- a/src/MOLECULE/atom_vec_template.cpp
+++ b/src/MOLECULE/atom_vec_template.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_template.h"
 #include <cstring>
 #include <cstdlib>
-#include "atom_vec_template.h"
 #include "atom.h"
 #include "molecule.h"
 #include "comm.h"
diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp
index c023a7e81e..d4f2a4010e 100644
--- a/src/MOLECULE/bond_fene.cpp
+++ b/src/MOLECULE/bond_fene.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "bond_fene.h"
 #include <cmath>
 #include <cstdlib>
-#include "bond_fene.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp
index b1bfdc6a1b..3e4ceab42c 100644
--- a/src/MOLECULE/bond_fene_expand.cpp
+++ b/src/MOLECULE/bond_fene_expand.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "bond_fene_expand.h"
 #include <cmath>
 #include <cstdlib>
-#include "bond_fene_expand.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp
index f65adeb2cb..44e99d8fe0 100644
--- a/src/MOLECULE/bond_gromos.cpp
+++ b/src/MOLECULE/bond_gromos.cpp
@@ -15,10 +15,10 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "bond_gromos.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "bond_gromos.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp
index cb8434ce6e..bbbad4102d 100644
--- a/src/MOLECULE/bond_harmonic.cpp
+++ b/src/MOLECULE/bond_harmonic.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "bond_harmonic.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "bond_harmonic.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp
index 91dd2dbc49..af476d6fe8 100644
--- a/src/MOLECULE/bond_morse.cpp
+++ b/src/MOLECULE/bond_morse.cpp
@@ -15,9 +15,9 @@
    Contributing author: Jeff Greathouse (SNL)
 ------------------------------------------------------------------------- */
 
+#include "bond_morse.h"
 #include <cmath>
 #include <cstdlib>
-#include "bond_morse.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/bond_nonlinear.cpp b/src/MOLECULE/bond_nonlinear.cpp
index 9999ead47f..89ddb7b118 100644
--- a/src/MOLECULE/bond_nonlinear.cpp
+++ b/src/MOLECULE/bond_nonlinear.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "bond_nonlinear.h"
 #include <cmath>
 #include <cstdlib>
-#include "bond_nonlinear.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp
index 895202ff00..34b3ad8288 100644
--- a/src/MOLECULE/bond_quartic.cpp
+++ b/src/MOLECULE/bond_quartic.cpp
@@ -15,9 +15,9 @@
    Contributing authors: Chris Lorenz and Mark Stevens (SNL)
 ------------------------------------------------------------------------- */
 
+#include "bond_quartic.h"
 #include <cmath>
 #include <cstdlib>
-#include "bond_quartic.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp
index 10851774d7..e80baee6e8 100644
--- a/src/MOLECULE/bond_table.cpp
+++ b/src/MOLECULE/bond_table.cpp
@@ -15,10 +15,10 @@
    Contributing author: Chuanfu Luo (luochuanfu@gmail.com)
 ------------------------------------------------------------------------- */
 
+#include "bond_table.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "bond_table.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp
index 68c62eb4fd..1905c14358 100644
--- a/src/MOLECULE/dihedral_charmm.cpp
+++ b/src/MOLECULE/dihedral_charmm.cpp
@@ -15,11 +15,11 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "dihedral_charmm.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "dihedral_charmm.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp
index f65d01e9ed..9b02b908d6 100644
--- a/src/MOLECULE/dihedral_charmmfsw.cpp
+++ b/src/MOLECULE/dihedral_charmmfsw.cpp
@@ -18,11 +18,11 @@
      with additional assistance from Robert A. Latour, Clemson University
 ------------------------------------------------------------------------- */
 
+#include "dihedral_charmmfsw.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "dihedral_charmmfsw.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp
index ddb94dc571..159636ecd5 100644
--- a/src/MOLECULE/dihedral_harmonic.cpp
+++ b/src/MOLECULE/dihedral_harmonic.cpp
@@ -15,10 +15,10 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "dihedral_harmonic.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
-#include "dihedral_harmonic.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
diff --git a/src/MOLECULE/dihedral_helix.cpp b/src/MOLECULE/dihedral_helix.cpp
index d19731c097..a7d2aba1d6 100644
--- a/src/MOLECULE/dihedral_helix.cpp
+++ b/src/MOLECULE/dihedral_helix.cpp
@@ -16,10 +16,10 @@
                          Mark Stevens (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "dihedral_helix.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
-#include "dihedral_helix.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp
index 04e7bbb627..ba98cf6ddf 100644
--- a/src/MOLECULE/dihedral_multi_harmonic.cpp
+++ b/src/MOLECULE/dihedral_multi_harmonic.cpp
@@ -15,9 +15,9 @@
    Contributing author: Mathias Puetz (SNL) and friends
 ------------------------------------------------------------------------- */
 
+#include "dihedral_multi_harmonic.h"
 #include <cmath>
 #include <cstdlib>
-#include "dihedral_multi_harmonic.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp
index 293245e411..d68eba0bec 100644
--- a/src/MOLECULE/dihedral_opls.cpp
+++ b/src/MOLECULE/dihedral_opls.cpp
@@ -15,9 +15,9 @@
    Contributing author: Mark Stevens (SNL)
 ------------------------------------------------------------------------- */
 
+#include "dihedral_opls.h"
 #include <cmath>
 #include <cstdlib>
-#include "dihedral_opls.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp
index 3395c7ef14..3d5bf90bdc 100644
--- a/src/MOLECULE/fix_cmap.cpp
+++ b/src/MOLECULE/fix_cmap.cpp
@@ -27,12 +27,12 @@
    - MacKerell et al., J. Comput. Chem. 25(2004):1400-1415.
 ------------------------------------------------------------------------- */
 
+#include "fix_cmap.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include <cstdio>
-#include "fix_cmap.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "update.h"
diff --git a/src/MOLECULE/improper_cvff.cpp b/src/MOLECULE/improper_cvff.cpp
index 01e9729e80..fd24ab69c3 100644
--- a/src/MOLECULE/improper_cvff.cpp
+++ b/src/MOLECULE/improper_cvff.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "improper_cvff.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
-#include "improper_cvff.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp
index c5421fffdb..936c22e94a 100644
--- a/src/MOLECULE/improper_harmonic.cpp
+++ b/src/MOLECULE/improper_harmonic.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "improper_harmonic.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
-#include "improper_harmonic.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
diff --git a/src/MOLECULE/improper_umbrella.cpp b/src/MOLECULE/improper_umbrella.cpp
index 3de46df0f3..2e41ac6493 100644
--- a/src/MOLECULE/improper_umbrella.cpp
+++ b/src/MOLECULE/improper_umbrella.cpp
@@ -15,10 +15,10 @@
    Contributing author: Tod A Pascal (Caltech)
 ------------------------------------------------------------------------- */
 
+#include "improper_umbrella.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
-#include "improper_umbrella.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp
index ddc1110081..58666f27d1 100644
--- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp
+++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp
@@ -15,11 +15,11 @@
    Contributing author: Tod A Pascal (Caltech)
 ------------------------------------------------------------------------- */
 
+#include "pair_hbond_dreiding_lj.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_hbond_dreiding_lj.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp
index 055f0ed46b..120a2d8d55 100644
--- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp
+++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp
@@ -15,11 +15,11 @@
    Contributing author: Tod A Pascal (Caltech)
 ------------------------------------------------------------------------- */
 
+#include "pair_hbond_dreiding_morse.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_hbond_dreiding_morse.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
index af4611e014..c9becb75c3 100644
--- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
+++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
@@ -15,11 +15,11 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_charmm_coul_charmm.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_charmm_coul_charmm.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp
index d68d5e8f6d..a2be2936b2 100644
--- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp
+++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_charmm_coul_charmm_implicit.h"
 #include <cmath>
 #include <cstring>
-#include "pair_lj_charmm_coul_charmm_implicit.h"
 #include "atom.h"
 #include "force.h"
 #include "neigh_list.h"
diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
index 0e1cbd85a5..f2f16c88ce 100644
--- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
+++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
@@ -19,11 +19,11 @@
      with additional assistance from Robert A. Latour, Clemson University
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_charmmfsw_coul_charmmfsh.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_charmmfsw_coul_charmmfsh.h"
 #include "atom.h"
 #include "update.h"
 #include "comm.h"
diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
index 2b3d2c60f5..5bb82d7635 100644
--- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
+++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
@@ -15,10 +15,10 @@
    Contributing author: Pavel Elkind (Gothenburg University)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_tip4p_cut.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_tip4p_cut.h"
 #include "atom.h"
 #include "force.h"
 #include "neighbor.h"
diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp
index e6fb9aab99..1511c09384 100644
--- a/src/MOLECULE/pair_tip4p_cut.cpp
+++ b/src/MOLECULE/pair_tip4p_cut.cpp
@@ -15,9 +15,9 @@
    Contributing author: Pavel Elkind (Gothenburg University)
 ------------------------------------------------------------------------- */
 
+#include "pair_tip4p_cut.h"
 #include <cmath>
 #include <cstdlib>
-#include "pair_tip4p_cut.h"
 #include "atom.h"
 #include "force.h"
 #include "neighbor.h"
diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp
index f2f2991442..cde5b6258b 100644
--- a/src/MPIIO/dump_atom_mpiio.cpp
+++ b/src/MPIIO/dump_atom_mpiio.cpp
@@ -15,8 +15,8 @@
    Contributing author: Paul Coffman (IBM)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "dump_atom_mpiio.h"
+#include <cstring>
 #include "domain.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/MPIIO/dump_cfg_mpiio.cpp b/src/MPIIO/dump_cfg_mpiio.cpp
index c580d2e7af..90f92d094d 100644
--- a/src/MPIIO/dump_cfg_mpiio.cpp
+++ b/src/MPIIO/dump_cfg_mpiio.cpp
@@ -15,10 +15,10 @@
    Contributing author: Paul Coffman (IBM)
 ------------------------------------------------------------------------- */
 
+#include "dump_cfg_mpiio.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "dump_cfg_mpiio.h"
 #include "atom.h"
 #include "domain.h"
 #include "comm.h"
diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp
index 3650ca994e..5838c61124 100644
--- a/src/MPIIO/dump_custom_mpiio.cpp
+++ b/src/MPIIO/dump_custom_mpiio.cpp
@@ -15,10 +15,10 @@
    Contributing author: Paul Coffman (IBM)
 ------------------------------------------------------------------------- */
 
+#include "dump_custom_mpiio.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "dump_custom_mpiio.h"
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp
index f15d340cd1..7b647561bf 100644
--- a/src/MPIIO/dump_xyz_mpiio.cpp
+++ b/src/MPIIO/dump_xyz_mpiio.cpp
@@ -15,10 +15,10 @@
    Contributing author: Paul Coffman (IBM)
 ------------------------------------------------------------------------- */
 
+#include "dump_xyz_mpiio.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "dump_xyz_mpiio.h"
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/MPIIO/restart_mpiio.cpp b/src/MPIIO/restart_mpiio.cpp
index 804df211dc..e8ef5c6c4e 100644
--- a/src/MPIIO/restart_mpiio.cpp
+++ b/src/MPIIO/restart_mpiio.cpp
@@ -15,9 +15,9 @@
    Contributing author: Paul Coffman (IBM)
 ------------------------------------------------------------------------- */
 
+#include "restart_mpiio.h"
 #include <mpi.h>
 #include <climits>
-#include "restart_mpiio.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/MSCG/fix_mscg.cpp b/src/MSCG/fix_mscg.cpp
index b282595240..caa9a528a7 100644
--- a/src/MSCG/fix_mscg.cpp
+++ b/src/MSCG/fix_mscg.cpp
@@ -15,10 +15,10 @@
    Contributing authors: Lauren Abbott (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "fix_mscg.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
-#include "fix_mscg.h"
 #include "mscg.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/OPT/pair_eam_opt.cpp b/src/OPT/pair_eam_opt.cpp
index fc2b6731ee..ad24aaee63 100644
--- a/src/OPT/pair_eam_opt.cpp
+++ b/src/OPT/pair_eam_opt.cpp
@@ -19,9 +19,9 @@
      Vincent Natoli, Stone Ridge Technology
 ------------------------------------------------------------------------- */
 
+#include "pair_eam_opt.h"
 #include <cmath>
 #include <cstdlib>
-#include "pair_eam_opt.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.cpp b/src/OPT/pair_lj_charmm_coul_long_opt.cpp
index d80d3d1ec4..3dc6bdb6b4 100644
--- a/src/OPT/pair_lj_charmm_coul_long_opt.cpp
+++ b/src/OPT/pair_lj_charmm_coul_long_opt.cpp
@@ -18,9 +18,9 @@
      Vincent Natoli, Stone Ridge Technology
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_charmm_coul_long_opt.h"
 #include <cmath>
 #include <cstdlib>
-#include "pair_lj_charmm_coul_long_opt.h"
 #include "atom.h"
 #include "force.h"
 #include "neigh_list.h"
diff --git a/src/OPT/pair_lj_cut_coul_long_opt.cpp b/src/OPT/pair_lj_cut_coul_long_opt.cpp
index a25010cf1f..a1f97aaae9 100644
--- a/src/OPT/pair_lj_cut_coul_long_opt.cpp
+++ b/src/OPT/pair_lj_cut_coul_long_opt.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_lj_cut_coul_long_opt.h"
+#include <cmath>
 #include "atom.h"
 #include "force.h"
 #include "neigh_list.h"
diff --git a/src/OPT/pair_lj_cut_opt.cpp b/src/OPT/pair_lj_cut_opt.cpp
index c6684461be..3b3a19a9e8 100644
--- a/src/OPT/pair_lj_cut_opt.cpp
+++ b/src/OPT/pair_lj_cut_opt.cpp
@@ -18,8 +18,8 @@
      Vincent Natoli, Stone Ridge Technology
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "pair_lj_cut_opt.h"
+#include <cstdlib>
 #include "atom.h"
 #include "force.h"
 #include "neigh_list.h"
diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp
index 92facca43e..f8181d69a6 100644
--- a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp
+++ b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp
@@ -15,8 +15,8 @@
    OPT version: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_lj_cut_tip4p_long_opt.h"
+#include <cmath>
 #include "atom.h"
 #include "domain.h"
 #include "force.h"
diff --git a/src/OPT/pair_lj_long_coul_long_opt.cpp b/src/OPT/pair_lj_long_coul_long_opt.cpp
index 03853057f4..c323d078c4 100644
--- a/src/OPT/pair_lj_long_coul_long_opt.cpp
+++ b/src/OPT/pair_lj_long_coul_long_opt.cpp
@@ -15,9 +15,9 @@
    OPT version: Wayne Mitchell (Loyola University New Orleans)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_long_coul_long_opt.h"
 #include <cmath>
 #include <cstring>
-#include "pair_lj_long_coul_long_opt.h"
 #include "atom.h"
 #include "force.h"
 #include "neigh_list.h"
diff --git a/src/OPT/pair_morse_opt.cpp b/src/OPT/pair_morse_opt.cpp
index c9c6bba355..1d2e226777 100644
--- a/src/OPT/pair_morse_opt.cpp
+++ b/src/OPT/pair_morse_opt.cpp
@@ -18,9 +18,9 @@
      Vincent Natoli, Stone Ridge Technology
 ------------------------------------------------------------------------- */
 
+#include "pair_morse_opt.h"
 #include <cmath>
 #include <cstdlib>
-#include "pair_morse_opt.h"
 #include "atom.h"
 #include "force.h"
 #include "neigh_list.h"
diff --git a/src/OPT/pair_ufm_opt.cpp b/src/OPT/pair_ufm_opt.cpp
index f463dac3f1..eabb093b18 100644
--- a/src/OPT/pair_ufm_opt.cpp
+++ b/src/OPT/pair_ufm_opt.cpp
@@ -17,9 +17,9 @@
             Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br
  ------------------------------------------------------------------------- */
 
+#include "pair_ufm_opt.h"
 #include <cstdlib>
 #include <cmath>
-#include "pair_ufm_opt.h"
 #include "atom.h"
 #include "force.h"
 #include "neigh_list.h"
diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp
index d78fe27c94..f677b24eb2 100644
--- a/src/PERI/atom_vec_peri.cpp
+++ b/src/PERI/atom_vec_peri.cpp
@@ -15,10 +15,10 @@
    Contributing author: Mike Parks (SNL)
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_peri.h"
 #include <cfloat>
 #include <cstdlib>
 #include <cstring>
-#include "atom_vec_peri.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/PERI/compute_damage_atom.cpp b/src/PERI/compute_damage_atom.cpp
index 4bf8fa17a5..f5a532cd0b 100644
--- a/src/PERI/compute_damage_atom.cpp
+++ b/src/PERI/compute_damage_atom.cpp
@@ -15,8 +15,8 @@
    Contributing author: Mike Parks (SNL)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_damage_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/PERI/compute_dilatation_atom.cpp b/src/PERI/compute_dilatation_atom.cpp
index 990731a227..7a6607d65c 100644
--- a/src/PERI/compute_dilatation_atom.cpp
+++ b/src/PERI/compute_dilatation_atom.cpp
@@ -15,8 +15,8 @@
    Contributing author: Rezwanur Rahman, John Foster (UTSA)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_dilatation_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/PERI/compute_plasticity_atom.cpp b/src/PERI/compute_plasticity_atom.cpp
index d08fb98e07..0b20bc5075 100644
--- a/src/PERI/compute_plasticity_atom.cpp
+++ b/src/PERI/compute_plasticity_atom.cpp
@@ -15,8 +15,8 @@
    Contributing author: Rezwanur Rahman, John Foster (UTSA)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_plasticity_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp
index 66137e6a01..297936577f 100644
--- a/src/PERI/fix_peri_neigh.cpp
+++ b/src/PERI/fix_peri_neigh.cpp
@@ -15,8 +15,8 @@
    Contributing authors: Mike Parks (SNL), Ezwanur Rahman, J.T. Foster (UTSA)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "fix_peri_neigh.h"
+#include <cmath>
 #include "pair_peri_pmb.h"
 #include "pair_peri_lps.h"
 #include "pair_peri_ves.h"
diff --git a/src/PERI/pair_peri_eps.cpp b/src/PERI/pair_peri_eps.cpp
index c00495ba4d..07314081da 100644
--- a/src/PERI/pair_peri_eps.cpp
+++ b/src/PERI/pair_peri_eps.cpp
@@ -15,10 +15,10 @@
    Contributing author: Rezwanur Rahman, John Foster (UTSA)
 ------------------------------------------------------------------------- */
 
+#include "pair_peri_eps.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "pair_peri_eps.h"
 #include "atom.h"
 #include "domain.h"
 #include "lattice.h"
diff --git a/src/PERI/pair_peri_lps.cpp b/src/PERI/pair_peri_lps.cpp
index f0418c8c8d..660209f3f5 100644
--- a/src/PERI/pair_peri_lps.cpp
+++ b/src/PERI/pair_peri_lps.cpp
@@ -15,10 +15,10 @@
    Contributing author: Mike Parks (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_peri_lps.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "pair_peri_lps.h"
 #include "atom.h"
 #include "domain.h"
 #include "lattice.h"
diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp
index ad2f3fb7c7..fa53efc344 100644
--- a/src/PERI/pair_peri_pmb.cpp
+++ b/src/PERI/pair_peri_pmb.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Parks (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_peri_pmb.h"
 #include <cmath>
 #include <cfloat>
 #include <cstdlib>
 #include <cstring>
-#include "pair_peri_pmb.h"
 #include "atom.h"
 #include "domain.h"
 #include "lattice.h"
diff --git a/src/PERI/pair_peri_ves.cpp b/src/PERI/pair_peri_ves.cpp
index 24a9f92a97..1687bed35d 100644
--- a/src/PERI/pair_peri_ves.cpp
+++ b/src/PERI/pair_peri_ves.cpp
@@ -15,10 +15,10 @@
    Contributing authors: Rezwanur Rahman, J.T. Foster (UTSA)
 ------------------------------------------------------------------------- */
 
+#include "pair_peri_ves.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "pair_peri_ves.h"
 #include "atom.h"
 #include "domain.h"
 #include "lattice.h"
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index 41cfcede34..6d943a79db 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -17,13 +17,13 @@
                   Kurt Anderson (anderk5@rpi.edu)
 ------------------------------------------------------------------------- */
 
+#include "fix_poems.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdio>
 #include <cstring>
 #include <cstdlib>
 #include "workspace.h"
-#include "fix_poems.h"
 #include "atom.h"
 #include "domain.h"
 #include "update.h"
diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp
index 7fa9861c3f..57ea2e9148 100644
--- a/src/PYTHON/fix_python_invoke.cpp
+++ b/src/PYTHON/fix_python_invoke.cpp
@@ -15,9 +15,9 @@
    Contributing author: Richard Berger (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "fix_python_invoke.h"
 #include <Python.h>   // IWYU pragma: keep
 #include <cstring>
-#include "fix_python_invoke.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/PYTHON/fix_python_move.cpp b/src/PYTHON/fix_python_move.cpp
index b253df6828..be63b851a2 100644
--- a/src/PYTHON/fix_python_move.cpp
+++ b/src/PYTHON/fix_python_move.cpp
@@ -15,9 +15,9 @@
    Contributing author: Richard Berger (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "fix_python_move.h"
 #include <Python.h>   // IWYU pragma: keep
 #include <cstring>
-#include "fix_python_move.h"
 #include "lmppython.h"
 #include "error.h"
 #include "python_compat.h"
diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp
index 5b8f23400b..0d79a31946 100644
--- a/src/PYTHON/pair_python.cpp
+++ b/src/PYTHON/pair_python.cpp
@@ -15,10 +15,10 @@
    Contributing authors: Axel Kohlmeyer and Richard Berger (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "pair_python.h"
 #include <Python.h>  // IWYU pragma: keep
 #include <cstdlib>
 #include <cstring>
-#include "pair_python.h"
 #include "atom.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp
index 7456021675..1188942e75 100644
--- a/src/PYTHON/python_impl.cpp
+++ b/src/PYTHON/python_impl.cpp
@@ -15,10 +15,10 @@
    Contributing author: Richard Berger and Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "python_impl.h"
 #include <cstdlib>
 #include <cstring>
 #include <Python.h>  // IWYU pragma: keep
-#include "python_impl.h"
 #include "force.h"
 #include "input.h"
 #include "variable.h"
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index 0ab010b7bb..2e0b7edbe5 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -16,11 +16,11 @@
      Based on fix qeq/reax by H. Metin Aktulga
 ------------------------------------------------------------------------- */
 
+#include "fix_qeq.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "fix_qeq.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp
index ba88f4f1c3..fb5fd2ddac 100644
--- a/src/QEQ/fix_qeq_dynamic.cpp
+++ b/src/QEQ/fix_qeq_dynamic.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "fix_qeq_dynamic.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "fix_qeq_dynamic.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp
index 1e3686f99c..561a82b714 100644
--- a/src/QEQ/fix_qeq_fire.cpp
+++ b/src/QEQ/fix_qeq_fire.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "fix_qeq_fire.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "fix_qeq_fire.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp
index 9517343974..bb3ce835fc 100644
--- a/src/QEQ/fix_qeq_point.cpp
+++ b/src/QEQ/fix_qeq_point.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "fix_qeq_point.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "fix_qeq_point.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index a74eee7d29..60ff62ca07 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "fix_qeq_shielded.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "fix_qeq_shielded.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp
index 3443a519a2..95105b5ef2 100644
--- a/src/QEQ/fix_qeq_slater.cpp
+++ b/src/QEQ/fix_qeq_slater.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ray Shan (Sandia)
 ------------------------------------------------------------------------- */
 
+#include "fix_qeq_slater.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "fix_qeq_slater.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/REPLICA/compute_event_displace.cpp b/src/REPLICA/compute_event_displace.cpp
index df14221586..4c8d022d70 100644
--- a/src/REPLICA/compute_event_displace.cpp
+++ b/src/REPLICA/compute_event_displace.cpp
@@ -15,11 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "compute_event_displace.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "compute_event_displace.h"
 #include "atom.h"
 #include "domain.h"
 #include "modify.h"
diff --git a/src/REPLICA/fix_event.cpp b/src/REPLICA/fix_event.cpp
index 8fc5de6b16..8cf1acba94 100644
--- a/src/REPLICA/fix_event.cpp
+++ b/src/REPLICA/fix_event.cpp
@@ -15,9 +15,9 @@
    Contributing author: Mike Brown (SNL), Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_event.h"
 #include <cstdlib>
 #include <cstring>
-#include "fix_event.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/REPLICA/fix_event_hyper.cpp b/src/REPLICA/fix_event_hyper.cpp
index eae1ad021d..3dd1a03eb9 100644
--- a/src/REPLICA/fix_event_hyper.cpp
+++ b/src/REPLICA/fix_event_hyper.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_event_hyper.h"
 #include <cstdlib>
 #include <cstring>
-#include "fix_event_hyper.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/REPLICA/fix_event_prd.cpp b/src/REPLICA/fix_event_prd.cpp
index a311a6444a..63c9c2718b 100644
--- a/src/REPLICA/fix_event_prd.cpp
+++ b/src/REPLICA/fix_event_prd.cpp
@@ -15,9 +15,9 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_event_prd.h"
 #include <cstdlib>
 #include <cstring>
-#include "fix_event_prd.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/REPLICA/fix_event_tad.cpp b/src/REPLICA/fix_event_tad.cpp
index 0916fdf493..b92bc1fd73 100644
--- a/src/REPLICA/fix_event_tad.cpp
+++ b/src/REPLICA/fix_event_tad.cpp
@@ -15,9 +15,9 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+#include "fix_event_tad.h"
 #include <cstdlib>
 #include <cstring>
-#include "fix_event_tad.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/REPLICA/fix_hyper.cpp b/src/REPLICA/fix_hyper.cpp
index c86c00ad45..21a4fde04d 100644
--- a/src/REPLICA/fix_hyper.cpp
+++ b/src/REPLICA/fix_hyper.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_hyper.h"
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp
index 0c76b29911..a58798a63e 100644
--- a/src/REPLICA/fix_hyper_global.cpp
+++ b/src/REPLICA/fix_hyper_global.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_hyper_global.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdio>
 #include <cstring>
-#include "fix_hyper_global.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp
index a6db4419f0..555c5234f6 100644
--- a/src/REPLICA/fix_hyper_local.cpp
+++ b/src/REPLICA/fix_hyper_local.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_hyper_local.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdio>
 #include <cstring>
-#include "fix_hyper_local.h"
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp
index e1b1e46a53..2803c37b23 100644
--- a/src/REPLICA/fix_neb.cpp
+++ b/src/REPLICA/fix_neb.cpp
@@ -16,11 +16,11 @@
      new options for inter-replica forces, first/last replica treatment
 ------------------------------------------------------------------------- */
 
+#include "fix_neb.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "fix_neb.h"
 #include "universe.h"
 #include "update.h"
 #include "atom.h"
diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp
index 00b91684e9..c400ae097d 100644
--- a/src/REPLICA/hyper.cpp
+++ b/src/REPLICA/hyper.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "hyper.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "hyper.h"
 #include "update.h"
 #include "atom.h"
 #include "domain.h"
diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp
index 6b68c52dbb..b670f3d8f1 100644
--- a/src/REPLICA/neb.cpp
+++ b/src/REPLICA/neb.cpp
@@ -15,12 +15,12 @@
 // due to OpenMPI bug which sets INT64_MAX via its mpi.h
 //   before lmptype.h can set flags to insure it is done correctly
 
+#include "neb.h"
 #include "lmptype.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "neb.h"
 #include "universe.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp
index 6d450f48e3..19a12ddbbb 100644
--- a/src/REPLICA/prd.cpp
+++ b/src/REPLICA/prd.cpp
@@ -19,12 +19,12 @@
 // due to OpenMPI bug which sets INT64_MAX via its mpi.h
 //   before lmptype.h can set flags to insure it is done correctly
 
+#include "prd.h"
 #include "lmptype.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "prd.h"
 #include "universe.h"
 #include "update.h"
 #include "atom.h"
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index da42ba6fae..90667b8865 100644
--- a/src/REPLICA/tad.cpp
+++ b/src/REPLICA/tad.cpp
@@ -19,12 +19,12 @@
 // due to OpenMPI bug which sets INT64_MAX via its mpi.h
 //   before lmptype.h can set flags to insure it is done correctly
 
+#include "tad.h"
 #include "lmptype.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "tad.h"
 #include "universe.h"
 #include "update.h"
 #include "atom.h"
diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp
index fe3e3fb993..6eb50c8d9f 100644
--- a/src/REPLICA/temper.cpp
+++ b/src/REPLICA/temper.cpp
@@ -15,10 +15,10 @@
    Contributing author: Mark Sears (SNL)
 ------------------------------------------------------------------------- */
 
+#include "temper.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "temper.h"
 #include "universe.h"
 #include "domain.h"
 #include "atom.h"
diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp
index 7042fc6993..f268afe7f8 100644
--- a/src/REPLICA/verlet_split.cpp
+++ b/src/REPLICA/verlet_split.cpp
@@ -15,8 +15,8 @@
    Contributing authors: Yuxing Peng and Chris Knight (U Chicago)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "verlet_split.h"
+#include <cstring>
 #include "universe.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/RIGID/compute_erotate_rigid.cpp b/src/RIGID/compute_erotate_rigid.cpp
index a3ddffd9ab..1a7236e263 100644
--- a/src/RIGID/compute_erotate_rigid.cpp
+++ b/src/RIGID/compute_erotate_rigid.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_erotate_rigid.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_erotate_rigid.h"
 #include "update.h"
 #include "force.h"
 #include "modify.h"
diff --git a/src/RIGID/compute_ke_rigid.cpp b/src/RIGID/compute_ke_rigid.cpp
index 4de13532b2..66b7a92566 100644
--- a/src/RIGID/compute_ke_rigid.cpp
+++ b/src/RIGID/compute_ke_rigid.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_ke_rigid.h"
 #include <mpi.h>
 #include <cstring>
-#include "compute_ke_rigid.h"
 #include "update.h"
 #include "force.h"
 #include "modify.h"
diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp
index ec2799b6bc..75334bb759 100644
--- a/src/RIGID/compute_rigid_local.cpp
+++ b/src/RIGID/compute_rigid_local.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "compute_rigid_local.h"
 #include <cmath>
 #include <cstring>
-#include "compute_rigid_local.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp
index 0bbdea51c6..a5efc22d11 100644
--- a/src/RIGID/fix_ehex.cpp
+++ b/src/RIGID/fix_ehex.cpp
@@ -22,10 +22,10 @@
    which implements the heat exchange (HEX) algorithm.
 ------------------------------------------------------------------------- */
 
+#include "fix_ehex.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_ehex.h"
 #include "atom.h"
 #include "domain.h"
 #include "region.h"
diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp
index db43b9e82d..93bf610e94 100644
--- a/src/RIGID/fix_rattle.cpp
+++ b/src/RIGID/fix_rattle.cpp
@@ -15,10 +15,10 @@
    Contributing author: Peter Wirnsberger (University of Cambridge)
 ------------------------------------------------------------------------- */
 
+#include "fix_rattle.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_rattle.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 19eb22a7fa..912f529403 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_rigid.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "fix_rigid.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 2e1090ec88..4738e253f6 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -17,9 +17,9 @@
                Miller et al., J Chem Phys. 116, 8649-8659 (2002)
 ------------------------------------------------------------------------- */
 
+#include "fix_rigid_nh.h"
 #include <cmath>
 #include <cstring>
-#include "fix_rigid_nh.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "compute.h"
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index 8de588bd9b..1545e913c0 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -17,10 +17,10 @@
                Miller et al., J Chem Phys. 116, 8649-8659 (2002)
 ------------------------------------------------------------------------- */
 
+#include "fix_rigid_nh_small.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_rigid_nh_small.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "compute.h"
diff --git a/src/RIGID/fix_rigid_nph.cpp b/src/RIGID/fix_rigid_nph.cpp
index 6080fb05af..706e08ec12 100644
--- a/src/RIGID/fix_rigid_nph.cpp
+++ b/src/RIGID/fix_rigid_nph.cpp
@@ -17,8 +17,8 @@
                Miller et al., J Chem Phys. 116, 8649-8659 (2002)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_rigid_nph.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/RIGID/fix_rigid_nph_small.cpp b/src/RIGID/fix_rigid_nph_small.cpp
index 9b045eaf13..32ac58220d 100644
--- a/src/RIGID/fix_rigid_nph_small.cpp
+++ b/src/RIGID/fix_rigid_nph_small.cpp
@@ -17,8 +17,8 @@
                Miller et al., J Chem Phys. 116, 8649-8659 (2002)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_rigid_nph_small.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/RIGID/fix_rigid_npt.cpp b/src/RIGID/fix_rigid_npt.cpp
index 526fc8f614..1f19fb4ec7 100644
--- a/src/RIGID/fix_rigid_npt.cpp
+++ b/src/RIGID/fix_rigid_npt.cpp
@@ -17,8 +17,8 @@
                Miller et al., J Chem Phys. 116, 8649-8659 (2002)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_rigid_npt.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/RIGID/fix_rigid_npt_small.cpp b/src/RIGID/fix_rigid_npt_small.cpp
index fff338d687..e8924be79f 100644
--- a/src/RIGID/fix_rigid_npt_small.cpp
+++ b/src/RIGID/fix_rigid_npt_small.cpp
@@ -17,8 +17,8 @@
                Miller et al., J Chem Phys. 116, 8649-8659 (2002)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_rigid_npt_small.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 8c2feb6436..14e230ab9c 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -11,12 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_rigid_small.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include <utility>
-#include "fix_rigid_small.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 5c202706af..48a08118c5 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_shake.h"
 #include <mpi.h>
 #include <cmath>
 #include <cctype>
 #include <cstring>
-#include "fix_shake.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
diff --git a/src/SHOCK/fix_append_atoms.cpp b/src/SHOCK/fix_append_atoms.cpp
index 5e81b75c0d..5e85b39076 100644
--- a/src/SHOCK/fix_append_atoms.cpp
+++ b/src/SHOCK/fix_append_atoms.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_append_atoms.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_append_atoms.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index 15ee4d370f..2e9f751824 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/src/SHOCK/fix_msst.cpp
@@ -17,10 +17,10 @@
    see Reed, Fried, Joannopoulos, Phys Rev Lett, 90, 235503 (2003)
 ------------------------------------------------------------------------- */
 
+#include "fix_msst.h"
 #include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "fix_msst.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/SHOCK/fix_nphug.cpp b/src/SHOCK/fix_nphug.cpp
index 5d5a1642c0..8ad787d759 100644
--- a/src/SHOCK/fix_nphug.cpp
+++ b/src/SHOCK/fix_nphug.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_nphug.h"
 #include <cstring>
 #include <cmath>
-#include "fix_nphug.h"
 #include "modify.h"
 #include "error.h"
 #include "update.h"
diff --git a/src/SHOCK/fix_wall_piston.cpp b/src/SHOCK/fix_wall_piston.cpp
index 31f70b4174..5a359d9f6f 100644
--- a/src/SHOCK/fix_wall_piston.cpp
+++ b/src/SHOCK/fix_wall_piston.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_wall_piston.h"
 #include <cmath>
 #include <cstring>
-#include "fix_wall_piston.h"
 #include "atom.h"
 #include "domain.h"
 #include "lattice.h"
diff --git a/src/SNAP/compute_sna_atom.cpp b/src/SNAP/compute_sna_atom.cpp
index cc7a84281e..7ca9d52467 100644
--- a/src/SNAP/compute_sna_atom.cpp
+++ b/src/SNAP/compute_sna_atom.cpp
@@ -10,10 +10,11 @@
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
-#include "sna.h"
+
+#include "compute_sna_atom.h"
 #include <cstring>
 #include <cstdlib>
-#include "compute_sna_atom.h"
+#include "sna.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/SNAP/compute_snad_atom.cpp b/src/SNAP/compute_snad_atom.cpp
index 37587a0aae..7e71e4a556 100644
--- a/src/SNAP/compute_snad_atom.cpp
+++ b/src/SNAP/compute_snad_atom.cpp
@@ -10,10 +10,11 @@
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
-#include "sna.h"
+
+#include "compute_snad_atom.h"
 #include <cstring>
 #include <cstdlib>
-#include "compute_snad_atom.h"
+#include "sna.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/SNAP/compute_snav_atom.cpp b/src/SNAP/compute_snav_atom.cpp
index 5faf7a1872..28c018b1cc 100644
--- a/src/SNAP/compute_snav_atom.cpp
+++ b/src/SNAP/compute_snav_atom.cpp
@@ -10,9 +10,10 @@
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
+
+#include "compute_snav_atom.h"
 #include <cstring>
 #include <cstdlib>
-#include "compute_snav_atom.h"
 #include "sna.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index f0f3ef72c6..56f59c7fcc 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_snap.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "pair_snap.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index d7d9b5163d..9194e44c21 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -15,8 +15,8 @@
    Contributing authors: Aidan Thompson, Christian Trott, SNL
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "sna.h"
+#include <cmath>
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index 37d6fb1e59..5810ecf85b 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -23,11 +23,11 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_spin.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "atom_vec_spin.h"
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp
index ec11bc68f2..8dad128994 100644
--- a/src/SPIN/compute_spin.cpp
+++ b/src/SPIN/compute_spin.cpp
@@ -21,9 +21,9 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include "compute_spin.h"
 #include <mpi.h>
 #include <cmath>
-#include "compute_spin.h"
 #include "atom.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp
index 6936c701c6..ec9c98c4f8 100644
--- a/src/SPIN/fix_langevin_spin.cpp
+++ b/src/SPIN/fix_langevin_spin.cpp
@@ -21,9 +21,9 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include "fix_langevin_spin.h"
 #include <cmath>
 #include <cstring>
-#include "fix_langevin_spin.h"
 #include "comm.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/SPIN/fix_neb_spin.cpp b/src/SPIN/fix_neb_spin.cpp
index 7ed8967a24..5acbbf59e8 100644
--- a/src/SPIN/fix_neb_spin.cpp
+++ b/src/SPIN/fix_neb_spin.cpp
@@ -21,10 +21,10 @@
    Computer Physics Communications, 196, 335-347.
 ------------------------------------------------------------------------- */
 
+#include "fix_neb_spin.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_neb_spin.h"
 #include "universe.h"
 #include "update.h"
 #include "atom.h"
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index d35585c7a6..1165048723 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -21,8 +21,8 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nve_spin.h"
+#include <cstring>
 #include "atom.h"
 #include "citeme.h"
 #include "comm.h"
diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp
index 7764bb0438..3296b28228 100644
--- a/src/SPIN/fix_precession_spin.cpp
+++ b/src/SPIN/fix_precession_spin.cpp
@@ -21,10 +21,10 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include "fix_precession_spin.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_precession_spin.h"
 #include "atom.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/SPIN/fix_setforce_spin.cpp b/src/SPIN/fix_setforce_spin.cpp
index 1ab35c9663..15e5aacfb6 100644
--- a/src/SPIN/fix_setforce_spin.cpp
+++ b/src/SPIN/fix_setforce_spin.cpp
@@ -21,8 +21,8 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "fix_setforce_spin.h"
+#include <cstdlib>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp
index 3a330f448a..2514645325 100644
--- a/src/SPIN/min_spin.cpp
+++ b/src/SPIN/min_spin.cpp
@@ -17,10 +17,10 @@
    Please cite the related publication:
 ------------------------------------------------------------------------- */
 
+#include "min_spin.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "min_spin.h"
 #include "universe.h"
 #include "atom.h"
 #include "force.h"
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index 400ce3d363..2bcfe6573a 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -21,11 +21,11 @@
    Computer Physics Communications, 196, 335-347.
 ------------------------------------------------------------------------- */
 
+#include "neb_spin.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "neb_spin.h"
 #include "citeme.h"
 #include "force.h"
 #include "universe.h"
diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp
index 93d9a1e127..fef247c09b 100644
--- a/src/SPIN/pair_spin.cpp
+++ b/src/SPIN/pair_spin.cpp
@@ -21,8 +21,8 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "pair_spin.h"
+#include <cstring>
 #include "atom.h"
 #include "error.h"
 #include "fix.h"
diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp
index 8d9b5b8f2b..fb0ec8bb20 100644
--- a/src/SPIN/pair_spin_dipole_cut.cpp
+++ b/src/SPIN/pair_spin_dipole_cut.cpp
@@ -21,10 +21,10 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include "pair_spin_dipole_cut.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_spin_dipole_cut.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp
index 84c55a8c3c..670fccfce2 100644
--- a/src/SPIN/pair_spin_dipole_long.cpp
+++ b/src/SPIN/pair_spin_dipole_long.cpp
@@ -16,10 +16,10 @@
                          Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_spin_dipole_long.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_spin_dipole_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp
index 651f4397bd..afd2deaa6a 100644
--- a/src/SPIN/pair_spin_dmi.cpp
+++ b/src/SPIN/pair_spin_dmi.cpp
@@ -21,10 +21,10 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include "pair_spin_dmi.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_spin_dmi.h"
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp
index 059a8f5f34..cc28018ad0 100644
--- a/src/SPIN/pair_spin_exchange.cpp
+++ b/src/SPIN/pair_spin_exchange.cpp
@@ -21,10 +21,10 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include "pair_spin_exchange.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_spin_exchange.h"
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp
index 55b96582c8..6756ebc3cc 100644
--- a/src/SPIN/pair_spin_magelec.cpp
+++ b/src/SPIN/pair_spin_magelec.cpp
@@ -21,10 +21,10 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include "pair_spin_magelec.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_spin_magelec.h"
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp
index 4d68dbdc22..355ba20f39 100644
--- a/src/SPIN/pair_spin_neel.cpp
+++ b/src/SPIN/pair_spin_neel.cpp
@@ -21,10 +21,10 @@
    and molecular dynamics. Journal of Computational Physics.
 ------------------------------------------------------------------------- */
 
+#include "pair_spin_neel.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "pair_spin_neel.h"
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index a20ec212fd..d5eec91f50 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -15,10 +15,10 @@
    Contributing authors: Jeremy Lechman (SNL), Pieter in 't Veld (BASF)
 ------------------------------------------------------------------------- */
 
+#include "fix_srd.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_srd.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/SRD/fix_wall_srd.cpp b/src/SRD/fix_wall_srd.cpp
index cb0f023640..ab113df28a 100644
--- a/src/SRD/fix_wall_srd.cpp
+++ b/src/SRD/fix_wall_srd.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fix_wall_srd.h"
 #include <mpi.h>
 #include <cstring>
-#include "fix_wall_srd.h"
 #include "fix.h"
 #include "domain.h"
 #include "lattice.h"
diff --git a/src/USER-ADIOS/dump_atom_adios.cpp b/src/USER-ADIOS/dump_atom_adios.cpp
index 55d6c5fbf9..e711b8a583 100644
--- a/src/USER-ADIOS/dump_atom_adios.cpp
+++ b/src/USER-ADIOS/dump_atom_adios.cpp
@@ -16,6 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include "dump_atom_adios.h"
+#include <cstring>
 #include "atom.h"
 #include "domain.h"
 #include "error.h"
@@ -23,7 +24,6 @@
 #include "memory.h"
 #include "universe.h"
 #include "update.h"
-#include <cstring>
 
 #include "adios2.h"
 
diff --git a/src/USER-ADIOS/dump_custom_adios.cpp b/src/USER-ADIOS/dump_custom_adios.cpp
index 67f3deeb64..ee6d7d7e49 100644
--- a/src/USER-ADIOS/dump_custom_adios.cpp
+++ b/src/USER-ADIOS/dump_custom_adios.cpp
@@ -16,6 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "dump_custom_adios.h"
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "compute.h"
 #include "domain.h"
@@ -30,8 +32,6 @@
 #include "universe.h"
 #include "update.h"
 #include "variable.h"
-#include <cmath>
-#include <cstring>
 
 #include "adios2.h"
 
diff --git a/src/USER-ATC/fix_atc.cpp b/src/USER-ATC/fix_atc.cpp
index f53343ced1..e2a1768f55 100644
--- a/src/USER-ATC/fix_atc.cpp
+++ b/src/USER-ATC/fix_atc.cpp
@@ -11,8 +11,10 @@
    See the README file in the top-level LAMMPS directory.
    ------------------------------------------------------------------------- */
 
-// LAMMPS
 #include "fix_atc.h"
+#include <cstdio>
+#include <cstring>
+#include <sstream>
 #include "fix_nve.h"
 #include "atom.h"
 #include "force.h"
@@ -24,7 +26,7 @@
 #include "pointers.h"
 #include "comm.h"
 #include "group.h"
-// ATC
+
 #include "ATC_Method.h"
 #include "ATC_Transfer.h"
 #include "ATC_TransferKernel.h"
@@ -34,10 +36,6 @@
 #include "ATC_CouplingMass.h"
 #include "ATC_CouplingMomentumEnergy.h"
 #include "LammpsInterface.h"
-// other
-#include <cstdio>
-#include <cstring>
-#include <sstream>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp
index 7556dd2c8e..bc70c0dbc2 100644
--- a/src/USER-AWPMD/atom_vec_wavepacket.cpp
+++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp
@@ -15,10 +15,10 @@
    Contributing author: Ilya Valuev (JIHT, Moscow, Russia)
 ------------------------------------------------------------------------- */
 
+#include "atom_vec_wavepacket.h"
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "atom_vec_wavepacket.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/USER-AWPMD/fix_nve_awpmd.cpp b/src/USER-AWPMD/fix_nve_awpmd.cpp
index 7722c93121..57ad17f3e6 100644
--- a/src/USER-AWPMD/fix_nve_awpmd.cpp
+++ b/src/USER-AWPMD/fix_nve_awpmd.cpp
@@ -15,10 +15,10 @@
    Contributing author: Ilya Valuev (JIHT, Moscow, Russia)
 ------------------------------------------------------------------------- */
 
+#include "fix_nve_awpmd.h"
 #include <cmath>
 #include <cstdio>
 #include <cstring>
-#include "fix_nve_awpmd.h"
 #include "atom.h"
 #include "force.h"
 #include "update.h"
diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp
index 1b7bf35c28..ae2fbc59fa 100644
--- a/src/USER-AWPMD/pair_awpmd_cut.cpp
+++ b/src/USER-AWPMD/pair_awpmd_cut.cpp
@@ -15,11 +15,11 @@
    Contributing author: Ilya Valuev (JIHT, Moscow, Russia)
 ------------------------------------------------------------------------- */
 
+#include "pair_awpmd_cut.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_awpmd_cut.h"
 #include "atom.h"
 #include "update.h"
 #include "min.h"
diff --git a/src/USER-BOCS/compute_pressure_bocs.cpp b/src/USER-BOCS/compute_pressure_bocs.cpp
index fc24efab4c..33163f7aff 100644
--- a/src/USER-BOCS/compute_pressure_bocs.cpp
+++ b/src/USER-BOCS/compute_pressure_bocs.cpp
@@ -14,10 +14,10 @@
    from The Pennsylvania State University
 ------------------------------------------------------------------------- */
 
+#include "compute_pressure_bocs.h"
 #include <mpi.h>
 #include <cstring>
 #include <cstdlib>
-#include "compute_pressure_bocs.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/USER-BOCS/fix_bocs.cpp b/src/USER-BOCS/fix_bocs.cpp
index 7bdb8933e3..e0952086dd 100644
--- a/src/USER-BOCS/fix_bocs.cpp
+++ b/src/USER-BOCS/fix_bocs.cpp
@@ -14,10 +14,10 @@
    from The Pennsylvania State University
 ------------------------------------------------------------------------- */
 
+#include "fix_bocs.h"
 #include <cstring>
 #include <cstdlib>
 #include <cmath>
-#include "fix_bocs.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "force.h"
diff --git a/src/USER-CGDNA/bond_oxdna2_fene.cpp b/src/USER-CGDNA/bond_oxdna2_fene.cpp
index 39cbb04f88..2cd7883600 100644
--- a/src/USER-CGDNA/bond_oxdna2_fene.cpp
+++ b/src/USER-CGDNA/bond_oxdna2_fene.cpp
@@ -14,9 +14,9 @@
    Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
 ------------------------------------------------------------------------- */
 
+#include "bond_oxdna2_fene.h"
 #include <cmath>
 #include <cstdlib>
-#include "bond_oxdna2_fene.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp
index 8271668e3f..8b94fd6a5a 100644
--- a/src/USER-CGDNA/bond_oxdna_fene.cpp
+++ b/src/USER-CGDNA/bond_oxdna_fene.cpp
@@ -14,9 +14,9 @@
    Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
 ------------------------------------------------------------------------- */
 
+#include "bond_oxdna_fene.h"
 #include <cmath>
 #include <cstdlib>
-#include "bond_oxdna_fene.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/USER-CGDNA/fix_nve_dot.cpp b/src/USER-CGDNA/fix_nve_dot.cpp
index 72b3388793..3bf6757df7 100644
--- a/src/USER-CGDNA/fix_nve_dot.cpp
+++ b/src/USER-CGDNA/fix_nve_dot.cpp
@@ -14,10 +14,10 @@
    Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
 ------------------------------------------------------------------------- */
 
+#include "fix_nve_dot.h"
 #include <cmath>
 #include <cstdio>
 #include <cstring>
-#include "fix_nve_dot.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/USER-CGDNA/fix_nve_dotc_langevin.cpp b/src/USER-CGDNA/fix_nve_dotc_langevin.cpp
index c73801c97a..61e3552f11 100644
--- a/src/USER-CGDNA/fix_nve_dotc_langevin.cpp
+++ b/src/USER-CGDNA/fix_nve_dotc_langevin.cpp
@@ -15,10 +15,10 @@
    Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
 ------------------------------------------------------------------------- */
 
+#include "fix_nve_dotc_langevin.h"
 #include <cmath>
 #include <cstdio>
 #include <cstring>
-#include "fix_nve_dotc_langevin.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
index dfea97f0bf..1d0a2eb494 100644
--- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
@@ -14,11 +14,11 @@
    Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
 ------------------------------------------------------------------------- */
 
+#include "pair_oxdna2_coaxstk.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_oxdna2_coaxstk.h"
 #include "mf_oxdna.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp
index b4afad12db..22fc79dae4 100644
--- a/src/USER-CGDNA/pair_oxdna2_dh.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp
@@ -14,11 +14,11 @@
    Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
 ------------------------------------------------------------------------- */
 
+#include "pair_oxdna2_dh.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_oxdna2_dh.h"
 #include "mf_oxdna.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/USER-CGDNA/pair_oxdna2_excv.cpp b/src/USER-CGDNA/pair_oxdna2_excv.cpp
index 4329fbe071..de4f8319b9 100644
--- a/src/USER-CGDNA/pair_oxdna2_excv.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_excv.cpp
@@ -14,11 +14,11 @@
    Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
 ------------------------------------------------------------------------- */
 
+#include "pair_oxdna2_excv.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_oxdna2_excv.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-CGDNA/pair_oxdna2_stk.cpp b/src/USER-CGDNA/pair_oxdna2_stk.cpp
index f479572aa6..3b9480bff6 100644
--- a/src/USER-CGDNA/pair_oxdna2_stk.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_stk.cpp
@@ -14,11 +14,11 @@
    Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
 ------------------------------------------------------------------------- */
 
+#include "pair_oxdna2_stk.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_oxdna2_stk.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
index 6f3fa4fa4e..7310f60ec3 100644
--- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
@@ -14,11 +14,11 @@
    Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
 ------------------------------------------------------------------------- */
 
+#include "pair_oxdna_coaxstk.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_oxdna_coaxstk.h"
 #include "mf_oxdna.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/USER-CGDNA/pair_oxdna_excv.cpp b/src/USER-CGDNA/pair_oxdna_excv.cpp
index 82af5ed1c7..68091f4190 100644
--- a/src/USER-CGDNA/pair_oxdna_excv.cpp
+++ b/src/USER-CGDNA/pair_oxdna_excv.cpp
@@ -14,11 +14,11 @@
    Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
 ------------------------------------------------------------------------- */
 
+#include "pair_oxdna_excv.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_oxdna_excv.h"
 #include "mf_oxdna.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp
index 8cd28f10c8..2de05e66ae 100644
--- a/src/USER-CGDNA/pair_oxdna_hbond.cpp
+++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp
@@ -14,11 +14,11 @@
    Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
 ------------------------------------------------------------------------- */
 
+#include "pair_oxdna_hbond.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_oxdna_hbond.h"
 #include "mf_oxdna.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp
index 93c65979ac..aaa25039ef 100644
--- a/src/USER-CGDNA/pair_oxdna_stk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_stk.cpp
@@ -14,11 +14,11 @@
    Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
 ------------------------------------------------------------------------- */
 
+#include "pair_oxdna_stk.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_oxdna_stk.h"
 #include "mf_oxdna.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp
index 1365d0d2b2..806f8a42c6 100644
--- a/src/USER-CGDNA/pair_oxdna_xstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp
@@ -14,11 +14,11 @@
    Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
 ------------------------------------------------------------------------- */
 
+#include "pair_oxdna_xstk.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_oxdna_xstk.h"
 #include "mf_oxdna.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/USER-CGSDK/angle_sdk.cpp b/src/USER-CGSDK/angle_sdk.cpp
index 823c725e07..575b0fae69 100644
--- a/src/USER-CGSDK/angle_sdk.cpp
+++ b/src/USER-CGSDK/angle_sdk.cpp
@@ -18,9 +18,9 @@
    lj/sdk potential for coarse grained MD simulations.
 ------------------------------------------------------------------------- */
 
+#include "angle_sdk.h"
 #include <cmath>
 #include <cstdlib>
-#include "angle_sdk.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "pair.h"
diff --git a/src/USER-CGSDK/pair_lj_sdk.cpp b/src/USER-CGSDK/pair_lj_sdk.cpp
index 7dd6c04436..b22469566e 100644
--- a/src/USER-CGSDK/pair_lj_sdk.cpp
+++ b/src/USER-CGSDK/pair_lj_sdk.cpp
@@ -16,11 +16,11 @@
    This style is a simplified re-implementation of the CG/CMM pair style
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_sdk.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_sdk.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp
index 33a1659df9..5fba8cde66 100644
--- a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp
+++ b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp
@@ -16,11 +16,11 @@
    This style is a simplified re-implementation of the CG/CMM pair style
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_sdk_coul_long.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_sdk_coul_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp
index d26f8efcdc..b61ed5528f 100644
--- a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp
+++ b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp
@@ -16,11 +16,11 @@
    This style is a simplified re-implementation of the CG/CMM pair style
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_sdk_coul_msm.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_sdk_coul_msm.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-COLVARS/colvarproxy_lammps.cpp b/src/USER-COLVARS/colvarproxy_lammps.cpp
index 651999f79c..685c698ab6 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.cpp
+++ b/src/USER-COLVARS/colvarproxy_lammps.cpp
@@ -8,7 +8,20 @@
 // Colvars repository at GitHub.
 
 
+#include "colvarproxy_lammps.h"
 #include <mpi.h>
+#include <sys/types.h>
+#include <sys/stat.h>
+#include <unistd.h>
+
+#include <cerrno>
+#include <cstdio>
+#include <cstring>
+
+#include <iostream>
+#include <sstream>
+#include <string>
+
 #include "lammps.h"
 #include "atom.h"
 #include "error.h"
@@ -22,19 +35,6 @@
 #include "colvarbias.h"
 #include "colvaratoms.h"
 #include "colvarproxy.h"
-#include "colvarproxy_lammps.h"
-
-#include <sys/types.h>
-#include <sys/stat.h>
-#include <unistd.h>
-
-#include <cerrno>
-#include <cstdio>
-#include <cstring>
-
-#include <iostream>
-#include <sstream>
-#include <string>
 
 #define HASH_FAIL  -1
 
diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp
index ff0e8fb334..9331fe7abb 100644
--- a/src/USER-COLVARS/fix_colvars.cpp
+++ b/src/USER-COLVARS/fix_colvars.cpp
@@ -24,13 +24,13 @@
    Contributing author:  Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "fix_colvars.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <errno.h>
 
-#include "fix_colvars.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/USER-COLVARS/group_ndx.cpp b/src/USER-COLVARS/group_ndx.cpp
index 858336c9d5..7350712c40 100644
--- a/src/USER-COLVARS/group_ndx.cpp
+++ b/src/USER-COLVARS/group_ndx.cpp
@@ -17,15 +17,14 @@
 ------------------------------------------------------------------------- */
 
 #include "group_ndx.h"
+#include <cstdio>
+#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "group.h"
 #include "memory.h"
 #include "error.h"
 
-#include <cstdio>
-#include <cstdlib>
-
 using namespace LAMMPS_NS;
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-COLVARS/ndx_group.cpp b/src/USER-COLVARS/ndx_group.cpp
index 7b46364f18..5436ba7b6b 100644
--- a/src/USER-COLVARS/ndx_group.cpp
+++ b/src/USER-COLVARS/ndx_group.cpp
@@ -17,6 +17,9 @@
 ------------------------------------------------------------------------- */
 
 #include "ndx_group.h"
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "group.h"
@@ -24,10 +27,6 @@
 #include "force.h"
 #include "error.h"
 
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-
 using namespace LAMMPS_NS;
 #define BUFLEN 4096
 #define DELTA 16384

From 95cb995336e4c20211bd354067bdb199baadee07 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 3 Jul 2019 22:18:41 -0400
Subject: [PATCH 406/760] recover compilation of MANYBODY package

---
 src/MANYBODY/pair_polymorphic.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h
index 32f1c5414a..e7c3cd0d26 100644
--- a/src/MANYBODY/pair_polymorphic.h
+++ b/src/MANYBODY/pair_polymorphic.h
@@ -22,6 +22,7 @@ PairStyle(polymorphic,PairPolymorphic)
 
 #include "pair.h"
 #include <cmath>
+#include <cstring>
 
 namespace LAMMPS_NS {
 

From e63fe1fe84e51c734c2170b4f6eb324d01abb58e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Jul 2019 00:09:01 -0400
Subject: [PATCH 407/760] please POEMS library in namespace POEMS and remove
 "using namespace" from headers

---
 lib/poems/POEMSChain.h         |  99 +++---
 lib/poems/SystemProcessor.h    | 439 +++++++++++------------
 lib/poems/body.cpp             |   5 +-
 lib/poems/body.h               |   3 +-
 lib/poems/body23joint.cpp      |   3 +
 lib/poems/body23joint.h        |   3 +-
 lib/poems/colmatmap.cpp        |   2 +
 lib/poems/colmatmap.h          |   3 +-
 lib/poems/colmatrix.cpp        |   2 +
 lib/poems/colmatrix.h          |  42 +--
 lib/poems/defines.h            |   7 +-
 lib/poems/eulerparameters.cpp  |  42 +--
 lib/poems/eulerparameters.h    |   3 +-
 lib/poems/fastmatrixops.cpp    | 130 +++----
 lib/poems/fastmatrixops.h      |   3 +-
 lib/poems/fixedpoint.cpp       |   2 +
 lib/poems/fixedpoint.h         |   3 +-
 lib/poems/freebodyjoint.cpp    | 126 +++----
 lib/poems/freebodyjoint.h      |   8 +-
 lib/poems/inertialframe.cpp    |   2 +
 lib/poems/inertialframe.h      |   4 +-
 lib/poems/joint.cpp            |   4 +-
 lib/poems/joint.h              |   3 +-
 lib/poems/mat3x3.cpp           |   2 +
 lib/poems/mat3x3.h             |  14 +-
 lib/poems/mat4x4.cpp           |   2 +
 lib/poems/mat4x4.h             |  11 +-
 lib/poems/mat6x6.cpp           |   2 +
 lib/poems/mat6x6.h             |   3 +-
 lib/poems/matrices.h           |  13 +-
 lib/poems/matrix.cpp           |   2 +
 lib/poems/matrix.h             |   8 +-
 lib/poems/matrixfun.cpp        |  48 +--
 lib/poems/matrixfun.h          |  17 +-
 lib/poems/mixedjoint.cpp       | 130 +++----
 lib/poems/mixedjoint.h         |  12 +-
 lib/poems/norm.cpp             |   2 +
 lib/poems/norm.h               |   7 +-
 lib/poems/onbody.cpp           |   2 +
 lib/poems/onbody.h             | 106 +++---
 lib/poems/onfunctions.cpp      |  40 ++-
 lib/poems/onfunctions.h        |   3 +-
 lib/poems/onsolver.cpp         |   2 +
 lib/poems/onsolver.h           |  49 ++-
 lib/poems/particle.cpp         |   2 +
 lib/poems/particle.h           |  10 +-
 lib/poems/poemslist.h          |  74 ++--
 lib/poems/poemsnodelib.h       |  11 +-
 lib/poems/poemsobject.cpp      |   2 +
 lib/poems/poemsobject.h        |   4 +-
 lib/poems/poemstree.h          |   4 +-
 lib/poems/poemstreenode.cpp    |   2 +
 lib/poems/poemstreenode.h      |  39 ++-
 lib/poems/point.cpp            |   4 +-
 lib/poems/point.h              |  18 +-
 lib/poems/prismaticjoint.cpp   |   2 +
 lib/poems/prismaticjoint.h     |   5 +-
 lib/poems/revolutejoint.cpp    |   2 +
 lib/poems/revolutejoint.h      |   3 +-
 lib/poems/rigidbody.cpp        |   2 +
 lib/poems/rigidbody.h          |   3 +-
 lib/poems/rowmatrix.cpp        |   2 +
 lib/poems/rowmatrix.h          |   3 +-
 lib/poems/solver.cpp           |   2 +
 lib/poems/solver.h             |  19 +-
 lib/poems/sphericaljoint.cpp   | 190 +++++-----
 lib/poems/sphericaljoint.h     |   3 +-
 lib/poems/system.cpp           | 615 +++++++++++++++++----------------
 lib/poems/system.h             |  33 +-
 lib/poems/vect3.cpp            |   2 +
 lib/poems/vect3.h              |   8 +-
 lib/poems/vect4.cpp            |   2 +
 lib/poems/vect4.h              |   9 +-
 lib/poems/vect6.cpp            |   2 +
 lib/poems/vect6.h              |   3 +-
 lib/poems/virtualcolmatrix.cpp |   2 +
 lib/poems/virtualcolmatrix.h   |  38 +-
 lib/poems/virtualmatrix.cpp    |   6 +-
 lib/poems/virtualmatrix.h      |   3 +-
 lib/poems/virtualrowmatrix.cpp |   2 +
 lib/poems/virtualrowmatrix.h   |  11 +-
 lib/poems/workspace.cpp        |   2 +
 lib/poems/workspace.h          |  67 ++--
 src/POEMS/fix_poems.cpp        |   4 +-
 src/POEMS/fix_poems.h          |   3 +-
 85 files changed, 1361 insertions(+), 1270 deletions(-)

diff --git a/lib/poems/POEMSChain.h b/lib/poems/POEMSChain.h
index 9f0db59333..8baa293dbd 100644
--- a/lib/poems/POEMSChain.h
+++ b/lib/poems/POEMSChain.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: PoemsChain.h                                            *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -19,56 +19,59 @@
 #define POEMSCHAIN_H_
 
 #include "poemslist.h"
+#include <iostream>
 
+namespace POEMS {
 struct ChildRingData {
-	List<int> * childRing;
-	int entranceNodeId;
+   List<int> * childRing;
+   int entranceNodeId;
 };
 
 struct POEMSChain{
-	~POEMSChain(){
-		for(int i = 0; i < childChains.GetNumElements(); i++)
-		{
-			delete childChains(i);
-		}
-        listOfNodes.DeleteValues();
-	}
-	//void printTreeStructure(int tabs);
-	//void getTreeAsList(List<int> * temp);
-	List<int> listOfNodes;
-	List<POEMSChain> childChains;
-	POEMSChain * parentChain;
-	List<ChildRingData> childRings;
-	
-	
-	void printTreeStructure(int tabs){
-		for(int i = 0; i < tabs; i++)
-		{
-			cout << "\t";
-		}
-		cout << "Chain: ";
-		for(int i = 0; i < listOfNodes.GetNumElements(); i++)
-		{
-			cout << *(listOfNodes(i)) << " ";
-		}
-		cout << endl;
-		for(int i = 0; i < childChains.GetNumElements(); i++)
-		{
-			childChains(i)->printTreeStructure(tabs + 1);
-		}
-	}
-	void getTreeAsList(List<int> * temp)
-	{
-		for(int i = 0; i < listOfNodes.GetNumElements(); i++)
-		{
-			int * integer = new int;
-			*integer = *(listOfNodes(i));
-			temp->Append(integer);
-		}
-		for(int i = 0; i < childChains.GetNumElements(); i++)
-		{
-			childChains(i)->getTreeAsList(temp);
-		}
-	}
+   ~POEMSChain(){
+ for(int i = 0; i < childChains.GetNumElements(); i++)
+ {
+    delete childChains(i);
+ }
+   listOfNodes.DeleteValues();
+   }
+   //void printTreeStructure(int tabs);
+   //void getTreeAsList(List<int> * temp);
+   List<int> listOfNodes;
+   List<POEMSChain> childChains;
+   POEMSChain * parentChain;
+   List<ChildRingData> childRings;
+
+
+   void printTreeStructure(int tabs){
+ for(int i = 0; i < tabs; i++)
+ {
+    std::cout << "\t";
+ }
+ std::cout << "Chain: ";
+ for(int i = 0; i < listOfNodes.GetNumElements(); i++)
+ {
+    std::cout << *(listOfNodes(i)) << " ";
+ }
+ std::cout << std::endl;
+ for(int i = 0; i < childChains.GetNumElements(); i++)
+ {
+    childChains(i)->printTreeStructure(tabs + 1);
+ }
+   }
+   void getTreeAsList(List<int> * temp)
+   {
+ for(int i = 0; i < listOfNodes.GetNumElements(); i++)
+ {
+    int * integer = new int;
+    *integer = *(listOfNodes(i));
+    temp->Append(integer);
+ }
+ for(int i = 0; i < childChains.GetNumElements(); i++)
+ {
+    childChains(i)->getTreeAsList(temp);
+ }
+   }
 };
+}
 #endif
diff --git a/lib/poems/SystemProcessor.h b/lib/poems/SystemProcessor.h
index 3be168c34d..a6001d96d0 100644
--- a/lib/poems/SystemProcessor.h
+++ b/lib/poems/SystemProcessor.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: SystemProcessor.h                                       *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,59 +11,61 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
 #ifndef _SYS_PROCESSOR_H_
 #define _SYS_PROCESSOR_H_
+#include <iostream>
 #include "poemslist.h"
 #include "poemstree.h"
 #include "POEMSChain.h"
 
+namespace POEMS {
 
 struct POEMSNode {
-	List<POEMSNode> links;
-	List<bool> taken;
-	int idNumber;
-	bool visited;
-	
-	~POEMSNode(){
-		for(int i = 0; i < taken.GetNumElements(); i++)
-		{
-			delete taken(i);
-		}
-	};	
+        List<POEMSNode> links;
+        List<bool> taken;
+        int idNumber;
+        bool visited;
+
+        ~POEMSNode(){
+                for(int i = 0; i < taken.GetNumElements(); i++)
+                {
+                        delete taken(i);
+                }
+        };
 };
 
 
 class SystemProcessor{
 private:
-	Tree nodes;
-	static void POEMSNodeDelete_cb(void *node) {
-		delete (POEMSNode *) node;
-	}
-	List<POEMSChain> headsOfSystems;
-	List<List<int> > ringsInSystem;
-	POEMSNode * findSingleLink(TreeNode * aNode);
-	POEMSChain * AddNewChain(POEMSNode * currentNode);
-	bool setLinkVisited(POEMSNode * firstNode, POEMSNode * secondNode);
+        Tree nodes;
+        static void POEMSNodeDelete_cb(void *node) {
+                delete (POEMSNode *) node;
+        }
+        List<POEMSChain> headsOfSystems;
+        List<List<int> > ringsInSystem;
+        POEMSNode * findSingleLink(TreeNode * aNode);
+        POEMSChain * AddNewChain(POEMSNode * currentNode);
+        bool setLinkVisited(POEMSNode * firstNode, POEMSNode * secondNode);
 public:
-	SystemProcessor(void);
-	
-	~SystemProcessor(void)	{
-		headsOfSystems.DeleteValues();
-		for(int i = 0; i < ringsInSystem.GetNumElements(); i++)
-		{
-			for(int k = 0; k < ringsInSystem(i)->GetNumElements(); i++)
-			{
-				delete (*ringsInSystem(i))(k);
-			}
-		}
-	};
-	void processArray(int** links, int numLinks);
-	List<POEMSChain> * getSystemData();
-	int getNumberOfHeadChains();
+        SystemProcessor(void);
+
+        ~SystemProcessor(void)  {
+                headsOfSystems.DeleteValues();
+                for(int i = 0; i < ringsInSystem.GetNumElements(); i++)
+                {
+                        for(int k = 0; k < ringsInSystem(i)->GetNumElements(); i++)
+                        {
+                                delete (*ringsInSystem(i))(k);
+                        }
+                }
+        };
+        void processArray(int** links, int numLinks);
+        List<POEMSChain> * getSystemData();
+        int getNumberOfHeadChains();
 };
 
 SystemProcessor::SystemProcessor(void){
@@ -73,145 +75,145 @@ SystemProcessor::SystemProcessor(void){
 
 void SystemProcessor::processArray(int** links, int numLinks)
 {
-	bool * false_var;					//holds the value false; needed because a constant cannot be put into a list; the list requires a
-										//reference.
-	for(int i = 0; i < numLinks; i++)	//go through all the links in the input array
-	{
-		if(!nodes.Find(links[i][0]))	//if the first node in the pair is not found in the storage tree
-		{
-			POEMSNode * newNode = new POEMSNode;	//make a new node
-//			forDeletion.Append(newNode);
-			newNode->idNumber = links[i][0];		//set its ID to the value
-			newNode->visited = false;				//set it to be unvisited
-			nodes.Insert(links[i][0], links[i][0], (void *) newNode);	//and add it to the tree storage structure
-		}
-		if(!nodes.Find(links[i][1]))				//repeat process for the other half of each link
-		{
-			POEMSNode * newNode = new POEMSNode;
-//			forDeletion.Append(newNode);
-			newNode->idNumber = links[i][1];
-			newNode->visited = false;
-			nodes.Insert(links[i][1], links[i][1], (void *) newNode);
-		}
-		POEMSNode * firstNode = (POEMSNode *)nodes.Find(links[i][0]);	//now that we are sure both nodes exist,
-		POEMSNode * secondNode = (POEMSNode *)nodes.Find(links[i][1]);	//we can get both of them out of the tree
-		firstNode->links.Append(secondNode);							//and add the link from the first to the second...
-		false_var = new bool;
-		*false_var = false;												//make a new false boolean to note that the link between these two
-		firstNode->taken.Append(false_var);								//has not already been taken, and append it to the taken list
-		secondNode->links.Append(firstNode);							//repeat process for link from second node to first
-		false_var = new bool;
-		*false_var = false;
-		secondNode->taken.Append(false_var);
-	}	
-	
-	TreeNode * temp = nodes.GetRoot();							//get the root node of the node storage tree
-	POEMSNode * currentNode;
-	do
-	{
-		currentNode = findSingleLink(temp);						//find the start of the next available chain
-		if(currentNode != NULL)
-		{
-			headsOfSystems.Append(AddNewChain(currentNode));							//and add it to the headsOfSystems list of chains
-		}
-	} 
-	while(currentNode != NULL);									//repeat this until all chains have been added		
+        bool * false_var;                                       //holds the value false; needed because a constant cannot be put into a list; the list requires a
+                                                                                //reference.
+        for(int i = 0; i < numLinks; i++)       //go through all the links in the input array
+        {
+                if(!nodes.Find(links[i][0]))    //if the first node in the pair is not found in the storage tree
+                {
+                        POEMSNode * newNode = new POEMSNode;    //make a new node
+//                      forDeletion.Append(newNode);
+                        newNode->idNumber = links[i][0];                //set its ID to the value
+                        newNode->visited = false;                               //set it to be unvisited
+                        nodes.Insert(links[i][0], links[i][0], (void *) newNode);       //and add it to the tree storage structure
+                }
+                if(!nodes.Find(links[i][1]))                            //repeat process for the other half of each link
+                {
+                        POEMSNode * newNode = new POEMSNode;
+//                      forDeletion.Append(newNode);
+                        newNode->idNumber = links[i][1];
+                        newNode->visited = false;
+                        nodes.Insert(links[i][1], links[i][1], (void *) newNode);
+                }
+                POEMSNode * firstNode = (POEMSNode *)nodes.Find(links[i][0]);   //now that we are sure both nodes exist,
+                POEMSNode * secondNode = (POEMSNode *)nodes.Find(links[i][1]);  //we can get both of them out of the tree
+                firstNode->links.Append(secondNode);                                                    //and add the link from the first to the second...
+                false_var = new bool;
+                *false_var = false;                                                                                             //make a new false boolean to note that the link between these two
+                firstNode->taken.Append(false_var);                                                             //has not already been taken, and append it to the taken list
+                secondNode->links.Append(firstNode);                                                    //repeat process for link from second node to first
+                false_var = new bool;
+                *false_var = false;
+                secondNode->taken.Append(false_var);
+        }
+
+        TreeNode * temp = nodes.GetRoot();                                                      //get the root node of the node storage tree
+        POEMSNode * currentNode;
+        do
+        {
+                currentNode = findSingleLink(temp);                                             //find the start of the next available chain
+                if(currentNode != NULL)
+                {
+                        headsOfSystems.Append(AddNewChain(currentNode));                                                        //and add it to the headsOfSystems list of chains
+                }
+        }
+        while(currentNode != NULL);                                                                     //repeat this until all chains have been added
 }
 
 POEMSChain * SystemProcessor::AddNewChain(POEMSNode * currentNode){
-	if(currentNode == NULL)	//Termination condition; if the currentNode is null, then return null
-	{
-		return NULL;
-	}
-	int * tmp;
-	POEMSNode * nextNode = NULL;	//nextNode stores the proposed next node to add to the chain.  this will be checked to make sure no backtracking is occuring before being assigned as the current node.
-	POEMSChain * newChain = new POEMSChain;	//make a new POEMSChain object.  This will be the object returned
+        if(currentNode == NULL) //Termination condition; if the currentNode is null, then return null
+        {
+                return NULL;
+        }
+        int * tmp;
+        POEMSNode * nextNode = NULL;    //nextNode stores the proposed next node to add to the chain.  this will be checked to make sure no backtracking is occuring before being assigned as the current node.
+        POEMSChain * newChain = new POEMSChain; //make a new POEMSChain object.  This will be the object returned
 
-	if(currentNode->links.GetNumElements() == 0)	//if we have no links from this node, then the whole chain is only one node.  Add this node to the chain and return it; mark node as visited for future reference
-	{
-		currentNode->visited = true;
-		tmp = new int;
-		*tmp = currentNode->idNumber;
-		newChain->listOfNodes.Append(tmp);
-		return newChain;
-	}
-	while(currentNode->links.GetNumElements() <= 2)	//we go until we get to a node that branches, or both branches have already been taken both branches can already be taken if a loop with no spurs is found in the input data
-	{
-		currentNode->visited = true;
-		tmp = new int;
-		*tmp = currentNode->idNumber;
-		newChain->listOfNodes.Append(tmp);	//append the current node to the chain & mark as visited
-		//cout << "Appending node " << currentNode->idNumber << " to chain" << endl;
-		nextNode = currentNode->links.GetHeadElement()->value;	//the next node is the first or second value stored in the links array
-																//of the current node.  We get the first value...
-		if(!setLinkVisited(currentNode, nextNode))					//...and see if it points back to where we came from. If it does...
-		{														//either way, we set this link as visited
-			if(currentNode->links.GetNumElements() == 1)		//if it does, then if that is the only link to this node, we're done with the chain, so append the chain to the list and return the newly created chain
-			{
-//				headsOfSystems.Append(newChain);
-				return newChain;
-			}
-			nextNode = currentNode->links.GetHeadElement()->next->value;//follow the other link if there is one, so we go down the chain
-			if(!setLinkVisited(currentNode, nextNode))				//mark link as followed, so we know not to backtrack			
-			{
-	//			headsOfSystems.Append(newChain);
-				return newChain;								//This condition, where no branches have occurred but both links have already
-																//been taken can only occur in a loop with no spurs; add this loop to the
-																//system (currently added as a chain for consistency), and return.
-			}
-		}
-		currentNode = nextNode;									//set the current node to be the next node in the chain
-	}
-	currentNode->visited = true;
-	tmp = new int;
-	*tmp = currentNode->idNumber;
-	newChain->listOfNodes.Append(tmp);		//append the last node before branch (node shared jointly with branch chains)
-																//re-mark as visited, just to make sure
-	ListElement<POEMSNode> * tempNode = currentNode->links.GetHeadElement();	//go through all of the links, one at a time that branch
-	POEMSChain * tempChain = NULL;								//temporary variable to hold data 
-	while(tempNode != NULL)										//when we have followed all links, stop
-	{
-		if(setLinkVisited(tempNode->value, currentNode))		//dont backtrack, or create closed loops
-		{
-			tempChain = AddNewChain(tempNode->value);			//Add a new chain created out of the next node down that link
-			tempChain->parentChain = newChain;					//set the parent to be this chain
-			newChain->childChains.Append(tempChain);			//append the chain to this chain's list of child chains
-		}
-		tempNode = tempNode->next;								//go to process the next chain
-	}
-	//headsOfSystems.Append(newChain);							//append this chain to the system list		
-	return newChain;	
+        if(currentNode->links.GetNumElements() == 0)    //if we have no links from this node, then the whole chain is only one node.  Add this node to the chain and return it; mark node as visited for future reference
+        {
+                currentNode->visited = true;
+                tmp = new int;
+                *tmp = currentNode->idNumber;
+                newChain->listOfNodes.Append(tmp);
+                return newChain;
+        }
+        while(currentNode->links.GetNumElements() <= 2) //we go until we get to a node that branches, or both branches have already been taken both branches can already be taken if a loop with no spurs is found in the input data
+        {
+                currentNode->visited = true;
+                tmp = new int;
+                *tmp = currentNode->idNumber;
+                newChain->listOfNodes.Append(tmp);      //append the current node to the chain & mark as visited
+                //std::cout << "Appending node " << currentNode->idNumber << " to chain" << std::endl;
+                nextNode = currentNode->links.GetHeadElement()->value;  //the next node is the first or second value stored in the links array
+                                                                                                                                //of the current node.  We get the first value...
+                if(!setLinkVisited(currentNode, nextNode))                                      //...and see if it points back to where we came from. If it does...
+                {                                                                                                               //either way, we set this link as visited
+                        if(currentNode->links.GetNumElements() == 1)            //if it does, then if that is the only link to this node, we're done with the chain, so append the chain to the list and return the newly created chain
+                        {
+//                              headsOfSystems.Append(newChain);
+                                return newChain;
+                        }
+                        nextNode = currentNode->links.GetHeadElement()->next->value;//follow the other link if there is one, so we go down the chain
+                        if(!setLinkVisited(currentNode, nextNode))                              //mark link as followed, so we know not to backtrack
+                        {
+        //                      headsOfSystems.Append(newChain);
+                                return newChain;                                                                //This condition, where no branches have occurred but both links have already
+                                                                                                                                //been taken can only occur in a loop with no spurs; add this loop to the
+                                                                                                                                //system (currently added as a chain for consistency), and return.
+                        }
+                }
+                currentNode = nextNode;                                                                 //set the current node to be the next node in the chain
+        }
+        currentNode->visited = true;
+        tmp = new int;
+        *tmp = currentNode->idNumber;
+        newChain->listOfNodes.Append(tmp);              //append the last node before branch (node shared jointly with branch chains)
+                                                                                                                                //re-mark as visited, just to make sure
+        ListElement<POEMSNode> * tempNode = currentNode->links.GetHeadElement();        //go through all of the links, one at a time that branch
+        POEMSChain * tempChain = NULL;                                                          //temporary variable to hold data
+        while(tempNode != NULL)                                                                         //when we have followed all links, stop
+        {
+                if(setLinkVisited(tempNode->value, currentNode))                //dont backtrack, or create closed loops
+                {
+                        tempChain = AddNewChain(tempNode->value);                       //Add a new chain created out of the next node down that link
+                        tempChain->parentChain = newChain;                                      //set the parent to be this chain
+                        newChain->childChains.Append(tempChain);                        //append the chain to this chain's list of child chains
+                }
+                tempNode = tempNode->next;                                                              //go to process the next chain
+        }
+        //headsOfSystems.Append(newChain);                                                      //append this chain to the system list
+        return newChain;
 }
 
 POEMSNode * SystemProcessor::findSingleLink(TreeNode * aNode)
 //This function takes the root of a search tree containing POEMSNodes and returns a POEMSNode corresponding to the start of a chain in the
 //system.  It finds a node that has not been visited before, and only has one link; this node will be used as the head of the chain.
 {
-	if(aNode == NULL)	
-	{
-		return NULL;
-	}
-	POEMSNode * returnVal =  (POEMSNode *)aNode->GetAuxData();	//get the poemsnode data out of the treenode
-	POEMSNode * detectLoneLoops = NULL;							//is used to handle a loop that has no protruding chains
-	if(returnVal->visited == false)
-	{
-		detectLoneLoops = returnVal;							//if we find any node that has not been visited yet, save it
-	}
-	if(returnVal->links.GetNumElements() == 1 && returnVal->visited == false)	//see if it has one element and hasnt been visited already
-	{
-		return returnVal;														//return the node is it meets this criteria
-	}
-	returnVal = findSingleLink(aNode->Left());									//otherwise, check the left subtree
-	if(returnVal == NULL)														//and if we find nothing...
-	{
-		returnVal = findSingleLink(aNode->Right());								//check the right subtree
-	}
-	if(returnVal == NULL)														//if we could not find any chains
-	{
-		returnVal = detectLoneLoops;											//see if we found any nodes at all that havent been processed
-	}
-	return returnVal;															//return what we find (will be NULL if no new chains are 
-																				//found)
+        if(aNode == NULL)
+        {
+                return NULL;
+        }
+        POEMSNode * returnVal =  (POEMSNode *)aNode->GetAuxData();      //get the poemsnode data out of the treenode
+        POEMSNode * detectLoneLoops = NULL;                                                     //is used to handle a loop that has no protruding chains
+        if(returnVal->visited == false)
+        {
+                detectLoneLoops = returnVal;                                                    //if we find any node that has not been visited yet, save it
+        }
+        if(returnVal->links.GetNumElements() == 1 && returnVal->visited == false)       //see if it has one element and hasnt been visited already
+        {
+                return returnVal;                                                                                                               //return the node is it meets this criteria
+        }
+        returnVal = findSingleLink(aNode->Left());                                                                      //otherwise, check the left subtree
+        if(returnVal == NULL)                                                                                                           //and if we find nothing...
+        {
+                returnVal = findSingleLink(aNode->Right());                                                             //check the right subtree
+        }
+        if(returnVal == NULL)                                                                                                           //if we could not find any chains
+        {
+                returnVal = detectLoneLoops;                                                                                    //see if we found any nodes at all that havent been processed
+        }
+        return returnVal;                                                                                                                       //return what we find (will be NULL if no new chains are
+                                                                                                                                                                //found)
 }
 
 bool SystemProcessor::setLinkVisited(POEMSNode * firstNode, POEMSNode * secondNode)
@@ -223,65 +225,66 @@ bool SystemProcessor::setLinkVisited(POEMSNode * firstNode, POEMSNode * secondNo
 //value for that particular link.  Because each link is represented twice, (once at each node in the link), both of the boolean values need
 //to be set in the event that the link has to be set as visited.
 {
-	//cout << "Checking link between nodes " << firstNode->idNumber << " and " << secondNode->idNumber << "... ";
-	ListElement<POEMSNode> * tmp = firstNode->links.GetHeadElement();	//get the head element of the list of pointers for node 1
-	ListElement<bool> * tmp2 = firstNode->taken.GetHeadElement();		//get the head element of the list of bool isVisited flags for node 1
-	while(tmp->value != NULL || tmp2->value != NULL)					//go through untill we reach the end of the lists
-	{
-		if(tmp->value == secondNode)							//if we find the link to the other node
-		{
-			if(*(tmp2->value) == true)							//if the link has already been visited
-			{
-				 //cout << "visited already" << endl;
-				return false;									//return false to indicate that the link has been visited before this attempt
-			}
-			else												//otherwise, visit it
-			{
-				*tmp2->value = true;
-			}
-			break;
-		}
-		tmp = tmp->next;										//go check next link
-		tmp2 = tmp2->next;
-	}
+        //std::cout << "Checking link between nodes " << firstNode->idNumber << " and " << secondNode->idNumber << "... ";
+        ListElement<POEMSNode> * tmp = firstNode->links.GetHeadElement();       //get the head element of the list of pointers for node 1
+        ListElement<bool> * tmp2 = firstNode->taken.GetHeadElement();           //get the head element of the list of bool isVisited flags for node 1
+        while(tmp->value != NULL || tmp2->value != NULL)                                        //go through untill we reach the end of the lists
+        {
+                if(tmp->value == secondNode)                                                    //if we find the link to the other node
+                {
+                        if(*(tmp2->value) == true)                                                      //if the link has already been visited
+                        {
+                                 //std::cout << "visited already" << std::endl;
+                                return false;                                                                   //return false to indicate that the link has been visited before this attempt
+                        }
+                        else                                                                                            //otherwise, visit it
+                        {
+                                *tmp2->value = true;
+                        }
+                        break;
+                }
+                tmp = tmp->next;                                                                                //go check next link
+                tmp2 = tmp2->next;
+        }
 
-	tmp = secondNode->links.GetHeadElement();			//now, if the link was unvisited, we need to go set the other node's list such that
-														//it also knows this link is being visited
-	tmp2 = secondNode->taken.GetHeadElement();
-	while(tmp->value != NULL || tmp2->value != NULL)	//go through the list
-	{
-		if(tmp->value == firstNode)						//if we find the link
-		{
-			if(*(tmp2->value) == true)					//and it has already been visited, then signal an error; this shouldnt ever happen
-			{
-				cout << "Error in parsing structure! Should never reach this condition! \n" << 
-						"Record of visited links out of synch between two adjacent nodes.\n";
-				return false;
-			}
-			else
-			{
-				*tmp2->value = true;					//set the appropriate value to true to indicate this link has been visited
-			}
-			break;
-		}
-		tmp = tmp->next;
-		tmp2 = tmp2->next;
-	}
-	//cout << "not visited" << endl;
-	return true;										//return true to indicate that this is the first time the link has been visited
+        tmp = secondNode->links.GetHeadElement();                       //now, if the link was unvisited, we need to go set the other node's list such that
+                                                                                                                //it also knows this link is being visited
+        tmp2 = secondNode->taken.GetHeadElement();
+        while(tmp->value != NULL || tmp2->value != NULL)        //go through the list
+        {
+                if(tmp->value == firstNode)                                             //if we find the link
+                {
+                        if(*(tmp2->value) == true)                                      //and it has already been visited, then signal an error; this shouldnt ever happen
+                        {
+                                std::cout << "Error in parsing structure! Should never reach this condition! \n" <<
+                                                "Record of visited links out of synch between two adjacent nodes.\n";
+                                return false;
+                        }
+                        else
+                        {
+                                *tmp2->value = true;                                    //set the appropriate value to true to indicate this link has been visited
+                        }
+                        break;
+                }
+                tmp = tmp->next;
+                tmp2 = tmp2->next;
+        }
+        //std::cout << "not visited" << std::endl;
+        return true;                                                                            //return true to indicate that this is the first time the link has been visited
 }
 
-List<POEMSChain> * SystemProcessor::getSystemData(void)	//Gets the list of POEMSChains that comprise the system.  Might eventually only
-														//return chains linked to the reference plane, but currently returns every chain
-														//in the system.
+List<POEMSChain> * SystemProcessor::getSystemData(void) //Gets the list of POEMSChains that comprise the system.  Might eventually only
+                                                                                                                //return chains linked to the reference plane, but currently returns every chain
+                                                                                                                //in the system.
 {
-	return &headsOfSystems;
+        return &headsOfSystems;
 }
 
 int SystemProcessor::getNumberOfHeadChains(void) //This function isnt implemented yet, and might be taken out entirely; this was a holdover
-												//from when I intended to return an array of chain pointers, rather than a list of chains
-												//It will probably be deleted once I finish figuring out exactly what needs to be returned
+                                                                                                //from when I intended to return an array of chain pointers, rather than a list of chains
+                                                                                                //It will probably be deleted once I finish figuring out exactly what needs to be returned
 {
-	return 0;
+        return 0;
+}
 }
 #endif
diff --git a/lib/poems/body.cpp b/lib/poems/body.cpp
index 487d5e1ab7..6825941b93 100644
--- a/lib/poems/body.cpp
+++ b/lib/poems/body.cpp
@@ -26,9 +26,8 @@
 #include "rigidbody.h"
 #include "vect3.h"
 
-class Joint;
-
 using namespace std;
+using namespace POEMS;
 
 Body::Body()
 {
@@ -132,7 +131,7 @@ void Body::AddPoint(Point* point){
 // global body functions
 //
 
-Body* NewBody(int type){
+Body* POEMS::NewBody(int type){
   switch( BodyType(type) )
     {
       case INERTIALFRAME :  // The inertial reference frame
diff --git a/lib/poems/body.h b/lib/poems/body.h
index 06a9c72417..e2394b40aa 100644
--- a/lib/poems/body.h
+++ b/lib/poems/body.h
@@ -25,6 +25,7 @@
 #include "mat3x3.h"
 #include "vect3.h"
 
+namespace POEMS {
 // emumerated type
 enum BodyType {
   INERTIALFRAME = 0,
@@ -75,5 +76,5 @@ public:
 
 // global body functions
 Body* NewBody(int type);
-
+}
 #endif
diff --git a/lib/poems/body23joint.cpp b/lib/poems/body23joint.cpp
index 7aa761fe2a..e3ef32b2a9 100644
--- a/lib/poems/body23joint.cpp
+++ b/lib/poems/body23joint.cpp
@@ -27,6 +27,9 @@
 #include "vect3.h"
 #include "virtualmatrix.h"
 
+using namespace std;
+using namespace POEMS;
+
 Body23Joint::Body23Joint(){
   DimQandU(4,2);
 }
diff --git a/lib/poems/body23joint.h b/lib/poems/body23joint.h
index c47cdfb9de..43a727c815 100644
--- a/lib/poems/body23joint.h
+++ b/lib/poems/body23joint.h
@@ -22,6 +22,7 @@
 #include "joint.h"
 #include "matrix.h"
 
+namespace POEMS {
 class Body23Joint : public Joint  {
   Matrix const_sP;
 public:
@@ -38,5 +39,5 @@ public:
   void ForwardKinematics();
   void BackwardKinematics();
 };
-
+}
 #endif
diff --git a/lib/poems/colmatmap.cpp b/lib/poems/colmatmap.cpp
index 1954e7ff15..34a95feb03 100644
--- a/lib/poems/colmatmap.cpp
+++ b/lib/poems/colmatmap.cpp
@@ -21,6 +21,8 @@
 #include <cstdlib>
 
 using namespace std;
+using namespace POEMS;
+
 
 ColMatMap::ColMatMap(){
 	numrows = 0;
diff --git a/lib/poems/colmatmap.h b/lib/poems/colmatmap.h
index 6d84870046..5a12cf487f 100644
--- a/lib/poems/colmatmap.h
+++ b/lib/poems/colmatmap.h
@@ -24,6 +24,7 @@
 #include "virtualcolmatrix.h"
 #include "virtualmatrix.h"
 
+namespace POEMS {
 class ColMatrix;
 
 class ColMatMap : public VirtualColMatrix  {
@@ -64,5 +65,5 @@ public:
         friend void FastCKRK5(ColMatMap& X, ColMatrix& Xi, ColMatrix* f, double* c, double dt);
         friend void FastFRK5(ColMatMap& X, ColMatrix& Xi, ColMatrix* f, double* c, double dt);
 };
-
+}
 #endif
diff --git a/lib/poems/colmatrix.cpp b/lib/poems/colmatrix.cpp
index e7ae98a368..0cc666645a 100644
--- a/lib/poems/colmatrix.cpp
+++ b/lib/poems/colmatrix.cpp
@@ -21,6 +21,8 @@
 #include <cstdlib>
 
 using namespace std;
+using namespace POEMS;
+
 
 ColMatrix::ColMatrix(){
 	numrows = 0;
diff --git a/lib/poems/colmatrix.h b/lib/poems/colmatrix.h
index 70f13356e2..bcfa86843a 100644
--- a/lib/poems/colmatrix.h
+++ b/lib/poems/colmatrix.h
@@ -23,12 +23,14 @@
 #include "virtualcolmatrix.h"
 #include "virtualmatrix.h"
 
+namespace POEMS {
 class Matrix;
 class Vect6;
 class Mat3x3;
 class Vect3;
 
 class ColMatrix : public VirtualColMatrix  {
+protected:
   double* elements;
 public:
   ColMatrix();
@@ -58,28 +60,28 @@ public:
   ColMatrix& operator=(const VirtualMatrix& A); // overloaded =
   ColMatrix& operator*=(double b);
 
-        void Abs();
-        void BasicMax(double& value, int& index);
-        void BasicMin(double& value, int& index);
+  void Abs();
+  void BasicMax(double& value, int& index);
+  void BasicMin(double& value, int& index);
 
   // fast matrix operations
-		  friend void FastQuaternions(ColMatrix& q, Mat3x3& C);
-		  friend void FastInvQuaternions(Mat3x3& C, ColMatrix& q);
-		  friend void FastQuaternionDerivatives(ColMatrix& q, ColMatrix& omega, ColMatrix& qdot);
-		  friend void FastTMult(Matrix& A, Vect6& B, ColMatrix& C);
-		  friend void FastMult(Matrix& A, ColMatrix& B, Vect6& C);
-		  friend void FastAssign(ColMatrix& A, ColMatrix& C);
+  friend void FastQuaternions(ColMatrix& q, Mat3x3& C);
+  friend void FastInvQuaternions(Mat3x3& C, ColMatrix& q);
+  friend void FastQuaternionDerivatives(ColMatrix& q, ColMatrix& omega, ColMatrix& qdot);
+  friend void FastTMult(Matrix& A, Vect6& B, ColMatrix& C);
+  friend void FastMult(Matrix& A, ColMatrix& B, Vect6& C);
+  friend void FastAssign(ColMatrix& A, ColMatrix& C);
 
-		  friend void FastMult(Mat3x3& A, ColMatrix& B, Vect3& C);
-		  friend void FastMult(Mat3x3& A, Vect3& B, ColMatrix& C);
-		  friend void FastAssign(ColMatrix&A, Vect3& C);
-  
-		  friend void EP_Derivatives(ColMatrix& q, ColMatrix& u, ColMatrix& qdot);
-		  friend void EP_Transformation(ColMatrix& q, Mat3x3& C);
-		  friend void EP_FromTransformation(ColMatrix& q, Mat3x3& C);
-		  friend void EP_Normalize(ColMatrix& q);
-		  friend void EPdotdot_udot(ColMatrix& Audot, ColMatrix& Aqdot, ColMatrix& Aq,ColMatrix& Aqddot);
-		  friend void qdot_to_u(ColMatrix& q, ColMatrix& u, ColMatrix& qdot);
+  friend void FastMult(Mat3x3& A, ColMatrix& B, Vect3& C);
+  friend void FastMult(Mat3x3& A, Vect3& B, ColMatrix& C);
+  friend void FastAssign(ColMatrix&A, Vect3& C);
+
+  friend void EP_Derivatives(ColMatrix& q, ColMatrix& u, ColMatrix& qdot);
+  friend void EP_Transformation(ColMatrix& q, Mat3x3& C);
+  friend void EP_FromTransformation(ColMatrix& q, Mat3x3& C);
+  friend void EP_Normalize(ColMatrix& q);
+  friend void EPdotdot_udot(ColMatrix& Audot, ColMatrix& Aqdot, ColMatrix& Aq,ColMatrix& Aqddot);
+  friend void qdot_to_u(ColMatrix& q, ColMatrix& u, ColMatrix& qdot);
 };
-
+}
 #endif
diff --git a/lib/poems/defines.h b/lib/poems/defines.h
index 455bc298d5..877bc0fa0b 100644
--- a/lib/poems/defines.h
+++ b/lib/poems/defines.h
@@ -15,13 +15,14 @@
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
-#ifndef _DEFINES_H_
-#define _DEFINES_H_
+#ifndef POEMS_DEFINES_H
+#define POEMS_DEFINES_H
 
+namespace POEMS {
 enum SolverType {
   ONSOLVER = 0,
   PARTICLESOLVER = 1
 };
-
+}
 #endif
 
diff --git a/lib/poems/eulerparameters.cpp b/lib/poems/eulerparameters.cpp
index f698c40b3a..bb8d676796 100644
--- a/lib/poems/eulerparameters.cpp
+++ b/lib/poems/eulerparameters.cpp
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: eulerparameters.cpp                                     *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -23,8 +23,10 @@
 #include "mat3x3.h"
 
 using namespace std;
+using namespace POEMS;
 
-void EP_Derivatives(ColMatrix& q, ColMatrix& u, ColMatrix& qdot){  
+
+void POEMS::EP_Derivatives(ColMatrix& q, ColMatrix& u, ColMatrix& qdot){
   EP_Normalize(q);
   int num=u.GetNumRows();
   if (3<num){
@@ -32,17 +34,17 @@ void EP_Derivatives(ColMatrix& q, ColMatrix& u, ColMatrix& qdot){
 		  qdot.elements[i]=u.elements[i-1];
 	  }
   }
-  
-  qdot.elements[0] = 0.5 *(q.elements[3]*u.elements[0] - q.elements[2]*u.elements[1] + q.elements[1]*u.elements[2]);  
+
+  qdot.elements[0] = 0.5 *(q.elements[3]*u.elements[0] - q.elements[2]*u.elements[1] + q.elements[1]*u.elements[2]);
   qdot.elements[1] = 0.5 *(q.elements[2]*u.elements[0] + q.elements[3]*u.elements[1] - q.elements[0]*u.elements[2]);
   qdot.elements[2] = 0.5 *(-q.elements[1]*u.elements[0] + q.elements[0]*u.elements[1] + q.elements[3]*u.elements[2]);
   qdot.elements[3] = -0.5 *(q.elements[0]*u.elements[0] + q.elements[1]*u.elements[1] + q.elements[2]*u.elements[2]);
-    
+
   }
 
-void EP_Transformation(ColMatrix& q, Mat3x3& C){
+void POEMS::EP_Transformation(ColMatrix& q, Mat3x3& C){
   EP_Normalize(q);
-  
+
   double q11 = q.elements[0]*q.elements[0];
   double q22 = q.elements[1]*q.elements[1];
   double q33 = q.elements[2]*q.elements[2];
@@ -69,7 +71,7 @@ void EP_Transformation(ColMatrix& q, Mat3x3& C){
   C.elements[2][1] = 2*(q23 + q14);
 }
 
-void EP_FromTransformation(ColMatrix& q, Mat3x3& C){
+void POEMS::EP_FromTransformation(ColMatrix& q, Mat3x3& C){
   double b[4];
 
   // condition indicators
@@ -117,8 +119,8 @@ void EP_FromTransformation(ColMatrix& q, Mat3x3& C){
   EP_Normalize(q);
 }
 
-void EP_Normalize(ColMatrix& q){
-  double one = 1.0/sqrt(q.elements[0]*q.elements[0] + q.elements[1]*q.elements[1] + q.elements[2]*q.elements[2] + q.elements[3]*q.elements[3]);  
+void POEMS:: EP_Normalize(ColMatrix& q){
+  double one = 1.0/sqrt(q.elements[0]*q.elements[0] + q.elements[1]*q.elements[1] + q.elements[2]*q.elements[2] + q.elements[3]*q.elements[3]);
   q.elements[0] = one*q.elements[0];
   q.elements[1] = one*q.elements[1];
   q.elements[2] = one*q.elements[2];
@@ -128,29 +130,29 @@ void EP_Normalize(ColMatrix& q){
 
 
 
-void EPdotdot_udot(ColMatrix& Audot, ColMatrix& Aqdot, ColMatrix& Aq, ColMatrix& Aqddot){  
+void POEMS::EPdotdot_udot(ColMatrix& Audot, ColMatrix& Aqdot, ColMatrix& Aq, ColMatrix& Aqddot){
   int num=Audot.GetNumRows();
   if (3<num){
 	  for (int i=4; i<=num; i++){
 		  Aqddot.elements[i]=Audot.elements[i-1];
 	  }
   }
-    
+
   double AA;
   AA=Aqdot.elements[0]*Aqdot.elements[0]+Aqdot.elements[1]*Aqdot.elements[1]+Aqdot.elements[2]*Aqdot.elements[2]+Aqdot.elements[3]*Aqdot.elements[3];
-  
+
   Aqddot.elements[0] = 0.5 *(Aq.elements[3]*Audot.elements[0] - Aq.elements[2]*Audot.elements[1] + Aq.elements[1]*Audot.elements[2]-2*Aq.elements[0]*AA);
-  
+
   Aqddot.elements[1] = 0.5 *(Aq.elements[2]*Audot.elements[0] + Aq.elements[3]*Audot.elements[1] - Aq.elements[0]*Audot.elements[2]-2*Aq.elements[1]*AA);
-  
+
   Aqddot.elements[2] = 0.5 *(-Aq.elements[1]*Audot.elements[0] + Aq.elements[0]*Audot.elements[1] + Aq.elements[3]*Audot.elements[2]-2*Aq.elements[2]*AA);
-  
+
   Aqddot.elements[3] = -0.5 *(Aq.elements[0]*Audot.elements[0] + Aq.elements[1]*Audot.elements[1] + Aq.elements[2]*Audot.elements[2]+2*Aq.elements[3]*AA);
-  
+
 }
 
 
-void qdot_to_u(ColMatrix& q, ColMatrix& u, ColMatrix& qdot){
+void POEMS::qdot_to_u(ColMatrix& q, ColMatrix& u, ColMatrix& qdot){
 	EP_Normalize(q);
 	int num=qdot.GetNumRows();
       	if (4<num){
@@ -161,7 +163,7 @@ void qdot_to_u(ColMatrix& q, ColMatrix& u, ColMatrix& qdot){
       	u.elements[0]=2*(q.elements[3]*qdot.elements[0]+q.elements[2]*qdot.elements[1]-q.elements[1]*qdot.elements[2]-q.elements[0]*qdot.elements[3]);
       	u.elements[1]=2*(-q.elements[2]*qdot.elements[0]+q.elements[3]*qdot.elements[1]+q.elements[0]*qdot.elements[2]-q.elements[1]*qdot.elements[3]);
       	u.elements[2]=2*(q.elements[1]*qdot.elements[0]-q.elements[0]*qdot.elements[1]+q.elements[3]*qdot.elements[2]-q.elements[2]*qdot.elements[3]);
-  
+
 }
 
 
diff --git a/lib/poems/eulerparameters.h b/lib/poems/eulerparameters.h
index 2e69a85fb9..d331b47872 100644
--- a/lib/poems/eulerparameters.h
+++ b/lib/poems/eulerparameters.h
@@ -18,6 +18,7 @@
 #ifndef EULERPARAMETERS_H
 #define EULERPARAMETERS_H
 
+namespace POEMS {
 class ColMatrix;
 class Mat3x3;
 
@@ -32,6 +33,6 @@ void EP_Normalize(ColMatrix& q);
 void EPdotdot_udot(ColMatrix& Audot, ColMatrix& Aqdot, ColMatrix& Aq,ColMatrix& Aqddot);
 
 void qdot_to_u(ColMatrix& q, ColMatrix& u, ColMatrix& qdot);
-
+}
 #endif
 
diff --git a/lib/poems/fastmatrixops.cpp b/lib/poems/fastmatrixops.cpp
index e6c81f0659..db0dc3236d 100644
--- a/lib/poems/fastmatrixops.cpp
+++ b/lib/poems/fastmatrixops.cpp
@@ -29,12 +29,14 @@
 #include "vect6.h"
 
 using namespace std;
+using namespace POEMS;
+
 
 //
 // Cross Product (friend of Vect3)
 //
 
-void FastCross(Vect3& a, Vect3& b, Vect3& c){
+void POEMS::FastCross(Vect3& a, Vect3& b, Vect3& c){
   c.elements[0] = a.elements[1]*b.elements[2] - a.elements[2]*b.elements[1];
   c.elements[1] = a.elements[2]*b.elements[0] - a.elements[0]*b.elements[2];
   c.elements[2] = a.elements[0]*b.elements[1] - a.elements[1]*b.elements[0];
@@ -44,7 +46,7 @@ void FastCross(Vect3& a, Vect3& b, Vect3& c){
 //  Simple Rotation (friend of Vect3 and Mat3x3)
 //
 
-void FastSimpleRotation(Vect3& v, double q, Mat3x3& C){
+void POEMS::FastSimpleRotation(Vect3& v, double q, Mat3x3& C){
   // intermediate quantities
   double cq = cos(q);
   double sq = sin(q);
@@ -69,7 +71,7 @@ void FastSimpleRotation(Vect3& v, double q, Mat3x3& C){
 // Quaternion Functions
 //
 
-void FastQuaternions(ColMatrix& q, Mat3x3& C){
+void POEMS::FastQuaternions(ColMatrix& q, Mat3x3& C){
   double* e = q.elements;
 
   // normalize the quaternions
@@ -94,7 +96,7 @@ void FastQuaternions(ColMatrix& q, Mat3x3& C){
   C.elements[2][1] = 2 * (e[2]*e[3] + e[0]*e[1]);
 }
 
-void FastQuaternionDerivatives(ColMatrix& q, ColMatrix& omega, ColMatrix& qdot){
+void POEMS::FastQuaternionDerivatives(ColMatrix& q, ColMatrix& omega, ColMatrix& qdot){
   double* w = omega.elements;
   double* e = q.elements;
 
@@ -104,7 +106,7 @@ void FastQuaternionDerivatives(ColMatrix& q, ColMatrix& omega, ColMatrix& qdot){
   qdot.elements[3] = 0.5 * ( w[2]*e[0] + w[1]*e[1] - w[0]*e[2]);
 }
 
-void FastInvQuaternions(Mat3x3& C, ColMatrix& q){
+void POEMS::FastInvQuaternions(Mat3x3& C, ColMatrix& q){
 }
 
 //
@@ -121,7 +123,7 @@ void FastInvQuaternions(Mat3x3& C, ColMatrix& q){
 //
 
 // friend of Matrix
-void FastLDLT(Matrix& A, Matrix& C){ // C is the LD of the LDL^T decomposition of A (SPD)
+void POEMS::FastLDLT(Matrix& A, Matrix& C){ // C is the LD of the LDL^T decomposition of A (SPD)
   double Lv;
   int n = A.numrows;
 
@@ -143,7 +145,7 @@ void FastLDLT(Matrix& A, Matrix& C){ // C is the LD of the LDL^T decomposition o
 
 
 // friend of Mat6x6
-void FastLDLT(Mat6x6& A, Mat6x6& C){ // C is the LD of the LDL^T decomposition of A (SPD)
+void POEMS::FastLDLT(Mat6x6& A, Mat6x6& C){ // C is the LD of the LDL^T decomposition of A (SPD)
   double v[6];
   double Lv;
 
@@ -165,7 +167,7 @@ void FastLDLT(Mat6x6& A, Mat6x6& C){ // C is the LD of the LDL^T decomposition o
 }
 
 // friend of Matrix
-void FastLDLTSubs(Matrix& LD, Matrix& B, Matrix& C){
+void POEMS::FastLDLTSubs(Matrix& LD, Matrix& B, Matrix& C){
   int n = B.numrows;
   int c = B.numcols;
   double temp;
@@ -190,7 +192,7 @@ void FastLDLTSubs(Matrix& LD, Matrix& B, Matrix& C){
 }
 
 // friend of Matrix
-void FastLDLTSubsLH(Matrix& B, Matrix& LD, Matrix& C){
+void POEMS::FastLDLTSubsLH(Matrix& B, Matrix& LD, Matrix& C){
   int n = B.numcols;
   int c = B.numrows;
   double temp;
@@ -215,7 +217,7 @@ void FastLDLTSubsLH(Matrix& B, Matrix& LD, Matrix& C){
 }
 
 // friend of Mat6x6
-void FastLDLTSubs(Mat6x6& LD, Mat6x6& B, Mat6x6& C){
+void POEMS::FastLDLTSubs(Mat6x6& LD, Mat6x6& B, Mat6x6& C){
   double temp;
 
   for(int k=0;k<6;k++){
@@ -238,7 +240,7 @@ void FastLDLTSubs(Mat6x6& LD, Mat6x6& B, Mat6x6& C){
 }
 
 // friend of Mat6x6 & Vect6
-void FastLDLTSubs(Mat6x6& LD, Vect6& B, Vect6& C){
+void POEMS::FastLDLTSubs(Mat6x6& LD, Vect6& B, Vect6& C){
   double temp;
 
   for(int i=0;i<6;i++){
@@ -259,7 +261,7 @@ void FastLDLTSubs(Mat6x6& LD, Vect6& B, Vect6& C){
 }
 
 // friend of Matrix
-void FastLU(Matrix& A, Matrix& LU, int *indx){ // LU is the LU decomposition of A
+void POEMS::FastLU(Matrix& A, Matrix& LU, int *indx){ // LU is the LU decomposition of A
   int i,imax=0,j,k;
   int n = A.numrows;
   double big, dum, sum, temp;
@@ -309,7 +311,7 @@ void FastLU(Matrix& A, Matrix& LU, int *indx){ // LU is the LU decomposition of
 }
 
 // friend of Mat3x3
-void FastLU(Mat3x3& A, Mat3x3& LU, int *indx){ // LU is the LU decomposition of A
+void POEMS::FastLU(Mat3x3& A, Mat3x3& LU, int *indx){ // LU is the LU decomposition of A
   int i,imax=0,j,k;
   double big, dum, sum, temp;
   double vv[10000];
@@ -357,7 +359,7 @@ void FastLU(Mat3x3& A, Mat3x3& LU, int *indx){ // LU is the LU decomposition of
 }
 
 // friend of Mat4x4
-void FastLU(Mat4x4& A, Mat4x4& LU, int *indx){ // LU is the LU decomposition of A
+void POEMS::FastLU(Mat4x4& A, Mat4x4& LU, int *indx){ // LU is the LU decomposition of A
   int i,imax=0,j,k;
   double big, dum, sum, temp;
   double vv[10000];
@@ -405,7 +407,7 @@ void FastLU(Mat4x4& A, Mat4x4& LU, int *indx){ // LU is the LU decomposition of
 }
 
 // friend of Mat6x6
-void FastLU(Mat6x6& A, Mat6x6& LU, int *indx){ // LU is the LU decomposition of A
+void POEMS::FastLU(Mat6x6& A, Mat6x6& LU, int *indx){ // LU is the LU decomposition of A
   int i,imax=0,j,k;
   double big, dum, sum, temp;
   double vv[10000];
@@ -453,7 +455,7 @@ void FastLU(Mat6x6& A, Mat6x6& LU, int *indx){ // LU is the LU decomposition of
 }
 
 // friend of Matrix
-void FastLUSubs(Matrix& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
+void POEMS::FastLUSubs(Matrix& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
   int i,ip,j,k;
   int n = B.numrows;
   int c = B.numcols;
@@ -477,7 +479,7 @@ void FastLUSubs(Matrix& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate For
 }
 
 // friend of Matrix and Mat3x3
-void FastLUSubs(Mat3x3& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
+void POEMS::FastLUSubs(Mat3x3& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
   int i,ip,j,k;
   int n = B.numrows;
   int c = B.numcols;
@@ -501,7 +503,7 @@ void FastLUSubs(Mat3x3& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate For
 }
 
 // friend of Matrix and Mat4x4
-void FastLUSubs(Mat4x4& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution
+void POEMS::FastLUSubs(Mat4x4& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution
   int i,ip,j,k;
   int n = B.numrows;
   int c = B.numcols;
@@ -525,7 +527,7 @@ void FastLUSubs(Mat4x4& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate For
 }
 
 // friend of Matrix and Mat6x6
-void FastLUSubs(Mat6x6& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
+void POEMS::FastLUSubs(Mat6x6& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
   int i,ip,j,k;
   int n = B.numrows;
   int c = B.numcols;
@@ -551,7 +553,7 @@ void FastLUSubs(Mat6x6& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate For
 
 // The following LUSubsLH routine is incomplete at the moment.
 // friend of Matrix
-void FastLUSubsLH(Matrix& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
+void POEMS::FastLUSubsLH(Matrix& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
   int i,ip,j,k;
   int n = B.numcols;
   int c = B.numrows;
@@ -582,13 +584,13 @@ void FastLUSubsLH(Matrix& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate F
 // Triple sum
 //
 
-void FastTripleSum(Vect3& a, Vect3& b, Vect3& c, Vect3& d){ // d = a+b+c
+void POEMS::FastTripleSum(Vect3& a, Vect3& b, Vect3& c, Vect3& d){ // d = a+b+c
   d.elements[0] = a.elements[0]+b.elements[0]+c.elements[0];
   d.elements[1] = a.elements[1]+b.elements[1]+c.elements[1];
   d.elements[2] = a.elements[2]+b.elements[2]+c.elements[2];
 }
 
-void FastTripleSumPPM(Vect3& a, Vect3& b, Vect3& c, Vect3& d){ // d = a+b-c
+void POEMS::FastTripleSumPPM(Vect3& a, Vect3& b, Vect3& c, Vect3& d){ // d = a+b-c
   d.elements[0] = a.elements[0]+b.elements[0]-c.elements[0];
   d.elements[1] = a.elements[1]+b.elements[1]-c.elements[1];
   d.elements[2] = a.elements[2]+b.elements[2]-c.elements[2];
@@ -599,7 +601,7 @@ void FastTripleSumPPM(Vect3& a, Vect3& b, Vect3& c, Vect3& d){ // d = a+b-c
 //
 
 // friend of matrix
-void FastMult(Matrix& A, Matrix& B, Matrix& C){  // C = A*B
+void POEMS::FastMult(Matrix& A, Matrix& B, Matrix& C){  // C = A*B
   // assumes dimensions are already correct!
   int r = A.numrows;
   int ca = A.numcols;
@@ -615,7 +617,7 @@ void FastMult(Matrix& A, Matrix& B, Matrix& C){  // C = A*B
 }
 
 // friend of matrix
-void FastTMult(Matrix& A, Matrix& B, Matrix& C){  // C = A*B
+void POEMS::FastTMult(Matrix& A, Matrix& B, Matrix& C){  // C = A*B
   // assumes dimensions are already correct!
   int r = A.numcols;
   int ca = A.numrows;
@@ -631,14 +633,14 @@ void FastTMult(Matrix& A, Matrix& B, Matrix& C){  // C = A*B
 }
 
 // friend of Mat3x3 & Vect3
-void FastMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = A*B
+void POEMS::FastMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = A*B
   C.elements[0] = A.elements[0][0]*B.elements[0] + A.elements[0][1]*B.elements[1] + A.elements[0][2]*B.elements[2];
   C.elements[1] = A.elements[1][0]*B.elements[0] + A.elements[1][1]*B.elements[1] + A.elements[1][2]*B.elements[2];
   C.elements[2] = A.elements[2][0]*B.elements[0] + A.elements[2][1]*B.elements[1] + A.elements[2][2]*B.elements[2];
 }
 
 // friend of Mat3x3, ColMatrix, & Vect3
-void FastMult(Mat3x3& A, ColMatrix& B, Vect3& C){  // C = A*B
+void POEMS::FastMult(Mat3x3& A, ColMatrix& B, Vect3& C){  // C = A*B
   C.elements[0] = A.elements[0][0]*B.elements[0] + A.elements[0][1]*B.elements[1] + A.elements[0][2]*B.elements[2];
   C.elements[1] = A.elements[1][0]*B.elements[0] + A.elements[1][1]*B.elements[1] + A.elements[1][2]*B.elements[2];
   C.elements[2] = A.elements[2][0]*B.elements[0] + A.elements[2][1]*B.elements[1] + A.elements[2][2]*B.elements[2];
@@ -646,42 +648,42 @@ void FastMult(Mat3x3& A, ColMatrix& B, Vect3& C){  // C = A*B
 
 
 // friend of Mat3x3, ColMatrix, & Vect3
-void FastMult(Mat3x3& A, Vect3& B, ColMatrix& C){  // C = A*B
+void POEMS::FastMult(Mat3x3& A, Vect3& B, ColMatrix& C){  // C = A*B
   C.elements[0] = A.elements[0][0]*B.elements[0] + A.elements[0][1]*B.elements[1] + A.elements[0][2]*B.elements[2];
   C.elements[1] = A.elements[1][0]*B.elements[0] + A.elements[1][1]*B.elements[1] + A.elements[1][2]*B.elements[2];
   C.elements[2] = A.elements[2][0]*B.elements[0] + A.elements[2][1]*B.elements[1] + A.elements[2][2]*B.elements[2];
 }
 
 // friend of Mat3x3 & Vect3
-void FastTMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = A^T*B
+void POEMS::FastTMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = A^T*B
   C.elements[0] = A.elements[0][0]*B.elements[0] + A.elements[1][0]*B.elements[1] + A.elements[2][0]*B.elements[2];
   C.elements[1] = A.elements[0][1]*B.elements[0] + A.elements[1][1]*B.elements[1] + A.elements[2][1]*B.elements[2];
   C.elements[2] = A.elements[0][2]*B.elements[0] + A.elements[1][2]*B.elements[1] + A.elements[2][2]*B.elements[2];
 }
 
 // friend of Mat3x3 & Vect3
-void FastNegMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = -A*B
+void POEMS::FastNegMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = -A*B
   C.elements[0] = -A.elements[0][0]*B.elements[0] - A.elements[0][1]*B.elements[1] - A.elements[0][2]*B.elements[2];
   C.elements[1] = -A.elements[1][0]*B.elements[0] - A.elements[1][1]*B.elements[1] - A.elements[1][2]*B.elements[2];
   C.elements[2] = -A.elements[2][0]*B.elements[0] - A.elements[2][1]*B.elements[1] - A.elements[2][2]*B.elements[2];
 }
 
 // friend of Mat3x3 & Vect3
-void FastNegTMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = -A^T*B
+void POEMS::FastNegTMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = -A^T*B
   C.elements[0] = -A.elements[0][0]*B.elements[0] - A.elements[1][0]*B.elements[1] - A.elements[2][0]*B.elements[2];
   C.elements[1] = -A.elements[0][1]*B.elements[0] - A.elements[1][1]*B.elements[1] - A.elements[2][1]*B.elements[2];
   C.elements[2] = -A.elements[0][2]*B.elements[0] - A.elements[1][2]*B.elements[1] - A.elements[2][2]*B.elements[2];
 }
 
 // friend of Vect3
-void FastMult(double a, Vect3& B, Vect3& C){  // C = a*B
+void POEMS::FastMult(double a, Vect3& B, Vect3& C){  // C = a*B
   C.elements[0] = a*B.elements[0];
   C.elements[1] = a*B.elements[1];
   C.elements[2] = a*B.elements[2];
 }
 
 // friend of Mat4x4 & Vect4
-void FastMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = A*B
+void POEMS::FastMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = A*B
   C.elements[0] = A.elements[0][0]*B.elements[0] + A.elements[0][1]*B.elements[1] + A.elements[0][2]*B.elements[2] + A.elements[0][3]*B.elements[3];
   C.elements[1] = A.elements[1][0]*B.elements[0] + A.elements[1][1]*B.elements[1] + A.elements[1][2]*B.elements[2] + A.elements[1][3]*B.elements[3];
   C.elements[2] = A.elements[2][0]*B.elements[0] + A.elements[2][1]*B.elements[1] + A.elements[2][2]*B.elements[2] + A.elements[2][3]*B.elements[3];
@@ -689,7 +691,7 @@ void FastMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = A*B
 }
 
 // friend of Mat4x4 & Vect4
-void FastTMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = A^T*B
+void POEMS::FastTMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = A^T*B
   C.elements[0] = A.elements[0][0]*B.elements[0] + A.elements[1][0]*B.elements[1] + A.elements[2][0]*B.elements[2] + A.elements[3][0]*B.elements[3];
   C.elements[1] = A.elements[0][1]*B.elements[0] + A.elements[1][1]*B.elements[1] + A.elements[2][1]*B.elements[2] + A.elements[3][1]*B.elements[3];
   C.elements[2] = A.elements[0][2]*B.elements[0] + A.elements[1][2]*B.elements[1] + A.elements[2][2]*B.elements[2] + A.elements[3][2]*B.elements[3];
@@ -697,7 +699,7 @@ void FastTMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = A^T*B
 }
 
 // friend of Mat4x4 & Vect4
-void FastNegMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = -A*B
+void POEMS::FastNegMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = -A*B
   C.elements[0] = -A.elements[0][0]*B.elements[0] - A.elements[0][1]*B.elements[1] - A.elements[0][2]*B.elements[2] - A.elements[0][3]*B.elements[3];
   C.elements[1] = -A.elements[1][0]*B.elements[0] - A.elements[1][1]*B.elements[1] - A.elements[1][2]*B.elements[2] - A.elements[1][3]*B.elements[3];
   C.elements[2] = -A.elements[2][0]*B.elements[0] - A.elements[2][1]*B.elements[1] - A.elements[2][2]*B.elements[2] - A.elements[2][3]*B.elements[3];
@@ -705,7 +707,7 @@ void FastNegMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = -A*B
 }
 
 // friend of Mat4x4 & Vect4
-void FastNegTMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = -A^T*B
+void POEMS::FastNegTMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = -A^T*B
   C.elements[0] = -A.elements[0][0]*B.elements[0] - A.elements[1][0]*B.elements[1] - A.elements[2][0]*B.elements[2] - A.elements[3][0]*B.elements[3];
   C.elements[1] = -A.elements[0][1]*B.elements[0] - A.elements[1][1]*B.elements[1] - A.elements[2][1]*B.elements[2] - A.elements[3][1]*B.elements[3];
   C.elements[2] = -A.elements[0][2]*B.elements[0] - A.elements[1][2]*B.elements[1] - A.elements[2][2]*B.elements[2] - A.elements[3][2]*B.elements[3];
@@ -713,7 +715,7 @@ void FastNegTMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = -A^T*B
 }
 
 // friend of Vect4
-void FastMult(double a, Vect4& B, Vect4& C){  // C = a*B
+void POEMS::FastMult(double a, Vect4& B, Vect4& C){  // C = a*B
   C.elements[0] = a*B.elements[0];
   C.elements[1] = a*B.elements[1];
   C.elements[2] = a*B.elements[2];
@@ -721,7 +723,7 @@ void FastMult(double a, Vect4& B, Vect4& C){  // C = a*B
 }
 
 // friend of Matrix & Mat6x6
-void FastMultT(Matrix& A, Matrix& B, Mat6x6& C){  // C = A*B^T
+void POEMS::FastMultT(Matrix& A, Matrix& B, Mat6x6& C){  // C = A*B^T
   int i,j,k,n;
   n = A.numcols;
 
@@ -734,7 +736,7 @@ void FastMultT(Matrix& A, Matrix& B, Mat6x6& C){  // C = A*B^T
 }
 
 // friend Matrix, Vect6, ColMatrix
-void FastMult(Matrix& A, ColMatrix& B, Vect6& C){
+void POEMS::FastMult(Matrix& A, ColMatrix& B, Vect6& C){
   int ca = A.numcols;
 
   int i,k;
@@ -746,7 +748,7 @@ void FastMult(Matrix& A, ColMatrix& B, Vect6& C){
 }
 
 // friend of Matrix & Mat6x6
-void FastMult(Mat6x6& A, Matrix& B, Matrix& C){  // C = A*B
+void POEMS::FastMult(Mat6x6& A, Matrix& B, Matrix& C){  // C = A*B
   // assumes dimensions are already correct!
   int cb = B.numcols;
 
@@ -760,7 +762,7 @@ void FastMult(Mat6x6& A, Matrix& B, Matrix& C){  // C = A*B
 }
 
 // friend Matrix, Vect6, ColMatrix
-void FastTMult(Matrix& A, Vect6& B, ColMatrix& C){  // C = A^T*B
+void POEMS::FastTMult(Matrix& A, Vect6& B, ColMatrix& C){  // C = A^T*B
   int n = C.numrows;
   int i,k;
   for(i=0;i<n;i++){
@@ -771,7 +773,7 @@ void FastTMult(Matrix& A, Vect6& B, ColMatrix& C){  // C = A^T*B
 }
 
 // friend of Mat3x3
-void FastMult(Mat3x3& A, Mat3x3& B, Mat3x3& C){  // C = A*B
+void POEMS::FastMult(Mat3x3& A, Mat3x3& B, Mat3x3& C){  // C = A*B
   C.elements[0][0] = A.elements[0][0]*B.elements[0][0] + A.elements[0][1]*B.elements[1][0] + A.elements[0][2]*B.elements[2][0];
   C.elements[0][1] = A.elements[0][0]*B.elements[0][1] + A.elements[0][1]*B.elements[1][1] + A.elements[0][2]*B.elements[2][1];
   C.elements[0][2] = A.elements[0][0]*B.elements[0][2] + A.elements[0][1]*B.elements[1][2] + A.elements[0][2]*B.elements[2][2];
@@ -786,7 +788,7 @@ void FastMult(Mat3x3& A, Mat3x3& B, Mat3x3& C){  // C = A*B
 }
 
 // friend of Mat3x3
-void FastMultT(Mat3x3& A, Mat3x3& B, Mat3x3& C){  // C = A*B^T
+void POEMS::FastMultT(Mat3x3& A, Mat3x3& B, Mat3x3& C){  // C = A*B^T
   C.elements[0][0] = A.elements[0][0]*B.elements[0][0] + A.elements[0][1]*B.elements[0][1] + A.elements[0][2]*B.elements[0][2];
   C.elements[0][1] = A.elements[0][0]*B.elements[1][0] + A.elements[0][1]*B.elements[1][1] + A.elements[0][2]*B.elements[1][2];
   C.elements[0][2] = A.elements[0][0]*B.elements[2][0] + A.elements[0][1]*B.elements[2][1] + A.elements[0][2]*B.elements[2][2];
@@ -801,7 +803,7 @@ void FastMultT(Mat3x3& A, Mat3x3& B, Mat3x3& C){  // C = A*B^T
 }
 
 // friend of Mat4x4
-void FastMult(Mat4x4& A, Mat4x4& B, Mat4x4& C){  // C = A*B
+void POEMS::FastMult(Mat4x4& A, Mat4x4& B, Mat4x4& C){  // C = A*B
   C.elements[0][0] = A.elements[0][0]*B.elements[0][0] + A.elements[0][1]*B.elements[1][0] + A.elements[0][2]*B.elements[2][0] + A.elements[0][3]*B.elements[3][0];
   C.elements[0][1] = A.elements[0][0]*B.elements[0][1] + A.elements[0][1]*B.elements[1][1] + A.elements[0][2]*B.elements[2][1] + A.elements[0][3]*B.elements[3][1];
   C.elements[0][2] = A.elements[0][0]*B.elements[0][2] + A.elements[0][1]*B.elements[1][2] + A.elements[0][2]*B.elements[2][2] + A.elements[0][3]*B.elements[3][2];
@@ -824,7 +826,7 @@ void FastMult(Mat4x4& A, Mat4x4& B, Mat4x4& C){  // C = A*B
 }
 
 // friend of Mat4x4
-void FastMultT(Mat4x4& A, Mat4x4& B, Mat4x4& C){  // C = A*B^T
+void POEMS::FastMultT(Mat4x4& A, Mat4x4& B, Mat4x4& C){  // C = A*B^T
   C.elements[0][0] = A.elements[0][0]*B.elements[0][0] + A.elements[0][1]*B.elements[0][1] + A.elements[0][2]*B.elements[0][2] + A.elements[0][3]*B.elements[0][3];
   C.elements[0][1] = A.elements[0][0]*B.elements[1][0] + A.elements[0][1]*B.elements[1][1] + A.elements[0][2]*B.elements[1][2] + A.elements[0][3]*B.elements[1][3];
   C.elements[0][2] = A.elements[0][0]*B.elements[2][0] + A.elements[0][1]*B.elements[2][1] + A.elements[0][2]*B.elements[2][2] + A.elements[0][3]*B.elements[2][3];
@@ -848,7 +850,7 @@ void FastMultT(Mat4x4& A, Mat4x4& B, Mat4x4& C){  // C = A*B^T
 }
 
 // friend of Mat6x6
-void FastMult(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A*B
+void POEMS::FastMult(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A*B
   int i,j,k;
   for(i=0;i<6;i++)
     for(j=0;j<6;j++){
@@ -859,7 +861,7 @@ void FastMult(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A*B
 }
 
 // friend of Mat6x6
-void FastMultT(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A*B
+void POEMS::FastMultT(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A*B
   int i,j,k;
   for(i=0;i<6;i++)
     for(j=0;j<6;j++){
@@ -870,7 +872,7 @@ void FastMultT(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A*B
 }
 
 // friend of Mat6x6
-void FastTMult(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A^T*B
+void POEMS::FastTMult(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A^T*B
   int i,j,k;
   for(i=0;i<6;i++)
     for(j=0;j<6;j++){
@@ -881,13 +883,13 @@ void FastTMult(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A^T*B
 }
 
 // friend of Mat6x6 & Vect6
-void FastMult(Mat6x6& A, Vect6& B, Vect6& C){  // C = A*B
+void POEMS::FastMult(Mat6x6& A, Vect6& B, Vect6& C){  // C = A*B
   for(int i=0;i<6;i++)
     C.elements[i] = A.elements[i][0]*B.elements[0] + A.elements[i][1]*B.elements[1] + A.elements[i][2]*B.elements[2] + A.elements[i][3]*B.elements[3] + A.elements[i][4]*B.elements[4] + A.elements[i][5]*B.elements[5];
 }
 
 // friend of Mat6x6 & Vect6
-void FastTMult(Mat6x6& A, Vect6& B, Vect6& C){  // C = A^T*B
+void POEMS::FastTMult(Mat6x6& A, Vect6& B, Vect6& C){  // C = A^T*B
   for(int i=0;i<6;i++)
     C.elements[i] = A.elements[0][i]*B.elements[0] + A.elements[1][i]*B.elements[1] + A.elements[2][i]*B.elements[2] + A.elements[3][i]*B.elements[3] + A.elements[4][i]*B.elements[4] + A.elements[5][i]*B.elements[5];
 }
@@ -897,21 +899,21 @@ void FastTMult(Mat6x6& A, Vect6& B, Vect6& C){  // C = A^T*B
 //
 
 // friend of Vect3
-void FastAdd(Vect3& A, Vect3& B, Vect3& C){ // C = A+B
+void POEMS::FastAdd(Vect3& A, Vect3& B, Vect3& C){ // C = A+B
   C.elements[0] = A.elements[0] + B.elements[0];
   C.elements[1] = A.elements[1] + B.elements[1];
   C.elements[2] = A.elements[2] + B.elements[2];
 }
 
 // friend of Vect4
-void FastAdd(Vect4& A, Vect4& B, Vect4& C){ // C = A+B
+void POEMS::FastAdd(Vect4& A, Vect4& B, Vect4& C){ // C = A+B
   C.elements[0] = A.elements[0] + B.elements[0];
   C.elements[1] = A.elements[1] + B.elements[1];
   C.elements[2] = A.elements[2] + B.elements[2];
   C.elements[3] = A.elements[3] + B.elements[3];
 }
 
-void FastAdd(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A+B
+void POEMS::FastAdd(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A+B
   int i,j;
   for(i=0;i<6;i++)
     for(j=0;j<6;j++)
@@ -919,7 +921,7 @@ void FastAdd(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A+B
 }
 
 // friend of Vect6
-void FastAdd(Vect6& A, Vect6& B, Vect6& C){ // C = A-B
+void POEMS::FastAdd(Vect6& A, Vect6& B, Vect6& C){ // C = A-B
   C.elements[0] = A.elements[0] + B.elements[0];
   C.elements[1] = A.elements[1] + B.elements[1];
   C.elements[2] = A.elements[2] + B.elements[2];
@@ -933,21 +935,21 @@ void FastAdd(Vect6& A, Vect6& B, Vect6& C){ // C = A-B
 //
 
 // friend of Vect3
-void FastSubt(Vect3& A, Vect3& B, Vect3& C){ // C = A-B
+void POEMS::FastSubt(Vect3& A, Vect3& B, Vect3& C){ // C = A-B
   C.elements[0] = A.elements[0] - B.elements[0];
   C.elements[1] = A.elements[1] - B.elements[1];
   C.elements[2] = A.elements[2] - B.elements[2];
 }
 
 // friend of Vect4
-void FastSubt(Vect4& A, Vect4& B, Vect4& C){ // C = A-B
+void POEMS::FastSubt(Vect4& A, Vect4& B, Vect4& C){ // C = A-B
   C.elements[0] = A.elements[0] - B.elements[0];
   C.elements[1] = A.elements[1] - B.elements[1];
   C.elements[2] = A.elements[2] - B.elements[2];
   C.elements[3] = A.elements[3] - B.elements[3];
 }
 
-void FastSubt(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A-B
+void POEMS::FastSubt(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A-B
   int i,j;
   for(i=0;i<6;i++)
     for(j=0;j<6;j++)
@@ -955,7 +957,7 @@ void FastSubt(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A-B
 }
 
 // friend of Vect6
-void FastSubt(Vect6& A, Vect6& B, Vect6& C){ // C = A-B
+void POEMS::FastSubt(Vect6& A, Vect6& B, Vect6& C){ // C = A-B
   C.elements[0] = A.elements[0] - B.elements[0];
   C.elements[1] = A.elements[1] - B.elements[1];
   C.elements[2] = A.elements[2] - B.elements[2];
@@ -965,33 +967,33 @@ void FastSubt(Vect6& A, Vect6& B, Vect6& C){ // C = A-B
 }
 
 // friend of ColMatMap
-void FastAssign(ColMatMap& A, ColMatMap& C){
+void POEMS::FastAssign(ColMatMap& A, ColMatMap& C){
   for(int i=0;i<C.numrows;i++)
     *(C.elements[i]) = *(A.elements[i]);
 }
 
 // friend of ColMatrix
-void FastAssign(ColMatrix& A, ColMatrix& C){ //C = A
+void POEMS::FastAssign(ColMatrix& A, ColMatrix& C){ //C = A
   for(int i=0;i<C.numrows;i++)
     C.elements[i] = A.elements[i];
 }
 
 // friend of Vect3
-void FastAssign(Vect3& A, Vect3& C){ //C = A
+void POEMS::FastAssign(Vect3& A, Vect3& C){ //C = A
     C.elements[0] = A.elements[0];
     C.elements[1] = A.elements[1];
     C.elements[2] = A.elements[2];
 }
 
 // friend of Vect3 & ColMatrix
-void FastAssign(ColMatrix& A, Vect3& C){ //C = A
+void POEMS::FastAssign(ColMatrix& A, Vect3& C){ //C = A
     C.elements[0] = A.elements[0];
     C.elements[1] = A.elements[1];
     C.elements[2] = A.elements[2];
 }
 
 // friend of Vect4
-void FastAssign(Vect4& A, Vect4& C){ //C = A
+void POEMS::FastAssign(Vect4& A, Vect4& C){ //C = A
     C.elements[0] = A.elements[0];
     C.elements[1] = A.elements[1];
     C.elements[2] = A.elements[2];
@@ -999,7 +1001,7 @@ void FastAssign(Vect4& A, Vect4& C){ //C = A
 }
 
 // friend of Mat3x3
-void FastAssignT(Mat3x3& A, Mat3x3& C){
+void POEMS::FastAssignT(Mat3x3& A, Mat3x3& C){
   C.elements[0][0] = A.elements[0][0];
   C.elements[1][1] = A.elements[1][1];
   C.elements[2][2] = A.elements[2][2];
@@ -1015,7 +1017,7 @@ void FastAssignT(Mat3x3& A, Mat3x3& C){
 }
 
 // friend of Mat4x4
-void FastAssignT(Mat4x4& A, Mat4x4& C){
+void POEMS::FastAssignT(Mat4x4& A, Mat4x4& C){
   C.elements[0][0] = A.elements[0][0];
   C.elements[1][1] = A.elements[1][1];
   C.elements[2][2] = A.elements[2][2];
diff --git a/lib/poems/fastmatrixops.h b/lib/poems/fastmatrixops.h
index b2784a6e53..4c3c1353bd 100644
--- a/lib/poems/fastmatrixops.h
+++ b/lib/poems/fastmatrixops.h
@@ -18,6 +18,7 @@
 #ifndef FASTMATRIXOPS_H
 #define FASTMATRIXOPS_H
 
+namespace POEMS {
 class ColMatMap;
 class ColMatrix;
 class Mat3x3;
@@ -102,5 +103,5 @@ void FastAssign(ColMatrix&A, Vect3& C);
 void FastAssign(Vect4& A, Vect4& C);          // C = A
 void FastAssignT(Mat3x3& A, Mat3x3& C);       // C = A^T
 void FastAssignT(Mat4x4& A, Mat4x4& C);       // C = A^T
-
+}
 #endif
diff --git a/lib/poems/fixedpoint.cpp b/lib/poems/fixedpoint.cpp
index 238ddfed70..c28b160c18 100644
--- a/lib/poems/fixedpoint.cpp
+++ b/lib/poems/fixedpoint.cpp
@@ -24,6 +24,8 @@
 #include "virtualmatrix.h"
 
 using namespace std;
+using namespace POEMS;
+
 
 FixedPoint::FixedPoint(){
 }
diff --git a/lib/poems/fixedpoint.h b/lib/poems/fixedpoint.h
index fb8f23b0ae..5da1d6d69c 100644
--- a/lib/poems/fixedpoint.h
+++ b/lib/poems/fixedpoint.h
@@ -24,6 +24,7 @@
 #include "point.h"
 #include "vect3.h"
 
+namespace POEMS {
 class FixedPoint : public Point  {
 public:
   FixedPoint();
@@ -35,5 +36,5 @@ public:
   bool ReadInPointData(std::istream& in);
   void WriteOutPointData(std::ostream& out);
 };
-
+}
 #endif
diff --git a/lib/poems/freebodyjoint.cpp b/lib/poems/freebodyjoint.cpp
index e6c59340f3..0022ebd9ff 100644
--- a/lib/poems/freebodyjoint.cpp
+++ b/lib/poems/freebodyjoint.cpp
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: freebodyjoint.cpp                                       *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,10 +11,10 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
- 
+
 #include "freebodyjoint.h"
 
 #include <iostream>
@@ -28,10 +28,12 @@
 #include "mat6x6.h"
 #include "vect3.h"
 #include "virtualmatrix.h"
-   
+
+using namespace POEMS;
+
 
 FreeBodyJoint::FreeBodyJoint(){
-  DimQandU(7,6);  
+  DimQandU(7,6);
 }
 
 FreeBodyJoint::~FreeBodyJoint(){
@@ -49,112 +51,112 @@ void FreeBodyJoint::WriteOutJointData(std::ostream& out){
 }
 
 void FreeBodyJoint::ComputeLocalTransform(){
-  Mat3x3 ko_C_k;  
-  EP_Transformation(q, ko_C_k);   
-  FastMult(pk_C_ko,ko_C_k,pk_C_k);  
+  Mat3x3 ko_C_k;
+  EP_Transformation(q, ko_C_k);
+  FastMult(pk_C_ko,ko_C_k,pk_C_k);
 }
 
 Matrix FreeBodyJoint::GetForward_sP(){
   Mat6x6 sP;
-  //sP.Identity();      
-  
-  sP.Zeros();  
+  //sP.Identity();
+
+  sP.Zeros();
   Mat3x3 temp0=T(pk_C_k);
   for(int i=1;i<4;i++){
 	  sP(i,i)=1.0;
 	  for(int j=1;j<4;j++){
 		  sP(3+i,3+j)=temp0(i,j);
 		  }
-	  } 	  	  
-  return sP;    
+	  } 	  	
+  return sP;
 }
 
 Matrix FreeBodyJoint::GetBackward_sP(){
   Mat6x6 sP;
-  sP.Identity();        
+  sP.Identity();
   sP =-1.0*sP;
-  cout<<"Did I come here in "<<endl;
-  return sP;    
+  std::cout<<"Did I come here in "<<std::endl;
+  return sP;
 }
 
 
 void FreeBodyJoint::UpdateForward_sP( Matrix& sP){
   // do nothing
 }
-  
+
 void FreeBodyJoint::UpdateBackward_sP( Matrix& sP){
   // do nothing
-}  
-  
+}
+
 void FreeBodyJoint::ForwardKinematics(){
- //cout<<"Check in freebody "<<q<<" "<<qdot<<endl;
+ //std::cout<<"Check in freebody "<<q<<" "<<qdot<<std::endl;
   EP_Normalize(q);
 
   // COMMENT STEP1: CALCULATE ORIENTATIONS
-  ComputeForwardTransforms();  
-  
-    
+  ComputeForwardTransforms();
+
+
   //COMMENT STEP2: CALCULATE POSITION VECTORS
-  Vect3 result1, result2, result3, result4; 
-  
+  Vect3 result1, result2, result3, result4;
+
   result1.BasicSet(0,q.BasicGet(4));
   result1.BasicSet(1,q.BasicGet(5));
   result1.BasicSet(2,q.BasicGet(6));
-  
-  FastAssign(result1,r12);    
+
+  FastAssign(result1,r12);
   FastNegMult(k_C_pk,r12,r21);
-  
-  FastAssign(r12,body2->r);  
-    
-  //COMMENT STEP3: CALCULATE QDOT  
+
+  FastAssign(r12,body2->r);
+
+  //COMMENT STEP3: CALCULATE QDOT
   qdot_to_u(q, u, qdot);
-  
-  
+
+
   Vect3 WN;
   WN.BasicSet(0,u.BasicGet(0));
   WN.BasicSet(1,u.BasicGet(1));
   WN.BasicSet(2,u.BasicGet(2));
-    
-  Vect3 VN; 
+
+  Vect3 VN;
   VN.BasicSet(0,u.BasicGet(3));
   VN.BasicSet(1,u.BasicGet(4));
-  VN.BasicSet(2,u.BasicGet(5));  
-    
-  FastAssign(WN,body2->omega_k);  
- 
-  Vect3 pk_w_k;
-  FastMult(body2->n_C_k,WN,pk_w_k);      
-  FastAssign(pk_w_k,body2->omega);
-  
+  VN.BasicSet(2,u.BasicGet(5));
+
+  FastAssign(WN,body2->omega_k);
+
+  Vect3 pk_w_k;
+  FastMult(body2->n_C_k,WN,pk_w_k);
+  FastAssign(pk_w_k,body2->omega);
+
+
+
+  //COMMENT STEP5: CALCULATE VELOCITES
+  FastAssign(VN,body2->v);
+  FastTMult(body2->n_C_k,body2->v,body2->v_k);
+
+
+  //CALCULATE KE
 
-  
-  //COMMENT STEP5: CALCULATE VELOCITES        
-  FastAssign(VN,body2->v);    
-  FastTMult(body2->n_C_k,body2->v,body2->v_k);        
-  
-  
-  //CALCULATE KE          
- 
   Matrix tempke;
-  tempke = T(body2->v)*(body2->v);    
+  tempke = T(body2->v)*(body2->v);
   double ke = 0.0;
-  ke = body2->mass*tempke(1,1);  
+  ke = body2->mass*tempke(1,1);
   FastMult(body2->inertia,body2->omega_k,result1);
-  tempke= T(body2->omega_k)*result1;  
+  tempke= T(body2->omega_k)*result1;
   ke = 0.5*ke + 0.5*tempke(1,1);
   body2->KE=ke;
- 
-  
+
+
   //COMMENT STEP6: CALCULATE STATE EXPLICIT ANGULAR ACCELERATIONS
   body2->alpha_t.Zeros();
-    
-    
+
+
   //COMMENT STEP7: CALCULATE STATE EXPLICIT ACCELERATIONS
-  body2->a_t.Zeros();   
-  
+  body2->a_t.Zeros();
+
   }
 
 void FreeBodyJoint::BackwardKinematics(){
-cout<<"Did I come here "<<endl;
-         
+std::cout<<"Did I come here "<<std::endl;
+
 }
diff --git a/lib/poems/freebodyjoint.h b/lib/poems/freebodyjoint.h
index 10574847e1..8b4bec2cbb 100644
--- a/lib/poems/freebodyjoint.h
+++ b/lib/poems/freebodyjoint.h
@@ -23,12 +23,12 @@
 #include "joint.h"
 #include "matrix.h"
 
-
+namespace POEMS {
 class FreeBodyJoint : public Joint{
-public: 
+public:
   FreeBodyJoint();
   ~FreeBodyJoint();
-  
+
   JointType GetType();
   bool ReadInJointData(std::istream& in);
   void WriteOutJointData(std::ostream& out);
@@ -40,5 +40,5 @@ public:
   void ForwardKinematics();
   void BackwardKinematics();
 };
-
+}
 #endif
diff --git a/lib/poems/inertialframe.cpp b/lib/poems/inertialframe.cpp
index 98ec820e7f..19ca7cdb0b 100644
--- a/lib/poems/inertialframe.cpp
+++ b/lib/poems/inertialframe.cpp
@@ -21,6 +21,8 @@
 #include "virtualmatrix.h"
 
 using namespace std;
+using namespace POEMS;
+
 
 InertialFrame::InertialFrame(){
   gravity.Zeros();
diff --git a/lib/poems/inertialframe.h b/lib/poems/inertialframe.h
index 3620641537..ae987cdc56 100644
--- a/lib/poems/inertialframe.h
+++ b/lib/poems/inertialframe.h
@@ -24,7 +24,7 @@
 #include "body.h"
 #include "vect3.h"
 
-
+namespace POEMS {
 class InertialFrame : public Body  {
   Vect3 gravity;
 public:
@@ -36,5 +36,5 @@ public:
   bool ReadInBodyData(std::istream& in);
   void WriteOutBodyData(std::ostream& out);
 };
-
+}
 #endif
diff --git a/lib/poems/joint.cpp b/lib/poems/joint.cpp
index ff24d5ebf5..3e356337cb 100644
--- a/lib/poems/joint.cpp
+++ b/lib/poems/joint.cpp
@@ -36,6 +36,8 @@
 #include "virtualmatrix.h"
 
 using namespace std;
+using namespace POEMS;
+
 
 Joint::Joint(){
   body1 = body2 = 0;
@@ -245,7 +247,7 @@ void Joint::ComputeBackwardGlobalTransform(){
 // global joint functions
 //
 
-Joint* NewJoint(int type){
+Joint* POEMS::NewJoint(int type){
   switch( JointType(type) )
   {
     case FREEBODYJOINT : return new FreeBodyJoint;
diff --git a/lib/poems/joint.h b/lib/poems/joint.h
index 958805c4b5..fa9b6826a7 100644
--- a/lib/poems/joint.h
+++ b/lib/poems/joint.h
@@ -25,6 +25,7 @@
 #include "matrix.h"
 #include "vect3.h"
 
+namespace POEMS {
 class VirtualMatrix;
 
 enum JointType {
@@ -124,5 +125,5 @@ public:
 
 // global joint functions
 Joint* NewJoint(int type);
-
+}
 #endif
diff --git a/lib/poems/mat3x3.cpp b/lib/poems/mat3x3.cpp
index 3d9f1adcca..8a5098ff59 100644
--- a/lib/poems/mat3x3.cpp
+++ b/lib/poems/mat3x3.cpp
@@ -21,6 +21,8 @@
 #include "mat3x3.h"
 
 using namespace std;
+using namespace POEMS;
+
 
 Mat3x3::Mat3x3(){
   numrows = numcols = 3;
diff --git a/lib/poems/mat3x3.h b/lib/poems/mat3x3.h
index 18abeadddc..bc38e6d393 100644
--- a/lib/poems/mat3x3.h
+++ b/lib/poems/mat3x3.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: mat3x3.h                                                *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -21,6 +21,7 @@
 #include <iostream>
 #include "virtualmatrix.h"
 
+namespace POEMS {
 class Vect3;
 class Mat6x6;
 class ColMatrix;
@@ -67,16 +68,15 @@ public:
   friend void FastMult(Mat3x3& A, Mat3x3& B, Mat3x3& C);
   friend void FastMultT(Mat3x3& A, Mat3x3& B, Mat3x3& C);
   friend void FastAssignT(Mat3x3& A, Mat3x3& C);
-  friend void FastMult(Mat3x3& A, Vect3& B, ColMatrix& C);  
-  
+  friend void FastMult(Mat3x3& A, Vect3& B, ColMatrix& C);
+
   friend void OnPopulateSC(Vect3& gamma, Mat3x3& C, Mat6x6& SC);
   friend void OnPopulateSI(Mat3x3& inertia, double mass, Mat6x6& sI);
 
   friend void FastMult(Mat3x3& A, ColMatrix& B, Vect3& C);
-  
+
   friend void EP_Transformation(ColMatrix& q, Mat3x3& C);
   friend void EP_FromTransformation(ColMatrix& q, Mat3x3& C);
-  
 };
-
+}
 #endif
diff --git a/lib/poems/mat4x4.cpp b/lib/poems/mat4x4.cpp
index a6a587bc03..9a0e7b8d56 100644
--- a/lib/poems/mat4x4.cpp
+++ b/lib/poems/mat4x4.cpp
@@ -21,6 +21,8 @@
 #include <iostream>
 
 using namespace std;
+using namespace POEMS;
+
 
 Mat4x4::Mat4x4(){
   numrows = numcols = 4;
diff --git a/lib/poems/mat4x4.h b/lib/poems/mat4x4.h
index a6ae232473..3f6d97ba15 100644
--- a/lib/poems/mat4x4.h
+++ b/lib/poems/mat4x4.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: mat4x4.h                                                *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -21,17 +21,18 @@
 #include <iostream>
 #include "virtualmatrix.h"
 
+namespace POEMS {
 class Vect4;
 class Matrix;
 
 class Mat4x4 : public VirtualMatrix  {
   double elements[4][4];
-public: 
+public:
   Mat4x4();
   ~Mat4x4();
   Mat4x4(const Mat4x4& A);  // copy constructor
   Mat4x4(const VirtualMatrix& A);  // copy constructor
-  
+
   double& operator_2int (int i, int j); // array access
   double Get_2int(int i, int j) const;
   void Set_2int(int i, int j, double value);
@@ -64,5 +65,5 @@ public:
   friend void FastMultT(Mat4x4& A, Mat4x4& B, Mat4x4& C);
   friend void FastAssignT(Mat4x4& A, Mat4x4& C);
 };
-
+}
 #endif
diff --git a/lib/poems/mat6x6.cpp b/lib/poems/mat6x6.cpp
index fdc917e03d..e9dde2fe87 100644
--- a/lib/poems/mat6x6.cpp
+++ b/lib/poems/mat6x6.cpp
@@ -21,6 +21,8 @@
 #include <iostream>
 
 using namespace std;
+using namespace POEMS;
+
 
 Mat6x6::Mat6x6(){
   numrows = numcols = 6;
diff --git a/lib/poems/mat6x6.h b/lib/poems/mat6x6.h
index 5eaa4f803b..a611bc8283 100644
--- a/lib/poems/mat6x6.h
+++ b/lib/poems/mat6x6.h
@@ -21,6 +21,7 @@
 
 #include "virtualmatrix.h"
 
+namespace POEMS {
 class Matrix;
 class Mat3x3;
 class Vect6;
@@ -73,5 +74,5 @@ public:
   friend void OnPopulateSC(Vect3& gamma, Mat3x3& C, Mat6x6& SC);
   friend void OnPopulateSI(Mat3x3& inertia, double mass, Mat6x6& sI);
 };
-
+}
 #endif
diff --git a/lib/poems/matrices.h b/lib/poems/matrices.h
index 7a7e2c4b58..15f0d3ad23 100644
--- a/lib/poems/matrices.h
+++ b/lib/poems/matrices.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: matrices.h                                              *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -20,23 +20,14 @@
 #define MATRICES_H
 
 #include "matrix.h"
-
 #include "colmatrix.h"
-
 #include "rowmatrix.h"
-
 #include "mat3x3.h"
-
 #include "vect3.h"
-
 #include "mat4x4.h"
-
 #include "vect4.h"
-
 #include "mat6x6.h"
-
 #include "vect6.h"
-
 #include "colmatmap.h"
 
 #endif
diff --git a/lib/poems/matrix.cpp b/lib/poems/matrix.cpp
index f05d6f815c..f7b0c631f2 100644
--- a/lib/poems/matrix.cpp
+++ b/lib/poems/matrix.cpp
@@ -21,6 +21,8 @@
 #include <cstdlib>
 
 using namespace std;
+using namespace POEMS;
+
 
 Matrix::Matrix(){
   numrows = numcols = 0;
diff --git a/lib/poems/matrix.h b/lib/poems/matrix.h
index 8bd8110760..c2ed92873c 100644
--- a/lib/poems/matrix.h
+++ b/lib/poems/matrix.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: matrix.h                                                *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -22,6 +22,7 @@
 
 #include "virtualmatrix.h"
 
+namespace POEMS {
 class Mat3x3;
 class Mat4x4;
 class Mat6x6;
@@ -73,7 +74,6 @@ public:
   friend void FastMult(Mat6x6& A, Matrix& B, Matrix& C);
   friend void FastMult(Matrix& A, ColMatrix& B, Vect6& C);
   friend void FastMultT(Matrix& A, Matrix& B, Mat6x6& C);
-  
 };
-
+}
 #endif
diff --git a/lib/poems/matrixfun.cpp b/lib/poems/matrixfun.cpp
index 99fbae4ca1..037e986a99 100644
--- a/lib/poems/matrixfun.cpp
+++ b/lib/poems/matrixfun.cpp
@@ -27,12 +27,14 @@
 #include "virtualrowmatrix.h"
 
 using namespace std;
+using namespace POEMS;
+
 
 //
 //  Create a new matrix
 //
 
-VirtualMatrix* NewMatrix(int type){
+VirtualMatrix* POEMS::NewMatrix(int type){
   switch( MatrixType(type) )
     {
       case MATRIX : return new Matrix;
@@ -50,7 +52,7 @@ VirtualMatrix* NewMatrix(int type){
 // Transpose
 //
 
-Matrix T(const VirtualMatrix& A){
+Matrix POEMS::T(const VirtualMatrix& A){
 	int numrows = A.GetNumRows();
 	int numcols = A.GetNumCols();
 	Matrix C(numcols,numrows);
@@ -60,8 +62,8 @@ Matrix T(const VirtualMatrix& A){
 	return C;
 }
 
-Mat3x3 T(const Mat3x3& A){
-	Mat3x3 C;
+Mat3x3 POEMS::T(const Mat3x3& A){
+        Mat3x3 C;
 	C.elements[0][0] = A.elements[0][0];
 	C.elements[1][1] = A.elements[1][1];
 	C.elements[2][2] = A.elements[2][2];
@@ -76,7 +78,7 @@ Mat3x3 T(const Mat3x3& A){
 	return C;
 }
 
-Mat6x6 T(const Mat6x6& A){
+Mat6x6 POEMS::T(const Mat6x6& A){
 	Mat6x6 C;
 	int i,j;
 	for(i=0;i<6;i++)
@@ -86,7 +88,7 @@ Mat6x6 T(const Mat6x6& A){
 	return C;
 }
 
-Matrix T(const Vect3& A){
+Matrix POEMS::T(const Vect3& A){
 	Matrix C(1,3);
 	C.BasicSet(0,0,A.elements[0]);
 	C.BasicSet(0,1,A.elements[1]);
@@ -95,7 +97,7 @@ Matrix T(const Vect3& A){
 	return C;
 }
 
-Matrix T(const Vect6& A){
+Matrix POEMS::T(const Vect6& A){
 	Matrix C(1,6);
 	C.BasicSet(0,0,A.elements[0]);
 	C.BasicSet(0,1,A.elements[1]);
@@ -107,7 +109,7 @@ Matrix T(const Vect6& A){
 	return C;
 }
 
-RowMatrix T(const VirtualColMatrix &A){
+RowMatrix POEMS::T(const VirtualColMatrix &A){
 	int numele = A.GetNumRows();
 	RowMatrix C(numele);
 	for(int i=0;i<numele;i++)
@@ -115,7 +117,7 @@ RowMatrix T(const VirtualColMatrix &A){
 	return C;
 }
 
-ColMatrix T(const VirtualRowMatrix &A){
+ColMatrix POEMS::T(const VirtualRowMatrix &A){
 	int numele = A.GetNumCols();
 	ColMatrix C(numele);
 	for(int i=0;i<numele;i++)
@@ -127,7 +129,7 @@ ColMatrix T(const VirtualRowMatrix &A){
 // Symmetric Inverse
 //
 
-Matrix SymInverse(Matrix &A){
+Matrix POEMS::SymInverse(Matrix &A){
 	int r = A.GetNumRows();
 	Matrix C(r,r);
 	Matrix LD(r,r);
@@ -139,7 +141,7 @@ Matrix SymInverse(Matrix &A){
 	return C;
 }
 
-Mat6x6 SymInverse(Mat6x6 &A){
+Mat6x6 POEMS::SymInverse(Mat6x6 &A){
 	Mat6x6 C;
 	Mat6x6 LD;
 	Mat6x6 I;
@@ -207,7 +209,7 @@ Mat6x6 Inverse(Mat6x6& A){
 // overloaded addition
 //
 
-Matrix operator+ (const VirtualMatrix &A, const VirtualMatrix &B){      // addition
+Matrix POEMS::operator+ (const VirtualMatrix &A, const VirtualMatrix &B){      // addition
 	int Arows,Acols,Brows,Bcols;
 	Arows = A.GetNumRows();
 	Acols = A.GetNumCols();
@@ -232,7 +234,7 @@ Matrix operator+ (const VirtualMatrix &A, const VirtualMatrix &B){      // addit
 // overloaded subtraction
 //
 
-Matrix operator- (const VirtualMatrix &A, const VirtualMatrix &B){      // subtraction
+Matrix POEMS::operator- (const VirtualMatrix &A, const VirtualMatrix &B){      // subtraction
 	int Arows,Acols,Brows,Bcols;
 	Arows = A.GetNumRows();
 	Acols = A.GetNumCols();
@@ -257,7 +259,7 @@ Matrix operator- (const VirtualMatrix &A, const VirtualMatrix &B){      // subtr
 // overloaded matrix multiplication
 //
 
-Matrix operator* (const VirtualMatrix &A, const VirtualMatrix &B){      // multiplication
+Matrix POEMS::operator* (const VirtualMatrix &A, const VirtualMatrix &B){      // multiplication
 	int Arows,Acols,Brows,Bcols;
 	Arows = A.GetNumRows();
 	Acols = A.GetNumCols();
@@ -284,13 +286,13 @@ Matrix operator* (const VirtualMatrix &A, const VirtualMatrix &B){      // multi
 // overloaded scalar multiplication
 //
 
-Matrix operator* (const VirtualMatrix &A, double b){    // multiplication
+Matrix POEMS::operator* (const VirtualMatrix &A, double b){    // multiplication
 	Matrix C = A;
 	C *= b;
 	return C;
 }
 
-Matrix operator* (double b, const VirtualMatrix &A){    // multiplication
+Matrix POEMS::operator* (double b, const VirtualMatrix &A){    // multiplication
 	Matrix C = A;  
 	C *= b;
 	return C;
@@ -300,7 +302,7 @@ Matrix operator* (double b, const VirtualMatrix &A){    // multiplication
 // overloaded negative
 //
 
-Matrix operator- (const VirtualMatrix& A){  // negative
+Matrix POEMS::operator- (const VirtualMatrix& A){  // negative
 	int r = A.GetNumRows();
 	int c = A.GetNumCols();
 	Matrix C(r,c);
@@ -316,7 +318,7 @@ Matrix operator- (const VirtualMatrix& A){  // negative
 // Cross product (friend of Vect3)
 //
 
-Vect3 Cross(Vect3& a, Vect3& b){
+Vect3 POEMS::Cross(Vect3& a, Vect3& b){
 	return CrossMat(a)*b;
 }
 
@@ -324,7 +326,7 @@ Vect3 Cross(Vect3& a, Vect3& b){
 // Cross Matrix (friend of Vect3 & Mat3x3)
 //
 
-Mat3x3 CrossMat(Vect3& a){
+Mat3x3 POEMS::CrossMat(Vect3& a){
 	Mat3x3 C;
 	C.Zeros();
 	C.elements[0][1] = -a.elements[2];
@@ -341,7 +343,7 @@ Mat3x3 CrossMat(Vect3& a){
 // Stack
 //
 
-Matrix Stack(VirtualMatrix& A, VirtualMatrix& B){
+Matrix POEMS::Stack(VirtualMatrix& A, VirtualMatrix& B){
 	int m,na,nb;
 	m = A.GetNumCols();
 	if( m != B.GetNumCols()){
@@ -370,7 +372,7 @@ Matrix Stack(VirtualMatrix& A, VirtualMatrix& B){
 
 //Hstack
 
-Matrix HStack(VirtualMatrix& A, VirtualMatrix& B){
+Matrix POEMS::HStack(VirtualMatrix& A, VirtualMatrix& B){
 	int m,na,nb;
 	m = A.GetNumRows();
 	if( m != B.GetNumRows()){
@@ -400,13 +402,13 @@ Matrix HStack(VirtualMatrix& A, VirtualMatrix& B){
 //
 //
 
-void Set6DAngularVector(Vect6& v6, Vect3& v3){
+void POEMS::Set6DAngularVector(Vect6& v6, Vect3& v3){
 	v6.elements[0] = v3.elements[0];
 	v6.elements[1] = v3.elements[1];
 	v6.elements[2] = v3.elements[2];
 }
 
-void Set6DLinearVector(Vect6& v6, Vect3& v3){
+void POEMS::Set6DLinearVector(Vect6& v6, Vect3& v3){
 	v6.elements[3] = v3.elements[0];
 	v6.elements[4] = v3.elements[1];
 	v6.elements[5] = v3.elements[2];
diff --git a/lib/poems/matrixfun.h b/lib/poems/matrixfun.h
index e9721eca7b..a34882140c 100644
--- a/lib/poems/matrixfun.h
+++ b/lib/poems/matrixfun.h
@@ -27,6 +27,7 @@
 #include "vect3.h"
 #include "vect6.h"
 
+namespace POEMS {
 class VirtualColMatrix;
 class VirtualMatrix;
 class VirtualRowMatrix;
@@ -55,22 +56,22 @@ Mat4x4 Inverse(Mat4x4& A);
 Mat6x6 Inverse(Mat6x6& A);
 
 // overloaded addition
-Matrix operator+ (const VirtualMatrix &A, const VirtualMatrix &B);	// addition
-//Mat3x3 operator+ (const Mat3x3 &A, const Mat3x3 &B);	// addition
-//Matrix operator+ (const VirtualMatrix &A, const VirtualMatrix &B);	// addition
+Matrix operator+ (const VirtualMatrix &A, const VirtualMatrix &B);      // addition
+//Mat3x3 operator+ (const Mat3x3 &A, const Mat3x3 &B);  // addition
+//Matrix operator+ (const VirtualMatrix &A, const VirtualMatrix &B);    // addition
 
 // overloaded subtraction
-Matrix operator- (const VirtualMatrix &A, const VirtualMatrix &B);	// subtraction
+Matrix operator- (const VirtualMatrix &A, const VirtualMatrix &B);      // subtraction
 
 // overloaded matrix multiplication
 Matrix operator* (const VirtualMatrix &A, const VirtualMatrix &B);  // multiplication
 
 // overloaded scalar-matrix multiplication
-Matrix operator* (const VirtualMatrix &A, double b);			// overloaded *
-Matrix operator* (double b, const VirtualMatrix &A);			// overloaded *
+Matrix operator* (const VirtualMatrix &A, double b);                    // overloaded *
+Matrix operator* (double b, const VirtualMatrix &A);                    // overloaded *
 
 // overloaded negative
-Matrix operator- (const VirtualMatrix &A);	// negative
+Matrix operator- (const VirtualMatrix &A);      // negative
 
 Vect3 Cross(Vect3& a, Vect3& b);
 Mat3x3 CrossMat(Vect3& a);
@@ -80,5 +81,5 @@ Matrix HStack(VirtualMatrix& A, VirtualMatrix& B);
 
 void Set6DAngularVector(Vect6& v6, Vect3& v3);
 void Set6DLinearVector(Vect6& v6, Vect3& v3);
-
+}
 #endif
diff --git a/lib/poems/mixedjoint.cpp b/lib/poems/mixedjoint.cpp
index ef4ccd25df..1107131545 100644
--- a/lib/poems/mixedjoint.cpp
+++ b/lib/poems/mixedjoint.cpp
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: mixedjoint.cpp 	                                       *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,10 +11,10 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
- 
+
 #include "mixedjoint.h"
 
 #include <iostream>
@@ -29,9 +29,11 @@
 #include "vect3.h"
 #include "virtualmatrix.h"
 
-   
+using namespace POEMS;
+using namespace std;
 
-MixedJoint::MixedJoint(){		 
+
+MixedJoint::MixedJoint(){		
 }
 
 MixedJoint::~MixedJoint(){
@@ -54,23 +56,23 @@ void MixedJoint::SetsP(Matrix& sPr, Vect6& temp_dofs, int i, int j){
 	numrots = i;
 	numtrans = j;
 	if (numrots < 2)
-		DimQandU(numrots+numtrans,numrots+numtrans);  
-	else 
-		DimQandU((4+numtrans),(numrots+numtrans)); 
+		DimQandU(numrots+numtrans,numrots+numtrans);
+	else
+		DimQandU((4+numtrans),(numrots+numtrans));
 	cout<<"Check "<<4+numtrans<<" "<<numrots+numtrans<<" "<<i<<" "<<j<<endl;
 }
 
 void MixedJoint::ComputeLocalTransform(){
-  Mat3x3 ko_C_k;  
-  EP_Transformation(q, ko_C_k);   
-  FastMult(pk_C_ko,ko_C_k,pk_C_k);  
+  Mat3x3 ko_C_k;
+  EP_Transformation(q, ko_C_k);
+  FastMult(pk_C_ko,ko_C_k,pk_C_k);
 }
 
 Matrix MixedJoint::GetForward_sP(){
   Mat6x6 temp_sP;
   Matrix sP;
-    
-  temp_sP.Zeros();  
+
+  temp_sP.Zeros();
   Mat3x3 temp0=T(pk_C_k);
   for(int i=1;i<4;i++){
 	  temp_sP(i,i)=1.0;
@@ -78,37 +80,37 @@ Matrix MixedJoint::GetForward_sP(){
 		  temp_sP(3+i,3+j)=temp0(i,j);
 	  }
   }
-  sP = temp_sP*const_sP;  
-  return sP;    
+  sP = temp_sP*const_sP;
+  return sP;
 }
 
 Matrix MixedJoint::GetBackward_sP(){
   Mat6x6 sP;
-  sP.Identity();        
+  sP.Identity();
   sP =-1.0*sP;
   cout<<"Did I come here in "<<endl;
-  return sP;    
+  return sP;
 }
 
 
 void MixedJoint::UpdateForward_sP( Matrix& sP){
   // do nothing
 }
-  
+
 void MixedJoint::UpdateBackward_sP( Matrix& sP){
   // do nothing
-}  
-  
+}
+
 void MixedJoint::ForwardKinematics(){	
 	if(numrots > 1)
 		EP_Normalize(q);
 
   // COMMENT STEP1: CALCULATE ORIENTATIONS
-  ComputeForwardTransforms();  
-  
-    
+  ComputeForwardTransforms();
+
+
   //COMMENT STEP2: CALCULATE POSITION VECTORS
-  Vect3 result1, result2, result3, result4;   
+  Vect3 result1, result2, result3, result4;
   result1.Zeros();
   for (int k=0; k<3; k++){
 	  if( dofs(3+k) != 0.0 ){
@@ -116,32 +118,32 @@ void MixedJoint::ForwardKinematics(){
 			  result1.BasicSet(k,q.BasicGet(4 + k));
 		  else
 			  result1.BasicSet(k,q.BasicGet(numrots + k));
-	  }  
+	  }
   }
-    
-  
-  
-  FastAssign(result1,r12);     // r12 in parents basis  i.e. Newtonian  
-  FastNegMult(k_C_pk,r12,r21);	    // r21 in body basis           
-  
-  FastAssign(r12,body2->r);  // This is right     
-    
-  //COMMENT STEP3: CALCULATE QDOT  
+
+
+
+  FastAssign(result1,r12);     // r12 in parents basis  i.e. Newtonian
+  FastNegMult(k_C_pk,r12,r21);	    // r21 in body basis
+
+  FastAssign(r12,body2->r);  // This is right
+
+  //COMMENT STEP3: CALCULATE QDOT
   int pp = 0;
   if (numrots > 1){
 	  ColMatrix temp_u(3+numtrans);
 	  qdot_to_u(q,temp_u,qdot);
 	  for (int k=1;k<=6;k++){
 		  if(dofs(k) != 0.0){
-			  u.BasicSet(pp,temp_u.BasicGet(k-1));			  
+			  u.BasicSet(pp,temp_u.BasicGet(k-1));			
 			  pp = pp+1;
-		  }		  
+		  }		
 	  }
   }
   else u = qdot;
 
-  
-  
+
+
   Vect3 WN; WN.Zeros();
   int p = 0;
   for (int k=0;k<3;k++){
@@ -151,51 +153,51 @@ void MixedJoint::ForwardKinematics(){
 	  }
   }// WN is in body basis
 
-  
-  Vect3 VN; VN.Zeros();  
+
+  Vect3 VN; VN.Zeros();
   for (int k=0;k<3;k++){
 	  if( dofs(3+k+1) != 0.0 ) {
 		  VN.BasicSet(k,u.BasicGet(p));
 		  p=p+1;
 	  }
   }// VN is the vector of translational velocities in Newtonian basis
-    
-  FastAssign(WN,body2->omega_k);  
 
-  // cout<<"Angular Velocity "<<WN<<endl;  
+  FastAssign(WN,body2->omega_k);
+
+  // cout<<"Angular Velocity "<<WN<<endl;
   Vect3 pk_w_k;
-  FastMult(body2->n_C_k,WN,pk_w_k);      
+  FastMult(body2->n_C_k,WN,pk_w_k);
   FastAssign(pk_w_k,body2->omega);
-  
-  
-  
-  //COMMENT STEP5: CALCULATE VELOCITES        
-  FastAssign(VN,body2->v);    
-  FastTMult(body2->n_C_k,body2->v,body2->v_k);        
-  
-  
-  //CALCULATE KE          
- 
+
+
+
+  //COMMENT STEP5: CALCULATE VELOCITES
+  FastAssign(VN,body2->v);
+  FastTMult(body2->n_C_k,body2->v,body2->v_k);
+
+
+  //CALCULATE KE
+
   Matrix tempke;
-  tempke = T(body2->v)*(body2->v);    
+  tempke = T(body2->v)*(body2->v);
   double ke = 0.0;
-  ke = body2->mass*tempke(1,1);    
+  ke = body2->mass*tempke(1,1);
   FastMult(body2->inertia,body2->omega_k,result1);
-  tempke= T(body2->omega_k)*result1;  
+  tempke= T(body2->omega_k)*result1;
   ke = 0.5*ke + 0.5*tempke(1,1);
   body2->KE=ke;
-  
-  
+
+
   //COMMENT STEP6: CALCULATE STATE EXPLICIT ANGULAR ACCELERATIONS
   body2->alpha_t.Zeros();
-      
-    
+
+
   //COMMENT STEP7: CALCULATE STATE EXPLICIT ACCELERATIONS
-  body2->a_t.Zeros();   
-  
+  body2->a_t.Zeros();
+
   }
 
 void MixedJoint::BackwardKinematics(){
 cout<<"Did I come here "<<endl;
-         
+
 }
diff --git a/lib/poems/mixedjoint.h b/lib/poems/mixedjoint.h
index 417f689523..b83bef4a9c 100644
--- a/lib/poems/mixedjoint.h
+++ b/lib/poems/mixedjoint.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: mixedjoint.h		                                       *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -24,16 +24,16 @@
 #include "matrix.h"
 #include "vect6.h"
 
-
+namespace POEMS {
 class MixedJoint : public Joint{
   Matrix const_sP;
   int numrots;
   int numtrans;
   Vect6 dofs;
-public: 
+public:
   MixedJoint();
   ~MixedJoint();
-  
+
   JointType GetType();
   bool ReadInJointData(std::istream& in);
   void WriteOutJointData(std::ostream& out);
@@ -46,5 +46,5 @@ public:
   void ForwardKinematics();
   void BackwardKinematics();
 };
-
+}
 #endif
diff --git a/lib/poems/norm.cpp b/lib/poems/norm.cpp
index 6b8a56fa29..6c983dd06f 100644
--- a/lib/poems/norm.cpp
+++ b/lib/poems/norm.cpp
@@ -24,6 +24,8 @@
 #include "vect4.h"
 #include "vect6.h"
 
+using namespace POEMS;
+
 double Magnitude(ColMatrix& A){
 	double G;
 	G = 0;
diff --git a/lib/poems/norm.h b/lib/poems/norm.h
index b3ff285dea..808be609e8 100644
--- a/lib/poems/norm.h
+++ b/lib/poems/norm.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: norm.h                                                  *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,13 +11,14 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
 #ifndef NORM_H
 #define NORM_H
 
+namespace POEMS {
 class ColMatrix;
 class RowMatrix;
 class Vect3;
@@ -29,5 +30,5 @@ double Magnitude(RowMatrix& A);
 double Magnitude(Vect3& A);
 double Magnitude(Vect4& A);
 double Magnitude(Vect6& A);
-
+}
 #endif
diff --git a/lib/poems/onbody.cpp b/lib/poems/onbody.cpp
index bf843be161..7cea2d2f25 100644
--- a/lib/poems/onbody.cpp
+++ b/lib/poems/onbody.cpp
@@ -30,6 +30,8 @@
 #include "colmatrix.h"
 
 using namespace std;
+using namespace POEMS;
+
 
 
 OnBody::OnBody(){
diff --git a/lib/poems/onbody.h b/lib/poems/onbody.h
index 20190dfee8..df82709ad5 100644
--- a/lib/poems/onbody.h
+++ b/lib/poems/onbody.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: onbody.h                                              *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -26,6 +26,7 @@
 #include "mat3x3.h"
 #include "vect3.h"
 
+namespace POEMS {
 class Body;
 class ColMatrix;
 class InertialFrame;
@@ -37,65 +38,64 @@ enum Direction {
 };
 
 class OnBody {
-       Body* system_body;
-       Joint* system_joint;
-       OnBody* parent;
-       List<OnBody> children;
+  Body* system_body;
+  Joint* system_joint;
+  OnBody* parent;
+  List<OnBody> children;
 
-       Direction joint_dir;
-       void (Joint::*kinfun)();          // kinematics function
-       void (Joint::*updatesP)(Matrix&); // sP update function
-       Vect3* gamma;                     // pointer to gamma vector
-       Mat3x3* pk_C_k;                   // pointer to transformation
+  Direction joint_dir;
+  void (Joint::*kinfun)();          // kinematics function
+  void (Joint::*updatesP)(Matrix&); // sP update function
+  Vect3* gamma;                     // pointer to gamma vector
+  Mat3x3* pk_C_k;                   // pointer to transformation
 
-  
-       Mat6x6 sI;      // spatial inertias
-       Mat6x6 sIhat;   // recursive spatial inertias
-       Mat6x6 sSC;     // spatial shift
-       Mat6x6 sT;      // spatial triangularization
 
-       Vect6 sF;       // spatial forces
-       Vect6 sFhat;    // recursive spatial forces
-       Vect6 sAhat;    // recursive spatial acceleration
+  Mat6x6 sI;      // spatial inertias
+  Mat6x6 sIhat;   // recursive spatial inertias
+  Mat6x6 sSC;     // spatial shift
+  Mat6x6 sT;      // spatial triangularization
 
-       Matrix sP;      // spatial partial velocities
-       Matrix sM;      // triangularized mass matrix diagonal elements
-       Matrix sMinv;   // inverse of sM
-       Matrix sPsMinv;
-       Matrix sIhatsP;
+  Vect6 sF;       // spatial forces
+  Vect6 sFhat;    // recursive spatial forces
+  Vect6 sAhat;    // recursive spatial acceleration
 
-       // states and state derivatives
-       ColMatrix* q;
-       ColMatrix* u;
-       ColMatrix* qdot;
-       ColMatrix* udot;
-       ColMatrix* qdotdot;
-	  
-       ColMatrix* r;       
-       ColMatrix* acc;
-       ColMatrix* ang;
+  Matrix sP;      // spatial partial velocities
+  Matrix sM;      // triangularized mass matrix diagonal elements
+  Matrix sMinv;   // inverse of sM
+  Matrix sPsMinv;
+  Matrix sIhatsP;
+
+  // states and state derivatives
+  ColMatrix* q;
+  ColMatrix* u;
+  ColMatrix* qdot;
+  ColMatrix* udot;
+  ColMatrix* qdotdot;
+
+  ColMatrix* r;
+  ColMatrix* acc;
+  ColMatrix* ang;
 
   // friend classes
   friend class OnSolver;
-  
 
-public: 
-       OnBody();
-       ~OnBody();
-       int RecursiveSetup(InertialFrame* basebody);
-       int RecursiveSetup(int ID, OnBody* parentbody, Joint* sys_joint);
-       void RecursiveKinematics();
-       void RecursiveTriangularization();
-       void RecursiveForwardSubstitution();
-       Mat3x3 GetN_C_K();
-       Vect3 LocalCart();
-       int GetBodyID();
-       void CalculateAcceleration();       
-       void Setup();
-       void SetupInertialFrame();
-       void LocalKinematics();       
-		 void LocalTriangularization(Vect3& Torque, Vect3& Force);
-       void LocalForwardSubstitution();
+public:
+  OnBody();
+  ~OnBody();
+  int RecursiveSetup(InertialFrame* basebody);
+  int RecursiveSetup(int ID, OnBody* parentbody, Joint* sys_joint);
+  void RecursiveKinematics();
+  void RecursiveTriangularization();
+  void RecursiveForwardSubstitution();
+  Mat3x3 GetN_C_K();
+  Vect3 LocalCart();
+  int GetBodyID();
+  void CalculateAcceleration();
+  void Setup();
+  void SetupInertialFrame();
+  void LocalKinematics();
+  void LocalTriangularization(Vect3& Torque, Vect3& Force);
+  void LocalForwardSubstitution();
 };
-
+}
 #endif
diff --git a/lib/poems/onfunctions.cpp b/lib/poems/onfunctions.cpp
index 1d91dbf378..cfc0c60936 100644
--- a/lib/poems/onfunctions.cpp
+++ b/lib/poems/onfunctions.cpp
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: onfunction.cpp                                          *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,10 +11,10 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
- 
+
 
 #include "onfunctions.h"
 
@@ -25,9 +25,11 @@
 #include "virtualmatrix.h"
 
 using namespace std;
+using namespace POEMS;
+
 
 // friend of Vect3 & Vect6
-void OnPopulateSVect(Vect3& angular, Vect3& linear, Vect6& sV){
+void POEMS::OnPopulateSVect(Vect3& angular, Vect3& linear, Vect6& sV){
   sV.elements[0] = angular.elements[0];
   sV.elements[1] = angular.elements[1];
   sV.elements[2] = angular.elements[2];
@@ -37,38 +39,38 @@ void OnPopulateSVect(Vect3& angular, Vect3& linear, Vect6& sV){
 }
 
 // friend of Vect3, Mat3x3, & Mat6x6
-void OnPopulateSC(Vect3& gamma, Mat3x3& C, Mat6x6& SC){
+void POEMS::OnPopulateSC(Vect3& gamma, Mat3x3& C, Mat6x6& SC){
   // the block diagonals
-  
+
   // the gamma cross with transform
   Mat3x3 temp; Mat3x3 temp2;
   SC.Zeros();
-  temp.Zeros();  
+  temp.Zeros();
   temp2.Zeros();
-  //FastTMult(C,gamma,temp);     
+  //FastTMult(C,gamma,temp);
   temp(1,2)= -gamma(3); temp(1,3)= gamma(2); temp(2,1)= gamma(3);
-  temp(2,3)= -gamma(1); temp(3,1)= -gamma(2); temp(3,2)= gamma(1);  
+  temp(2,3)= -gamma(1); temp(3,1)= -gamma(2); temp(3,2)= gamma(1);
   FastMult(temp,C,temp2);
-  
+
   SC(1,4)=temp2(1,1);   SC(2,4)=temp2(2,1);   SC(3,4)=temp2(3,1);
   SC(1,5)=temp2(1,2);   SC(2,5)=temp2(2,2);   SC(3,5)=temp2(3,2);
   SC(1,6)=temp2(1,3);   SC(2,6)=temp2(2,3);   SC(3,6)=temp2(3,3);
-  
+
   SC(1,1)=C(1,1);   SC(2,1)=C(2,1);   SC(3,1)=C(3,1);
   SC(1,2)=C(1,2);   SC(2,2)=C(2,2);   SC(3,2)=C(3,2);
   SC(1,3)=C(1,3);   SC(2,3)=C(2,3);   SC(3,3)=C(3,3);
 
   SC(4,4)=C(1,1);   SC(5,4)=C(2,1);   SC(6,4)=C(3,1);
   SC(4,5)=C(1,2);   SC(5,5)=C(2,2);   SC(6,5)=C(3,2);
-  SC(4,6)=C(1,3);   SC(5,6)=C(2,3);   SC(6,6)=C(3,3);  
-  
+  SC(4,6)=C(1,3);   SC(5,6)=C(2,3);   SC(6,6)=C(3,3);
+
   }
 
 // friend of Mat3x3 & Mat6x6
-void OnPopulateSI(Mat3x3& inertia, double mass, Mat6x6& sI){
-  
-	sI(4,4)=mass; sI(5,5)=mass; sI(6,6)=mass;
-	sI(1,1)=inertia(1,1); sI(1,2)=inertia(1,2); sI(1,3)=inertia(1,3);
-	sI(2,1)=inertia(2,1); sI(2,2)=inertia(2,2); sI(2,3)=inertia(2,3);
-	sI(3,1)=inertia(3,1); sI(3,2)=inertia(3,2); sI(3,3)=inertia(3,3);	
+void POEMS::OnPopulateSI(Mat3x3& inertia, double mass, Mat6x6& sI){
+
+        sI(4,4)=mass; sI(5,5)=mass; sI(6,6)=mass;
+        sI(1,1)=inertia(1,1); sI(1,2)=inertia(1,2); sI(1,3)=inertia(1,3);
+        sI(2,1)=inertia(2,1); sI(2,2)=inertia(2,2); sI(2,3)=inertia(2,3);
+        sI(3,1)=inertia(3,1); sI(3,2)=inertia(3,2); sI(3,3)=inertia(3,3);
 }
diff --git a/lib/poems/onfunctions.h b/lib/poems/onfunctions.h
index 42d0f4ac1c..bb07425b85 100644
--- a/lib/poems/onfunctions.h
+++ b/lib/poems/onfunctions.h
@@ -18,6 +18,7 @@
 #ifndef ONFUNCTIONS_H
 #define ONFUNCTIONS_H
 
+namespace POEMS {
 class Mat3x3;
 class Mat6x6;
 class Vect3;
@@ -30,5 +31,5 @@ void OnPopulateSI(Mat3x3& inertia, double mass, Mat6x6& sI);
 
 void Create_Map(int MM);
 int ICELL(int IX,int IY,int IZ, int MM);
-
+}
 #endif
diff --git a/lib/poems/onsolver.cpp b/lib/poems/onsolver.cpp
index dd94c9c7ad..609ef32613 100644
--- a/lib/poems/onsolver.cpp
+++ b/lib/poems/onsolver.cpp
@@ -33,6 +33,8 @@
 #include "virtualmatrix.h"
 
 using namespace std;
+using namespace POEMS;
+
 
 OnSolver::OnSolver(){
   numbodies = 0;
diff --git a/lib/poems/onsolver.h b/lib/poems/onsolver.h
index b4bbd5e25d..1e850b8fc1 100644
--- a/lib/poems/onsolver.h
+++ b/lib/poems/onsolver.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: onsolver.h                                              *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -22,32 +22,31 @@
 #include "solver.h"
 #include "onbody.h"
 
+namespace POEMS {
 class ColMatrix;
 class Matrix;
 
-
-  
 class OnSolver : public Solver {
-       OnBody inertialframe;   
-       int numbodies;
-       OnBody** bodyarray;  
-       ColMatrix** q;		 
-       ColMatrix** qdot;
-		 ColMatrix** qdotdot;
-       ColMatrix** u;
-       ColMatrix** udot;
-       
-       
-       
-       void DeleteModel();
-       int CreateTopologyArray(int i, OnBody* body);
-       void CreateStateMatrixMaps();
-	    void GetType();
-public: 
-       OnSolver();
-       ~OnSolver();
-       void CreateModel();
-       void Solve(double time, Matrix& FF);       
-};
+  OnBody inertialframe;
+  int numbodies;
+  OnBody** bodyarray;
+  ColMatrix** q;
+  ColMatrix** qdot;
+                 ColMatrix** qdotdot;
+  ColMatrix** u;
+  ColMatrix** udot;
 
+
+
+  void DeleteModel();
+  int CreateTopologyArray(int i, OnBody* body);
+  void CreateStateMatrixMaps();
+            void GetType();
+public:
+  OnSolver();
+  ~OnSolver();
+  void CreateModel();
+  void Solve(double time, Matrix& FF);
+};
+}
 #endif
diff --git a/lib/poems/particle.cpp b/lib/poems/particle.cpp
index 0d953e00f6..37ec790666 100644
--- a/lib/poems/particle.cpp
+++ b/lib/poems/particle.cpp
@@ -18,6 +18,8 @@
 
 #include "particle.h"
 
+using namespace POEMS;
+
 Particle::Particle(){
 }
 
diff --git a/lib/poems/particle.h b/lib/poems/particle.h
index 0f13252f99..8a7a521451 100644
--- a/lib/poems/particle.h
+++ b/lib/poems/particle.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: particle.h                                              *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -23,14 +23,14 @@
 
 #include "body.h"
 
-
+namespace POEMS {
 class Particle : public Body  {
-public: 
+public:
   Particle();
   ~Particle();
   BodyType GetType();
   bool ReadInBodyData(std::istream& in);
   void WriteOutBodyData(std::ostream& out);
 };
-
+}
 #endif
diff --git a/lib/poems/poemslist.h b/lib/poems/poemslist.h
index 9882af013a..bd0c1456b4 100644
--- a/lib/poems/poemslist.h
+++ b/lib/poems/poemslist.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: poemslist.h                                             *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -21,8 +21,7 @@
 #include <iostream>
 #include <cstdlib>
 
-using namespace std;
-
+namespace POEMS {
 template<class T> class ListElement{
 public:
   ListElement<T>* prev;
@@ -51,7 +50,7 @@ public:
   S* operator()(int id);
   void Append(List<S> * listToAppend);
   void DeleteValues();
-  void RemoveElementAndDeleteValue(ListElement<S>* ele);  
+  void RemoveElementAndDeleteValue(ListElement<S>* ele);
   void PrintList();
 };
 
@@ -90,9 +89,9 @@ template<class S> List<S>::~List(){
 
 template<class S> void List<S>::Append(List<S> * listToAppend)
 {
-	tail->next = listToAppend->head;
-	listToAppend->head->prev = tail;
-	tail = listToAppend->tail;
+   tail->next = listToAppend->head;
+   listToAppend->head->prev = tail;
+   tail = listToAppend->tail;
 }
 
 template<class S> int List<S>::GetNumElements(){
@@ -104,17 +103,17 @@ template<class S> ListElement<S>* List<S>::GetHeadElement(){
 }
 
 template<class S> ListElement<S>* List<S>::GetTailElement(){
-	return tail;
+   return tail;
 }
 
 
 template<class S> void List<S>::Remove(ListElement<S>* ele){
   if(!ele){
-    cerr << "ERROR: ListElement to be removed not defined" << endl;
+    std::cerr << "ERROR: ListElement to be removed not defined" << std::endl;
     exit(0);
   }
   if(!numelements){
-    cerr << "ERROR: List is empty" << endl;
+    std::cerr << "ERROR: List is empty" << std::endl;
     exit(0);
   }
 
@@ -135,7 +134,7 @@ template<class S> void List<S>::Remove(ListElement<S>* ele){
 
 template<class S> ListElement<S>* List<S>::Append(S* v){
   if(!v){
-    cerr << "ERROR: cannot add null Body to list" << endl;
+    std::cerr << "ERROR: cannot add null Body to list" << std::endl;
     exit(0);
   }
 
@@ -145,22 +144,22 @@ template<class S> ListElement<S>* List<S>::Append(S* v){
   if(numelements==1)
     head = tail = ele;
   else{
-	  /*
+     /*
     tail->next = ele;
     ele->prev = tail;
-	 tail = ele;*/
-	  
-	  ele->prev = tail;
-	  tail = ele;	  
-	  ele->prev->next = ele;	  
-	  
-  }    
+    tail = ele;*/
+
+     ele->prev = tail;
+     tail = ele;
+     ele->prev->next = ele;
+
+  }
   return ele;
 }
 
 template<class S> ListElement<S>* List<S>::Prepend(S* v){
   if(!v){
-    cerr << "ERROR: cannot add null Body to list" << endl;
+    std::cerr << "ERROR: cannot add null Body to list" << std::endl;
     exit(0);
   }
 
@@ -170,9 +169,9 @@ template<class S> ListElement<S>* List<S>::Prepend(S* v){
   if(numelements==1)
     head = tail = ele;
   else{
-	  ele->next = head;
-	  head = ele;
-	  ele->next->prev = ele;
+     ele->next = head;
+     head = ele;
+     ele->next->prev = ele;
   }
   return ele;
 }
@@ -190,15 +189,15 @@ template<class S> S** List<S>::CreateArray(){
 
 template<class S> S* List<S>::operator()(int id){
   if(id >= numelements){
-    cerr << "ERROR: subscript out of bounds" << endl;
+    std::cerr << "ERROR: subscript out of bounds" << std::endl;
     exit(0);
   }
-  
+
   ListElement<S>* ele = head;
   for(int i=0;i<id;i++){
     ele = ele->next;
   }
-  
+
   return ele->value;
 }
 
@@ -214,16 +213,15 @@ template<class S> void List<S>::RemoveElementAndDeleteValue(ListElement<S>* ele)
 }
 
 template<class S> void List<S>::PrintList(){
-	cout<<"Printing List "<<endl;
-	ListElement<S>* ele = head;
-	cout<<*(ele->value)<<" ";
-	ele = ele->next;
-	for(int k =2; k<numelements; k++){
-		cout<<*(ele->value)<<" ";	
-		ele = ele->next;
-	}
-	cout<<*(ele->value)<<endl;
+   std::cout << "Printing List " << std::endl;
+   ListElement<S>* ele = head;
+   std::cout << *(ele->value) << " ";
+   ele = ele->next;
+   for(int k =2; k<numelements; k++){
+     std::cout << *(ele->value) << " ";
+     ele = ele->next;
+   }
+   std::cout << *(ele->value) << std::endl;
+}
 }
-
-
 #endif
diff --git a/lib/poems/poemsnodelib.h b/lib/poems/poemsnodelib.h
index 06cf4530d2..d323b701b0 100644
--- a/lib/poems/poemsnodelib.h
+++ b/lib/poems/poemsnodelib.h
@@ -20,9 +20,7 @@
 
 #include <iostream>
 
-using namespace std;
-
-
+namespace POEMS {
 TreeNode *GetTreeNode(int item,TreeNode *lptr = NULL,TreeNode *rptr =NULL); 
 
 void FreeTreeNode(TreeNode *p);
@@ -81,7 +79,7 @@ TreeNode *GetTreeNode(int item,TreeNode *lptr,TreeNode *rptr)
 	// if insufficient memory, terminatewith an error message
 	if (p == NULL)
 	{
-		cerr << "Memory allocation failure!\n";
+                std::cerr << "Memory allocation failure!\n";
 		exit(1);
 	}
 
@@ -140,7 +138,7 @@ void IndentBlanks(int num)
 //	const int indentblock = 6;
 
 	for(int i = 0; i < num; i++)
-		cout << " ";
+		std::cout << " ";
 }
 
 void PrintTree (TreeNode *t, int level)
@@ -153,10 +151,11 @@ void PrintTree (TreeNode *t, int level)
 		PrintTree(t->Right(),level + 1);
 		// indent to current level; output node data
 		IndentBlanks(indentUnit*level);
-		cout << t->GetData() << endl;
+		std::cout << t->GetData() << std::endl;
 		// print left branch of tree t
 		PrintTree(t->Left(),level + 1);
 	}
 }
+}
 #endif
 
diff --git a/lib/poems/poemsobject.cpp b/lib/poems/poemsobject.cpp
index 7c3f1ca872..dfdd95953e 100644
--- a/lib/poems/poemsobject.cpp
+++ b/lib/poems/poemsobject.cpp
@@ -19,6 +19,8 @@
 #include "poemsobject.h"
 #include <cstring>
 
+using namespace POEMS;
+
 POEMSObject::POEMSObject(){
   name = 0;
   ChangeName((const char*)"unnamed");
diff --git a/lib/poems/poemsobject.h b/lib/poems/poemsobject.h
index 63b2915638..173d9da7ab 100644
--- a/lib/poems/poemsobject.h
+++ b/lib/poems/poemsobject.h
@@ -19,7 +19,7 @@
 #ifndef POEMSOBJECT_H
 #define POEMSOBJECT_H
 
-
+namespace POEMS {
 class POEMSObject {
   char* name;
   int ID;
@@ -31,5 +31,5 @@ public:
   int GetID();
   void SetID(int id);
 };
-
+}
 #endif
diff --git a/lib/poems/poemstree.h b/lib/poems/poemstree.h
index 8f8e80ab66..d49a0d0a88 100644
--- a/lib/poems/poemstree.h
+++ b/lib/poems/poemstree.h
@@ -21,7 +21,7 @@
 #include "poemstreenode.h"
 #include "poemsnodelib.h"
 
-
+namespace POEMS {
 // constants to indicate the balance factor of a node
 const int leftheavy = -1;
 const int balanced = 0;
@@ -609,5 +609,5 @@ void Tree::ClearList(void)
 	delete current;
 	size = 0;
 }
-
+}
 #endif
diff --git a/lib/poems/poemstreenode.cpp b/lib/poems/poemstreenode.cpp
index 051e13d6e0..ca4307f69f 100644
--- a/lib/poems/poemstreenode.cpp
+++ b/lib/poems/poemstreenode.cpp
@@ -17,6 +17,8 @@
 
 #include "poemstreenode.h"
 
+using namespace POEMS;
+
 // constructor; initialize the data and pointer fields
 // The pointer value NULL assigns a empty subtree
 TreeNode::TreeNode (const int & item, TreeNode *lptr,TreeNode *rptr,
diff --git a/lib/poems/poemstreenode.h b/lib/poems/poemstreenode.h
index e22bd9b97d..69f3caf958 100644
--- a/lib/poems/poemstreenode.h
+++ b/lib/poems/poemstreenode.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: poemstreenode.h                                         *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,36 +11,37 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
 #ifndef TREENODE_H
 #define TREENODE_H
 
+namespace POEMS {
 // declares a tree node object for a binary tree
 class TreeNode{
 
 private:
 // points to the left and right children of the node
-	TreeNode *left;
-	TreeNode *right;
+        TreeNode *left;
+        TreeNode *right;
 
-	int balanceFactor;
-	int data;
-	void * aux_data;
-public:	
-	// make Tree a friend because it needs access to left and right pointer fields of a node
-	friend class Tree;
-	TreeNode * Left();
-	TreeNode * Right();
-	int GetData();
-	void * GetAuxData() {return aux_data;};
-	void SetAuxData(void * AuxData) {aux_data = AuxData;};
-	int GetBalanceFactor();
-	TreeNode(const int &item, TreeNode *lptr, TreeNode *rptr, int balfac = 0);
-	//friend class DCASolver;
+        int balanceFactor;
+        int data;
+        void * aux_data;
+public:
+        // make Tree a friend because it needs access to left and right pointer fields of a node
+        friend class Tree;
+        TreeNode * Left();
+        TreeNode * Right();
+        int GetData();
+        void * GetAuxData() {return aux_data;};
+        void SetAuxData(void * AuxData) {aux_data = AuxData;};
+        int GetBalanceFactor();
+        TreeNode(const int &item, TreeNode *lptr, TreeNode *rptr, int balfac = 0);
+        //friend class DCASolver;
 };
-
+}
 #endif
 
diff --git a/lib/poems/point.cpp b/lib/poems/point.cpp
index d7eed94efd..f648b58d3d 100644
--- a/lib/poems/point.cpp
+++ b/lib/poems/point.cpp
@@ -20,6 +20,8 @@
 #include "point.h"
 #include "vect3.h"
 
+using namespace POEMS;
+
 Point::Point(){
   position.Zeros();
 }
@@ -35,7 +37,7 @@ void Point::WriteOut(std::ostream& out){
   WriteOutPointData(out);
 }
 
-Point* NewPoint(int type){
+Point* POEMS::NewPoint(int type){
   switch( PointType(type) )
   {
     case FIXEDPOINT :  // A Fixed Point
diff --git a/lib/poems/point.h b/lib/poems/point.h
index 746a527cd7..c08e92db0d 100644
--- a/lib/poems/point.h
+++ b/lib/poems/point.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: point.h                                                  *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -22,21 +22,21 @@
 #include "poemsobject.h"
 #include "vect3.h"
 
-
+namespace POEMS {
 // emumerated type
 enum PointType {
   FIXEDPOINT = 0
 };
 
 class Point : public POEMSObject {
-public: 
+public:
   Vect3 position;
 
-  Point();   
-  bool ReadIn(std::istream& in);  
+  Point();
+  bool ReadIn(std::istream& in);
   void WriteOut(std::ostream& out);
-  
-  virtual ~Point();  
+
+  virtual ~Point();
   virtual PointType GetType() = 0;
   virtual Vect3 GetPoint() = 0;
   virtual bool ReadInPointData(std::istream& in) = 0;
@@ -45,5 +45,5 @@ public:
 
 // global point functions
 Point* NewPoint(int type);
-
+}
 #endif
diff --git a/lib/poems/prismaticjoint.cpp b/lib/poems/prismaticjoint.cpp
index c7d4bed568..3e649f0d22 100644
--- a/lib/poems/prismaticjoint.cpp
+++ b/lib/poems/prismaticjoint.cpp
@@ -25,6 +25,8 @@
 #include "mat3x3.h"
 #include "virtualmatrix.h"
 
+using namespace POEMS;
+
 PrismaticJoint::PrismaticJoint(){
   q.Dim(1);
   qdot.Dim(1);
diff --git a/lib/poems/prismaticjoint.h b/lib/poems/prismaticjoint.h
index c17be350cb..df3ab3195c 100644
--- a/lib/poems/prismaticjoint.h
+++ b/lib/poems/prismaticjoint.h
@@ -24,8 +24,7 @@
 #include "vect3.h"
 #include "matrix.h"
 
-
-
+namespace POEMS {
 class PrismaticJoint : public Joint  {
   Vect3 axis_pk; // unit vector in body1 basis
   Vect3 axis_k;  // unit vector in body2 basis
@@ -45,5 +44,5 @@ public:
   void ForwardKinematics();
   void BackwardKinematics();
 };
-
+}
 #endif
diff --git a/lib/poems/revolutejoint.cpp b/lib/poems/revolutejoint.cpp
index 955a2f0dea..6b11acbf0f 100644
--- a/lib/poems/revolutejoint.cpp
+++ b/lib/poems/revolutejoint.cpp
@@ -25,6 +25,8 @@
 #include "mat3x3.h"
 #include "virtualmatrix.h"
 
+using namespace POEMS;
+
 RevoluteJoint::RevoluteJoint(){
   DimQandU(1);
   Vect3 axis;
diff --git a/lib/poems/revolutejoint.h b/lib/poems/revolutejoint.h
index ac1c06d5c5..10a38114df 100644
--- a/lib/poems/revolutejoint.h
+++ b/lib/poems/revolutejoint.h
@@ -23,6 +23,7 @@
 #include "vect3.h"
 #include "matrix.h"
 
+namespace POEMS {
 class VirtualMatrix;
 
 class RevoluteJoint : public Joint  {
@@ -44,5 +45,5 @@ public:
   void ForwardKinematics();
   void BackwardKinematics();
 };
-
+}
 #endif
diff --git a/lib/poems/rigidbody.cpp b/lib/poems/rigidbody.cpp
index 53acfa8bd4..a7d4f9f19f 100644
--- a/lib/poems/rigidbody.cpp
+++ b/lib/poems/rigidbody.cpp
@@ -20,6 +20,8 @@
 #include "virtualmatrix.h"
 
 using namespace std;
+using namespace POEMS;
+
 
 RigidBody::RigidBody(){
 }
diff --git a/lib/poems/rigidbody.h b/lib/poems/rigidbody.h
index 2f4430e264..d4be92ebcf 100644
--- a/lib/poems/rigidbody.h
+++ b/lib/poems/rigidbody.h
@@ -22,6 +22,7 @@
 
 #include "body.h"
 
+namespace POEMS {
 class RigidBody : public Body  {
 public: 
   RigidBody();
@@ -30,5 +31,5 @@ public:
   bool ReadInBodyData(std::istream& in);
   void WriteOutBodyData(std::ostream& out);
 };
-
+}
 #endif
diff --git a/lib/poems/rowmatrix.cpp b/lib/poems/rowmatrix.cpp
index 9fa57e773f..eac8fbef5d 100644
--- a/lib/poems/rowmatrix.cpp
+++ b/lib/poems/rowmatrix.cpp
@@ -21,6 +21,8 @@
 #include <cstdlib>
 
 using namespace std;
+using namespace POEMS;
+
 
 RowMatrix::RowMatrix(){
   numcols = 0;
diff --git a/lib/poems/rowmatrix.h b/lib/poems/rowmatrix.h
index 1dbb3d11e0..8e8d7b5f99 100644
--- a/lib/poems/rowmatrix.h
+++ b/lib/poems/rowmatrix.h
@@ -24,6 +24,7 @@
 #include "virtualrowmatrix.h"
 #include "virtualmatrix.h"
 
+namespace POEMS {
 class RowMatrix : public VirtualRowMatrix  {
   double* elements;
 public:
@@ -52,5 +53,5 @@ public:
   RowMatrix& operator=(const VirtualMatrix& A); // overloaded =
   RowMatrix& operator*=(double b);
 };
-
+}
 #endif
diff --git a/lib/poems/solver.cpp b/lib/poems/solver.cpp
index 9d2245149f..04afb27945 100644
--- a/lib/poems/solver.cpp
+++ b/lib/poems/solver.cpp
@@ -20,6 +20,8 @@
 #include "system.h"
 #include "onsolver.h"
 
+using namespace POEMS;
+
 Solver::Solver(){
 
 }
diff --git a/lib/poems/solver.h b/lib/poems/solver.h
index 6a2debf497..489e6d41f1 100644
--- a/lib/poems/solver.h
+++ b/lib/poems/solver.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: solver.h                                                *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:       anderk5@rpi.edu                                     *
  *_________________________________________________________________________*/
 
@@ -21,6 +21,7 @@
 #include "colmatmap.h"
 #include "defines.h"
 
+namespace POEMS {
 class System;
 class Matrix;
 
@@ -28,11 +29,11 @@ class Solver{
 protected:
   System* system;
 
-  
+
   double time;
   ColMatMap state;
   ColMatMap statedot;
-  ColMatMap statedoubledot;  
+  ColMatMap statedoubledot;
 
   SolverType type;
 
@@ -47,13 +48,13 @@ public:
 
   virtual void DeleteModel() = 0;
   virtual void CreateModel() = 0;
-  virtual void Solve(double time, Matrix& FF) = 0;  
-  
-    
-    
+  virtual void Solve(double time, Matrix& FF) = 0;
+
+
+
   ColMatMap* GetState();
   ColMatMap* GetStateDerivative();
   ColMatMap* GetStateDerivativeDerivative();
 };
-
+}
 #endif
diff --git a/lib/poems/sphericaljoint.cpp b/lib/poems/sphericaljoint.cpp
index cba6d00a6e..996bb5a887 100644
--- a/lib/poems/sphericaljoint.cpp
+++ b/lib/poems/sphericaljoint.cpp
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: sphericaljoint.cpp                                      *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,10 +11,10 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
- 
+
 
 #include "sphericaljoint.h"
 
@@ -30,6 +30,8 @@
 #include "vect3.h"
 #include "virtualmatrix.h"
 
+using namespace std;
+using namespace POEMS;
 
 SphericalJoint::SphericalJoint(){
   DimQandU(4,3);
@@ -48,24 +50,24 @@ bool SphericalJoint::ReadInJointData(std::istream& in){
 void SphericalJoint::WriteOutJointData(std::ostream& out){
 }
 
-Matrix SphericalJoint::GetForward_sP(){  
+Matrix SphericalJoint::GetForward_sP(){
   Mat3x3 sPa,sPl;
   Matrix sP(6,3);
-  sPa.Identity();    
+  sPa.Identity();
   sPl.Zeros();
-  Vect3 temp = -(point2->position);  
-  
+  Vect3 temp = -(point2->position);
+
   sPl(1,2) = temp(3);
   sPl(1,3) = -temp(2);
-  
+
   sPl(2,1) = -temp(3);
   sPl(2,3) = temp(1);
-  
-  sPl(3,1) = temp(2);  
+
+  sPl(3,1) = temp(2);
   sPl(3,2) = -temp(1);
-         
-  sP=Stack(sPa,sPl);  
-  return sP;    
+
+  sP=Stack(sPa,sPl);
+  return sP;
 }
 
 void SphericalJoint::UpdateForward_sP( Matrix& sP){
@@ -79,15 +81,15 @@ Matrix SphericalJoint::GetBackward_sP(){
 	cout<<" -----------"<<endl;	
   Mat3x3 sPa,sPl;
   Matrix sP;
-  sPa.Identity();    
-  sPl.Zeros();          
-  sPl(3,2)=(point2->position(1));  
-  sPl(2,3)=-(point2->position(1));   
+  sPa.Identity();
+  sPl.Zeros();
+  sPl(3,2)=(point2->position(1));
+  sPl(2,3)=-(point2->position(1));
   sP=Stack(sPa,sPl);
-  return sP;    
+  return sP;
 }
 
-void SphericalJoint::UpdateBackward_sP( Matrix& sP){  
+void SphericalJoint::UpdateBackward_sP( Matrix& sP){
   // sP is constant, do nothing.
 }
 
@@ -96,106 +98,106 @@ void SphericalJoint::ComputeLocalTransform(){
 	// Obtain the transformation matrix from euler parameters
 	EP_Transformation(q, ko_C_k);
 	FastMult(pk_C_ko,ko_C_k,pk_C_k);
-	}  
+	}
 
 
 void SphericalJoint::ForwardKinematics(){
   Vect3 result1,result2,result3,result4,result5;
   Vect3 pk_w_k;
-  
+
   //cout<<"Check in spherical "<<q<<" "<<qdot<<endl;
   EP_Normalize(q);
 
 
   // orientations
-  ComputeForwardTransforms();    
+  ComputeForwardTransforms();
+
 
-  
   //----------------------------------//
-  // COMPUTE POSITION VECTOR R12 aka GAMMA    
-  
-  FastNegMult(pk_C_k,point2->position,result1); // parents basis      
-  FastAdd(result1,point1->position,r12);      
-  
-  // compute position vector r21 
-  FastNegMult(k_C_pk,r12,r21); 
+  // COMPUTE POSITION VECTOR R12 aka GAMMA
+
+  FastNegMult(pk_C_k,point2->position,result1); // parents basis
+  FastAdd(result1,point1->position,r12);
+
+  // compute position vector r21
+  FastNegMult(k_C_pk,r12,r21);
+
+
 
-  
-  
   //----------------------------------//
-  // COMPUTE GLOBAL LOCATION  
-  FastMult(body1->n_C_k,(body1->GetPoint(2))->position,result1);    
-  FastAdd(result1,body1->r,result1);  
-  FastNegMult(body2->n_C_k,(body2->GetPoint(1))->position,result2);  
-  FastAdd(result1,result2,body2->r);  
-  
-  qdot_to_u(q, u, qdot);  
-  
+  // COMPUTE GLOBAL LOCATION
+  FastMult(body1->n_C_k,(body1->GetPoint(2))->position,result1);
+  FastAdd(result1,body1->r,result1);
+  FastNegMult(body2->n_C_k,(body2->GetPoint(1))->position,result2);
+  FastAdd(result1,result2,body2->r);
+
+  qdot_to_u(q, u, qdot);
+
+
+  //-----------------------------------
+  // angular velocities
 
-  //-----------------------------------  
-  // angular velocities  
-  
   FastAssign(u,pk_w_k);
-  FastTMult(pk_C_k,body1->omega_k,result1);        
+  FastTMult(pk_C_k,body1->omega_k,result1);
   FastAdd(result1,pk_w_k,body2->omega_k);
-  FastMult(body2->n_C_k,body2->omega_k,body2->omega); 
+  FastMult(body2->n_C_k,body2->omega_k,body2->omega);
 
-  
-  
-  //-----------------------------------  
-  
-  // compute velocities  
-  FastCross(body1->omega_k,(body1->GetPoint(2))->position,result1);  
+
+
+  //-----------------------------------
+
+  // compute velocities
+  FastCross(body1->omega_k,(body1->GetPoint(2))->position,result1);
   FastAdd(body1->v_k,result1,result2);
-  FastTMult(pk_C_k,result2,result1); // In body basis  
-  
-  FastCross((body2->GetPoint(1))->position,body2->omega_k,result2);                 
-  FastAdd(result1,result2,body2->v_k);    // In body basis     
-  FastMult(body2->n_C_k,body2->v_k,body2->v); 
-  
-  
+  FastTMult(pk_C_k,result2,result1); // In body basis
+
+  FastCross((body2->GetPoint(1))->position,body2->omega_k,result2);
+  FastAdd(result1,result2,body2->v_k);    // In body basis
+  FastMult(body2->n_C_k,body2->v_k,body2->v);
+
+
   //------------------------------------------
-  //Compute the KE   
+  //Compute the KE
   Matrix tempke;
-  tempke = T(body2->v)*(body2->v);    
+  tempke = T(body2->v)*(body2->v);
   double ke = 0.0;
-  ke = body2->mass*tempke(1,1);  
+  ke = body2->mass*tempke(1,1);
   FastMult(body2->inertia,body2->omega_k,result1);
-  tempke= T(body2->omega_k)*result1;  
+  tempke= T(body2->omega_k)*result1;
   ke = 0.5*ke + 0.5*tempke(1,1);
   body2->KE=ke;
 
-  //-----------------------------------  
-  // compute state explicit angular acceleration  // Has to be in body basis    
-  FastTMult(pk_C_k,body1->alpha_t,result2);  
+  //-----------------------------------
+  // compute state explicit angular acceleration  // Has to be in body basis
+  FastTMult(pk_C_k,body1->alpha_t,result2);
   FastCross(body2->omega_k,pk_w_k,result1);
-  FastAdd(result1,result2,body2->alpha_t); 
-   
-  //-----------------------------------  
-  // compute state explicit acceleration   
-  // NEED TO DO THIS COMPLETELY IN BODY BASIS 
-  
+  FastAdd(result1,result2,body2->alpha_t);
+
+  //-----------------------------------
+  // compute state explicit acceleration
+  // NEED TO DO THIS COMPLETELY IN BODY BASIS
+
   FastCross(body1->omega_k,(body1->GetPoint(2))->position,result1);
-  FastCross(body1->omega_k,result1,result2); 
-  FastTMult(pk_C_k,result2,result1); 
-  
-  //FastCross(body2->omega_k,-(body2->GetPoint(1))->position,result3);  
-  FastCross((body2->GetPoint(1))->position,body2->omega_k,result3);  
-  FastCross(body2->omega_k,result3,result2);    
-  FastAdd(result1,result2,result3); //wxwxr in body basis  
-  
-  FastCross(body1->alpha_t,(body1->GetPoint(2))->position,result4); 
-  FastTMult(pk_C_k,result4,result5);  
+  FastCross(body1->omega_k,result1,result2);
+  FastTMult(pk_C_k,result2,result1);
+
+  //FastCross(body2->omega_k,-(body2->GetPoint(1))->position,result3);
+  FastCross((body2->GetPoint(1))->position,body2->omega_k,result3);
+  FastCross(body2->omega_k,result3,result2);
+  FastAdd(result1,result2,result3); //wxwxr in body basis
+
+  FastCross(body1->alpha_t,(body1->GetPoint(2))->position,result4);
+  FastTMult(pk_C_k,result4,result5);
   FastAssign(result5,result4);
-  
-  FastCross((body2->GetPoint(1))->position,body2->alpha_t,result2);   
-  FastAdd(result2,result4,result1); //alphaxr in body basis  
-  
+
+  FastCross((body2->GetPoint(1))->position,body2->alpha_t,result2);
+  FastAdd(result2,result4,result1); //alphaxr in body basis
+
   FastTMult(pk_C_k,body1->a_t,result2);
-  FastTripleSum(result3,result1,result2,body2->a_t);     // in body basis  
-  
-  
-  //-----------------------------------    
+  FastTripleSum(result3,result1,result2,body2->a_t);     // in body basis
+
+
+  //-----------------------------------
 }
 
 // NOTE: NOT USING BACKWARDKINEMATICS AT PRESENT
@@ -206,13 +208,13 @@ void SphericalJoint::BackwardKinematics(){
 
   // orientations
   ComputeBackwardTransforms();
-  
+
 
   // compute position vector r21
   //r21 = point2->position - k_C_pk * point1->position;
   FastMult(k_C_pk,point1->position,result1);
   FastSubt(point2->position,result1,r21);
-  
+
 
   // compute position vector r21
   FastNegMult(pk_C_k,r21,r12);
@@ -231,7 +233,7 @@ void SphericalJoint::BackwardKinematics(){
   EP_Derivatives(q,u,qdot);
 
   // angular velocities
- 
+
   FastMult(body2->n_C_k,u,result2);
   FastAdd(body2->omega,result2,body1->omega);
   FastAssign(u,k_w_pk);
@@ -251,7 +253,7 @@ void SphericalJoint::BackwardKinematics(){
   FastCross(body1->omega_k,k_w_pk,result1);
   FastMult(pk_C_k,body2->alpha_t,result2);
   FastAdd(result1,result2,body1->alpha_t);
-  
+
   // compute state explicit acceleration
   FastCross(body2->alpha_t,point2->position,result1);
   FastCross(body2->omega_k,point2->position,result2);
@@ -264,5 +266,5 @@ void SphericalJoint::BackwardKinematics(){
   FastCross(body1->omega_k,result2,result3);
 
   FastTripleSum(result5,result1,result3,body1->a_t);
-  
+
 }
diff --git a/lib/poems/sphericaljoint.h b/lib/poems/sphericaljoint.h
index 90f1547873..db048e5544 100644
--- a/lib/poems/sphericaljoint.h
+++ b/lib/poems/sphericaljoint.h
@@ -22,6 +22,7 @@
 #include "joint.h"
 #include "matrix.h"
 
+namespace POEMS {
 class SphericalJoint : public Joint  {
   Matrix const_sP;
 public:
@@ -38,5 +39,5 @@ public:
   void ForwardKinematics();
   void BackwardKinematics();
 };
-
+}
 #endif
diff --git a/lib/poems/system.cpp b/lib/poems/system.cpp
index 1ac9ce1236..8515588424 100644
--- a/lib/poems/system.cpp
+++ b/lib/poems/system.cpp
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: system.cpp                                              *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -36,11 +36,12 @@
 #include "vect3.h"
 #include "virtualmatrix.h"
 
-class Point;
-
+namespace POEMS { class Point; }
+using namespace std;
+using namespace POEMS;
 
 System::System(){
-	mappings = NULL;
+        mappings = NULL;
 }
 
 System::~System(){
@@ -59,7 +60,7 @@ int System::GetNumBodies(){
 
 int * System::GetMappings()
 {
-	return mappings;
+        return mappings;
 }
 
 void System::AddBody(Body* body){
@@ -78,16 +79,16 @@ double System::GetTime(){
   return time;
 }
 
-void System::ComputeForces(){	
-	// NOT DOING ANYTHING AT THIS TIME
-  }  
-  
+void System::ComputeForces(){
+        // NOT DOING ANYTHING AT THIS TIME
+  }
+
 bool System::ReadIn(istream& in){
   int numbodies;
   Body* body;
   int bodytype;
   char bodyname[256];
-  int index;  
+  int index;
 
   // get number of bodies
   in >> numbodies;
@@ -165,12 +166,12 @@ bool System::ReadIn(istream& in){
       delete [] bodyarray;
       return false;
     }
-    
+
     joint->SetBodies(bodyarray[body1], bodyarray[body2]);
 
     bodyarray[body1]->AddJoint(joint);
     bodyarray[body2]->AddJoint(joint);
-    
+
     in >> point1 >> point2;
 
     joint->SetPoints(bodyarray[body1]->GetPoint(point1),bodyarray[body2]->GetPoint(point2));
@@ -203,7 +204,7 @@ void System::WriteOut(ostream& out){
 
     // set the body ID for later identification
     body->SetID(i);
-    
+
     // write out the data
     body->WriteOut(out);
 
@@ -211,7 +212,7 @@ void System::WriteOut(ostream& out){
   }
 
   // number of joints
-  out << joints.GetNumElements() << endl;  
+  out << joints.GetNumElements() << endl;
 
   // joints loop
   i = 0;
@@ -226,7 +227,7 @@ void System::WriteOut(ostream& out){
 
     // write out the data
     joint->WriteOut(out);
-    
+
     i++; j_ele = j_ele->next;
   }
 }
@@ -252,68 +253,68 @@ void System::ClearJointIDs(){
 
 void System::Create_DegenerateSystem(int& nfree, int*freelist, double *&masstotal, double **&inertia, double **&xcm, double **&vcm, double **&omega, double **&ex_space, double **&ey_space, double **&ez_space){
 
- //-------------------------------------------------------------------------//    
-  // Declaring Temporary Entities 
-  //-------------------------------------------------------------------------//   
+ //-------------------------------------------------------------------------//
+  // Declaring Temporary Entities
+  //-------------------------------------------------------------------------//
      Body* body = NULL;
      Body* prev;
      Body* Inertial;
      Point* origin;
      Joint* joint;
-     Point* point_CM; 
-     Point* point_p;  
-     Point* point_k;  
+     Point* point_CM;
+     Point* point_p;
+     Point* point_k;
      Point* point_ch = NULL;
-     Vect3 r1,r2,r3,v1,v2,v3; 
+     Vect3 r1,r2,r3,v1,v2,v3;
      Mat3x3 IM, N, PKCK,PKCN ;
      ColMatrix qo, uo, q, qdot,w;
-     
-	 mappings = new int[nfree];
-	 for(int i = 0; i < nfree; i++)
-	 {
-		 mappings[i] = freelist[i];		 
-	 }
+
+         mappings = new int[nfree];
+         for(int i = 0; i < nfree; i++)
+         {
+                 mappings[i] = freelist[i];
+         }
      qo.Dim(4);
      uo.Dim(3);
      q.Dim(4);
-     qdot.Dim(4);     
+     qdot.Dim(4);
      PKCN.Identity();
      PKCK.Identity();
      w.Dim(3);
-	
-//-------------------------------------------------------------------------//    
-  // Setting up Inertial Frame, gravity and Origin  
-  //-------------------------------------------------------------------------//
-     Inertial= new InertialFrame;  
-     AddBody(Inertial);
-     
-     Vect3 temp1;  
-     temp1.Zeros();  
-     ((InertialFrame*) Inertial)->SetGravity(temp1);    
-     origin= new FixedPoint(temp1);
-     Inertial->AddPoint(origin);    
+
+//-------------------------------------------------------------------------//
+  // Setting up Inertial Frame, gravity and Origin
+  //-------------------------------------------------------------------------//
+     Inertial= new InertialFrame;
+     AddBody(Inertial);
+
+     Vect3 temp1;
+     temp1.Zeros();
+     ((InertialFrame*) Inertial)->SetGravity(temp1);
+     origin= new FixedPoint(temp1);
+     Inertial->AddPoint(origin);
+//-------------------------------------------------------------------------//
+        double ** xh1 = new double*[nfree];
+        double ** xh2 = new double*[nfree];
+
+        for (int i=0; i<nfree; i++){
+                xh1[i] = new double[3];
+                xh2[i] = new double[3];
+        }
+        for (int i=0; i<nfree; i++){
+                for (int j=0; j<3; j++){
+                        xh1[i][j] = xcm[mappings[i]-1][j];
+                }
+        }
+
 //-------------------------------------------------------------------------//
-	double ** xh1 = new double*[nfree];
-	double ** xh2 = new double*[nfree];
-	
-	for (int i=0; i<nfree; i++){		
- 		xh1[i] = new double[3];
-		xh2[i] = new double[3];
-	}	
-	for (int i=0; i<nfree; i++){		
-		for (int j=0; j<3; j++){
-			xh1[i][j] = xcm[mappings[i]-1][j];
-		}
-	}
-	
-//-------------------------------------------------------------------------//    
 // Begin looping over each body for recursive kinematics
 //-------------------------------------------------------------------------//
     for(int i=0;i<nfree;i++){
-	    prev=Inertial;
-	    point_p=origin;               
-      
-     body = new RigidBody;   
+            prev=Inertial;
+            point_p=origin;
+
+     body = new RigidBody;
      body->mass=masstotal[mappings[i]-1];
      IM(1,1)=inertia[mappings[i]-1][0];
      IM(2,2)=inertia[mappings[i]-1][1];
@@ -324,49 +325,49 @@ void System::Create_DegenerateSystem(int& nfree, int*freelist, double *&masstota
      IM(2,1)=IM(1,2);
      IM(3,1)=IM(1,3);
      IM(3,2)=IM(2,3);
-     body->inertia = IM;   
+     body->inertia = IM;
+
+//-------------------------------------------------------//
+
+
+            for (int k=0;k<3;k++){
+          r1(k+1)=xh1[i][k]-xcm[mappings[i]-1][k];
+                         r3(k+1) = xcm[mappings[i]-1][k];
+                         r3(k+1)=xh2[i][k]-xcm[mappings[i]-1][k];
+            }
+
+     r2.Zeros();
+
+     for (int k=1;k<=3;k++){
+          N(k,1)=ex_space[mappings[i]-1][k-1];
+          N(k,2)=ey_space[mappings[i]-1][k-1];
+          N(k,3)=ez_space[mappings[i]-1][k-1];
+         }
 
-//-------------------------------------------------------//                  
-    
-    
-	    for (int k=0;k<3;k++){ 
-          r1(k+1)=xh1[i][k]-xcm[mappings[i]-1][k];     
-			 r3(k+1) = xcm[mappings[i]-1][k];
-			 r3(k+1)=xh2[i][k]-xcm[mappings[i]-1][k]; 	  
-	    }
-	  
-     r2.Zeros(); 
-     
-     for (int k=1;k<=3;k++){     
-          N(k,1)=ex_space[mappings[i]-1][k-1];              
-          N(k,2)=ey_space[mappings[i]-1][k-1];              
-          N(k,3)=ez_space[mappings[i]-1][k-1];              
-         }                  
-     
      PKCK=T(N);
      PKCN=T(N);
-    
-     q.Zeros();     
+
+     q.Zeros();
      EP_FromTransformation(q,N);
-                    
+
      r1=PKCN*r1;
      r3=PKCN*r3;
-     
+
      for (int k=1;k<=3;k++){
-     w(k)=omega[mappings[i]-1][k-1];                                   
-     }     
-     
+     w(k)=omega[mappings[i]-1][k-1];
+     }
+
      Vect3 cart_r, cart_v;
      for (int k=1;k<=3;k++){
-	     cart_r(k)=xcm[mappings[i]-1][k-1];	     
-	     cart_v(k)=vcm[mappings[i]-1][k-1];
-	     }
-	     	     
-	     w=PKCN*w;     
-	     EP_Derivatives(q,w,qdot);
-	     
-     
-//-------------------------------------------------------------------------//    
+             cart_r(k)=xcm[mappings[i]-1][k-1];
+             cart_v(k)=vcm[mappings[i]-1][k-1];
+             }
+
+             w=PKCN*w;
+             EP_Derivatives(q,w,qdot);
+
+
+//-------------------------------------------------------------------------//
 // Create bodies and joints with associated properties for POEMS
 //-------------------------------------------------------------------------//
 
@@ -376,12 +377,12 @@ void System::Create_DegenerateSystem(int& nfree, int*freelist, double *&masstota
      body->AddPoint(point_CM);
      body->AddPoint(point_k);
      body->AddPoint(point_ch);
-     AddBody(body);    
-   
+     AddBody(body);
+
      Mat3x3 One;
-     One.Identity();	
-	  ColMatrix qq=Stack(q,cart_r);
-          ColMatrix vv=Stack(qdot,cart_v);          
+     One.Identity();
+          ColMatrix qq=Stack(q,cart_r);
+          ColMatrix vv=Stack(qdot,cart_v);
           joint=new FreeBodyJoint;
           AddJoint(joint);
           joint->SetBodies(prev,body);
@@ -391,225 +392,225 @@ void System::Create_DegenerateSystem(int& nfree, int*freelist, double *&masstota
           joint->SetZeroOrientation(One);
           joint->DimQandU(7,6);
           joint->SetInitialState(qq,vv);
-          joint->ForwardKinematics();                             
+          joint->ForwardKinematics();
   }
   for(int i = 0; i < nfree; i++) {
-	  delete [] xh1[i];
-	  delete [] xh2[i];
+          delete [] xh1[i];
+          delete [] xh2[i];
   }
   delete [] xh1;
-  delete [] xh2;  
+  delete [] xh2;
 }
 
 
 void System::Create_System_LAMMPS(int numbodies, double *mass,double **inertia, double ** xcm, double ** xjoint,double **vcm,double **omega,double **ex_space, double **ey_space, double **ez_space, int b, int * mapping, int count){
 
-	//-------------------------------------------------------------------------//    
-  // Declaring Temporary Entities 
-	//-------------------------------------------------------------------------//   
-  	
-	Body* body = NULL;
-	Body* prev;
-	Body* Inertial;
-	Point* origin;
-	Joint* joint;
-	Point* point_CM;   
-	Point* point_p;    
-	Point* point_k;    
-	Point* point_ch = NULL;  
-	Vect3 r1,r2,r3,v1,v2,v3; 
-	Mat3x3 IM, N, PKCK,PKCN ;
-	ColMatrix qo, uo, q, qdot,w;
-	Vect3 cart_r, cart_v;
-	mappings = new int[b];
-	for(int i = 0; i < b; i++){
-		mappings[i] = mapping[i];		 
-	}	 
-	 
-     
-	qo.Dim(4);
-	uo.Dim(3);
-	q.Dim(4);
-	qdot.Dim(4);     
-	PKCN.Identity();
-	PKCK.Identity();
-	w.Dim(3);
-	
-	//-------------------------------------------------------------------------//    
-  // Setting up Inertial Frame, gravity and Origin  
-	//-------------------------------------------------------------------------//
-	Inertial= new InertialFrame;  
-	AddBody(Inertial);
-     
-	Vect3 temp1;  
-	temp1.Zeros();  
-	((InertialFrame*) Inertial)->SetGravity(temp1);    
-	origin= new FixedPoint(temp1);
-	Inertial->AddPoint(origin);    
-	//-------------------------------------------------------------------------//
+        //-------------------------------------------------------------------------//
+  // Declaring Temporary Entities
+        //-------------------------------------------------------------------------//
 
-	double ** xh1;
-	double ** xh2;
-		  
-	xh1 = new double*[b];		  
-	xh2 = new double*[b];
-		  
-	
-	for (int i=0; i<b; i++){			
-		xh1[i] = new double[3];
-		xh2[i] = new double[3];			
-	}	
-		  
-		  
-		  
-	for (int j=0; j<3; j++){
-		xh1[0][j] = xcm[mapping[0]-1][j];
-		xh2[b-1][j] = xcm[mapping[b-1]-1][j];
-	}
-	
-	for (int i=0; i<b-1; i++){
-		for (int j=0; j<3; j++){
-			xh1[i+1][j] = xjoint[mapping[i]-count-1][j];
-		}
-	}		  
-	
-	for (int i=0; i<b-1; i++){
-		for (int j=0; j<3; j++){
-			xh2[i][j] = xjoint[mapping[i]-count-1][j];
-		}
-	}
+        Body* body = NULL;
+        Body* prev;
+        Body* Inertial;
+        Point* origin;
+        Joint* joint;
+        Point* point_CM;
+        Point* point_p;
+        Point* point_k;
+        Point* point_ch = NULL;
+        Vect3 r1,r2,r3,v1,v2,v3;
+        Mat3x3 IM, N, PKCK,PKCN ;
+        ColMatrix qo, uo, q, qdot,w;
+        Vect3 cart_r, cart_v;
+        mappings = new int[b];
+        for(int i = 0; i < b; i++){
+                mappings[i] = mapping[i];
+        }
 
-	
-	//-------------------------------------------------------------------------//    
+
+        qo.Dim(4);
+        uo.Dim(3);
+        q.Dim(4);
+        qdot.Dim(4);
+        PKCN.Identity();
+        PKCK.Identity();
+        w.Dim(3);
+
+        //-------------------------------------------------------------------------//
+  // Setting up Inertial Frame, gravity and Origin
+        //-------------------------------------------------------------------------//
+        Inertial= new InertialFrame;
+        AddBody(Inertial);
+
+        Vect3 temp1;
+        temp1.Zeros();
+        ((InertialFrame*) Inertial)->SetGravity(temp1);
+        origin= new FixedPoint(temp1);
+        Inertial->AddPoint(origin);
+        //-------------------------------------------------------------------------//
+
+        double ** xh1;
+        double ** xh2;
+
+        xh1 = new double*[b];
+        xh2 = new double*[b];
+
+
+        for (int i=0; i<b; i++){
+                xh1[i] = new double[3];
+                xh2[i] = new double[3];
+        }
+
+
+
+        for (int j=0; j<3; j++){
+                xh1[0][j] = xcm[mapping[0]-1][j];
+                xh2[b-1][j] = xcm[mapping[b-1]-1][j];
+        }
+
+        for (int i=0; i<b-1; i++){
+                for (int j=0; j<3; j++){
+                        xh1[i+1][j] = xjoint[mapping[i]-count-1][j];
+                }
+        }
+
+        for (int i=0; i<b-1; i++){
+                for (int j=0; j<3; j++){
+                        xh2[i][j] = xjoint[mapping[i]-count-1][j];
+                }
+        }
+
+
+        //-------------------------------------------------------------------------//
 // Begin looping over each body for recursive kinematics
-	//-------------------------------------------------------------------------//
-	for(int i=0;i<b;i++){	    
-		if (i == 0){
-			prev=Inertial;
-			point_p=origin;
-		}    
-		else{
-			prev = body;            
-			point_p = point_ch;     
-		}   
-    
-  	  
-		body = new RigidBody;  
-		body->mass=mass[mapping[i]-1];
-		IM(1,1)=inertia[mapping[i]-1][0];
-		IM(2,2)=inertia[mapping[i]-1][1];
-		IM(3,3)=inertia[mapping[i]-1][2];
-		IM(1,2)=0.0;
-		IM(1,3)=0.0;
-		IM(2,3)=0.0;
-		IM(2,1)=IM(1,2);
-		IM(3,1)=IM(1,3);
-		IM(3,2)=IM(2,3);
-		body->inertia = IM;   
-     
-		//-------------------------------------------------------//
-             
-		for (int k=0;k<3;k++){
-			r1(k+1)=xh1[i][k]-xcm[mapping[i]-1][k]; 
-			r3(k+1)=xh2[i][k]-xcm[mapping[i]-1][k]; 
-		}
-		r2.Zeros();   
-     
-		for (int k=1;k<=3;k++){     
-			N(k,1)=ex_space[mapping[i]-1][k-1];              
-			N(k,2)=ey_space[mapping[i]-1][k-1];              
-			N(k,3)=ez_space[mapping[i]-1][k-1];              
-		}
-	 
-         
-		if (i==0){
-			PKCK=T(N);     
-			PKCN=T(N);     
-	     
-			q.Zeros();	     
-			EP_FromTransformation(q,N);
-	     
-			r1=PKCN*r1;
-			r3=PKCN*r3;
-	     
-			for (int k=1;k<=3;k++){     
-				w(k)=omega[mappings[i]-1][k-1];
-			}	     
-	     
-			for (int k=1;k<=3;k++){
-				cart_r(k)=xcm[mappings[i]-1][k-1];		     
-				cart_v(k)=vcm[mappings[i]-1][k-1];
-			}
-			w=PKCN*w;     
-			EP_Derivatives(q,w,qdot);    
-		 
-		}                 
-		else{	     
-			PKCK=PKCN*N;   
-			PKCN=T(N);     
-    
-			q.Zeros();
-			EP_FromTransformation(q,PKCK);
-               
-			r1=PKCN*r1;
-			r3=PKCN*r3;
-     
-			for (int k=1;k<=3;k++){     
-				w(k)=omega[mapping[i]-1][k-1]-omega[mapping[i-1]-1][k-1];                         
-			}
-    	
-			w=PKCN*w; 
-			EP_Derivatives(q, w, qdot);        
-		}  
-        
-	
-		//-------------------------------------------------------------------------//    
-// Create bodies and joints with associated properties for POEMS
-		//-------------------------------------------------------------------------//
+        //-------------------------------------------------------------------------//
+        for(int i=0;i<b;i++){
+                if (i == 0){
+                        prev=Inertial;
+                        point_p=origin;
+                }
+                else{
+                        prev = body;
+                        point_p = point_ch;
+                }
+
+
+                body = new RigidBody;
+                body->mass=mass[mapping[i]-1];
+                IM(1,1)=inertia[mapping[i]-1][0];
+                IM(2,2)=inertia[mapping[i]-1][1];
+                IM(3,3)=inertia[mapping[i]-1][2];
+                IM(1,2)=0.0;
+                IM(1,3)=0.0;
+                IM(2,3)=0.0;
+                IM(2,1)=IM(1,2);
+                IM(3,1)=IM(1,3);
+                IM(3,2)=IM(2,3);
+                body->inertia = IM;
+
+                //-------------------------------------------------------//
+
+                for (int k=0;k<3;k++){
+                        r1(k+1)=xh1[i][k]-xcm[mapping[i]-1][k];
+                        r3(k+1)=xh2[i][k]-xcm[mapping[i]-1][k];
+                }
+                r2.Zeros();
+
+                for (int k=1;k<=3;k++){
+                        N(k,1)=ex_space[mapping[i]-1][k-1];
+                        N(k,2)=ey_space[mapping[i]-1][k-1];
+                        N(k,3)=ez_space[mapping[i]-1][k-1];
+                }
+
+
+                if (i==0){
+                        PKCK=T(N);
+                        PKCN=T(N);
+
+                        q.Zeros();
+                        EP_FromTransformation(q,N);
+
+                        r1=PKCN*r1;
+                        r3=PKCN*r3;
+
+                        for (int k=1;k<=3;k++){
+                                w(k)=omega[mappings[i]-1][k-1];
+                        }
+
+                        for (int k=1;k<=3;k++){
+                                cart_r(k)=xcm[mappings[i]-1][k-1];
+                                cart_v(k)=vcm[mappings[i]-1][k-1];
+                        }
+                        w=PKCN*w;
+                        EP_Derivatives(q,w,qdot);
+
+                }
+                else{
+                        PKCK=PKCN*N;
+                        PKCN=T(N);
+
+                        q.Zeros();
+                        EP_FromTransformation(q,PKCK);
+
+                        r1=PKCN*r1;
+                        r3=PKCN*r3;
+
+                        for (int k=1;k<=3;k++){
+                                w(k)=omega[mapping[i]-1][k-1]-omega[mapping[i-1]-1][k-1];
+                        }
+
+                        w=PKCN*w;
+                        EP_Derivatives(q, w, qdot);
+                }
+
+
+                //-------------------------------------------------------------------------//
+// Create bodies and joints with associated properties for POEMS
+                //-------------------------------------------------------------------------//
+
+                point_CM = new FixedPoint(r2);
+                point_k = new FixedPoint(r1);
+                point_ch = new FixedPoint(r3);
+                body->AddPoint(point_CM);
+                body->AddPoint(point_k);
+                body->AddPoint(point_ch);
+                AddBody(body);
+
+                Mat3x3 One;
+                One.Identity();
+                if (i==0){
+                        ColMatrix qq=Stack(q,cart_r);
+                        ColMatrix vv=Stack(qdot,cart_v);
+                        joint=new FreeBodyJoint;
+                        AddJoint(joint);
+                        joint->SetBodies(prev,body);
+                        body->AddJoint(joint);
+                        prev->AddJoint(joint);
+                        joint->SetPoints(point_p,point_k);
+                        joint->SetZeroOrientation(One);
+                        joint->DimQandU(7,6);
+                        joint->SetInitialState(qq,vv);
+                        joint->ForwardKinematics();
+                }
+                else{
+                        joint= new SphericalJoint;
+                        AddJoint(joint);
+                        joint->SetBodies(prev,body);
+                        body->AddJoint(joint);
+                        prev->AddJoint(joint);
+                        joint->SetPoints(point_p,point_k);
+                        joint->SetZeroOrientation(One);
+                        joint->DimQandU(4,3);
+                        joint->SetInitialState(q,qdot);
+                        joint->ForwardKinematics();
+                }
+        }
+        for(int i = 0; i < b; i++)
+        {
+                delete [] xh1[i];
+                delete [] xh2[i];
+        }
+        delete [] xh1;
+        delete [] xh2;
 
-		point_CM = new FixedPoint(r2);
-		point_k = new FixedPoint(r1);
-		point_ch = new FixedPoint(r3);
-		body->AddPoint(point_CM);
-		body->AddPoint(point_k);
-		body->AddPoint(point_ch);
-		AddBody(body);    
-   
-		Mat3x3 One;
-		One.Identity();	
-		if (i==0){	  
-			ColMatrix qq=Stack(q,cart_r);
-			ColMatrix vv=Stack(qdot,cart_v);          
-			joint=new FreeBodyJoint;
-			AddJoint(joint);
-			joint->SetBodies(prev,body);
-			body->AddJoint(joint);
-			prev->AddJoint(joint);
-			joint->SetPoints(point_p,point_k);
-			joint->SetZeroOrientation(One);
-			joint->DimQandU(7,6);
-			joint->SetInitialState(qq,vv);  	  
-			joint->ForwardKinematics();  
-		}    
-		else{	     
-			joint= new SphericalJoint;
-			AddJoint(joint);
-			joint->SetBodies(prev,body);
-			body->AddJoint(joint);
-			prev->AddJoint(joint);
-			joint->SetPoints(point_p,point_k);          
-			joint->SetZeroOrientation(One);
-			joint->DimQandU(4,3);
-			joint->SetInitialState(q,qdot);
-			joint->ForwardKinematics();  
-		}
-	}
-	for(int i = 0; i < b; i++)
-	{
-		delete [] xh1[i];
-		delete [] xh2[i];
-	}
-	delete [] xh1;
-	delete [] xh2;
-  
 }
diff --git a/lib/poems/system.h b/lib/poems/system.h
index e5ce27194b..2402e5852f 100644
--- a/lib/poems/system.h
+++ b/lib/poems/system.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: system.h                                                *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -22,6 +22,7 @@
 #include <iostream>
 #include "poemslist.h"
 
+namespace POEMS {
      class Body;
      class Joint;
 
@@ -33,37 +34,37 @@
        double time;
        List<Body> bodies;
        List<Joint> joints;
-  
+
        System();
        ~System();
        void Delete();
-       
+
        int GetNumBodies();
-       
+
 	   int * GetMappings();
 
        void AddBody(Body* body);
-       
+
        void AddJoint(Joint* joint);
-       
+
        void SetTime(double t);
-       
+
        double GetTime();
-       
+
        void ComputeForces();
-       
+
        bool ReadIn(std::istream& in);
-       
+
        void WriteOut(std::ostream& out);
-       
+
        void ClearBodyIDs();
-       
-       void ClearJointIDs();              
+
+       void ClearJointIDs();
 
        void Create_System_LAMMPS(int numbodies, double *mass,double **inertia, double ** xcm, double ** xjoint,double **vh1,double **omega,double **ex_space, double **ey_space, double **ez_space, int b, int * mapping, int count);
-       
+
        void Create_DegenerateSystem(int& nfree, int*freelist, double *&masstotal, double **&inertia, double **&xcm, double **&vcm, double **&omega, double **&ex_space, double **&ey_space, double **&ez_space);
 
 };
-
+}
 #endif
diff --git a/lib/poems/vect3.cpp b/lib/poems/vect3.cpp
index 7ce3230238..66c2f902d5 100644
--- a/lib/poems/vect3.cpp
+++ b/lib/poems/vect3.cpp
@@ -21,6 +21,8 @@
 #include <iostream>
 
 using namespace std;
+using namespace POEMS;
+
 
 Vect3::Vect3(){
   numrows = 3; numcols = 1;
diff --git a/lib/poems/vect3.h b/lib/poems/vect3.h
index a28832db6c..6b0efc371a 100644
--- a/lib/poems/vect3.h
+++ b/lib/poems/vect3.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: vect3.h                                              *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -23,6 +23,7 @@
 #include "virtualcolmatrix.h"
 #include "virtualmatrix.h"
 
+namespace POEMS {
 class Matrix;
 class Mat3x3;
 class Mat6x6;
@@ -82,7 +83,6 @@ public:
   friend void FastMult(Mat3x3& A, ColMatrix& B, Vect3& C);
   friend void FastAssign(ColMatrix&A, Vect3& C);
   friend void FastMult(Mat3x3& A, Vect3& B, ColMatrix& C);
-  
 };
-
+}
 #endif
diff --git a/lib/poems/vect4.cpp b/lib/poems/vect4.cpp
index b045998017..8e903d57bd 100644
--- a/lib/poems/vect4.cpp
+++ b/lib/poems/vect4.cpp
@@ -21,6 +21,8 @@
 #include <iostream>
 
 using namespace std;
+using namespace POEMS;
+
 
 Vect4::Vect4(){
   numrows = 4; numcols = 1;
diff --git a/lib/poems/vect4.h b/lib/poems/vect4.h
index 0b28994043..754706f10a 100644
--- a/lib/poems/vect4.h
+++ b/lib/poems/vect4.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: vect4.h                                                 *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -23,6 +23,7 @@
 #include "virtualcolmatrix.h"
 #include "virtualmatrix.h"
 
+namespace POEMS {
 class Matrix;
 class Mat4x4;
 
@@ -41,7 +42,7 @@ public:
   void BasicSet_1int(int i, double value);
   void BasicIncrement_1int(int i, double value);
 
-  
+
   void Const(double value);
   MatrixType GetType() const;
   std::ostream& WriteData(std::ostream& c) const;
@@ -69,5 +70,5 @@ public:
   friend void FastAdd(Vect4& A, Vect4& B, Vect4& C);
   friend void FastSubt(Vect4& A, Vect4& B, Vect4& C);
 };
-
+}
 #endif
diff --git a/lib/poems/vect6.cpp b/lib/poems/vect6.cpp
index 5baadafc34..5aabe520e1 100644
--- a/lib/poems/vect6.cpp
+++ b/lib/poems/vect6.cpp
@@ -21,6 +21,8 @@
 #include <iostream>
 
 using namespace std;
+using namespace POEMS;
+
 
 Vect6::Vect6(){
   numrows = 6; numcols = 1;
diff --git a/lib/poems/vect6.h b/lib/poems/vect6.h
index 8047c1bbf8..5def4c6b1b 100644
--- a/lib/poems/vect6.h
+++ b/lib/poems/vect6.h
@@ -23,6 +23,7 @@
 #include "virtualcolmatrix.h"
 #include "virtualmatrix.h"
 
+namespace POEMS {
 class Matrix;
 class Mat6x6;
 class ColMatrix;
@@ -69,5 +70,5 @@ public:
 
   friend void OnPopulateSVect(Vect3& angular, Vect3& linear, Vect6& sV);
 };
-
+}
 #endif
diff --git a/lib/poems/virtualcolmatrix.cpp b/lib/poems/virtualcolmatrix.cpp
index 3a6c6e22cd..fa430b81f7 100644
--- a/lib/poems/virtualcolmatrix.cpp
+++ b/lib/poems/virtualcolmatrix.cpp
@@ -20,6 +20,8 @@
 #include <cstdlib>
 
 using namespace std;
+using namespace POEMS;
+
 
 VirtualColMatrix::VirtualColMatrix(){
   numcols = 1;
diff --git a/lib/poems/virtualcolmatrix.h b/lib/poems/virtualcolmatrix.h
index 1548794ca0..040fce051e 100644
--- a/lib/poems/virtualcolmatrix.h
+++ b/lib/poems/virtualcolmatrix.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: virtualcolmatrix.h                                      *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -21,25 +21,25 @@
 
 #include "virtualmatrix.h"
 
-
+namespace POEMS {
 class VirtualColMatrix : public VirtualMatrix  {
-public: 
-	VirtualColMatrix();
-	~VirtualColMatrix();
-	double& operator_2int (int i, int j); // array access
-	double Get_2int (int i, int j) const;
-	void Set_2int (int i, int j, double value);
-	double BasicGet_2int(int i, int j) const;
-	void BasicSet_2int(int i, int j, double value);
-	void BasicIncrement_2int(int i, int j, double value);
+public:
+        VirtualColMatrix();
+        ~VirtualColMatrix();
+        double& operator_2int (int i, int j); // array access
+        double Get_2int (int i, int j) const;
+        void Set_2int (int i, int j, double value);
+        double BasicGet_2int(int i, int j) const;
+        void BasicSet_2int(int i, int j, double value);
+        void BasicIncrement_2int(int i, int j, double value);
 
-	virtual double& operator_1int (int i) = 0; // array access
-	virtual double Get_1int(int i) const = 0;
-	virtual void Set_1int(int i, double value) = 0;
-	virtual double BasicGet_1int(int i) const = 0;
-	virtual void BasicSet_1int(int i, double value) = 0;
-	virtual void BasicIncrement_1int(int i, double value) = 0;
+        virtual double& operator_1int (int i) = 0; // array access
+        virtual double Get_1int(int i) const = 0;
+        virtual void Set_1int(int i, double value) = 0;
+        virtual double BasicGet_1int(int i) const = 0;
+        virtual void BasicSet_1int(int i, double value) = 0;
+        virtual void BasicIncrement_1int(int i, double value) = 0;
 
 };
-
+}
 #endif
diff --git a/lib/poems/virtualmatrix.cpp b/lib/poems/virtualmatrix.cpp
index 19d5946961..bfffeb3d74 100644
--- a/lib/poems/virtualmatrix.cpp
+++ b/lib/poems/virtualmatrix.cpp
@@ -21,6 +21,8 @@
 #include <cstdlib>
 
 using namespace std;
+using namespace POEMS;
+
 
 VirtualMatrix::VirtualMatrix(){
   numrows = numcols = 0;
@@ -140,14 +142,14 @@ istream& VirtualMatrix::ReadData(istream& c){
 // operators and functions
 //
 
-ostream& operator<< (ostream& c, const VirtualMatrix& A){  //output
+ostream& POEMS::operator<< (ostream& c, const VirtualMatrix& A){  //output
   c << A.GetType() << ' ';
   A.WriteData(c);
   c << endl;
   return c;
 }
 
-istream& operator>> (istream& c, VirtualMatrix& A){  //input
+istream& POEMS::operator>> (istream& c, VirtualMatrix& A){  //input
   VirtualMatrix* vm;
   int matrixtype;
   c >> matrixtype;
diff --git a/lib/poems/virtualmatrix.h b/lib/poems/virtualmatrix.h
index a27c7de047..706b943d66 100644
--- a/lib/poems/virtualmatrix.h
+++ b/lib/poems/virtualmatrix.h
@@ -20,6 +20,7 @@
 #define VIRTUALMATRIX_H
 #include <iostream>
 
+namespace POEMS {
 enum MatrixType {
 	MATRIX = 0,
 	COLMATRIX = 1,
@@ -83,5 +84,5 @@ protected:
 // overloaded operators
 std::ostream& operator<< (std::ostream& c, const VirtualMatrix& A); // output
 std::istream& operator>> (std::istream& c, VirtualMatrix& A); // input
-
+}
 #endif
diff --git a/lib/poems/virtualrowmatrix.cpp b/lib/poems/virtualrowmatrix.cpp
index 1a12cfbfd9..740c747407 100644
--- a/lib/poems/virtualrowmatrix.cpp
+++ b/lib/poems/virtualrowmatrix.cpp
@@ -21,6 +21,8 @@
 #include <cstdlib>
 
 using namespace std;
+using namespace POEMS;
+
 
 VirtualRowMatrix::VirtualRowMatrix(){
   numrows = 1;
diff --git a/lib/poems/virtualrowmatrix.h b/lib/poems/virtualrowmatrix.h
index 68b39f137d..0a3c877f64 100644
--- a/lib/poems/virtualrowmatrix.h
+++ b/lib/poems/virtualrowmatrix.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: virtualrowmatrix.h                                      *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -21,8 +21,9 @@
 
 #include "virtualmatrix.h"
 
+namespace POEMS {
 class VirtualRowMatrix : public VirtualMatrix  {
-public: 
+public:
   VirtualRowMatrix();
   ~VirtualRowMatrix();
   double& operator_2int (int i, int j); // array access
@@ -31,7 +32,7 @@ public:
   double BasicGet_2int(int i, int j) const;
   void BasicSet_2int(int i, int j, double value);
   void BasicIncrement_2int(int i, int j, double value);
-  
+
   virtual double& operator_1int (int i) = 0; // array access
   virtual double Get_1int(int i) const = 0;
   virtual void Set_1int(int i, double value) = 0;
@@ -39,5 +40,5 @@ public:
   virtual void BasicSet_1int(int i, double value) = 0;
   virtual void BasicIncrement_1int(int i, double value) = 0;
 };
-
+}
 #endif
diff --git a/lib/poems/workspace.cpp b/lib/poems/workspace.cpp
index 29a1c95832..03f18a7895 100644
--- a/lib/poems/workspace.cpp
+++ b/lib/poems/workspace.cpp
@@ -38,6 +38,8 @@
 
 
 using namespace std;
+using namespace POEMS;
+
 
 void Workspace::allocateNewSystem() {
   currentIndex++;
diff --git a/lib/poems/workspace.h b/lib/poems/workspace.h
index 6213815d81..2510b2fc3a 100644
--- a/lib/poems/workspace.h
+++ b/lib/poems/workspace.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: workspace.h                                             *
- *      AUTHORS: See Author List                                           * 
+ *      AUTHORS: See Author List                                           *
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           * 
+ *                     110 8th St. Troy NY 12180                           *
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -19,61 +19,62 @@
 #ifndef WORKSPACE_H
 #define WORKSPACE_H
 
+namespace POEMS {
 class System;
 class Solver;
 
 struct SysData{
-	System * system;
-	int solver;
-	int integrator;
+        System * system;
+        int solver;
+        int integrator;
 };
 
 class Workspace {
-	SysData * system; // the multibody systems data
-	int currentIndex;
-	int maxAlloc;
-	
+        SysData * system; // the multibody systems data
+        int currentIndex;
+        int maxAlloc;
+
 public:
      Workspace();
      ~Workspace();
-     
+
      double Thalf;
      double Tfull;
      double ConFac;
      double KE_val;
-	  int FirstTime;
-     
+          int FirstTime;
+
      bool LoadFile(char* filename);
-     
+
      bool SaveFile(char* filename, int index = -1);
 
      System* GetSystem(int index = -1);
-     
-     void AddSolver(Solver* s, int index = -1);        
-    
 
-     void LobattoOne(double **&xcm, double **&vcm,double **&omega,double **&torque, double **&fcm, double **&ex_space, double **&ey_space, double **&ez_space);	
-     
-     void LobattoTwo(double **&vcm,double **&omega,double **&torque, double **&fcm);	 
-     
- 
+     void AddSolver(Solver* s, int index = -1);
+
+
+     void LobattoOne(double **&xcm, double **&vcm,double **&omega,double **&torque, double **&fcm, double **&ex_space, double **&ey_space, double **&ez_space);
+
+     void LobattoTwo(double **&vcm,double **&omega,double **&torque, double **&fcm);
+
+
      bool MakeSystem(int& nbody, double *&masstotal, double **&inertia, double **&xcm, double **&vcm, double **&omega, double **&ex_space, double **&ey_space, double **&ez_space, int &njoint, int **&jointbody, double **&xjoint, int& nfree, int*freelist, double dthalf, double dtv, double tempcon, double KE);
-     																																							
-	  
-	  bool SaveSystem(int& nbody, double *&masstotal, double **&inertia, double **&xcm, double **&xjoint, double **&vcm, double **&omega, double **&ex_space, double **&ey_space, double **&ez_space, double **&acm, double **&alpha, double **&torque, double **&fcm, int **&jointbody, int &njoint);
-	  																		
-	 bool MakeDegenerateSystem(int& nfree, int*freelist, double *&masstotal, double **&inertia, double **&xcm, double **&vcm, double **&omega, double **&ex_space, double **&ey_space, double **&ez_space);
+
+
+          bool SaveSystem(int& nbody, double *&masstotal, double **&inertia, double **&xcm, double **&xjoint, double **&vcm, double **&omega, double **&ex_space, double **&ey_space, double **&ez_space, double **&acm, double **&alpha, double **&torque, double **&fcm, int **&jointbody, int &njoint);
+
+         bool MakeDegenerateSystem(int& nfree, int*freelist, double *&masstotal, double **&inertia, double **&xcm, double **&vcm, double **&omega, double **&ex_space, double **&ey_space, double **&ez_space);
      int getNumberOfSystems();
-     
+
      void SetLammpsValues(double dtv, double dthalf, double tempcon);
      void SetKE(int temp, double SysKE);
-	  
-	  void RKStep(double **&xcm, double **&vcm,double **&omega,double **&torque, double **&fcm, double **&ex_space, double **&ey_space, double **&ez_space);	
-	  
-	  void WriteFile(char* filename);
+
+          void RKStep(double **&xcm, double **&vcm,double **&omega,double **&torque, double **&fcm, double **&ex_space, double **&ey_space, double **&ez_space);
+
+          void WriteFile(char* filename);
 
 private:
-	void allocateNewSystem(); //helper function to handle vector resizing and such for the array of system pointers
+        void allocateNewSystem(); //helper function to handle vector resizing and such for the array of system pointers
 };
-
+}
 #endif
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index 6d943a79db..21c12f700b 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -20,7 +20,6 @@
 #include "fix_poems.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstring>
 #include <cstdlib>
 #include "workspace.h"
@@ -30,7 +29,6 @@
 #include "respa.h"
 #include "modify.h"
 #include "force.h"
-#include "output.h"
 #include "group.h"
 #include "comm.h"
 #include "citeme.h"
@@ -265,7 +263,7 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) :
 
   // create POEMS instance
 
-  poems = new Workspace;
+  poems = new POEMS::Workspace;
 
   // compute per body forces and torques inside final_integrate() by default
 
diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h
index 7b2c77a1bd..87f9557ac0 100644
--- a/src/POEMS/fix_poems.h
+++ b/src/POEMS/fix_poems.h
@@ -22,6 +22,7 @@ FixStyle(poems,FixPOEMS)
 
 #include "fix.h"
 
+namespace POEMS { class Workspace; }
 namespace LAMMPS_NS {
 
 class FixPOEMS : public Fix  {
@@ -94,7 +95,7 @@ class FixPOEMS : public Fix  {
 
   // POEMS object
 
-  class Workspace *poems;
+  POEMS::Workspace *poems;
 
   // internal class functions
 

From fa15bf5edd552cafcfb5cfd28edc2ad327015921 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Jul 2019 00:25:33 -0400
Subject: [PATCH 408/760] recover compilation of USER-COLVARS package

---
 src/USER-COLVARS/colvarproxy_lammps.h | 10 ++++++++--
 1 file changed, 8 insertions(+), 2 deletions(-)

diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h
index c3d9dbb35f..3243a14fbd 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.h
+++ b/src/USER-COLVARS/colvarproxy_lammps.h
@@ -38,6 +38,12 @@ inline std::ostream & operator<< (std::ostream &out, const commdata &cd)
   return out;
 }
 
+// forward declarations
+namespace LAMMPS_NS {
+  class LAMMPS;
+  class RanPark;
+}
+
 /// \brief Communication between colvars and LAMMPS
 /// (implementation of \link colvarproxy \endlink)
 class colvarproxy_lammps : public colvarproxy {
@@ -46,8 +52,8 @@ class colvarproxy_lammps : public colvarproxy {
  protected:
 
   // pointers to LAMMPS class instances
-  class LAMMPS_NS::LAMMPS *_lmp;
-  class LAMMPS_NS::RanPark *_random;
+  LAMMPS_NS::LAMMPS *_lmp;
+  LAMMPS_NS::RanPark *_random;
 
   // state of LAMMPS properties
   double t_target, my_timestep, my_boltzmann, my_angstrom;

From 49f27573a7b1e2efade8be7ef7a7d9c101ab7c5c Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Wed, 3 Jul 2019 23:44:33 -0500
Subject: [PATCH 409/760] Fixed a bug in lj96 involving missing the special_lj
 factor

---
 lib/gpu/lal_lj96.cu | 1 +
 1 file changed, 1 insertion(+)

diff --git a/lib/gpu/lal_lj96.cu b/lib/gpu/lal_lj96.cu
index 3bb7750022..8dd63ef920 100644
--- a/lib/gpu/lal_lj96.cu
+++ b/lib/gpu/lal_lj96.cu
@@ -174,6 +174,7 @@ __kernel void k_lj96_fast(const __global numtyp4 *restrict x_,
         numtyp r6inv = r2inv*r2inv*r2inv;
         numtyp r3inv = ucl_sqrt(r6inv);
         numtyp force = r2inv*r6inv*(lj1[mtype].x*r3inv-lj1[mtype].y);
+        force*=factor_lj;
 
         f.x+=delx*force;
         f.y+=dely*force;

From 732bd937e0416d46be708778bd234cd3e0c9ba97 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Jul 2019 01:16:56 -0400
Subject: [PATCH 410/760] clean up includes in USER-COLVARS package

---
 src/USER-COLVARS/colvarproxy_lammps.cpp | 13 +-------
 src/USER-COLVARS/colvarproxy_lammps.h   | 41 ++++++++-----------------
 src/USER-COLVARS/fix_colvars.cpp        | 25 ++++++++++++---
 src/USER-COLVARS/fix_colvars.h          |  5 ++-
 src/USER-COLVARS/group_ndx.cpp          |  3 +-
 src/USER-COLVARS/ndx_group.cpp          |  4 +--
 6 files changed, 37 insertions(+), 54 deletions(-)

diff --git a/src/USER-COLVARS/colvarproxy_lammps.cpp b/src/USER-COLVARS/colvarproxy_lammps.cpp
index 685c698ab6..2c43a3fb26 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.cpp
+++ b/src/USER-COLVARS/colvarproxy_lammps.cpp
@@ -10,30 +10,19 @@
 
 #include "colvarproxy_lammps.h"
 #include <mpi.h>
-#include <sys/types.h>
 #include <sys/stat.h>
-#include <unistd.h>
-
 #include <cerrno>
-#include <cstdio>
 #include <cstring>
-
 #include <iostream>
-#include <sstream>
+#include <memory>
 #include <string>
 
 #include "lammps.h"
-#include "atom.h"
 #include "error.h"
 #include "output.h"
 #include "random_park.h"
 
-#include "fix_colvars.h"
-
 #include "colvarmodule.h"
-#include "colvar.h"
-#include "colvarbias.h"
-#include "colvaratoms.h"
 #include "colvarproxy.h"
 
 #define HASH_FAIL  -1
diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h
index 3243a14fbd..8ed03309a3 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.h
+++ b/src/USER-COLVARS/colvarproxy_lammps.h
@@ -10,39 +10,22 @@
 #ifndef COLVARPROXY_LAMMPS_H
 #define COLVARPROXY_LAMMPS_H
 
-#include "colvarproxy_lammps_version.h"
+#include "colvarproxy_lammps_version.h"  // IWYU pragma: export
+
+#include <mpi.h>
+#include <cstddef>
+#include <string>
+#include <vector>
 
 #include "colvarmodule.h"
 #include "colvarproxy.h"
-#include "colvarvalue.h"
+#include "colvartypes.h"
 
-#include "lammps.h"
-#include "domain.h"
-#include "force.h"
-#include "update.h"
-
-#include <string>
-#include <vector>
-#include <iostream>
-
-/* struct for packed data communication of coordinates and forces. */
-struct commdata {
-  int tag,type;
-  double x,y,z,m,q;
-};
-
-inline std::ostream & operator<< (std::ostream &out, const commdata &cd)
-{
-  out << " (" << cd.tag << "/" << cd.type << ": "
-      << cd.x << ", " << cd.y << ", " << cd.z << ") ";
-  return out;
-}
-
-// forward declarations
-namespace LAMMPS_NS {
-  class LAMMPS;
-  class RanPark;
-}
+#include "random_park.h"
+#include "lammps.h"  // IWYU pragma: keep
+#include "domain.h"  // IWYU pragma: keep
+#include "force.h"   // IWYU pragma: keep
+#include "update.h"  // IWYU pragma: keep
 
 /// \brief Communication between colvars and LAMMPS
 /// (implementation of \link colvarproxy \endlink)
diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp
index 9331fe7abb..4a57e59fbd 100644
--- a/src/USER-COLVARS/fix_colvars.cpp
+++ b/src/USER-COLVARS/fix_colvars.cpp
@@ -25,26 +25,28 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_colvars.h"
-#include <cmath>
-#include <cstdio>
+#include <mpi.h>
 #include <cstdlib>
 #include <cstring>
-#include <errno.h>
+#include <iostream>
+#include <string>
+#include <vector>
+#include <memory>
 
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "group.h"
+#include "force.h"
 #include "memory.h"
 #include "modify.h"
-#include "random_park.h"
 #include "respa.h"
 #include "universe.h"
 #include "update.h"
 #include "citeme.h"
 
 #include "colvarproxy_lammps.h"
+#include "colvarmodule.h"
 
 static const char colvars_pub[] =
   "fix colvars command:\n\n"
@@ -57,6 +59,19 @@ static const char colvars_pub[] =
   " note =    {doi: 10.1080/00268976.2013.813594}\n"
   "}\n\n";
 
+/* struct for packed data communication of coordinates and forces. */
+struct LAMMPS_NS::commdata {
+  int tag,type;
+  double x,y,z,m,q;
+};
+
+inline std::ostream & operator<< (std::ostream &out, const LAMMPS_NS::commdata &cd)
+{
+  out << " (" << cd.tag << "/" << cd.type << ": "
+      << cd.x << ", " << cd.y << ", " << cd.z << ") ";
+  return out;
+}
+
 /* re-usable integer hash table code with static linkage. */
 
 /** hash table top level data structure */
diff --git a/src/USER-COLVARS/fix_colvars.h b/src/USER-COLVARS/fix_colvars.h
index a0c197fca4..985457e746 100644
--- a/src/USER-COLVARS/fix_colvars.h
+++ b/src/USER-COLVARS/fix_colvars.h
@@ -34,10 +34,9 @@ FixStyle(colvars,FixColvars)
 #define LMP_FIX_COLVARS_H
 
 #include "fix.h"
+#include <mpi.h>
 
-// forward declaration
 class colvarproxy_lammps;
-struct commdata;
 
 namespace LAMMPS_NS {
 
@@ -64,7 +63,7 @@ class FixColvars : public Fix {
   virtual void restart(char *);
 
  protected:
-  class colvarproxy_lammps *proxy; // pointer to the colvars proxy class
+  colvarproxy_lammps *proxy; // pointer to the colvars proxy class
   char *conf_file;     // name of colvars config file
   char *inp_name;      // name/prefix of colvars restart file
   char *out_name;      // prefix string for all output files
diff --git a/src/USER-COLVARS/group_ndx.cpp b/src/USER-COLVARS/group_ndx.cpp
index 7350712c40..1e37e2de9c 100644
--- a/src/USER-COLVARS/group_ndx.cpp
+++ b/src/USER-COLVARS/group_ndx.cpp
@@ -17,12 +17,11 @@
 ------------------------------------------------------------------------- */
 
 #include "group_ndx.h"
-#include <cstdio>
+#include <mpi.h>
 #include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "group.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-COLVARS/ndx_group.cpp b/src/USER-COLVARS/ndx_group.cpp
index 5436ba7b6b..a1369df2fb 100644
--- a/src/USER-COLVARS/ndx_group.cpp
+++ b/src/USER-COLVARS/ndx_group.cpp
@@ -17,14 +17,12 @@
 ------------------------------------------------------------------------- */
 
 #include "ndx_group.h"
-#include <cstdio>
+#include <mpi.h>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "group.h"
-#include "memory.h"
-#include "force.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;

From b4cf4b1ed7d976dba74536659bd59c1887f1f546 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Jul 2019 06:51:52 -0400
Subject: [PATCH 411/760] recover compilation of KOKKOS package

---
 src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
index 7a2fca47a0..27a7a59c2a 100644
--- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
@@ -20,6 +20,7 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
+#include "atom_kokkos.h"
 #include "atom_vec.h"
 #include "comm.h"
 #include "update.h"

From ce6fa0118ab69fd09fa19410f6bbfec3608f0f73 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Jul 2019 07:23:01 -0400
Subject: [PATCH 412/760] continuing to clean up include file lists

---
 src/pair_lj_cut_coul_wolf.cpp        |  7 +------
 src/pair_lj_expand.cpp               |  3 +--
 src/pair_lj_gromacs.cpp              |  5 +----
 src/pair_lj_gromacs_coul_gromacs.cpp |  4 +---
 src/pair_lj_smooth.cpp               |  3 +--
 src/pair_lj_smooth_linear.cpp        |  3 +--
 src/pair_mie_cut.cpp                 |  4 +---
 src/pair_morse.cpp                   |  3 +--
 src/pair_soft.cpp                    |  4 +---
 src/pair_table.cpp                   |  1 +
 src/pair_ufm.cpp                     | 10 +---------
 src/pair_yukawa.cpp                  |  2 +-
 src/pair_zbl.cpp                     | 10 ----------
 src/pair_zero.cpp                    |  4 +---
 src/procmap.cpp                      |  8 +++++---
 src/rcb.cpp                          |  1 -
 src/read_data.cpp                    |  4 ----
 src/read_dump.cpp                    |  8 +-------
 src/read_restart.cpp                 |  2 --
 src/reader.cpp                       |  1 -
 src/reader_xyz.cpp                   |  2 --
 src/region.cpp                       |  1 -
 src/region_block.cpp                 |  1 -
 src/region_cone.cpp                  |  1 -
 src/region_cylinder.cpp              |  1 -
 src/region_intersect.cpp             |  1 -
 src/region_plane.cpp                 |  2 --
 src/region_prism.cpp                 |  2 --
 src/region_sphere.cpp                |  1 -
 src/region_union.cpp                 |  1 -
 src/replicate.cpp                    |  3 +--
 src/rerun.cpp                        |  1 -
 src/reset_ids.cpp                    |  1 +
 src/respa.cpp                        |  4 +---
 src/run.cpp                          |  1 -
 src/set.cpp                          |  4 +---
 src/special.cpp                      |  2 --
 src/thermo.cpp                       |  5 -----
 src/thermo.h                         |  3 ---
 39 files changed, 23 insertions(+), 101 deletions(-)

diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp
index fb641f7d24..00a5832529 100644
--- a/src/pair_lj_cut_coul_wolf.cpp
+++ b/src/pair_lj_cut_coul_wolf.cpp
@@ -16,18 +16,13 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_cut_coul_wolf.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp
index 60593fd01d..a5184bc2f5 100644
--- a/src/pair_lj_expand.cpp
+++ b/src/pair_lj_expand.cpp
@@ -12,9 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_expand.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/pair_lj_gromacs.cpp b/src/pair_lj_gromacs.cpp
index 4796c288d7..baef482ef9 100644
--- a/src/pair_lj_gromacs.cpp
+++ b/src/pair_lj_gromacs.cpp
@@ -16,14 +16,11 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_gromacs.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/pair_lj_gromacs_coul_gromacs.cpp b/src/pair_lj_gromacs_coul_gromacs.cpp
index 45beeb1daf..c62944b6a1 100644
--- a/src/pair_lj_gromacs_coul_gromacs.cpp
+++ b/src/pair_lj_gromacs_coul_gromacs.cpp
@@ -16,10 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_gromacs_coul_gromacs.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_lj_smooth.cpp b/src/pair_lj_smooth.cpp
index d89fee1148..7c7eb51b53 100644
--- a/src/pair_lj_smooth.cpp
+++ b/src/pair_lj_smooth.cpp
@@ -16,9 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_smooth.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp
index 6ed19a452f..a3e4aed2fe 100644
--- a/src/pair_lj_smooth_linear.cpp
+++ b/src/pair_lj_smooth_linear.cpp
@@ -16,9 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_smooth_linear.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp
index d2b0c20cd5..46657687f6 100644
--- a/src/pair_mie_cut.cpp
+++ b/src/pair_mie_cut.cpp
@@ -16,9 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_mie_cut.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
@@ -27,7 +26,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
 #include "memory.h"
diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp
index 47102932db..d088f98bf4 100644
--- a/src/pair_morse.cpp
+++ b/src/pair_morse.cpp
@@ -12,9 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_morse.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp
index f3d7423b04..6f821e684b 100644
--- a/src/pair_soft.cpp
+++ b/src/pair_soft.cpp
@@ -12,14 +12,12 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_soft.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "update.h"
 #include "neigh_list.h"
 #include "math_const.h"
 #include "memory.h"
diff --git a/src/pair_table.cpp b/src/pair_table.cpp
index 63cda78c67..9fcbc3ee9f 100644
--- a/src/pair_table.cpp
+++ b/src/pair_table.cpp
@@ -20,6 +20,7 @@
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
+#include <string>
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp
index 40b72136ff..8cc4d2796f 100644
--- a/src/pair_ufm.cpp
+++ b/src/pair_ufm.cpp
@@ -18,25 +18,17 @@
  ------------------------------------------------------------------------- */
 
 #include "pair_ufm.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp
index 4a2cf23952..e8775c9668 100644
--- a/src/pair_yukawa.cpp
+++ b/src/pair_yukawa.cpp
@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_yukawa.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/pair_zbl.cpp b/src/pair_zbl.cpp
index b01c301785..199e4f0907 100644
--- a/src/pair_zbl.cpp
+++ b/src/pair_zbl.cpp
@@ -17,19 +17,10 @@
 
 #include "pair_zbl.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
@@ -37,7 +28,6 @@
 // "The Stopping and Range of Ions in Matter" volume 1, Pergamon, 1985.
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace PairZBLConstants;
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/pair_zero.cpp b/src/pair_zero.cpp
index 2692710e20..403bd73944 100644
--- a/src/pair_zero.cpp
+++ b/src/pair_zero.cpp
@@ -16,9 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_zero.h"
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/procmap.cpp b/src/procmap.cpp
index 47afb76da9..69585aa453 100644
--- a/src/procmap.cpp
+++ b/src/procmap.cpp
@@ -16,7 +16,12 @@
 ------------------------------------------------------------------------- */
 
 #include "procmap.h"
+#include <mpi.h>
+#include <cmath>
 #include <cstring>
+#include <map>
+#include <string>
+#include <utility>
 #include "universe.h"
 #include "comm.h"
 #include "domain.h"
@@ -24,9 +29,6 @@
 #include "memory.h"
 #include "error.h"
 
-#include <map>
-#include <string>
-
 using namespace LAMMPS_NS;
 
 #define MAXLINE 128
diff --git a/src/rcb.cpp b/src/rcb.cpp
index b19beae3c5..f1a6377046 100644
--- a/src/rcb.cpp
+++ b/src/rcb.cpp
@@ -16,7 +16,6 @@
 #include <cstring>
 #include "irregular.h"
 #include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/read_data.cpp b/src/read_data.cpp
index a50d41b498..dad48110f7 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -16,18 +16,14 @@
 //   before lmptype.h can set flags to insure it is done correctly
 
 #include "read_data.h"
-#include "lmptype.h"
 #include <mpi.h>
-#include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include <cctype>
 #include "atom.h"
 #include "atom_vec.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"
 #include "atom_vec_tri.h"
-#include "force.h"
 #include "molecule.h"
 #include "group.h"
 #include "comm.h"
diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 49f96db680..d83a96f0fa 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -20,24 +20,18 @@
 //   before lmptype.h can set flags to insure it is done correctly
 
 #include "read_dump.h"
-#include "lmptype.h"
 #include <mpi.h>
 #include <cstring>
-#include <cstdlib>
+#include <string>
 #include "reader.h"
 #include "style_reader.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "update.h"
-#include "modify.h"
-#include "fix.h"
-#include "compute.h"
 #include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "irregular.h"
-#include "input.h"
-#include "variable.h"
 #include "error.h"
 #include "memory.h"
 #include "utils.h"
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index 17b313bfa2..3d2e2b6592 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -14,7 +14,6 @@
 #include "read_restart.h"
 #include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include <dirent.h>
 #include "atom.h"
 #include "atom_vec.h"
@@ -23,7 +22,6 @@
 #include "irregular.h"
 #include "update.h"
 #include "modify.h"
-#include "fix.h"
 #include "fix_read_restart.h"
 #include "group.h"
 #include "force.h"
diff --git a/src/reader.cpp b/src/reader.cpp
index a1fe51f662..b2751662e2 100644
--- a/src/reader.cpp
+++ b/src/reader.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "reader.h"
-#include <cstdio>
 #include <cstring>
 #include "error.h"
 
diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp
index fa553dc30f..81aaba77bc 100644
--- a/src/reader_xyz.cpp
+++ b/src/reader_xyz.cpp
@@ -16,9 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include "reader_xyz.h"
-#include <cstring>
 #include <cstdlib>
-#include "atom.h"
 #include "memory.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/region.cpp b/src/region.cpp
index 0c4bec16e0..7a676de1af 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -13,7 +13,6 @@
 
 #include "region.h"
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "update.h"
 #include "domain.h"
diff --git a/src/region_block.cpp b/src/region_block.cpp
index bc52fcd7cf..8ea8b3f202 100644
--- a/src/region_block.cpp
+++ b/src/region_block.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "region_block.h"
-#include <cstdlib>
 #include <cstring>
 #include "force.h"
 #include "domain.h"
diff --git a/src/region_cone.cpp b/src/region_cone.cpp
index 345c9fa8e2..3c7d0a29d8 100644
--- a/src/region_cone.cpp
+++ b/src/region_cone.cpp
@@ -17,7 +17,6 @@
 
 #include "region_cone.h"
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "domain.h"
 #include "error.h"
diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp
index 968453cf37..b2c06270d0 100644
--- a/src/region_cylinder.cpp
+++ b/src/region_cylinder.cpp
@@ -13,7 +13,6 @@
 
 #include "region_cylinder.h"
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "update.h"
 #include "domain.h"
diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp
index c6c11cf35c..fe074a6b4c 100644
--- a/src/region_intersect.cpp
+++ b/src/region_intersect.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "region_intersect.h"
-#include <cstdlib>
 #include <cstring>
 #include "domain.h"
 #include "error.h"
diff --git a/src/region_plane.cpp b/src/region_plane.cpp
index 950c0a4b53..85671357ef 100644
--- a/src/region_plane.cpp
+++ b/src/region_plane.cpp
@@ -13,8 +13,6 @@
 
 #include "region_plane.h"
 #include <cmath>
-#include <cstdlib>
-#include <cstring>
 #include "error.h"
 #include "force.h"
 
diff --git a/src/region_prism.cpp b/src/region_prism.cpp
index 38fc23da21..b6c54c2fb9 100644
--- a/src/region_prism.cpp
+++ b/src/region_prism.cpp
@@ -16,8 +16,6 @@
 ------------------------------------------------------------------------- */
 
 #include "region_prism.h"
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "domain.h"
 #include "force.h"
diff --git a/src/region_sphere.cpp b/src/region_sphere.cpp
index 9c478960e3..bf874ad311 100644
--- a/src/region_sphere.cpp
+++ b/src/region_sphere.cpp
@@ -13,7 +13,6 @@
 
 #include "region_sphere.h"
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "update.h"
 #include "input.h"
diff --git a/src/region_union.cpp b/src/region_union.cpp
index f4e30f5b94..be1fe6eeff 100644
--- a/src/region_union.cpp
+++ b/src/region_union.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "region_union.h"
-#include <cstdlib>
 #include <cstring>
 #include "domain.h"
 #include "error.h"
diff --git a/src/replicate.cpp b/src/replicate.cpp
index 6f8c94238a..1617ab0313 100644
--- a/src/replicate.cpp
+++ b/src/replicate.cpp
@@ -12,11 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include "replicate.h"
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
-#include "atom_vec_hybrid.h"
 #include "force.h"
 #include "domain.h"
 #include "comm.h"
diff --git a/src/rerun.cpp b/src/rerun.cpp
index e75779ccc0..3cd1c53628 100644
--- a/src/rerun.cpp
+++ b/src/rerun.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "rerun.h"
-#include <cstdlib>
 #include <cstring>
 #include "read_dump.h"
 #include "domain.h"
diff --git a/src/reset_ids.cpp b/src/reset_ids.cpp
index b68b7ca797..857738e841 100644
--- a/src/reset_ids.cpp
+++ b/src/reset_ids.cpp
@@ -12,6 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "reset_ids.h"
+#include <mpi.h>
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
diff --git a/src/respa.cpp b/src/respa.cpp
index 867662b3c2..a184756335 100644
--- a/src/respa.cpp
+++ b/src/respa.cpp
@@ -16,13 +16,13 @@
 ------------------------------------------------------------------------- */
 
 #include "respa.h"
-#include <cstdlib>
 #include <cstring>
 #include "neighbor.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
 #include "comm.h"
+#include "fix.h"
 #include "force.h"
 #include "pair.h"
 #include "bond.h"
@@ -33,10 +33,8 @@
 #include "output.h"
 #include "update.h"
 #include "modify.h"
-#include "compute.h"
 #include "fix_respa.h"
 #include "timer.h"
-#include "memory.h"
 #include "error.h"
 #include "utils.h"
 #include "pair_hybrid.h"
diff --git a/src/run.cpp b/src/run.cpp
index 60861ad3b9..2c2f00a7a8 100644
--- a/src/run.cpp
+++ b/src/run.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "run.h"
-#include <cstdlib>
 #include <cstring>
 #include "domain.h"
 #include "update.h"
diff --git a/src/set.cpp b/src/set.cpp
index d34aa7753a..3bf00063c5 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -14,8 +14,8 @@
 #include "set.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
+#include <climits>
 #include "atom.h"
 #include "atom_vec.h"
 #include "atom_vec_ellipsoid.h"
@@ -26,9 +26,7 @@
 #include "region.h"
 #include "group.h"
 #include "comm.h"
-#include "neighbor.h"
 #include "force.h"
-#include "pair.h"
 #include "input.h"
 #include "variable.h"
 #include "random_park.h"
diff --git a/src/special.cpp b/src/special.cpp
index f8661e238c..b64aa96e2b 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -13,7 +13,6 @@
 
 #include "special.h"
 #include <mpi.h>
-#include <cstdio>
 #include "atom.h"
 #include "atom_vec.h"
 #include "force.h"
@@ -23,7 +22,6 @@
 #include "accelerator_kokkos.h"
 #include "atom_masks.h"
 #include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/thermo.cpp b/src/thermo.cpp
index d267ea260c..be725d907b 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -16,10 +16,8 @@
 //   before lmptype.h can set flags to insure it is done correctly
 
 #include "thermo.h"
-#include "lmptype.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "update.h"
@@ -43,11 +41,8 @@
 #include "kspace.h"
 #include "output.h"
 #include "timer.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
-#include "universe.h"
-
 #include "math_const.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/thermo.h b/src/thermo.h
index 8c32f24d3c..f2384e0ac3 100644
--- a/src/thermo.h
+++ b/src/thermo.h
@@ -18,9 +18,6 @@
 
 namespace LAMMPS_NS {
 
-class DumpNetCDF;
-class DumpNetCDFMPIIO;
-
 class Thermo : protected Pointers {
   friend class MinCG;                  // accesses compute_pe
   friend class DumpNetCDF;             // accesses thermo properties

From 2f72b9f1203e6506da83aabfad7d9de6b9d56250 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Sebastian=20H=C3=BCtter?= <sebastian.huetter@ovgu.de>
Date: Thu, 28 Mar 2019 16:13:02 +0100
Subject: [PATCH 413/760] Factor out embedding function, make sure documented
 logic for emb_lin_neg is obeyed

---
 src/USER-MEAMC/meam.h              |  1 +
 src/USER-MEAMC/meam_dens_final.cpp | 37 +++++++-----------------------
 src/USER-MEAMC/meam_funcs.cpp      | 22 ++++++++++++++++++
 src/USER-MEAMC/meam_setup_done.cpp | 22 ++++--------------
 4 files changed, 36 insertions(+), 46 deletions(-)

diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h
index 42fd722e01..7ca849c983 100644
--- a/src/USER-MEAMC/meam.h
+++ b/src/USER-MEAMC/meam.h
@@ -187,6 +187,7 @@ protected:
   double G_gam(const double gamma, const int ibar, int &errorflag) const;
   double dG_gam(const double gamma, const int ibar, double &dG) const;
   static double zbl(const double r, const int z1, const int z2);
+  double embedding(const double A, const double Ec, const double rhobar, double& dF) const;
   static double erose(const double r, const double re, const double alpha, const double Ec, const double repuls, const double attrac, const int form);
 
   static void get_shpfcn(const lattice_t latt, double (&s)[3]);
diff --git a/src/USER-MEAMC/meam_dens_final.cpp b/src/USER-MEAMC/meam_dens_final.cpp
index 2be215c282..b7d191d812 100644
--- a/src/USER-MEAMC/meam_dens_final.cpp
+++ b/src/USER-MEAMC/meam_dens_final.cpp
@@ -10,7 +10,7 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_
   int i, elti;
   int m;
   double rhob, G, dG, Gbar, dGbar, gam, shp[3], Z;
-  double B, denom, rho_bkgd;
+  double denom, rho_bkgd, Fl;
 
   //     Complete the calculation of density
 
@@ -111,35 +111,14 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_
         dgamma3[i] = 0.0;
       }
 
-      B = this->A_meam[elti] * this->Ec_meam[elti][elti];
-
-      if (!iszero(rhob)) {
-        if (this->emb_lin_neg == 1 && rhob <= 0) {
-          frhop[i] = -B;
-        } else {
-          frhop[i] = B * (log(rhob) + 1.0);
+      Fl = embedding(this->A_meam[elti], this->Ec_meam[elti][elti], rhob, frhop[i]);
+      
+      if (eflag_either != 0) {
+        if (eflag_global != 0) {
+          *eng_vdwl = *eng_vdwl + Fl;
         }
-        if (eflag_either != 0) {
-          if (eflag_global != 0) {
-            if (this->emb_lin_neg == 1 && rhob <= 0) {
-              *eng_vdwl = *eng_vdwl - B * rhob;
-            } else {
-              *eng_vdwl = *eng_vdwl + B * rhob * log(rhob);
-            }
-          }
-          if (eflag_atom != 0) {
-            if (this->emb_lin_neg == 1 && rhob <= 0) {
-              eatom[i] = eatom[i] - B * rhob;
-            } else {
-              eatom[i] = eatom[i] + B * rhob * log(rhob);
-            }
-          }
-        }
-      } else {
-        if (this->emb_lin_neg == 1) {
-          frhop[i] = -B;
-        } else {
-          frhop[i] = B;
+        if (eflag_atom != 0) {
+          eatom[i] = eatom[i] + Fl;
         }
       }
     }
diff --git a/src/USER-MEAMC/meam_funcs.cpp b/src/USER-MEAMC/meam_funcs.cpp
index 1d47dcc1f6..50cabd101c 100644
--- a/src/USER-MEAMC/meam_funcs.cpp
+++ b/src/USER-MEAMC/meam_funcs.cpp
@@ -143,6 +143,28 @@ MEAM::zbl(const double r, const int z1, const int z2)
   return result;
 }
 
+//-----------------------------------------------------------------------------
+// Compute embedding function F(rhobar) and derivative F'(rhobar), eqn I.5
+//
+double
+MEAM::embedding(const double A, const double Ec, const double rhobar, double& dF) const
+{
+  const double AEc = A * Ec;
+
+  if (rhobar > 0.0) {
+      dF = AEc * (1.0 + log(rhobar));
+      return AEc * rhobar * log(rhobar);
+  } else {
+    if (this->emb_lin_neg == 0) {
+      dF = 0.0;
+      return 0.0;
+    } else {
+      dF = - AEc;
+      return - AEc * rhobar;
+    }
+  }
+}
+
 //-----------------------------------------------------------------------------
 // Compute Rose energy function, I.16
 //
diff --git a/src/USER-MEAMC/meam_setup_done.cpp b/src/USER-MEAMC/meam_setup_done.cpp
index e18a391378..3cd9510cf3 100644
--- a/src/USER-MEAMC/meam_setup_done.cpp
+++ b/src/USER-MEAMC/meam_setup_done.cpp
@@ -319,7 +319,7 @@ MEAM::phi_meam(double r, int a, int b)
   double t11av, t21av, t31av, t12av, t22av, t32av;
   double G1, G2, s1[3], s2[3], rho0_1, rho0_2;
   double Gam1, Gam2, Z1, Z2;
-  double rhobar1, rhobar2, F1, F2;
+  double rhobar1, rhobar2, F1, F2, dF;
   double rho01, rho11, rho21, rho31;
   double rho02, rho12, rho22, rho32;
   double scalfac, phiaa, phibb;
@@ -447,22 +447,10 @@ MEAM::phi_meam(double r, int a, int b)
   }
 
   // compute embedding functions, eqn I.5
-  if (iszero(rhobar1))
-    F1 = 0.0;
-  else {
-    if (this->emb_lin_neg == 1 && rhobar1 <= 0)
-      F1 = -this->A_meam[a] * this->Ec_meam[a][a] * rhobar1;
-    else
-      F1 = this->A_meam[a] * this->Ec_meam[a][a] * rhobar1 * log(rhobar1);
-  }
-  if (iszero(rhobar2))
-    F2 = 0.0;
-  else {
-    if (this->emb_lin_neg == 1 && rhobar2 <= 0)
-      F2 = -this->A_meam[b] * this->Ec_meam[b][b] * rhobar2;
-    else
-      F2 = this->A_meam[b] * this->Ec_meam[b][b] * rhobar2 * log(rhobar2);
-  }
+
+  F1 = embedding(this->A_meam[a], this->Ec_meam[a][a], rhobar1, dF);
+  F2 = embedding(this->A_meam[b], this->Ec_meam[b][b], rhobar2, dF);
+  
 
   // compute Rose function, I.16
   Eu = erose(r, this->re_meam[a][b], this->alpha_meam[a][b], this->Ec_meam[a][b], this->repuls_meam[a][b],

From 8dcb42d49c738f96d5feb3b8f3e559e114886183 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Sebastian=20H=C3=BCtter?= <sebastian.huetter@ovgu.de>
Date: Thu, 28 Mar 2019 16:19:29 +0100
Subject: [PATCH 414/760] Check MEAM parameters for t0=1.0, mention this fact
 in documentation

---
 doc/src/pair_meamc.txt        | 3 ++-
 src/USER-MEAMC/pair_meamc.cpp | 3 +++
 2 files changed, 5 insertions(+), 1 deletion(-)

diff --git a/doc/src/pair_meamc.txt b/doc/src/pair_meamc.txt
index 80f69b1a46..7c42e9d2f2 100644
--- a/doc/src/pair_meamc.txt
+++ b/doc/src/pair_meamc.txt
@@ -147,7 +147,8 @@ asub     = "A" parameter for MEAM (see e.g. "(Baskes)"_#Baskes) :pre
 
 The alpha, b0, b1, b2, b3, t0, t1, t2, t3 parameters correspond to the
 standard MEAM parameters in the literature "(Baskes)"_#Baskes (the b
-parameters are the standard beta parameters).  The rozero parameter is
+parameters are the standard beta parameters). Note that only parameters
+normalized to t0 = 1.0 are supported.  The rozero parameter is
 an element-dependent density scaling that weights the reference
 background density (see e.g. equation 4.5 in "(Gullet)"_#Gullet) and
 is typically 1.0 for single-element systems.  The ibar parameter
diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp
index a70fb77aae..7c96fadb44 100644
--- a/src/USER-MEAMC/pair_meamc.cpp
+++ b/src/USER-MEAMC/pair_meamc.cpp
@@ -460,6 +460,9 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
     rozero[i] = atof(words[17]);
     ibar[i] = atoi(words[18]);
 
+    if (!iszero(t0[i]-1.0))
+      error->all(FLERR,"Unsupported parameter in MEAM potential file");
+
     nset++;
   }
 

From 0d4bb8618325021a263f8705b3a8dcd4a443eee2 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Sebastian=20H=C3=BCtter?= <sebastian.huetter@ovgu.de>
Date: Wed, 10 Apr 2019 17:12:19 +0200
Subject: [PATCH 415/760] MEAM/C: code commenting

---
 src/USER-MEAMC/meam.h | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h
index 7ca849c983..ff9027dfb3 100644
--- a/src/USER-MEAMC/meam.h
+++ b/src/USER-MEAMC/meam.h
@@ -93,8 +93,9 @@ private:
   int augt1, ialloy, mix_ref_t, erose_form;
   int emb_lin_neg, bkgd_dyn;
   double gsmooth_factor;
-  int vind2D[3][3], vind3D[3][3][3];
-  int v2D[6], v3D[10];
+
+  int vind2D[3][3], vind3D[3][3][3];                  // x-y-z to Voigt-like index
+  int v2D[6], v3D[10];                                // multiplicity of Voigt index (i.e. [1] -> xy+yx = 2
 
   int nr, nrar;
   double dr, rdrar;
@@ -121,6 +122,7 @@ protected:
     else if (xi <= 0.0)
       return 0.0;
     else {
+      // ( 1.d0 - (1.d0 - xi)**4 )**2, but with better codegen
       a = 1.0 - xi;
       a *= a; a *= a;
       a = 1.0 - a;

From 7efb42f0d3926b5e25c29239f1422e8a1a632673 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Sebastian=20H=C3=BCtter?= <sebastian.huetter@ovgu.de>
Date: Mon, 13 May 2019 10:43:21 +0200
Subject: [PATCH 416/760] MEAM/C: code optimization for faster codegen

---
 src/USER-MEAMC/meam_dens_final.cpp |   2 +-
 src/USER-MEAMC/meam_dens_init.cpp  | 166 ++++++++++++++---------------
 src/USER-MEAMC/meam_funcs.cpp      |   7 +-
 src/USER-MEAMC/meam_setup_done.cpp |   2 +-
 4 files changed, 89 insertions(+), 88 deletions(-)

diff --git a/src/USER-MEAMC/meam_dens_final.cpp b/src/USER-MEAMC/meam_dens_final.cpp
index b7d191d812..c55b1b45c4 100644
--- a/src/USER-MEAMC/meam_dens_final.cpp
+++ b/src/USER-MEAMC/meam_dens_final.cpp
@@ -112,7 +112,7 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_
       }
 
       Fl = embedding(this->A_meam[elti], this->Ec_meam[elti][elti], rhob, frhop[i]);
-      
+
       if (eflag_either != 0) {
         if (eflag_global != 0) {
           *eng_vdwl = *eng_vdwl + Fl;
diff --git a/src/USER-MEAMC/meam_dens_init.cpp b/src/USER-MEAMC/meam_dens_init.cpp
index 0aa71125c8..3bb9328142 100644
--- a/src/USER-MEAMC/meam_dens_init.cpp
+++ b/src/USER-MEAMC/meam_dens_init.cpp
@@ -127,23 +127,80 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
     delyij = yjtmp - yitmp;
     delzij = zjtmp - zitmp;
     rij2 = delxij * delxij + delyij * delyij + delzij * delzij;
-    rij = sqrt(rij2);
+
+    if (rij2 > this->cutforcesq) {
+      dscrfcn[jn] = 0.0;
+      scrfcn[jn] = 0.0;
+      fcpair[jn] = 0.0;
+      continue;
+    }
 
     const double rbound = this->ebound_meam[elti][eltj] * rij2;
-    if (rij > this->rc_meam) {
-      fcij = 0.0;
-      dfcij = 0.0;
-      sij = 0.0;
-    } else {
-      rnorm = (this->rc_meam - rij) * drinv;
-      sij = 1.0;
+    rij = sqrt(rij2);
+    rnorm = (this->cutforce - rij) * drinv;
+    sij = 1.0;
 
-      //     if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse
+    //     if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse
+    for (kn = 0; kn < numneigh_full; kn++) {
+      k = firstneigh_full[kn];
+      if (k == j) continue;
+      eltk = fmap[type[k]];
+      if (eltk < 0) continue;
+
+      xktmp = x[k][0];
+      yktmp = x[k][1];
+      zktmp = x[k][2];
+
+      delxjk = xktmp - xjtmp;
+      delyjk = yktmp - yjtmp;
+      delzjk = zktmp - zjtmp;
+      rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;
+      if (rjk2 > rbound) continue;
+
+      delxik = xktmp - xitmp;
+      delyik = yktmp - yitmp;
+      delzik = zktmp - zitmp;
+      rik2 = delxik * delxik + delyik * delyik + delzik * delzik;
+      if (rik2 > rbound) continue;
+
+      xik = rik2 / rij2;
+      xjk = rjk2 / rij2;
+      a = 1 - (xik - xjk) * (xik - xjk);
+      //     if a < 0, then ellipse equation doesn't describe this case and
+      //     atom k can't possibly screen i-j
+      if (a <= 0.0) continue;
+
+      cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
+      Cmax = this->Cmax_meam[elti][eltj][eltk];
+      Cmin = this->Cmin_meam[elti][eltj][eltk];
+      if (cikj >= Cmax) continue;
+      //     note that cikj may be slightly negative (within numerical
+      //     tolerance) if atoms are colinear, so don't reject that case here
+      //     (other negative cikj cases were handled by the test on "a" above)
+      else if (cikj <= Cmin) {
+        sij = 0.0;
+        break;
+      } else {
+        delc = Cmax - Cmin;
+        cikj = (cikj - Cmin) / delc;
+        sikj = fcut(cikj);
+      }
+      sij *= sikj;
+    }
+
+    fc = dfcut(rnorm, dfc);
+    fcij = fc;
+    dfcij = dfc * drinv;
+
+    //     Now compute derivatives
+    dscrfcn[jn] = 0.0;
+    sfcij = sij * fcij;
+    if (!iszero(sfcij) && !iszero(sfcij - 1.0)) {
       for (kn = 0; kn < numneigh_full; kn++) {
         k = firstneigh_full[kn];
+        if (k == j) continue;
         eltk = fmap[type[k]];
         if (eltk < 0) continue;
-        if (k == j) continue;
 
         delxjk = x[k][0] - xjtmp;
         delyjk = x[k][1] - yjtmp;
@@ -167,86 +224,29 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
         cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
         Cmax = this->Cmax_meam[elti][eltj][eltk];
         Cmin = this->Cmin_meam[elti][eltj][eltk];
-        if (cikj >= Cmax) continue;
-        //     note that cikj may be slightly negative (within numerical
-        //     tolerance) if atoms are colinear, so don't reject that case here
-        //     (other negative cikj cases were handled by the test on "a" above)
-        else if (cikj <= Cmin) {
-          sij = 0.0;
-          break;
+        if (cikj >= Cmax) {
+          continue;
+          //     Note that cikj may be slightly negative (within numerical
+          //     tolerance) if atoms are colinear, so don't reject that case
+          //     here
+          //     (other negative cikj cases were handled by the test on "a"
+          //     above)
+          //     Note that we never have 0<cikj<Cmin here, else sij=0
+          //     (rejected above)
         } else {
           delc = Cmax - Cmin;
           cikj = (cikj - Cmin) / delc;
-          sikj = fcut(cikj);
+          sikj = dfcut(cikj, dfikj);
+          coef1 = dfikj / (delc * sikj);
+          dCikj = dCfunc(rij2, rik2, rjk2);
+          dscrfcn[jn] = dscrfcn[jn] + coef1 * dCikj;
         }
-        sij *= sikj;
       }
-
-      fc = dfcut(rnorm, dfc);
-      fcij = fc;
-      dfcij = dfc * drinv;
+      coef1 = sfcij;
+      coef2 = sij * dfcij / rij;
+      dscrfcn[jn] = dscrfcn[jn] * coef1 - coef2;
     }
 
-    //     Now compute derivatives
-    dscrfcn[jn] = 0.0;
-    sfcij = sij * fcij;
-    if (iszero(sfcij) || iszero(sfcij - 1.0))
-      goto LABEL_100;
-
-    for (kn = 0; kn < numneigh_full; kn++) {
-      k = firstneigh_full[kn];
-      if (k == j) continue;
-      eltk = fmap[type[k]];
-      if (eltk < 0) continue;
-
-      xktmp = x[k][0];
-      yktmp = x[k][1];
-      zktmp = x[k][2];
-      delxjk = xktmp - xjtmp;
-      delyjk = yktmp - yjtmp;
-      delzjk = zktmp - zjtmp;
-      rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;
-      if (rjk2 > rbound) continue;
-
-      delxik = xktmp - xitmp;
-      delyik = yktmp - yitmp;
-      delzik = zktmp - zitmp;
-      rik2 = delxik * delxik + delyik * delyik + delzik * delzik;
-      if (rik2 > rbound) continue;
-
-      xik = rik2 / rij2;
-      xjk = rjk2 / rij2;
-      a = 1 - (xik - xjk) * (xik - xjk);
-      //     if a < 0, then ellipse equation doesn't describe this case and
-      //     atom k can't possibly screen i-j
-      if (a <= 0.0) continue;
-
-      cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
-      Cmax = this->Cmax_meam[elti][eltj][eltk];
-      Cmin = this->Cmin_meam[elti][eltj][eltk];
-      if (cikj >= Cmax) {
-        continue;
-        //     Note that cikj may be slightly negative (within numerical
-        //     tolerance) if atoms are colinear, so don't reject that case
-        //     here
-        //     (other negative cikj cases were handled by the test on "a"
-        //     above)
-        //     Note that we never have 0<cikj<Cmin here, else sij=0
-        //     (rejected above)
-      } else {
-        delc = Cmax - Cmin;
-        cikj = (cikj - Cmin) / delc;
-        sikj = dfcut(cikj, dfikj);
-        coef1 = dfikj / (delc * sikj);
-        dCikj = dCfunc(rij2, rik2, rjk2);
-        dscrfcn[jn] = dscrfcn[jn] + coef1 * dCikj;
-      }
-    }
-    coef1 = sfcij;
-    coef2 = sij * dfcij / rij;
-    dscrfcn[jn] = dscrfcn[jn] * coef1 - coef2;
-
-    LABEL_100:
     scrfcn[jn] = sij;
     fcpair[jn] = fcij;
   }
diff --git a/src/USER-MEAMC/meam_funcs.cpp b/src/USER-MEAMC/meam_funcs.cpp
index 50cabd101c..312caff686 100644
--- a/src/USER-MEAMC/meam_funcs.cpp
+++ b/src/USER-MEAMC/meam_funcs.cpp
@@ -52,7 +52,7 @@ MEAM::G_gam(const double gamma, const int ibar, int& errorflag) const
     case 1:
       return MathSpecial::fm_exp(gamma / 2.0);
     case 3:
-      return 2.0 / (1.0 + exp(-gamma));
+      return 2.0 / (1.0 + MathSpecial::fm_exp(-gamma));
     case -5:
       if ((1.0 + gamma) >= 0) {
         return sqrt(1.0 + gamma);
@@ -152,8 +152,9 @@ MEAM::embedding(const double A, const double Ec, const double rhobar, double& dF
   const double AEc = A * Ec;
 
   if (rhobar > 0.0) {
-      dF = AEc * (1.0 + log(rhobar));
-      return AEc * rhobar * log(rhobar);
+      const double lrb = log(rhobar);
+      dF = AEc * (1.0 + lrb);
+      return AEc * rhobar * lrb;
   } else {
     if (this->emb_lin_neg == 0) {
       dF = 0.0;
diff --git a/src/USER-MEAMC/meam_setup_done.cpp b/src/USER-MEAMC/meam_setup_done.cpp
index 3cd9510cf3..2a762d1204 100644
--- a/src/USER-MEAMC/meam_setup_done.cpp
+++ b/src/USER-MEAMC/meam_setup_done.cpp
@@ -697,7 +697,7 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
       get_sijk(C, a, a, b, &s112);
       get_sijk(C, b, b, a, &s221);
       S11 = s111 * s111 * s112 * s112;
-      S22 = pow(s221, 4);
+      S22 = s221 * s221 * s221 * s221;
       *rho01 = *rho01 + 6 * S11 * rhoa01nn;
       *rho02 = *rho02 + 6 * S22 * rhoa02nn;
 

From d07a49aeea8a13cb83eb1da6096877d0e6b53ea5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Jul 2019 11:37:21 -0400
Subject: [PATCH 417/760] add missing prototypes

---
 lib/poems/fastmatrixops.h | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/lib/poems/fastmatrixops.h b/lib/poems/fastmatrixops.h
index 4c3c1353bd..45573c3eab 100644
--- a/lib/poems/fastmatrixops.h
+++ b/lib/poems/fastmatrixops.h
@@ -32,6 +32,7 @@ class Vect6;
 void FastCross(Vect3& a, Vect3& b, Vect3& c);
 void FastSimpleRotation(Vect3& v, double q, Mat3x3& C);
 void FastQuaternions(ColMatrix& q, Mat3x3& C);
+void FastInvQuaternions(Mat3x3& C, ColMatrix& q);
 void FastQuaternionDerivatives(ColMatrix& q, ColMatrix& omega, ColMatrix& qdot);
 void FastLDLT(Matrix& A, Matrix& LD); // C is the LDL^T decomposition of A (SPD)
 void FastLDLT(Mat6x6& A, Mat6x6& LD); // C is the LDL^T decomposition of A (SPD)
@@ -54,6 +55,7 @@ void FastTripleSumPPM(Vect3& a, Vect3& b, Vect3& c, Vect3& d); // d = a+b-c
 
 void FastMult(Matrix& A, Matrix& B, Matrix& C);  // C = A*B
 void FastTMult(Matrix& A, Matrix& B, Matrix& C);  // C = A^T*B
+void FastTMult(Mat3x3& A, Vect3& B, Vect3& C);
 
 void FastMult(Mat3x3& A, Vect3& B, Vect3& C);  // C = A*B
 void FastMult(Mat3x3& A, ColMatrix& B, Vect3& C); // C = A*B
@@ -90,6 +92,7 @@ void FastAdd(Vect3& A, Vect3& B, Vect3& C);     // C = A+B
 void FastAdd(Vect4& A, Vect4& B, Vect3& C);     // C = A+B
 void FastAdd(Mat6x6& A, Mat6x6& B, Mat6x6& C);  // C = A+B
 void FastAdd(Vect6& A, Vect6& B, Vect6& C);     // C = A+B
+void FastAdd(Vect4& A, Vect4& B, Vect4& C);
 
 void FastSubt(Vect3& A, Vect3& B, Vect3& C);    // C = A-B
 void FastSubt(Vect4& A, Vect4& B, Vect4& C);    // C = A-B

From 46a9772a6d36504587338602b7adfbb2e50c1fa1 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Fri, 5 Jul 2019 12:12:29 -0500
Subject: [PATCH 418/760] Minor clean-up

---
 lib/gpu/lal_tersoff.cu        | 40 ++++++-----------------------------
 lib/gpu/lal_tersoff_mod.cu    | 37 ++++++--------------------------
 lib/gpu/lal_tersoff_zbl.cu    | 37 ++++++--------------------------
 lib/gpu/lal_yukawa_colloid.cu | 12 +++++------
 lib/gpu/lal_zbl.cu            | 39 ++++++++++++++--------------------
 5 files changed, 41 insertions(+), 124 deletions(-)

diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu
index 836f05660d..2e29ca721b 100644
--- a/lib/gpu/lal_tersoff.cu
+++ b/lib/gpu/lal_tersoff.cu
@@ -308,8 +308,6 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_,
       delr1.z = jx.z-ix.z;
       numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z;
 
-//      if (rsq1 > cutsq[ijparam]) continue;
-
       // compute zeta_ij
       z = (acctyp)0;
 
@@ -355,13 +353,9 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_,
                   rsq1, rsq2, delr1, delr2);
       }
 
-      //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride;
-      //int idx = jj*n_stride + i*t_per_atom + offset_j;
-      //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
+      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
       int idx = nbor_j;
       if (dev_packed==dev_nbor) idx -= n_stride;
-//      zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//               i, nbor_j, offset_j, idx);
       acc_zeta(z, tid, t_per_atom, offset_k);
 
       numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex);
@@ -585,14 +579,9 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_,
       numtyp r1inv = ucl_rsqrt(rsq1);
 
       // look up for zeta_ij
-
-      //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride;
-      //int idx = jj*n_stride + i*t_per_atom + offset_j;
-      //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
+      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
       int idx = nbor_j;
       if (dev_packed==dev_nbor) idx -= n_stride;
-//      zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//               i, nbor_j, offset_j, idx);
       acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex);
       numtyp force = zeta_ij.x*tpainv;
       numtyp prefactor = zeta_ij.y;
@@ -823,13 +812,9 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_,
         offset_kf = red_acc[2*m+1];
       }
 
-      //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride;
-      //int idx = iix*n_stride + j*t_per_atom + offset_kf;
-      //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
+      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
       int idx = ijnum;
       if (dev_packed==dev_nbor) idx -= n_stride;
-//      zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//               j, ijnum, offset_kf, idx);
       acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex);
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
@@ -891,13 +876,10 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_,
         f.y += fi[1];
         f.z += fi[2];
 
-        //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride;
-        //int idx = kk*n_stride + j*t_per_atom + offset_k;
-        //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
+        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
         int idx = nbor_k;
         if (dev_packed==dev_nbor) idx -= n_stride;
-//        zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//                 j, nbor_k, offset_k, idx);
+
         acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
         numtyp prefactor_jk = zeta_jk.y;
         int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
@@ -1068,13 +1050,9 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_,
         offset_kf = red_acc[2*m+1];
       }
 
-      //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride;
-      //int idx = iix*n_stride + j*t_per_atom + offset_kf;
-      //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
+      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
       int idx = ijnum;
       if (dev_packed==dev_nbor) idx -= n_stride;
-//      zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//               j, ijnum, offset_kf, idx);
       acctyp4 zeta_ji = zetaij[idx]; //  fetch(zeta_ji,idx,zeta_tex);
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
@@ -1143,13 +1121,9 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]);
         virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]);
 
-        //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride;
-        //int idx = kk*n_stride + j*t_per_atom + offset_k;
-        //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
+        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
         int idx = nbor_k;
         if (dev_packed==dev_nbor) idx -= n_stride;
-//        zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//                 j, nbor_k, offset_k, idx);
         acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
         numtyp prefactor_jk = zeta_jk.y;
 
diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu
index dfb94c4145..c85f5e08ca 100644
--- a/lib/gpu/lal_tersoff_mod.cu
+++ b/lib/gpu/lal_tersoff_mod.cu
@@ -356,13 +356,9 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
                   ijkparam_c5, rsq1, rsq2, delr1, delr2);
       }
 
-      //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride;
-      //int idx = jj*n_stride + i*t_per_atom + offset_j;
-      //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
+      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
       int idx = nbor_j;
       if (dev_packed==dev_nbor) idx -= n_stride;
-//      zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//               i, nbor_j, offset_j, idx);
       acc_zeta(z, tid, t_per_atom, offset_k);
 
       numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex);
@@ -587,14 +583,9 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
       numtyp r1inv = ucl_rsqrt(rsq1);
 
       // look up for zeta_ij
-
-      //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride;
-      //int idx = jj*n_stride + i*t_per_atom + offset_j;
-      //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
+      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
       int idx = nbor_j;
       if (dev_packed==dev_nbor) idx -= n_stride;
-//      zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//               i, nbor_j, offset_j, idx);
       acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex);
       numtyp force = zeta_ij.x*tpainv;
       numtyp prefactor = zeta_ij.y;
@@ -831,13 +822,9 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
         offset_kf = red_acc[2*m+1];
       }
 
-      //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride;
-      //int idx = iix*n_stride + j*t_per_atom + offset_kf;
-      //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
+      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
       int idx = ijnum;
       if (dev_packed==dev_nbor) idx -= n_stride;
-//      zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//               j, ijnum, offset_kf, idx);
       acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex);
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
@@ -902,13 +889,9 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
         f.y += fi[1];
         f.z += fi[2];
 
-        //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride;
-        //int idx = kk*n_stride + j*t_per_atom + offset_k;
-        //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
+        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
         int idx = nbor_k;
         if (dev_packed==dev_nbor) idx -= n_stride;
-//        zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//                 j, nbor_k, offset_k, idx);
         acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
         numtyp prefactor_jk = zeta_jk.y;
         int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
@@ -1085,13 +1068,9 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
         offset_kf = red_acc[2*m+1];
       }
 
-      //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride;
-      //int idx = iix*n_stride + j*t_per_atom + offset_kf;
-      //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
+      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
       int idx = ijnum;
       if (dev_packed==dev_nbor) idx -= n_stride;
-//      zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//               j, ijnum, offset_kf, idx);
       acctyp4 zeta_ji = zetaij[idx]; //  fetch(zeta_ji,idx,zeta_tex);
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
@@ -1163,13 +1142,9 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]);
         virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]);
 
-        //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride;
-        //int idx = kk*n_stride + j*t_per_atom + offset_k;
-        //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
+        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
         int idx = nbor_k;
         if (dev_packed==dev_nbor) idx -= n_stride;
-//        zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//                 j, nbor_k, offset_k, idx);
         acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
         numtyp prefactor_jk = zeta_jk.y;
 
diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu
index 73ff51c704..b574a529c0 100644
--- a/lib/gpu/lal_tersoff_zbl.cu
+++ b/lib/gpu/lal_tersoff_zbl.cu
@@ -359,13 +359,9 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_,
                   rsq1, rsq2, delr1, delr2);
       }
 
-      //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride;
-      //int idx = jj*n_stride + i*t_per_atom + offset_j;
-      //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
+      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
       int idx = nbor_j;
       if (dev_packed==dev_nbor) idx -= n_stride;
-//      zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//               i, nbor_j, offset_j, idx);
       acc_zeta(z, tid, t_per_atom, offset_k);
 
       numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex);
@@ -603,14 +599,9 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
       numtyp r1inv = ucl_rsqrt(rsq1);
 
       // look up for zeta_ij
-
-      //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride;
-      //int idx = jj*n_stride + i*t_per_atom + offset_j;
-      //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
+      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
       int idx = nbor_j;
       if (dev_packed==dev_nbor) idx -= n_stride;
-//      zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//               i, nbor_j, offset_j, idx);
       acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex);
       numtyp force = zeta_ij.x*tpainv;
       numtyp prefactor = zeta_ij.y;
@@ -841,13 +832,9 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
         offset_kf = red_acc[2*m+1];
       }
 
-      //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride;
-      //int idx = iix*n_stride + j*t_per_atom + offset_kf;
-      //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
+      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
       int idx = ijnum;
       if (dev_packed==dev_nbor) idx -= n_stride;
-//      zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//               j, ijnum, offset_kf, idx);
       acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex);
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
@@ -909,13 +896,9 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
         f.y += fi[1];
         f.z += fi[2];
 
-        //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride;
-        //int idx = kk*n_stride + j*t_per_atom + offset_k;
-        //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
+        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
         int idx = nbor_k;
         if (dev_packed==dev_nbor) idx -= n_stride;
-//        zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//                 j, nbor_k, offset_k, idx);
         acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
         numtyp prefactor_jk = zeta_jk.y;
         int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
@@ -1086,13 +1069,9 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
         offset_kf = red_acc[2*m+1];
       }
 
-      //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride;
-      //int idx = iix*n_stride + j*t_per_atom + offset_kf;
-      //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
+      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
       int idx = ijnum;
       if (dev_packed==dev_nbor) idx -= n_stride;
-//      zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//               j, ijnum, offset_kf, idx);
       acctyp4 zeta_ji = zetaij[idx]; //  fetch(zeta_ji,idx,zeta_tex);
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
@@ -1161,13 +1140,9 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]);
         virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]);
 
-        //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride;
-        //int idx = kk*n_stride + j*t_per_atom + offset_k;
-        //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
+        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
         int idx = nbor_k;
         if (dev_packed==dev_nbor) idx -= n_stride;
-//        zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
-//                 j, nbor_k, offset_k, idx);
         acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
         numtyp prefactor_jk = zeta_jk.y;
 
diff --git a/lib/gpu/lal_yukawa_colloid.cu b/lib/gpu/lal_yukawa_colloid.cu
index 48ab47bc94..a3cbbbc11c 100644
--- a/lib/gpu/lal_yukawa_colloid.cu
+++ b/lib/gpu/lal_yukawa_colloid.cu
@@ -89,10 +89,10 @@ __kernel void k_yukawa_colloid(const __global numtyp4 *restrict x_,
       if (rsq<coeff[mtype].z) {
         numtyp r = ucl_sqrt(rsq);
         numtyp rinv = ucl_recip(r);
-              numtyp screening = ucl_exp(-kappa*(r-(radi+radj)));
-              numtyp force = coeff[mtype].x * screening;
+        numtyp screening = ucl_exp(-kappa*(r-(radi+radj)));
+        numtyp force = coeff[mtype].x * screening;
 
-              force = factor_lj*force * rinv;
+        force = factor_lj*force * rinv;
 
         f.x+=delx*force;
         f.y+=dely*force;
@@ -181,10 +181,10 @@ __kernel void k_yukawa_colloid_fast(const __global numtyp4 *restrict x_,
       if (rsq<coeff[mtype].z) {
         numtyp r = ucl_sqrt(rsq);
         numtyp rinv = ucl_recip(r);
-              numtyp screening = ucl_exp(-kappa*(r-(radi+radj)));
-              numtyp force = coeff[mtype].x * screening;
+        numtyp screening = ucl_exp(-kappa*(r-(radi+radj)));
+        numtyp force = coeff[mtype].x * screening;
 
-              force = factor_lj*force * rinv;
+        force = factor_lj*force * rinv;
 
         f.x+=delx*force;
         f.y+=dely*force;
diff --git a/lib/gpu/lal_zbl.cu b/lib/gpu/lal_zbl.cu
index b7f379c833..33c850e134 100644
--- a/lib/gpu/lal_zbl.cu
+++ b/lib/gpu/lal_zbl.cu
@@ -129,16 +129,13 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_,
       int mtype=itype*lj_types+jtype;
       if (rsq<cut_globalsq) {
         numtyp r, t, force;
-
         r = ucl_sqrt(rsq);
         force = dzbldr(r, coeff2[mtype].x, coeff2[mtype].y,
                        coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z);
-
-              if (rsq>cut_innersq) {
-                t = r - cut_inner;
-                force = t*t * (coeff1[mtype].x + coeff1[mtype].y*t);
-              }
-
+        if (rsq>cut_innersq) {
+          t = r - cut_inner;
+          force = t*t * (coeff1[mtype].x + coeff1[mtype].y*t);
+        }
         force *= (numtyp)-1.0*ucl_recip(r);
 
         f.x+=delx*force;
@@ -148,11 +145,10 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_,
         if (eflag>0) {
           numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y,
                          coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z);
-                 e += coeff3[mtype].z;
-                if (rsq > cut_innersq) {
-                  e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t);
-                }
-
+          e += coeff3[mtype].z;
+          if (rsq > cut_innersq) {
+            e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t);
+          }
           energy+=e;
         }
         if (vflag>0) {
@@ -232,15 +228,13 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
 
       if (rsq<cut_globalsq) {
         numtyp r, t, force;
-
         r = ucl_sqrt(rsq);
         force = dzbldr(r, coeff2[mtype].x, coeff2[mtype].y,
                        coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z);
-
-              if (rsq>cut_innersq) {
-                t = r - cut_inner;
-                force += t*t * (coeff1[mtype].x + coeff1[mtype].y*t);
-              }
+        if (rsq>cut_innersq) {
+          t = r - cut_inner;
+          force += t*t * (coeff1[mtype].x + coeff1[mtype].y*t);
+        }
 
         force *= (numtyp)-1.0*ucl_recip(r);
 
@@ -251,11 +245,10 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
         if (eflag>0) {
           numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y,
                          coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z);
-                 e += coeff3[mtype].z;
-                if (rsq > cut_innersq) {
-                  e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t);
-                }
-
+          e += coeff3[mtype].z;
+          if (rsq > cut_innersq) {
+            e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t);
+          }
           energy+=e;
         }
         if (vflag>0) {

From 5fffccb076fd350cf0bf6c80374bccee87c210a1 Mon Sep 17 00:00:00 2001
From: Anne Gunn <agunn@sherprog.com>
Date: Fri, 5 Jul 2019 12:08:57 -0600
Subject: [PATCH 419/760] Apply minor line editing to new documentation file.

---
 doc/include-file-conventions.md | 44 ++++++++++++++++-----------------
 1 file changed, 22 insertions(+), 22 deletions(-)

diff --git a/doc/include-file-conventions.md b/doc/include-file-conventions.md
index 1f206c8f88..c9f8bd5cb1 100644
--- a/doc/include-file-conventions.md
+++ b/doc/include-file-conventions.md
@@ -3,7 +3,7 @@
 This purpose of this document is to provide a point of reference
 for LAMMPS developers and contributors as to what include files
 and definitions to put where into LAMMPS source.
-Last change 2019-06-27
+Last change 2019-07-05
 
 ## Table of Contents
 
@@ -14,43 +14,43 @@ Last change 2019-06-27
 
 ## Motivation
 
-The conventions outlined in this document are supposed to help making
+The conventions outlined in this document are supposed to help make
 maintenance of the LAMMPS software easier.  By trying to achieve
 consistency across files contributed by different developers, it will
-become easier to modify and adjust files by the code maintainers, and
-overall the chance for errors or portability issues will be reduced.
-Also the rules employed are supposed to minimize naming conflicts and
-simplify dependencies between files (and thus speed up compilation), as
-well as make otherwise hidden dependencies visible.
+become easier for the code maintainers to modify and adjust files and,
+overall, the chance for errors or portability issues will be reduced.
+The rules employed are supposed to minimize naming conflicts and
+simplify dependencies between files and thus speed up compilation. They
+may, as well, make otherwise hidden dependencies visible.
 
 ## Rules
 
 Below are the various rules that are applied.  Not all are enforced
 strictly and automatically.  If there are no significant side effects,
-exceptions may be possible for cases, where a full compliance to the
+exceptions may be possible for cases where a full compliance to the
 rules may require a large effort compared to the benefit.
 
 ### Core Files Versus Package Files
 
-All rules listed below are most strictly observed for core LAMMPS files.
-Which are the files that are not part of a package and files of the
+All rules listed below are most strictly observed for core LAMMPS files,
+which are the files that are not part of a package, and the files of the
 packages MOLECULE, MANYBODY, KSPACE, and RIGID.  On the other end of
 the spectrum are USER packages and legacy packages that predate these
-rules and thus may not be fully compliant.  Also new contributions
-will be checked more closely, while existing code is incrementally
+rules and thus may not be fully compliant.  Also, new contributions
+will be checked more closely, while existing code will be incrementally
 adapted to the rules as time and required effort permits.
 
 ### System Versus Local Header Files
 
-All system or library provided include files are included with angular
+All system- or library-provided include files are included with angular
 brackets (examples: `#include <cstring>` or `#include <mpi.h>`) while
 include files provided with LAMMPS are included with double quotes
 (examples: `#include "pointers.h"` or `#include "compute_temp.h"`).
 
 For headers declaring functions of the C-library, the corresponding
 C++ versions should be included (examples: `#include <cstdlib>` or
-`#include <cctypes>`).  However, those are limited to those defined
-in the C++98 standard.  Some files thus must use the older style unless
+`#include <cctypes>`).  However, these includes are limited to those defined
+in the C++98 standard.  Some files thus must use the older style until
 the minimum C++ standard requirement of LAMMPS is lifted to C++11 or
 even beyond (examples: `#include <stdint.h>` versus `#include <cstdint>`
 or `#include <inttypes.h>` versus `#include <cinttypes>`).
@@ -60,7 +60,7 @@ or `#include <inttypes.h>` versus `#include <cinttypes>`).
 LAMMPS core files currently correspond to the C++98 standard. Files
 requiring C++11 or later are only permitted in (optional) packages
 and particularly packages that are not part of the list of commonly
-used packages like MOLECULE, KSPACE, MANYBODY, or RIGID.
+used packages such as MOLECULE, KSPACE, MANYBODY, or RIGID.
 
 Also, LAMMPS uses the C-style stdio library for I/O instead of iostreams.
 Since using both at the same time can cause problems, iostreams should
@@ -72,8 +72,8 @@ Header files will typically contain the definition of a (single) class.
 These header files should have as few include statements as possible.
 This is particularly important for classes that implement a "style" and
 thus use a macro of the kind `SomeStyle(some/name,SomeName)`. These will
-be all included in the auto-generated `"some_style.h"` files which will
-result in a high potential for direct or indirect symbol name clashes.
+all be included in the auto-generated `"some_style.h"` files which 
+results in a high potential for direct or indirect symbol name clashes.
 
 In the ideal case, the header would only include one file defining the
 parent class. That would typically be either `#include "pointers.h"` for
@@ -85,7 +85,7 @@ be employed.  The full definition will then be included into the corresponding
 implementation file.  In the given example from above, the header file
 would be called `some_name.h` and the implementation `some_name.cpp` (all
 lower case with underscores, while the class itself would be in camel case
-and no underscores, and the style name with lower case names separated by
+and no underscores `SomeName`, and the style name with lower case names separated by
 a forward slash).
 
 ### Implementation Files
@@ -124,9 +124,9 @@ which include files should be added or removed.
 
 ## Legacy Code
 
-A lot of code predates the application of the rules in this document,
-and those rules are a moving target as well.  So there is going to be
-significant chunks of code, that does not fully comply.  This applies
+A lot of code predates the application of the rules in this document
+and the rules themselves are a moving target.  So there are going to be
+significant chunks of code that do not fully comply.  This applies
 for example to the USER-REAXC, or the USER-ATC package.  The LAMMPS
 developers are dedicated to make an effort to improve the compliance
 and welcome volunteers wanting to help with the process.

From 5d4016c285a1ff930a1e2dfaea055a0bc9f6e74b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Jul 2019 14:42:46 -0400
Subject: [PATCH 420/760] cleaning up includes of ASPHERE package

---
 src/ASPHERE/compute_erotate_asphere.cpp | 1 -
 src/ASPHERE/compute_temp_asphere.cpp    | 1 -
 src/ASPHERE/fix_nh_asphere.cpp          | 5 -----
 src/ASPHERE/fix_nve_asphere.cpp         | 6 ------
 src/ASPHERE/fix_nve_asphere_noforce.cpp | 6 ------
 src/ASPHERE/fix_nve_line.cpp            | 3 ---
 src/ASPHERE/fix_nve_tri.cpp             | 3 ---
 src/ASPHERE/pair_gayberne.cpp           | 5 +----
 8 files changed, 1 insertion(+), 29 deletions(-)

diff --git a/src/ASPHERE/compute_erotate_asphere.cpp b/src/ASPHERE/compute_erotate_asphere.cpp
index 665506acdf..3cf23b87eb 100644
--- a/src/ASPHERE/compute_erotate_asphere.cpp
+++ b/src/ASPHERE/compute_erotate_asphere.cpp
@@ -20,7 +20,6 @@
 #include "atom_vec_tri.h"
 #include "update.h"
 #include "force.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp
index 32773b2925..d591e2ca81 100644
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@@ -26,7 +26,6 @@
 #include "domain.h"
 #include "modify.h"
 #include "group.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/ASPHERE/fix_nh_asphere.cpp b/src/ASPHERE/fix_nh_asphere.cpp
index 9e8e9d73d9..2f8f11978e 100644
--- a/src/ASPHERE/fix_nh_asphere.cpp
+++ b/src/ASPHERE/fix_nh_asphere.cpp
@@ -16,14 +16,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nh_asphere.h"
-#include <cstring>
-#include <cstdlib>
-#include <cmath>
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
-#include "group.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/ASPHERE/fix_nve_asphere.cpp b/src/ASPHERE/fix_nve_asphere.cpp
index 05219e442f..93ccf008f4 100644
--- a/src/ASPHERE/fix_nve_asphere.cpp
+++ b/src/ASPHERE/fix_nve_asphere.cpp
@@ -16,15 +16,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nve_asphere.h"
-#include <cmath>
-#include <cstdio>
-#include <cstring>
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
-#include "force.h"
-#include "update.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/ASPHERE/fix_nve_asphere_noforce.cpp b/src/ASPHERE/fix_nve_asphere_noforce.cpp
index 015cc8cfb6..3a7d7e86e9 100644
--- a/src/ASPHERE/fix_nve_asphere_noforce.cpp
+++ b/src/ASPHERE/fix_nve_asphere_noforce.cpp
@@ -12,15 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nve_asphere_noforce.h"
-#include <cmath>
-#include <cstring>
-#include <cstdlib>
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
-#include "group.h"
-#include "update.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/ASPHERE/fix_nve_line.cpp b/src/ASPHERE/fix_nve_line.cpp
index 57335f22e0..5e17cb355f 100644
--- a/src/ASPHERE/fix_nve_line.cpp
+++ b/src/ASPHERE/fix_nve_line.cpp
@@ -12,9 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nve_line.h"
-#include <cmath>
-#include <cstdio>
-#include <cstring>
 #include "atom.h"
 #include "atom_vec_line.h"
 #include "domain.h"
diff --git a/src/ASPHERE/fix_nve_tri.cpp b/src/ASPHERE/fix_nve_tri.cpp
index b1f7667d06..797fea1c5b 100644
--- a/src/ASPHERE/fix_nve_tri.cpp
+++ b/src/ASPHERE/fix_nve_tri.cpp
@@ -12,9 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nve_tri.h"
-#include <cmath>
-#include <cstdio>
-#include <cstring>
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_tri.h"
diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp
index 7dbf11c5ea..93b164c503 100644
--- a/src/ASPHERE/pair_gayberne.cpp
+++ b/src/ASPHERE/pair_gayberne.cpp
@@ -16,10 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_gayberne.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
@@ -27,7 +25,6 @@
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "integrate.h"
 #include "citeme.h"
 #include "memory.h"
 #include "error.h"

From 2c0eeeb976075e6df3fc5362d2e06566cc20821c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Jul 2019 14:43:20 -0400
Subject: [PATCH 421/760] one more chunk of files in src folder to be cleaned
 up

---
 src/universe.cpp    | 1 -
 src/update.cpp      | 5 -----
 src/utils.cpp       | 1 -
 src/velocity.cpp    | 4 ----
 src/verlet.cpp      | 3 ---
 src/write_coeff.cpp | 1 +
 src/write_data.cpp  | 1 -
 src/write_dump.cpp  | 4 +---
 8 files changed, 2 insertions(+), 18 deletions(-)

diff --git a/src/universe.cpp b/src/universe.cpp
index 2a7117da51..a36b67d115 100644
--- a/src/universe.cpp
+++ b/src/universe.cpp
@@ -16,7 +16,6 @@
 #include <cctype>
 #include <cstdlib>
 #include <cstring>
-#include <cstdio>
 #include "version.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/update.cpp b/src/update.cpp
index e83f4d9f72..8a3e6f0d1d 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -13,21 +13,16 @@
 
 #include "update.h"
 #include <cstring>
-#include <cstdlib>
 #include "integrate.h"
 #include "min.h"
 #include "style_integrate.h"
 #include "style_minimize.h"
 #include "neighbor.h"
-#include "neigh_list.h"
 #include "force.h"
 #include "modify.h"
 #include "fix.h"
-#include "domain.h"
-#include "region.h"
 #include "compute.h"
 #include "output.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/utils.cpp b/src/utils.cpp
index ea2ab57f6f..f45a834bec 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "utils.h"
-#include <mpi.h>
 #include <cstring>
 #include "lammps.h"
 #include "error.h"
diff --git a/src/velocity.cpp b/src/velocity.cpp
index 1a03f71128..e5985884f8 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -12,13 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "velocity.h"
-#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "update.h"
 #include "domain.h"
 #include "lattice.h"
 #include "input.h"
diff --git a/src/verlet.cpp b/src/verlet.cpp
index 5ccef36259..8cd6fe940d 100644
--- a/src/verlet.cpp
+++ b/src/verlet.cpp
@@ -28,10 +28,7 @@
 #include "output.h"
 #include "update.h"
 #include "modify.h"
-#include "compute.h"
-#include "fix.h"
 #include "timer.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp
index 08ff964e7c..8e5b4fcb71 100644
--- a/src/write_coeff.cpp
+++ b/src/write_coeff.cpp
@@ -14,6 +14,7 @@
 #include "write_coeff.h"
 #include <cstring>
 #include <cstdlib>
+#include <cctype>
 #include <unistd.h>
 #include "pair.h"
 #include "bond.h"
diff --git a/src/write_data.cpp b/src/write_data.cpp
index b78e701d35..3d788b9665 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -16,7 +16,6 @@
 #include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
-#include "group.h"
 #include "force.h"
 #include "pair.h"
 #include "bond.h"
diff --git a/src/write_dump.cpp b/src/write_dump.cpp
index 903f0e0cdd..31ceb4cbbf 100644
--- a/src/write_dump.cpp
+++ b/src/write_dump.cpp
@@ -17,13 +17,11 @@
 
 #include "write_dump.h"
 #include <cstring>
+#include <string>
 #include "style_dump.h"
 #include "dump.h"
 #include "dump_image.h"
-#include "atom.h"
 #include "comm.h"
-#include "group.h"
-#include "input.h"
 #include "update.h"
 #include "error.h"
 #include "utils.h"

From 4db483339504396f084bf269db6b06862f2025cb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Jul 2019 21:11:06 -0400
Subject: [PATCH 422/760] fix up includes for BODY package

---
 src/BODY/body_rounded_polygon.cpp         | 2 +-
 src/BODY/body_rounded_polyhedron.cpp      | 2 +-
 src/BODY/compute_body_local.cpp           | 4 +---
 src/BODY/compute_temp_body.cpp            | 1 -
 src/BODY/fix_nh_body.cpp                  | 5 -----
 src/BODY/fix_nve_body.cpp                 | 6 ------
 src/BODY/fix_wall_body_polygon.cpp        | 4 ----
 src/BODY/fix_wall_body_polyhedron.cpp     | 4 ----
 src/BODY/pair_body_nparticle.cpp          | 2 --
 src/BODY/pair_body_rounded_polygon.cpp    | 3 +--
 src/BODY/pair_body_rounded_polyhedron.cpp | 5 +----
 11 files changed, 5 insertions(+), 33 deletions(-)

diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp
index 21f1d7e221..caf7e4bb8c 100644
--- a/src/BODY/body_rounded_polygon.cpp
+++ b/src/BODY/body_rounded_polygon.cpp
@@ -16,8 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "body_rounded_polygon.h"
+#include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "my_pool_chunk.h"
 #include "atom_vec_body.h"
 #include "atom.h"
diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp
index 15e1871e02..98f7913859 100644
--- a/src/BODY/body_rounded_polyhedron.cpp
+++ b/src/BODY/body_rounded_polyhedron.cpp
@@ -16,13 +16,13 @@
 ------------------------------------------------------------------------- */
 
 #include "body_rounded_polyhedron.h"
+#include <cmath>
 #include <cstring>
 #include <cstdlib>
 #include "my_pool_chunk.h"
 #include "atom_vec_body.h"
 #include "atom.h"
 #include "force.h"
-#include "domain.h"
 #include "math_extra.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp
index f58b66c2ca..c12502df42 100644
--- a/src/BODY/compute_body_local.cpp
+++ b/src/BODY/compute_body_local.cpp
@@ -12,15 +12,13 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_body_local.h"
-#include <cmath>
+#include <mpi.h>
 #include <cstring>
 #include "atom.h"
 #include "atom_vec_body.h"
 #include "body.h"
 #include "update.h"
-#include "domain.h"
 #include "force.h"
-#include "bond.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp
index 7beca36df8..d9007f573d 100644
--- a/src/BODY/compute_temp_body.cpp
+++ b/src/BODY/compute_temp_body.cpp
@@ -27,7 +27,6 @@
 #include "domain.h"
 #include "modify.h"
 #include "group.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/BODY/fix_nh_body.cpp b/src/BODY/fix_nh_body.cpp
index 6064f1f9de..b9a0c81e15 100644
--- a/src/BODY/fix_nh_body.cpp
+++ b/src/BODY/fix_nh_body.cpp
@@ -17,14 +17,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nh_body.h"
-#include <cstring>
-#include <cstdlib>
-#include <cmath>
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_body.h"
-#include "group.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/BODY/fix_nve_body.cpp b/src/BODY/fix_nve_body.cpp
index 3f3bd41cbc..185e397540 100644
--- a/src/BODY/fix_nve_body.cpp
+++ b/src/BODY/fix_nve_body.cpp
@@ -12,15 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nve_body.h"
-#include <cmath>
-#include <cstdio>
-#include <cstring>
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_body.h"
-#include "force.h"
-#include "update.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp
index 8f27a094cb..e51476de60 100644
--- a/src/BODY/fix_wall_body_polygon.cpp
+++ b/src/BODY/fix_wall_body_polygon.cpp
@@ -17,7 +17,6 @@
 
 #include "fix_wall_body_polygon.h"
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "atom_vec_body.h"
@@ -25,9 +24,6 @@
 #include "domain.h"
 #include "update.h"
 #include "force.h"
-#include "pair.h"
-#include "modify.h"
-#include "respa.h"
 #include "math_const.h"
 #include "math_extra.h"
 #include "memory.h"
diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp
index 37b542803f..42c62de436 100644
--- a/src/BODY/fix_wall_body_polyhedron.cpp
+++ b/src/BODY/fix_wall_body_polyhedron.cpp
@@ -17,7 +17,6 @@
 
 #include "fix_wall_body_polyhedron.h"
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "atom_vec_body.h"
@@ -25,9 +24,6 @@
 #include "domain.h"
 #include "update.h"
 #include "force.h"
-#include "pair.h"
-#include "modify.h"
-#include "respa.h"
 #include "math_const.h"
 #include "math_extra.h"
 #include "memory.h"
diff --git a/src/BODY/pair_body_nparticle.cpp b/src/BODY/pair_body_nparticle.cpp
index 96a7af6255..bd7aba5455 100644
--- a/src/BODY/pair_body_nparticle.cpp
+++ b/src/BODY/pair_body_nparticle.cpp
@@ -13,8 +13,6 @@
 
 #include "pair_body_nparticle.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "math_extra.h"
 #include "atom.h"
diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp
index c818b5a2e6..f5e18e9d89 100644
--- a/src/BODY/pair_body_rounded_polygon.cpp
+++ b/src/BODY/pair_body_rounded_polygon.cpp
@@ -19,9 +19,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_body_rounded_polygon.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "math_extra.h"
 #include "atom.h"
diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp
index 75caab88bd..2df58d45cd 100644
--- a/src/BODY/pair_body_rounded_polyhedron.cpp
+++ b/src/BODY/pair_body_rounded_polyhedron.cpp
@@ -21,11 +21,9 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_body_rounded_polyhedron.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
-#include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_body.h"
 #include "body_rounded_polyhedron.h"
@@ -41,7 +39,6 @@
 #include "math_const.h"
 
 using namespace LAMMPS_NS;
-using namespace MathExtra;
 using namespace MathConst;
 
 #define DELTA 10000

From a00d38572e425f7734cfd651959b760b36eb6b12 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Jul 2019 06:29:22 -0400
Subject: [PATCH 423/760] clean up includes in packages CLASS2, COLLOID,
 COMPRESS, and CORESHELL

---
 src/CLASS2/angle_class2.cpp                |  2 +-
 src/CLASS2/bond_class2.cpp                 |  3 +--
 src/CLASS2/dihedral_class2.cpp             |  3 +--
 src/CLASS2/improper_class2.cpp             |  3 +--
 src/CLASS2/pair_lj_class2.cpp              |  4 +---
 src/CLASS2/pair_lj_class2_coul_cut.cpp     |  3 +--
 src/CLASS2/pair_lj_class2_coul_long.cpp    |  4 +---
 src/COLLOID/fix_wall_colloid.cpp           |  4 +---
 src/COLLOID/pair_brownian.cpp              |  6 +-----
 src/COLLOID/pair_brownian_poly.cpp         |  7 +------
 src/COLLOID/pair_colloid.cpp               |  5 +----
 src/COLLOID/pair_lubricate.cpp             |  6 +-----
 src/COLLOID/pair_lubricateU.cpp            |  5 -----
 src/COLLOID/pair_lubricateU_poly.cpp       |  5 -----
 src/COLLOID/pair_lubricate_poly.cpp        |  6 +-----
 src/COLLOID/pair_yukawa_colloid.cpp        |  3 ---
 src/COMPRESS/dump_xyz_gz.cpp               |  1 -
 src/CORESHELL/compute_temp_cs.cpp          |  3 ---
 src/CORESHELL/pair_born_coul_dsf_cs.cpp    |  6 ------
 src/CORESHELL/pair_born_coul_long_cs.cpp   |  9 ---------
 src/CORESHELL/pair_born_coul_wolf_cs.cpp   |  8 --------
 src/CORESHELL/pair_buck_coul_long_cs.cpp   | 10 ----------
 src/CORESHELL/pair_coul_long_cs.cpp        | 11 -----------
 src/CORESHELL/pair_coul_wolf_cs.cpp        |  8 --------
 src/CORESHELL/pair_lj_cut_coul_long_cs.cpp | 14 --------------
 25 files changed, 13 insertions(+), 126 deletions(-)

diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp
index 340152abd4..99e1b39c9d 100644
--- a/src/CLASS2/angle_class2.cpp
+++ b/src/CLASS2/angle_class2.cpp
@@ -16,9 +16,9 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_class2.h"
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp
index 945555f772..cfc1a93bde 100644
--- a/src/CLASS2/bond_class2.cpp
+++ b/src/CLASS2/bond_class2.cpp
@@ -16,11 +16,10 @@
 ------------------------------------------------------------------------- */
 
 #include "bond_class2.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/CLASS2/dihedral_class2.cpp b/src/CLASS2/dihedral_class2.cpp
index c36d976525..725228666e 100644
--- a/src/CLASS2/dihedral_class2.cpp
+++ b/src/CLASS2/dihedral_class2.cpp
@@ -16,13 +16,12 @@
 ------------------------------------------------------------------------- */
 
 #include "dihedral_class2.h"
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
 #include "update.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "math_const.h"
diff --git a/src/CLASS2/improper_class2.cpp b/src/CLASS2/improper_class2.cpp
index aff37df318..ca7ac95239 100644
--- a/src/CLASS2/improper_class2.cpp
+++ b/src/CLASS2/improper_class2.cpp
@@ -16,13 +16,12 @@
 ------------------------------------------------------------------------- */
 
 #include "improper_class2.h"
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
 #include "update.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "math_const.h"
diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp
index 9a67fafecb..a0088e52b7 100644
--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@@ -10,9 +10,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_class2.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
@@ -21,7 +20,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
 #include "memory.h"
diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp
index 24620611c6..e999a3682e 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp
@@ -12,9 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_class2_coul_cut.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index cd11294327..b56c076996 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -12,16 +12,14 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_class2_coul_long.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/COLLOID/fix_wall_colloid.cpp b/src/COLLOID/fix_wall_colloid.cpp
index f2e895c4f3..58593a99b1 100644
--- a/src/COLLOID/fix_wall_colloid.cpp
+++ b/src/COLLOID/fix_wall_colloid.cpp
@@ -16,12 +16,10 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_wall_colloid.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
-#include "update.h"
-#include "respa.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp
index f9185264e0..71a5f8c056 100644
--- a/src/COLLOID/pair_brownian.cpp
+++ b/src/COLLOID/pair_brownian.cpp
@@ -16,22 +16,18 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_brownian.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "atom_vec.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "domain.h"
 #include "update.h"
 #include "modify.h"
 #include "fix.h"
-#include "fix_deform.h"
 #include "fix_wall.h"
 #include "input.h"
 #include "variable.h"
diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp
index 250dcef1fd..c3eb4f28a5 100644
--- a/src/COLLOID/pair_brownian_poly.cpp
+++ b/src/COLLOID/pair_brownian_poly.cpp
@@ -17,13 +17,10 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_brownian_poly.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "atom_vec.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
@@ -32,14 +29,12 @@
 #include "update.h"
 #include "modify.h"
 #include "fix.h"
-#include "fix_deform.h"
 #include "fix_wall.h"
 #include "input.h"
 #include "variable.h"
 #include "random_mars.h"
 #include "math_const.h"
 #include "math_special.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/COLLOID/pair_colloid.cpp b/src/COLLOID/pair_colloid.cpp
index 306cdfebdf..ad25184181 100644
--- a/src/COLLOID/pair_colloid.cpp
+++ b/src/COLLOID/pair_colloid.cpp
@@ -16,14 +16,11 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_colloid.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "math_special.h"
 #include "memory.h"
diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp
index ee55c6cbf5..4492de3cbb 100644
--- a/src/COLLOID/pair_lubricate.cpp
+++ b/src/COLLOID/pair_lubricate.cpp
@@ -17,17 +17,14 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lubricate.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "atom_vec.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "domain.h"
 #include "modify.h"
 #include "fix.h"
@@ -35,7 +32,6 @@
 #include "fix_wall.h"
 #include "input.h"
 #include "variable.h"
-#include "random_mars.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/COLLOID/pair_lubricateU.cpp b/src/COLLOID/pair_lubricateU.cpp
index be589167c9..4f7e3917e8 100644
--- a/src/COLLOID/pair_lubricateU.cpp
+++ b/src/COLLOID/pair_lubricateU.cpp
@@ -18,22 +18,17 @@
 #include "pair_lubricateU.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "atom_vec.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "domain.h"
 #include "update.h"
 #include "math_const.h"
 #include "modify.h"
 #include "fix.h"
-#include "fix_deform.h"
 #include "fix_wall.h"
 #include "input.h"
 #include "variable.h"
diff --git a/src/COLLOID/pair_lubricateU_poly.cpp b/src/COLLOID/pair_lubricateU_poly.cpp
index ebcf939cff..0f16d94300 100644
--- a/src/COLLOID/pair_lubricateU_poly.cpp
+++ b/src/COLLOID/pair_lubricateU_poly.cpp
@@ -20,21 +20,16 @@
 #include "pair_lubricateU_poly.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "atom_vec.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "domain.h"
-#include "update.h"
 #include "modify.h"
 #include "fix.h"
-#include "fix_deform.h"
 #include "fix_wall.h"
 #include "input.h"
 #include "variable.h"
diff --git a/src/COLLOID/pair_lubricate_poly.cpp b/src/COLLOID/pair_lubricate_poly.cpp
index f1bfa0c695..e347441cf4 100644
--- a/src/COLLOID/pair_lubricate_poly.cpp
+++ b/src/COLLOID/pair_lubricate_poly.cpp
@@ -18,12 +18,10 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lubricate_poly.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "atom_vec.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
@@ -33,8 +31,6 @@
 #include "modify.h"
 #include "fix.h"
 #include "fix_deform.h"
-#include "memory.h"
-#include "random_mars.h"
 #include "fix_wall.h"
 #include "input.h"
 #include "variable.h"
diff --git a/src/COLLOID/pair_yukawa_colloid.cpp b/src/COLLOID/pair_yukawa_colloid.cpp
index 98d0586925..1866fa60b5 100644
--- a/src/COLLOID/pair_yukawa_colloid.cpp
+++ b/src/COLLOID/pair_yukawa_colloid.cpp
@@ -17,14 +17,11 @@
 
 #include "pair_yukawa_colloid.h"
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "atom_vec.h"
 #include "force.h"
-#include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/COMPRESS/dump_xyz_gz.cpp b/src/COMPRESS/dump_xyz_gz.cpp
index 7be1a10fe2..c76b7afa17 100644
--- a/src/COMPRESS/dump_xyz_gz.cpp
+++ b/src/COMPRESS/dump_xyz_gz.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "dump_xyz_gz.h"
-#include "domain.h"
 #include "error.h"
 #include "update.h"
 
diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
index 4217fe3410..cccccaf254 100644
--- a/src/CORESHELL/compute_temp_cs.cpp
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -18,9 +18,7 @@
 
 #include "compute_temp_cs.h"
 #include <mpi.h>
-#include <cstdlib>
 #include <cstring>
-#include <cmath>
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
@@ -28,7 +26,6 @@
 #include "force.h"
 #include "group.h"
 #include "modify.h"
-#include "fix.h"
 #include "fix_store.h"
 #include "comm.h"
 #include "memory.h"
diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.cpp b/src/CORESHELL/pair_born_coul_dsf_cs.cpp
index cd932e560b..9440bca109 100644
--- a/src/CORESHELL/pair_born_coul_dsf_cs.cpp
+++ b/src/CORESHELL/pair_born_coul_dsf_cs.cpp
@@ -18,17 +18,11 @@
 
 #include "pair_born_coul_dsf_cs.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "math_const.h"
-#include "memory.h"
-#include "error.h"
 #include "math_special.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/CORESHELL/pair_born_coul_long_cs.cpp b/src/CORESHELL/pair_born_coul_long_cs.cpp
index 2ef7fdb273..f6262fa9e7 100644
--- a/src/CORESHELL/pair_born_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_born_coul_long_cs.cpp
@@ -17,21 +17,12 @@
 
 #include "pair_born_coul_long_cs.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
-#include "kspace.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define EWALD_F   1.12837917
 #define EWALD_P   9.95473818e-1
diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.cpp b/src/CORESHELL/pair_born_coul_wolf_cs.cpp
index c0374e2ddb..398c2ba1ee 100644
--- a/src/CORESHELL/pair_born_coul_wolf_cs.cpp
+++ b/src/CORESHELL/pair_born_coul_wolf_cs.cpp
@@ -14,22 +14,14 @@
 
 #include "pair_born_coul_wolf_cs.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "math_const.h"
-#include "math_special.h"
-#include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
-using namespace MathSpecial;
 
 #define EPSILON 1.0e-20
 
diff --git a/src/CORESHELL/pair_buck_coul_long_cs.cpp b/src/CORESHELL/pair_buck_coul_long_cs.cpp
index 6c897622fa..1392ec1880 100644
--- a/src/CORESHELL/pair_buck_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_buck_coul_long_cs.cpp
@@ -17,21 +17,11 @@
 
 #include "pair_buck_coul_long_cs.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
-#include "kspace.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define EWALD_F   1.12837917
 #define EWALD_P   9.95473818e-1
diff --git a/src/CORESHELL/pair_coul_long_cs.cpp b/src/CORESHELL/pair_coul_long_cs.cpp
index 6094ae072a..8280799389 100644
--- a/src/CORESHELL/pair_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_coul_long_cs.cpp
@@ -17,20 +17,9 @@
 
 #include "pair_coul_long_cs.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
-#include "kspace.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/CORESHELL/pair_coul_wolf_cs.cpp b/src/CORESHELL/pair_coul_wolf_cs.cpp
index 40ade7bfe4..20b7339480 100644
--- a/src/CORESHELL/pair_coul_wolf_cs.cpp
+++ b/src/CORESHELL/pair_coul_wolf_cs.cpp
@@ -13,22 +13,14 @@
 
 #include "pair_coul_wolf_cs.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "math_const.h"
-#include "math_special.h"
-#include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
-using namespace MathSpecial;
 
 #define EPSILON 1.0e-20
 
diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
index 3f20377cf1..7ad544051a 100644
--- a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
@@ -17,25 +17,11 @@
 
 #include "pair_lj_cut_coul_long_cs.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
-#include "kspace.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define EWALD_F   1.12837917
 #define EWALD_P   9.95473818e-1

From 316554297c15d1a5dc62f7d0649c6c5d8a6e9bae Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Jul 2019 10:00:24 -0400
Subject: [PATCH 424/760] clean up includes in packages DIPOLE and GRANULAR

---
 src/DIPOLE/pair_lj_cut_dipole_cut.cpp    | 2 +-
 src/DIPOLE/pair_lj_cut_dipole_long.cpp   | 3 +--
 src/DIPOLE/pair_lj_long_dipole_long.cpp  | 6 +-----
 src/GRANULAR/fix_freeze.cpp              | 2 +-
 src/GRANULAR/fix_pour.cpp                | 2 +-
 src/GRANULAR/fix_wall_gran.cpp           | 2 --
 src/GRANULAR/fix_wall_gran_region.cpp    | 7 -------
 src/GRANULAR/pair_gran_hertz_history.cpp | 2 --
 src/GRANULAR/pair_gran_hooke.cpp         | 2 --
 src/GRANULAR/pair_gran_hooke_history.cpp | 5 +----
 src/GRANULAR/pair_granular.cpp           | 5 +----
 11 files changed, 7 insertions(+), 31 deletions(-)

diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
index 44708edec9..14c511c100 100644
--- a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
+++ b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_cut_dipole_cut.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "neighbor.h"
diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.cpp b/src/DIPOLE/pair_lj_cut_dipole_long.cpp
index 071dbaeb02..fe020ed2e6 100644
--- a/src/DIPOLE/pair_lj_cut_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_cut_dipole_long.cpp
@@ -12,9 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_cut_dipole_long.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp
index 1391cc1a1a..5e7819c2f4 100644
--- a/src/DIPOLE/pair_lj_long_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp
@@ -16,9 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_long_dipole_long.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "math_const.h"
 #include "math_vector.h"
@@ -26,12 +25,9 @@
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
-#include "integrate.h"
-#include "respa.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/GRANULAR/fix_freeze.cpp b/src/GRANULAR/fix_freeze.cpp
index e2345bdf19..1df5c9d0a8 100644
--- a/src/GRANULAR/fix_freeze.cpp
+++ b/src/GRANULAR/fix_freeze.cpp
@@ -12,11 +12,11 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_freeze.h"
+#include <mpi.h>
 #include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
-#include "comm.h"
 #include "respa.h"
 #include "error.h"
 
diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index 0fe7493127..3b1bbcef35 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_pour.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index b0fbc0c2b8..e7464a78a9 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -18,13 +18,11 @@
 
 #include "fix_wall_gran.h"
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "domain.h"
 #include "update.h"
 #include "force.h"
-#include "pair.h"
 #include "modify.h"
 #include "respa.h"
 #include "math_const.h"
diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp
index 97e889ddcc..a4b798d6aa 100644
--- a/src/GRANULAR/fix_wall_gran_region.cpp
+++ b/src/GRANULAR/fix_wall_gran_region.cpp
@@ -16,18 +16,12 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_wall_gran_region.h"
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "region.h"
 #include "atom.h"
 #include "domain.h"
 #include "update.h"
-#include "force.h"
 #include "pair.h"
-#include "modify.h"
-#include "respa.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 #include "comm.h"
@@ -35,7 +29,6 @@
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
-using namespace MathConst;
 
 // same as FixWallGran
 
diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp
index e303089e56..4a362c0928 100644
--- a/src/GRANULAR/pair_gran_hertz_history.cpp
+++ b/src/GRANULAR/pair_gran_hertz_history.cpp
@@ -17,8 +17,6 @@
 
 #include "pair_gran_hertz_history.h"
 #include <cmath>
-#include <cstdlib>
-#include <cstdio>
 #include <cstring>
 #include "atom.h"
 #include "update.h"
diff --git a/src/GRANULAR/pair_gran_hooke.cpp b/src/GRANULAR/pair_gran_hooke.cpp
index a30aa0bb6c..d4be320554 100644
--- a/src/GRANULAR/pair_gran_hooke.cpp
+++ b/src/GRANULAR/pair_gran_hooke.cpp
@@ -17,8 +17,6 @@
 
 #include "pair_gran_hooke.h"
 #include <cmath>
-#include <cstdio>
-#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "fix.h"
diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp
index f832fdfac3..771a5566df 100644
--- a/src/GRANULAR/pair_gran_hooke_history.cpp
+++ b/src/GRANULAR/pair_gran_hooke_history.cpp
@@ -16,13 +16,10 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_gran_hooke_history.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "atom_vec.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 942587a676..e7b4c01f5e 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -17,13 +17,10 @@ See the README file in the top-level LAMMPS directory.
 ----------------------------------------------------------------------- */
 
 #include "pair_granular.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
-#include <cstdio>
 #include <cstring>
 #include "atom.h"
-#include "atom_vec.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "modify.h"

From 61ed3b65b75c3781bce511cc00ff298b023965ab Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 6 Jul 2019 10:20:13 -0400
Subject: [PATCH 425/760] clean up includes in KSPACE package

---
 src/KSPACE/ewald.cpp                       |  3 ---
 src/KSPACE/ewald_dipole.cpp                |  5 -----
 src/KSPACE/ewald_dipole_spin.cpp           |  7 -------
 src/KSPACE/ewald_disp.cpp                  |  2 --
 src/KSPACE/gridcomm.cpp                    |  2 --
 src/KSPACE/msm.cpp                         |  2 --
 src/KSPACE/msm_cg.cpp                      |  5 -----
 src/KSPACE/pair_born_coul_long.cpp         |  2 --
 src/KSPACE/pair_born_coul_msm.cpp          |  6 ------
 src/KSPACE/pair_coul_long.cpp              |  6 +-----
 src/KSPACE/pair_coul_msm.cpp               |  7 -------
 src/KSPACE/pair_lj_charmm_coul_long.cpp    |  3 ---
 src/KSPACE/pair_lj_charmm_coul_msm.cpp     |  7 -------
 src/KSPACE/pair_lj_charmmfsw_coul_long.cpp |  4 ----
 src/KSPACE/pair_lj_cut_coul_long.cpp       |  3 ---
 src/KSPACE/pair_lj_cut_coul_msm.cpp        |  9 ---------
 src/KSPACE/pair_lj_cut_tip4p_long.cpp      |  7 +------
 src/KSPACE/pair_lj_long_coul_long.cpp      |  4 +---
 src/KSPACE/pair_lj_long_tip4p_long.cpp     |  7 +------
 src/KSPACE/pair_tip4p_long.cpp             |  7 +------
 src/KSPACE/pppm.cpp                        |  2 --
 src/KSPACE/pppm_cg.cpp                     |  2 +-
 src/KSPACE/pppm_dipole.cpp                 |  5 -----
 src/KSPACE/pppm_dipole_spin.cpp            | 10 ----------
 src/KSPACE/pppm_disp.cpp                   |  2 --
 src/KSPACE/pppm_disp_tip4p.cpp             |  1 -
 src/KSPACE/pppm_stagger.cpp                |  3 ---
 src/KSPACE/pppm_tip4p.cpp                  |  2 +-
 src/KSPACE/remap.cpp                       |  1 +
 29 files changed, 8 insertions(+), 118 deletions(-)

diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp
index aad0e364d0..d74d90b0d6 100644
--- a/src/KSPACE/ewald.cpp
+++ b/src/KSPACE/ewald.cpp
@@ -20,9 +20,6 @@
 
 #include "ewald.h"
 #include <mpi.h>
-#include <cstdlib>
-#include <cstdio>
-#include <cstring>
 #include <cmath>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index 53bac0637f..c3442beef5 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -17,8 +17,6 @@
 
 #include "ewald_dipole.h"
 #include <mpi.h>
-#include <cstdlib>
-#include <cstdio>
 #include <cstring>
 #include <cmath>
 #include "atom.h"
@@ -32,9 +30,6 @@
 #include "error.h"
 #include "update.h"
 
-#include "math_const.h"
-#include "math_special.h"
-
 using namespace LAMMPS_NS;
 using namespace MathConst;
 using namespace MathSpecial;
diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp
index 2b6c95f174..e7d67680a1 100644
--- a/src/KSPACE/ewald_dipole_spin.cpp
+++ b/src/KSPACE/ewald_dipole_spin.cpp
@@ -17,8 +17,6 @@
 
 #include "ewald_dipole_spin.h"
 #include <mpi.h>
-#include <cstdlib>
-#include <cstdio>
 #include <cstring>
 #include <cmath>
 #include "atom.h"
@@ -27,17 +25,12 @@
 #include "pair.h"
 #include "domain.h"
 #include "math_const.h"
-#include "math_special.h"
 #include "memory.h"
 #include "error.h"
 #include "update.h"
 
-#include "math_const.h"
-#include "math_special.h"
-
 using namespace LAMMPS_NS;
 using namespace MathConst;
-using namespace MathSpecial;
 
 #define SMALL 0.00001
 
diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp
index c775056dd8..a7ac66fdd3 100644
--- a/src/KSPACE/ewald_disp.cpp
+++ b/src/KSPACE/ewald_disp.cpp
@@ -18,8 +18,6 @@
 #include "ewald_disp.h"
 #include <mpi.h>
 #include <cstring>
-#include <cstdio>
-#include <cstdlib>
 #include <cmath>
 #include "math_vector.h"
 #include "math_const.h"
diff --git a/src/KSPACE/gridcomm.cpp b/src/KSPACE/gridcomm.cpp
index 552d80daab..368e7370fe 100644
--- a/src/KSPACE/gridcomm.cpp
+++ b/src/KSPACE/gridcomm.cpp
@@ -13,10 +13,8 @@
 
 #include "gridcomm.h"
 #include <mpi.h>
-#include "comm.h"
 #include "kspace.h"
 #include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp
index bc5360dcd2..81dbabdbbd 100644
--- a/src/KSPACE/msm.cpp
+++ b/src/KSPACE/msm.cpp
@@ -18,8 +18,6 @@
 #include "msm.h"
 #include <mpi.h>
 #include <cstring>
-#include <cstdio>
-#include <cstdlib>
 #include <cmath>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp
index 22976b8442..9119d51878 100644
--- a/src/KSPACE/msm_cg.cpp
+++ b/src/KSPACE/msm_cg.cpp
@@ -18,8 +18,6 @@
 #include "msm_cg.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "gridcomm.h"
@@ -29,10 +27,7 @@
 #include "neighbor.h"
 #include "memory.h"
 
-#include "math_const.h"
-
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define OFFSET 16384
 #define SMALLQ 0.00001
diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp
index cb8360e401..e248a24ef7 100644
--- a/src/KSPACE/pair_born_coul_long.cpp
+++ b/src/KSPACE/pair_born_coul_long.cpp
@@ -17,8 +17,6 @@
 
 #include "pair_born_coul_long.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/KSPACE/pair_born_coul_msm.cpp b/src/KSPACE/pair_born_coul_msm.cpp
index deaf224334..7300cd92e0 100644
--- a/src/KSPACE/pair_born_coul_msm.cpp
+++ b/src/KSPACE/pair_born_coul_msm.cpp
@@ -17,21 +17,15 @@
 
 #include "pair_born_coul_msm.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
 #include "kspace.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp
index cb45b7a906..7cedf3d003 100644
--- a/src/KSPACE/pair_coul_long.cpp
+++ b/src/KSPACE/pair_coul_long.cpp
@@ -16,9 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_coul_long.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
@@ -26,9 +25,6 @@
 #include "kspace.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/KSPACE/pair_coul_msm.cpp b/src/KSPACE/pair_coul_msm.cpp
index 2173171e79..0917bb9275 100644
--- a/src/KSPACE/pair_coul_msm.cpp
+++ b/src/KSPACE/pair_coul_msm.cpp
@@ -17,18 +17,11 @@
 
 #include "pair_coul_msm.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
 #include "kspace.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp
index 3ad14c8ea7..751ee77388 100644
--- a/src/KSPACE/pair_lj_charmm_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp
@@ -17,15 +17,12 @@
 
 #include "pair_lj_charmm_coul_long.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.cpp b/src/KSPACE/pair_lj_charmm_coul_msm.cpp
index 2d1775802f..804ae5919d 100644
--- a/src/KSPACE/pair_lj_charmm_coul_msm.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_msm.cpp
@@ -17,19 +17,12 @@
 
 #include "pair_lj_charmm_coul_msm.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
 #include "kspace.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
index 7f32613cba..494a349768 100644
--- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
@@ -21,16 +21,12 @@
 
 #include "pair_lj_charmmfsw_coul_long.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "update.h"
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp
index 59f4766fa3..7921c814c3 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long.cpp
@@ -17,15 +17,12 @@
 
 #include "pair_lj_cut_coul_long.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/KSPACE/pair_lj_cut_coul_msm.cpp b/src/KSPACE/pair_lj_cut_coul_msm.cpp
index 1305d485da..f8021cc180 100644
--- a/src/KSPACE/pair_lj_cut_coul_msm.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_msm.cpp
@@ -17,25 +17,16 @@
 
 #include "pair_lj_cut_coul_msm.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp
index cd9b3c032d..c98092f19b 100644
--- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp
@@ -17,9 +17,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_cut_tip4p_long.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "angle.h"
 #include "atom.h"
@@ -27,12 +26,8 @@
 #include "comm.h"
 #include "domain.h"
 #include "force.h"
-#include "kspace.h"
-#include "update.h"
-#include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index 46dbb60a96..610fc4e89b 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -18,9 +18,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_long_coul_long.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "math_vector.h"
 #include "atom.h"
@@ -31,7 +30,6 @@
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp
index 5a1e347c78..08409dce72 100644
--- a/src/KSPACE/pair_lj_long_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp
@@ -17,9 +17,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_long_tip4p_long.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "angle.h"
 #include "atom.h"
@@ -27,12 +26,8 @@
 #include "comm.h"
 #include "domain.h"
 #include "force.h"
-#include "kspace.h"
-#include "update.h"
-#include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp
index deb8662a8b..2c47f42beb 100644
--- a/src/KSPACE/pair_tip4p_long.cpp
+++ b/src/KSPACE/pair_tip4p_long.cpp
@@ -17,9 +17,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_tip4p_long.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "angle.h"
 #include "atom.h"
@@ -27,12 +26,8 @@
 #include "comm.h"
 #include "domain.h"
 #include "force.h"
-#include "kspace.h"
-#include "update.h"
-#include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index ae545c5c27..90db943750 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -21,8 +21,6 @@
 #include "pppm.h"
 #include <mpi.h>
 #include <cstring>
-#include <cstdio>
-#include <cstdlib>
 #include <cmath>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp
index f9bd7b0cb4..bd23dedef1 100644
--- a/src/KSPACE/pppm_cg.cpp
+++ b/src/KSPACE/pppm_cg.cpp
@@ -18,7 +18,6 @@
 #include "pppm_cg.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "gridcomm.h"
@@ -28,6 +27,7 @@
 #include "neighbor.h"
 #include "memory.h"
 #include "math_const.h"
+#include "remap.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp
index ad03b8205a..0eb761d9be 100644
--- a/src/KSPACE/pppm_dipole.cpp
+++ b/src/KSPACE/pppm_dipole.cpp
@@ -18,17 +18,12 @@
 #include "pppm_dipole.h"
 #include <mpi.h>
 #include <cstring>
-#include <cstdio>
-#include <cstdlib>
 #include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "gridcomm.h"
-#include "neighbor.h"
 #include "force.h"
 #include "pair.h"
-#include "bond.h"
-#include "angle.h"
 #include "domain.h"
 #include "fft3d_wrap.h"
 #include "remap_wrap.h"
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index 2c96eadde1..9e9f07322c 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -18,30 +18,20 @@
 #include "pppm_dipole_spin.h"
 #include <mpi.h>
 #include <cstring>
-#include <cstdio>
-#include <cstdlib>
-#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "gridcomm.h"
-#include "neighbor.h"
 #include "force.h"
 #include "pair.h"
-#include "bond.h"
-#include "angle.h"
 #include "domain.h"
-#include "fft3d_wrap.h"
-#include "remap_wrap.h"
 #include "memory.h"
 #include "error.h"
 #include "update.h"
 
 #include "math_const.h"
-#include "math_special.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
-using namespace MathSpecial;
 
 #define MAXORDER 7
 #define OFFSET 16384
diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp
index 22e570049c..d936025d04 100644
--- a/src/KSPACE/pppm_disp.cpp
+++ b/src/KSPACE/pppm_disp.cpp
@@ -19,8 +19,6 @@
 #include "pppm_disp.h"
 #include <mpi.h>
 #include <cstring>
-#include <cstdio>
-#include <cstdlib>
 #include <cmath>
 #include "math_const.h"
 #include "atom.h"
diff --git a/src/KSPACE/pppm_disp_tip4p.cpp b/src/KSPACE/pppm_disp_tip4p.cpp
index 36e6159131..bc46152e2b 100644
--- a/src/KSPACE/pppm_disp_tip4p.cpp
+++ b/src/KSPACE/pppm_disp_tip4p.cpp
@@ -22,7 +22,6 @@
 #include "atom.h"
 #include "domain.h"
 #include "force.h"
-#include "memory.h"
 #include "error.h"
 #include "math_const.h"
 
diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp
index 5c2e2a6098..7b708d0355 100644
--- a/src/KSPACE/pppm_stagger.cpp
+++ b/src/KSPACE/pppm_stagger.cpp
@@ -18,12 +18,9 @@
 #include "pppm_stagger.h"
 #include <mpi.h>
 #include <cstring>
-#include <cstdio>
-#include <cstdlib>
 #include <cmath>
 #include "atom.h"
 #include "gridcomm.h"
-#include "force.h"
 #include "domain.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp
index 52a1fb3787..f664a0dca3 100644
--- a/src/KSPACE/pppm_tip4p.cpp
+++ b/src/KSPACE/pppm_tip4p.cpp
@@ -16,11 +16,11 @@
 ------------------------------------------------------------------------- */
 
 #include "pppm_tip4p.h"
+#include <mpi.h>
 #include <cmath>
 #include "atom.h"
 #include "domain.h"
 #include "force.h"
-#include "memory.h"
 #include "error.h"
 #include "math_const.h"
 
diff --git a/src/KSPACE/remap.cpp b/src/KSPACE/remap.cpp
index 85fe78c9d7..d4cfdea2b0 100644
--- a/src/KSPACE/remap.cpp
+++ b/src/KSPACE/remap.cpp
@@ -12,6 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "remap.h"
+#include <mpi.h>
 #include <cstdio>
 #include <cstdlib>
 

From 35e2401099f2332e1a65d3a26c23fe685e1b06e5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Jul 2019 03:56:44 -0400
Subject: [PATCH 426/760] clean up includes in MANYBODY package

---
 src/MANYBODY/fix_qeq_comb.cpp         |   3 -
 src/MANYBODY/pair_adp.cpp             |   2 +-
 src/MANYBODY/pair_airebo.cpp          |   5 --
 src/MANYBODY/pair_airebo.h            |   1 -
 src/MANYBODY/pair_airebo_morse.cpp    |   2 -
 src/MANYBODY/pair_atm.cpp             |   1 +
 src/MANYBODY/pair_bop.cpp             |   7 +-
 src/MANYBODY/pair_bop.h               | 100 +++++++++++---------------
 src/MANYBODY/pair_comb.cpp            |   3 +-
 src/MANYBODY/pair_comb.h              |   1 -
 src/MANYBODY/pair_comb3.cpp           |   4 +-
 src/MANYBODY/pair_comb3.h             |   1 -
 src/MANYBODY/pair_eam.cpp             |   2 +-
 src/MANYBODY/pair_eam_alloy.cpp       |   3 +-
 src/MANYBODY/pair_eam_cd.cpp          |   3 +-
 src/MANYBODY/pair_eam_fs.cpp          |   3 +-
 src/MANYBODY/pair_eim.cpp             |   3 +-
 src/MANYBODY/pair_gw.cpp              |   2 +-
 src/MANYBODY/pair_gw_zbl.cpp          |   5 +-
 src/MANYBODY/pair_lcbop.cpp           |  23 +-----
 src/MANYBODY/pair_lcbop.h             |   1 -
 src/MANYBODY/pair_nb3b_harmonic.cpp   |   4 +-
 src/MANYBODY/pair_polymorphic.cpp     |   5 +-
 src/MANYBODY/pair_rebo.cpp            |   2 +-
 src/MANYBODY/pair_sw.cpp              |  10 ++-
 src/MANYBODY/pair_tersoff.cpp         |   2 +-
 src/MANYBODY/pair_tersoff_mod.cpp     |   8 +--
 src/MANYBODY/pair_tersoff_mod_c.cpp   |   8 +--
 src/MANYBODY/pair_tersoff_zbl.cpp     |   7 +-
 src/MANYBODY/pair_vashishta.cpp       |  10 ++-
 src/MANYBODY/pair_vashishta_table.cpp |   9 +--
 31 files changed, 76 insertions(+), 164 deletions(-)

diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp
index 9e9bbcc9d6..2f324bf097 100644
--- a/src/MANYBODY/fix_qeq_comb.cpp
+++ b/src/MANYBODY/fix_qeq_comb.cpp
@@ -18,13 +18,10 @@
 #include "fix_qeq_comb.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "pair_comb.h"
 #include "pair_comb3.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp
index 8051f97634..64c778659c 100644
--- a/src/MANYBODY/pair_adp.cpp
+++ b/src/MANYBODY/pair_adp.cpp
@@ -17,8 +17,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_adp.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index fd2016b7a7..818663222f 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -22,26 +22,21 @@
 
 #include "pair_airebo.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include <mpi.h>
 #include "atom.h"
 #include "neighbor.h"
 #include "force.h"
 #include "comm.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "my_page.h"
-#include "math_const.h"
 #include "math_special.h"
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace MathSpecial;
 
 #define MAXLINE 1024
diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h
index 8e92807afb..04d3fc399f 100644
--- a/src/MANYBODY/pair_airebo.h
+++ b/src/MANYBODY/pair_airebo.h
@@ -21,7 +21,6 @@ PairStyle(airebo,PairAIREBO)
 #define LMP_PAIR_AIREBO_H
 
 #include "pair.h"
-#include "my_page.h"
 #include <cmath>
 #include "math_const.h"
 
diff --git a/src/MANYBODY/pair_airebo_morse.cpp b/src/MANYBODY/pair_airebo_morse.cpp
index a39f7df82e..121f9557fd 100644
--- a/src/MANYBODY/pair_airebo_morse.cpp
+++ b/src/MANYBODY/pair_airebo_morse.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_airebo_morse.h"
-#include "force.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp
index ba68033721..e604f44003 100644
--- a/src/MANYBODY/pair_atm.cpp
+++ b/src/MANYBODY/pair_atm.cpp
@@ -16,6 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_atm.h"
+#include <mpi.h>
 #include <cmath>
 #include "atom.h"
 #include "citeme.h"
diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index 27c24ce3d7..38c33e5963 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -34,22 +34,17 @@
 
 #include "pair_bop.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
+#include <cctype>
 #include <mpi.h>
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "force.h"
 #include "comm.h"
-#include "domain.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "memory.h"
 #include "error.h"
-#include <cctype>
 
 using namespace LAMMPS_NS;
 
diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h
index 3bd9b8cea9..eca0ec52b8 100644
--- a/src/MANYBODY/pair_bop.h
+++ b/src/MANYBODY/pair_bop.h
@@ -26,8 +26,6 @@ PairStyle(bop,PairBOP)
 #define LMP_PAIR_BOP_H
 
 #include "pair.h"
-#include <ctime>
-#include "update.h"
 
 namespace LAMMPS_NS {
 
@@ -44,20 +42,20 @@ class PairBOP : public Pair {
 
  private:
   int me;
-  int maxneigh;                    // maximum size of neighbor list on this processor
-  int maxneigh3;                    // maximum size of neighbor list on this processor
-  int update_list;                 // check for changing maximum size of neighbor list
-  int maxbopn;                     // maximum size of bop neighbor list for allocation
-  int maxnall;                     // maximum size of bop neighbor list for allocation
-  int *map;                        // mapping from atom types to elements
-  int nelements;                   // # of unique elments
-  int nr;                     // increments for the BOP pair potential
-  int ntheta;                     // increments for the angle function
-  int npower;                     // power of the angular function
-  int nBOt;                   // second BO increments
-  int bop_types;                   // number of elments in potential
-  int npairs;                      // number of element pairs
-  char **elements;                   // names of unique elements
+  int maxneigh;                 // maximum size of neighbor list on this processor
+  int maxneigh3;                // maximum size of neighbor list on this processor
+  int update_list;              // check for changing maximum size of neighbor list
+  int maxbopn;                  // maximum size of bop neighbor list for allocation
+  int maxnall;                  // maximum size of bop neighbor list for allocation
+  int *map;                     // mapping from atom types to elements
+  int nelements;                // # of unique elments
+  int nr;                       // increments for the BOP pair potential
+  int ntheta;                   // increments for the angle function
+  int npower;                   // power of the angular function
+  int nBOt;                     // second BO increments
+  int bop_types;                // number of elments in potential
+  int npairs;                   // number of element pairs
+  char **elements;              // names of unique elements
   int ***elem2param;
   int nparams;
   int bop_step;
@@ -66,23 +64,22 @@ class PairBOP : public Pair {
   int allocate_neigh;
   int nb_pi,nb_sg;
   int ago1;
-//  int cnt1;
 
-  int *BOP_index;                 // index for neighbor list position
-  int *BOP_total;                 // index for neighbor list position
-  int *BOP_index3;                 // index for neighbor list position
-  int *BOP_total3;                 // index for neighbor list position
-  int *neigh_index;                 // index for neighbor list position
-  int *neigh_index3;                 // index for neighbor list position
-  int neigh_total;                // total number of neighbors stored
-  int neigh_total3;                // total number of neighbors stored
-  int *cos_index;                 // index for neighbor cosine if not using on the fly
-  int *neigh_flag;                 // index for neighbor cosine if not using on the fly
-  int *neigh_flag3;                 // index for neighbor cosine if not using on the fly
-  int cos_total;                  // number of cosines stored if not using on the fly
-  int neigh_ct;                  //  limit for large arrays
+  int *BOP_index;               // index for neighbor list position
+  int *BOP_total;               // index for neighbor list position
+  int *BOP_index3;              // index for neighbor list position
+  int *BOP_total3;              // index for neighbor list position
+  int *neigh_index;             // index for neighbor list position
+  int *neigh_index3;            // index for neighbor list position
+  int neigh_total;              // total number of neighbors stored
+  int neigh_total3;             // total number of neighbors stored
+  int *cos_index;               // index for neighbor cosine if not using on the fly
+  int *neigh_flag;              // index for neighbor cosine if not using on the fly
+  int *neigh_flag3;             // index for neighbor cosine if not using on the fly
+  int cos_total;                // number of cosines stored if not using on the fly
+  int neigh_ct;                 // limit for large arrays
 
-/*Parameters variables*/
+  // Parameters variables
 
   int ncutoff,nfunc;
   int a_flag;
@@ -98,51 +95,50 @@ class PairBOP : public Pair {
   double beta3,rsmall,rbig,rcore;
   char **words;
 
-  double cutmax;                //max cutoff for all elements
-  int otfly;                        //Defines whether to do on the fly
-                                //calculations of angles and distances
-                                //on the fly will slow down calculations
-                                //but requires less memory on = 1, off=0
+  double cutmax;                // max cutoff for all elements
+  int otfly;                    // Defines whether to do on the fly
+                                // calculations of angles and distances
+                                // on the fly will slow down calculations
+                                // but requires less memory on = 1, off=0
 
-/* Neigh variables */
+  //  Neigh variables
 
   double *rcut,*rcut3,*dr,*rdr,*dr3,*rdr3;
   double *rcutsq,*rcutsq3;
   double **disij,*rij;
   double rcutall,rctroot;
 
-/*Triple variables */
+  // Triple variables
 
   double *cosAng,***dcosAng,***dcAng;
 
-/*Double variables */
+  // Double variables
 
   double *betaS,*dBetaS,*betaP;
   double *dBetaP,*repul,*dRepul;
 
-/*Sigma variables */
+  // Sigma variables
 
   int *itypeSigBk,nSigBk;
   double sigB,sigB_0;
   double sigB1;
 
-
-/*Pi variables */
+  // Pi variables
 
   int *itypePiBk,nPiBk;
   double piB,piB_0;
 
-/*Grids1 variables */
+  // Grids1 variables
 
   double **pBetaS,**pBetaS1,**pBetaS2,**pBetaS3;
   double **pBetaS4,**pBetaS5,**pBetaS6;
 
-/*Grids2 variables */
+  // Grids2 variables
 
   double **pBetaP,**pBetaP1,**pBetaP2,**pBetaP3;
   double **pBetaP4,**pBetaP5,**pBetaP6;
 
-/*Grids3 variables */
+  // Grids3 variables
 
   double **pRepul,**pRepul1,**pRepul2,**pRepul3;
   double **pRepul4,**pRepul5,**pRepul6;
@@ -155,13 +151,13 @@ class PairBOP : public Pair {
   double ****gfunc4,****gfunc5,****gfunc6;
   double dtheta,rdtheta;
 
-/*Grids4 variables */
+  // Grids4 variables
 
   double **FsigBO,**FsigBO1,**FsigBO2,**FsigBO3;
   double **FsigBO4,**FsigBO5,**FsigBO6;
   double dBO,rdBO;
 
-/* End of BOP variables */
+  // End of BOP variables
 
   double **rcmin,**rcmax,**rcmaxp;
   struct B_PI{
@@ -211,14 +207,6 @@ class PairBOP : public Pair {
   void memory_theta_destroy();
   void memory_theta_grow();
   double cutoff(double, double, int, double);
-/*
-  double betaSfunc(int, double);
-  double dBetaSfunc(int, double, double, double);
-  double betaPfunc(int, double);
-  double dBetaPfunc(int, double, double, double);
-  double repulfunc(int, double);
-  double dRepulfunc(int, double, double, double);
-*/
 
   void read_table(char *);
   void allocate();
@@ -229,9 +217,7 @@ class PairBOP : public Pair {
   void grow_pi(int,int);
   void grow_sigma(int,int);
 };
-
 }
-
 #endif
 #endif
 
diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp
index b9a17eeb35..2fc4caec7b 100644
--- a/src/MANYBODY/pair_comb.cpp
+++ b/src/MANYBODY/pair_comb.cpp
@@ -19,8 +19,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_comb.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
@@ -30,7 +30,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "group.h"
-#include "update.h"
 #include "my_page.h"
 #include "math_const.h"
 #include "memory.h"
diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h
index c798d5f347..19788dfab1 100644
--- a/src/MANYBODY/pair_comb.h
+++ b/src/MANYBODY/pair_comb.h
@@ -21,7 +21,6 @@ PairStyle(comb,PairComb)
 #define LMP_PAIR_COMB_H
 
 #include "pair.h"
-#include "my_page.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index 846ef7d4b9..6f1732dbb7 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -18,18 +18,18 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_comb3.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
+#include "my_page.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "group.h"
-#include "update.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h
index 5d7e5d6beb..210f843139 100644
--- a/src/MANYBODY/pair_comb3.h
+++ b/src/MANYBODY/pair_comb3.h
@@ -21,7 +21,6 @@ PairStyle(comb3,PairComb3)
 #define LMP_PAIR_COMB3_H
 
 #include "pair.h"
-#include "my_page.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index e6476b78c5..acb0e654d8 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -16,8 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_eam.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp
index 7aae786720..5b7f9877d7 100644
--- a/src/MANYBODY/pair_eam_alloy.cpp
+++ b/src/MANYBODY/pair_eam_alloy.cpp
@@ -16,8 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_eam_alloy.h"
-#include <cstdio>
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/MANYBODY/pair_eam_cd.cpp b/src/MANYBODY/pair_eam_cd.cpp
index 55ad597cce..28004eae7f 100644
--- a/src/MANYBODY/pair_eam_cd.cpp
+++ b/src/MANYBODY/pair_eam_cd.cpp
@@ -18,14 +18,13 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_eam_cd.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp
index 7b13988d0c..7e00783922 100644
--- a/src/MANYBODY/pair_eam_fs.cpp
+++ b/src/MANYBODY/pair_eam_fs.cpp
@@ -16,8 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_eam_fs.h"
-#include <cstdio>
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp
index 58cb1fd2e0..dd65d92cdd 100644
--- a/src/MANYBODY/pair_eim.cpp
+++ b/src/MANYBODY/pair_eim.cpp
@@ -16,9 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_eim.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "force.h"
diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp
index 07e9201f94..667311812b 100644
--- a/src/MANYBODY/pair_gw.cpp
+++ b/src/MANYBODY/pair_gw.cpp
@@ -17,8 +17,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_gw.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
diff --git a/src/MANYBODY/pair_gw_zbl.cpp b/src/MANYBODY/pair_gw_zbl.cpp
index cd83727ed3..d39bf53b99 100644
--- a/src/MANYBODY/pair_gw_zbl.cpp
+++ b/src/MANYBODY/pair_gw_zbl.cpp
@@ -17,15 +17,12 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_gw_zbl.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "update.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
 #include "force.h"
 #include "comm.h"
 #include "memory.h"
diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp
index b0240978a9..873a675cd9 100644
--- a/src/MANYBODY/pair_lcbop.cpp
+++ b/src/MANYBODY/pair_lcbop.cpp
@@ -17,26 +17,20 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lcbop.h"
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
-#include "neighbor.h"
-#include "neigh_request.h"
 #include "force.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "my_page.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define MAXLINE 1024
 #define TOL 1.0e-9
@@ -1099,19 +1093,6 @@ void PairLCBOP::read_file(char *filename)
    init coefficients for TF_conj
 ------------------------------------------------------------------------- */
 
-#include <iostream>
-#include <fstream>
-#include <functional>
-template< class function > void print_function( double x_0, double x_1, size_t n, function f, std::ostream &stream ) {
-  double dx = (x_1-x_0)/n;
-  for( double x=x_0; x<=x_1+0.0001; x+=dx ) {
-    double f_val, df;
-    f_val = f(x, &df);
-    stream << x << " " << f_val << "   " << df << std::endl;
-  }
-  stream << std::endl;
-}
-
 void PairLCBOP::spline_init() {
   for( size_t N_conj_ij=0; N_conj_ij<2; N_conj_ij++ ) // N_conj_ij
   for( size_t N_ij=0; N_ij<4-1; N_ij++ )
diff --git a/src/MANYBODY/pair_lcbop.h b/src/MANYBODY/pair_lcbop.h
index 0d7c7a51b1..c7a7fab46d 100644
--- a/src/MANYBODY/pair_lcbop.h
+++ b/src/MANYBODY/pair_lcbop.h
@@ -21,7 +21,6 @@ PairStyle(lcbop,PairLCBOP)
 #define LMP_PAIR_LCBOP_H
 
 #include "pair.h"
-#include "my_page.h"
 #include <cmath>
 #include "math_const.h"
 
diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp
index ac20c3e61f..92456790cc 100644
--- a/src/MANYBODY/pair_nb3b_harmonic.cpp
+++ b/src/MANYBODY/pair_nb3b_harmonic.cpp
@@ -17,8 +17,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_nb3b_harmonic.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
@@ -26,8 +26,6 @@
 #include "neigh_request.h"
 #include "force.h"
 #include "comm.h"
-#include "memory.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp
index 0cca50823d..d3964b292c 100644
--- a/src/MANYBODY/pair_polymorphic.cpp
+++ b/src/MANYBODY/pair_polymorphic.cpp
@@ -17,8 +17,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_polymorphic.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
@@ -30,10 +30,7 @@
 #include "memory.h"
 #include "error.h"
 
-#include "math_const.h"
-
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define MAXLINE 1024
 #define DELTA 4
diff --git a/src/MANYBODY/pair_rebo.cpp b/src/MANYBODY/pair_rebo.cpp
index e07a1b3495..06357d8368 100644
--- a/src/MANYBODY/pair_rebo.cpp
+++ b/src/MANYBODY/pair_rebo.cpp
@@ -26,7 +26,7 @@ PairREBO::PairREBO(LAMMPS *lmp) : PairAIREBO(lmp) {
    global settings
 ------------------------------------------------------------------------- */
 
-void PairREBO::settings(int narg, char **/*arg*/)
+void PairREBO::settings(int narg, char ** /* arg */)
 {
   if (narg != 0) error->all(FLERR,"Illegal pair_style command");
 
diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index ea47fc97c3..f1d1a6fa9f 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -16,20 +16,18 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_sw.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "neighbor.h"
-#include "neigh_request.h"
-#include "force.h"
 #include "comm.h"
+#include "error.h"
+#include "force.h"
 #include "memory.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "memory.h"
-#include "error.h"
+#include "neigh_request.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp
index 9d7f804f9a..62c74576e0 100644
--- a/src/MANYBODY/pair_tersoff.cpp
+++ b/src/MANYBODY/pair_tersoff.cpp
@@ -16,8 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_tersoff.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp
index df3c41fc33..698dd8fa03 100644
--- a/src/MANYBODY/pair_tersoff_mod.cpp
+++ b/src/MANYBODY/pair_tersoff_mod.cpp
@@ -17,21 +17,17 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_tersoff_mod.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
 #include "force.h"
 #include "comm.h"
+#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
-#include "math_const.h"
-
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp
index d34291f6cd..6c2c4f4e7a 100644
--- a/src/MANYBODY/pair_tersoff_mod_c.cpp
+++ b/src/MANYBODY/pair_tersoff_mod_c.cpp
@@ -16,23 +16,17 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_tersoff_mod_c.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
 #include "force.h"
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
 
-#include "math_const.h"
-
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define MAXLINE 1024
 #define DELTA 4
diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp
index 6a8aa40782..ab06e6ec31 100644
--- a/src/MANYBODY/pair_tersoff_zbl.cpp
+++ b/src/MANYBODY/pair_tersoff_zbl.cpp
@@ -17,21 +17,18 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_tersoff_zbl.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "update.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
 #include "force.h"
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
-
 #include "math_const.h"
+
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp
index 5055dadfaf..13b44c58a4 100644
--- a/src/MANYBODY/pair_vashishta.cpp
+++ b/src/MANYBODY/pair_vashishta.cpp
@@ -17,20 +17,18 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_vashishta.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "neighbor.h"
-#include "neigh_request.h"
-#include "force.h"
 #include "comm.h"
+#include "error.h"
+#include "force.h"
 #include "memory.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "memory.h"
-#include "error.h"
+#include "neigh_request.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/MANYBODY/pair_vashishta_table.cpp b/src/MANYBODY/pair_vashishta_table.cpp
index 726e0f83f1..bf39183b9d 100644
--- a/src/MANYBODY/pair_vashishta_table.cpp
+++ b/src/MANYBODY/pair_vashishta_table.cpp
@@ -16,20 +16,13 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_vashishta_table.h"
-#include <cmath>
 #include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "atom.h"
-#include "neighbor.h"
-#include "neigh_request.h"
+#include "error.h"
 #include "force.h"
 #include "comm.h"
 #include "memory.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 

From e5af9db84c7aee6f86e8cb1598fd99e65c4689d0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Jul 2019 11:49:13 -0400
Subject: [PATCH 427/760] clean up includes in MC and MISC package

---
 src/MC/fix_atom_swap.cpp              | 11 ++---------
 src/MC/fix_bond_break.cpp             |  4 ----
 src/MC/fix_bond_create.cpp            |  3 ---
 src/MC/fix_gcmc.cpp                   |  1 -
 src/MC/fix_tfmc.cpp                   |  1 -
 src/MC/pair_dsmc.cpp                  |  4 +---
 src/MISC/compute_msd_nongauss.cpp     |  3 +--
 src/MISC/compute_ti.cpp               |  1 -
 src/MISC/dump_xtc.cpp                 |  1 -
 src/MISC/fix_deposit.cpp              |  2 +-
 src/MISC/fix_efield.cpp               |  3 +--
 src/MISC/fix_evaporate.cpp            |  4 +---
 src/MISC/fix_gld.cpp                  |  5 +----
 src/MISC/fix_oneway.cpp               |  1 -
 src/MISC/fix_orient_bcc.cpp           |  1 -
 src/MISC/fix_orient_fcc.cpp           |  1 -
 src/MISC/fix_thermal_conductivity.cpp |  2 --
 src/MISC/fix_ttm.cpp                  |  2 --
 src/MISC/fix_viscosity.cpp            |  3 +--
 src/MISC/pair_nm_cut.cpp              |  3 +--
 src/MISC/pair_nm_cut_coul_cut.cpp     |  3 +--
 src/MISC/pair_nm_cut_coul_long.cpp    |  6 +-----
 src/MISC/xdr_compat.cpp               |  1 -
 src/MISC/xdr_compat.h                 |  1 -
 24 files changed, 12 insertions(+), 55 deletions(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index c14efcca46..9a4a0b6a7f 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -17,13 +17,12 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_atom_swap.h"
+#include <mpi.h>
 #include <cmath>
+#include <cctype>
 #include <cfloat>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "atom_vec.h"
-#include "atom_vec_hybrid.h"
 #include "update.h"
 #include "modify.h"
 #include "fix.h"
@@ -40,18 +39,12 @@
 #include "dihedral.h"
 #include "improper.h"
 #include "kspace.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
-#include "thermo.h"
-#include "output.h"
 #include "neighbor.h"
-#include <iostream>
 
-using namespace std;
 using namespace LAMMPS_NS;
 using namespace FixConst;
-using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp
index 1b07395f1e..2ff0e4126f 100644
--- a/src/MC/fix_bond_break.cpp
+++ b/src/MC/fix_bond_break.cpp
@@ -12,18 +12,14 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_bond_break.h"
-#include <cmath>
 #include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include "update.h"
 #include "respa.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "force.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "random_mars.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp
index d2d93b67f6..3f63a22d60 100644
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -12,14 +12,11 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_bond_create.h"
-#include <cmath>
 #include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include "update.h"
 #include "respa.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "force.h"
 #include "pair.h"
 #include "comm.h"
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 8fe6042c2e..1050fd4712 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -21,7 +21,6 @@
 #include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
-#include "atom_vec_hybrid.h"
 #include "molecule.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/MC/fix_tfmc.cpp b/src/MC/fix_tfmc.cpp
index 46c5e592ae..e57f1cdf4a 100644
--- a/src/MC/fix_tfmc.cpp
+++ b/src/MC/fix_tfmc.cpp
@@ -22,7 +22,6 @@
 #include <cfloat>
 #include "atom.h"
 #include "force.h"
-#include "update.h"
 #include "group.h"
 #include "random_mars.h"
 #include "comm.h"
diff --git a/src/MC/pair_dsmc.cpp b/src/MC/pair_dsmc.cpp
index cf48706133..43bffa7e8d 100644
--- a/src/MC/pair_dsmc.cpp
+++ b/src/MC/pair_dsmc.cpp
@@ -16,10 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_dsmc.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include <climits>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/MISC/compute_msd_nongauss.cpp b/src/MISC/compute_msd_nongauss.cpp
index e02dd633cb..6123bf49af 100644
--- a/src/MISC/compute_msd_nongauss.cpp
+++ b/src/MISC/compute_msd_nongauss.cpp
@@ -16,13 +16,12 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_msd_nongauss.h"
-#include <cstring>
+#include <mpi.h>
 #include "atom.h"
 #include "update.h"
 #include "group.h"
 #include "domain.h"
 #include "fix_store.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/MISC/compute_ti.cpp b/src/MISC/compute_ti.cpp
index 266263785f..06188de238 100644
--- a/src/MISC/compute_ti.cpp
+++ b/src/MISC/compute_ti.cpp
@@ -20,7 +20,6 @@
 #include <cstring>
 #include "atom.h"
 #include "update.h"
-#include "modify.h"
 #include "domain.h"
 #include "force.h"
 #include "pair.h"
diff --git a/src/MISC/dump_xtc.cpp b/src/MISC/dump_xtc.cpp
index 7abe4c4093..1a2b71ab6d 100644
--- a/src/MISC/dump_xtc.cpp
+++ b/src/MISC/dump_xtc.cpp
@@ -24,7 +24,6 @@
 
 #include "dump_xtc.h"
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <climits>
diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp
index 22a144da60..c9d4958594 100644
--- a/src/MISC/fix_deposit.cpp
+++ b/src/MISC/fix_deposit.cpp
@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_deposit.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/MISC/fix_efield.cpp b/src/MISC/fix_efield.cpp
index 87ece82f57..5a13b93b91 100644
--- a/src/MISC/fix_efield.cpp
+++ b/src/MISC/fix_efield.cpp
@@ -17,9 +17,8 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_efield.h"
-#include <cmath>
+#include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/MISC/fix_evaporate.cpp b/src/MISC/fix_evaporate.cpp
index e2c7844853..d868254c50 100644
--- a/src/MISC/fix_evaporate.cpp
+++ b/src/MISC/fix_evaporate.cpp
@@ -12,8 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_evaporate.h"
-#include <cmath>
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
@@ -25,7 +24,6 @@
 #include "force.h"
 #include "group.h"
 #include "random_park.h"
-#include "random_mars.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/MISC/fix_gld.cpp b/src/MISC/fix_gld.cpp
index 265ee4fb09..380c038e4a 100644
--- a/src/MISC/fix_gld.cpp
+++ b/src/MISC/fix_gld.cpp
@@ -17,17 +17,14 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_gld.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstring>
-#include "math_extra.h"
 #include "atom.h"
 #include "force.h"
 #include "update.h"
 #include "respa.h"
 #include "comm.h"
-#include "input.h"
-#include "variable.h"
 #include "random_mars.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/MISC/fix_oneway.cpp b/src/MISC/fix_oneway.cpp
index fcf5a7a0bd..68a27b68be 100644
--- a/src/MISC/fix_oneway.cpp
+++ b/src/MISC/fix_oneway.cpp
@@ -22,7 +22,6 @@
 #include "error.h"
 #include "force.h"
 #include "region.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/MISC/fix_orient_bcc.cpp b/src/MISC/fix_orient_bcc.cpp
index a300631658..1453ceb317 100644
--- a/src/MISC/fix_orient_bcc.cpp
+++ b/src/MISC/fix_orient_bcc.cpp
@@ -30,7 +30,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "comm.h"
-#include "output.h"
 #include "force.h"
 #include "math_const.h"
 #include "citeme.h"
diff --git a/src/MISC/fix_orient_fcc.cpp b/src/MISC/fix_orient_fcc.cpp
index d898f95d2c..082ecaf459 100644
--- a/src/MISC/fix_orient_fcc.cpp
+++ b/src/MISC/fix_orient_fcc.cpp
@@ -27,7 +27,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "comm.h"
-#include "output.h"
 #include "force.h"
 #include "math_const.h"
 #include "citeme.h"
diff --git a/src/MISC/fix_thermal_conductivity.cpp b/src/MISC/fix_thermal_conductivity.cpp
index 8da303c8ab..d0add6fecb 100644
--- a/src/MISC/fix_thermal_conductivity.cpp
+++ b/src/MISC/fix_thermal_conductivity.cpp
@@ -17,10 +17,8 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_thermal_conductivity.h"
-#include <cmath>
 #include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/MISC/fix_ttm.cpp b/src/MISC/fix_ttm.cpp
index 06de732de6..eb9eb2620d 100644
--- a/src/MISC/fix_ttm.cpp
+++ b/src/MISC/fix_ttm.cpp
@@ -20,12 +20,10 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
 #include "domain.h"
-#include "region.h"
 #include "respa.h"
 #include "comm.h"
 #include "random_mars.h"
diff --git a/src/MISC/fix_viscosity.cpp b/src/MISC/fix_viscosity.cpp
index 52107954c2..d5a97cd4b0 100644
--- a/src/MISC/fix_viscosity.cpp
+++ b/src/MISC/fix_viscosity.cpp
@@ -17,10 +17,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_viscosity.h"
-#include <cmath>
 #include <mpi.h>
+#include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "atom.h"
 #include "domain.h"
 #include "modify.h"
diff --git a/src/MISC/pair_nm_cut.cpp b/src/MISC/pair_nm_cut.cpp
index 9b8c36da3a..a084491a78 100644
--- a/src/MISC/pair_nm_cut.cpp
+++ b/src/MISC/pair_nm_cut.cpp
@@ -16,9 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_nm_cut.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/MISC/pair_nm_cut_coul_cut.cpp b/src/MISC/pair_nm_cut_coul_cut.cpp
index 069c363817..df8a34062a 100644
--- a/src/MISC/pair_nm_cut_coul_cut.cpp
+++ b/src/MISC/pair_nm_cut_coul_cut.cpp
@@ -16,9 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_nm_cut_coul_cut.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/MISC/pair_nm_cut_coul_long.cpp b/src/MISC/pair_nm_cut_coul_long.cpp
index b3d42b05f8..4109fb0d9e 100644
--- a/src/MISC/pair_nm_cut_coul_long.cpp
+++ b/src/MISC/pair_nm_cut_coul_long.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_nm_cut_coul_long.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
-#include "update.h"
-#include "integrate.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/MISC/xdr_compat.cpp b/src/MISC/xdr_compat.cpp
index e124d52d7b..9806b0bbd2 100644
--- a/src/MISC/xdr_compat.cpp
+++ b/src/MISC/xdr_compat.cpp
@@ -1,6 +1,5 @@
 #include "xdr_compat.h"
 #include <cstdlib>
-#include <climits>
 #include <cstring>
 
 /* This file is needed for systems, that do not provide XDR support
diff --git a/src/MISC/xdr_compat.h b/src/MISC/xdr_compat.h
index 3062235080..5dfa01e0e8 100644
--- a/src/MISC/xdr_compat.h
+++ b/src/MISC/xdr_compat.h
@@ -3,7 +3,6 @@
 
 #include <climits>
 #include <cstdio>
-#include <cstdlib>
 
 #ifdef __cplusplus
 extern "C" {

From 57a558854908efe838e9da312389b49080149862 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Jul 2019 15:46:34 -0400
Subject: [PATCH 428/760] cleaning up include file handling in packages
 MOLECULE and PERI

---
 src/MOLECULE/angle_charmm.cpp                    |  2 +-
 src/MOLECULE/angle_cosine.cpp                    |  2 +-
 src/MOLECULE/angle_cosine_delta.cpp              |  4 ----
 src/MOLECULE/angle_cosine_periodic.cpp           |  2 +-
 src/MOLECULE/angle_cosine_squared.cpp            |  2 +-
 src/MOLECULE/angle_harmonic.cpp                  |  2 +-
 src/MOLECULE/angle_table.cpp                     |  1 +
 src/MOLECULE/atom_vec_template.cpp               |  1 -
 src/MOLECULE/bond_fene.cpp                       |  3 +--
 src/MOLECULE/bond_fene_expand.cpp                |  3 +--
 src/MOLECULE/bond_gromos.cpp                     |  4 +---
 src/MOLECULE/bond_harmonic.cpp                   |  3 +--
 src/MOLECULE/bond_morse.cpp                      |  3 +--
 src/MOLECULE/bond_nonlinear.cpp                  |  3 +--
 src/MOLECULE/bond_quartic.cpp                    |  4 +---
 src/MOLECULE/bond_table.cpp                      |  2 +-
 src/MOLECULE/dihedral_charmm.cpp                 |  2 --
 src/MOLECULE/dihedral_charmmfsw.cpp              |  2 --
 src/MOLECULE/dihedral_harmonic.cpp               |  2 --
 src/MOLECULE/dihedral_helix.cpp                  |  2 --
 src/MOLECULE/dihedral_multi_harmonic.cpp         |  3 +--
 src/MOLECULE/dihedral_opls.cpp                   |  3 +--
 src/MOLECULE/fix_cmap.cpp                        |  4 ----
 src/MOLECULE/improper_cvff.cpp                   |  2 --
 src/MOLECULE/improper_harmonic.cpp               |  2 --
 src/MOLECULE/improper_umbrella.cpp               |  2 --
 src/MOLECULE/pair_hbond_dreiding_lj.cpp          |  3 ---
 src/MOLECULE/pair_hbond_dreiding_morse.cpp       |  3 ---
 src/MOLECULE/pair_lj_charmm_coul_charmm.cpp      |  3 +--
 .../pair_lj_charmm_coul_charmm_implicit.cpp      |  2 --
 .../pair_lj_charmmfsw_coul_charmmfsh.cpp         |  3 +--
 src/MOLECULE/pair_lj_cut_tip4p_cut.cpp           |  2 +-
 src/MOLECULE/pair_tip4p_cut.cpp                  |  4 +---
 src/PERI/compute_damage_atom.cpp                 |  2 --
 src/PERI/compute_dilatation_atom.cpp             |  4 +---
 src/PERI/compute_plasticity_atom.cpp             |  3 +--
 src/PERI/fix_peri_neigh.cpp                      |  3 +--
 src/PERI/pair_peri_eps.cpp                       | 16 +++++++---------
 src/PERI/pair_peri_lps.cpp                       |  4 +---
 src/PERI/pair_peri_pmb.cpp                       |  4 +---
 src/PERI/pair_peri_ves.cpp                       | 16 ++++++++--------
 41 files changed, 40 insertions(+), 97 deletions(-)

diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp
index fb0afd78c3..8a45f29368 100644
--- a/src/MOLECULE/angle_charmm.cpp
+++ b/src/MOLECULE/angle_charmm.cpp
@@ -16,8 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_charmm.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp
index aff5130323..645cf66ff2 100644
--- a/src/MOLECULE/angle_cosine.cpp
+++ b/src/MOLECULE/angle_cosine.cpp
@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/angle_cosine_delta.cpp b/src/MOLECULE/angle_cosine_delta.cpp
index 13ed00b327..679a8deb0e 100644
--- a/src/MOLECULE/angle_cosine_delta.cpp
+++ b/src/MOLECULE/angle_cosine_delta.cpp
@@ -17,14 +17,10 @@
 
 #include "angle_cosine_delta.h"
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
-#include "comm.h"
 #include "force.h"
-#include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/MOLECULE/angle_cosine_periodic.cpp b/src/MOLECULE/angle_cosine_periodic.cpp
index 9f7c02cabc..22c2f7ce8b 100644
--- a/src/MOLECULE/angle_cosine_periodic.cpp
+++ b/src/MOLECULE/angle_cosine_periodic.cpp
@@ -16,8 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_periodic.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp
index 789a536c98..56b3ee58cf 100644
--- a/src/MOLECULE/angle_cosine_squared.cpp
+++ b/src/MOLECULE/angle_cosine_squared.cpp
@@ -16,8 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_squared.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp
index b626bdfae5..2e96884c9d 100644
--- a/src/MOLECULE/angle_harmonic.cpp
+++ b/src/MOLECULE/angle_harmonic.cpp
@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_harmonic.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp
index ce7fcdcaf2..f05a8c6a4e 100644
--- a/src/MOLECULE/angle_table.cpp
+++ b/src/MOLECULE/angle_table.cpp
@@ -16,6 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_table.h"
+#include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp
index 6a12027b7b..4c5f576943 100644
--- a/src/MOLECULE/atom_vec_template.cpp
+++ b/src/MOLECULE/atom_vec_template.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_template.h"
-#include <cstring>
 #include <cstdlib>
 #include "atom.h"
 #include "molecule.h"
diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp
index d4f2a4010e..776291701b 100644
--- a/src/MOLECULE/bond_fene.cpp
+++ b/src/MOLECULE/bond_fene.cpp
@@ -12,11 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include "bond_fene.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp
index 3e4ceab42c..d03dfd9125 100644
--- a/src/MOLECULE/bond_fene_expand.cpp
+++ b/src/MOLECULE/bond_fene_expand.cpp
@@ -12,11 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include "bond_fene_expand.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp
index 44e99d8fe0..284c9202fd 100644
--- a/src/MOLECULE/bond_gromos.cpp
+++ b/src/MOLECULE/bond_gromos.cpp
@@ -16,12 +16,10 @@
 ------------------------------------------------------------------------- */
 
 #include "bond_gromos.h"
-#include <cmath>
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp
index bbbad4102d..7b19034629 100644
--- a/src/MOLECULE/bond_harmonic.cpp
+++ b/src/MOLECULE/bond_harmonic.cpp
@@ -12,12 +12,11 @@
 ------------------------------------------------------------------------- */
 
 #include "bond_harmonic.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp
index af476d6fe8..6e16070cae 100644
--- a/src/MOLECULE/bond_morse.cpp
+++ b/src/MOLECULE/bond_morse.cpp
@@ -16,11 +16,10 @@
 ------------------------------------------------------------------------- */
 
 #include "bond_morse.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/MOLECULE/bond_nonlinear.cpp b/src/MOLECULE/bond_nonlinear.cpp
index 89ddb7b118..e06b1b9aac 100644
--- a/src/MOLECULE/bond_nonlinear.cpp
+++ b/src/MOLECULE/bond_nonlinear.cpp
@@ -12,11 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include "bond_nonlinear.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp
index 34b3ad8288..352b642bbe 100644
--- a/src/MOLECULE/bond_quartic.cpp
+++ b/src/MOLECULE/bond_quartic.cpp
@@ -16,13 +16,11 @@
 ------------------------------------------------------------------------- */
 
 #include "bond_quartic.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
-#include "update.h"
 #include "force.h"
 #include "pair.h"
 #include "memory.h"
diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp
index e80baee6e8..137690d002 100644
--- a/src/MOLECULE/bond_table.cpp
+++ b/src/MOLECULE/bond_table.cpp
@@ -16,12 +16,12 @@
 ------------------------------------------------------------------------- */
 
 #include "bond_table.h"
+#include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp
index 1905c14358..8cc0713024 100644
--- a/src/MOLECULE/dihedral_charmm.cpp
+++ b/src/MOLECULE/dihedral_charmm.cpp
@@ -18,12 +18,10 @@
 #include "dihedral_charmm.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "pair.h"
 #include "update.h"
diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp
index 9b02b908d6..f384c4cd36 100644
--- a/src/MOLECULE/dihedral_charmmfsw.cpp
+++ b/src/MOLECULE/dihedral_charmmfsw.cpp
@@ -21,12 +21,10 @@
 #include "dihedral_charmmfsw.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "pair.h"
 #include "update.h"
diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp
index 159636ecd5..f1e5811a84 100644
--- a/src/MOLECULE/dihedral_harmonic.cpp
+++ b/src/MOLECULE/dihedral_harmonic.cpp
@@ -18,11 +18,9 @@
 #include "dihedral_harmonic.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "memory.h"
diff --git a/src/MOLECULE/dihedral_helix.cpp b/src/MOLECULE/dihedral_helix.cpp
index a7d2aba1d6..56f7a3b5e8 100644
--- a/src/MOLECULE/dihedral_helix.cpp
+++ b/src/MOLECULE/dihedral_helix.cpp
@@ -19,10 +19,8 @@
 #include "dihedral_helix.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "update.h"
diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp
index ba98cf6ddf..eda7cede3e 100644
--- a/src/MOLECULE/dihedral_multi_harmonic.cpp
+++ b/src/MOLECULE/dihedral_multi_harmonic.cpp
@@ -16,11 +16,10 @@
 ------------------------------------------------------------------------- */
 
 #include "dihedral_multi_harmonic.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "update.h"
diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp
index d68eba0bec..556efd850a 100644
--- a/src/MOLECULE/dihedral_opls.cpp
+++ b/src/MOLECULE/dihedral_opls.cpp
@@ -16,12 +16,11 @@
 ------------------------------------------------------------------------- */
 
 #include "dihedral_opls.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "memory.h"
diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp
index 3d5bf90bdc..fb0a550898 100644
--- a/src/MOLECULE/fix_cmap.cpp
+++ b/src/MOLECULE/fix_cmap.cpp
@@ -32,15 +32,11 @@
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include <cstdio>
 #include "atom.h"
-#include "atom_vec.h"
 #include "update.h"
 #include "respa.h"
-#include "modify.h"
 #include "domain.h"
 #include "force.h"
-#include "group.h"
 #include "comm.h"
 #include "math_const.h"
 #include "memory.h"
diff --git a/src/MOLECULE/improper_cvff.cpp b/src/MOLECULE/improper_cvff.cpp
index fd24ab69c3..abd2d4e11e 100644
--- a/src/MOLECULE/improper_cvff.cpp
+++ b/src/MOLECULE/improper_cvff.cpp
@@ -14,11 +14,9 @@
 #include "improper_cvff.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "memory.h"
diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp
index 936c22e94a..778fe646e1 100644
--- a/src/MOLECULE/improper_harmonic.cpp
+++ b/src/MOLECULE/improper_harmonic.cpp
@@ -14,11 +14,9 @@
 #include "improper_harmonic.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "math_const.h"
diff --git a/src/MOLECULE/improper_umbrella.cpp b/src/MOLECULE/improper_umbrella.cpp
index 2e41ac6493..d3adf19993 100644
--- a/src/MOLECULE/improper_umbrella.cpp
+++ b/src/MOLECULE/improper_umbrella.cpp
@@ -18,11 +18,9 @@
 #include "improper_umbrella.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "math_const.h"
diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp
index 58666f27d1..53c3101708 100644
--- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp
+++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp
@@ -17,13 +17,10 @@
 
 #include "pair_hbond_dreiding_lj.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_request.h"
diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp
index 120a2d8d55..3039a662e6 100644
--- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp
+++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp
@@ -17,13 +17,10 @@
 
 #include "pair_hbond_dreiding_morse.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_request.h"
diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
index c9becb75c3..5ebfe0a110 100644
--- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
+++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
@@ -16,9 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_charmm_coul_charmm.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp
index a2be2936b2..ff7dbb290b 100644
--- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp
+++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp
@@ -12,8 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_charmm_coul_charmm_implicit.h"
-#include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "neigh_list.h"
diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
index f2f16c88ce..4fb7cc5229 100644
--- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
+++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
@@ -20,9 +20,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_charmmfsw_coul_charmmfsh.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "update.h"
diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
index 5bb82d7635..e5f25a511b 100644
--- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
+++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
@@ -16,8 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_cut_tip4p_cut.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "force.h"
diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp
index 1511c09384..3a6702c9b2 100644
--- a/src/MOLECULE/pair_tip4p_cut.cpp
+++ b/src/MOLECULE/pair_tip4p_cut.cpp
@@ -16,8 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_tip4p_cut.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "force.h"
 #include "neighbor.h"
@@ -26,12 +26,10 @@
 #include "angle.h"
 #include "bond.h"
 #include "comm.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/PERI/compute_damage_atom.cpp b/src/PERI/compute_damage_atom.cpp
index f5a532cd0b..230b766725 100644
--- a/src/PERI/compute_damage_atom.cpp
+++ b/src/PERI/compute_damage_atom.cpp
@@ -21,8 +21,6 @@
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
-#include "pair_peri_pmb.h"
 #include "fix_peri_neigh.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/PERI/compute_dilatation_atom.cpp b/src/PERI/compute_dilatation_atom.cpp
index 7a6607d65c..095f619838 100644
--- a/src/PERI/compute_dilatation_atom.cpp
+++ b/src/PERI/compute_dilatation_atom.cpp
@@ -21,13 +21,11 @@
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
+#include "fix.h"
 #include "force.h"
-#include "pair.h"
 #include "pair_peri_lps.h"
-#include "pair_peri_pmb.h"
 #include "pair_peri_ves.h"
 #include "pair_peri_eps.h"
-#include "fix_peri_neigh.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/PERI/compute_plasticity_atom.cpp b/src/PERI/compute_plasticity_atom.cpp
index 0b20bc5075..e312630b62 100644
--- a/src/PERI/compute_plasticity_atom.cpp
+++ b/src/PERI/compute_plasticity_atom.cpp
@@ -21,9 +21,8 @@
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
-#include "pair_peri_pmb.h"
 #include "fix_peri_neigh.h"
+#include "force.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp
index 297936577f..70f46dcdc1 100644
--- a/src/PERI/fix_peri_neigh.cpp
+++ b/src/PERI/fix_peri_neigh.cpp
@@ -16,8 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_peri_neigh.h"
+#include <mpi.h>
 #include <cmath>
-#include "pair_peri_pmb.h"
 #include "pair_peri_lps.h"
 #include "pair_peri_ves.h"
 #include "pair_peri_eps.h"
@@ -25,7 +25,6 @@
 #include "domain.h"
 #include "force.h"
 #include "comm.h"
-#include "update.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
diff --git a/src/PERI/pair_peri_eps.cpp b/src/PERI/pair_peri_eps.cpp
index 07314081da..2579a9b75a 100644
--- a/src/PERI/pair_peri_eps.cpp
+++ b/src/PERI/pair_peri_eps.cpp
@@ -16,14 +16,13 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_peri_eps.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "domain.h"
 #include "lattice.h"
 #include "force.h"
-#include "update.h"
 #include "modify.h"
 #include "fix.h"
 #include "fix_peri_neigh.h"
@@ -32,7 +31,6 @@
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
-#include "update.h"
 
 using namespace LAMMPS_NS;
 
@@ -451,12 +449,12 @@ void PairPeriEPS::coeff(int narg, char **arg)
   force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
   force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
 
-  double bulkmodulus_one = atof(arg[2]);
-  double shearmodulus_one = atof(arg[3]);
-  double cut_one = atof(arg[4]);
-  double s00_one = atof(arg[5]);
-  double alpha_one = atof(arg[6]);
-  double myieldstress_one = atof(arg[7]);
+  double bulkmodulus_one = force->numeric(FLERR,arg[2]);
+  double shearmodulus_one = force->numeric(FLERR,arg[3]);
+  double cut_one = force->numeric(FLERR,arg[4]);
+  double s00_one = force->numeric(FLERR,arg[5]);
+  double alpha_one = force->numeric(FLERR,arg[6]);
+  double myieldstress_one = force->numeric(FLERR,arg[7]);
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
diff --git a/src/PERI/pair_peri_lps.cpp b/src/PERI/pair_peri_lps.cpp
index 660209f3f5..f32ce5fb1c 100644
--- a/src/PERI/pair_peri_lps.cpp
+++ b/src/PERI/pair_peri_lps.cpp
@@ -16,14 +16,13 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_peri_lps.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "domain.h"
 #include "lattice.h"
 #include "force.h"
-#include "update.h"
 #include "modify.h"
 #include "fix.h"
 #include "fix_peri_neigh.h"
@@ -32,7 +31,6 @@
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
-#include "update.h"
 #include "math_const.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp
index fa53efc344..ceab40d88d 100644
--- a/src/PERI/pair_peri_pmb.cpp
+++ b/src/PERI/pair_peri_pmb.cpp
@@ -16,22 +16,20 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_peri_pmb.h"
+#include <mpi.h>
 #include <cmath>
 #include <cfloat>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "domain.h"
 #include "lattice.h"
 #include "force.h"
-#include "update.h"
 #include "modify.h"
 #include "fix.h"
 #include "fix_peri_neigh.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/PERI/pair_peri_ves.cpp b/src/PERI/pair_peri_ves.cpp
index 1687bed35d..930ecc6812 100644
--- a/src/PERI/pair_peri_ves.cpp
+++ b/src/PERI/pair_peri_ves.cpp
@@ -16,6 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_peri_ves.h"
+#include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
@@ -23,7 +24,6 @@
 #include "domain.h"
 #include "lattice.h"
 #include "force.h"
-#include "update.h"
 #include "modify.h"
 #include "fix.h"
 #include "fix_peri_neigh.h"
@@ -428,13 +428,13 @@ void PairPeriVES::coeff(int narg, char **arg)
   force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
   force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
 
-  double bulkmodulus_one = atof(arg[2]);
-  double shearmodulus_one = atof(arg[3]);
-  double cut_one = atof(arg[4]);
-  double s00_one = atof(arg[5]);
-  double alpha_one = atof(arg[6]);
-  double mlambdai_one = atof(arg[7]);
-  double mtaui_one = atof(arg[8]);
+  double bulkmodulus_one = force->numeric(FLERR,arg[2]);
+  double shearmodulus_one = force->numeric(FLERR,arg[3]);
+  double cut_one = force->numeric(FLERR,arg[4]);
+  double s00_one = force->numeric(FLERR,arg[5]);
+  double alpha_one = force->numeric(FLERR,arg[6]);
+  double mlambdai_one = force->numeric(FLERR,arg[7]);
+  double mtaui_one = force->numeric(FLERR,arg[8]);
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {

From 15e1b39531f6d7f17d748b1e1358f5839ffba641 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Jul 2019 15:52:21 -0400
Subject: [PATCH 429/760] validate more numbers read from data files through
 using force->numeric()/force->inumeric() instead of atof()/atoi()

---
 src/DIPOLE/atom_vec_dipole.cpp           | 18 ++++----
 src/KOKKOS/atom_vec_angle_kokkos.cpp     |  8 ++--
 src/KOKKOS/atom_vec_atomic_kokkos.cpp    |  4 +-
 src/KOKKOS/atom_vec_bond_kokkos.cpp      |  8 ++--
 src/KOKKOS/atom_vec_charge_kokkos.cpp    |  8 ++--
 src/KOKKOS/atom_vec_dpd_kokkos.cpp       |  6 +--
 src/KOKKOS/atom_vec_full_kokkos.cpp      | 12 ++---
 src/KOKKOS/atom_vec_hybrid_kokkos.cpp    |  8 ++--
 src/KOKKOS/atom_vec_molecular_kokkos.cpp |  8 ++--
 src/KOKKOS/atom_vec_sphere_kokkos.cpp    | 28 ++++++------
 src/MOLECULE/atom_vec_angle.cpp          |  2 +-
 src/MOLECULE/atom_vec_bond.cpp           |  2 +-
 src/MOLECULE/atom_vec_full.cpp           |  6 +--
 src/MOLECULE/atom_vec_molecular.cpp      |  2 +-
 src/MOLECULE/atom_vec_template.cpp       | 10 ++--
 src/PERI/atom_vec_peri.cpp               | 10 ++--
 src/SPIN/atom_vec_spin.cpp               | 18 ++++----
 src/USER-AWPMD/atom_vec_wavepacket.cpp   | 36 +++++++--------
 src/USER-DPD/atom_vec_dpd.cpp            |  6 +--
 src/USER-EFF/atom_vec_electron.cpp       | 24 +++++-----
 src/USER-MESO/atom_vec_edpd.cpp          |  6 +--
 src/USER-MESO/atom_vec_mdpd.cpp          |  6 +--
 src/USER-MESO/atom_vec_tdpd.cpp          |  2 +-
 src/USER-SMD/atom_vec_smd.cpp            | 28 ++++++------
 src/USER-SPH/atom_vec_meso.cpp           | 14 +++---
 src/atom_vec.cpp                         |  6 +--
 src/atom_vec_atomic.cpp                  |  2 +-
 src/atom_vec_body.cpp                    | 28 ++++++------
 src/atom_vec_charge.cpp                  |  6 +--
 src/atom_vec_ellipsoid.cpp               | 42 ++++++++---------
 src/atom_vec_hybrid.cpp                  |  8 ++--
 src/atom_vec_line.cpp                    | 36 +++++++--------
 src/atom_vec_sphere.cpp                  | 28 ++++++------
 src/atom_vec_tri.cpp                     | 58 ++++++++++++------------
 34 files changed, 247 insertions(+), 247 deletions(-)

diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp
index c304ae3bc6..c6f8fbb432 100644
--- a/src/DIPOLE/atom_vec_dipole.cpp
+++ b/src/DIPOLE/atom_vec_dipole.cpp
@@ -780,19 +780,19 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  q[nlocal] = atof(values[2]);
+  q[nlocal] = force->numeric(FLERR,values[2]);
 
   x[nlocal][0] = coord[0];
   x[nlocal][1] = coord[1];
   x[nlocal][2] = coord[2];
 
-  mu[nlocal][0] = atof(values[6]);
-  mu[nlocal][1] = atof(values[7]);
-  mu[nlocal][2] = atof(values[8]);
+  mu[nlocal][0] = force->numeric(FLERR,values[6]);
+  mu[nlocal][1] = force->numeric(FLERR,values[7]);
+  mu[nlocal][2] = force->numeric(FLERR,values[8]);
   mu[nlocal][3] = sqrt(mu[nlocal][0]*mu[nlocal][0] +
                        mu[nlocal][1]*mu[nlocal][1] +
                        mu[nlocal][2]*mu[nlocal][2]);
@@ -814,10 +814,10 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecDipole::data_atom_hybrid(int nlocal, char **values)
 {
-  q[nlocal] = atof(values[0]);
-  mu[nlocal][0] = atof(values[1]);
-  mu[nlocal][1] = atof(values[2]);
-  mu[nlocal][2] = atof(values[3]);
+  q[nlocal] = force->numeric(FLERR,values[0]);
+  mu[nlocal][0] = force->numeric(FLERR,values[1]);
+  mu[nlocal][1] = force->numeric(FLERR,values[2]);
+  mu[nlocal][2] = force->numeric(FLERR,values[3]);
   mu[nlocal][3] = sqrt(mu[nlocal][0]*mu[nlocal][0] +
                        mu[nlocal][1]*mu[nlocal][1] +
                        mu[nlocal][2]*mu[nlocal][2]);
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index e4f27e733a..36fa47c712 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -1632,9 +1632,9 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp,
   if (nlocal == nmax) grow(0);
   atomKK->modified(Host,ALL_MASK);
 
-  h_tag(nlocal) = atoi(values[0]);
-  h_molecule(nlocal) = atoi(values[1]);
-  h_type(nlocal) = atoi(values[2]);
+  h_tag(nlocal) = force->inumeric(FLERR,values[0]);
+  h_molecule(nlocal) = force->inumeric(FLERR,values[1]);
+  h_type(nlocal) = force->inumeric(FLERR,values[2]);
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
@@ -1661,7 +1661,7 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecAngleKokkos::data_atom_hybrid(int nlocal, char **values)
 {
-  h_molecule(nlocal) = atoi(values[0]);
+  h_molecule(nlocal) = force->inumeric(FLERR,values[0]);
   h_num_bond(nlocal) = 0;
   h_num_angle(nlocal) = 0;
   return 1;
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index 95e4ddd72b..61703d1cc8 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -823,8 +823,8 @@ void AtomVecAtomicKokkos::data_atom(double *coord, tagint imagetmp,
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  h_tag[nlocal] = atoi(values[0]);
-  h_type[nlocal] = atoi(values[1]);
+  h_tag[nlocal] = force->inumeric(FLERR,values[0]);
+  h_type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index 92311d5d09..bbf9f58b58 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -1058,9 +1058,9 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp,
   if (nlocal == nmax) grow(0);
   atomKK->modified(Host,ALL_MASK);
 
-  h_tag(nlocal) = atoi(values[0]);
-  h_molecule(nlocal) = atoi(values[1]);
-  h_type(nlocal) = atoi(values[2]);
+  h_tag(nlocal) = force->inumeric(FLERR,values[0]);
+  h_molecule(nlocal) = force->inumeric(FLERR,values[1]);
+  h_type(nlocal) = force->inumeric(FLERR,values[2]);
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
@@ -1086,7 +1086,7 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecBondKokkos::data_atom_hybrid(int nlocal, char **values)
 {
-  h_molecule(nlocal) = atoi(values[0]);
+  h_molecule(nlocal) = force->inumeric(FLERR,values[0]);
   h_num_bond(nlocal) = 0;
   return 1;
 }
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 31a690f521..be267d8b16 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -959,12 +959,12 @@ void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp,
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  h_tag[nlocal] = atoi(values[0]);
-  h_type[nlocal] = atoi(values[1]);
+  h_tag[nlocal] = force->inumeric(FLERR,values[0]);
+  h_type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  h_q[nlocal] = atof(values[2]);
+  h_q[nlocal] = force->numeric(FLERR,values[2]);
 
   h_x(nlocal,0) = coord[0];
   h_x(nlocal,1) = coord[1];
@@ -988,7 +988,7 @@ void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecChargeKokkos::data_atom_hybrid(int nlocal, char **values)
 {
-  h_q[nlocal] = atof(values[0]);
+  h_q[nlocal] = force->numeric(FLERR,values[0]);
 
   return 1;
 }
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index 4034efee9e..ffbfc75a93 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -1723,11 +1723,11 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp,
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = ATOTAGINT(values[0]);
-  h_type[nlocal] = atoi(values[1]);
+  h_type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  h_dpdTheta[nlocal] = atof(values[2]);
+  h_dpdTheta[nlocal] = force->numeric(FLERR,values[2]);
   if (h_dpdTheta[nlocal] <= 0)
     error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero");
 
@@ -1761,7 +1761,7 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp,
 
 int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values)
 {
-  h_dpdTheta(nlocal) = atof(values[0]);
+  h_dpdTheta(nlocal) = force->numeric(FLERR,values[0]);
 
   atomKK->modified(Host,DPDTHETA_MASK);
 
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index 034da88f73..1974c12ebb 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -1487,13 +1487,13 @@ void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp,
   if (nlocal == nmax) grow(0);
   atomKK->modified(Host,ALL_MASK);
 
-  h_tag(nlocal) = atoi(values[0]);
-  h_molecule(nlocal) = atoi(values[1]);
-  h_type(nlocal) = atoi(values[2]);
+  h_tag(nlocal) = force->inumeric(FLERR,values[0]);
+  h_molecule(nlocal) = force->inumeric(FLERR,values[1]);
+  h_type(nlocal) = force->inumeric(FLERR,values[2]);
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  h_q(nlocal) = atof(values[3]);
+  h_q(nlocal) = force->numeric(FLERR,values[3]);
 
   h_x(nlocal,0) = coord[0];
   h_x(nlocal,1) = coord[1];
@@ -1520,8 +1520,8 @@ void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecFullKokkos::data_atom_hybrid(int nlocal, char **values)
 {
-  h_molecule(nlocal) = atoi(values[0]);
-  h_q(nlocal) = atof(values[1]);
+  h_molecule(nlocal) = force->inumeric(FLERR,values[0]);
+  h_q(nlocal) = force->numeric(FLERR,values[1]);
   h_num_bond(nlocal) = 0;
   h_num_angle(nlocal) = 0;
   h_num_dihedral(nlocal) = 0;
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
index 03cbe1ee5e..88dbdd068a 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
@@ -975,7 +975,7 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = ATOTAGINT(values[0]);
-  h_type[nlocal] = atoi(values[1]);
+  h_type[nlocal] = force->inumeric(FLERR,values[1]);
   if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom h_type in Atoms section of data file");
 
@@ -1019,9 +1019,9 @@ void AtomVecHybridKokkos::data_vel(int m, char **values)
 {
   atomKK->sync(Host,V_MASK);
 
-  h_v(m,0) = atof(values[0]);
-  h_v(m,1) = atof(values[1]);
-  h_v(m,2) = atof(values[2]);
+  h_v(m,0) = force->numeric(FLERR,values[0]);
+  h_v(m,1) = force->numeric(FLERR,values[1]);
+  h_v(m,2) = force->numeric(FLERR,values[2]);
 
   atomKK->modified(Host,V_MASK);
 
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index 9ac8ecd264..060228f37e 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -1891,9 +1891,9 @@ void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp,
   if (nlocal == nmax) grow(0);
   atomKK->modified(Host,ALL_MASK);
 
-  h_tag(nlocal) = atoi(values[0]);
-  h_molecule(nlocal) = atoi(values[1]);
-  h_type(nlocal) = atoi(values[2]);
+  h_tag(nlocal) = force->inumeric(FLERR,values[0]);
+  h_molecule(nlocal) = force->inumeric(FLERR,values[1]);
+  h_type(nlocal) = force->inumeric(FLERR,values[2]);
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
@@ -1922,7 +1922,7 @@ void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecMolecularKokkos::data_atom_hybrid(int nlocal, char **values)
 {
-  h_molecule(nlocal) = atoi(values[0]);
+  h_molecule(nlocal) = force->inumeric(FLERR,values[0]);
   h_num_bond(nlocal) = 0;
   h_num_angle(nlocal) = 0;
   h_num_dihedral(nlocal) = 0;
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index 9e8388488f..57dc7ef43d 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -2549,15 +2549,15 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  radius[nlocal] = 0.5 * atof(values[2]);
+  radius[nlocal] = 0.5 * force->numeric(FLERR,values[2]);
   if (radius[nlocal] < 0.0)
     error->one(FLERR,"Invalid radius in Atoms section of data file");
 
-  double density = atof(values[3]);
+  double density = force->numeric(FLERR,values[3]);
   if (density <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -2592,11 +2592,11 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val
 
 int AtomVecSphereKokkos::data_atom_hybrid(int nlocal, char **values)
 {
-  radius[nlocal] = 0.5 * atof(values[0]);
+  radius[nlocal] = 0.5 * force->numeric(FLERR,values[0]);
   if (radius[nlocal] < 0.0)
     error->one(FLERR,"Invalid radius in Atoms section of data file");
 
-  double density = atof(values[1]);
+  double density = force->numeric(FLERR,values[1]);
   if (density <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -2618,12 +2618,12 @@ int AtomVecSphereKokkos::data_atom_hybrid(int nlocal, char **values)
 void AtomVecSphereKokkos::data_vel(int m, char **values)
 {
   atomKK->sync(Host,V_MASK|OMEGA_MASK);
-  h_v(m,0) = atof(values[0]);
-  h_v(m,1) = atof(values[1]);
-  h_v(m,2) = atof(values[2]);
-  h_omega(m,0) = atof(values[3]);
-  h_omega(m,1) = atof(values[4]);
-  h_omega(m,2) = atof(values[5]);
+  h_v(m,0) = force->numeric(FLERR,values[0]);
+  h_v(m,1) = force->numeric(FLERR,values[1]);
+  h_v(m,2) = force->numeric(FLERR,values[2]);
+  h_omega(m,0) = force->numeric(FLERR,values[3]);
+  h_omega(m,1) = force->numeric(FLERR,values[4]);
+  h_omega(m,2) = force->numeric(FLERR,values[5]);
   atomKK->modified(Host,V_MASK|OMEGA_MASK);
 }
 
@@ -2634,9 +2634,9 @@ void AtomVecSphereKokkos::data_vel(int m, char **values)
 int AtomVecSphereKokkos::data_vel_hybrid(int m, char **values)
 {
   atomKK->sync(Host,OMEGA_MASK);
-  omega[m][0] = atof(values[0]);
-  omega[m][1] = atof(values[1]);
-  omega[m][2] = atof(values[2]);
+  omega[m][0] = force->numeric(FLERR,values[0]);
+  omega[m][1] = force->numeric(FLERR,values[1]);
+  omega[m][2] = force->numeric(FLERR,values[2]);
   atomKK->modified(Host,OMEGA_MASK);
   return 3;
 }
diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp
index 6eb5b50fd2..338ac2879e 100644
--- a/src/MOLECULE/atom_vec_angle.cpp
+++ b/src/MOLECULE/atom_vec_angle.cpp
@@ -793,7 +793,7 @@ void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values)
 
   tag[nlocal] = ATOTAGINT(values[0]);
   molecule[nlocal] = ATOTAGINT(values[1]);
-  type[nlocal] = atoi(values[2]);
+  type[nlocal] = force->inumeric(FLERR,values[2]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp
index 6a7b3585b4..96797bcd55 100644
--- a/src/MOLECULE/atom_vec_bond.cpp
+++ b/src/MOLECULE/atom_vec_bond.cpp
@@ -739,7 +739,7 @@ void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values)
 
   tag[nlocal] = ATOTAGINT(values[0]);
   molecule[nlocal] = ATOTAGINT(values[1]);
-  type[nlocal] = atoi(values[2]);
+  type[nlocal] = force->inumeric(FLERR,values[2]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp
index d682abf799..bfd1864d6e 100644
--- a/src/MOLECULE/atom_vec_full.cpp
+++ b/src/MOLECULE/atom_vec_full.cpp
@@ -942,11 +942,11 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values)
 
   tag[nlocal] = ATOTAGINT(values[0]);
   molecule[nlocal] = ATOTAGINT(values[1]);
-  type[nlocal] = atoi(values[2]);
+  type[nlocal] = force->inumeric(FLERR,values[2]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  q[nlocal] = atof(values[3]);
+  q[nlocal] = force->numeric(FLERR,values[3]);
 
   x[nlocal][0] = coord[0];
   x[nlocal][1] = coord[1];
@@ -974,7 +974,7 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values)
 int AtomVecFull::data_atom_hybrid(int nlocal, char **values)
 {
   molecule[nlocal] = ATOTAGINT(values[0]);
-  q[nlocal] = atof(values[1]);
+  q[nlocal] = force->numeric(FLERR,values[1]);
 
   num_bond[nlocal] = 0;
   num_angle[nlocal] = 0;
diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp
index cdd3f02505..7e4d4fadad 100644
--- a/src/MOLECULE/atom_vec_molecular.cpp
+++ b/src/MOLECULE/atom_vec_molecular.cpp
@@ -926,7 +926,7 @@ void AtomVecMolecular::data_atom(double *coord, imageint imagetmp,
 
   tag[nlocal] = ATOTAGINT(values[0]);
   molecule[nlocal] = ATOTAGINT(values[1]);
-  type[nlocal] = atoi(values[2]);
+  type[nlocal] = force->inumeric(FLERR,values[2]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp
index 3172804b95..c856684330 100644
--- a/src/MOLECULE/atom_vec_template.cpp
+++ b/src/MOLECULE/atom_vec_template.cpp
@@ -745,8 +745,8 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values)
     error->one(FLERR,"Invalid atom ID in Atoms section of data file");
 
   molecule[nlocal] = ATOTAGINT(values[1]);
-  molindex[nlocal] = atoi(values[2]) - 1;
-  molatom[nlocal] = atoi(values[3]) - 1;
+  molindex[nlocal] = force->inumeric(FLERR,values[2]) - 1;
+  molatom[nlocal] = force->inumeric(FLERR,values[3]) - 1;
 
   if (molindex[nlocal] < 0 || molindex[nlocal] >= nset)
     error->one(FLERR,"Invalid template index in Atoms section of data file");
@@ -754,7 +754,7 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values)
       molatom[nlocal] >= onemols[molindex[nlocal]]->natoms)
     error->one(FLERR,"Invalid template atom in Atoms section of data file");
 
-  type[nlocal] = atoi(values[4]);
+  type[nlocal] = force->inumeric(FLERR,values[4]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
@@ -780,8 +780,8 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values)
 int AtomVecTemplate::data_atom_hybrid(int nlocal, char **values)
 {
   molecule[nlocal] = ATOTAGINT(values[0]);
-  molindex[nlocal] = atoi(values[1]) - 1;
-  molatom[nlocal] = atoi(values[2]) - 1;
+  molindex[nlocal] = force->inumeric(FLERR,values[1]) - 1;
+  molatom[nlocal] = force->inumeric(FLERR,values[2]) - 1;
   return 3;
 }
 
diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp
index d78fe27c94..a8a94b86c9 100644
--- a/src/PERI/atom_vec_peri.cpp
+++ b/src/PERI/atom_vec_peri.cpp
@@ -792,12 +792,12 @@ void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  vfrac[nlocal] = atof(values[2]);
-  rmass[nlocal] = atof(values[3]);
+  vfrac[nlocal] = force->numeric(FLERR,values[2]);
+  rmass[nlocal] = force->numeric(FLERR,values[3]);
   if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid mass value");
 
   x[nlocal][0] = coord[0];
@@ -826,8 +826,8 @@ void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecPeri::data_atom_hybrid(int nlocal, char **values)
 {
-  vfrac[nlocal] = atof(values[0]);
-  rmass[nlocal] = atof(values[1]);
+  vfrac[nlocal] = force->numeric(FLERR,values[0]);
+  rmass[nlocal] = force->numeric(FLERR,values[1]);
   if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid mass value");
 
   s0[nlocal] = DBL_MAX;
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index 37d6fb1e59..1d82114fe8 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -812,7 +812,7 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
@@ -820,10 +820,10 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values)
   x[nlocal][1] = coord[1];
   x[nlocal][2] = coord[2];
 
-  sp[nlocal][3] = atof(values[2]);
-  sp[nlocal][0] = atof(values[6]);
-  sp[nlocal][1] = atof(values[7]);
-  sp[nlocal][2] = atof(values[8]);
+  sp[nlocal][3] = force->numeric(FLERR,values[2]);
+  sp[nlocal][0] = force->numeric(FLERR,values[6]);
+  sp[nlocal][1] = force->numeric(FLERR,values[7]);
+  sp[nlocal][2] = force->numeric(FLERR,values[8]);
   double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] +
                           sp[nlocal][1]*sp[nlocal][1] +
                           sp[nlocal][2]*sp[nlocal][2]);
@@ -849,16 +849,16 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values)
 int AtomVecSpin::data_atom_hybrid(int nlocal, char **values)
 {
 
-  sp[nlocal][0] = atof(values[0]);
-  sp[nlocal][1] = atof(values[1]);
-  sp[nlocal][2] = atof(values[2]);
+  sp[nlocal][0] = force->numeric(FLERR,values[0]);
+  sp[nlocal][1] = force->numeric(FLERR,values[1]);
+  sp[nlocal][2] = force->numeric(FLERR,values[2]);
   double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] +
                           sp[nlocal][1]*sp[nlocal][1] +
                           sp[nlocal][2]*sp[nlocal][2]);
   sp[nlocal][0] *= inorm;
   sp[nlocal][1] *= inorm;
   sp[nlocal][2] *= inorm;
-  sp[nlocal][3] = atof(values[3]);
+  sp[nlocal][3] = force->numeric(FLERR,values[3]);
 
   return 4;
 }
diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp
index 7556dd2c8e..912544c860 100644
--- a/src/USER-AWPMD/atom_vec_wavepacket.cpp
+++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp
@@ -916,19 +916,19 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp,
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  q[nlocal] = atof(values[2]);
-  spin[nlocal] = atoi(values[3]);
-  eradius[nlocal] = atof(values[4]);
+  q[nlocal] = force->numeric(FLERR,values[2]);
+  spin[nlocal] = force->inumeric(FLERR,values[3]);
+  eradius[nlocal] = force->numeric(FLERR,values[4]);
   if (eradius[nlocal] < 0.0)
     error->one(FLERR,"Invalid eradius in Atoms section of data file");
 
-  etag[nlocal] = atoi(values[5]);
-  cs[2*nlocal] = atoi(values[6]);
-  cs[2*nlocal+1] = atof(values[7]);
+  etag[nlocal] = force->inumeric(FLERR,values[5]);
+  cs[2*nlocal] = force->inumeric(FLERR,values[6]);
+  cs[2*nlocal+1] = force->numeric(FLERR,values[7]);
 
   x[nlocal][0] = coord[0];
   x[nlocal][1] = coord[1];
@@ -952,15 +952,15 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecWavepacket::data_atom_hybrid(int nlocal, char **values)
 {
-  q[nlocal] = atof(values[0]);
-  spin[nlocal] = atoi(values[1]);
-  eradius[nlocal] = atof(values[2]);
+  q[nlocal] = force->numeric(FLERR,values[0]);
+  spin[nlocal] = force->inumeric(FLERR,values[1]);
+  eradius[nlocal] = force->numeric(FLERR,values[2]);
   if (eradius[nlocal] < 0.0)
     error->one(FLERR,"Invalid eradius in Atoms section of data file");
 
-  etag[nlocal] = atoi(values[3]);
-  cs[2*nlocal] = atoi(values[4]);
-  cs[2*nlocal+1] = atof(values[5]);
+  etag[nlocal] = force->inumeric(FLERR,values[3]);
+  cs[2*nlocal] = force->inumeric(FLERR,values[4]);
+  cs[2*nlocal+1] = force->numeric(FLERR,values[5]);
 
   v[nlocal][0] = 0.0;
   v[nlocal][1] = 0.0;
@@ -976,10 +976,10 @@ int AtomVecWavepacket::data_atom_hybrid(int nlocal, char **values)
 
 void AtomVecWavepacket::data_vel(int m, char **values)
 {
-  v[m][0] = atof(values[0]);
-  v[m][1] = atof(values[1]);
-  v[m][2] = atof(values[2]);
-  ervel[m] = atof(values[3]);
+  v[m][0] = force->numeric(FLERR,values[0]);
+  v[m][1] = force->numeric(FLERR,values[1]);
+  v[m][2] = force->numeric(FLERR,values[2]);
+  ervel[m] = force->numeric(FLERR,values[3]);
 }
 
 /* ----------------------------------------------------------------------
@@ -988,7 +988,7 @@ void AtomVecWavepacket::data_vel(int m, char **values)
 
 int AtomVecWavepacket::data_vel_hybrid(int m, char **values)
 {
-  ervel[m] = atof(values[0]);
+  ervel[m] = force->numeric(FLERR,values[0]);
   return 1;
 }
 
diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp
index 4cf6356100..c67034baf2 100644
--- a/src/USER-DPD/atom_vec_dpd.cpp
+++ b/src/USER-DPD/atom_vec_dpd.cpp
@@ -814,11 +814,11 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  dpdTheta[nlocal] = atof(values[2]);
+  dpdTheta[nlocal] = force->numeric(FLERR,values[2]);
   if (dpdTheta[nlocal] <= 0)
     error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero");
 
@@ -850,7 +850,7 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values)
 
 int AtomVecDPD::data_atom_hybrid(int nlocal, char **values)
 {
-  dpdTheta[nlocal] = atof(values[0]);
+  dpdTheta[nlocal] = force->numeric(FLERR,values[0]);
 
   return 1;
 }
diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp
index 1bc5387c9e..2cf04e189a 100644
--- a/src/USER-EFF/atom_vec_electron.cpp
+++ b/src/USER-EFF/atom_vec_electron.cpp
@@ -799,15 +799,15 @@ void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  q[nlocal] = atof(values[2]);
-  spin[nlocal] = atoi(values[3]);
+  q[nlocal] = force->numeric(FLERR,values[2]);
+  spin[nlocal] = force->inumeric(FLERR,values[3]);
   if (spin[nlocal] == 3) atom->ecp_flag = 1;
 
-  eradius[nlocal] = atof(values[4]);
+  eradius[nlocal] = force->numeric(FLERR,values[4]);
 
   x[nlocal][0] = coord[0];
   x[nlocal][1] = coord[1];
@@ -831,9 +831,9 @@ void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecElectron::data_atom_hybrid(int nlocal, char **values)
 {
-  q[nlocal] = atof(values[0]);
-  spin[nlocal] = atoi(values[1]);
-  eradius[nlocal] = atof(values[2]);
+  q[nlocal] = force->numeric(FLERR,values[0]);
+  spin[nlocal] = force->inumeric(FLERR,values[1]);
+  eradius[nlocal] = force->numeric(FLERR,values[2]);
   if (eradius[nlocal] < 0.0)
     error->one(FLERR,"Invalid eradius in Atoms section of data file");
 
@@ -851,10 +851,10 @@ int AtomVecElectron::data_atom_hybrid(int nlocal, char **values)
 
 void AtomVecElectron::data_vel(int m, char **values)
 {
-  v[m][0] = atof(values[0]);
-  v[m][1] = atof(values[1]);
-  v[m][2] = atof(values[2]);
-  ervel[m] = atof(values[3]);
+  v[m][0] = force->numeric(FLERR,values[0]);
+  v[m][1] = force->numeric(FLERR,values[1]);
+  v[m][2] = force->numeric(FLERR,values[2]);
+  ervel[m] = force->numeric(FLERR,values[3]);
 }
 
 /* ----------------------------------------------------------------------
@@ -863,7 +863,7 @@ void AtomVecElectron::data_vel(int m, char **values)
 
 int AtomVecElectron::data_vel_hybrid(int m, char **values)
 {
-  ervel[m] = atof(values[0]);
+  ervel[m] = force->numeric(FLERR,values[0]);
   return 1;
 }
 
diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp
index d956e914b5..b55573e409 100644
--- a/src/USER-MESO/atom_vec_edpd.cpp
+++ b/src/USER-MESO/atom_vec_edpd.cpp
@@ -759,12 +759,12 @@ void AtomVecEDPD::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  edpd_temp[nlocal] = atof(values[2]);
-  edpd_cv[nlocal] = atof(values[3]);
+  edpd_temp[nlocal] = force->numeric(FLERR,values[2]);
+  edpd_cv[nlocal] = force->numeric(FLERR,values[3]);
 
   x[nlocal][0] = coord[0];
   x[nlocal][1] = coord[1];
diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp
index 5bc5e212ff..47082a3b82 100644
--- a/src/USER-MESO/atom_vec_mdpd.cpp
+++ b/src/USER-MESO/atom_vec_mdpd.cpp
@@ -798,7 +798,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) {
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
@@ -817,7 +817,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) {
   vest[nlocal][1] = 0.0;
   vest[nlocal][2] = 0.0;
 
-  rho[nlocal] = atof(values[2]);
+  rho[nlocal] = force->numeric(FLERR,values[2]);
   drho[nlocal] = 0.0;
 
   atom->nlocal++;
@@ -830,7 +830,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) {
 
 int AtomVecMDPD::data_atom_hybrid(int nlocal, char **values)
 {
-  rho[nlocal] = atof(values[0]);
+  rho[nlocal] = force->numeric(FLERR,values[0]);
   return 3;
 }
 
diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp
index aa0dc93809..261bef1795 100644
--- a/src/USER-MESO/atom_vec_tdpd.cpp
+++ b/src/USER-MESO/atom_vec_tdpd.cpp
@@ -792,7 +792,7 @@ void AtomVecTDPD::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp
index 020284312b..fb2b1ccc69 100644
--- a/src/USER-SMD/atom_vec_smd.cpp
+++ b/src/USER-SMD/atom_vec_smd.cpp
@@ -1029,7 +1029,7 @@ void AtomVecSMD::data_atom(double *coord, imageint imagetmp, char **values) {
 
         tag[nlocal] = ATOTAGINT(values[0]);
 
-        type[nlocal] = atoi(values[1]);
+        type[nlocal] = force->inumeric(FLERR,values[1]);
         if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
                 error->one(FLERR, "Invalid atom type in Atoms section of data file");
 
@@ -1037,27 +1037,27 @@ void AtomVecSMD::data_atom(double *coord, imageint imagetmp, char **values) {
         if (molecule[nlocal] <= 0)
                 error->one(FLERR, "Invalid molecule in Atoms section of data file");
 
-        vfrac[nlocal] = atof(values[3]);
+        vfrac[nlocal] = force->numeric(FLERR,values[3]);
         if (vfrac[nlocal] < 0.0)
                 error->one(FLERR, "Invalid volume in Atoms section of data file");
 
-        rmass[nlocal] = atof(values[4]);
+        rmass[nlocal] = force->numeric(FLERR,values[4]);
         if (rmass[nlocal] == 0.0)
                 error->one(FLERR, "Invalid mass in Atoms section of data file");
 
-        radius[nlocal] = atof(values[5]);
+        radius[nlocal] = force->numeric(FLERR,values[5]);
         if (radius[nlocal] < 0.0)
                 error->one(FLERR, "Invalid radius in Atoms section of data file");
 
-        contact_radius[nlocal] = atof(values[6]);
+        contact_radius[nlocal] = force->numeric(FLERR,values[6]);
         if (contact_radius[nlocal] < 0.0)
                 error->one(FLERR, "Invalid contact radius in Atoms section of data file");
 
         e[nlocal] = 0.0;
 
-        x0[nlocal][0] = atof(values[7]);
-        x0[nlocal][1] = atof(values[8]);
-        x0[nlocal][2] = atof(values[9]);
+        x0[nlocal][0] = force->numeric(FLERR,values[7]);
+        x0[nlocal][1] = force->numeric(FLERR,values[8]);
+        x0[nlocal][2] = force->numeric(FLERR,values[9]);
 
         x[nlocal][0] = coord[0];
         x[nlocal][1] = coord[1];
@@ -1108,12 +1108,12 @@ int AtomVecSMD::data_atom_hybrid(int /*nlocal*/, char **/*values*/) {
  ------------------------------------------------------------------------- */
 
 void AtomVecSMD::data_vel(int m, char **values) {
-        v[m][0] = atof(values[0]);
-        v[m][1] = atof(values[1]);
-        v[m][2] = atof(values[2]);
-        vest[m][0] = atof(values[0]);
-        vest[m][1] = atof(values[1]);
-        vest[m][2] = atof(values[2]);
+        v[m][0] = force->numeric(FLERR,values[0]);
+        v[m][1] = force->numeric(FLERR,values[1]);
+        v[m][2] = force->numeric(FLERR,values[2]);
+        vest[m][0] = force->numeric(FLERR,values[0]);
+        vest[m][1] = force->numeric(FLERR,values[1]);
+        vest[m][2] = force->numeric(FLERR,values[2]);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-SPH/atom_vec_meso.cpp b/src/USER-SPH/atom_vec_meso.cpp
index 7dc6c6f7bd..144eaa2433 100644
--- a/src/USER-SPH/atom_vec_meso.cpp
+++ b/src/USER-SPH/atom_vec_meso.cpp
@@ -843,13 +843,13 @@ void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) {
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  rho[nlocal] = atof(values[2]);
-  e[nlocal] = atof(values[3]);
-  cv[nlocal] = atof(values[4]);
+  rho[nlocal] = force->numeric(FLERR,values[2]);
+  e[nlocal] = force->numeric(FLERR,values[3]);
+  cv[nlocal] = force->numeric(FLERR,values[4]);
 
   x[nlocal][0] = coord[0];
   x[nlocal][1] = coord[1];
@@ -881,9 +881,9 @@ void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) {
 
 int AtomVecMeso::data_atom_hybrid(int nlocal, char **values) {
 
-  rho[nlocal] = atof(values[0]);
-  e[nlocal] = atof(values[1]);
-  cv[nlocal] = atof(values[2]);
+  rho[nlocal] = force->numeric(FLERR,values[0]);
+  e[nlocal] = force->numeric(FLERR,values[1]);
+  cv[nlocal] = force->numeric(FLERR,values[2]);
 
   return 3;
 }
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index a7ca6fcb19..33caea05a2 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -113,9 +113,9 @@ int AtomVec::grow_nmax_bonus(int nmax_bonus)
 void AtomVec::data_vel(int m, char **values)
 {
   double **v = atom->v;
-  v[m][0] = atof(values[0]);
-  v[m][1] = atof(values[1]);
-  v[m][2] = atof(values[2]);
+  v[m][0] = force->numeric(FLERR,values[0]);
+  v[m][1] = force->numeric(FLERR,values[1]);
+  v[m][2] = force->numeric(FLERR,values[2]);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp
index e1c9a1e524..0f391baae9 100644
--- a/src/atom_vec_atomic.cpp
+++ b/src/atom_vec_atomic.cpp
@@ -612,7 +612,7 @@ void AtomVecAtomic::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index d5f286c077..f54605fbb0 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -1280,16 +1280,16 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  body[nlocal] = atoi(values[2]);
+  body[nlocal] = force->inumeric(FLERR,values[2]);
   if (body[nlocal] == 0) body[nlocal] = -1;
   else if (body[nlocal] == 1) body[nlocal] = 0;
   else error->one(FLERR,"Invalid bodyflag in Atoms section of data file");
 
-  rmass[nlocal] = atof(values[3]);
+  rmass[nlocal] = force->numeric(FLERR,values[3]);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1318,12 +1318,12 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecBody::data_atom_hybrid(int nlocal, char **values)
 {
-  body[nlocal] = atoi(values[0]);
+  body[nlocal] = force->inumeric(FLERR,values[0]);
   if (body[nlocal] == 0) body[nlocal] = -1;
   else if (body[nlocal] == 1) body[nlocal] = 0;
   else error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  rmass[nlocal] = atof(values[1]);
+  rmass[nlocal] = force->numeric(FLERR,values[1]);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1350,12 +1350,12 @@ void AtomVecBody::data_body(int m, int ninteger, int ndouble,
 
 void AtomVecBody::data_vel(int m, char **values)
 {
-  v[m][0] = atof(values[0]);
-  v[m][1] = atof(values[1]);
-  v[m][2] = atof(values[2]);
-  angmom[m][0] = atof(values[3]);
-  angmom[m][1] = atof(values[4]);
-  angmom[m][2] = atof(values[5]);
+  v[m][0] = force->numeric(FLERR,values[0]);
+  v[m][1] = force->numeric(FLERR,values[1]);
+  v[m][2] = force->numeric(FLERR,values[2]);
+  angmom[m][0] = force->numeric(FLERR,values[3]);
+  angmom[m][1] = force->numeric(FLERR,values[4]);
+  angmom[m][2] = force->numeric(FLERR,values[5]);
 }
 
 /* ----------------------------------------------------------------------
@@ -1364,9 +1364,9 @@ void AtomVecBody::data_vel(int m, char **values)
 
 int AtomVecBody::data_vel_hybrid(int m, char **values)
 {
-  angmom[m][0] = atof(values[0]);
-  angmom[m][1] = atof(values[1]);
-  angmom[m][2] = atof(values[2]);
+  angmom[m][0] = force->numeric(FLERR,values[0]);
+  angmom[m][1] = force->numeric(FLERR,values[1]);
+  angmom[m][2] = force->numeric(FLERR,values[2]);
   return 3;
 }
 
diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp
index 440393385d..a6fd5962ca 100644
--- a/src/atom_vec_charge.cpp
+++ b/src/atom_vec_charge.cpp
@@ -663,11 +663,11 @@ void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  q[nlocal] = atof(values[2]);
+  q[nlocal] = force->numeric(FLERR,values[2]);
 
   x[nlocal][0] = coord[0];
   x[nlocal][1] = coord[1];
@@ -690,7 +690,7 @@ void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecCharge::data_atom_hybrid(int nlocal, char **values)
 {
-  q[nlocal] = atof(values[0]);
+  q[nlocal] = force->numeric(FLERR,values[0]);
 
   return 1;
 }
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index 2bf3f683d0..1fc713e583 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -1141,16 +1141,16 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp,
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  ellipsoid[nlocal] = atoi(values[2]);
+  ellipsoid[nlocal] = force->inumeric(FLERR,values[2]);
   if (ellipsoid[nlocal] == 0) ellipsoid[nlocal] = -1;
   else if (ellipsoid[nlocal] == 1) ellipsoid[nlocal] = 0;
   else error->one(FLERR,"Invalid ellipsoidflag in Atoms section of data file");
 
-  rmass[nlocal] = atof(values[3]);
+  rmass[nlocal] = force->numeric(FLERR,values[3]);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1178,12 +1178,12 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecEllipsoid::data_atom_hybrid(int nlocal, char **values)
 {
-  ellipsoid[nlocal] = atoi(values[0]);
+  ellipsoid[nlocal] = force->inumeric(FLERR,values[0]);
   if (ellipsoid[nlocal] == 0) ellipsoid[nlocal] = -1;
   else if (ellipsoid[nlocal] == 1) ellipsoid[nlocal] = 0;
   else error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  rmass[nlocal] = atof(values[1]);
+  rmass[nlocal] = force->numeric(FLERR,values[1]);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1202,17 +1202,17 @@ void AtomVecEllipsoid::data_atom_bonus(int m, char **values)
   if (nlocal_bonus == nmax_bonus) grow_bonus();
 
   double *shape = bonus[nlocal_bonus].shape;
-  shape[0] = 0.5 * atof(values[0]);
-  shape[1] = 0.5 * atof(values[1]);
-  shape[2] = 0.5 * atof(values[2]);
+  shape[0] = 0.5 * force->numeric(FLERR,values[0]);
+  shape[1] = 0.5 * force->numeric(FLERR,values[1]);
+  shape[2] = 0.5 * force->numeric(FLERR,values[2]);
   if (shape[0] <= 0.0 || shape[1] <= 0.0 || shape[2] <= 0.0)
     error->one(FLERR,"Invalid shape in Ellipsoids section of data file");
 
   double *quat = bonus[nlocal_bonus].quat;
-  quat[0] = atof(values[3]);
-  quat[1] = atof(values[4]);
-  quat[2] = atof(values[5]);
-  quat[3] = atof(values[6]);
+  quat[0] = force->numeric(FLERR,values[3]);
+  quat[1] = force->numeric(FLERR,values[4]);
+  quat[2] = force->numeric(FLERR,values[5]);
+  quat[3] = force->numeric(FLERR,values[6]);
   MathExtra::qnormalize(quat);
 
   // reset ellipsoid mass
@@ -1230,12 +1230,12 @@ void AtomVecEllipsoid::data_atom_bonus(int m, char **values)
 
 void AtomVecEllipsoid::data_vel(int m, char **values)
 {
-  v[m][0] = atof(values[0]);
-  v[m][1] = atof(values[1]);
-  v[m][2] = atof(values[2]);
-  angmom[m][0] = atof(values[3]);
-  angmom[m][1] = atof(values[4]);
-  angmom[m][2] = atof(values[5]);
+  v[m][0] = force->numeric(FLERR,values[0]);
+  v[m][1] = force->numeric(FLERR,values[1]);
+  v[m][2] = force->numeric(FLERR,values[2]);
+  angmom[m][0] = force->numeric(FLERR,values[3]);
+  angmom[m][1] = force->numeric(FLERR,values[4]);
+  angmom[m][2] = force->numeric(FLERR,values[5]);
 }
 
 /* ----------------------------------------------------------------------
@@ -1244,9 +1244,9 @@ void AtomVecEllipsoid::data_vel(int m, char **values)
 
 int AtomVecEllipsoid::data_vel_hybrid(int m, char **values)
 {
-  angmom[m][0] = atof(values[0]);
-  angmom[m][1] = atof(values[1]);
-  angmom[m][2] = atof(values[2]);
+  angmom[m][0] = force->numeric(FLERR,values[0]);
+  angmom[m][1] = force->numeric(FLERR,values[1]);
+  angmom[m][2] = force->numeric(FLERR,values[2]);
   return 3;
 }
 
diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp
index 7e1fb01e5d..cf99a90632 100644
--- a/src/atom_vec_hybrid.cpp
+++ b/src/atom_vec_hybrid.cpp
@@ -863,7 +863,7 @@ void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
@@ -903,9 +903,9 @@ void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values)
 
 void AtomVecHybrid::data_vel(int m, char **values)
 {
-  v[m][0] = atof(values[0]);
-  v[m][1] = atof(values[1]);
-  v[m][2] = atof(values[2]);
+  v[m][0] = force->numeric(FLERR,values[0]);
+  v[m][1] = force->numeric(FLERR,values[1]);
+  v[m][2] = force->numeric(FLERR,values[2]);
 
   // each sub-style parses sub-style specific values
 
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index 020b622c93..f229297798 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -1037,16 +1037,16 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values)
 
   tag[nlocal] = ATOTAGINT(values[0]);
   molecule[nlocal] = ATOTAGINT(values[1]);
-  type[nlocal] = atoi(values[2]);
+  type[nlocal] = force->inumeric(FLERR,values[2]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  line[nlocal] = atoi(values[3]);
+  line[nlocal] = force->inumeric(FLERR,values[3]);
   if (line[nlocal] == 0) line[nlocal] = -1;
   else if (line[nlocal] == 1) line[nlocal] = 0;
   else error->one(FLERR,"Invalid lineflag in Atoms section of data file");
 
-  rmass[nlocal] = atof(values[4]);
+  rmass[nlocal] = force->numeric(FLERR,values[4]);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1082,12 +1082,12 @@ int AtomVecLine::data_atom_hybrid(int nlocal, char **values)
 {
   molecule[nlocal] = ATOTAGINT(values[0]);
 
-  line[nlocal] = atoi(values[1]);
+  line[nlocal] = force->inumeric(FLERR,values[1]);
   if (line[nlocal] == 0) line[nlocal] = -1;
   else if (line[nlocal] == 1) line[nlocal] = 0;
   else error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  rmass[nlocal] = atof(values[2]);
+  rmass[nlocal] = force->numeric(FLERR,values[2]);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1110,10 +1110,10 @@ void AtomVecLine::data_atom_bonus(int m, char **values)
 
   if (nlocal_bonus == nmax_bonus) grow_bonus();
 
-  double x1 = atof(values[0]);
-  double y1 = atof(values[1]);
-  double x2 = atof(values[2]);
-  double y2 = atof(values[3]);
+  double x1 = force->numeric(FLERR,values[0]);
+  double y1 = force->numeric(FLERR,values[1]);
+  double x2 = force->numeric(FLERR,values[2]);
+  double y2 = force->numeric(FLERR,values[3]);
   double dx = x2 - x1;
   double dy = y2 - y1;
   double length = sqrt(dx*dx + dy*dy);
@@ -1150,12 +1150,12 @@ void AtomVecLine::data_atom_bonus(int m, char **values)
 
 void AtomVecLine::data_vel(int m, char **values)
 {
-  v[m][0] = atof(values[0]);
-  v[m][1] = atof(values[1]);
-  v[m][2] = atof(values[2]);
-  omega[m][0] = atof(values[3]);
-  omega[m][1] = atof(values[4]);
-  omega[m][2] = atof(values[5]);
+  v[m][0] = force->numeric(FLERR,values[0]);
+  v[m][1] = force->numeric(FLERR,values[1]);
+  v[m][2] = force->numeric(FLERR,values[2]);
+  omega[m][0] = force->numeric(FLERR,values[3]);
+  omega[m][1] = force->numeric(FLERR,values[4]);
+  omega[m][2] = force->numeric(FLERR,values[5]);
 }
 
 /* ----------------------------------------------------------------------
@@ -1164,9 +1164,9 @@ void AtomVecLine::data_vel(int m, char **values)
 
 int AtomVecLine::data_vel_hybrid(int m, char **values)
 {
-  omega[m][0] = atof(values[0]);
-  omega[m][1] = atof(values[1]);
-  omega[m][2] = atof(values[2]);
+  omega[m][0] = force->numeric(FLERR,values[0]);
+  omega[m][1] = force->numeric(FLERR,values[1]);
+  omega[m][2] = force->numeric(FLERR,values[2]);
   return 3;
 }
 
diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp
index dec98e5200..705b7411e7 100644
--- a/src/atom_vec_sphere.cpp
+++ b/src/atom_vec_sphere.cpp
@@ -965,15 +965,15 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = atoi(values[1]);
+  type[nlocal] = force->inumeric(FLERR,values[1]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  radius[nlocal] = 0.5 * atof(values[2]);
+  radius[nlocal] = 0.5 * force->numeric(FLERR,values[2]);
   if (radius[nlocal] < 0.0)
     error->one(FLERR,"Invalid radius in Atoms section of data file");
 
-  double density = atof(values[3]);
+  double density = force->numeric(FLERR,values[3]);
   if (density <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1006,11 +1006,11 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecSphere::data_atom_hybrid(int nlocal, char **values)
 {
-  radius[nlocal] = 0.5 * atof(values[0]);
+  radius[nlocal] = 0.5 * force->numeric(FLERR,values[0]);
   if (radius[nlocal] < 0.0)
     error->one(FLERR,"Invalid radius in Atoms section of data file");
 
-  double density = atof(values[1]);
+  double density = force->numeric(FLERR,values[1]);
   if (density <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1028,12 +1028,12 @@ int AtomVecSphere::data_atom_hybrid(int nlocal, char **values)
 
 void AtomVecSphere::data_vel(int m, char **values)
 {
-  v[m][0] = atof(values[0]);
-  v[m][1] = atof(values[1]);
-  v[m][2] = atof(values[2]);
-  omega[m][0] = atof(values[3]);
-  omega[m][1] = atof(values[4]);
-  omega[m][2] = atof(values[5]);
+  v[m][0] = force->numeric(FLERR,values[0]);
+  v[m][1] = force->numeric(FLERR,values[1]);
+  v[m][2] = force->numeric(FLERR,values[2]);
+  omega[m][0] = force->numeric(FLERR,values[3]);
+  omega[m][1] = force->numeric(FLERR,values[4]);
+  omega[m][2] = force->numeric(FLERR,values[5]);
 }
 
 /* ----------------------------------------------------------------------
@@ -1042,9 +1042,9 @@ void AtomVecSphere::data_vel(int m, char **values)
 
 int AtomVecSphere::data_vel_hybrid(int m, char **values)
 {
-  omega[m][0] = atof(values[0]);
-  omega[m][1] = atof(values[1]);
-  omega[m][2] = atof(values[2]);
+  omega[m][0] = force->numeric(FLERR,values[0]);
+  omega[m][1] = force->numeric(FLERR,values[1]);
+  omega[m][2] = force->numeric(FLERR,values[2]);
   return 3;
 }
 
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index 8fbe0a92dc..9f4557b63d 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -1436,16 +1436,16 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values)
 
   tag[nlocal] = ATOTAGINT(values[0]);
   molecule[nlocal] = ATOTAGINT(values[1]);
-  type[nlocal] = atoi(values[2]);
+  type[nlocal] = force->inumeric(FLERR,values[2]);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  tri[nlocal] = atoi(values[3]);
+  tri[nlocal] = force->inumeric(FLERR,values[3]);
   if (tri[nlocal] == 0) tri[nlocal] = -1;
   else if (tri[nlocal] == 1) tri[nlocal] = 0;
   else error->one(FLERR,"Invalid triflag in Atoms section of data file");
 
-  rmass[nlocal] = atof(values[4]);
+  rmass[nlocal] = force->numeric(FLERR,values[4]);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1484,12 +1484,12 @@ int AtomVecTri::data_atom_hybrid(int nlocal, char **values)
 {
   molecule[nlocal] = ATOTAGINT(values[0]);
 
-  tri[nlocal] = atoi(values[1]);
+  tri[nlocal] = force->inumeric(FLERR,values[1]);
   if (tri[nlocal] == 0) tri[nlocal] = -1;
   else if (tri[nlocal] == 1) tri[nlocal] = 0;
   else error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  rmass[nlocal] = atof(values[2]);
+  rmass[nlocal] = force->numeric(FLERR,values[2]);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1513,15 +1513,15 @@ void AtomVecTri::data_atom_bonus(int m, char **values)
   if (nlocal_bonus == nmax_bonus) grow_bonus();
 
   double c1[3],c2[3],c3[3];
-  c1[0] = atof(values[0]);
-  c1[1] = atof(values[1]);
-  c1[2] = atof(values[2]);
-  c2[0] = atof(values[3]);
-  c2[1] = atof(values[4]);
-  c2[2] = atof(values[5]);
-  c3[0] = atof(values[6]);
-  c3[1] = atof(values[7]);
-  c3[2] = atof(values[8]);
+  c1[0] = force->numeric(FLERR,values[0]);
+  c1[1] = force->numeric(FLERR,values[1]);
+  c1[2] = force->numeric(FLERR,values[2]);
+  c2[0] = force->numeric(FLERR,values[3]);
+  c2[1] = force->numeric(FLERR,values[4]);
+  c2[2] = force->numeric(FLERR,values[5]);
+  c3[0] = force->numeric(FLERR,values[6]);
+  c3[1] = force->numeric(FLERR,values[7]);
+  c3[2] = force->numeric(FLERR,values[8]);
 
   // check for duplicate points
 
@@ -1641,15 +1641,15 @@ void AtomVecTri::data_atom_bonus(int m, char **values)
 
 void AtomVecTri::data_vel(int m, char **values)
 {
-  v[m][0] = atof(values[0]);
-  v[m][1] = atof(values[1]);
-  v[m][2] = atof(values[2]);
-  omega[m][0] = atof(values[3]);
-  omega[m][1] = atof(values[4]);
-  omega[m][2] = atof(values[5]);
-  angmom[m][0] = atof(values[6]);
-  angmom[m][1] = atof(values[7]);
-  angmom[m][2] = atof(values[8]);
+  v[m][0] = force->numeric(FLERR,values[0]);
+  v[m][1] = force->numeric(FLERR,values[1]);
+  v[m][2] = force->numeric(FLERR,values[2]);
+  omega[m][0] = force->numeric(FLERR,values[3]);
+  omega[m][1] = force->numeric(FLERR,values[4]);
+  omega[m][2] = force->numeric(FLERR,values[5]);
+  angmom[m][0] = force->numeric(FLERR,values[6]);
+  angmom[m][1] = force->numeric(FLERR,values[7]);
+  angmom[m][2] = force->numeric(FLERR,values[8]);
 }
 
 /* ----------------------------------------------------------------------
@@ -1658,12 +1658,12 @@ void AtomVecTri::data_vel(int m, char **values)
 
 int AtomVecTri::data_vel_hybrid(int m, char **values)
 {
-  omega[m][0] = atof(values[0]);
-  omega[m][1] = atof(values[1]);
-  omega[m][2] = atof(values[2]);
-  angmom[m][0] = atof(values[3]);
-  angmom[m][1] = atof(values[4]);
-  angmom[m][2] = atof(values[5]);
+  omega[m][0] = force->numeric(FLERR,values[0]);
+  omega[m][1] = force->numeric(FLERR,values[1]);
+  omega[m][2] = force->numeric(FLERR,values[2]);
+  angmom[m][0] = force->numeric(FLERR,values[3]);
+  angmom[m][1] = force->numeric(FLERR,values[4]);
+  angmom[m][2] = force->numeric(FLERR,values[5]);
   return 6;
 }
 

From b469ff6791c2d35a417696f6a0cc4df4bac8a082 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Jul 2019 16:06:30 -0400
Subject: [PATCH 430/760] need to include 'force.h' header for conversion
 functions

---
 src/DIPOLE/atom_vec_dipole.cpp           | 1 +
 src/KOKKOS/atom_vec_angle_kokkos.cpp     | 1 +
 src/KOKKOS/atom_vec_atomic_kokkos.cpp    | 1 +
 src/KOKKOS/atom_vec_bond_kokkos.cpp      | 1 +
 src/KOKKOS/atom_vec_charge_kokkos.cpp    | 1 +
 src/KOKKOS/atom_vec_dpd_kokkos.cpp       | 1 +
 src/KOKKOS/atom_vec_full_kokkos.cpp      | 1 +
 src/KOKKOS/atom_vec_hybrid_kokkos.cpp    | 1 +
 src/KOKKOS/atom_vec_molecular_kokkos.cpp | 1 +
 src/MOLECULE/atom_vec_angle.cpp          | 1 +
 src/MOLECULE/atom_vec_bond.cpp           | 1 +
 src/MOLECULE/atom_vec_full.cpp           | 1 +
 src/MOLECULE/atom_vec_molecular.cpp      | 1 +
 src/MOLECULE/atom_vec_template.cpp       | 1 +
 src/PERI/atom_vec_peri.cpp               | 1 +
 src/SPIN/atom_vec_spin.cpp               | 1 +
 src/USER-DPD/atom_vec_dpd.cpp            | 1 +
 src/USER-MESO/atom_vec_edpd.cpp          | 1 +
 src/USER-MESO/atom_vec_mdpd.cpp          | 1 +
 src/USER-SPH/atom_vec_meso.cpp           | 1 +
 src/atom_vec_atomic.cpp                  | 1 +
 src/atom_vec_charge.cpp                  | 1 +
 src/atom_vec_hybrid.cpp                  | 1 +
 23 files changed, 23 insertions(+)

diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp
index c6f8fbb432..b469327c80 100644
--- a/src/DIPOLE/atom_vec_dipole.cpp
+++ b/src/DIPOLE/atom_vec_dipole.cpp
@@ -17,6 +17,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index 36fa47c712..b6cf8ba2b2 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -16,6 +16,7 @@
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index 61703d1cc8..b0cf4e483a 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -16,6 +16,7 @@
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index bbf9f58b58..bac06e7845 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -16,6 +16,7 @@
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index be267d8b16..44f9a44052 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -16,6 +16,7 @@
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index ffbfc75a93..d3c3e71331 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -16,6 +16,7 @@
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index 1974c12ebb..c10402de8c 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -16,6 +16,7 @@
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
index 88dbdd068a..4c3de20a49 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
@@ -16,6 +16,7 @@
 #include "atom_vec_hybrid_kokkos.h"
 #include "atom_kokkos.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory_kokkos.h"
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index 060228f37e..0616b3dfe0 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -18,6 +18,7 @@
 #include "domain.h"
 #include "modify.h"
 #include "fix.h"
+#include "force.h"
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp
index 338ac2879e..594a039463 100644
--- a/src/MOLECULE/atom_vec_angle.cpp
+++ b/src/MOLECULE/atom_vec_angle.cpp
@@ -16,6 +16,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp
index 96797bcd55..12eafbc6ce 100644
--- a/src/MOLECULE/atom_vec_bond.cpp
+++ b/src/MOLECULE/atom_vec_bond.cpp
@@ -16,6 +16,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp
index bfd1864d6e..4cad70f782 100644
--- a/src/MOLECULE/atom_vec_full.cpp
+++ b/src/MOLECULE/atom_vec_full.cpp
@@ -16,6 +16,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp
index 7e4d4fadad..dfd833d1c8 100644
--- a/src/MOLECULE/atom_vec_molecular.cpp
+++ b/src/MOLECULE/atom_vec_molecular.cpp
@@ -16,6 +16,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp
index c856684330..2498010888 100644
--- a/src/MOLECULE/atom_vec_template.cpp
+++ b/src/MOLECULE/atom_vec_template.cpp
@@ -16,6 +16,7 @@
 #include "atom_vec_template.h"
 #include "atom.h"
 #include "molecule.h"
+#include "force.h"
 #include "comm.h"
 #include "domain.h"
 #include "modify.h"
diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp
index a8a94b86c9..9b262477a6 100644
--- a/src/PERI/atom_vec_peri.cpp
+++ b/src/PERI/atom_vec_peri.cpp
@@ -22,6 +22,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "citeme.h"
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index 1d82114fe8..ba33372542 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -32,6 +32,7 @@
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
+#include "force.h"
 #include "memory.h"
 #include "modify.h"
 
diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp
index c67034baf2..776de845ab 100644
--- a/src/USER-DPD/atom_vec_dpd.cpp
+++ b/src/USER-DPD/atom_vec_dpd.cpp
@@ -20,6 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp
index b55573e409..25049ce003 100644
--- a/src/USER-MESO/atom_vec_edpd.cpp
+++ b/src/USER-MESO/atom_vec_edpd.cpp
@@ -16,6 +16,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "update.h"
diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp
index 47082a3b82..9952182851 100644
--- a/src/USER-MESO/atom_vec_mdpd.cpp
+++ b/src/USER-MESO/atom_vec_mdpd.cpp
@@ -17,6 +17,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "update.h"
diff --git a/src/USER-SPH/atom_vec_meso.cpp b/src/USER-SPH/atom_vec_meso.cpp
index 144eaa2433..763ce5af5a 100644
--- a/src/USER-SPH/atom_vec_meso.cpp
+++ b/src/USER-SPH/atom_vec_meso.cpp
@@ -17,6 +17,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp
index 0f391baae9..2f01424d9d 100644
--- a/src/atom_vec_atomic.cpp
+++ b/src/atom_vec_atomic.cpp
@@ -16,6 +16,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp
index a6fd5962ca..03ef95a2e4 100644
--- a/src/atom_vec_charge.cpp
+++ b/src/atom_vec_charge.cpp
@@ -16,6 +16,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp
index cf99a90632..94391ec9f3 100644
--- a/src/atom_vec_hybrid.cpp
+++ b/src/atom_vec_hybrid.cpp
@@ -16,6 +16,7 @@
 #include "atom_vec_hybrid.h"
 #include "atom.h"
 #include "domain.h"
+#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"

From 13d4fbdcfbad171fd83ac74d7dcc66170979cd05 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Jul 2019 16:23:36 -0400
Subject: [PATCH 431/760] clean up includes in QEQ, REPLICA, and RIGID packages

---
 src/PERI/pair_peri_ves.cpp             |  1 -
 src/QEQ/fix_qeq.cpp                    | 12 +-----------
 src/QEQ/fix_qeq_dynamic.cpp            |  5 +----
 src/QEQ/fix_qeq_fire.cpp               |  5 +----
 src/QEQ/fix_qeq_point.cpp              |  3 ---
 src/QEQ/fix_qeq_shielded.cpp           |  3 ---
 src/QEQ/fix_qeq_slater.cpp             |  3 ---
 src/REPLICA/compute_event_displace.cpp |  3 ---
 src/REPLICA/fix_event.cpp              |  8 +-------
 src/REPLICA/fix_event_hyper.cpp        |  9 +--------
 src/REPLICA/fix_event_prd.cpp          |  9 +--------
 src/REPLICA/fix_event_tad.cpp          |  9 +--------
 src/REPLICA/fix_hyper_global.cpp       |  2 --
 src/REPLICA/fix_hyper_local.cpp        |  3 +--
 src/REPLICA/fix_hyper_local.h          |  1 -
 src/REPLICA/fix_neb.cpp                |  1 -
 src/REPLICA/hyper.cpp                  |  4 +---
 src/REPLICA/neb.cpp                    |  5 -----
 src/REPLICA/prd.cpp                    |  9 ---------
 src/REPLICA/tad.cpp                    | 12 ------------
 src/REPLICA/temper.cpp                 |  4 ----
 src/REPLICA/verlet_split.cpp           |  1 -
 src/RIGID/compute_erotate_rigid.cpp    |  1 -
 src/RIGID/compute_ke_rigid.cpp         |  1 -
 src/RIGID/compute_rigid_local.cpp      |  1 -
 25 files changed, 9 insertions(+), 106 deletions(-)

diff --git a/src/PERI/pair_peri_ves.cpp b/src/PERI/pair_peri_ves.cpp
index 930ecc6812..bd1eaa5fd2 100644
--- a/src/PERI/pair_peri_ves.cpp
+++ b/src/PERI/pair_peri_ves.cpp
@@ -18,7 +18,6 @@
 #include "pair_peri_ves.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "domain.h"
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index 2e0b7edbe5..7768c01a41 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -17,28 +17,18 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_qeq.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
-#include "domain.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "update.h"
 #include "force.h"
-#include "kspace.h"
-#include "group.h"
-#include "pair.h"
-#include "respa.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace FixConst;
 
 #define MAXLINE 1024
diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp
index fb5fd2ddac..a2cc683b56 100644
--- a/src/QEQ/fix_qeq_dynamic.cpp
+++ b/src/QEQ/fix_qeq_dynamic.cpp
@@ -16,23 +16,20 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_qeq_dynamic.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
-#include "domain.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
 #include "force.h"
 #include "group.h"
-#include "pair.h"
 #include "kspace.h"
 #include "respa.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp
index 561a82b714..265528a089 100644
--- a/src/QEQ/fix_qeq_fire.cpp
+++ b/src/QEQ/fix_qeq_fire.cpp
@@ -16,25 +16,22 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_qeq_fire.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
-#include "domain.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
 #include "force.h"
 #include "group.h"
-#include "pair.h"
 #include "pair_comb.h"
 #include "pair_comb3.h"
 #include "kspace.h"
 #include "respa.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp
index bb3ce835fc..8fb9fd3273 100644
--- a/src/QEQ/fix_qeq_point.cpp
+++ b/src/QEQ/fix_qeq_point.cpp
@@ -17,12 +17,9 @@
 
 #include "fix_qeq_point.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
-#include "domain.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index 60ff62ca07..13e25475ae 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -17,12 +17,9 @@
 
 #include "fix_qeq_shielded.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
-#include "domain.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp
index 95105b5ef2..4f5369eb87 100644
--- a/src/QEQ/fix_qeq_slater.cpp
+++ b/src/QEQ/fix_qeq_slater.cpp
@@ -17,12 +17,10 @@
 
 #include "fix_qeq_slater.h"
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
-#include "domain.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
@@ -33,7 +31,6 @@
 #include "kspace.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/REPLICA/compute_event_displace.cpp b/src/REPLICA/compute_event_displace.cpp
index 4c8d022d70..a6abcce85d 100644
--- a/src/REPLICA/compute_event_displace.cpp
+++ b/src/REPLICA/compute_event_displace.cpp
@@ -17,14 +17,11 @@
 
 #include "compute_event_displace.h"
 #include <mpi.h>
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "domain.h"
 #include "modify.h"
 #include "fix_event.h"
-#include "memory.h"
 #include "error.h"
 #include "force.h"
 #include "update.h"
diff --git a/src/REPLICA/fix_event.cpp b/src/REPLICA/fix_event.cpp
index 8cf1acba94..41f91332cb 100644
--- a/src/REPLICA/fix_event.cpp
+++ b/src/REPLICA/fix_event.cpp
@@ -16,16 +16,10 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_event.h"
-#include <cstdlib>
-#include <cstring>
 #include "atom.h"
-#include "update.h"
 #include "domain.h"
-#include "neighbor.h"
-#include "comm.h"
-#include "universe.h"
-#include "memory.h"
 #include "error.h"
+#include "memory.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/REPLICA/fix_event_hyper.cpp b/src/REPLICA/fix_event_hyper.cpp
index 3dd1a03eb9..0d32516dee 100644
--- a/src/REPLICA/fix_event_hyper.cpp
+++ b/src/REPLICA/fix_event_hyper.cpp
@@ -12,16 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_event_hyper.h"
-#include <cstdlib>
-#include <cstring>
-#include "atom.h"
-#include "update.h"
-#include "domain.h"
-#include "neighbor.h"
 #include "comm.h"
-#include "universe.h"
-#include "memory.h"
 #include "error.h"
+#include "update.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/REPLICA/fix_event_prd.cpp b/src/REPLICA/fix_event_prd.cpp
index 63c9c2718b..19a89e988c 100644
--- a/src/REPLICA/fix_event_prd.cpp
+++ b/src/REPLICA/fix_event_prd.cpp
@@ -16,16 +16,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_event_prd.h"
-#include <cstdlib>
-#include <cstring>
-#include "atom.h"
-#include "update.h"
-#include "domain.h"
-#include "neighbor.h"
 #include "comm.h"
-#include "universe.h"
-#include "memory.h"
 #include "error.h"
+#include "update.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/REPLICA/fix_event_tad.cpp b/src/REPLICA/fix_event_tad.cpp
index b92bc1fd73..d0b94a216b 100644
--- a/src/REPLICA/fix_event_tad.cpp
+++ b/src/REPLICA/fix_event_tad.cpp
@@ -16,16 +16,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_event_tad.h"
-#include <cstdlib>
-#include <cstring>
-#include "atom.h"
-#include "update.h"
-#include "domain.h"
-#include "neighbor.h"
 #include "comm.h"
-#include "universe.h"
-#include "memory.h"
 #include "error.h"
+#include "update.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp
index a58798a63e..5e9da02768 100644
--- a/src/REPLICA/fix_hyper_global.cpp
+++ b/src/REPLICA/fix_hyper_global.cpp
@@ -14,7 +14,6 @@
 #include "fix_hyper_global.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstring>
 #include "atom.h"
 #include "update.h"
@@ -24,7 +23,6 @@
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "neigh_list.h"
-#include "modify.h"
 #include "math_extra.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp
index 555c5234f6..e8773095d1 100644
--- a/src/REPLICA/fix_hyper_local.cpp
+++ b/src/REPLICA/fix_hyper_local.cpp
@@ -14,7 +14,6 @@
 #include "fix_hyper_local.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstring>
 #include "atom.h"
 #include "update.h"
@@ -22,10 +21,10 @@
 #include "pair.h"
 #include "domain.h"
 #include "comm.h"
+#include "my_page.h"
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "neigh_list.h"
-#include "modify.h"
 #include "math_extra.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/REPLICA/fix_hyper_local.h b/src/REPLICA/fix_hyper_local.h
index 6f13acb606..8fb3a445c2 100644
--- a/src/REPLICA/fix_hyper_local.h
+++ b/src/REPLICA/fix_hyper_local.h
@@ -21,7 +21,6 @@ FixStyle(hyper/local,FixHyperLocal)
 #define LMP_FIX_HYPER_LOCAL_H
 
 #include "fix_hyper.h"
-#include "my_page.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp
index 2803c37b23..7b377ae9ec 100644
--- a/src/REPLICA/fix_neb.cpp
+++ b/src/REPLICA/fix_neb.cpp
@@ -19,7 +19,6 @@
 #include "fix_neb.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "universe.h"
 #include "update.h"
diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp
index c400ae097d..af2a963616 100644
--- a/src/REPLICA/hyper.cpp
+++ b/src/REPLICA/hyper.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "hyper.h"
-#include <cmath>
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include "update.h"
-#include "atom.h"
 #include "domain.h"
 #include "region.h"
 #include "integrate.h"
diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp
index b670f3d8f1..84337ce8ae 100644
--- a/src/REPLICA/neb.cpp
+++ b/src/REPLICA/neb.cpp
@@ -11,12 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
-// due to OpenMPI bug which sets INT64_MAX via its mpi.h
-//   before lmptype.h can set flags to insure it is done correctly
-
 #include "neb.h"
-#include "lmptype.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp
index 19a12ddbbb..f631cc6a0a 100644
--- a/src/REPLICA/prd.cpp
+++ b/src/REPLICA/prd.cpp
@@ -15,15 +15,8 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
-// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
-// due to OpenMPI bug which sets INT64_MAX via its mpi.h
-//   before lmptype.h can set flags to insure it is done correctly
-
 #include "prd.h"
-#include "lmptype.h"
 #include <mpi.h>
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "universe.h"
 #include "update.h"
@@ -40,11 +33,9 @@
 #include "fix.h"
 #include "fix_event_prd.h"
 #include "force.h"
-#include "pair.h"
 #include "random_park.h"
 #include "random_mars.h"
 #include "output.h"
-#include "dump.h"
 #include "finish.h"
 #include "timer.h"
 #include "memory.h"
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index 90667b8865..8a51f6d00e 100644
--- a/src/REPLICA/tad.cpp
+++ b/src/REPLICA/tad.cpp
@@ -15,36 +15,24 @@
    Contributing author: Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
-// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
-// due to OpenMPI bug which sets INT64_MAX via its mpi.h
-//   before lmptype.h can set flags to insure it is done correctly
-
 #include "tad.h"
-#include "lmptype.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "universe.h"
 #include "update.h"
 #include "atom.h"
 #include "domain.h"
-#include "region.h"
-#include "comm.h"
-#include "velocity.h"
 #include "integrate.h"
 #include "min.h"
 #include "neighbor.h"
 #include "modify.h"
 #include "neb.h"
 #include "compute.h"
-#include "fix.h"
 #include "fix_event_tad.h"
 #include "fix_store.h"
 #include "force.h"
-#include "pair.h"
 #include "output.h"
-#include "dump.h"
 #include "finish.h"
 #include "timer.h"
 #include "memory.h"
diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp
index 6eb50c8d9f..46fc3af649 100644
--- a/src/REPLICA/temper.cpp
+++ b/src/REPLICA/temper.cpp
@@ -17,7 +17,6 @@
 
 #include "temper.h"
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "universe.h"
 #include "domain.h"
@@ -27,13 +26,10 @@
 #include "modify.h"
 #include "compute.h"
 #include "force.h"
-#include "output.h"
-#include "thermo.h"
 #include "fix.h"
 #include "random_park.h"
 #include "finish.h"
 #include "timer.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp
index f268afe7f8..a5ed1a671d 100644
--- a/src/REPLICA/verlet_split.cpp
+++ b/src/REPLICA/verlet_split.cpp
@@ -16,7 +16,6 @@
 ------------------------------------------------------------------------- */
 
 #include "verlet_split.h"
-#include <cstring>
 #include "universe.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/RIGID/compute_erotate_rigid.cpp b/src/RIGID/compute_erotate_rigid.cpp
index 1a7236e263..e15c0deb82 100644
--- a/src/RIGID/compute_erotate_rigid.cpp
+++ b/src/RIGID/compute_erotate_rigid.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_erotate_rigid.h"
-#include <mpi.h>
 #include <cstring>
 #include "update.h"
 #include "force.h"
diff --git a/src/RIGID/compute_ke_rigid.cpp b/src/RIGID/compute_ke_rigid.cpp
index 66b7a92566..031919b7a9 100644
--- a/src/RIGID/compute_ke_rigid.cpp
+++ b/src/RIGID/compute_ke_rigid.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_ke_rigid.h"
-#include <mpi.h>
 #include <cstring>
 #include "update.h"
 #include "force.h"
diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp
index 75334bb759..57f69a64e2 100644
--- a/src/RIGID/compute_rigid_local.cpp
+++ b/src/RIGID/compute_rigid_local.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_rigid_local.h"
-#include <cmath>
 #include <cstring>
 #include "atom.h"
 #include "update.h"

From 65e281d661190ed8e1255fd31cff4a1d45d7a63d Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 7 Jul 2019 18:00:07 -0600
Subject: [PATCH 432/760] Fixed a few problems with read_dump xyz

---
 src/read_dump.cpp |  7 +++++--
 src/reader.cpp    | 10 ++++++++++
 src/reader.h      |  2 +-
 3 files changed, 16 insertions(+), 3 deletions(-)

diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 395f4c8edd..1a0a746c07 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -507,7 +507,10 @@ void ReadDump::header(int fieldinfo)
   yhi = box[1][1];
   zlo = box[2][0];
   zhi = box[2][1];
-  if (triclinic_snap) {
+
+  // value of 1 indicates possible change in tilt factors
+
+  if (triclinic_snap == 1) {
     xy = box[0][2];
     xz = box[1][2];
     yz = box[2][2];
@@ -546,7 +549,7 @@ void ReadDump::header(int fieldinfo)
       error->one(FLERR,"Read_dump triclinic status does not match simulation");
   }
 
-  // error check on requested fields exisiting in dump file
+  // error check on requested fields existing in dump file
 
   if (fieldflag < 0)
     error->one(FLERR,"Read_dump field not found in dump file");
diff --git a/src/reader.cpp b/src/reader.cpp
index cf344b37b3..5292c9c992 100644
--- a/src/reader.cpp
+++ b/src/reader.cpp
@@ -75,3 +75,13 @@ void Reader::close_file()
   else fclose(fp);
   fp = NULL;
 }
+
+/* ----------------------------------------------------------------------
+   detect unused arguments
+------------------------------------------------------------------------- */
+
+void Reader::settings(int narg, char** /*args*/)
+{
+  if (narg > 0)
+    error->all(FLERR,"Illegal read_dump command");
+}
diff --git a/src/reader.h b/src/reader.h
index 8f36bf622a..08b0010b81 100644
--- a/src/reader.h
+++ b/src/reader.h
@@ -25,7 +25,7 @@ class Reader : protected Pointers {
   Reader(class LAMMPS *);
   virtual ~Reader() {}
 
-  virtual void settings(int, char**) {};
+  virtual void settings(int, char**);
 
   virtual int read_time(bigint &) = 0;
   virtual void skip() = 0;

From 5b7ae3713b5722fc87871b716f6107885fd6cbe5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Jul 2019 21:02:51 -0400
Subject: [PATCH 433/760] clean up include handling for VORONOI package

---
 src/VORONOI/compute_voronoi_atom.cpp | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp
index 860126fa77..27252fae89 100644
--- a/src/VORONOI/compute_voronoi_atom.cpp
+++ b/src/VORONOI/compute_voronoi_atom.cpp
@@ -15,16 +15,14 @@
    Contributing author: Daniel Schwen
 ------------------------------------------------------------------------- */
 
+#include "compute_voronoi_atom.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 #include "voro++.hh"
-#include "compute_voronoi_atom.h"
 #include "atom.h"
 #include "group.h"
 #include "update.h"
-#include "modify.h"
 #include "domain.h"
 #include "memory.h"
 #include "error.h"

From 60a808d25b61d57d68513d05cc5b99491610e53d Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 7 Jul 2019 21:17:23 -0600
Subject: [PATCH 434/760] bond/react: error->all vs. error->one

also, correct several incorrect instances of error printing, which could cause code to hang without explanation
---
 src/USER-MISC/fix_bond_react.cpp | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index c641912db6..7be8ec9f4f 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -1286,7 +1286,7 @@ void FixBondReact::make_a_guess()
 
   for (int i = 0; i < nxspecial[atom->map(glove[pion][1])][0]; i++) {
     if (atom->map(xspecial[atom->map(glove[pion][1])][i]) < 0) {
-      error->all(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away1"); // parallel issues.
+      error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away"); // parallel issues.
     }
     if (i_limit_tags[(int)atom->map(xspecial[atom->map(glove[pion][1])][i])] != 0) {
       status = GUESSFAIL;
@@ -1397,7 +1397,7 @@ void FixBondReact::check_a_neighbor()
 
             //another check for ghost atoms. perhaps remove the one in make_a_guess
             if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) {
-              error->all(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away2");
+              error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away");
             }
 
             for (int j = 0; j < onemol_nxspecial[onemol_xspecial[pion][neigh]-1][0]; j++) {
@@ -1449,7 +1449,7 @@ void FixBondReact::check_a_neighbor()
 
         //another check for ghost atoms. perhaps remove the one in make_a_guess
         if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) {
-          error->all(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away3");
+          error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away");
         }
 
         for (int ii = 0; ii < onemol_nxspecial[onemol_xspecial[pion][neigh]-1][0]; ii++) {
@@ -1560,7 +1560,7 @@ void FixBondReact::inner_crosscheck_loop()
 
   //another check for ghost atoms. perhaps remove the one in make_a_guess
   if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) {
-    error->all(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away4");
+    error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away");
   }
 
   if (guess_branch[avail_guesses-1] == 0) avail_guesses--;

From 03418be6452b62299638122a183f016751c19cf3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Jul 2019 15:43:57 -0400
Subject: [PATCH 435/760] minor tweaks to already processed files

---
 src/ASPHERE/pair_line_lj.cpp             | 3 ---
 src/ASPHERE/pair_resquared.cpp           | 5 +----
 src/ASPHERE/pair_tri_lj.cpp              | 3 ---
 src/CORESHELL/pair_born_coul_long_cs.cpp | 1 -
 src/GRANULAR/fix_wall_gran_region.cpp    | 1 -
 src/KSPACE/msm.h                         | 3 ---
 src/KSPACE/pair_coul_msm.cpp             | 1 -
 src/angle.h                              | 2 +-
 src/dump.h                               | 1 -
 src/kspace.h                             | 3 +--
 src/mpiio.h                              | 2 +-
 src/region.h                             | 2 +-
 src/timer.cpp                            | 1 -
 src/write_restart.cpp                    | 1 -
 14 files changed, 5 insertions(+), 24 deletions(-)

diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp
index 0cb603c4fa..fdeb09aac4 100644
--- a/src/ASPHERE/pair_line_lj.cpp
+++ b/src/ASPHERE/pair_line_lj.cpp
@@ -13,9 +13,6 @@
 
 #include "pair_line_lj.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "atom.h"
 #include "atom_vec_line.h"
 #include "force.h"
diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp
index ba73c5ba0c..f139564320 100644
--- a/src/ASPHERE/pair_resquared.cpp
+++ b/src/ASPHERE/pair_resquared.cpp
@@ -16,10 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_resquared.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
@@ -27,7 +25,6 @@
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "integrate.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp
index 3dde2a4f44..0984b0a30c 100644
--- a/src/ASPHERE/pair_tri_lj.cpp
+++ b/src/ASPHERE/pair_tri_lj.cpp
@@ -13,9 +13,6 @@
 
 #include "pair_tri_lj.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_tri.h"
diff --git a/src/CORESHELL/pair_born_coul_long_cs.cpp b/src/CORESHELL/pair_born_coul_long_cs.cpp
index f6262fa9e7..b56389e180 100644
--- a/src/CORESHELL/pair_born_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_born_coul_long_cs.cpp
@@ -17,7 +17,6 @@
 
 #include "pair_born_coul_long_cs.h"
 #include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "neigh_list.h"
diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp
index a4b798d6aa..95553b83b7 100644
--- a/src/GRANULAR/fix_wall_gran_region.cpp
+++ b/src/GRANULAR/fix_wall_gran_region.cpp
@@ -21,7 +21,6 @@
 #include "atom.h"
 #include "domain.h"
 #include "update.h"
-#include "pair.h"
 #include "memory.h"
 #include "error.h"
 #include "comm.h"
diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h
index 0f81eb9c3f..bf393473e7 100644
--- a/src/KSPACE/msm.h
+++ b/src/KSPACE/msm.h
@@ -20,9 +20,6 @@ KSpaceStyle(msm,MSM)
 #ifndef LMP_MSM_H
 #define LMP_MSM_H
 
-#include "lmptype.h"
-#include <mpi.h>
-
 #include "kspace.h"
 
 namespace LAMMPS_NS {
diff --git a/src/KSPACE/pair_coul_msm.cpp b/src/KSPACE/pair_coul_msm.cpp
index 0917bb9275..5d42e1f046 100644
--- a/src/KSPACE/pair_coul_msm.cpp
+++ b/src/KSPACE/pair_coul_msm.cpp
@@ -22,7 +22,6 @@
 #include "force.h"
 #include "kspace.h"
 #include "neigh_list.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/angle.h b/src/angle.h
index 3e6812c4fd..7a008f7ca7 100644
--- a/src/angle.h
+++ b/src/angle.h
@@ -14,7 +14,7 @@
 #ifndef LMP_ANGLE_H
 #define LMP_ANGLE_H
 
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
diff --git a/src/dump.h b/src/dump.h
index 0173aa3112..bc7fd2d5a5 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -14,7 +14,6 @@
 #ifndef LMP_DUMP_H
 #define LMP_DUMP_H
 
-#include <mpi.h>
 #include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
diff --git a/src/kspace.h b/src/kspace.h
index 83ce19cd87..c04a0db989 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -14,8 +14,7 @@
 #ifndef LMP_KSPACE_H
 #define LMP_KSPACE_H
 
-#include <mpi.h>
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 #ifdef FFT_SINGLE
 typedef float FFT_SCALAR;
diff --git a/src/mpiio.h b/src/mpiio.h
index 4953ade185..0098fca0e1 100644
--- a/src/mpiio.h
+++ b/src/mpiio.h
@@ -23,7 +23,7 @@
 #error "The MPIIO package cannot be compiled in serial with MPI STUBS"
 #endif
 
-#include "restart_mpiio.h"
+#include "restart_mpiio.h"  // IWYU pragma: export
 
 #else
 
diff --git a/src/region.h b/src/region.h
index 6a3806fed7..0dce004a5b 100644
--- a/src/region.h
+++ b/src/region.h
@@ -14,7 +14,7 @@
 #ifndef LMP_REGION_H
 #define LMP_REGION_H
 
-#include "pointers.h"
+#include "pointers.h"  // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
diff --git a/src/timer.cpp b/src/timer.cpp
index 0dad8fb756..0a5e56ab35 100644
--- a/src/timer.cpp
+++ b/src/timer.cpp
@@ -18,7 +18,6 @@
 #include "comm.h"
 #include "error.h"
 #include "force.h"
-#include "memory.h"
 
 #ifdef _WIN32
 #include <windows.h>
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index 5adb39067c..4b84e790b8 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -16,7 +16,6 @@
 #include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
-#include "atom_vec_hybrid.h"
 #include "group.h"
 #include "force.h"
 #include "pair.h"

From 31e19e0824893165038f096313c5fe069c53c94a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Jul 2019 16:23:49 -0400
Subject: [PATCH 436/760] complete cleaning includes in some more packages

---
 src/KSPACE/pair_buck_coul_msm.cpp        |  6 ------
 src/KSPACE/pair_lj_charmm_coul_msm.cpp   |  1 -
 src/KSPACE/pair_lj_cut_coul_long.cpp     |  1 +
 src/KSPACE/pair_lj_cut_coul_msm.cpp      |  1 -
 src/MPIIO/dump_atom_mpiio.cpp            |  4 ++--
 src/MPIIO/dump_atom_mpiio.h              |  1 -
 src/MPIIO/dump_cfg_mpiio.cpp             |  6 ------
 src/MPIIO/dump_custom_mpiio.cpp          |  5 -----
 src/MPIIO/dump_xyz_mpiio.cpp             |  7 -------
 src/USER-BOCS/fix_bocs.cpp               |  1 -
 src/USER-CGDNA/bond_oxdna2_fene.cpp      |  2 --
 src/USER-CGDNA/bond_oxdna_fene.cpp       |  2 --
 src/USER-CGDNA/fix_nve_dot.cpp           |  5 -----
 src/USER-CGDNA/fix_nve_dotc_langevin.cpp |  2 --
 src/USER-CGDNA/pair_oxdna2_coaxstk.cpp   |  6 +-----
 src/USER-CGDNA/pair_oxdna2_dh.cpp        | 10 +---------
 src/USER-CGDNA/pair_oxdna2_excv.cpp      |  4 ----
 src/USER-CGDNA/pair_oxdna2_stk.cpp       |  4 ----
 src/USER-CGDNA/pair_oxdna_coaxstk.cpp    |  6 +-----
 src/USER-CGDNA/pair_oxdna_excv.cpp       |  8 +-------
 src/USER-CGDNA/pair_oxdna_hbond.cpp      |  8 +-------
 src/USER-CGDNA/pair_oxdna_stk.cpp        | 10 ++--------
 src/USER-CGDNA/pair_oxdna_xstk.cpp       |  6 +-----
 src/USER-DPD/pair_dpd_fdt_energy.cpp     |  7 ++-----
 src/USER-DPD/pair_exp6_rx.cpp            |  6 ++----
 src/USER-MESO/atom_vec_tdpd.cpp          |  1 -
 src/USER-MESO/compute_edpd_temp_atom.cpp |  3 +--
 src/USER-MESO/fix_edpd_source.cpp        | 11 ++---------
 src/USER-MESO/fix_mvv_edpd.cpp           |  4 +---
 src/USER-MESO/fix_mvv_tdpd.cpp           |  4 +---
 src/VORONOI/compute_voronoi_atom.cpp     |  2 +-
 31 files changed, 21 insertions(+), 123 deletions(-)

diff --git a/src/KSPACE/pair_buck_coul_msm.cpp b/src/KSPACE/pair_buck_coul_msm.cpp
index 3d7687df90..1355a2f13a 100644
--- a/src/KSPACE/pair_buck_coul_msm.cpp
+++ b/src/KSPACE/pair_buck_coul_msm.cpp
@@ -13,21 +13,15 @@
 
 #include "pair_buck_coul_msm.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
 #include "kspace.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.cpp b/src/KSPACE/pair_lj_charmm_coul_msm.cpp
index 804ae5919d..a93a1275f4 100644
--- a/src/KSPACE/pair_lj_charmm_coul_msm.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_msm.cpp
@@ -21,7 +21,6 @@
 #include "atom.h"
 #include "force.h"
 #include "kspace.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp
index 7921c814c3..fb79451b37 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long.cpp
@@ -16,6 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_cut_coul_long.h"
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include "atom.h"
diff --git a/src/KSPACE/pair_lj_cut_coul_msm.cpp b/src/KSPACE/pair_lj_cut_coul_msm.cpp
index f8021cc180..4ebbcb9a3f 100644
--- a/src/KSPACE/pair_lj_cut_coul_msm.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_msm.cpp
@@ -21,7 +21,6 @@
 #include "atom.h"
 #include "force.h"
 #include "kspace.h"
-#include "update.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp
index cde5b6258b..2b663554cc 100644
--- a/src/MPIIO/dump_atom_mpiio.cpp
+++ b/src/MPIIO/dump_atom_mpiio.cpp
@@ -16,11 +16,11 @@
 ------------------------------------------------------------------------- */
 
 #include "dump_atom_mpiio.h"
+#include <cmath>
+#include <cstdlib>
 #include <cstring>
 #include "domain.h"
-#include "atom.h"
 #include "update.h"
-#include "group.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/MPIIO/dump_atom_mpiio.h b/src/MPIIO/dump_atom_mpiio.h
index ad49fa1182..36b43e3f08 100644
--- a/src/MPIIO/dump_atom_mpiio.h
+++ b/src/MPIIO/dump_atom_mpiio.h
@@ -21,7 +21,6 @@ DumpStyle(atom/mpiio,DumpAtomMPIIO)
 #define LMP_DUMP_ATOM_MPIIO_H
 
 #include "dump_atom.h"
-#include <cstdlib>
 
 namespace LAMMPS_NS {
 
diff --git a/src/MPIIO/dump_cfg_mpiio.cpp b/src/MPIIO/dump_cfg_mpiio.cpp
index 90f92d094d..31848b550c 100644
--- a/src/MPIIO/dump_cfg_mpiio.cpp
+++ b/src/MPIIO/dump_cfg_mpiio.cpp
@@ -21,12 +21,6 @@
 #include <cstring>
 #include "atom.h"
 #include "domain.h"
-#include "comm.h"
-#include "modify.h"
-#include "compute.h"
-#include "input.h"
-#include "fix.h"
-#include "variable.h"
 #include "update.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp
index 5838c61124..dca5833c5b 100644
--- a/src/MPIIO/dump_custom_mpiio.cpp
+++ b/src/MPIIO/dump_custom_mpiio.cpp
@@ -19,16 +19,11 @@
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "atom.h"
-#include "force.h"
 #include "domain.h"
-#include "region.h"
-#include "group.h"
 #include "input.h"
 #include "variable.h"
 #include "update.h"
 #include "modify.h"
-#include "compute.h"
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp
index 7b647561bf..ee0532399a 100644
--- a/src/MPIIO/dump_xyz_mpiio.cpp
+++ b/src/MPIIO/dump_xyz_mpiio.cpp
@@ -19,17 +19,10 @@
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "atom.h"
-#include "force.h"
 #include "domain.h"
-#include "region.h"
-#include "group.h"
-#include "input.h"
-#include "variable.h"
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
-#include "fix.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-BOCS/fix_bocs.cpp b/src/USER-BOCS/fix_bocs.cpp
index e0952086dd..936e5ff58e 100644
--- a/src/USER-BOCS/fix_bocs.cpp
+++ b/src/USER-BOCS/fix_bocs.cpp
@@ -18,7 +18,6 @@
 #include <cstring>
 #include <cstdlib>
 #include <cmath>
-#include "math_extra.h"
 #include "atom.h"
 #include "force.h"
 #include "group.h"
diff --git a/src/USER-CGDNA/bond_oxdna2_fene.cpp b/src/USER-CGDNA/bond_oxdna2_fene.cpp
index 2cd7883600..97005ef5f9 100644
--- a/src/USER-CGDNA/bond_oxdna2_fene.cpp
+++ b/src/USER-CGDNA/bond_oxdna2_fene.cpp
@@ -15,8 +15,6 @@
 ------------------------------------------------------------------------- */
 
 #include "bond_oxdna2_fene.h"
-#include <cmath>
-#include <cstdlib>
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp
index 8b94fd6a5a..8314576d63 100644
--- a/src/USER-CGDNA/bond_oxdna_fene.cpp
+++ b/src/USER-CGDNA/bond_oxdna_fene.cpp
@@ -16,10 +16,8 @@
 
 #include "bond_oxdna_fene.h"
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/USER-CGDNA/fix_nve_dot.cpp b/src/USER-CGDNA/fix_nve_dot.cpp
index 3bf6757df7..ff8e1c0ee2 100644
--- a/src/USER-CGDNA/fix_nve_dot.cpp
+++ b/src/USER-CGDNA/fix_nve_dot.cpp
@@ -15,15 +15,10 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nve_dot.h"
-#include <cmath>
-#include <cstdio>
-#include <cstring>
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
-#include "force.h"
 #include "update.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-CGDNA/fix_nve_dotc_langevin.cpp b/src/USER-CGDNA/fix_nve_dotc_langevin.cpp
index 61e3552f11..59def4c812 100644
--- a/src/USER-CGDNA/fix_nve_dotc_langevin.cpp
+++ b/src/USER-CGDNA/fix_nve_dotc_langevin.cpp
@@ -17,7 +17,6 @@
 
 #include "fix_nve_dotc_langevin.h"
 #include <cmath>
-#include <cstdio>
 #include <cstring>
 #include "math_extra.h"
 #include "atom.h"
@@ -26,7 +25,6 @@
 #include "update.h"
 #include "comm.h"
 #include "random_mars.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
index 1d0a2eb494..b96da3fa4a 100644
--- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
@@ -15,9 +15,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_oxdna2_coaxstk.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "mf_oxdna.h"
 #include "atom.h"
@@ -25,9 +24,6 @@
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp
index 22fc79dae4..ea1f4f84f4 100644
--- a/src/USER-CGDNA/pair_oxdna2_dh.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp
@@ -15,28 +15,20 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_oxdna2_dh.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
-#include "mf_oxdna.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 #include "atom_vec_ellipsoid.h"
 #include "math_extra.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
-using namespace MFOxdna;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/USER-CGDNA/pair_oxdna2_excv.cpp b/src/USER-CGDNA/pair_oxdna2_excv.cpp
index de4f8319b9..0a7da8e81a 100644
--- a/src/USER-CGDNA/pair_oxdna2_excv.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_excv.cpp
@@ -15,10 +15,6 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_oxdna2_excv.h"
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-CGDNA/pair_oxdna2_stk.cpp b/src/USER-CGDNA/pair_oxdna2_stk.cpp
index 3b9480bff6..26bae766e1 100644
--- a/src/USER-CGDNA/pair_oxdna2_stk.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_stk.cpp
@@ -15,10 +15,6 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_oxdna2_stk.h"
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
index 7310f60ec3..6e37352ef0 100644
--- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
@@ -15,9 +15,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_oxdna_coaxstk.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "mf_oxdna.h"
 #include "atom.h"
@@ -25,9 +24,6 @@
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-CGDNA/pair_oxdna_excv.cpp b/src/USER-CGDNA/pair_oxdna_excv.cpp
index 68091f4190..9fb3dd041a 100644
--- a/src/USER-CGDNA/pair_oxdna_excv.cpp
+++ b/src/USER-CGDNA/pair_oxdna_excv.cpp
@@ -15,9 +15,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_oxdna_excv.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "mf_oxdna.h"
 #include "atom.h"
@@ -25,17 +24,12 @@
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 #include "atom_vec_ellipsoid.h"
 #include "math_extra.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace MFOxdna;
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp
index 2de05e66ae..12e4b08c46 100644
--- a/src/USER-CGDNA/pair_oxdna_hbond.cpp
+++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp
@@ -15,9 +15,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_oxdna_hbond.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "mf_oxdna.h"
 #include "atom.h"
@@ -25,17 +24,12 @@
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 #include "atom_vec_ellipsoid.h"
 #include "math_extra.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace MFOxdna;
 
 // sequence-specific base-pairing strength
diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp
index aaa25039ef..022d94f935 100644
--- a/src/USER-CGDNA/pair_oxdna_stk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_stk.cpp
@@ -15,27 +15,21 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_oxdna_stk.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
+#include <utility>
 #include "mf_oxdna.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 #include "atom_vec_ellipsoid.h"
 #include "math_extra.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace MFOxdna;
 
 // sequence-specific stacking strength
diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp
index 806f8a42c6..384a7768bd 100644
--- a/src/USER-CGDNA/pair_oxdna_xstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp
@@ -15,9 +15,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_oxdna_xstk.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "mf_oxdna.h"
 #include "atom.h"
@@ -25,9 +24,6 @@
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp
index 12e6989c00..22741a055d 100644
--- a/src/USER-DPD/pair_dpd_fdt_energy.cpp
+++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp
@@ -15,23 +15,20 @@
    Contributing author: James Larentzos (U.S. Army Research Laboratory)
 ------------------------------------------------------------------------- */
 
+#include "pair_dpd_fdt_energy.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "atom_vec.h"
 #include "comm.h"
 #include "update.h"
 #include "fix.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "random_mars.h"
 #include "memory.h"
 #include "modify.h"
-#include "pair_dpd_fdt_energy.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp
index 13521b52b1..5cf2859ae3 100644
--- a/src/USER-DPD/pair_exp6_rx.cpp
+++ b/src/USER-DPD/pair_exp6_rx.cpp
@@ -11,17 +11,16 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "pair_exp6_rx.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <cfloat>
-#include "pair_exp6_rx.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neigh_list.h"
-#include "math_const.h"
 #include "math_special.h"
 #include "memory.h"
 #include "error.h"
@@ -29,7 +28,6 @@
 #include "fix.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace MathSpecial;
 
 #define MAXLINE 1024
diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp
index aa0dc93809..0db5437c4a 100644
--- a/src/USER-MESO/atom_vec_tdpd.cpp
+++ b/src/USER-MESO/atom_vec_tdpd.cpp
@@ -23,7 +23,6 @@
 #include "update.h"
 #include "memory.h"
 #include "error.h"
-#include "input.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-MESO/compute_edpd_temp_atom.cpp b/src/USER-MESO/compute_edpd_temp_atom.cpp
index 119e0079d1..9eb6e9752b 100644
--- a/src/USER-MESO/compute_edpd_temp_atom.cpp
+++ b/src/USER-MESO/compute_edpd_temp_atom.cpp
@@ -11,13 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_edpd_temp_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-MESO/fix_edpd_source.cpp b/src/USER-MESO/fix_edpd_source.cpp
index 24bef2b1f7..e62d9a8a79 100644
--- a/src/USER-MESO/fix_edpd_source.cpp
+++ b/src/USER-MESO/fix_edpd_source.cpp
@@ -11,17 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
-#include <cstring>
 #include "fix_edpd_source.h"
+#include <cmath>
+#include <cstring>
 #include "atom.h"
-#include "comm.h"
-#include "update.h"
-#include "modify.h"
-#include "domain.h"
-#include "lattice.h"
-#include "input.h"
-#include "variable.h"
 #include "error.h"
 #include "force.h"
 
diff --git a/src/USER-MESO/fix_mvv_edpd.cpp b/src/USER-MESO/fix_mvv_edpd.cpp
index 8719d0d262..bd9cd9cc2a 100644
--- a/src/USER-MESO/fix_mvv_edpd.cpp
+++ b/src/USER-MESO/fix_mvv_edpd.cpp
@@ -29,13 +29,11 @@
    Communications, 2015, 51: 11038-11040.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstring>
 #include "fix_mvv_edpd.h"
+#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
-#include "respa.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-MESO/fix_mvv_tdpd.cpp b/src/USER-MESO/fix_mvv_tdpd.cpp
index 24b1bbcf48..b7fe37d7ee 100644
--- a/src/USER-MESO/fix_mvv_tdpd.cpp
+++ b/src/USER-MESO/fix_mvv_tdpd.cpp
@@ -25,13 +25,11 @@
    -reaction problems". The Journal of Chemical Physics, 2015, 143: 014101.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstring>
 #include "fix_mvv_tdpd.h"
+#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
-#include "respa.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp
index 27252fae89..d5976f85d3 100644
--- a/src/VORONOI/compute_voronoi_atom.cpp
+++ b/src/VORONOI/compute_voronoi_atom.cpp
@@ -19,7 +19,7 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "voro++.hh"
+#include <voro++.hh>
 #include "atom.h"
 #include "group.h"
 #include "update.h"

From cfaa53729697d88ecf1c5bb7453306b887823f5a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Jul 2019 17:40:30 -0400
Subject: [PATCH 437/760] use alternate implementation of numeric conversion
 functions

these new functions allow to choose between aborting with Error::one()
and exiting with Error::all(). in the long run those should replace
all of the functions in Force.
---
 src/DIPOLE/atom_vec_dipole.cpp           |  19 +--
 src/KOKKOS/atom_vec_angle_kokkos.cpp     |   9 +-
 src/KOKKOS/atom_vec_atomic_kokkos.cpp    |   5 +-
 src/KOKKOS/atom_vec_bond_kokkos.cpp      |   9 +-
 src/KOKKOS/atom_vec_charge_kokkos.cpp    |   9 +-
 src/KOKKOS/atom_vec_dpd_kokkos.cpp       |   7 +-
 src/KOKKOS/atom_vec_full_kokkos.cpp      |  13 +-
 src/KOKKOS/atom_vec_hybrid_kokkos.cpp    |   9 +-
 src/KOKKOS/atom_vec_molecular_kokkos.cpp |   9 +-
 src/KOKKOS/atom_vec_sphere_kokkos.cpp    |  29 ++---
 src/MOLECULE/atom_vec_angle.cpp          |   3 +-
 src/MOLECULE/atom_vec_bond.cpp           |   3 +-
 src/MOLECULE/atom_vec_full.cpp           |   7 +-
 src/MOLECULE/atom_vec_molecular.cpp      |   3 +-
 src/MOLECULE/atom_vec_template.cpp       |  11 +-
 src/PERI/atom_vec_peri.cpp               |  11 +-
 src/SPIN/atom_vec_spin.cpp               |  19 +--
 src/USER-AWPMD/atom_vec_wavepacket.cpp   |  37 +++---
 src/USER-DPD/atom_vec_dpd.cpp            |   7 +-
 src/USER-EFF/atom_vec_electron.cpp       |  25 ++--
 src/USER-MESO/atom_vec_edpd.cpp          |   7 +-
 src/USER-MESO/atom_vec_mdpd.cpp          |   7 +-
 src/USER-MESO/atom_vec_tdpd.cpp          |   3 +-
 src/USER-SMD/atom_vec_smd.cpp            |  29 ++---
 src/USER-SPH/atom_vec_meso.cpp           |  15 +--
 src/atom_vec.cpp                         |   7 +-
 src/atom_vec_atomic.cpp                  |   3 +-
 src/atom_vec_body.cpp                    |  28 ++---
 src/atom_vec_charge.cpp                  |   7 +-
 src/atom_vec_ellipsoid.cpp               |  43 +++----
 src/atom_vec_hybrid.cpp                  |   9 +-
 src/atom_vec_line.cpp                    |  37 +++---
 src/atom_vec_sphere.cpp                  |  29 ++---
 src/atom_vec_tri.cpp                     |  59 +++++-----
 src/utils.cpp                            | 144 +++++++++++++++++++++++
 src/utils.h                              |  56 ++++++++-
 36 files changed, 479 insertions(+), 248 deletions(-)

diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp
index b469327c80..47fff1d4c5 100644
--- a/src/DIPOLE/atom_vec_dipole.cpp
+++ b/src/DIPOLE/atom_vec_dipole.cpp
@@ -22,6 +22,7 @@
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -781,19 +782,19 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  q[nlocal] = force->numeric(FLERR,values[2]);
+  q[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
 
   x[nlocal][0] = coord[0];
   x[nlocal][1] = coord[1];
   x[nlocal][2] = coord[2];
 
-  mu[nlocal][0] = force->numeric(FLERR,values[6]);
-  mu[nlocal][1] = force->numeric(FLERR,values[7]);
-  mu[nlocal][2] = force->numeric(FLERR,values[8]);
+  mu[nlocal][0] = utils::numeric(FLERR,values[6],true,lmp);
+  mu[nlocal][1] = utils::numeric(FLERR,values[7],true,lmp);
+  mu[nlocal][2] = utils::numeric(FLERR,values[8],true,lmp);
   mu[nlocal][3] = sqrt(mu[nlocal][0]*mu[nlocal][0] +
                        mu[nlocal][1]*mu[nlocal][1] +
                        mu[nlocal][2]*mu[nlocal][2]);
@@ -815,10 +816,10 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecDipole::data_atom_hybrid(int nlocal, char **values)
 {
-  q[nlocal] = force->numeric(FLERR,values[0]);
-  mu[nlocal][0] = force->numeric(FLERR,values[1]);
-  mu[nlocal][1] = force->numeric(FLERR,values[2]);
-  mu[nlocal][2] = force->numeric(FLERR,values[3]);
+  q[nlocal] = utils::numeric(FLERR,values[0],true,lmp);
+  mu[nlocal][0] = utils::numeric(FLERR,values[1],true,lmp);
+  mu[nlocal][1] = utils::numeric(FLERR,values[2],true,lmp);
+  mu[nlocal][2] = utils::numeric(FLERR,values[3],true,lmp);
   mu[nlocal][3] = sqrt(mu[nlocal][0]*mu[nlocal][0] +
                        mu[nlocal][1]*mu[nlocal][1] +
                        mu[nlocal][2]*mu[nlocal][2]);
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index b6cf8ba2b2..06358289b6 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -22,6 +22,7 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -1633,9 +1634,9 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp,
   if (nlocal == nmax) grow(0);
   atomKK->modified(Host,ALL_MASK);
 
-  h_tag(nlocal) = force->inumeric(FLERR,values[0]);
-  h_molecule(nlocal) = force->inumeric(FLERR,values[1]);
-  h_type(nlocal) = force->inumeric(FLERR,values[2]);
+  h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
+  h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
+  h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
@@ -1662,7 +1663,7 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecAngleKokkos::data_atom_hybrid(int nlocal, char **values)
 {
-  h_molecule(nlocal) = force->inumeric(FLERR,values[0]);
+  h_molecule(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_num_bond(nlocal) = 0;
   h_num_angle(nlocal) = 0;
   return 1;
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index b0cf4e483a..6e530bdbe9 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -22,6 +22,7 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -824,8 +825,8 @@ void AtomVecAtomicKokkos::data_atom(double *coord, tagint imagetmp,
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  h_tag[nlocal] = force->inumeric(FLERR,values[0]);
-  h_type[nlocal] = force->inumeric(FLERR,values[1]);
+  h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);
+  h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index bac06e7845..3195ea0876 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -22,6 +22,7 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -1059,9 +1060,9 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp,
   if (nlocal == nmax) grow(0);
   atomKK->modified(Host,ALL_MASK);
 
-  h_tag(nlocal) = force->inumeric(FLERR,values[0]);
-  h_molecule(nlocal) = force->inumeric(FLERR,values[1]);
-  h_type(nlocal) = force->inumeric(FLERR,values[2]);
+  h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
+  h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
+  h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
@@ -1087,7 +1088,7 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecBondKokkos::data_atom_hybrid(int nlocal, char **values)
 {
-  h_molecule(nlocal) = force->inumeric(FLERR,values[0]);
+  h_molecule(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_num_bond(nlocal) = 0;
   return 1;
 }
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 44f9a44052..77d0c1dae3 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -22,6 +22,7 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -960,12 +961,12 @@ void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp,
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  h_tag[nlocal] = force->inumeric(FLERR,values[0]);
-  h_type[nlocal] = force->inumeric(FLERR,values[1]);
+  h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);
+  h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  h_q[nlocal] = force->numeric(FLERR,values[2]);
+  h_q[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
 
   h_x(nlocal,0) = coord[0];
   h_x(nlocal,1) = coord[1];
@@ -989,7 +990,7 @@ void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecChargeKokkos::data_atom_hybrid(int nlocal, char **values)
 {
-  h_q[nlocal] = force->numeric(FLERR,values[0]);
+  h_q[nlocal] = utils::numeric(FLERR,values[0],true,lmp);
 
   return 1;
 }
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index d3c3e71331..93ca976892 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -22,6 +22,7 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -1724,11 +1725,11 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp,
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = ATOTAGINT(values[0]);
-  h_type[nlocal] = force->inumeric(FLERR,values[1]);
+  h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  h_dpdTheta[nlocal] = force->numeric(FLERR,values[2]);
+  h_dpdTheta[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
   if (h_dpdTheta[nlocal] <= 0)
     error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero");
 
@@ -1762,7 +1763,7 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp,
 
 int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values)
 {
-  h_dpdTheta(nlocal) = force->numeric(FLERR,values[0]);
+  h_dpdTheta(nlocal) = utils::numeric(FLERR,values[0],true,lmp);
 
   atomKK->modified(Host,DPDTHETA_MASK);
 
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index c10402de8c..19443b231f 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -22,6 +22,7 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -1488,13 +1489,13 @@ void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp,
   if (nlocal == nmax) grow(0);
   atomKK->modified(Host,ALL_MASK);
 
-  h_tag(nlocal) = force->inumeric(FLERR,values[0]);
-  h_molecule(nlocal) = force->inumeric(FLERR,values[1]);
-  h_type(nlocal) = force->inumeric(FLERR,values[2]);
+  h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
+  h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
+  h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  h_q(nlocal) = force->numeric(FLERR,values[3]);
+  h_q(nlocal) = utils::numeric(FLERR,values[3],true,lmp);
 
   h_x(nlocal,0) = coord[0];
   h_x(nlocal,1) = coord[1];
@@ -1521,8 +1522,8 @@ void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecFullKokkos::data_atom_hybrid(int nlocal, char **values)
 {
-  h_molecule(nlocal) = force->inumeric(FLERR,values[0]);
-  h_q(nlocal) = force->numeric(FLERR,values[1]);
+  h_molecule(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
+  h_q(nlocal) = utils::numeric(FLERR,values[1],true,lmp);
   h_num_bond(nlocal) = 0;
   h_num_angle(nlocal) = 0;
   h_num_dihedral(nlocal) = 0;
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
index 4c3de20a49..54dd89bfb3 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
@@ -22,6 +22,7 @@
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -976,7 +977,7 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = ATOTAGINT(values[0]);
-  h_type[nlocal] = force->inumeric(FLERR,values[1]);
+  h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom h_type in Atoms section of data file");
 
@@ -1020,9 +1021,9 @@ void AtomVecHybridKokkos::data_vel(int m, char **values)
 {
   atomKK->sync(Host,V_MASK);
 
-  h_v(m,0) = force->numeric(FLERR,values[0]);
-  h_v(m,1) = force->numeric(FLERR,values[1]);
-  h_v(m,2) = force->numeric(FLERR,values[2]);
+  h_v(m,0) = utils::numeric(FLERR,values[0],true,lmp);
+  h_v(m,1) = utils::numeric(FLERR,values[1],true,lmp);
+  h_v(m,2) = utils::numeric(FLERR,values[2],true,lmp);
 
   atomKK->modified(Host,V_MASK);
 
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index 0616b3dfe0..9871b1247a 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -22,6 +22,7 @@
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -1892,9 +1893,9 @@ void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp,
   if (nlocal == nmax) grow(0);
   atomKK->modified(Host,ALL_MASK);
 
-  h_tag(nlocal) = force->inumeric(FLERR,values[0]);
-  h_molecule(nlocal) = force->inumeric(FLERR,values[1]);
-  h_type(nlocal) = force->inumeric(FLERR,values[2]);
+  h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
+  h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
+  h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
@@ -1923,7 +1924,7 @@ void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecMolecularKokkos::data_atom_hybrid(int nlocal, char **values)
 {
-  h_molecule(nlocal) = force->inumeric(FLERR,values[0]);
+  h_molecule(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_num_bond(nlocal) = 0;
   h_num_angle(nlocal) = 0;
   h_num_dihedral(nlocal) = 0;
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index 57dc7ef43d..bc72bcbf5e 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -27,6 +27,7 @@
 #include "memory.h"
 #include "error.h"
 #include "memory_kokkos.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -2549,15 +2550,15 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  radius[nlocal] = 0.5 * force->numeric(FLERR,values[2]);
+  radius[nlocal] = 0.5 * utils::numeric(FLERR,values[2],true,lmp);
   if (radius[nlocal] < 0.0)
     error->one(FLERR,"Invalid radius in Atoms section of data file");
 
-  double density = force->numeric(FLERR,values[3]);
+  double density = utils::numeric(FLERR,values[3],true,lmp);
   if (density <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -2592,11 +2593,11 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val
 
 int AtomVecSphereKokkos::data_atom_hybrid(int nlocal, char **values)
 {
-  radius[nlocal] = 0.5 * force->numeric(FLERR,values[0]);
+  radius[nlocal] = 0.5 * utils::numeric(FLERR,values[0],true,lmp);
   if (radius[nlocal] < 0.0)
     error->one(FLERR,"Invalid radius in Atoms section of data file");
 
-  double density = force->numeric(FLERR,values[1]);
+  double density = utils::numeric(FLERR,values[1],true,lmp);
   if (density <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -2618,12 +2619,12 @@ int AtomVecSphereKokkos::data_atom_hybrid(int nlocal, char **values)
 void AtomVecSphereKokkos::data_vel(int m, char **values)
 {
   atomKK->sync(Host,V_MASK|OMEGA_MASK);
-  h_v(m,0) = force->numeric(FLERR,values[0]);
-  h_v(m,1) = force->numeric(FLERR,values[1]);
-  h_v(m,2) = force->numeric(FLERR,values[2]);
-  h_omega(m,0) = force->numeric(FLERR,values[3]);
-  h_omega(m,1) = force->numeric(FLERR,values[4]);
-  h_omega(m,2) = force->numeric(FLERR,values[5]);
+  h_v(m,0) = utils::numeric(FLERR,values[0],true,lmp);
+  h_v(m,1) = utils::numeric(FLERR,values[1],true,lmp);
+  h_v(m,2) = utils::numeric(FLERR,values[2],true,lmp);
+  h_omega(m,0) = utils::numeric(FLERR,values[3],true,lmp);
+  h_omega(m,1) = utils::numeric(FLERR,values[4],true,lmp);
+  h_omega(m,2) = utils::numeric(FLERR,values[5],true,lmp);
   atomKK->modified(Host,V_MASK|OMEGA_MASK);
 }
 
@@ -2634,9 +2635,9 @@ void AtomVecSphereKokkos::data_vel(int m, char **values)
 int AtomVecSphereKokkos::data_vel_hybrid(int m, char **values)
 {
   atomKK->sync(Host,OMEGA_MASK);
-  omega[m][0] = force->numeric(FLERR,values[0]);
-  omega[m][1] = force->numeric(FLERR,values[1]);
-  omega[m][2] = force->numeric(FLERR,values[2]);
+  omega[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  omega[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  omega[m][2] = utils::numeric(FLERR,values[2],true,lmp);
   atomKK->modified(Host,OMEGA_MASK);
   return 3;
 }
diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp
index 594a039463..87220bfad6 100644
--- a/src/MOLECULE/atom_vec_angle.cpp
+++ b/src/MOLECULE/atom_vec_angle.cpp
@@ -21,6 +21,7 @@
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -794,7 +795,7 @@ void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values)
 
   tag[nlocal] = ATOTAGINT(values[0]);
   molecule[nlocal] = ATOTAGINT(values[1]);
-  type[nlocal] = force->inumeric(FLERR,values[2]);
+  type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp
index 12eafbc6ce..6f0c63529b 100644
--- a/src/MOLECULE/atom_vec_bond.cpp
+++ b/src/MOLECULE/atom_vec_bond.cpp
@@ -21,6 +21,7 @@
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -740,7 +741,7 @@ void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values)
 
   tag[nlocal] = ATOTAGINT(values[0]);
   molecule[nlocal] = ATOTAGINT(values[1]);
-  type[nlocal] = force->inumeric(FLERR,values[2]);
+  type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp
index 4cad70f782..0cb95254e3 100644
--- a/src/MOLECULE/atom_vec_full.cpp
+++ b/src/MOLECULE/atom_vec_full.cpp
@@ -21,6 +21,7 @@
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -943,11 +944,11 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values)
 
   tag[nlocal] = ATOTAGINT(values[0]);
   molecule[nlocal] = ATOTAGINT(values[1]);
-  type[nlocal] = force->inumeric(FLERR,values[2]);
+  type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  q[nlocal] = force->numeric(FLERR,values[3]);
+  q[nlocal] = utils::numeric(FLERR,values[3],true,lmp);
 
   x[nlocal][0] = coord[0];
   x[nlocal][1] = coord[1];
@@ -975,7 +976,7 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values)
 int AtomVecFull::data_atom_hybrid(int nlocal, char **values)
 {
   molecule[nlocal] = ATOTAGINT(values[0]);
-  q[nlocal] = force->numeric(FLERR,values[1]);
+  q[nlocal] = utils::numeric(FLERR,values[1],true,lmp);
 
   num_bond[nlocal] = 0;
   num_angle[nlocal] = 0;
diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp
index dfd833d1c8..28766fa67d 100644
--- a/src/MOLECULE/atom_vec_molecular.cpp
+++ b/src/MOLECULE/atom_vec_molecular.cpp
@@ -21,6 +21,7 @@
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -927,7 +928,7 @@ void AtomVecMolecular::data_atom(double *coord, imageint imagetmp,
 
   tag[nlocal] = ATOTAGINT(values[0]);
   molecule[nlocal] = ATOTAGINT(values[1]);
-  type[nlocal] = force->inumeric(FLERR,values[2]);
+  type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp
index 2498010888..f7cf5f96db 100644
--- a/src/MOLECULE/atom_vec_template.cpp
+++ b/src/MOLECULE/atom_vec_template.cpp
@@ -23,6 +23,7 @@
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -746,8 +747,8 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values)
     error->one(FLERR,"Invalid atom ID in Atoms section of data file");
 
   molecule[nlocal] = ATOTAGINT(values[1]);
-  molindex[nlocal] = force->inumeric(FLERR,values[2]) - 1;
-  molatom[nlocal] = force->inumeric(FLERR,values[3]) - 1;
+  molindex[nlocal] = utils::inumeric(FLERR,values[2],true,lmp) - 1;
+  molatom[nlocal] = utils::inumeric(FLERR,values[3],true,lmp) - 1;
 
   if (molindex[nlocal] < 0 || molindex[nlocal] >= nset)
     error->one(FLERR,"Invalid template index in Atoms section of data file");
@@ -755,7 +756,7 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values)
       molatom[nlocal] >= onemols[molindex[nlocal]]->natoms)
     error->one(FLERR,"Invalid template atom in Atoms section of data file");
 
-  type[nlocal] = force->inumeric(FLERR,values[4]);
+  type[nlocal] = utils::inumeric(FLERR,values[4],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
@@ -781,8 +782,8 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values)
 int AtomVecTemplate::data_atom_hybrid(int nlocal, char **values)
 {
   molecule[nlocal] = ATOTAGINT(values[0]);
-  molindex[nlocal] = force->inumeric(FLERR,values[1]) - 1;
-  molatom[nlocal] = force->inumeric(FLERR,values[2]) - 1;
+  molindex[nlocal] = utils::inumeric(FLERR,values[1],true,lmp) - 1;
+  molatom[nlocal] = utils::inumeric(FLERR,values[2],true,lmp) - 1;
   return 3;
 }
 
diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp
index 9b262477a6..25a0b8a933 100644
--- a/src/PERI/atom_vec_peri.cpp
+++ b/src/PERI/atom_vec_peri.cpp
@@ -28,6 +28,7 @@
 #include "citeme.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -793,12 +794,12 @@ void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  vfrac[nlocal] = force->numeric(FLERR,values[2]);
-  rmass[nlocal] = force->numeric(FLERR,values[3]);
+  vfrac[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
+  rmass[nlocal] = utils::numeric(FLERR,values[3],true,lmp);
   if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid mass value");
 
   x[nlocal][0] = coord[0];
@@ -827,8 +828,8 @@ void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecPeri::data_atom_hybrid(int nlocal, char **values)
 {
-  vfrac[nlocal] = force->numeric(FLERR,values[0]);
-  rmass[nlocal] = force->numeric(FLERR,values[1]);
+  vfrac[nlocal] = utils::numeric(FLERR,values[0],true,lmp);
+  rmass[nlocal] = utils::numeric(FLERR,values[1],true,lmp);
   if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid mass value");
 
   s0[nlocal] = DBL_MAX;
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index ba33372542..63c55759be 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -35,6 +35,7 @@
 #include "force.h"
 #include "memory.h"
 #include "modify.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -813,7 +814,7 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
@@ -821,10 +822,10 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values)
   x[nlocal][1] = coord[1];
   x[nlocal][2] = coord[2];
 
-  sp[nlocal][3] = force->numeric(FLERR,values[2]);
-  sp[nlocal][0] = force->numeric(FLERR,values[6]);
-  sp[nlocal][1] = force->numeric(FLERR,values[7]);
-  sp[nlocal][2] = force->numeric(FLERR,values[8]);
+  sp[nlocal][3] = utils::numeric(FLERR,values[2],true,lmp);
+  sp[nlocal][0] = utils::numeric(FLERR,values[6],true,lmp);
+  sp[nlocal][1] = utils::numeric(FLERR,values[7],true,lmp);
+  sp[nlocal][2] = utils::numeric(FLERR,values[8],true,lmp);
   double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] +
                           sp[nlocal][1]*sp[nlocal][1] +
                           sp[nlocal][2]*sp[nlocal][2]);
@@ -850,16 +851,16 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values)
 int AtomVecSpin::data_atom_hybrid(int nlocal, char **values)
 {
 
-  sp[nlocal][0] = force->numeric(FLERR,values[0]);
-  sp[nlocal][1] = force->numeric(FLERR,values[1]);
-  sp[nlocal][2] = force->numeric(FLERR,values[2]);
+  sp[nlocal][0] = utils::numeric(FLERR,values[0],true,lmp);
+  sp[nlocal][1] = utils::numeric(FLERR,values[1],true,lmp);
+  sp[nlocal][2] = utils::numeric(FLERR,values[2],true,lmp);
   double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] +
                           sp[nlocal][1]*sp[nlocal][1] +
                           sp[nlocal][2]*sp[nlocal][2]);
   sp[nlocal][0] *= inorm;
   sp[nlocal][1] *= inorm;
   sp[nlocal][2] *= inorm;
-  sp[nlocal][3] = force->numeric(FLERR,values[3]);
+  sp[nlocal][3] = utils::numeric(FLERR,values[3],true,lmp);
 
   return 4;
 }
diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp
index 912544c860..67eaf94551 100644
--- a/src/USER-AWPMD/atom_vec_wavepacket.cpp
+++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp
@@ -27,6 +27,7 @@
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -916,19 +917,19 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp,
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  q[nlocal] = force->numeric(FLERR,values[2]);
-  spin[nlocal] = force->inumeric(FLERR,values[3]);
-  eradius[nlocal] = force->numeric(FLERR,values[4]);
+  q[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
+  spin[nlocal] = utils::inumeric(FLERR,values[3],true,lmp);
+  eradius[nlocal] = utils::numeric(FLERR,values[4],true,lmp);
   if (eradius[nlocal] < 0.0)
     error->one(FLERR,"Invalid eradius in Atoms section of data file");
 
-  etag[nlocal] = force->inumeric(FLERR,values[5]);
-  cs[2*nlocal] = force->inumeric(FLERR,values[6]);
-  cs[2*nlocal+1] = force->numeric(FLERR,values[7]);
+  etag[nlocal] = utils::inumeric(FLERR,values[5],true,lmp);
+  cs[2*nlocal] = utils::inumeric(FLERR,values[6],true,lmp);
+  cs[2*nlocal+1] = utils::numeric(FLERR,values[7],true,lmp);
 
   x[nlocal][0] = coord[0];
   x[nlocal][1] = coord[1];
@@ -952,15 +953,15 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecWavepacket::data_atom_hybrid(int nlocal, char **values)
 {
-  q[nlocal] = force->numeric(FLERR,values[0]);
-  spin[nlocal] = force->inumeric(FLERR,values[1]);
-  eradius[nlocal] = force->numeric(FLERR,values[2]);
+  q[nlocal] = utils::numeric(FLERR,values[0],true,lmp);
+  spin[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  eradius[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
   if (eradius[nlocal] < 0.0)
     error->one(FLERR,"Invalid eradius in Atoms section of data file");
 
-  etag[nlocal] = force->inumeric(FLERR,values[3]);
-  cs[2*nlocal] = force->inumeric(FLERR,values[4]);
-  cs[2*nlocal+1] = force->numeric(FLERR,values[5]);
+  etag[nlocal] = utils::inumeric(FLERR,values[3],true,lmp);
+  cs[2*nlocal] = utils::inumeric(FLERR,values[4],true,lmp);
+  cs[2*nlocal+1] = utils::numeric(FLERR,values[5],true,lmp);
 
   v[nlocal][0] = 0.0;
   v[nlocal][1] = 0.0;
@@ -976,10 +977,10 @@ int AtomVecWavepacket::data_atom_hybrid(int nlocal, char **values)
 
 void AtomVecWavepacket::data_vel(int m, char **values)
 {
-  v[m][0] = force->numeric(FLERR,values[0]);
-  v[m][1] = force->numeric(FLERR,values[1]);
-  v[m][2] = force->numeric(FLERR,values[2]);
-  ervel[m] = force->numeric(FLERR,values[3]);
+  v[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  v[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  v[m][2] = utils::numeric(FLERR,values[2],true,lmp);
+  ervel[m] = utils::numeric(FLERR,values[3],true,lmp);
 }
 
 /* ----------------------------------------------------------------------
@@ -988,7 +989,7 @@ void AtomVecWavepacket::data_vel(int m, char **values)
 
 int AtomVecWavepacket::data_vel_hybrid(int m, char **values)
 {
-  ervel[m] = force->numeric(FLERR,values[0]);
+  ervel[m] = utils::numeric(FLERR,values[0],true,lmp);
   return 1;
 }
 
diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp
index 776de845ab..2aef55ff9f 100644
--- a/src/USER-DPD/atom_vec_dpd.cpp
+++ b/src/USER-DPD/atom_vec_dpd.cpp
@@ -25,6 +25,7 @@
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -815,11 +816,11 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  dpdTheta[nlocal] = force->numeric(FLERR,values[2]);
+  dpdTheta[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
   if (dpdTheta[nlocal] <= 0)
     error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero");
 
@@ -851,7 +852,7 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values)
 
 int AtomVecDPD::data_atom_hybrid(int nlocal, char **values)
 {
-  dpdTheta[nlocal] = force->numeric(FLERR,values[0]);
+  dpdTheta[nlocal] = utils::numeric(FLERR,values[0],true,lmp);
 
   return 1;
 }
diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp
index 2cf04e189a..e62519d223 100644
--- a/src/USER-EFF/atom_vec_electron.cpp
+++ b/src/USER-EFF/atom_vec_electron.cpp
@@ -28,6 +28,7 @@
 #include "citeme.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -799,15 +800,15 @@ void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  q[nlocal] = force->numeric(FLERR,values[2]);
-  spin[nlocal] = force->inumeric(FLERR,values[3]);
+  q[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
+  spin[nlocal] = utils::inumeric(FLERR,values[3],true,lmp);
   if (spin[nlocal] == 3) atom->ecp_flag = 1;
 
-  eradius[nlocal] = force->numeric(FLERR,values[4]);
+  eradius[nlocal] = utils::numeric(FLERR,values[4],true,lmp);
 
   x[nlocal][0] = coord[0];
   x[nlocal][1] = coord[1];
@@ -831,9 +832,9 @@ void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecElectron::data_atom_hybrid(int nlocal, char **values)
 {
-  q[nlocal] = force->numeric(FLERR,values[0]);
-  spin[nlocal] = force->inumeric(FLERR,values[1]);
-  eradius[nlocal] = force->numeric(FLERR,values[2]);
+  q[nlocal] = utils::numeric(FLERR,values[0],true,lmp);
+  spin[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  eradius[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
   if (eradius[nlocal] < 0.0)
     error->one(FLERR,"Invalid eradius in Atoms section of data file");
 
@@ -851,10 +852,10 @@ int AtomVecElectron::data_atom_hybrid(int nlocal, char **values)
 
 void AtomVecElectron::data_vel(int m, char **values)
 {
-  v[m][0] = force->numeric(FLERR,values[0]);
-  v[m][1] = force->numeric(FLERR,values[1]);
-  v[m][2] = force->numeric(FLERR,values[2]);
-  ervel[m] = force->numeric(FLERR,values[3]);
+  v[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  v[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  v[m][2] = utils::numeric(FLERR,values[2],true,lmp);
+  ervel[m] = utils::numeric(FLERR,values[3],true,lmp);
 }
 
 /* ----------------------------------------------------------------------
@@ -863,7 +864,7 @@ void AtomVecElectron::data_vel(int m, char **values)
 
 int AtomVecElectron::data_vel_hybrid(int m, char **values)
 {
-  ervel[m] = force->numeric(FLERR,values[0]);
+  ervel[m] = utils::numeric(FLERR,values[0],true,lmp);
   return 1;
 }
 
diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp
index 25049ce003..ff8515abc6 100644
--- a/src/USER-MESO/atom_vec_edpd.cpp
+++ b/src/USER-MESO/atom_vec_edpd.cpp
@@ -22,6 +22,7 @@
 #include "update.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -760,12 +761,12 @@ void AtomVecEDPD::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  edpd_temp[nlocal] = force->numeric(FLERR,values[2]);
-  edpd_cv[nlocal] = force->numeric(FLERR,values[3]);
+  edpd_temp[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
+  edpd_cv[nlocal] = utils::numeric(FLERR,values[3],true,lmp);
 
   x[nlocal][0] = coord[0];
   x[nlocal][1] = coord[1];
diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp
index 9952182851..965891a283 100644
--- a/src/USER-MESO/atom_vec_mdpd.cpp
+++ b/src/USER-MESO/atom_vec_mdpd.cpp
@@ -23,6 +23,7 @@
 #include "update.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -799,7 +800,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) {
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
@@ -818,7 +819,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) {
   vest[nlocal][1] = 0.0;
   vest[nlocal][2] = 0.0;
 
-  rho[nlocal] = force->numeric(FLERR,values[2]);
+  rho[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
   drho[nlocal] = 0.0;
 
   atom->nlocal++;
@@ -831,7 +832,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) {
 
 int AtomVecMDPD::data_atom_hybrid(int nlocal, char **values)
 {
-  rho[nlocal] = force->numeric(FLERR,values[0]);
+  rho[nlocal] = utils::numeric(FLERR,values[0],true,lmp);
   return 3;
 }
 
diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp
index 261bef1795..def0a8ad7b 100644
--- a/src/USER-MESO/atom_vec_tdpd.cpp
+++ b/src/USER-MESO/atom_vec_tdpd.cpp
@@ -24,6 +24,7 @@
 #include "memory.h"
 #include "error.h"
 #include "input.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -792,7 +793,7 @@ void AtomVecTDPD::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp
index fb2b1ccc69..278652bf43 100644
--- a/src/USER-SMD/atom_vec_smd.cpp
+++ b/src/USER-SMD/atom_vec_smd.cpp
@@ -36,6 +36,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -1029,7 +1030,7 @@ void AtomVecSMD::data_atom(double *coord, imageint imagetmp, char **values) {
 
         tag[nlocal] = ATOTAGINT(values[0]);
 
-        type[nlocal] = force->inumeric(FLERR,values[1]);
+        type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
         if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
                 error->one(FLERR, "Invalid atom type in Atoms section of data file");
 
@@ -1037,27 +1038,27 @@ void AtomVecSMD::data_atom(double *coord, imageint imagetmp, char **values) {
         if (molecule[nlocal] <= 0)
                 error->one(FLERR, "Invalid molecule in Atoms section of data file");
 
-        vfrac[nlocal] = force->numeric(FLERR,values[3]);
+        vfrac[nlocal] = utils::numeric(FLERR,values[3],true,lmp);
         if (vfrac[nlocal] < 0.0)
                 error->one(FLERR, "Invalid volume in Atoms section of data file");
 
-        rmass[nlocal] = force->numeric(FLERR,values[4]);
+        rmass[nlocal] = utils::numeric(FLERR,values[4],true,lmp);
         if (rmass[nlocal] == 0.0)
                 error->one(FLERR, "Invalid mass in Atoms section of data file");
 
-        radius[nlocal] = force->numeric(FLERR,values[5]);
+        radius[nlocal] = utils::numeric(FLERR,values[5],true,lmp);
         if (radius[nlocal] < 0.0)
                 error->one(FLERR, "Invalid radius in Atoms section of data file");
 
-        contact_radius[nlocal] = force->numeric(FLERR,values[6]);
+        contact_radius[nlocal] = utils::numeric(FLERR,values[6],true,lmp);
         if (contact_radius[nlocal] < 0.0)
                 error->one(FLERR, "Invalid contact radius in Atoms section of data file");
 
         e[nlocal] = 0.0;
 
-        x0[nlocal][0] = force->numeric(FLERR,values[7]);
-        x0[nlocal][1] = force->numeric(FLERR,values[8]);
-        x0[nlocal][2] = force->numeric(FLERR,values[9]);
+        x0[nlocal][0] = utils::numeric(FLERR,values[7],true,lmp);
+        x0[nlocal][1] = utils::numeric(FLERR,values[8],true,lmp);
+        x0[nlocal][2] = utils::numeric(FLERR,values[9],true,lmp);
 
         x[nlocal][0] = coord[0];
         x[nlocal][1] = coord[1];
@@ -1108,12 +1109,12 @@ int AtomVecSMD::data_atom_hybrid(int /*nlocal*/, char **/*values*/) {
  ------------------------------------------------------------------------- */
 
 void AtomVecSMD::data_vel(int m, char **values) {
-        v[m][0] = force->numeric(FLERR,values[0]);
-        v[m][1] = force->numeric(FLERR,values[1]);
-        v[m][2] = force->numeric(FLERR,values[2]);
-        vest[m][0] = force->numeric(FLERR,values[0]);
-        vest[m][1] = force->numeric(FLERR,values[1]);
-        vest[m][2] = force->numeric(FLERR,values[2]);
+        v[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+        v[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+        v[m][2] = utils::numeric(FLERR,values[2],true,lmp);
+        vest[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+        vest[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+        vest[m][2] = utils::numeric(FLERR,values[2],true,lmp);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-SPH/atom_vec_meso.cpp b/src/USER-SPH/atom_vec_meso.cpp
index 763ce5af5a..0960141ae2 100644
--- a/src/USER-SPH/atom_vec_meso.cpp
+++ b/src/USER-SPH/atom_vec_meso.cpp
@@ -22,6 +22,7 @@
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -844,13 +845,13 @@ void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) {
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  rho[nlocal] = force->numeric(FLERR,values[2]);
-  e[nlocal] = force->numeric(FLERR,values[3]);
-  cv[nlocal] = force->numeric(FLERR,values[4]);
+  rho[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
+  e[nlocal] = utils::numeric(FLERR,values[3],true,lmp);
+  cv[nlocal] = utils::numeric(FLERR,values[4],true,lmp);
 
   x[nlocal][0] = coord[0];
   x[nlocal][1] = coord[1];
@@ -882,9 +883,9 @@ void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) {
 
 int AtomVecMeso::data_atom_hybrid(int nlocal, char **values) {
 
-  rho[nlocal] = force->numeric(FLERR,values[0]);
-  e[nlocal] = force->numeric(FLERR,values[1]);
-  cv[nlocal] = force->numeric(FLERR,values[2]);
+  rho[nlocal] = utils::numeric(FLERR,values[0],true,lmp);
+  e[nlocal] = utils::numeric(FLERR,values[1],true,lmp);
+  cv[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
 
   return 3;
 }
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index 33caea05a2..d4bea15d0b 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -18,6 +18,7 @@
 #include "force.h"
 #include "domain.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -113,9 +114,9 @@ int AtomVec::grow_nmax_bonus(int nmax_bonus)
 void AtomVec::data_vel(int m, char **values)
 {
   double **v = atom->v;
-  v[m][0] = force->numeric(FLERR,values[0]);
-  v[m][1] = force->numeric(FLERR,values[1]);
-  v[m][2] = force->numeric(FLERR,values[2]);
+  v[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  v[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  v[m][2] = utils::numeric(FLERR,values[2],true,lmp);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp
index 2f01424d9d..0574db1d8e 100644
--- a/src/atom_vec_atomic.cpp
+++ b/src/atom_vec_atomic.cpp
@@ -21,6 +21,7 @@
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -613,7 +614,7 @@ void AtomVecAtomic::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index f54605fbb0..4b22933881 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -1280,16 +1280,16 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  body[nlocal] = force->inumeric(FLERR,values[2]);
+  body[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
   if (body[nlocal] == 0) body[nlocal] = -1;
   else if (body[nlocal] == 1) body[nlocal] = 0;
   else error->one(FLERR,"Invalid bodyflag in Atoms section of data file");
 
-  rmass[nlocal] = force->numeric(FLERR,values[3]);
+  rmass[nlocal] = utils::numeric(FLERR,values[3],true,lmp);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1318,12 +1318,12 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecBody::data_atom_hybrid(int nlocal, char **values)
 {
-  body[nlocal] = force->inumeric(FLERR,values[0]);
+  body[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);
   if (body[nlocal] == 0) body[nlocal] = -1;
   else if (body[nlocal] == 1) body[nlocal] = 0;
   else error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  rmass[nlocal] = force->numeric(FLERR,values[1]);
+  rmass[nlocal] = utils::numeric(FLERR,values[1],true,lmp);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1350,12 +1350,12 @@ void AtomVecBody::data_body(int m, int ninteger, int ndouble,
 
 void AtomVecBody::data_vel(int m, char **values)
 {
-  v[m][0] = force->numeric(FLERR,values[0]);
-  v[m][1] = force->numeric(FLERR,values[1]);
-  v[m][2] = force->numeric(FLERR,values[2]);
-  angmom[m][0] = force->numeric(FLERR,values[3]);
-  angmom[m][1] = force->numeric(FLERR,values[4]);
-  angmom[m][2] = force->numeric(FLERR,values[5]);
+  v[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  v[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  v[m][2] = utils::numeric(FLERR,values[2],true,lmp);
+  angmom[m][0] = utils::numeric(FLERR,values[3],true,lmp);
+  angmom[m][1] = utils::numeric(FLERR,values[4],true,lmp);
+  angmom[m][2] = utils::numeric(FLERR,values[5],true,lmp);
 }
 
 /* ----------------------------------------------------------------------
@@ -1364,9 +1364,9 @@ void AtomVecBody::data_vel(int m, char **values)
 
 int AtomVecBody::data_vel_hybrid(int m, char **values)
 {
-  angmom[m][0] = force->numeric(FLERR,values[0]);
-  angmom[m][1] = force->numeric(FLERR,values[1]);
-  angmom[m][2] = force->numeric(FLERR,values[2]);
+  angmom[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  angmom[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  angmom[m][2] = utils::numeric(FLERR,values[2],true,lmp);
   return 3;
 }
 
diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp
index 03ef95a2e4..1a78ba0e2d 100644
--- a/src/atom_vec_charge.cpp
+++ b/src/atom_vec_charge.cpp
@@ -21,6 +21,7 @@
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -664,11 +665,11 @@ void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  q[nlocal] = force->numeric(FLERR,values[2]);
+  q[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
 
   x[nlocal][0] = coord[0];
   x[nlocal][1] = coord[1];
@@ -691,7 +692,7 @@ void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecCharge::data_atom_hybrid(int nlocal, char **values)
 {
-  q[nlocal] = force->numeric(FLERR,values[0]);
+  q[nlocal] = utils::numeric(FLERR,values[0],true,lmp);
 
   return 1;
 }
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index 1fc713e583..0b94359c55 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -27,6 +27,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -1141,16 +1142,16 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp,
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  ellipsoid[nlocal] = force->inumeric(FLERR,values[2]);
+  ellipsoid[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
   if (ellipsoid[nlocal] == 0) ellipsoid[nlocal] = -1;
   else if (ellipsoid[nlocal] == 1) ellipsoid[nlocal] = 0;
   else error->one(FLERR,"Invalid ellipsoidflag in Atoms section of data file");
 
-  rmass[nlocal] = force->numeric(FLERR,values[3]);
+  rmass[nlocal] = utils::numeric(FLERR,values[3],true,lmp);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1178,12 +1179,12 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecEllipsoid::data_atom_hybrid(int nlocal, char **values)
 {
-  ellipsoid[nlocal] = force->inumeric(FLERR,values[0]);
+  ellipsoid[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);
   if (ellipsoid[nlocal] == 0) ellipsoid[nlocal] = -1;
   else if (ellipsoid[nlocal] == 1) ellipsoid[nlocal] = 0;
   else error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  rmass[nlocal] = force->numeric(FLERR,values[1]);
+  rmass[nlocal] = utils::numeric(FLERR,values[1],true,lmp);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1202,17 +1203,17 @@ void AtomVecEllipsoid::data_atom_bonus(int m, char **values)
   if (nlocal_bonus == nmax_bonus) grow_bonus();
 
   double *shape = bonus[nlocal_bonus].shape;
-  shape[0] = 0.5 * force->numeric(FLERR,values[0]);
-  shape[1] = 0.5 * force->numeric(FLERR,values[1]);
-  shape[2] = 0.5 * force->numeric(FLERR,values[2]);
+  shape[0] = 0.5 * utils::numeric(FLERR,values[0],true,lmp);
+  shape[1] = 0.5 * utils::numeric(FLERR,values[1],true,lmp);
+  shape[2] = 0.5 * utils::numeric(FLERR,values[2],true,lmp);
   if (shape[0] <= 0.0 || shape[1] <= 0.0 || shape[2] <= 0.0)
     error->one(FLERR,"Invalid shape in Ellipsoids section of data file");
 
   double *quat = bonus[nlocal_bonus].quat;
-  quat[0] = force->numeric(FLERR,values[3]);
-  quat[1] = force->numeric(FLERR,values[4]);
-  quat[2] = force->numeric(FLERR,values[5]);
-  quat[3] = force->numeric(FLERR,values[6]);
+  quat[0] = utils::numeric(FLERR,values[3],true,lmp);
+  quat[1] = utils::numeric(FLERR,values[4],true,lmp);
+  quat[2] = utils::numeric(FLERR,values[5],true,lmp);
+  quat[3] = utils::numeric(FLERR,values[6],true,lmp);
   MathExtra::qnormalize(quat);
 
   // reset ellipsoid mass
@@ -1230,12 +1231,12 @@ void AtomVecEllipsoid::data_atom_bonus(int m, char **values)
 
 void AtomVecEllipsoid::data_vel(int m, char **values)
 {
-  v[m][0] = force->numeric(FLERR,values[0]);
-  v[m][1] = force->numeric(FLERR,values[1]);
-  v[m][2] = force->numeric(FLERR,values[2]);
-  angmom[m][0] = force->numeric(FLERR,values[3]);
-  angmom[m][1] = force->numeric(FLERR,values[4]);
-  angmom[m][2] = force->numeric(FLERR,values[5]);
+  v[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  v[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  v[m][2] = utils::numeric(FLERR,values[2],true,lmp);
+  angmom[m][0] = utils::numeric(FLERR,values[3],true,lmp);
+  angmom[m][1] = utils::numeric(FLERR,values[4],true,lmp);
+  angmom[m][2] = utils::numeric(FLERR,values[5],true,lmp);
 }
 
 /* ----------------------------------------------------------------------
@@ -1244,9 +1245,9 @@ void AtomVecEllipsoid::data_vel(int m, char **values)
 
 int AtomVecEllipsoid::data_vel_hybrid(int m, char **values)
 {
-  angmom[m][0] = force->numeric(FLERR,values[0]);
-  angmom[m][1] = force->numeric(FLERR,values[1]);
-  angmom[m][2] = force->numeric(FLERR,values[2]);
+  angmom[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  angmom[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  angmom[m][2] = utils::numeric(FLERR,values[2],true,lmp);
   return 3;
 }
 
diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp
index 94391ec9f3..a7816efbed 100644
--- a/src/atom_vec_hybrid.cpp
+++ b/src/atom_vec_hybrid.cpp
@@ -21,6 +21,7 @@
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -864,7 +865,7 @@ void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
@@ -904,9 +905,9 @@ void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values)
 
 void AtomVecHybrid::data_vel(int m, char **values)
 {
-  v[m][0] = force->numeric(FLERR,values[0]);
-  v[m][1] = force->numeric(FLERR,values[1]);
-  v[m][2] = force->numeric(FLERR,values[2]);
+  v[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  v[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  v[m][2] = utils::numeric(FLERR,values[2],true,lmp);
 
   // each sub-style parses sub-style specific values
 
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index f229297798..6bffc1b0de 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -24,6 +24,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -1037,16 +1038,16 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values)
 
   tag[nlocal] = ATOTAGINT(values[0]);
   molecule[nlocal] = ATOTAGINT(values[1]);
-  type[nlocal] = force->inumeric(FLERR,values[2]);
+  type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  line[nlocal] = force->inumeric(FLERR,values[3]);
+  line[nlocal] = utils::inumeric(FLERR,values[3],true,lmp);
   if (line[nlocal] == 0) line[nlocal] = -1;
   else if (line[nlocal] == 1) line[nlocal] = 0;
   else error->one(FLERR,"Invalid lineflag in Atoms section of data file");
 
-  rmass[nlocal] = force->numeric(FLERR,values[4]);
+  rmass[nlocal] = utils::numeric(FLERR,values[4],true,lmp);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1082,12 +1083,12 @@ int AtomVecLine::data_atom_hybrid(int nlocal, char **values)
 {
   molecule[nlocal] = ATOTAGINT(values[0]);
 
-  line[nlocal] = force->inumeric(FLERR,values[1]);
+  line[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (line[nlocal] == 0) line[nlocal] = -1;
   else if (line[nlocal] == 1) line[nlocal] = 0;
   else error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  rmass[nlocal] = force->numeric(FLERR,values[2]);
+  rmass[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1110,10 +1111,10 @@ void AtomVecLine::data_atom_bonus(int m, char **values)
 
   if (nlocal_bonus == nmax_bonus) grow_bonus();
 
-  double x1 = force->numeric(FLERR,values[0]);
-  double y1 = force->numeric(FLERR,values[1]);
-  double x2 = force->numeric(FLERR,values[2]);
-  double y2 = force->numeric(FLERR,values[3]);
+  double x1 = utils::numeric(FLERR,values[0],true,lmp);
+  double y1 = utils::numeric(FLERR,values[1],true,lmp);
+  double x2 = utils::numeric(FLERR,values[2],true,lmp);
+  double y2 = utils::numeric(FLERR,values[3],true,lmp);
   double dx = x2 - x1;
   double dy = y2 - y1;
   double length = sqrt(dx*dx + dy*dy);
@@ -1150,12 +1151,12 @@ void AtomVecLine::data_atom_bonus(int m, char **values)
 
 void AtomVecLine::data_vel(int m, char **values)
 {
-  v[m][0] = force->numeric(FLERR,values[0]);
-  v[m][1] = force->numeric(FLERR,values[1]);
-  v[m][2] = force->numeric(FLERR,values[2]);
-  omega[m][0] = force->numeric(FLERR,values[3]);
-  omega[m][1] = force->numeric(FLERR,values[4]);
-  omega[m][2] = force->numeric(FLERR,values[5]);
+  v[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  v[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  v[m][2] = utils::numeric(FLERR,values[2],true,lmp);
+  omega[m][0] = utils::numeric(FLERR,values[3],true,lmp);
+  omega[m][1] = utils::numeric(FLERR,values[4],true,lmp);
+  omega[m][2] = utils::numeric(FLERR,values[5],true,lmp);
 }
 
 /* ----------------------------------------------------------------------
@@ -1164,9 +1165,9 @@ void AtomVecLine::data_vel(int m, char **values)
 
 int AtomVecLine::data_vel_hybrid(int m, char **values)
 {
-  omega[m][0] = force->numeric(FLERR,values[0]);
-  omega[m][1] = force->numeric(FLERR,values[1]);
-  omega[m][2] = force->numeric(FLERR,values[2]);
+  omega[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  omega[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  omega[m][2] = utils::numeric(FLERR,values[2],true,lmp);
   return 3;
 }
 
diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp
index 705b7411e7..b37b853c86 100644
--- a/src/atom_vec_sphere.cpp
+++ b/src/atom_vec_sphere.cpp
@@ -25,6 +25,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -965,15 +966,15 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values)
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = ATOTAGINT(values[0]);
-  type[nlocal] = force->inumeric(FLERR,values[1]);
+  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  radius[nlocal] = 0.5 * force->numeric(FLERR,values[2]);
+  radius[nlocal] = 0.5 * utils::numeric(FLERR,values[2],true,lmp);
   if (radius[nlocal] < 0.0)
     error->one(FLERR,"Invalid radius in Atoms section of data file");
 
-  double density = force->numeric(FLERR,values[3]);
+  double density = utils::numeric(FLERR,values[3],true,lmp);
   if (density <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1006,11 +1007,11 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecSphere::data_atom_hybrid(int nlocal, char **values)
 {
-  radius[nlocal] = 0.5 * force->numeric(FLERR,values[0]);
+  radius[nlocal] = 0.5 * utils::numeric(FLERR,values[0],true,lmp);
   if (radius[nlocal] < 0.0)
     error->one(FLERR,"Invalid radius in Atoms section of data file");
 
-  double density = force->numeric(FLERR,values[1]);
+  double density = utils::numeric(FLERR,values[1],true,lmp);
   if (density <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1028,12 +1029,12 @@ int AtomVecSphere::data_atom_hybrid(int nlocal, char **values)
 
 void AtomVecSphere::data_vel(int m, char **values)
 {
-  v[m][0] = force->numeric(FLERR,values[0]);
-  v[m][1] = force->numeric(FLERR,values[1]);
-  v[m][2] = force->numeric(FLERR,values[2]);
-  omega[m][0] = force->numeric(FLERR,values[3]);
-  omega[m][1] = force->numeric(FLERR,values[4]);
-  omega[m][2] = force->numeric(FLERR,values[5]);
+  v[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  v[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  v[m][2] = utils::numeric(FLERR,values[2],true,lmp);
+  omega[m][0] = utils::numeric(FLERR,values[3],true,lmp);
+  omega[m][1] = utils::numeric(FLERR,values[4],true,lmp);
+  omega[m][2] = utils::numeric(FLERR,values[5],true,lmp);
 }
 
 /* ----------------------------------------------------------------------
@@ -1042,9 +1043,9 @@ void AtomVecSphere::data_vel(int m, char **values)
 
 int AtomVecSphere::data_vel_hybrid(int m, char **values)
 {
-  omega[m][0] = force->numeric(FLERR,values[0]);
-  omega[m][1] = force->numeric(FLERR,values[1]);
-  omega[m][2] = force->numeric(FLERR,values[2]);
+  omega[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  omega[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  omega[m][2] = utils::numeric(FLERR,values[2],true,lmp);
   return 3;
 }
 
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index 9f4557b63d..4070c6795e 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -25,6 +25,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -1436,16 +1437,16 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values)
 
   tag[nlocal] = ATOTAGINT(values[0]);
   molecule[nlocal] = ATOTAGINT(values[1]);
-  type[nlocal] = force->inumeric(FLERR,values[2]);
+  type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  tri[nlocal] = force->inumeric(FLERR,values[3]);
+  tri[nlocal] = utils::inumeric(FLERR,values[3],true,lmp);
   if (tri[nlocal] == 0) tri[nlocal] = -1;
   else if (tri[nlocal] == 1) tri[nlocal] = 0;
   else error->one(FLERR,"Invalid triflag in Atoms section of data file");
 
-  rmass[nlocal] = force->numeric(FLERR,values[4]);
+  rmass[nlocal] = utils::numeric(FLERR,values[4],true,lmp);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1484,12 +1485,12 @@ int AtomVecTri::data_atom_hybrid(int nlocal, char **values)
 {
   molecule[nlocal] = ATOTAGINT(values[0]);
 
-  tri[nlocal] = force->inumeric(FLERR,values[1]);
+  tri[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (tri[nlocal] == 0) tri[nlocal] = -1;
   else if (tri[nlocal] == 1) tri[nlocal] = 0;
   else error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
-  rmass[nlocal] = force->numeric(FLERR,values[2]);
+  rmass[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
   if (rmass[nlocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
 
@@ -1513,15 +1514,15 @@ void AtomVecTri::data_atom_bonus(int m, char **values)
   if (nlocal_bonus == nmax_bonus) grow_bonus();
 
   double c1[3],c2[3],c3[3];
-  c1[0] = force->numeric(FLERR,values[0]);
-  c1[1] = force->numeric(FLERR,values[1]);
-  c1[2] = force->numeric(FLERR,values[2]);
-  c2[0] = force->numeric(FLERR,values[3]);
-  c2[1] = force->numeric(FLERR,values[4]);
-  c2[2] = force->numeric(FLERR,values[5]);
-  c3[0] = force->numeric(FLERR,values[6]);
-  c3[1] = force->numeric(FLERR,values[7]);
-  c3[2] = force->numeric(FLERR,values[8]);
+  c1[0] = utils::numeric(FLERR,values[0],true,lmp);
+  c1[1] = utils::numeric(FLERR,values[1],true,lmp);
+  c1[2] = utils::numeric(FLERR,values[2],true,lmp);
+  c2[0] = utils::numeric(FLERR,values[3],true,lmp);
+  c2[1] = utils::numeric(FLERR,values[4],true,lmp);
+  c2[2] = utils::numeric(FLERR,values[5],true,lmp);
+  c3[0] = utils::numeric(FLERR,values[6],true,lmp);
+  c3[1] = utils::numeric(FLERR,values[7],true,lmp);
+  c3[2] = utils::numeric(FLERR,values[8],true,lmp);
 
   // check for duplicate points
 
@@ -1641,15 +1642,15 @@ void AtomVecTri::data_atom_bonus(int m, char **values)
 
 void AtomVecTri::data_vel(int m, char **values)
 {
-  v[m][0] = force->numeric(FLERR,values[0]);
-  v[m][1] = force->numeric(FLERR,values[1]);
-  v[m][2] = force->numeric(FLERR,values[2]);
-  omega[m][0] = force->numeric(FLERR,values[3]);
-  omega[m][1] = force->numeric(FLERR,values[4]);
-  omega[m][2] = force->numeric(FLERR,values[5]);
-  angmom[m][0] = force->numeric(FLERR,values[6]);
-  angmom[m][1] = force->numeric(FLERR,values[7]);
-  angmom[m][2] = force->numeric(FLERR,values[8]);
+  v[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  v[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  v[m][2] = utils::numeric(FLERR,values[2],true,lmp);
+  omega[m][0] = utils::numeric(FLERR,values[3],true,lmp);
+  omega[m][1] = utils::numeric(FLERR,values[4],true,lmp);
+  omega[m][2] = utils::numeric(FLERR,values[5],true,lmp);
+  angmom[m][0] = utils::numeric(FLERR,values[6],true,lmp);
+  angmom[m][1] = utils::numeric(FLERR,values[7],true,lmp);
+  angmom[m][2] = utils::numeric(FLERR,values[8],true,lmp);
 }
 
 /* ----------------------------------------------------------------------
@@ -1658,12 +1659,12 @@ void AtomVecTri::data_vel(int m, char **values)
 
 int AtomVecTri::data_vel_hybrid(int m, char **values)
 {
-  omega[m][0] = force->numeric(FLERR,values[0]);
-  omega[m][1] = force->numeric(FLERR,values[1]);
-  omega[m][2] = force->numeric(FLERR,values[2]);
-  angmom[m][0] = force->numeric(FLERR,values[3]);
-  angmom[m][1] = force->numeric(FLERR,values[4]);
-  angmom[m][2] = force->numeric(FLERR,values[5]);
+  omega[m][0] = utils::numeric(FLERR,values[0],true,lmp);
+  omega[m][1] = utils::numeric(FLERR,values[1],true,lmp);
+  omega[m][2] = utils::numeric(FLERR,values[2],true,lmp);
+  angmom[m][0] = utils::numeric(FLERR,values[3],true,lmp);
+  angmom[m][1] = utils::numeric(FLERR,values[4],true,lmp);
+  angmom[m][2] = utils::numeric(FLERR,values[5],true,lmp);
   return 6;
 }
 
diff --git a/src/utils.cpp b/src/utils.cpp
index 8468b22d8c..bbda22f24c 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -141,6 +141,150 @@ std::string utils::check_packages_for_style(std::string style,
   return errmsg;
 }
 
+
+/* ----------------------------------------------------------------------
+   read a floating point value from a string
+   generate an error if not a legitimate floating point value
+   called by various commands to check validity of their arguments
+------------------------------------------------------------------------- */
+
+double utils::numeric(const char *file, int line, const char *str,
+                      bool do_abort, LAMMPS *lmp)
+{
+  int n = 0;
+
+  if (str) n = strlen(str);
+  if (n == 0) {
+    if (do_abort)
+      lmp->error->one(file,line,"Expected floating point parameter instead of"
+                      " NULL or empty string in input script or data file");
+    else
+      lmp->error->all(file,line,"Expected floating point parameter instead of"
+                      " NULL or empty string in input script or data file");
+  }
+
+  for (int i = 0; i < n; i++) {
+    if (isdigit(str[i])) continue;
+    if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue;
+    if (str[i] == 'e' || str[i] == 'E') continue;
+    std::string msg("Expected floating point parameter instead of '");
+    msg += str;
+    msg += "' in input script or data file";
+    if (do_abort)
+      lmp->error->one(file,line,msg.c_str());
+    else
+      lmp->error->all(file,line,msg.c_str());
+  }
+
+  return atof(str);
+}
+
+/* ----------------------------------------------------------------------
+   read an integer value from a string
+   generate an error if not a legitimate integer value
+   called by various commands to check validity of their arguments
+------------------------------------------------------------------------- */
+
+int utils::inumeric(const char *file, int line, const char *str,
+                    bool do_abort, LAMMPS *lmp)
+{
+  int n = 0;
+
+  if (str) n = strlen(str);
+  if (n == 0) {
+    if (do_abort)
+      lmp->error->one(file,line,"Expected integer parameter instead of "
+                      "NULL or empty string in input script or data file");
+    else
+      lmp->error->all(file,line,"Expected integer parameter instead of "
+                      "NULL or empty string in input script or data file");
+  }
+
+  for (int i = 0; i < n; i++) {
+    if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
+    std::string msg("Expected integer parameter instead of '");
+    msg += str;
+    msg += "' in input script or data file";
+    if (do_abort)
+      lmp->error->one(file,line,msg.c_str());
+    else
+      lmp->error->all(file,line,msg.c_str());
+  }
+
+  return atoi(str);
+}
+
+/* ----------------------------------------------------------------------
+   read a big integer value from a string
+   generate an error if not a legitimate integer value
+   called by various commands to check validity of their arguments
+------------------------------------------------------------------------- */
+
+bigint utils::bnumeric(const char *file, int line, const char *str,
+                       bool do_abort, LAMMPS *lmp)
+{
+  int n = 0;
+
+  if (str) n = strlen(str);
+  if (n == 0) {
+    if (do_abort)
+      lmp->error->one(file,line,"Expected integer parameter instead of "
+                      "NULL or empty string in input script or data file");
+    else
+      lmp->error->all(file,line,"Expected integer parameter instead of "
+                      "NULL or empty string in input script or data file");
+  }
+
+  for (int i = 0; i < n; i++) {
+    if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
+    std::string msg("Expected integer parameter instead of '");
+    msg += str;
+    msg += "' in input script or data file";
+    if (do_abort)
+      lmp->error->one(file,line,msg.c_str());
+    else
+      lmp->error->all(file,line,msg.c_str());
+  }
+
+  return ATOBIGINT(str);
+}
+
+/* ----------------------------------------------------------------------
+   read a tag integer value from a string
+   generate an error if not a legitimate integer value
+   called by various commands to check validity of their arguments
+------------------------------------------------------------------------- */
+
+tagint utils::tnumeric(const char *file, int line, const char *str,
+                       bool do_abort, LAMMPS *lmp)
+{
+  int n = 0;
+
+  if (str) n = strlen(str);
+  if (n == 0) {
+    if (do_abort)
+      lmp->error->one(file,line,"Expected integer parameter instead of "
+                      "NULL or empty string in input script or data file");
+    else
+      lmp->error->all(file,line,"Expected integer parameter instead of "
+                      "NULL or empty string in input script or data file");
+  }
+
+  for (int i = 0; i < n; i++) {
+    if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
+    std::string msg("Expected integer parameter instead of '");
+    msg += str;
+    msg += "' in input script or data file";
+    if (do_abort)
+      lmp->error->one(file,line,msg.c_str());
+    else
+      lmp->error->all(file,line,msg.c_str());
+  }
+
+  return ATOTAGINT(str);
+}
+
+
 /* ------------------------------------------------------------------ */
 
 extern "C" {
diff --git a/src/utils.h b/src/utils.h
index 7dfba8ead0..5f71bfae76 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -16,6 +16,7 @@
 
 /*! \file utils.h */
 
+#include "lmptype.h"
 #include <string>
 #include <cstdio>
 
@@ -75,7 +76,60 @@ namespace LAMMPS_NS {
      *  \param lmp   pointer to top-level LAMMPS class instance
      *  \return string usable for error messages
      */
-    std::string check_packages_for_style(std::string style, std::string name, LAMMPS *lmp);
+    std::string check_packages_for_style(std::string style,
+                                         std::string name, LAMMPS *lmp);
+
+    /** \brief Convert a string to a floating point number while checking
+        if it is a valid floating point or integer number
+     *
+     *  \param file name of source file for error message
+     *  \param line in source file for error message
+     *  \param str  string to be converted to number
+     *  \param do_abort determines whether to call Error::one() or Error::all()
+     *  \param lmp   pointer to top-level LAMMPS class instance
+     *  \return double precision floating point number
+     */
+    double numeric(const char *file, int line, const char *str,
+                   bool do_abort, LAMMPS *lmp);
+
+    /** \brief Convert a string to an integer number while checking
+        if it is a valid integer number (regular int)
+     *
+     *  \param file name of source file for error message
+     *  \param line in source file for error message
+     *  \param str  string to be converted to number
+     *  \param do_abort determines whether to call Error::one() or Error::all()
+     *  \param lmp   pointer to top-level LAMMPS class instance
+     *  \return integer number (regular int)
+     */
+    int inumeric(const char *file, int line, const char *str,
+                 bool do_abort, LAMMPS *lmp);
+
+    /** \brief Convert a string to an integer number while checking
+        if it is a valid integer number (bigint)
+     *
+     *  \param file name of source file for error message
+     *  \param line in source file for error message
+     *  \param str  string to be converted to number
+     *  \param do_abort determines whether to call Error::one() or Error::all()
+     *  \param lmp   pointer to top-level LAMMPS class instance
+     *  \return integer number (bigint)
+     */
+    bigint bnumeric(const char *file, int line, const char *str,
+                    bool do_abort, LAMMPS *lmp);
+
+    /** \brief Convert a string to an integer number while checking
+        if it is a valid integer number (tagint)
+     *
+     *  \param file name of source file for error message
+     *  \param line in source file for error message
+     *  \param str  string to be converted to number
+     *  \param do_abort determines whether to call Error::one() or Error::all()
+     *  \param lmp   pointer to top-level LAMMPS class instance
+     *  \return integer number (tagint)
+     */
+    tagint tnumeric(const char *file, int line, const char *str,
+                    bool do_abort, LAMMPS *lmp);
   }
 }
 

From cbdc5dba13399718e0f2f48f545b438e774e49a6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Jul 2019 18:09:41 -0400
Subject: [PATCH 438/760] fix bug in atom style wavepacket

---
 src/USER-AWPMD/atom_vec_wavepacket.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp
index 67eaf94551..0edaf7ac02 100644
--- a/src/USER-AWPMD/atom_vec_wavepacket.cpp
+++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp
@@ -928,7 +928,7 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp,
     error->one(FLERR,"Invalid eradius in Atoms section of data file");
 
   etag[nlocal] = utils::inumeric(FLERR,values[5],true,lmp);
-  cs[2*nlocal] = utils::inumeric(FLERR,values[6],true,lmp);
+  cs[2*nlocal] = utils::numeric(FLERR,values[6],true,lmp);
   cs[2*nlocal+1] = utils::numeric(FLERR,values[7],true,lmp);
 
   x[nlocal][0] = coord[0];

From 1f47da6c51deaac5f29f56bc532a683965d85a82 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 8 Jul 2019 17:46:47 -0500
Subject: [PATCH 439/760] Add fixed_types to kim_init & split to kim_query

---
 examples/kim/in.query        |   7 ++-
 src/KIM/kim_interactions.cpp | 108 ++++++++++++++++++++---------------
 src/KIM/kim_query.cpp        |  32 +++++++++--
 3 files changed, 95 insertions(+), 52 deletions(-)

diff --git a/examples/kim/in.query b/examples/kim/in.query
index 33272dc298..72e739fb52 100644
--- a/examples/kim/in.query
+++ b/examples/kim/in.query
@@ -4,8 +4,9 @@
 # lattice constant for a specific test used for a specific model and then
 # assigns it to the variable 'latconst'
 
-units metal
+kim_init EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002 metal
 info variables out log
-kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
+kim_query latconst split get_test_result test=TE_156715955670 species=["Al"] prop=structure-cubic-crystal-npt keys=["a","a"] units=["angstrom","angstrom"]
 info variables out log
-lattice fcc ${latconst}
+lattice fcc ${latconst_1}
+lattice fcc ${latconst_2}
diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp
index 355df9c3be..d0fbb809d2 100644
--- a/src/KIM/kim_interactions.cpp
+++ b/src/KIM/kim_interactions.cpp
@@ -115,8 +115,16 @@ void KimInteractions::kim_interactions_log_delimiter(
 
 void KimInteractions::do_setup(int narg, char **arg)
 {
-  if (narg != atom->ntypes)
+  bool fixed_types;
+  if ((narg == 1) && (0 == strcmp("fixed_types",arg[0]))) {
+    fixed_types = true;
+  }
+  else if (narg != atom->ntypes) {
     error->all(FLERR,"Illegal kim_interactions command");
+  }
+  else {
+    fixed_types = false;
+  }
 
   char *model_name = NULL;
   KIM_SimulatorModel *simulatorModel(NULL);
@@ -137,54 +145,60 @@ void KimInteractions::do_setup(int narg, char **arg)
 
   if (simulatorModel) {
 
-    std::string delimiter("");
-    std::string atom_type_sym_list;
-    std::string atom_type_num_list;
+    if (!fixed_types) {
+      std::string delimiter("");
+      std::string atom_type_sym_list;
+      std::string atom_type_num_list;
 
-    for (int i = 0; i < narg; i++)
+      for (int i = 0; i < narg; i++)
+      {
+        atom_type_sym_list += delimiter + arg[i];
+        atom_type_num_list += delimiter + SNUM(species_to_atomic_no(arg[i]));
+        delimiter = " ";
+      }
+
+      KIM_SimulatorModel_AddTemplateMap(
+          simulatorModel,"atom-type-sym-list",atom_type_sym_list.c_str());
+      KIM_SimulatorModel_AddTemplateMap(
+          simulatorModel,"atom-type-num-list",atom_type_num_list.c_str());
+      KIM_SimulatorModel_CloseTemplateMap(simulatorModel);
+
+      int len = strlen(atom_type_sym_list.c_str())+1;
+      char *strbuf = new char[len];
+      char *strword;
+
+      // validate species selection
+
+      int sim_num_species;
+      bool species_is_supported;
+      char const *sim_species;
+      KIM_SimulatorModel_GetNumberOfSupportedSpecies(
+          simulatorModel,&sim_num_species);
+      strcpy(strbuf,atom_type_sym_list.c_str());
+      strword = strtok(strbuf," \t");
+      while (strword) {
+        species_is_supported = false;
+        if (strcmp(strword,"NULL") == 0) continue;
+        for (int i=0; i < sim_num_species; ++i) {
+          KIM_SimulatorModel_GetSupportedSpecies(simulatorModel,i,&sim_species);
+          if (strcmp(sim_species,strword) == 0)
+            species_is_supported = true;
+        }
+        if (!species_is_supported) {
+          std::string msg("Species '");
+          msg += strword;
+          msg += "' is not supported by this KIM Simulator Model";
+          error->all(FLERR,msg.c_str());
+        }
+        strword = strtok(NULL," \t");
+      }
+      delete[] strbuf;
+    }
+    else
     {
-      atom_type_sym_list += delimiter + arg[i];
-      atom_type_num_list += delimiter + SNUM(species_to_atomic_no(arg[i]));
-      delimiter = " ";
+      KIM_SimulatorModel_CloseTemplateMap(simulatorModel);
     }
 
-    KIM_SimulatorModel_AddTemplateMap(
-        simulatorModel,"atom-type-sym-list",atom_type_sym_list.c_str());
-    KIM_SimulatorModel_AddTemplateMap(
-        simulatorModel,"atom-type-num-list",atom_type_num_list.c_str());
-    KIM_SimulatorModel_CloseTemplateMap(simulatorModel);
-
-    int len = strlen(atom_type_sym_list.c_str())+1;
-    char *strbuf = new char[len];
-    char *strword;
-
-    // validate species selection
-
-    int sim_num_species;
-    bool species_is_supported;
-    char const *sim_species;
-    KIM_SimulatorModel_GetNumberOfSupportedSpecies(
-        simulatorModel,&sim_num_species);
-    strcpy(strbuf,atom_type_sym_list.c_str());
-    strword = strtok(strbuf," \t");
-    while (strword) {
-      species_is_supported = false;
-      if (strcmp(strword,"NULL") == 0) continue;
-      for (int i=0; i < sim_num_species; ++i) {
-        KIM_SimulatorModel_GetSupportedSpecies(simulatorModel,i,&sim_species);
-        if (strcmp(sim_species,strword) == 0)
-          species_is_supported = true;
-      }
-      if (!species_is_supported) {
-        std::string msg("Species '");
-        msg += strword;
-        msg += "' is not supported by this KIM Simulator Model";
-        error->all(FLERR,msg.c_str());
-      }
-      strword = strtok(NULL," \t");
-    }
-    delete[] strbuf;
-
     // check if units are unchanged
 
     int sim_fields, sim_lines;
@@ -223,6 +237,10 @@ void KimInteractions::do_setup(int narg, char **arg)
   } else {
 
     // not a simulator model. issue pair_style and pair_coeff commands.
+
+    if (fixed_types)
+      error->all(FLERR,"fixed_types cannot be used with a KIM Portable Model");
+
     // NOTE: all references to arg must appear before calls to input->one()
     // as that will reset the argument vector.
 
diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index 2bb404ec26..cf4efc2b12 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -57,6 +57,7 @@
 #include <mpi.h>
 #include <cstring>
 #include <string>
+#include <sstream>
 #include "kim_query.h"
 #include "comm.h"
 #include "error.h"
@@ -104,6 +105,13 @@ void KimQuery::command(int narg, char **arg)
 
 
   varname = arg[0];
+  bool split = false;
+  if (0 == strcmp("split",arg[1])) {
+    if (narg == 2) error->all(FLERR,"Illegal kim_query command");
+    split = true;
+    arg++;
+    narg--;
+  }
   function = arg[1];
 
 #if defined(LMP_KIM_CURL)
@@ -123,11 +131,27 @@ void KimQuery::command(int narg, char **arg)
   }
 
   char **varcmd = new char*[3];
-  varcmd[0] = varname;
-  varcmd[1] = (char *) "string";
-  varcmd[2] = value;
+  if (split) {
+    int counter = 1;
+    std::stringstream ss(value);
+    std::string token;
+    varcmd[1] = (char *) "string";
 
-  input->variable->set(3,varcmd);
+    while(std::getline(ss, token, ',')) {
+      std::stringstream splitname;
+      splitname << varname << "_" << counter++;
+      varcmd[0] = const_cast<char *>(splitname.str().c_str());
+      varcmd[2] = const_cast<char *>(token.c_str());
+      input->variable->set(3,varcmd);
+    }
+  }
+  else {
+    varcmd[0] = varname;
+    varcmd[1] = (char *) "string";
+    varcmd[2] = value;
+
+    input->variable->set(3,varcmd);
+  }
 
   delete[] varcmd;
   delete[] value;

From 74414afdea0563131122228d4318cbcf950c7dfc Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Mon, 8 Jul 2019 17:25:23 -0600
Subject: [PATCH 440/760] Added the boxinfo argument

---
 src/read_dump.cpp     | 69 ++++++++++++++++++++++---------------------
 src/reader.h          |  2 +-
 src/reader_native.cpp |  3 +-
 src/reader_native.h   |  2 +-
 src/reader_xyz.cpp    |  4 +--
 src/reader_xyz.h      |  2 +-
 6 files changed, 42 insertions(+), 40 deletions(-)

diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 1a0a746c07..85e2312a42 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -483,51 +483,52 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip)
 
 void ReadDump::header(int fieldinfo)
 {
-  int triclinic_snap;
+  int boxinfo, triclinic_snap;
   int fieldflag,xflag,yflag,zflag;
 
   if (filereader) {
     for (int i = 0; i < nreader; i++)
-      nsnapatoms[i] = readers[i]->read_header(box,triclinic_snap,fieldinfo,
+      nsnapatoms[i] = readers[i]->read_header(box,boxinfo,triclinic_snap,fieldinfo,
                                               nfield,fieldtype,fieldlabel,
                                               scaleflag,wrapflag,fieldflag,
                                               xflag,yflag,zflag);
   }
 
   MPI_Bcast(nsnapatoms,nreader,MPI_LMP_BIGINT,0,clustercomm);
+  MPI_Bcast(&boxinfo,1,MPI_INT,0,clustercomm);
   MPI_Bcast(&triclinic_snap,1,MPI_INT,0,clustercomm);
   MPI_Bcast(&box[0][0],9,MPI_DOUBLE,0,clustercomm);
 
   // local copy of snapshot box parameters
   // used in xfield,yfield,zfield when converting dump atom to absolute coords
 
-  xlo = box[0][0];
-  xhi = box[0][1];
-  ylo = box[1][0];
-  yhi = box[1][1];
-  zlo = box[2][0];
-  zhi = box[2][1];
-
-  // value of 1 indicates possible change in tilt factors
-
-  if (triclinic_snap == 1) {
-    xy = box[0][2];
-    xz = box[1][2];
-    yz = box[2][2];
-    double xdelta = MIN(0.0,xy);
-    xdelta = MIN(xdelta,xz);
-    xdelta = MIN(xdelta,xy+xz);
-    xlo = xlo - xdelta;
-    xdelta = MAX(0.0,xy);
-    xdelta = MAX(xdelta,xz);
-    xdelta = MAX(xdelta,xy+xz);
-    xhi = xhi - xdelta;
-    ylo = ylo - MIN(0.0,yz);
-    yhi = yhi - MAX(0.0,yz);
+  if (boxinfo) {
+    xlo = box[0][0];
+    xhi = box[0][1];
+    ylo = box[1][0];
+    yhi = box[1][1];
+    zlo = box[2][0];
+    zhi = box[2][1];
+    
+    if (triclinic_snap) {
+      xy = box[0][2];
+      xz = box[1][2];
+      yz = box[2][2];
+      double xdelta = MIN(0.0,xy);
+      xdelta = MIN(xdelta,xz);
+      xdelta = MIN(xdelta,xy+xz);
+      xlo = xlo - xdelta;
+      xdelta = MAX(0.0,xy);
+      xdelta = MAX(xdelta,xz);
+      xdelta = MAX(xdelta,xy+xz);
+      xhi = xhi - xdelta;
+      ylo = ylo - MIN(0.0,yz);
+      yhi = yhi - MAX(0.0,yz);
+    }
+    xprd = xhi - xlo;
+    yprd = yhi - ylo;
+    zprd = zhi - zlo;
   }
-  xprd = xhi - xlo;
-  yprd = yhi - ylo;
-  zprd = zhi - zlo;
 
   // done if not checking fields
 
@@ -539,13 +540,13 @@ void ReadDump::header(int fieldinfo)
   MPI_Bcast(&zflag,1,MPI_INT,0,clustercomm);
 
   // error check on current vs new box and fields
-  // triclinic_snap < 0 means no box info in file
+  // boxinfo == 0 means no box info in file
 
-  if (triclinic_snap < 0 && boxflag > 0)
-    error->all(FLERR,"No box information in dump, must use 'box no'");
-  if (triclinic_snap >= 0) {
-    if ((triclinic_snap && !triclinic) ||
-        (!triclinic_snap && triclinic))
+  if (boxflag) {
+    if (!boxinfo)
+      error->all(FLERR,"No box information in dump, must use 'box no'");
+    else if ((triclinic_snap && !triclinic) ||
+             (!triclinic_snap && triclinic))
       error->one(FLERR,"Read_dump triclinic status does not match simulation");
   }
 
diff --git a/src/reader.h b/src/reader.h
index 08b0010b81..7b31b666ba 100644
--- a/src/reader.h
+++ b/src/reader.h
@@ -29,7 +29,7 @@ class Reader : protected Pointers {
 
   virtual int read_time(bigint &) = 0;
   virtual void skip() = 0;
-  virtual bigint read_header(double [3][3], int &, int, int, int *, char **,
+  virtual bigint read_header(double [3][3], int &, int &, int, int, int *, char **,
                              int, int, int &, int &, int &, int &) = 0;
   virtual void read_atoms(int, int, double **) = 0;
 
diff --git a/src/reader_native.cpp b/src/reader_native.cpp
index 2c60ffdfd4..7c772ab6b8 100644
--- a/src/reader_native.cpp
+++ b/src/reader_native.cpp
@@ -103,7 +103,7 @@ void ReaderNative::skip()
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-bigint ReaderNative::read_header(double box[3][3], int &triclinic,
+bigint ReaderNative::read_header(double box[3][3], int &boxinfo, int &triclinic, 
                                  int fieldinfo, int nfield,
                                  int *fieldtype, char **fieldlabel,
                                  int scaleflag, int wrapflag, int &fieldflag,
@@ -113,6 +113,7 @@ bigint ReaderNative::read_header(double box[3][3], int &triclinic,
   read_lines(2);
   sscanf(line,BIGINT_FORMAT,&natoms);
 
+  boxinfo = 1;
   triclinic = 0;
   box[0][2] = box[1][2] = box[2][2] = 0.0;
   read_lines(1);
diff --git a/src/reader_native.h b/src/reader_native.h
index ab99469aa8..de43e43003 100644
--- a/src/reader_native.h
+++ b/src/reader_native.h
@@ -33,7 +33,7 @@ class ReaderNative : public Reader {
 
   int read_time(bigint &);
   void skip();
-  bigint read_header(double [3][3], int &, int, int, int *, char **,
+  bigint read_header(double [3][3], int &, int &, int, int, int *, char **,
                      int, int, int &, int &, int &, int &);
   void read_atoms(int, int, double **);
 
diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp
index 37d30bd740..303c25cd7a 100644
--- a/src/reader_xyz.cpp
+++ b/src/reader_xyz.cpp
@@ -117,7 +117,7 @@ void ReaderXYZ::skip()
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-bigint ReaderXYZ::read_header(double /*box*/[3][3], int &triclinic,
+bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclinic*/,
                               int fieldinfo, int nfield,
                               int *fieldtype, char **/*fieldlabel*/,
                               int scaleflag, int wrapflag, int &fieldflag,
@@ -128,7 +128,7 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &triclinic,
 
   // signal that we have no box info at all
 
-  triclinic = -1;
+  boxinfo = 0;
 
   // if no field info requested, just return
 
diff --git a/src/reader_xyz.h b/src/reader_xyz.h
index 698c6ef240..f8b0ebcea1 100644
--- a/src/reader_xyz.h
+++ b/src/reader_xyz.h
@@ -33,7 +33,7 @@ class ReaderXYZ : public Reader {
 
   int read_time(bigint &);
   void skip();
-  bigint read_header(double [3][3], int &, int, int, int *, char **,
+  bigint read_header(double [3][3], int &, int &, int, int, int *, char **,
                      int, int, int &, int &, int &, int &);
   void read_atoms(int, int, double **);
 

From 7a62717051277ef0e3ff1d04b676444c18e5f1bd Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Mon, 8 Jul 2019 19:40:31 -0600
Subject: [PATCH 441/760] Updated USER-MOLFILE

---
 src/USER-MOLFILE/reader_molfile.cpp | 18 ++++++++++++++----
 src/USER-MOLFILE/reader_molfile.h   |  2 +-
 2 files changed, 15 insertions(+), 5 deletions(-)

diff --git a/src/USER-MOLFILE/reader_molfile.cpp b/src/USER-MOLFILE/reader_molfile.cpp
index bbbe65959e..ca1a61850c 100644
--- a/src/USER-MOLFILE/reader_molfile.cpp
+++ b/src/USER-MOLFILE/reader_molfile.cpp
@@ -195,7 +195,7 @@ void ReaderMolfile::skip()
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-bigint ReaderMolfile::read_header(double box[3][3], int &triclinic,
+bigint ReaderMolfile::read_header(double box[3][3], int &boxinfo, int &triclinic,
                                   int fieldinfo, int nfield,
                                   int *fieldtype, char ** /* fieldlabel */,
                                   int scaleflag, int wrapflag, int &fieldflag,
@@ -204,17 +204,24 @@ bigint ReaderMolfile::read_header(double box[3][3], int &triclinic,
   nid = 0;
 
   // signal that we have no box info at all so far.
-  triclinic = -1;
+
+  boxinfo = 0;
+  triclinic = 0;
 
   // heuristics to determine if we have boxinfo (first if)
   // and whether we have an orthogonal box (second if)
+
   if (!is_smalldiff(cell[0]*cell[1]*cell[2], 0.0f)) {
+    boxinfo = 1;
     if (is_smalldiff(cell[3],90.0f) && is_smalldiff(cell[4],90.0f) &&
         is_smalldiff(cell[5],90.0f)) {
+
       triclinic = 0;
+
       // we have no information about the absolute location
       // of the box, so we assume that the origin is in the middle.
       // also we cannot tell periodicity. we assume, yes.
+
       box[0][0] = -0.5*static_cast<double>(cell[0]);
       box[0][1] =  0.5*static_cast<double>(cell[0]);
       box[0][2] =  0.0;
@@ -224,6 +231,7 @@ bigint ReaderMolfile::read_header(double box[3][3], int &triclinic,
       box[2][0] = -0.5*static_cast<double>(cell[2]);
       box[2][1] =  0.5*static_cast<double>(cell[2]);
       box[2][2] =  0.0;
+
     } else {
 
       triclinic = 1;
@@ -243,7 +251,8 @@ bigint ReaderMolfile::read_header(double box[3][3], int &triclinic,
         (lb*lc*cos(alpha/90.0*MY_PI2) - xy*xz) / ly : 0.0;
       const double lz = sqrt(lc*lc - xz*xz - yz*yz);
 
-      /* go from box length to boundary */
+      // go from box length to boundary
+
       double xbnd;
 
       xbnd = 0.0;
@@ -275,7 +284,8 @@ bigint ReaderMolfile::read_header(double box[3][3], int &triclinic,
   }
 
   // if no field info requested, just return
-  if (!fieldinfo) return natoms;
+ 
+ if (!fieldinfo) return natoms;
 
   memory->create(fieldindex,nfield,"read_dump:fieldindex");
 
diff --git a/src/USER-MOLFILE/reader_molfile.h b/src/USER-MOLFILE/reader_molfile.h
index 5450843d6d..a56a4e0b96 100644
--- a/src/USER-MOLFILE/reader_molfile.h
+++ b/src/USER-MOLFILE/reader_molfile.h
@@ -35,7 +35,7 @@ class ReaderMolfile : public Reader {
 
   virtual int read_time(bigint &);
   virtual void skip();
-  virtual bigint read_header(double [3][3], int &, int, int, int *, char **,
+  virtual bigint read_header(double [3][3], int &, int &, int, int, int *, char **,
                              int, int, int &, int &, int &, int &);
   virtual void read_atoms(int, int, double **);
 

From 39c8a7de6e8f4e36f5dc87b775445e7c1c93fd0d Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Tue, 9 Jul 2019 07:35:50 -0400
Subject: [PATCH 442/760] Updated kim_commands doc to descript kim_query split
 mode

---
 doc/src/kim_commands.txt | 12 ++++++++++--
 1 file changed, 10 insertions(+), 2 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 66319d7a08..16d8ea785d 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -14,13 +14,14 @@ kim_query command :h3
 
 kim_init model user_units unitarg
 kim_interactions typeargs
-kim_query variable query_function queryargs :pre
+kim_query variable formatarg query_function queryargs :pre
 
 model = name of the KIM interatomic model (the KIM ID for models archived in OpenKIM)
 user_units = the LAMMPS "units"_units.html style assumed in the LAMMPS input script
 unitarg = {unit_conversion_mode} (optional)
 typeargs = atom type to species mapping (one entry per atom type)
 variable = name of a (string style) variable where the result of the query is stored
+formatarg = {split} (optional)
 query_function = name of the OpenKIM web API query function to be used
 queryargs = a series of {keyword=value} pairs that represent the web query; supported keywords depend on the query function :ul
 
@@ -377,7 +378,7 @@ changed to: "lattice fcc $\{a0\}*$\{_u_distance\}".
 
 kim_init         EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal
 boundary         p p p
-kim_query        latconst get_lattice_constant_hcp species=\["Zr"\] units=\["angstrom"\]
+kim_query        latconst split get_lattice_constant_hcp species=\["Zr"\] units=\["angstrom"\]
 variable         a0 equal latconst_1
 variable         c0 equal latconst_2
 variable         c_to_a equal $\{c0\}/$\{a0\}
@@ -387,6 +388,13 @@ lattice          custom $\{a0\} a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 $\{c
 
 In this case the {kim_query} returns two arguments (since the hexagonal
 close packed (hcp) structure has two independent lattice constants).
+The default behavior of {kim_query} returns the result as a string
+with the values separated by commas. The optional keyword {split}
+separates the result values into individual variables of the form
+{prefix_I}, where {prefix} is set to the the {kim_query} {variable} argument
+and {I} ranges from 1 to the number of returned values. The number and order of
+the returned values is determined by the type of query performed.
+
 In the case where a query returns multiple results, the default behavior
 for {kim_query} is to split these into individual variables of the form
 {prefix_I}, where {prefix} is set to the the {kim_query} {variable} argument

From 30086950b87ccb019b2a723b6c684fce7fd6fe7f Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Tue, 9 Jul 2019 09:43:34 -0400
Subject: [PATCH 443/760] Added preliminary doc for kim_interactions
 fixed_types

---
 doc/src/kim_commands.txt | 18 +++++++++++++++---
 1 file changed, 15 insertions(+), 3 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 16d8ea785d..437b768df6 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -19,7 +19,7 @@ kim_query variable formatarg query_function queryargs :pre
 model = name of the KIM interatomic model (the KIM ID for models archived in OpenKIM)
 user_units = the LAMMPS "units"_units.html style assumed in the LAMMPS input script
 unitarg = {unit_conversion_mode} (optional)
-typeargs = atom type to species mapping (one entry per atom type)
+typeargs = atom type to species mapping (one entry per atom type) or {fixed_types} for models with a preset fixed mapping
 variable = name of a (string style) variable where the result of the query is stored
 formatarg = {split} (optional)
 query_function = name of the OpenKIM web API query function to be used
@@ -33,6 +33,8 @@ kim_interactions Si
 kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
 kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode
 kim_interactions C H O
+kim_init Sim_LAMMPS_IFF_OtherInfo_AuthorList_Year_Species__SM_064312669787_000 real
+kim_interactions fixed_types
 kim_query a0 get_lattice_constant_fcc species=\["Al"] units=\["angstrom"\] :pre
 
 
@@ -272,8 +274,13 @@ The second and final step in using an OpenKIM IM is to execute the
 command and a "create_box"_create_box.html command,
 which defines the number of atom types {N}.
 The {kim_interactions} command has one argument {typeargs}. This argument
-contains a list of {N} chemical species, which defines a mapping between
-atom types in LAMMPS to the available species in the OpenKIM IM.
+contains either a list of {N} chemical species, which defines a mapping between
+atom types in LAMMPS to the available species in the OpenKIM IM, or the
+keyword {fixed_types} for models that have a preset fixed mapping (i.e.
+the mapping between LAMMPS atom types and chemical species is defined by
+the model and cannot be changed). In the latter case, the user must consult
+the model documentation to see how many atom types there are and how they
+map to the chemcial species.
 
 For example, consider an OpenKIM IM that supports Si and C species.
 If the LAMMPS simulation has four atom types, where the first three are Si,
@@ -282,6 +289,11 @@ and the fourth is C, the following {kim_interactions} command would be used:
 kim_interactions Si Si Si C
 :pre
 
+Alternatively, for a model with a fixed mapping the command would be:
+
+kim_interactions fixed_types
+:pre
+
 The {kim_interactions} command performs all the necessary steps to set up
 the OpenKIM IM selected in the {kim_init} command. The specific actions depend
 on whether the IM is a KIM PM or a KIM SM.  For a KIM PM,

From 5013fd699ffcf5c844b2f34cca10c964bbaf967a Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 9 Jul 2019 09:43:50 -0600
Subject: [PATCH 444/760] Fix issue in Kokkos neighor binning when using
 non-Kokkos lists on GPUs

---
 src/KOKKOS/nbin_kokkos.cpp     | 1 +
 src/KOKKOS/neighbor_kokkos.cpp | 1 +
 src/nbin.cpp                   | 2 ++
 src/nbin.h                     | 4 ++++
 4 files changed, 8 insertions(+)

diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp
index 090519a5a8..5fc3a89732 100644
--- a/src/KOKKOS/nbin_kokkos.cpp
+++ b/src/KOKKOS/nbin_kokkos.cpp
@@ -40,6 +40,7 @@ NBinKokkos<DeviceType>::NBinKokkos(LAMMPS *lmp) : NBinStandard(lmp) {
 #endif
   h_resize() = 1;
 
+  kokkos = 1;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp
index e912956a3f..a594c8f7a0 100644
--- a/src/KOKKOS/neighbor_kokkos.cpp
+++ b/src/KOKKOS/neighbor_kokkos.cpp
@@ -301,6 +301,7 @@ void NeighborKokkos::build_kokkos(int topoflag)
 
   if (style != Neighbor::NSQ) {
     for (int i = 0; i < nbin; i++) {
+      if (!neigh_bin[i]->kokkos) atomKK->sync(Host,ALL_MASK);
       neigh_bin[i]->bin_atoms_setup(nall);
       neigh_bin[i]->bin_atoms();
     }
diff --git a/src/nbin.cpp b/src/nbin.cpp
index a30b76cca0..3e50148a04 100644
--- a/src/nbin.cpp
+++ b/src/nbin.cpp
@@ -35,6 +35,8 @@ NBin::NBin(LAMMPS *lmp) : Pointers(lmp)
 
   dimension = domain->dimension;
   triclinic = domain->triclinic;
+
+  kokkos = 0;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/nbin.h b/src/nbin.h
index d6022a6a35..54b8da171d 100644
--- a/src/nbin.h
+++ b/src/nbin.h
@@ -47,6 +47,10 @@ class NBin : protected Pointers {
   virtual void setup_bins(int) = 0;
   virtual void bin_atoms() = 0;
 
+  // Kokkos package
+
+  int kokkos;                       // 1 if class stores Kokkos data
+
  protected:
 
   // data from Neighbor class

From c2dc624ec90575027328f0b3b9ab52fff2b00631 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 9 Jul 2019 15:04:41 -0400
Subject: [PATCH 445/760] update packages USER-SPH, USER-SMTBQ, USER-SDPD,
 USER-TALLY, USER-UEF, USER-YAFF

---
 src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp  |  3 +--
 src/USER-SMTBQ/pair_smtbq.cpp                     |  7 +++----
 src/USER-SPH/compute_meso_e_atom.cpp              |  3 +--
 src/USER-SPH/compute_meso_rho_atom.cpp            |  3 +--
 src/USER-SPH/compute_meso_t_atom.cpp              |  3 +--
 src/USER-SPH/fix_meso.cpp                         | 12 ------------
 src/USER-SPH/fix_meso_stationary.cpp              | 12 ------------
 src/USER-SPH/pair_sph_heatconduction.cpp          |  4 +---
 src/USER-SPH/pair_sph_idealgas.cpp                |  4 +---
 src/USER-SPH/pair_sph_lj.cpp                      |  4 +---
 src/USER-SPH/pair_sph_rhosum.cpp                  |  2 --
 src/USER-SPH/pair_sph_taitwater.cpp               |  3 +--
 src/USER-SPH/pair_sph_taitwater_morris.cpp        |  3 +--
 src/USER-TALLY/compute_force_tally.cpp            |  4 ++--
 src/USER-TALLY/compute_heat_flux_tally.cpp        |  2 +-
 src/USER-TALLY/compute_pe_mol_tally.cpp           |  3 +--
 src/USER-TALLY/compute_pe_tally.cpp               |  2 +-
 src/USER-TALLY/compute_stress_tally.cpp           |  2 +-
 src/USER-UEF/compute_pressure_uef.cpp             |  9 +--------
 src/USER-UEF/compute_temp_uef.cpp                 |  4 +---
 src/USER-UEF/dump_cfg_uef.cpp                     |  8 ++------
 src/USER-UEF/fix_nh_uef.cpp                       |  7 ++-----
 src/USER-YAFF/angle_cross.cpp                     |  4 +---
 src/USER-YAFF/angle_cross.h                       |  1 -
 src/USER-YAFF/angle_mm3.cpp                       |  5 ++---
 src/USER-YAFF/angle_mm3.h                         |  1 -
 src/USER-YAFF/bond_mm3.cpp                        |  5 ++---
 src/USER-YAFF/bond_mm3.h                          |  1 -
 src/USER-YAFF/improper_distharm.cpp               |  6 ++----
 src/USER-YAFF/improper_distharm.h                 |  1 -
 src/USER-YAFF/improper_sqdistharm.cpp             |  6 ++----
 src/USER-YAFF/improper_sqdistharm.h               |  1 -
 src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp  |  8 +++-----
 src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp |  8 +++-----
 34 files changed, 39 insertions(+), 112 deletions(-)

diff --git a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp
index db80debe51..d799869db3 100644
--- a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp
+++ b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp
@@ -18,9 +18,8 @@
     references: Espanol and Revenga, Phys Rev E 67, 026705 (2003)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "pair_sdpd_taitwater_isothermal.h"
+#include <cmath>
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp
index ba7f8eb88c..f61fc1a72e 100644
--- a/src/USER-SMTBQ/pair_smtbq.cpp
+++ b/src/USER-SMTBQ/pair_smtbq.cpp
@@ -38,25 +38,24 @@
    <http://www.gnu.org/licenses/>.
    ------------------------------------------------------------------------- */
 
+#include "pair_smtbq.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
+#include <algorithm>
 #include <vector>
-#include "pair_smtbq.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "group.h"
 #include "update.h"
 #include "math_const.h"
 #include "math_special.h"
 #include "memory.h"
 #include "error.h"
-#include "domain.h"
 
 #include <fstream>
 #include <iomanip>
diff --git a/src/USER-SPH/compute_meso_e_atom.cpp b/src/USER-SPH/compute_meso_e_atom.cpp
index e39dee2b5f..c56243e5ed 100644
--- a/src/USER-SPH/compute_meso_e_atom.cpp
+++ b/src/USER-SPH/compute_meso_e_atom.cpp
@@ -11,13 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_meso_e_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-SPH/compute_meso_rho_atom.cpp b/src/USER-SPH/compute_meso_rho_atom.cpp
index eeb3f987bc..b2fbd2d70a 100644
--- a/src/USER-SPH/compute_meso_rho_atom.cpp
+++ b/src/USER-SPH/compute_meso_rho_atom.cpp
@@ -11,13 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_meso_rho_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-SPH/compute_meso_t_atom.cpp b/src/USER-SPH/compute_meso_t_atom.cpp
index dc4f3407f1..bab96468dd 100644
--- a/src/USER-SPH/compute_meso_t_atom.cpp
+++ b/src/USER-SPH/compute_meso_t_atom.cpp
@@ -11,13 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_meso_t_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-SPH/fix_meso.cpp b/src/USER-SPH/fix_meso.cpp
index b688eccfea..4f4e532291 100644
--- a/src/USER-SPH/fix_meso.cpp
+++ b/src/USER-SPH/fix_meso.cpp
@@ -11,23 +11,11 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstring>
-#include <cmath>
-#include <cstdlib>
 #include "fix_meso.h"
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "memory.h"
 #include "error.h"
-#include "pair.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-SPH/fix_meso_stationary.cpp b/src/USER-SPH/fix_meso_stationary.cpp
index 29e8a1554c..b7f0675ef8 100644
--- a/src/USER-SPH/fix_meso_stationary.cpp
+++ b/src/USER-SPH/fix_meso_stationary.cpp
@@ -11,23 +11,11 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstring>
-#include <cmath>
-#include <cstdlib>
 #include "fix_meso_stationary.h"
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "memory.h"
 #include "error.h"
-#include "pair.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-SPH/pair_sph_heatconduction.cpp b/src/USER-SPH/pair_sph_heatconduction.cpp
index bafa26be89..cff9009015 100644
--- a/src/USER-SPH/pair_sph_heatconduction.cpp
+++ b/src/USER-SPH/pair_sph_heatconduction.cpp
@@ -11,12 +11,10 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "pair_sph_heatconduction.h"
+#include <cmath>
 #include "atom.h"
 #include "force.h"
-#include "comm.h"
 #include "memory.h"
 #include "error.h"
 #include "neigh_list.h"
diff --git a/src/USER-SPH/pair_sph_idealgas.cpp b/src/USER-SPH/pair_sph_idealgas.cpp
index db5ec964bc..f206bf68f5 100644
--- a/src/USER-SPH/pair_sph_idealgas.cpp
+++ b/src/USER-SPH/pair_sph_idealgas.cpp
@@ -11,12 +11,10 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "pair_sph_idealgas.h"
+#include <cmath>
 #include "atom.h"
 #include "force.h"
-#include "comm.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-SPH/pair_sph_lj.cpp b/src/USER-SPH/pair_sph_lj.cpp
index 7d315c975c..3173e2a47d 100644
--- a/src/USER-SPH/pair_sph_lj.cpp
+++ b/src/USER-SPH/pair_sph_lj.cpp
@@ -11,12 +11,10 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "pair_sph_lj.h"
+#include <cmath>
 #include "atom.h"
 #include "force.h"
-#include "comm.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-SPH/pair_sph_rhosum.cpp b/src/USER-SPH/pair_sph_rhosum.cpp
index 842dddc744..fa51dc3781 100644
--- a/src/USER-SPH/pair_sph_rhosum.cpp
+++ b/src/USER-SPH/pair_sph_rhosum.cpp
@@ -11,8 +11,6 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "pair_sph_rhosum.h"
 #include "atom.h"
 #include "force.h"
diff --git a/src/USER-SPH/pair_sph_taitwater.cpp b/src/USER-SPH/pair_sph_taitwater.cpp
index cf3c0e914b..f2a34d4edd 100644
--- a/src/USER-SPH/pair_sph_taitwater.cpp
+++ b/src/USER-SPH/pair_sph_taitwater.cpp
@@ -11,9 +11,8 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "pair_sph_taitwater.h"
+#include <cmath>
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/USER-SPH/pair_sph_taitwater_morris.cpp b/src/USER-SPH/pair_sph_taitwater_morris.cpp
index 5cbaa5959f..9ca03e3476 100644
--- a/src/USER-SPH/pair_sph_taitwater_morris.cpp
+++ b/src/USER-SPH/pair_sph_taitwater_morris.cpp
@@ -11,9 +11,8 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "pair_sph_taitwater_morris.h"
+#include <cmath>
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/USER-TALLY/compute_force_tally.cpp b/src/USER-TALLY/compute_force_tally.cpp
index 3339e0555b..9d15fbc441 100644
--- a/src/USER-TALLY/compute_force_tally.cpp
+++ b/src/USER-TALLY/compute_force_tally.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cmath>
 #include "compute_force_tally.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "group.h"
 #include "pair.h"
diff --git a/src/USER-TALLY/compute_heat_flux_tally.cpp b/src/USER-TALLY/compute_heat_flux_tally.cpp
index 2a5f724953..350bc4b4b6 100644
--- a/src/USER-TALLY/compute_heat_flux_tally.cpp
+++ b/src/USER-TALLY/compute_heat_flux_tally.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_heat_flux_tally.h"
+#include <mpi.h>
 #include "atom.h"
 #include "group.h"
 #include "pair.h"
diff --git a/src/USER-TALLY/compute_pe_mol_tally.cpp b/src/USER-TALLY/compute_pe_mol_tally.cpp
index 5fabd4a77b..ce647a04c3 100644
--- a/src/USER-TALLY/compute_pe_mol_tally.cpp
+++ b/src/USER-TALLY/compute_pe_mol_tally.cpp
@@ -11,13 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_pe_mol_tally.h"
+#include <mpi.h>
 #include "atom.h"
 #include "group.h"
 #include "pair.h"
 #include "update.h"
-#include "memory.h"
 #include "error.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/USER-TALLY/compute_pe_tally.cpp b/src/USER-TALLY/compute_pe_tally.cpp
index 8e6703bde1..edfa49b1b1 100644
--- a/src/USER-TALLY/compute_pe_tally.cpp
+++ b/src/USER-TALLY/compute_pe_tally.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_pe_tally.h"
+#include <mpi.h>
 #include "atom.h"
 #include "group.h"
 #include "pair.h"
diff --git a/src/USER-TALLY/compute_stress_tally.cpp b/src/USER-TALLY/compute_stress_tally.cpp
index 07d685a9c2..1ea096e286 100644
--- a/src/USER-TALLY/compute_stress_tally.cpp
+++ b/src/USER-TALLY/compute_stress_tally.cpp
@@ -11,8 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_stress_tally.h"
+#include <mpi.h>
 #include "atom.h"
 #include "group.h"
 #include "pair.h"
diff --git a/src/USER-UEF/compute_pressure_uef.cpp b/src/USER-UEF/compute_pressure_uef.cpp
index 8b62853042..adb9970c12 100644
--- a/src/USER-UEF/compute_pressure_uef.cpp
+++ b/src/USER-UEF/compute_pressure_uef.cpp
@@ -13,21 +13,14 @@
    Contributing author: David Nicholson (MIT)
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <cstring>
-#include <cstdlib>
 #include "compute_pressure_uef.h"
+#include <cstring>
 #include "fix_nh_uef.h"
 #include "update.h"
 #include "domain.h"
 #include "modify.h"
 #include "fix.h"
 #include "force.h"
-#include "pair.h"
-#include "bond.h"
-#include "angle.h"
-#include "dihedral.h"
-#include "improper.h"
 #include "kspace.h"
 #include "error.h"
 
diff --git a/src/USER-UEF/compute_temp_uef.cpp b/src/USER-UEF/compute_temp_uef.cpp
index 999296ec7e..698c4452c2 100644
--- a/src/USER-UEF/compute_temp_uef.cpp
+++ b/src/USER-UEF/compute_temp_uef.cpp
@@ -13,11 +13,9 @@
    Contributing author: David Nicholson (MIT)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdlib>
 #include "compute_temp_uef.h"
+#include <cstring>
 #include "fix_nh_uef.h"
-#include "update.h"
 #include "modify.h"
 #include "fix.h"
 #include "error.h"
diff --git a/src/USER-UEF/dump_cfg_uef.cpp b/src/USER-UEF/dump_cfg_uef.cpp
index 58b3ec5a1f..5e3733f422 100644
--- a/src/USER-UEF/dump_cfg_uef.cpp
+++ b/src/USER-UEF/dump_cfg_uef.cpp
@@ -13,15 +13,11 @@
    Contributing Author: David Nicholson (MIT)
 ------------------------------------------------------------------------- */
 
-
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
 #include "dump_cfg.h"
+#include <cmath>
+#include <cstring>
 #include "atom.h"
-#include "domain.h"
 #include "modify.h"
-#include "compute.h"
 #include "fix.h"
 #include "error.h"
 #include "uef_utils.h"
diff --git a/src/USER-UEF/fix_nh_uef.cpp b/src/USER-UEF/fix_nh_uef.cpp
index bffcd7849f..8873688eb7 100644
--- a/src/USER-UEF/fix_nh_uef.cpp
+++ b/src/USER-UEF/fix_nh_uef.cpp
@@ -13,19 +13,16 @@
    Contributing author: David Nicholson (MIT)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdlib>
-#include <cmath>
 #include "fix_nh_uef.h"
+#include <cstring>
+#include <cmath>
 #include "atom.h"
 #include "force.h"
-#include "group.h"
 #include "comm.h"
 #include "citeme.h"
 #include "irregular.h"
 #include "modify.h"
 #include "compute.h"
-#include "kspace.h"
 #include "update.h"
 #include "domain.h"
 #include "error.h"
diff --git a/src/USER-YAFF/angle_cross.cpp b/src/USER-YAFF/angle_cross.cpp
index 2e6731f494..2ebb08f56b 100644
--- a/src/USER-YAFF/angle_cross.cpp
+++ b/src/USER-YAFF/angle_cross.cpp
@@ -15,10 +15,8 @@
    Contributing author: Steven Vandenbrande
 ------------------------------------------------------------------------- */
 
-#include <math.h>
-#include <string.h>
-#include <stdlib.h>
 #include "angle_cross.h"
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/USER-YAFF/angle_cross.h b/src/USER-YAFF/angle_cross.h
index 7709c10414..ba958f98ec 100644
--- a/src/USER-YAFF/angle_cross.h
+++ b/src/USER-YAFF/angle_cross.h
@@ -20,7 +20,6 @@ AngleStyle(cross,AngleCross)
 #ifndef LMP_ANGLE_CROSS_H
 #define LMP_ANGLE_CROSS_H
 
-#include <stdio.h>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-YAFF/angle_mm3.cpp b/src/USER-YAFF/angle_mm3.cpp
index 53cb11b5df..24ce8229ba 100644
--- a/src/USER-YAFF/angle_mm3.cpp
+++ b/src/USER-YAFF/angle_mm3.cpp
@@ -15,10 +15,9 @@
    Contributing author: Steven Vandenbrande
 ------------------------------------------------------------------------- */
 
-#include <math.h>
-#include <string.h>
-#include <stdlib.h>
 #include "angle_mm3.h"
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/USER-YAFF/angle_mm3.h b/src/USER-YAFF/angle_mm3.h
index 2d19b4d1b4..985c4bb9b4 100644
--- a/src/USER-YAFF/angle_mm3.h
+++ b/src/USER-YAFF/angle_mm3.h
@@ -20,7 +20,6 @@ AngleStyle(mm3,AngleMM3)
 #ifndef LMP_ANGLE_MM3_H
 #define LMP_ANGLE_MM3_H
 
-#include <stdio.h>
 #include "angle.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-YAFF/bond_mm3.cpp b/src/USER-YAFF/bond_mm3.cpp
index ee1ebcdd61..2a7d5d1843 100644
--- a/src/USER-YAFF/bond_mm3.cpp
+++ b/src/USER-YAFF/bond_mm3.cpp
@@ -15,12 +15,11 @@
    Contributing author: Steven Vandenbrande
 ------------------------------------------------------------------------- */
 
-#include <math.h>
-#include <stdlib.h>
 #include "bond_mm3.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/USER-YAFF/bond_mm3.h b/src/USER-YAFF/bond_mm3.h
index 9711d89529..56f3136ea8 100644
--- a/src/USER-YAFF/bond_mm3.h
+++ b/src/USER-YAFF/bond_mm3.h
@@ -20,7 +20,6 @@ BondStyle(mm3,BondMM3)
 #ifndef LMP_BOND_MM3_H
 #define LMP_BOND_MM3_H
 
-#include <stdio.h>
 #include "bond.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-YAFF/improper_distharm.cpp b/src/USER-YAFF/improper_distharm.cpp
index b45087a9ab..2b62f827e7 100644
--- a/src/USER-YAFF/improper_distharm.cpp
+++ b/src/USER-YAFF/improper_distharm.cpp
@@ -16,16 +16,14 @@
    improper_distance code by Paolo Raiteri (Curtin University)
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <math.h>
-#include <stdlib.h>
 #include "improper_distharm.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "domain.h"
 #include "force.h"
-#include "update.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-YAFF/improper_distharm.h b/src/USER-YAFF/improper_distharm.h
index b8b9ae780e..0a8d34ac44 100644
--- a/src/USER-YAFF/improper_distharm.h
+++ b/src/USER-YAFF/improper_distharm.h
@@ -20,7 +20,6 @@ ImproperStyle(distharm,ImproperDistHarm)
 #ifndef LMP_IMPROPER_DISTHARM_H
 #define LMP_IMPROPER_DISTHARM_H
 
-#include <stdio.h>
 #include "improper.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-YAFF/improper_sqdistharm.cpp b/src/USER-YAFF/improper_sqdistharm.cpp
index ae702820cb..bcc0549f7e 100644
--- a/src/USER-YAFF/improper_sqdistharm.cpp
+++ b/src/USER-YAFF/improper_sqdistharm.cpp
@@ -16,16 +16,14 @@
    improper_distance code by Paolo Raiteri (Curtin University)
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <math.h>
-#include <stdlib.h>
 #include "improper_sqdistharm.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "domain.h"
 #include "force.h"
-#include "update.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-YAFF/improper_sqdistharm.h b/src/USER-YAFF/improper_sqdistharm.h
index 301b5066cb..3aceb01a03 100644
--- a/src/USER-YAFF/improper_sqdistharm.h
+++ b/src/USER-YAFF/improper_sqdistharm.h
@@ -20,7 +20,6 @@ ImproperStyle(sqdistharm,ImproperSQDistHarm)
 #ifndef LMP_IMPROPER_SQDISTHARM_H
 #define LMP_IMPROPER_SQDISTHARM_H
 
-#include <stdio.h>
 #include "improper.h"
 
 namespace LAMMPS_NS {
diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
index f37dcc3ed1..ab983a78bc 100644
--- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
+++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
@@ -15,17 +15,15 @@
    Contributing author: Steven Vandenbrande
 ------------------------------------------------------------------------- */
 
-#include <math.h>
-#include <stdio.h>
-#include <stdlib.h>
-#include <string.h>
 #include "pair_lj_switch3_coulgauss_long.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
index 931ed1d116..4175ef915d 100644
--- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
+++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
@@ -15,17 +15,15 @@
    Contributing author: Steven Vandenbrande
 ------------------------------------------------------------------------- */
 
-#include <math.h>
-#include <stdio.h>
-#include <stdlib.h>
-#include <string.h>
 #include "pair_mm3_switch3_coulgauss_long.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"

From 2fd327d05738ce6a87521f658256a81851947e88 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 9 Jul 2019 16:17:54 -0600
Subject: [PATCH 446/760] more robust version of atom exchange size

---
 src/BODY/body_nparticle.cpp          |  1 +
 src/BODY/body_rounded_polygon.cpp    |  1 +
 src/BODY/body_rounded_polyhedron.cpp |  1 +
 src/atom_vec.cpp                     |  2 ++
 src/atom_vec.h                       |  2 ++
 src/body.h                           |  2 ++
 src/comm.cpp                         | 40 ++++++++++++++++++++++++++--
 src/comm.h                           | 15 +++++++----
 src/comm_brick.cpp                   | 30 +++++++++------------
 src/comm_brick.h                     |  1 -
 src/comm_tiled.cpp                   | 30 +++++++++------------
 src/comm_tiled.h                     |  1 -
 src/fix.cpp                          |  2 ++
 src/fix.h                            |  2 ++
 src/fix_neigh_history.cpp            | 16 +++++------
 src/fix_store.cpp                    |  1 +
 16 files changed, 93 insertions(+), 54 deletions(-)

diff --git a/src/BODY/body_nparticle.cpp b/src/BODY/body_nparticle.cpp
index 10529ad3af..1a85531a31 100644
--- a/src/BODY/body_nparticle.cpp
+++ b/src/BODY/body_nparticle.cpp
@@ -44,6 +44,7 @@ BodyNparticle::BodyNparticle(LAMMPS *lmp, int narg, char **arg) :
 
   icp = new MyPoolChunk<int>(1,1);
   dcp = new MyPoolChunk<double>(3*nmin,3*nmax);
+  maxexchange = 1 + 3*nmax;        // icp max + dcp max
 
   memory->create(imflag,nmax,"body/nparticle:imflag");
   memory->create(imdata,nmax,4,"body/nparticle:imdata");
diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp
index d352c789d7..f4d9cede18 100644
--- a/src/BODY/body_rounded_polygon.cpp
+++ b/src/BODY/body_rounded_polygon.cpp
@@ -61,6 +61,7 @@ BodyRoundedPolygon::BodyRoundedPolygon(LAMMPS *lmp, int narg, char **arg) :
 
   icp = new MyPoolChunk<int>(1,1);
   dcp = new MyPoolChunk<double>(3*nmin+2*nmin+1+1,3*nmax+2*nmax+1+1);
+  maxexchange = 1 + 3*nmax+2*nmax+1+1;      // icp max + dcp max
 
   memory->create(imflag,nmax,"body/rounded/polygon:imflag");
   memory->create(imdata,nmax,7,"body/nparticle:imdata");
diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp
index 99a380a932..6d5824ecc5 100644
--- a/src/BODY/body_rounded_polyhedron.cpp
+++ b/src/BODY/body_rounded_polyhedron.cpp
@@ -61,6 +61,7 @@ BodyRoundedPolyhedron::BodyRoundedPolyhedron(LAMMPS *lmp, int narg, char **arg)
   icp = new MyPoolChunk<int>(1,3);
   dcp = new MyPoolChunk<double>(3*nmin+2+1+1,
                                 3*nmax+2*nmax+MAX_FACE_SIZE*nmax+1+1);
+  maxexchange = 3 + 3*nmax+2*nmax+MAX_FACE_SIZE*nmax+1+1;  // icp max + dcp max
 
   memory->create(imflag,2*nmax,"body/rounded/polyhedron:imflag");
   memory->create(imdata,2*nmax,7,"body/polyhedron:imdata");
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index d4bea15d0b..93433c6bea 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -34,6 +34,8 @@ AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp)
   mass_type = dipole_type = 0;
   forceclearflag = 0;
   size_data_bonus = 0;
+  maxexchange = 0;
+
   kokkosable = 0;
 
   nargcopy = 0;
diff --git a/src/atom_vec.h b/src/atom_vec.h
index 87fb35d9c7..e4e8014cd5 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -39,6 +39,8 @@ class AtomVec : protected Pointers {
   int size_data_vel;                   // number of values in Velocity line
   int size_data_bonus;                 // number of values in Bonus line
   int xcol_data;                       // column (1-N) where x is in Atom line
+  int maxexchange;                     // max size of exchanged atom
+                                       // only needs to be set if size > BUFEXTRA
 
   class Molecule **onemols;            // list of molecules for style template
   int nset;                            // # of molecules in list
diff --git a/src/body.h b/src/body.h
index 59001620f8..7da08733c5 100644
--- a/src/body.h
+++ b/src/body.h
@@ -28,6 +28,8 @@ class Body : protected Pointers {
   char *style;
   int size_forward;           // max extra values packed for comm
   int size_border;            // max extra values packed for border comm
+  int maxexchange;            // max size of exchanged atom
+
   AtomVecBody *avec;          // ptr to class that stores body bonus info
 
   Body(class LAMMPS *, int, char **);
diff --git a/src/comm.cpp b/src/comm.cpp
index 052de93793..0356f88be7 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -39,7 +39,7 @@
 
 using namespace LAMMPS_NS;
 
-#define BUFMIN 1000             // also in comm styles
+#define BUFEXTRA 1024
 
 enum{ONELEVEL,TWOLEVEL,NUMA,CUSTOM};
 enum{CART,CARTREORDER,XYZ};
@@ -65,7 +65,10 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
   outfile = NULL;
   recv_from_partition = send_to_partition = -1;
   otherflag = 0;
-  maxexchange_atom = maxexchange_fix = 0;
+
+  maxexchange = maxexchange_atom = maxexchange_fix = 0;
+  maxexchange_fix_dynamic = 0;
+  bufextra = BUFEXTRA;
 
   grid2proc = NULL;
   xsplit = ysplit = zsplit = NULL;
@@ -225,6 +228,39 @@ void Comm::init()
 
   if (force->newton == 0) maxreverse = 0;
   if (force->pair) maxreverse = MAX(maxreverse,force->pair->comm_reverse_off);
+
+  // maxexchange_atom = size of an exchanged atom, set by AtomVec
+  //   only needs to be set if size > BUFEXTRA
+  // maxexchange_fix_dynamic = 1 if any fix sets its maxexchange dynamically
+
+  maxexchange_atom = atom->avec->maxexchange;
+
+  int nfix = modify->nfix;
+  Fix **fix = modify->fix;
+
+  maxexchange_fix_dynamic = 0;
+  for (int i = 0; i < nfix; i++)
+    if (fix[i]->maxexchange_dynamic) maxexchange_fix_dynamic = 1;
+}
+
+/* ----------------------------------------------------------------------
+   set maxexchange based on AtomVec and fixes
+------------------------------------------------------------------------- */
+
+void Comm::init_exchange()
+{
+  int nfix = modify->nfix;
+  Fix **fix = modify->fix;
+
+  int onefix;
+  maxexchange_fix = 0;
+  for (int i = 0; i < nfix; i++) {
+    onefix = fix[i]->maxexchange;
+    maxexchange_fix = MAX(maxexchange_fix,onefix);
+  }
+
+  maxexchange = maxexchange_atom + maxexchange_fix;
+  bufextra = maxexchange + BUFEXTRA;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/comm.h b/src/comm.h
index 30360b1059..3367051e3c 100644
--- a/src/comm.h
+++ b/src/comm.h
@@ -38,9 +38,8 @@ class Comm : protected Pointers {
                                     // -1 if no recv or send
   int other_partition_style;        // 0 = recv layout dims must be multiple of
                                     //     my layout dims
-  int maxexchange_atom;             // max contribution to exchange from AtomVec
-  int maxexchange_fix;              // max contribution to exchange from Fixes
-  int nthreads;                     // OpenMP threads per MPI process
+
+  int nthreads;                // OpenMP threads per MPI process
 
   // public settings specific to layout = UNIFORM, NONUNIFORM
 
@@ -130,8 +129,13 @@ class Comm : protected Pointers {
   int size_reverse;                 // # of datums in reverse comm
   int size_border;                  // # of datums in forward border comm
 
-  int maxforward,maxreverse;        // max # of datums in forward/reverse comm
-  int maxexchange;                  // max # of datums/atom in exchange comm
+  int maxforward,maxreverse;    // max # of datums in forward/reverse comm
+  int maxexchange;              // max size of one exchanged atom
+  int maxexchange_atom;         // contribution to maxexchange from AtomVec
+  int maxexchange_fix;          // static contribution to maxexchange from Fixes
+  int maxexchange_fix_dynamic;  // 1 if a fix has a dynamic contribution
+  int bufextra;                 // augment size of send buf for an exchange atom
+
 
   int gridflag;                     // option for creating 3d grid
   int mapflag;                      // option for mapping procs to 3d grid
@@ -147,6 +151,7 @@ class Comm : protected Pointers {
   int coregrid[3];                  // 3d grid of cores within a node
   int user_coregrid[3];             // user request for cores in each dim
 
+  void init_exchange();
   int rendezvous_irregular(int, char *, int, int, int *,
                            int (*)(int, char *, int &, int *&, char *&, void *),
                            int, char *&, int, void *, int);
diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp
index 330551aaed..97114e5734 100644
--- a/src/comm_brick.cpp
+++ b/src/comm_brick.cpp
@@ -42,8 +42,7 @@
 using namespace LAMMPS_NS;
 
 #define BUFFACTOR 1.5
-#define BUFMIN 1000
-#define BUFEXTRA 1000
+#define BUFMIN 1024
 #define BIG 1.0e20
 
 /* ---------------------------------------------------------------------- */
@@ -110,14 +109,6 @@ void CommBrick::init_buffers()
   multilo = multihi = NULL;
   cutghostmulti = NULL;
 
-  // bufextra = max size of one exchanged atom
-  //          = allowed overflow of sendbuf in exchange()
-  // atomvec, fix reset these 2 maxexchange values if needed
-  // only necessary if their size > BUFEXTRA
-
-  maxexchange = maxexchange_atom + maxexchange_fix;
-  bufextra = maxexchange + BUFEXTRA;
-
   maxsend = BUFMIN;
   memory->create(buf_send,maxsend+bufextra,"comm:buf_send");
   maxrecv = BUFMIN;
@@ -141,6 +132,10 @@ void CommBrick::init()
 {
   Comm::init();
 
+  int bufextra_old = bufextra;
+  init_exchange();
+  if (bufextra > bufextra_old) grow_send(maxsend+bufextra,0);
+
   // memory for multi-style communication
 
   if (mode == Comm::MULTI && multilo == NULL) {
@@ -603,15 +598,14 @@ void CommBrick::exchange()
   atom->nghost = 0;
   atom->avec->clear_bonus();
 
-  // insure send buf is large enough for single atom
-  // bufextra = max size of one atom = allowed overflow of sendbuf
-  // fixes can change per-atom size requirement on-the-fly
+  // insure send buf has extra space for a single atom
+  // only need to reset if a fix can dynamically add to size of single atom
 
-  int bufextra_old = bufextra;
-  maxexchange = maxexchange_atom + maxexchange_fix;
-  bufextra = maxexchange + BUFEXTRA;
-  if (bufextra > bufextra_old)
-    grow_send(maxsend+bufextra,1);
+  if (maxexchange_fix_dynamic) {
+    int bufextra_old = bufextra;
+    init_exchange();
+    if (bufextra > bufextra_old) grow_send(maxsend+bufextra,0);
+  }
 
   // subbox bounds for orthogonal or triclinic
 
diff --git a/src/comm_brick.h b/src/comm_brick.h
index b3a3a7e094..05268da63e 100644
--- a/src/comm_brick.h
+++ b/src/comm_brick.h
@@ -74,7 +74,6 @@ class CommBrick : public Comm {
   double *buf_send;                 // send buffer for all comm
   double *buf_recv;                 // recv buffer for all comm
   int maxsend,maxrecv;              // current size of send/recv buffer
-  int bufextra;                     // extra space beyond maxsend in send buffer
   int smax,rmax;             // max size in atoms of single borders send/recv
 
   // NOTE: init_buffers is called from a constructor and must not be made virtual
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index d1d625445a..c9f1a63fbc 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -32,8 +32,7 @@ using namespace LAMMPS_NS;
 
 #define BUFFACTOR 1.5
 #define BUFFACTOR 1.5
-#define BUFMIN 1000
-#define BUFEXTRA 1000
+#define BUFMIN 1024
 #define EPSILON 1.0e-6
 
 #define DELTA_PROCS 16
@@ -80,14 +79,6 @@ CommTiled::~CommTiled()
 
 void CommTiled::init_buffers()
 {
-  // bufextra = max size of one exchanged atom
-  //          = allowed overflow of sendbuf in exchange()
-  // atomvec, fix reset these 2 maxexchange values if needed
-  // only necessary if their size > BUFEXTRA
-
-  maxexchange = maxexchange_atom + maxexchange_fix;
-  bufextra = maxexchange + BUFEXTRA;
-
   maxsend = BUFMIN;
   memory->create(buf_send,maxsend+bufextra,"comm:buf_send");
   maxrecv = BUFMIN;
@@ -108,6 +99,10 @@ void CommTiled::init()
 {
   Comm::init();
 
+  int bufextra_old = bufextra;
+  init_exchange();
+  if (bufextra > bufextra_old) grow_send(maxsend+bufextra,0);
+
   // temporary restrictions
 
   if (triclinic)
@@ -644,15 +639,14 @@ void CommTiled::exchange()
   atom->nghost = 0;
   atom->avec->clear_bonus();
 
-  // insure send buf is large enough for single atom
-  // bufextra = max size of one atom = allowed overflow of sendbuf
-  // fixes can change per-atom size requirement on-the-fly
+  // insure send buf has extra space for a single atom
+  // only need to reset if a fix can dynamically add to size of single atom
 
-  int bufextra_old = bufextra;
-  maxexchange = maxexchange_atom + maxexchange_fix;
-  bufextra = maxexchange + BUFEXTRA;
-  if (bufextra > bufextra_old)
-    memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
+  if (maxexchange_fix_dynamic) {
+    int bufextra_old = bufextra;
+    init_exchange();
+    if (bufextra > bufextra_old) grow_send(maxsend+bufextra,1);
+  }
 
   // domain properties used in exchange method and methods it calls
   // subbox bounds for orthogonal or triclinic
diff --git a/src/comm_tiled.h b/src/comm_tiled.h
index 13ecbc4b01..679be195aa 100644
--- a/src/comm_tiled.h
+++ b/src/comm_tiled.h
@@ -87,7 +87,6 @@ class CommTiled : public Comm {
   double *buf_send;             // send buffer for all comm
   double *buf_recv;             // recv buffer for all comm
   int maxsend,maxrecv;          // current size of send/recv buffer
-  int bufextra;                 // extra space beyond maxsend in send buffer
   int smaxone,rmaxone;          // max size in atoms of single borders send/recv
   int smaxall,rmaxall;          // max size in atoms of any borders send/recv
                                 //   for comm to all procs in one swap
diff --git a/src/fix.cpp b/src/fix.cpp
index 634bc2393d..2a94340842 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -78,6 +78,8 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) :
   enforce2d_flag = 0;
   respa_level_support = 0;
   respa_level = -1;
+  maxexchange = 0;
+  maxexchange_dynamic = 0;
 
   scalar_flag = vector_flag = array_flag = 0;
   peratom_flag = local_flag = 0;
diff --git a/src/fix.h b/src/fix.h
index 7eaff38bd3..f4bf7f9c01 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -56,6 +56,8 @@ class Fix : protected Pointers {
   int enforce2d_flag;            // 1 if has enforce2d method
   int respa_level_support;       // 1 if fix supports fix_modify respa
   int respa_level;               // which respa level to apply fix (1-Nrespa)
+  int maxexchange;               // max # of per-atom values for Comm::exchange()
+  int maxexchange_dynamic;       // 1 if fix sets maxexchange dynamically  
 
   int scalar_flag;               // 0/1 if compute_scalar() function exists
   int vector_flag;               // 0/1 if compute_vector() function exists
diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp
index 207c409596..7405b6d81f 100644
--- a/src/fix_neigh_history.cpp
+++ b/src/fix_neigh_history.cpp
@@ -42,6 +42,7 @@ FixNeighHistory::FixNeighHistory(LAMMPS *lmp, int narg, char **arg) :
 
   restart_peratom = 1;
   create_attribute = 1;
+  maxexchange_dynamic = 1;
 
   newton_pair = force->newton_pair;
 
@@ -296,11 +297,11 @@ void FixNeighHistory::pre_exchange_onesided()
   }
 
   // set maxpartner = max # of partners of any owned atom
-  // bump up comm->maxexchange_fix if necessary
+  // maxexchange = max # of values for any Comm::exchange() atom
 
   maxpartner = 0;
   for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
-  comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
+  maxexchange = (dnum+1)*maxpartner + 1;
 
   // zero npartner values from previous nlocal_neigh to current nlocal
 
@@ -424,11 +425,11 @@ void FixNeighHistory::pre_exchange_newton()
   comm->reverse_comm_fix_variable(this);
 
   // set maxpartner = max # of partners of any owned atom
-  // bump up comm->maxexchange_fix if necessary
+  // maxexchange = max # of values for any Comm::exchange() atom
 
   maxpartner = 0;
   for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
-  comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
+  maxexchange = (dnum+1)*maxpartner + 1;
 
   // zero npartner values from previous nlocal_neigh to current nlocal
 
@@ -531,11 +532,11 @@ void FixNeighHistory::pre_exchange_no_newton()
   }
 
   // set maxpartner = max # of partners of any owned atom
-  // bump up comm->maxexchange_fix if necessary
+  // maxexchange = max # of values for any Comm::exchange() atom
 
   maxpartner = 0;
   for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
-  comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
+  maxexchange = (dnum+1)*maxpartner + 1;
 
   // zero npartner values from previous nlocal_neigh to current nlocal
 
@@ -796,9 +797,6 @@ void FixNeighHistory::unpack_reverse_comm(int n, int *list, double *buf)
 
 int FixNeighHistory::pack_exchange(int i, double *buf)
 {
-  // NOTE: how do I know comm buf is big enough if extreme # of touching neighs
-  // Comm::BUFEXTRA may need to be increased
-
   int m = 0;
   buf[m++] = npartner[i];
   for (int n = 0; n < npartner[i]; n++) {
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index 9db65d0987..941132a837 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -106,6 +106,7 @@ vstore(NULL), astore(NULL), rbuf(NULL)
       for (int i = 0; i < nlocal; i++)
         for (int j = 0; j < nvalues; j++)
           astore[i][j] = 0.0;
+    maxexchange = nvalues;
   }
 }
 

From 5236497932c7b775480123d6e11516158796f035 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Tue, 9 Jul 2019 18:36:51 -0400
Subject: [PATCH 447/760] Changed 'bohr_per_atu_si' to
 'bohr_per_atu_electron_si'

---
 src/KIM/kim_units.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KIM/kim_units.cpp b/src/KIM/kim_units.cpp
index 40f4917601..45f9b81a35 100644
--- a/src/KIM/kim_units.cpp
+++ b/src/KIM/kim_units.cpp
@@ -175,7 +175,7 @@ double const nanometer_per_nanosecond_si =
              nanometer_si/nanosecond_si;      // [m/s] nanometer/nanosecond
 double const centimeter_per_second_si =
              centimeter_si;                  // [m/s] centimeter/second
-double const bohr_per_atu_si =
+double const bohr_per_atu_electron_si =
              bohr_si/atu_electron_si;        // [m/s] bohr/atu
 
 /*----------------------
@@ -803,7 +803,7 @@ double get_velocity_conversion_factor(units from_unit_enum, units to_unit_enum)
   conv[meter_per_second][angstrom_per_femtosecond]             = 1.0/angstrom_per_femtosecond_si;
   conv[meter_per_second][angstrom_per_picosecond]              = 1.0/angstrom_per_picosecond_si;
   conv[meter_per_second][centimeter_per_second]                = 1.0/centimeter_per_second_si;
-  conv[meter_per_second][bohr_per_atu]                         = 1.0/bohr_per_atu_si;
+  conv[meter_per_second][bohr_per_atu]                         = 1.0/bohr_per_atu_electron_si;
   conv[meter_per_second][micrometer_per_microsecond]           = 1.0/micrometer_per_microsecond_si;
   conv[meter_per_second][nanometer_per_nanosecond]             = 1.0/nanometer_per_nanosecond_si;
 

From 39315268e885fba886a0ff30eccc619ffaa64c5f Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 9 Jul 2019 16:53:19 -0600
Subject: [PATCH 448/760] new versions of jacobi() method

---
 src/math_extra.cpp | 227 +++++++++++++++++++++++++++++++++------------
 src/math_extra.h   |   9 +-
 2 files changed, 174 insertions(+), 62 deletions(-)

diff --git a/src/math_extra.cpp b/src/math_extra.cpp
index f7e5bb646b..e72b3d3997 100644
--- a/src/math_extra.cpp
+++ b/src/math_extra.cpp
@@ -13,6 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Mike Brown (SNL)
+                        Arno Mayrhofer (DCS Computing), jacobi() functions
 ------------------------------------------------------------------------- */
 
 #include <cstdio>
@@ -95,83 +96,189 @@ int mldivide3(const double m[3][3], const double *v, double *ans)
 /* ----------------------------------------------------------------------
    compute evalues and evectors of 3x3 real symmetric matrix
    based on Jacobi rotations
-   adapted from Numerical Recipes jacobi() function
+   two variants for passing in matrix
+
+   procedure jacobi(S ∈ Rn×n; out e ∈ Rn; out E ∈ Rn×n)
+     var
+       i, k, l, m, state ∈ N
+       s, c, t, p, y, d, r ∈ R
+       ind ∈ Nn
+       changed ∈ Ln
+     ! init e, E, and arrays ind, changed
+     E := I; state := n
+     for k := 1 to n do indk := maxind(k); ek := Skk; changedk := true endfor
+     while state≠0 do ! next rotation
+       m := 1 ! find index (k,l) of pivot p
+       for k := 2 to n−1 do
+         if │Sk indk│ > │Sm indm│ then m := k endif
+       endfor
+       k := m; l := indm; p := Skl
+       ! calculate c = cos φ, s = sin φ
+       y := (el−ek)/2; d := │y│+√(p2+y2)
+       r := √(p2+d2); c := d/r; s := p/r; t := p2/d
+       if y<0 then s := −s; t := −t endif
+       Skl := 0.0; update(k,−t); update(l,t)
+       ! rotate rows and columns k and l
+       for i := 1 to k−1 do rotate(i,k,i,l) endfor
+       for i := k+1 to l−1 do rotate(k,i,i,l) endfor
+       for i := l+1 to n do rotate(k,i,l,i) endfor
+       ! rotate eigenvectors
+       for i := 1 to n do
+         ┌   ┐    ┌     ┐┌   ┐
+         │Eik│    │c  −s││Eik│
+         │   │ := │     ││   │
+         │Eil│    │s   c││Eil│
+         └   ┘    └     ┘└   ┘
+       endfor
+       ! rows k, l have changed, update rows indk, indl
+       indk := maxind(k); indl := maxind(l)
+     loop
+   endproc
 ------------------------------------------------------------------------- */
 
 int jacobi(double matrix[3][3], double *evalues, double evectors[3][3])
 {
-  int i,j,k;
-  double tresh,theta,tau,t,sm,s,h,g,c,b[3],z[3];
+  evectors[0][0] = 1.0; evectors[0][1] = 0.0; evectors[0][2] = 0.0;
+  evectors[1][0] = 0.0; evectors[1][1] = 1.0; evectors[1][2] = 0.0;
+  evectors[2][0] = 0.0; evectors[2][1] = 0.0; evectors[2][2] = 1.0;
+  evalues[0] = 0.0; evalues[1] = 0.0; evalues[2] = 0.0;
+  double threshold = 0.0;
 
-  for (i = 0; i < 3; i++) {
-    for (j = 0; j < 3; j++) evectors[i][j] = 0.0;
-    evectors[i][i] = 1.0;
-  }
-  for (i = 0; i < 3; i++) {
-    b[i] = evalues[i] = matrix[i][i];
-    z[i] = 0.0;
-  }
+  for (int i = 0; i < 3; i++)
+    for (int j = i; j < 3; j++)
+      threshold += fabs(matrix[i][j]);
 
-  for (int iter = 1; iter <= MAXJACOBI; iter++) {
-    sm = 0.0;
-    for (i = 0; i < 2; i++)
-      for (j = i+1; j < 3; j++)
-        sm += fabs(matrix[i][j]);
-    if (sm == 0.0) return 0;
+  if (threshold < 1.0e-200) return 0;
+  threshold *= 1.0e-12;
+  int state = 2;
+  bool changed[3] = {true, true, true};
 
-    if (iter < 4) tresh = 0.2*sm/(3*3);
-    else tresh = 0.0;
-
-    for (i = 0; i < 2; i++) {
-      for (j = i+1; j < 3; j++) {
-        g = 100.0*fabs(matrix[i][j]);
-        if (iter > 4 && fabs(evalues[i])+g == fabs(evalues[i])
-            && fabs(evalues[j])+g == fabs(evalues[j]))
-          matrix[i][j] = 0.0;
-        else if (fabs(matrix[i][j]) > tresh) {
-          h = evalues[j]-evalues[i];
-          if (fabs(h)+g == fabs(h)) t = (matrix[i][j])/h;
-          else {
-            theta = 0.5*h/(matrix[i][j]);
-            t = 1.0/(fabs(theta)+sqrt(1.0+theta*theta));
-            if (theta < 0.0) t = -t;
-          }
-          c = 1.0/sqrt(1.0+t*t);
-          s = t*c;
-          tau = s/(1.0+c);
-          h = t*matrix[i][j];
-          z[i] -= h;
-          z[j] += h;
-          evalues[i] -= h;
-          evalues[j] += h;
-          matrix[i][j] = 0.0;
-          for (k = 0; k < i; k++) rotate(matrix,k,i,k,j,s,tau);
-          for (k = i+1; k < j; k++) rotate(matrix,i,k,k,j,s,tau);
-          for (k = j+1; k < 3; k++) rotate(matrix,i,k,j,k,s,tau);
-          for (k = 0; k < 3; k++) rotate(evectors,k,i,k,j,s,tau);
+  int iteration = 0;
+  while (state > 0 && iteration < MAXJACOBI) {
+    for (int k = 0; k < 2; k++) {
+      for (int l = k+1; l < 3; l++) {
+        const double p = matrix[k][l];
+        const double y = (matrix[l][l]-matrix[k][k])*0.5;
+        const double d = fabs(y)+sqrt(p*p + y*y);
+        const double r = sqrt(p*p + d*d);
+        const double c = r > threshold ? d/r : 1.0;
+        double s = r > threshold ? p/r : 0.0;
+        double t = d > threshold ? p*p/d : 0.0;
+        if (y < 0.0) {
+          s *= -1.0;
+          t *= -1.0;
         }
+        matrix[k][l] = 0.0;
+        update_eigenvalue(matrix[k][k], changed[k], state, -t, threshold);
+        update_eigenvalue(matrix[l][l], changed[l], state,  t, threshold);
+        for (int i = 0; i < k; i++)
+          rotate(matrix[i][k], matrix[i][l],c,s);
+        for (int i = k+1; i < l; i++)
+          rotate(matrix[k][i], matrix[i][l],c,s);
+        for (int i = l+1; i < 3; i++)
+          rotate(matrix[k][i], matrix[l][i],c,s);
+        for (int i = 0; i < 3; i++)
+          rotate(evectors[i][k], evectors[i][l],c,s);
       }
     }
-
-    for (i = 0; i < 3; i++) {
-      evalues[i] = b[i] += z[i];
-      z[i] = 0.0;
-    }
+    iteration++;
   }
-  return 1;
+
+  for (int i = 0; i < 3; i++)
+    evalues[i] = matrix[i][i];
+
+  if (iteration == MAXJACOBI) return 1;
+  return 0;
+}
+
+int jacobi(double **matrix, double *evalues, double **evectors)
+{
+  evectors[0][0] = 1.0; evectors[0][1] = 0.0; evectors[0][2] = 0.0;
+  evectors[1][0] = 0.0; evectors[1][1] = 1.0; evectors[1][2] = 0.0;
+  evectors[2][0] = 0.0; evectors[2][1] = 0.0; evectors[2][2] = 1.0;
+  evalues[0] = 0.0; evalues[1] = 0.0; evalues[2] = 0.0;
+  double threshold = 0.0;
+
+  for (int i = 0; i < 3; i++)
+    for (int j = i; j < 3; j++)
+      threshold += fabs(matrix[i][j]);
+
+  if (threshold < 1.0e-200) return 0;
+  threshold *= 1.0e-12;
+  int state = 2;
+  bool changed[3] = {true, true, true};
+
+  int iteration = 0;
+  while (state > 0 && iteration < MAXJACOBI) {
+    for (int k = 0; k < 2; k++) {
+      for (int l = k+1; l < 3; l++) {
+        const double p = matrix[k][l];
+        const double y = (matrix[l][l]-matrix[k][k])*0.5;
+        const double d = fabs(y)+sqrt(p*p + y*y);
+        const double r = sqrt(p*p + d*d);
+        const double c = r > threshold ? d/r : 1.0;
+        double s = r > threshold ? p/r : 0.0;
+        double t = d > threshold ? p*p/d : 0.0;
+        if (y < 0.0) {
+          s *= -1.0;
+          t *= -1.0;
+        }
+        matrix[k][l] = 0.0;
+        update_eigenvalue(matrix[k][k], changed[k], state, -t, threshold);
+        update_eigenvalue(matrix[l][l], changed[l], state,  t, threshold);
+        for (int i = 0; i < k; i++)
+          rotate(matrix[i][k], matrix[i][l],c,s);
+        for (int i = k+1; i < l; i++)
+          rotate(matrix[k][i], matrix[i][l],c,s);
+        for (int i = l+1; i < 3; i++)
+          rotate(matrix[k][i], matrix[l][i],c,s);
+        for (int i = 0; i < 3; i++)
+          rotate(evectors[i][k], evectors[i][l],c,s);
+      }
+    }
+    iteration++;
+  }
+
+  for (int i = 0; i < 3; i++)
+    evalues[i] = matrix[i][i];
+
+  if (iteration == MAXJACOBI) return 1;
+  return 0;
 }
 
 /* ----------------------------------------------------------------------
-   perform a single Jacobi rotation
+   perform a single Jacobi rotation of Sij, Skl
+    ┌   ┐    ┌     ┐┌   ┐
+    │Skl│    │c  −s││Skl│
+    │   │ := │     ││   │
+    │Sij│    │s   c││Sij│
+    └   ┘    └     ┘└   ┘
 ------------------------------------------------------------------------- */
 
-void rotate(double matrix[3][3], int i, int j, int k, int l,
-            double s, double tau)
+void rotate(double &matrix_kl, double &matrix_ij, 
+            const double c, const double s)
 {
-  double g = matrix[i][j];
-  double h = matrix[k][l];
-  matrix[i][j] = g-s*(h+g*tau);
-  matrix[k][l] = h+s*(g-h*tau);
+  const double tmp_kl = matrix_kl;
+  matrix_kl = c*matrix_kl - s*matrix_ij;
+  matrix_ij = s*tmp_kl    + c*matrix_ij;
+}
+
+/* ----------------------------------------------------------------------
+   update eigenvalue and its status
+------------------------------------------------------------------------- */
+
+void update_eigenvalue(double &eigenvalue, bool &changed, int &state, 
+                       const double t, const double threshold)
+{
+  eigenvalue += t;
+
+  if (changed && fabs(t) < threshold) {
+    changed = false;
+    state--;
+  } else if (!changed && fabs(t) > threshold) {
+    changed = true;
+    state++;
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/math_extra.h b/src/math_extra.h
index 85f57224cf..2befc7ee97 100644
--- a/src/math_extra.h
+++ b/src/math_extra.h
@@ -77,9 +77,14 @@ namespace MathExtra {
 
   void write3(const double mat[3][3]);
   int mldivide3(const double mat[3][3], const double *vec, double *ans);
+
   int jacobi(double matrix[3][3], double *evalues, double evectors[3][3]);
-  void rotate(double matrix[3][3], int i, int j, int k, int l,
-              double s, double tau);
+  int jacobi(double **matrix, double *evalues, double **evectors);
+  void rotate(double &matrix_kl, double &matrix_ij, 
+              const double c, const double s);
+  void update_eigenvalue(double &eigenvalue, bool &changed, int &state, 
+                         const double t, const double threshold);
+
   void richardson(double *q, double *m, double *w, double *moments, double dtq);
   void no_squish_rotate(int k, double *p, double *q, double *inertia,
                         double dt);

From d6ed4ee1b12489d126ca35d0005c59c1baf9a93c Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 9 Jul 2019 17:34:54 -0600
Subject: [PATCH 449/760] add missing term to per-atom stress

---
 src/MANYBODY/pair_bop.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index ac157e071c..39f48cd05e 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -3740,6 +3740,9 @@ double PairBOP::sigmaBo(int itmp, int jtmp)
           if(sigma_f[iij]==0.5&&sigma_k[iij]==0.0) {
             sigB=dsigB1;
             pp1=2.0*betaS_ij;
+            xtmp[0]=x[bt_j][0]-x[bt_i][0];
+            xtmp[1]=x[bt_j][1]-x[bt_i][1];
+            xtmp[2]=x[bt_j][2]-x[bt_i][2];
             for(pp=0;pp<3;pp++) {
               bt_sg[m].dSigB[pp]=dsigB2*bt_sg[m].dSigB1[pp];
             }

From 93748a18ae4fd370e43244fed4c5e3b07eae4e4f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 10 Jul 2019 00:22:03 -0400
Subject: [PATCH 450/760] further clean up of AtomVec classes after merging PR
 #1552 to master

---
 src/DIPOLE/atom_vec_dipole.cpp           | 2 --
 src/KOKKOS/atom_vec_angle_kokkos.cpp     | 2 --
 src/KOKKOS/atom_vec_atomic_kokkos.cpp    | 2 --
 src/KOKKOS/atom_vec_bond_kokkos.cpp      | 2 --
 src/KOKKOS/atom_vec_charge_kokkos.cpp    | 2 --
 src/KOKKOS/atom_vec_dpd_kokkos.cpp       | 2 --
 src/KOKKOS/atom_vec_full_kokkos.cpp      | 2 --
 src/KOKKOS/atom_vec_hybrid_kokkos.cpp    | 2 --
 src/KOKKOS/atom_vec_molecular_kokkos.cpp | 2 --
 src/KOKKOS/atom_vec_sphere_kokkos.cpp    | 2 --
 src/MOLECULE/atom_vec_angle.cpp          | 2 --
 src/MOLECULE/atom_vec_bond.cpp           | 2 --
 src/MOLECULE/atom_vec_full.cpp           | 2 --
 src/MOLECULE/atom_vec_molecular.cpp      | 2 --
 src/MOLECULE/atom_vec_template.cpp       | 2 --
 src/PERI/atom_vec_peri.cpp               | 2 --
 src/SPIN/atom_vec_spin.cpp               | 2 --
 src/USER-AWPMD/atom_vec_wavepacket.cpp   | 2 --
 src/USER-DPD/atom_vec_dpd.cpp            | 2 --
 src/USER-EFF/atom_vec_electron.cpp       | 3 +--
 src/USER-MESO/atom_vec_edpd.cpp          | 4 +---
 src/USER-MESO/atom_vec_mdpd.cpp          | 4 +---
 src/USER-MESO/atom_vec_tdpd.cpp          | 8 +++-----
 src/USER-SMD/atom_vec_smd.cpp            | 6 ++----
 src/USER-SPH/atom_vec_meso.cpp           | 4 +---
 src/atom_vec.cpp                         | 1 -
 src/atom_vec_atomic.cpp                  | 2 --
 src/atom_vec_body.cpp                    | 1 -
 src/atom_vec_charge.cpp                  | 2 --
 src/atom_vec_ellipsoid.cpp               | 1 -
 src/atom_vec_hybrid.cpp                  | 2 --
 src/atom_vec_line.cpp                    | 1 -
 src/atom_vec_sphere.cpp                  | 1 -
 src/atom_vec_tri.cpp                     | 1 -
 34 files changed, 9 insertions(+), 70 deletions(-)

diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp
index 945732f74b..a3ff3fd0f5 100644
--- a/src/DIPOLE/atom_vec_dipole.cpp
+++ b/src/DIPOLE/atom_vec_dipole.cpp
@@ -13,11 +13,9 @@
 
 #include "atom_vec_dipole.h"
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index b8f5634fa0..736e1c1fca 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_angle_kokkos.h"
-#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index f65f34419a..4fec5740d6 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_atomic_kokkos.h"
-#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index c36b084637..74c05a506c 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_bond_kokkos.h"
-#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 631c4b237c..3f26b1e9ea 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_charge_kokkos.h"
-#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index e7123037ca..4162b71374 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_dpd_kokkos.h"
-#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index 4b6e413b64..1fdbcbec8c 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_full_kokkos.h"
-#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
index 630648b3a6..318e79d955 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_hybrid_kokkos.h"
-#include <cstdlib>
 #include <cstring>
 #include "atom_kokkos.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory_kokkos.h"
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index 8790f0bdbc..f3b4ae98ca 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -12,13 +12,11 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_molecular_kokkos.h"
-#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm_kokkos.h"
 #include "domain.h"
 #include "modify.h"
 #include "fix.h"
-#include "force.h"
 #include "atom_masks.h"
 #include "memory_kokkos.h"
 #include "error.h"
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index 0f69cc9c5a..d93b98a4b0 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -13,14 +13,12 @@
 
 #include "atom_vec_sphere_kokkos.h"
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 #include "comm_kokkos.h"
 #include "domain.h"
 #include "modify.h"
-#include "force.h"
 #include "fix.h"
 #include "fix_adapt.h"
 #include "math_const.h"
diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp
index c8053266ca..b6f5a013cb 100644
--- a/src/MOLECULE/atom_vec_angle.cpp
+++ b/src/MOLECULE/atom_vec_angle.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_angle.h"
-#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp
index 0d267d10cc..b9d4177b4f 100644
--- a/src/MOLECULE/atom_vec_bond.cpp
+++ b/src/MOLECULE/atom_vec_bond.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_bond.h"
-#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp
index 167edde18f..e71e23a661 100644
--- a/src/MOLECULE/atom_vec_full.cpp
+++ b/src/MOLECULE/atom_vec_full.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_full.h"
-#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp
index 5ccf5529b4..1bafb6dc43 100644
--- a/src/MOLECULE/atom_vec_molecular.cpp
+++ b/src/MOLECULE/atom_vec_molecular.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_molecular.h"
-#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp
index ae31870fd0..27c6ab4183 100644
--- a/src/MOLECULE/atom_vec_template.cpp
+++ b/src/MOLECULE/atom_vec_template.cpp
@@ -12,10 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_template.h"
-#include <cstdlib>
 #include "atom.h"
 #include "molecule.h"
-#include "force.h"
 #include "comm.h"
 #include "domain.h"
 #include "modify.h"
diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp
index 0829dfb1c0..47b88995b8 100644
--- a/src/PERI/atom_vec_peri.cpp
+++ b/src/PERI/atom_vec_peri.cpp
@@ -17,12 +17,10 @@
 
 #include "atom_vec_peri.h"
 #include <cfloat>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "citeme.h"
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index 345a2d6c04..f5560b6ee9 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -25,14 +25,12 @@
 
 #include "atom_vec_spin.h"
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
-#include "force.h"
 #include "memory.h"
 #include "modify.h"
 #include "utils.h"
diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp
index bafd172254..c12798688e 100644
--- a/src/USER-AWPMD/atom_vec_wavepacket.cpp
+++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp
@@ -17,13 +17,11 @@
 
 #include "atom_vec_wavepacket.h"
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
 #include "modify.h"
-#include "force.h"
 #include "fix.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp
index 2aef55ff9f..bf11840d1e 100644
--- a/src/USER-DPD/atom_vec_dpd.cpp
+++ b/src/USER-DPD/atom_vec_dpd.cpp
@@ -15,12 +15,10 @@
    Contributing author: James Larentzos (U.S. Army Research Laboratory)
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
 #include "atom_vec_dpd.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp
index cca71545f4..707a75c7c1 100644
--- a/src/USER-EFF/atom_vec_electron.cpp
+++ b/src/USER-EFF/atom_vec_electron.cpp
@@ -15,9 +15,8 @@
    Contributing author: Andres Jaramillo-Botero (Caltech)
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
-#include <cstring>
 #include "atom_vec_electron.h"
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp
index ff8515abc6..dccc8b9efa 100644
--- a/src/USER-MESO/atom_vec_edpd.cpp
+++ b/src/USER-MESO/atom_vec_edpd.cpp
@@ -10,13 +10,11 @@
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
-#include <cstring>
-#include <cstdlib>
 #include "atom_vec_edpd.h"
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "update.h"
diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp
index 965891a283..0aa6aedcee 100644
--- a/src/USER-MESO/atom_vec_mdpd.cpp
+++ b/src/USER-MESO/atom_vec_mdpd.cpp
@@ -11,13 +11,11 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdlib>
 #include "atom_vec_mdpd.h"
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "update.h"
diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp
index f19758f884..278baa2024 100644
--- a/src/USER-MESO/atom_vec_tdpd.cpp
+++ b/src/USER-MESO/atom_vec_tdpd.cpp
@@ -11,12 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdlib>
 #include "atom_vec_tdpd.h"
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
-#include "force.h"
 #include "domain.h"
 #include "modify.h"
 #include "fix.h"
@@ -65,7 +63,7 @@ void AtomVecTDPD::process_args(int narg, char **arg)
 {
   if (narg < 1) error->all(FLERR,"Invalid atom_style tdpd command");
 
-  atom->cc_species = force->inumeric(FLERR,arg[0]);
+  atom->cc_species = utils::inumeric(FLERR,arg[0],false,lmp);
   cc_species = atom->cc_species;
 
   // reset sizes that depend on cc_species
@@ -801,7 +799,7 @@ void AtomVecTDPD::data_atom(double *coord, imageint imagetmp, char **values)
   x[nlocal][2] = coord[2];
 
   for(int k = 0; k < cc_species; k++)
-    cc[nlocal][k] = atof( values[5+k] );
+    cc[nlocal][k] = utils::numeric(FLERR,values[5+k],true,lmp);
 
   image[nlocal] = imagetmp;
 
diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp
index 278652bf43..5cc411a832 100644
--- a/src/USER-SMD/atom_vec_smd.cpp
+++ b/src/USER-SMD/atom_vec_smd.cpp
@@ -22,15 +22,13 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
 #include "atom_vec_smd.h"
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
 #include "modify.h"
-#include "force.h"
 #include "fix.h"
 #include "fix_adapt.h"
 #include "math_const.h"
diff --git a/src/USER-SPH/atom_vec_meso.cpp b/src/USER-SPH/atom_vec_meso.cpp
index 0960141ae2..59e6638f16 100644
--- a/src/USER-SPH/atom_vec_meso.cpp
+++ b/src/USER-SPH/atom_vec_meso.cpp
@@ -11,13 +11,11 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdlib>
 #include "atom_vec_meso.h"
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index 146a503221..1ea085b869 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -13,7 +13,6 @@
 
 #include "atom_vec.h"
 #include <cstring>
-#include <cstdlib>
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp
index f1583ab8cc..3cf037f182 100644
--- a/src/atom_vec_atomic.cpp
+++ b/src/atom_vec_atomic.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_atomic.h"
-#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index 622b698bd9..53ed708c4e 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_body.h"
-#include <cstdlib>
 #include <cstring>
 #include <string>
 #include "my_pool_chunk.h"
diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp
index da863f0949..923d892acd 100644
--- a/src/atom_vec_charge.cpp
+++ b/src/atom_vec_charge.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_charge.h"
-#include <cstdlib>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index 44cd818c9d..586e6a80ff 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -16,7 +16,6 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_ellipsoid.h"
-#include <cstdlib>
 #include <cstring>
 #include "math_extra.h"
 #include "atom.h"
diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp
index 25c85b2e3d..9ad07b9032 100644
--- a/src/atom_vec_hybrid.cpp
+++ b/src/atom_vec_hybrid.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_hybrid.h"
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "domain.h"
-#include "force.h"
 #include "modify.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index f9feb9b046..30736c02c9 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -13,7 +13,6 @@
 
 #include "atom_vec_line.h"
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp
index 1defcf8d01..9d52d005ba 100644
--- a/src/atom_vec_sphere.cpp
+++ b/src/atom_vec_sphere.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_sphere.h"
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index 8835255591..640e0fcb34 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -13,7 +13,6 @@
 
 #include "atom_vec_tri.h"
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "math_extra.h"
 #include "atom.h"

From 054ff97a5168830fbc6cda3fedcb1ad1f4bdf0aa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 10 Jul 2019 00:27:31 -0400
Subject: [PATCH 451/760] replace ATOTAGINT() calls with utils::tnumeric() in
 AtomVec classes

---
 src/DIPOLE/atom_vec_dipole.cpp         | 2 +-
 src/KOKKOS/atom_vec_dpd_kokkos.cpp     | 2 +-
 src/KOKKOS/atom_vec_hybrid_kokkos.cpp  | 2 +-
 src/KOKKOS/atom_vec_sphere_kokkos.cpp  | 2 +-
 src/MOLECULE/atom_vec_angle.cpp        | 6 +++---
 src/MOLECULE/atom_vec_bond.cpp         | 6 +++---
 src/MOLECULE/atom_vec_full.cpp         | 6 +++---
 src/MOLECULE/atom_vec_molecular.cpp    | 6 +++---
 src/MOLECULE/atom_vec_template.cpp     | 6 +++---
 src/PERI/atom_vec_peri.cpp             | 2 +-
 src/SPIN/atom_vec_spin.cpp             | 2 +-
 src/USER-AWPMD/atom_vec_wavepacket.cpp | 2 +-
 src/USER-DPD/atom_vec_dpd.cpp          | 2 +-
 src/USER-EFF/atom_vec_electron.cpp     | 2 +-
 src/USER-MESO/atom_vec_edpd.cpp        | 2 +-
 src/USER-MESO/atom_vec_mdpd.cpp        | 2 +-
 src/USER-MESO/atom_vec_tdpd.cpp        | 2 +-
 src/USER-SMD/atom_vec_smd.cpp          | 4 ++--
 src/USER-SPH/atom_vec_meso.cpp         | 2 +-
 src/atom_vec_atomic.cpp                | 2 +-
 src/atom_vec_body.cpp                  | 2 +-
 src/atom_vec_charge.cpp                | 2 +-
 src/atom_vec_ellipsoid.cpp             | 2 +-
 src/atom_vec_hybrid.cpp                | 2 +-
 src/atom_vec_line.cpp                  | 6 +++---
 src/atom_vec_sphere.cpp                | 2 +-
 src/atom_vec_tri.cpp                   | 6 +++---
 27 files changed, 42 insertions(+), 42 deletions(-)

diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp
index 47fff1d4c5..a6f454dc98 100644
--- a/src/DIPOLE/atom_vec_dipole.cpp
+++ b/src/DIPOLE/atom_vec_dipole.cpp
@@ -781,7 +781,7 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index 93ca976892..317914e4f8 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -1724,7 +1724,7 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp,
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  h_tag[nlocal] = ATOTAGINT(values[0]);
+  h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
index 54dd89bfb3..c4dd90ce05 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
@@ -976,7 +976,7 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  h_tag[nlocal] = ATOTAGINT(values[0]);
+  h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom h_type in Atoms section of data file");
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index bc72bcbf5e..3b64ceeb42 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -2549,7 +2549,7 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp
index 87220bfad6..bdafdae148 100644
--- a/src/MOLECULE/atom_vec_angle.cpp
+++ b/src/MOLECULE/atom_vec_angle.cpp
@@ -793,8 +793,8 @@ void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
-  molecule[nlocal] = ATOTAGINT(values[1]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
+  molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
@@ -822,7 +822,7 @@ void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecAngle::data_atom_hybrid(int nlocal, char **values)
 {
-  molecule[nlocal] = ATOTAGINT(values[0]);
+  molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
 
   num_bond[nlocal] = 0;
   num_angle[nlocal] = 0;
diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp
index 6f0c63529b..275c424941 100644
--- a/src/MOLECULE/atom_vec_bond.cpp
+++ b/src/MOLECULE/atom_vec_bond.cpp
@@ -739,8 +739,8 @@ void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
-  molecule[nlocal] = ATOTAGINT(values[1]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
+  molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
@@ -767,7 +767,7 @@ void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecBond::data_atom_hybrid(int nlocal, char **values)
 {
-  molecule[nlocal] = ATOTAGINT(values[0]);
+  molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
 
   num_bond[nlocal] = 0;
 
diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp
index 0cb95254e3..036324cb2c 100644
--- a/src/MOLECULE/atom_vec_full.cpp
+++ b/src/MOLECULE/atom_vec_full.cpp
@@ -942,8 +942,8 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
-  molecule[nlocal] = ATOTAGINT(values[1]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
+  molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
@@ -975,7 +975,7 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecFull::data_atom_hybrid(int nlocal, char **values)
 {
-  molecule[nlocal] = ATOTAGINT(values[0]);
+  molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   q[nlocal] = utils::numeric(FLERR,values[1],true,lmp);
 
   num_bond[nlocal] = 0;
diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp
index 28766fa67d..49606f0a69 100644
--- a/src/MOLECULE/atom_vec_molecular.cpp
+++ b/src/MOLECULE/atom_vec_molecular.cpp
@@ -926,8 +926,8 @@ void AtomVecMolecular::data_atom(double *coord, imageint imagetmp,
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
-  molecule[nlocal] = ATOTAGINT(values[1]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
+  molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
@@ -957,7 +957,7 @@ void AtomVecMolecular::data_atom(double *coord, imageint imagetmp,
 
 int AtomVecMolecular::data_atom_hybrid(int nlocal, char **values)
 {
-  molecule[nlocal] = ATOTAGINT(values[0]);
+  molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
 
   num_bond[nlocal] = 0;
   num_angle[nlocal] = 0;
diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp
index f7cf5f96db..14e7736b50 100644
--- a/src/MOLECULE/atom_vec_template.cpp
+++ b/src/MOLECULE/atom_vec_template.cpp
@@ -742,11 +742,11 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   if (tag[nlocal] <= 0)
     error->one(FLERR,"Invalid atom ID in Atoms section of data file");
 
-  molecule[nlocal] = ATOTAGINT(values[1]);
+  molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp);
   molindex[nlocal] = utils::inumeric(FLERR,values[2],true,lmp) - 1;
   molatom[nlocal] = utils::inumeric(FLERR,values[3],true,lmp) - 1;
 
@@ -781,7 +781,7 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecTemplate::data_atom_hybrid(int nlocal, char **values)
 {
-  molecule[nlocal] = ATOTAGINT(values[0]);
+  molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   molindex[nlocal] = utils::inumeric(FLERR,values[1],true,lmp) - 1;
   molatom[nlocal] = utils::inumeric(FLERR,values[2],true,lmp) - 1;
   return 3;
diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp
index 25a0b8a933..64ce323a3f 100644
--- a/src/PERI/atom_vec_peri.cpp
+++ b/src/PERI/atom_vec_peri.cpp
@@ -793,7 +793,7 @@ void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index 63c55759be..5b4173509f 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -813,7 +813,7 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp
index 0edaf7ac02..bffe49e6c5 100644
--- a/src/USER-AWPMD/atom_vec_wavepacket.cpp
+++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp
@@ -916,7 +916,7 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp,
 
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp
index 2aef55ff9f..de673caec0 100644
--- a/src/USER-DPD/atom_vec_dpd.cpp
+++ b/src/USER-DPD/atom_vec_dpd.cpp
@@ -815,7 +815,7 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp
index e62519d223..cf4555f02e 100644
--- a/src/USER-EFF/atom_vec_electron.cpp
+++ b/src/USER-EFF/atom_vec_electron.cpp
@@ -799,7 +799,7 @@ void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values)
 
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp
index ff8515abc6..eee8ae25b0 100644
--- a/src/USER-MESO/atom_vec_edpd.cpp
+++ b/src/USER-MESO/atom_vec_edpd.cpp
@@ -760,7 +760,7 @@ void AtomVecEDPD::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp
index 965891a283..fd3c01f0c6 100644
--- a/src/USER-MESO/atom_vec_mdpd.cpp
+++ b/src/USER-MESO/atom_vec_mdpd.cpp
@@ -799,7 +799,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp
index def0a8ad7b..f91731f8ac 100644
--- a/src/USER-MESO/atom_vec_tdpd.cpp
+++ b/src/USER-MESO/atom_vec_tdpd.cpp
@@ -792,7 +792,7 @@ void AtomVecTDPD::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp
index 278652bf43..9c634be091 100644
--- a/src/USER-SMD/atom_vec_smd.cpp
+++ b/src/USER-SMD/atom_vec_smd.cpp
@@ -1028,13 +1028,13 @@ void AtomVecSMD::data_atom(double *coord, imageint imagetmp, char **values) {
         if (nlocal == nmax)
                 grow(0);
 
-        tag[nlocal] = ATOTAGINT(values[0]);
+        tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
 
         type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
         if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
                 error->one(FLERR, "Invalid atom type in Atoms section of data file");
 
-        molecule[nlocal] = ATOTAGINT(values[2]);
+        molecule[nlocal] = utils::tnumeric(FLERR,values[2],true,lmp);
         if (molecule[nlocal] <= 0)
                 error->one(FLERR, "Invalid molecule in Atoms section of data file");
 
diff --git a/src/USER-SPH/atom_vec_meso.cpp b/src/USER-SPH/atom_vec_meso.cpp
index 0960141ae2..aa3e680c61 100644
--- a/src/USER-SPH/atom_vec_meso.cpp
+++ b/src/USER-SPH/atom_vec_meso.cpp
@@ -844,7 +844,7 @@ void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp
index 0574db1d8e..af4b4e617d 100644
--- a/src/atom_vec_atomic.cpp
+++ b/src/atom_vec_atomic.cpp
@@ -613,7 +613,7 @@ void AtomVecAtomic::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index 4b22933881..96cf0ec909 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -1279,7 +1279,7 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp
index 1a78ba0e2d..fa3c99ca34 100644
--- a/src/atom_vec_charge.cpp
+++ b/src/atom_vec_charge.cpp
@@ -664,7 +664,7 @@ void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index 0b94359c55..455e4f192f 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -1141,7 +1141,7 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp,
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp
index a7816efbed..18f6fb567d 100644
--- a/src/atom_vec_hybrid.cpp
+++ b/src/atom_vec_hybrid.cpp
@@ -864,7 +864,7 @@ void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index 6bffc1b0de..ba59b3d17a 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -1036,8 +1036,8 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
-  molecule[nlocal] = ATOTAGINT(values[1]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
+  molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
@@ -1081,7 +1081,7 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecLine::data_atom_hybrid(int nlocal, char **values)
 {
-  molecule[nlocal] = ATOTAGINT(values[0]);
+  molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
 
   line[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (line[nlocal] == 0) line[nlocal] = -1;
diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp
index b37b853c86..2a77ec418b 100644
--- a/src/atom_vec_sphere.cpp
+++ b/src/atom_vec_sphere.cpp
@@ -965,7 +965,7 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index 4070c6795e..45418b35fd 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -1435,8 +1435,8 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values)
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
-  tag[nlocal] = ATOTAGINT(values[0]);
-  molecule[nlocal] = ATOTAGINT(values[1]);
+  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
+  molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
@@ -1483,7 +1483,7 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecTri::data_atom_hybrid(int nlocal, char **values)
 {
-  molecule[nlocal] = ATOTAGINT(values[0]);
+  molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
 
   tri[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
   if (tri[nlocal] == 0) tri[nlocal] = -1;

From 0f691de031b8000f91e451172d72f329c937c428 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 10 Jul 2019 00:50:34 -0400
Subject: [PATCH 452/760] include file cleanup in some more packages

---
 src/SPIN/fix_setforce_spin.cpp                   |  1 -
 src/USER-CGDNA/bond_oxdna_fene.cpp               |  1 +
 src/USER-CGSDK/angle_sdk.cpp                     |  2 +-
 src/USER-CGSDK/pair_lj_sdk.cpp                   |  7 +------
 src/USER-CGSDK/pair_lj_sdk_coul_long.cpp         |  8 +-------
 src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp          |  9 ---------
 src/USER-DIFFRACTION/compute_saed.cpp            |  3 +--
 src/USER-DIFFRACTION/compute_xrd.cpp             |  3 +--
 src/USER-DIFFRACTION/fix_saed_vtk.cpp            |  5 +----
 src/USER-DPD/compute_dpd.cpp                     |  5 +----
 src/USER-DPD/compute_dpd_atom.cpp                |  8 +-------
 src/USER-DPD/fix_dpd_energy.cpp                  |  4 ----
 src/USER-DPD/fix_eos_cv.cpp                      |  2 --
 src/USER-DPD/fix_eos_table.cpp                   |  3 ++-
 src/USER-DPD/fix_eos_table_rx.cpp                |  3 ++-
 src/USER-DPD/fix_rx.cpp                          |  4 ++--
 src/USER-DPD/fix_shardlow.cpp                    |  5 +----
 src/USER-DPD/nbin_ssa.cpp                        |  2 --
 src/USER-DPD/npair_half_bin_newton_ssa.cpp       |  2 --
 src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp |  2 --
 src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp |  2 --
 src/USER-DPD/pair_dpd_fdt.cpp                    |  7 ++-----
 src/USER-DPD/pair_table_rx.cpp                   |  4 +---
 src/USER-DRUDE/compute_temp_drude.cpp            | 10 +++-------
 src/USER-DRUDE/compute_temp_drude.h              |  3 +--
 src/USER-DRUDE/fix_drude.cpp                     |  5 +++--
 src/USER-DRUDE/fix_drude_transform.cpp           |  4 ++--
 src/USER-DRUDE/fix_drude_transform.h             |  3 +--
 src/USER-DRUDE/fix_langevin_drude.cpp            |  7 +++----
 src/USER-DRUDE/fix_langevin_drude.h              |  3 +--
 src/USER-DRUDE/pair_lj_cut_thole_long.cpp        | 11 ++++-------
 src/USER-DRUDE/pair_lj_cut_thole_long.h          |  3 +--
 src/USER-DRUDE/pair_thole.cpp                    |  9 ++++-----
 src/USER-DRUDE/pair_thole.h                      |  3 +--
 src/USER-EFF/compute_temp_eff.cpp                |  3 +--
 src/USER-FEP/compute_fep.cpp                     |  3 +--
 src/USER-FEP/fix_adapt_fep.cpp                   |  4 +---
 src/USER-FEP/pair_coul_cut_soft.cpp              |  7 +++----
 src/USER-FEP/pair_coul_long_soft.cpp             |  9 +++------
 src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp   |  8 +++-----
 src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp    |  7 +++----
 src/USER-FEP/pair_lj_class2_coul_long_soft.cpp   |  7 +++----
 src/USER-FEP/pair_lj_class2_soft.cpp             |  7 +++----
 src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp       |  7 +++----
 src/USER-FEP/pair_lj_cut_coul_long_soft.cpp      |  8 +++-----
 src/USER-FEP/pair_lj_cut_soft.cpp                |  8 +++-----
 src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp     | 11 +++--------
 src/USER-FEP/pair_morse_soft.cpp                 |  7 +++----
 src/USER-FEP/pair_tip4p_long_soft.cpp            | 11 +++--------
 src/USER-MESO/fix_mvv_dpd.cpp                    |  4 +---
 src/USER-MESO/fix_tdpd_source.cpp                | 11 ++---------
 src/USER-MESO/pair_edpd.cpp                      |  6 ++----
 src/USER-MESO/pair_mdpd.cpp                      |  8 +++-----
 src/USER-MESO/pair_mdpd_rhosum.cpp               |  5 +----
 src/USER-MESO/pair_tdpd.cpp                      |  7 ++-----
 55 files changed, 93 insertions(+), 208 deletions(-)

diff --git a/src/SPIN/fix_setforce_spin.cpp b/src/SPIN/fix_setforce_spin.cpp
index 15e5aacfb6..e36a9d260d 100644
--- a/src/SPIN/fix_setforce_spin.cpp
+++ b/src/SPIN/fix_setforce_spin.cpp
@@ -22,7 +22,6 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_setforce_spin.h"
-#include <cstdlib>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp
index 8314576d63..2f76e67ef4 100644
--- a/src/USER-CGDNA/bond_oxdna_fene.cpp
+++ b/src/USER-CGDNA/bond_oxdna_fene.cpp
@@ -15,6 +15,7 @@
 ------------------------------------------------------------------------- */
 
 #include "bond_oxdna_fene.h"
+#include <mpi.h>
 #include <cmath>
 #include "atom.h"
 #include "neighbor.h"
diff --git a/src/USER-CGSDK/angle_sdk.cpp b/src/USER-CGSDK/angle_sdk.cpp
index 575b0fae69..862c165bbd 100644
--- a/src/USER-CGSDK/angle_sdk.cpp
+++ b/src/USER-CGSDK/angle_sdk.cpp
@@ -19,8 +19,8 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_sdk.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom.h"
 #include "neighbor.h"
 #include "pair.h"
diff --git a/src/USER-CGSDK/pair_lj_sdk.cpp b/src/USER-CGSDK/pair_lj_sdk.cpp
index b22469566e..6ad77a6183 100644
--- a/src/USER-CGSDK/pair_lj_sdk.cpp
+++ b/src/USER-CGSDK/pair_lj_sdk.cpp
@@ -17,18 +17,13 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_sdk.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp
index 5fba8cde66..62acf00d27 100644
--- a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp
+++ b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp
@@ -17,9 +17,8 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_sdk_coul_long.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
@@ -27,10 +26,6 @@
 #include "kspace.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
@@ -38,7 +33,6 @@
 #include "lj_sdk_common.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace LJSDKParms;
 
 #define EWALD_F   1.12837917
diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp
index b61ed5528f..1095521de3 100644
--- a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp
+++ b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp
@@ -18,26 +18,17 @@
 
 #include "pair_lj_sdk_coul_msm.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "comm.h"
 #include "force.h"
 #include "kspace.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
 #include "lj_sdk_common.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace LJSDKParms;
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-DIFFRACTION/compute_saed.cpp b/src/USER-DIFFRACTION/compute_saed.cpp
index dcafe57ba8..971d9bd380 100644
--- a/src/USER-DIFFRACTION/compute_saed.cpp
+++ b/src/USER-DIFFRACTION/compute_saed.cpp
@@ -15,13 +15,12 @@
    Contributing authors: Shawn Coleman & Douglas Spearot (Arkansas)
 ------------------------------------------------------------------------- */
 
+#include "compute_saed.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
-#include <cstdio>
 #include <cstring>
 #include "math_const.h"
-#include "compute_saed.h"
 #include "compute_saed_consts.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/USER-DIFFRACTION/compute_xrd.cpp b/src/USER-DIFFRACTION/compute_xrd.cpp
index d6b7549272..f48951f1ff 100644
--- a/src/USER-DIFFRACTION/compute_xrd.cpp
+++ b/src/USER-DIFFRACTION/compute_xrd.cpp
@@ -16,13 +16,12 @@
    Updated: 06/17/2015-2
 ------------------------------------------------------------------------- */
 
+#include "compute_xrd.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdlib>
-#include <cstdio>
 #include <cstring>
 #include "math_const.h"
-#include "compute_xrd.h"
 #include "compute_xrd_consts.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.cpp b/src/USER-DIFFRACTION/fix_saed_vtk.cpp
index 4d9af66818..c3a72e494b 100644
--- a/src/USER-DIFFRACTION/fix_saed_vtk.cpp
+++ b/src/USER-DIFFRACTION/fix_saed_vtk.cpp
@@ -16,17 +16,14 @@
    Incorporating SAED: Shawn Coleman (Arkansas)
 ------------------------------------------------------------------------- */
 
+#include "fix_saed_vtk.h"
 #include <cstdlib>
 #include <cstring>
 #include <cmath>
-#include "fix_saed_vtk.h"
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
 #include "compute_saed.h"
-#include "group.h"
-#include "input.h"
-#include "variable.h"
 #include "memory.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/USER-DPD/compute_dpd.cpp b/src/USER-DPD/compute_dpd.cpp
index 08aa19bcdf..0ef7868164 100644
--- a/src/USER-DPD/compute_dpd.cpp
+++ b/src/USER-DPD/compute_dpd.cpp
@@ -15,13 +15,10 @@
    Contributing author: James Larentzos (U.S. Army Research Laboratory)
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "compute_dpd.h"
+#include <mpi.h>
 #include "atom.h"
 #include "update.h"
-#include "force.h"
-#include "domain.h"
-#include "group.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-DPD/compute_dpd_atom.cpp b/src/USER-DPD/compute_dpd_atom.cpp
index 78f842a68f..0fd732f669 100644
--- a/src/USER-DPD/compute_dpd_atom.cpp
+++ b/src/USER-DPD/compute_dpd_atom.cpp
@@ -15,21 +15,15 @@
    Contributing author: James Larentzos (U.S. Army Research Laboratory)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstring>
-#include <cstdlib>
 #include "compute_dpd_atom.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
-#include "domain.h"
-#include "group.h"
 #include "memory.h"
 #include "error.h"
 #include "comm.h"
 
-#include <vector>
-
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-DPD/fix_dpd_energy.cpp b/src/USER-DPD/fix_dpd_energy.cpp
index 5759a164f5..6ee88ea88a 100644
--- a/src/USER-DPD/fix_dpd_energy.cpp
+++ b/src/USER-DPD/fix_dpd_energy.cpp
@@ -11,14 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstring>
 #include "fix_dpd_energy.h"
 #include "atom.h"
 #include "force.h"
 #include "update.h"
-#include "respa.h"
-#include "modify.h"
 #include "error.h"
 #include "pair_dpd_fdt_energy.h"
 
diff --git a/src/USER-DPD/fix_eos_cv.cpp b/src/USER-DPD/fix_eos_cv.cpp
index 919e6829f3..5b25519a40 100644
--- a/src/USER-DPD/fix_eos_cv.cpp
+++ b/src/USER-DPD/fix_eos_cv.cpp
@@ -15,8 +15,6 @@
    Contributing author: James Larentzos (U.S. Army Research Laboratory)
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
-#include <cstring>
 #include "fix_eos_cv.h"
 #include "atom.h"
 #include "error.h"
diff --git a/src/USER-DPD/fix_eos_table.cpp b/src/USER-DPD/fix_eos_table.cpp
index 7d701f5fb8..ff9a186c47 100644
--- a/src/USER-DPD/fix_eos_table.cpp
+++ b/src/USER-DPD/fix_eos_table.cpp
@@ -15,9 +15,10 @@
    Contributing author: James Larentzos (U.S. Army Research Laboratory)
 ------------------------------------------------------------------------- */
 
+#include "fix_eos_table.h"
+#include <mpi.h>
 #include <cstdlib>
 #include <cstring>
-#include "fix_eos_table.h"
 #include "atom.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/USER-DPD/fix_eos_table_rx.cpp b/src/USER-DPD/fix_eos_table_rx.cpp
index 779cee0e8b..9f1bd6a3bb 100644
--- a/src/USER-DPD/fix_eos_table_rx.cpp
+++ b/src/USER-DPD/fix_eos_table_rx.cpp
@@ -15,10 +15,11 @@
    Contributing author: James Larentzos (U.S. Army Research Laboratory)
 ------------------------------------------------------------------------- */
 
+#include "fix_eos_table_rx.h"
+#include <mpi.h>
 #include <cstdlib>
 #include <cstring>
 #include <cmath>
-#include "fix_eos_table_rx.h"
 #include "atom.h"
 #include "error.h"
 #include "force.h"
diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp
index cb8349786f..03e8ae49a4 100644
--- a/src/USER-DPD/fix_rx.cpp
+++ b/src/USER-DPD/fix_rx.cpp
@@ -11,12 +11,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
+#include "fix_rx.h"
+#include <mpi.h>
 #include <cstdlib>
 #include <cstring>
 #include <cmath>
 #include <cfloat> // DBL_EPSILON
-#include "fix_rx.h"
 #include "atom.h"
 #include "error.h"
 #include "group.h"
diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp
index 4e133480ad..f181436f91 100644
--- a/src/USER-DPD/fix_shardlow.cpp
+++ b/src/USER-DPD/fix_shardlow.cpp
@@ -33,15 +33,13 @@
    135, 204105.
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
+#include "fix_shardlow.h"
 #include <cstdlib>
 #include <cstring>
 #include <cmath>
-#include "fix_shardlow.h"
 #include "atom.h"
 #include "force.h"
 #include "update.h"
-#include "respa.h"
 #include "error.h"
 #include "atom_vec.h"
 #include "comm.h"
@@ -53,7 +51,6 @@
 #include "modify.h"
 #include "pair_dpd_fdt.h"
 #include "pair_dpd_fdt_energy.h"
-#include "pair.h"
 #include "npair_half_bin_newton_ssa.h"
 #include "citeme.h"
 
diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp
index dcd434cb4a..e3fa71aedf 100644
--- a/src/USER-DPD/nbin_ssa.cpp
+++ b/src/USER-DPD/nbin_ssa.cpp
@@ -21,8 +21,6 @@
 #include "update.h"
 #include "group.h"
 #include "domain.h"
-#include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp
index ba90ebc465..2139173d47 100644
--- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp
+++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp
@@ -17,7 +17,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_bin_newton_ssa.h"
-#include "neighbor.h"
 #include "nstencil_ssa.h"
 #include "nbin_ssa.h"
 #include "neigh_list.h"
@@ -25,7 +24,6 @@
 #include "atom_vec.h"
 #include "molecule.h"
 #include "domain.h"
-#include "group.h"
 #include "memory.h"
 #include "my_page.h"
 #include "error.h"
diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp
index 451381c104..9953fca62c 100644
--- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp
+++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp
@@ -17,8 +17,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_bin_2d_newton_ssa.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp
index cdd3b8856f..4dd3c4a5fe 100644
--- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp
+++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp
@@ -17,8 +17,6 @@
 ------------------------------------------------------------------------- */
 
 #include "nstencil_half_bin_3d_newton_ssa.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp
index 07ef8190f0..1cb9d68d06 100644
--- a/src/USER-DPD/pair_dpd_fdt.cpp
+++ b/src/USER-DPD/pair_dpd_fdt.cpp
@@ -15,23 +15,20 @@
    Contributing author: James Larentzos (U.S. Army Research Laboratory)
 ------------------------------------------------------------------------- */
 
+#include "pair_dpd_fdt.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom.h"
-#include "atom_vec.h"
 #include "comm.h"
 #include "update.h"
 #include "fix.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "random_mars.h"
 #include "memory.h"
 #include "modify.h"
-#include "pair_dpd_fdt.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp
index f2d0d7b1fb..e767f93367 100644
--- a/src/USER-DPD/pair_table_rx.cpp
+++ b/src/USER-DPD/pair_table_rx.cpp
@@ -15,14 +15,12 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_table_rx.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
-#include "pair_table_rx.h"
 #include "atom.h"
 #include "force.h"
-#include "comm.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-DRUDE/compute_temp_drude.cpp b/src/USER-DRUDE/compute_temp_drude.cpp
index 4830e950d0..a12c248680 100644
--- a/src/USER-DRUDE/compute_temp_drude.cpp
+++ b/src/USER-DRUDE/compute_temp_drude.cpp
@@ -11,19 +11,15 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <cstdlib>
-#include <cstring>
 #include "compute_temp_drude.h"
+#include <mpi.h>
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "force.h"
-#include "group.h"
 #include "modify.h"
-#include "fix.h"
+#include "fix_drude.h"
 #include "domain.h"
-#include "lattice.h"
-#include "memory.h"
 #include "error.h"
 #include "comm.h"
 
diff --git a/src/USER-DRUDE/compute_temp_drude.h b/src/USER-DRUDE/compute_temp_drude.h
index 88d767f8b7..530c84ce3d 100644
--- a/src/USER-DRUDE/compute_temp_drude.h
+++ b/src/USER-DRUDE/compute_temp_drude.h
@@ -21,7 +21,6 @@ ComputeStyle(temp/drude,ComputeTempDrude)
 #define LMP_COMPUTE_TEMP_DRUDE_H
 
 #include "compute.h"
-#include "fix_drude.h"
 
 namespace LAMMPS_NS {
 
@@ -37,7 +36,7 @@ class ComputeTempDrude : public Compute {
 
  private:
   int fix_dof;
-  FixDrude * fix_drude;
+  class FixDrude * fix_drude;
   char *id_temp;
   class Compute *temperature;
   bigint dof_core, dof_drude;
diff --git a/src/USER-DRUDE/fix_drude.cpp b/src/USER-DRUDE/fix_drude.cpp
index 7800efe7ff..080408459c 100644
--- a/src/USER-DRUDE/fix_drude.cpp
+++ b/src/USER-DRUDE/fix_drude.cpp
@@ -11,9 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdlib>
 #include "fix_drude.h"
+#include <mpi.h>
+#include <cstring>
+#include <map>
 #include "atom.h"
 #include "comm.h"
 #include "modify.h"
diff --git a/src/USER-DRUDE/fix_drude_transform.cpp b/src/USER-DRUDE/fix_drude_transform.cpp
index 34742a0683..8e85f1dffd 100644
--- a/src/USER-DRUDE/fix_drude_transform.cpp
+++ b/src/USER-DRUDE/fix_drude_transform.cpp
@@ -12,15 +12,15 @@
 ------------------------------------------------------------------------- */
 
 /** Fix Drude Transform ******************************************************/
+#include "fix_drude_transform.h"
 #include <cmath>
 #include <cstring>
-#include "fix_drude_transform.h"
+#include "fix_drude.h"
 #include "atom.h"
 #include "domain.h"
 #include "comm.h"
 #include "error.h"
 #include "modify.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-DRUDE/fix_drude_transform.h b/src/USER-DRUDE/fix_drude_transform.h
index 41f4e147ed..b74a500c95 100644
--- a/src/USER-DRUDE/fix_drude_transform.h
+++ b/src/USER-DRUDE/fix_drude_transform.h
@@ -22,7 +22,6 @@ FixStyle(drude/transform/inverse,FixDrudeTransform<true>)
 #define LMP_FIX_DRUDE_TRANSFORM_H
 
 #include "fix.h"
-#include "fix_drude.h"
 
 namespace LAMMPS_NS {
 
@@ -42,7 +41,7 @@ class FixDrudeTransform : public Fix {
   void unpack_forward_comm(int n, int first, double *buf);
  protected:
   double * mcoeff;
-  FixDrude * fix_drude;
+  class FixDrude * fix_drude;
 };
 
 }
diff --git a/src/USER-DRUDE/fix_langevin_drude.cpp b/src/USER-DRUDE/fix_langevin_drude.cpp
index b9d1139f83..1a16c3df96 100644
--- a/src/USER-DRUDE/fix_langevin_drude.cpp
+++ b/src/USER-DRUDE/fix_langevin_drude.cpp
@@ -11,17 +11,16 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdlib>
-#include <cmath>
 #include "fix_langevin_drude.h"
+#include <cstring>
+#include <cmath>
+#include "fix_drude.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
 #include "input.h"
 #include "variable.h"
 #include "random_mars.h"
-#include "group.h"
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
diff --git a/src/USER-DRUDE/fix_langevin_drude.h b/src/USER-DRUDE/fix_langevin_drude.h
index d65440582c..9437883ba3 100644
--- a/src/USER-DRUDE/fix_langevin_drude.h
+++ b/src/USER-DRUDE/fix_langevin_drude.h
@@ -21,7 +21,6 @@ FixStyle(langevin/drude,FixLangevinDrude)
 #define LMP_FIX_LANGEVIN_DRUDE_H
 
 #include "fix.h"
-#include "fix_drude.h"
 
 namespace LAMMPS_NS {
 
@@ -51,7 +50,7 @@ class FixLangevinDrude : public Fix {
   class RanMars *random_core, *random_drude;
   int zero;
   bigint ncore;
-  FixDrude * fix_drude;
+  class FixDrude * fix_drude;
   class Compute *temperature;
   char *id_temp;
 };
diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
index 1ebe4a4c2d..851effd89c 100644
--- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
+++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
@@ -15,20 +15,17 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_cut_thole_long.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
+#include "fix_drude.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
-#include "update.h"
-#include "integrate.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.h b/src/USER-DRUDE/pair_lj_cut_thole_long.h
index 27a917c737..4c3a883064 100644
--- a/src/USER-DRUDE/pair_lj_cut_thole_long.h
+++ b/src/USER-DRUDE/pair_lj_cut_thole_long.h
@@ -21,7 +21,6 @@ PairStyle(lj/cut/thole/long,PairLJCutTholeLong)
 #define LMP_PAIR_LJ_CUT_THOLE_LONG_H
 
 #include "pair.h"
-#include "fix_drude.h"
 
 namespace LAMMPS_NS {
 
@@ -58,7 +57,7 @@ class PairLJCutTholeLong : public Pair {
   double cut_global;
   double **cut,**scale;
   double **polar,**thole,**ascreen;
-  FixDrude *fix_drude;
+  class FixDrude *fix_drude;
 
   virtual void allocate();
 };
diff --git a/src/USER-DRUDE/pair_thole.cpp b/src/USER-DRUDE/pair_thole.cpp
index 1bb75af825..1f81263e95 100644
--- a/src/USER-DRUDE/pair_thole.cpp
+++ b/src/USER-DRUDE/pair_thole.cpp
@@ -11,11 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_thole.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
@@ -24,7 +23,7 @@
 #include "memory.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_store.h"
+#include "fix_drude.h"
 #include "domain.h"
 #include "modify.h"
 
diff --git a/src/USER-DRUDE/pair_thole.h b/src/USER-DRUDE/pair_thole.h
index 2c462b431a..88c00b6d20 100644
--- a/src/USER-DRUDE/pair_thole.h
+++ b/src/USER-DRUDE/pair_thole.h
@@ -21,7 +21,6 @@ PairStyle(thole,PairThole)
 #define LMP_PAIR_THOLE_H
 
 #include "pair.h"
-#include "fix_drude.h"
 
 namespace LAMMPS_NS {
 
@@ -46,7 +45,7 @@ class PairThole : public Pair {
   double cut_global;
   double **cut,**scale;
   double **polar,**thole,**ascreen;
-  FixDrude * fix_drude;
+  class FixDrude * fix_drude;
 
   virtual void allocate();
 };
diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp
index d745269ff5..8e07e390fa 100644
--- a/src/USER-EFF/compute_temp_eff.cpp
+++ b/src/USER-EFF/compute_temp_eff.cpp
@@ -15,9 +15,8 @@
    Contributing author: Andres Jaramillo-Botero (Caltech)
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <cmath>
 #include "compute_temp_eff.h"
+#include <mpi.h>
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/USER-FEP/compute_fep.cpp b/src/USER-FEP/compute_fep.cpp
index dc0b71e71b..1853828db3 100644
--- a/src/USER-FEP/compute_fep.cpp
+++ b/src/USER-FEP/compute_fep.cpp
@@ -15,7 +15,7 @@
    Contributing author: Agilio Padua (Univ Blaise Pascal & CNRS)
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
+#include "compute_fep.h"
 #include <cstring>
 #include <cmath>
 #include <mpi.h>
@@ -34,7 +34,6 @@
 #include "timer.h"
 #include "memory.h"
 #include "error.h"
-#include "compute_fep.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-FEP/fix_adapt_fep.cpp b/src/USER-FEP/fix_adapt_fep.cpp
index 7304bc4ef6..46cf32cf0b 100644
--- a/src/USER-FEP/fix_adapt_fep.cpp
+++ b/src/USER-FEP/fix_adapt_fep.cpp
@@ -15,10 +15,8 @@
    Charges by type and after option: Agilio Padua (Univ Blaise Pascal & CNRS)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstring>
-#include <cstdlib>
 #include "fix_adapt_fep.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "group.h"
diff --git a/src/USER-FEP/pair_coul_cut_soft.cpp b/src/USER-FEP/pair_coul_cut_soft.cpp
index 86a6d02819..a4ff3ca846 100644
--- a/src/USER-FEP/pair_coul_cut_soft.cpp
+++ b/src/USER-FEP/pair_coul_cut_soft.cpp
@@ -15,11 +15,10 @@
    Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_coul_cut_soft.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-FEP/pair_coul_long_soft.cpp b/src/USER-FEP/pair_coul_long_soft.cpp
index 9d3ffc0da1..c0030f8935 100644
--- a/src/USER-FEP/pair_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_coul_long_soft.cpp
@@ -16,19 +16,16 @@
    Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_coul_long_soft.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "update.h"
-#include "integrate.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp
index ac6f1e6384..4c3be6addb 100644
--- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp
@@ -16,17 +16,15 @@
    Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_charmm_coul_long_soft.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp
index ae79515488..bbe67e4ff3 100644
--- a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp
@@ -11,11 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_class2_coul_cut_soft.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp
index 275486d1e2..a3e0f732a2 100644
--- a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp
@@ -11,11 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_class2_coul_long_soft.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-FEP/pair_lj_class2_soft.cpp b/src/USER-FEP/pair_lj_class2_soft.cpp
index d22cd53883..d98a5db5f3 100644
--- a/src/USER-FEP/pair_lj_class2_soft.cpp
+++ b/src/USER-FEP/pair_lj_class2_soft.cpp
@@ -11,11 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_class2_soft.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
index 35c9162dbc..38fcb6fc07 100644
--- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
@@ -15,11 +15,10 @@
    Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_cut_coul_cut_soft.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
index 79253d2b9c..740daabf62 100644
--- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
@@ -16,17 +16,15 @@
    Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_cut_coul_long_soft.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp
index 4192d6546b..5e9a77877e 100644
--- a/src/USER-FEP/pair_lj_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_soft.cpp
@@ -16,11 +16,10 @@
    Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_cut_soft.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
@@ -28,7 +27,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
 #include "memory.h"
diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp
index 8ac28f9fa9..d4f6dcb910 100644
--- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp
@@ -17,23 +17,18 @@
    Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_cut_tip4p_long_soft.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "angle.h"
 #include "atom.h"
 #include "bond.h"
 #include "comm.h"
 #include "domain.h"
 #include "force.h"
-#include "kspace.h"
-#include "update.h"
-#include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-FEP/pair_morse_soft.cpp b/src/USER-FEP/pair_morse_soft.cpp
index 21f616a082..2803e7df49 100644
--- a/src/USER-FEP/pair_morse_soft.cpp
+++ b/src/USER-FEP/pair_morse_soft.cpp
@@ -11,11 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_morse_soft.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-FEP/pair_tip4p_long_soft.cpp b/src/USER-FEP/pair_tip4p_long_soft.cpp
index 9b6a6841fe..9cea5b54c5 100644
--- a/src/USER-FEP/pair_tip4p_long_soft.cpp
+++ b/src/USER-FEP/pair_tip4p_long_soft.cpp
@@ -17,23 +17,18 @@
    Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_tip4p_long_soft.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "angle.h"
 #include "atom.h"
 #include "bond.h"
 #include "comm.h"
 #include "domain.h"
 #include "force.h"
-#include "kspace.h"
-#include "update.h"
-#include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-MESO/fix_mvv_dpd.cpp b/src/USER-MESO/fix_mvv_dpd.cpp
index f663165f78..116bbf506a 100644
--- a/src/USER-MESO/fix_mvv_dpd.cpp
+++ b/src/USER-MESO/fix_mvv_dpd.cpp
@@ -20,13 +20,11 @@
    Email: zhen_li@brown.edu
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstring>
 #include "fix_mvv_dpd.h"
+#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
-#include "respa.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-MESO/fix_tdpd_source.cpp b/src/USER-MESO/fix_tdpd_source.cpp
index 89e8005b43..990f6a5b78 100644
--- a/src/USER-MESO/fix_tdpd_source.cpp
+++ b/src/USER-MESO/fix_tdpd_source.cpp
@@ -11,17 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
-#include <cstring>
 #include "fix_tdpd_source.h"
+#include <cmath>
+#include <cstring>
 #include "atom.h"
-#include "comm.h"
-#include "update.h"
-#include "modify.h"
-#include "domain.h"
-#include "lattice.h"
-#include "input.h"
-#include "variable.h"
 #include "error.h"
 #include "force.h"
 
diff --git a/src/USER-MESO/pair_edpd.cpp b/src/USER-MESO/pair_edpd.cpp
index e428b02822..f72b6d6b93 100644
--- a/src/USER-MESO/pair_edpd.cpp
+++ b/src/USER-MESO/pair_edpd.cpp
@@ -16,14 +16,12 @@
    Email: zhen_li@brown.edu
 ------------------------------------------------------------------------- */
 
+#include "pair_edpd.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <ctime>
 #include <cstring>
-#include "pair_edpd.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "comm.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/USER-MESO/pair_mdpd.cpp b/src/USER-MESO/pair_mdpd.cpp
index 4102499d46..56adad26ce 100644
--- a/src/USER-MESO/pair_mdpd.cpp
+++ b/src/USER-MESO/pair_mdpd.cpp
@@ -16,13 +16,11 @@
    Email: zhen_li@brown.edu
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <ctime>
 #include "pair_mdpd.h"
+#include <mpi.h>
+#include <cmath>
+#include <ctime>
 #include "atom.h"
-#include "atom_vec.h"
 #include "comm.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/USER-MESO/pair_mdpd_rhosum.cpp b/src/USER-MESO/pair_mdpd_rhosum.cpp
index 2fd238088c..05cb123f61 100644
--- a/src/USER-MESO/pair_mdpd_rhosum.cpp
+++ b/src/USER-MESO/pair_mdpd_rhosum.cpp
@@ -19,9 +19,8 @@
    Contributing author: Zhen Li (Brown University)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "pair_mdpd_rhosum.h"
+#include <cmath>
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
@@ -30,8 +29,6 @@
 #include "memory.h"
 #include "error.h"
 #include "neighbor.h"
-#include "update.h"
-#include "domain.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-MESO/pair_tdpd.cpp b/src/USER-MESO/pair_tdpd.cpp
index 7df9d6d163..346401b1ba 100644
--- a/src/USER-MESO/pair_tdpd.cpp
+++ b/src/USER-MESO/pair_tdpd.cpp
@@ -16,13 +16,10 @@
    Email: zhen_li@brown.edu
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <ctime>
 #include "pair_tdpd.h"
+#include <cmath>
+#include <ctime>
 #include "atom.h"
-#include "atom_vec.h"
 #include "comm.h"
 #include "update.h"
 #include "force.h"

From 872d43f02f8e9cc274344baba158366106c338c0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 10 Jul 2019 07:29:29 -0400
Subject: [PATCH 453/760] recover compilation of USER-OMP package

---
 src/USER-OMP/pair_lj_cut_thole_long_omp.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
index 85cab4fe7b..d0db6262b1 100644
--- a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
+++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
@@ -15,13 +15,14 @@
    Contributing author: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_lj_cut_thole_long_omp.h"
 #include <cmath>
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lj_cut_thole_long_omp.h"
 #include "atom.h"
 #include "comm.h"
+#include "fix_drude.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"

From c5044d648463ae307bcbd1aa90565077489442df Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 10 Jul 2019 08:49:16 -0400
Subject: [PATCH 454/760] continuing include file handling cleanup

---
 src/USER-MANIFOLD/fix_manifoldforce.cpp       |   5 +-
 src/USER-MANIFOLD/fix_manifoldforce.h         |   2 +-
 src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp |  10 +-
 src/USER-MANIFOLD/fix_nve_manifold_rattle.h   |   6 +-
 src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp |   9 +-
 src/USER-MANIFOLD/manifold_factory.h          |  11 +-
 src/USER-MANIFOLD/manifold_thylakoid.cpp      |   2 +-
 src/USER-MANIFOLD/manifold_thylakoid.h        |   4 +-
 src/USER-MEAMC/meam.h                         |   2 +-
 src/USER-MEAMC/meam_dens_final.cpp            |   1 -
 src/USER-MEAMC/meam_dens_init.cpp             |   2 +
 src/USER-MEAMC/meam_force.cpp                 |   3 +-
 src/USER-MEAMC/meam_impl.cpp                  |   1 +
 src/USER-MEAMC/meam_setup_done.cpp            |   6 +-
 src/USER-MEAMC/pair_meamc.cpp                 |   6 +-
 src/USER-MEAMC/pair_meamc.h                   |   1 -
 src/USER-MGPT/mgpt_linalg.cpp                 |   2 -
 src/USER-MGPT/mgpt_readpot.h                  |   4 +-
 src/USER-MGPT/pair_mgpt.cpp                   |   5 +-
 src/USER-MGPT/pair_mgpt.h                     | 375 +++++++++---------
 src/USER-MISC/angle_cosine_shift.cpp          |   4 +-
 src/USER-MISC/angle_cosine_shift_exp.cpp      |   4 +-
 src/USER-MISC/angle_dipole.cpp                |   4 +-
 src/USER-MISC/angle_fourier.cpp               |   4 +-
 src/USER-MISC/angle_fourier_simple.cpp        |   4 +-
 src/USER-MISC/angle_quartic.cpp               |   4 +-
 src/USER-MISC/bond_harmonic_shift.cpp         |   5 +-
 src/USER-MISC/bond_harmonic_shift_cut.cpp     |   5 +-
 src/USER-MISC/compute_cnp_atom.cpp            |   7 +-
 src/USER-MISC/compute_entropy_atom.cpp        |   5 +-
 src/USER-MISC/compute_pressure_cylinder.cpp   |   6 +-
 src/USER-MISC/compute_pressure_grem.cpp       |   6 +-
 src/USER-MISC/compute_stress_mop.cpp          |   6 +-
 src/USER-MISC/compute_stress_mop_profile.cpp  |   6 +-
 src/USER-MISC/compute_temp_rotate.cpp         |   5 +-
 src/USER-MISC/dihedral_cosine_shift_exp.cpp   |   4 +-
 src/USER-MISC/dihedral_fourier.cpp            |   5 +-
 src/USER-MISC/dihedral_nharmonic.cpp          |   5 +-
 src/USER-MISC/dihedral_quadratic.cpp          |   5 +-
 src/USER-MISC/dihedral_spherical.cpp          |   5 +-
 src/USER-MISC/dihedral_table.cpp              |   9 +-
 src/USER-MISC/dihedral_table_cut.cpp          |  14 +-
 src/USER-MISC/fix_addtorque.cpp               |   5 +-
 src/USER-MISC/fix_ave_correlate_long.cpp      |   3 +-
 src/USER-MISC/fix_bond_react.cpp              |   3 +-
 src/USER-MISC/fix_electron_stopping.cpp       |   6 +-
 src/USER-MISC/fix_ffl.cpp                     |  14 +-
 src/USER-MISC/fix_filter_corotate.cpp         |  17 +-
 src/USER-MISC/fix_flow_gauss.cpp              |   5 +-
 src/USER-MISC/fix_gle.cpp                     |  11 +-
 src/USER-MISC/fix_grem.cpp                    |   7 +-
 src/USER-MISC/fix_ipi.cpp                     |   9 +-
 src/USER-MISC/fix_nvk.cpp                     |   8 +-
 src/USER-MISC/fix_pimd.cpp                    |   3 +-
 src/USER-MISC/fix_rhok.cpp                    |   5 +-
 src/USER-MISC/fix_smd.cpp                     |   6 +-
 src/USER-MISC/fix_srp.cpp                     |   9 +-
 src/USER-MISC/fix_ti_spring.cpp               |   4 +-
 src/USER-MISC/fix_ttm_mod.cpp                 |   5 +-
 src/USER-MISC/fix_wall_ees.cpp                |  10 +-
 src/USER-MISC/fix_wall_region_ees.cpp         |   9 +-
 61 files changed, 305 insertions(+), 413 deletions(-)

diff --git a/src/USER-MANIFOLD/fix_manifoldforce.cpp b/src/USER-MANIFOLD/fix_manifoldforce.cpp
index 00293bfec7..74a9a1833f 100644
--- a/src/USER-MANIFOLD/fix_manifoldforce.cpp
+++ b/src/USER-MANIFOLD/fix_manifoldforce.cpp
@@ -11,9 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
+#include "fix_manifoldforce.h"  // For stuff
+#include <mpi.h>
 #include <cstring>
-#include <cstdlib>
 #include "atom.h"
 #include "update.h"
 #include "respa.h"
@@ -21,7 +21,6 @@
 #include "force.h"
 
 #include "manifold.h"
-#include "fix_manifoldforce.h"  // For stuff
 #include "manifold_factory.h"   // For constructing manifold
 
 
diff --git a/src/USER-MANIFOLD/fix_manifoldforce.h b/src/USER-MANIFOLD/fix_manifoldforce.h
index 527bee3f86..1d5afc7afc 100644
--- a/src/USER-MANIFOLD/fix_manifoldforce.h
+++ b/src/USER-MANIFOLD/fix_manifoldforce.h
@@ -43,9 +43,9 @@ FixStyle(manifoldforce,FixManifoldForce)
 #define LMP_FIX_MANIFOLDFORCE_H
 
 #include "fix.h"
-#include "manifold.h"
 
 namespace LAMMPS_NS {
+namespace user_manifold { class manifold; }
 
 class FixManifoldForce : public Fix {
  public:
diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
index de134e32ed..7f8d9d5675 100644
--- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
@@ -32,24 +32,18 @@
 ------------------------------------------------------------------------- */
 
 
-#include <cstdio>
-#include <cstdlib>
+#include "fix_nve_manifold_rattle.h"
+#include <mpi.h>
 #include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
-#include "respa.h"
 #include "error.h"
-#include "group.h"
-#include <cmath>
 #include "input.h"
 #include "variable.h"
 #include "citeme.h"
-#include "memory.h"
 #include "comm.h"
 
-
-#include "fix_nve_manifold_rattle.h"
 #include "manifold_factory.h"
 #include "manifold.h"
 
diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.h b/src/USER-MANIFOLD/fix_nve_manifold_rattle.h
index 2bc821ab04..581ecf36d3 100644
--- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.h
+++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.h
@@ -42,12 +42,10 @@ FixStyle(nve/manifold/rattle,FixNVEManifoldRattle)
 #define LMP_FIX_NVE_MANIFOLD_RATTLE_H
 
 #include "fix.h"
-#include "manifold.h"
-
 
 namespace LAMMPS_NS {
 
-// namespace user_manifold {
+namespace user_manifold { class manifold; }
 
   class FixNVEManifoldRattle : public Fix {
    public:
@@ -98,9 +96,7 @@ namespace LAMMPS_NS {
 
     user_manifold::manifold *ptr_m;
 
-
     void print_stats( const char * );
-
     int was_var( const char * );
 
     virtual void update_var_params();
diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
index a4eed66336..2789f8738a 100644
--- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
@@ -32,25 +32,18 @@
 ------------------------------------------------------------------------- */
 
 
-#include <cstdio>
-#include <cstdlib>
+#include "fix_nvt_manifold_rattle.h"
 #include <cstring>
 #include <cmath>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
-#include "respa.h"
 #include "error.h"
 #include "group.h"
-#include "input.h"
-#include "variable.h"
 #include "citeme.h"
-#include "memory.h"
-#include "comm.h"
 #include "modify.h"
 #include "compute.h"
 
-#include "fix_nvt_manifold_rattle.h"
 #include "manifold.h"
 
 
diff --git a/src/USER-MANIFOLD/manifold_factory.h b/src/USER-MANIFOLD/manifold_factory.h
index cc3e1245bf..ac2aee8a26 100644
--- a/src/USER-MANIFOLD/manifold_factory.h
+++ b/src/USER-MANIFOLD/manifold_factory.h
@@ -35,8 +35,7 @@
 #ifndef LMP_MANIFOLD_FACTORY_H
 #define LMP_MANIFOLD_FACTORY_H
 
-
-#include "manifold.h"
+#include <cstddef>
 #include <cstring>
 
 /*
@@ -79,14 +78,16 @@ static FILE *screen = fopen("/dev/stdout","w");
 #define FLERR __FILE__,__LINE__    // Equivalent to definition in pointers.h
 #endif // USE_PHONY_LAMMPS
 
-
-
 /* Here the actual implementation of LAMMPS-related functions begins. */
 
 namespace LAMMPS_NS {
+class LAMMPS;
 
 namespace user_manifold {
 
+// forward declaration
+class manifold;
+
   // Templated, so needs to be in header.
   template <typename m_type>
   void make_manifold_if( manifold **man_ptr, const char *name,
@@ -103,8 +104,6 @@ namespace user_manifold {
                             int , char ** );
 
 } // namespace user_manifold
-
 } // namespace LAMMPS_NS
 
-
 #endif // LMP_MANIFOLD_FACTORY_H
diff --git a/src/USER-MANIFOLD/manifold_thylakoid.cpp b/src/USER-MANIFOLD/manifold_thylakoid.cpp
index 530e0a876d..e4ef039832 100644
--- a/src/USER-MANIFOLD/manifold_thylakoid.cpp
+++ b/src/USER-MANIFOLD/manifold_thylakoid.cpp
@@ -1,6 +1,6 @@
 #include "manifold_thylakoid.h"
 #include <cmath>
-
+#include "manifold_thylakoid_shared.h"
 #include "comm.h"
 #include "domain.h" // For some checks regarding the simulation box.
 #include "error.h"
diff --git a/src/USER-MANIFOLD/manifold_thylakoid.h b/src/USER-MANIFOLD/manifold_thylakoid.h
index d8ebe2e94f..35ad4dfd9c 100644
--- a/src/USER-MANIFOLD/manifold_thylakoid.h
+++ b/src/USER-MANIFOLD/manifold_thylakoid.h
@@ -4,12 +4,10 @@
 #include "manifold.h"
 #include <vector>
 
-#include "manifold_thylakoid_shared.h"
-
 namespace LAMMPS_NS {
 
 namespace user_manifold {
-
+  struct thyla_part;
 
   class manifold_thylakoid : public manifold {
    public:
diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h
index 74b1eb0e54..da55805790 100644
--- a/src/USER-MEAMC/meam.h
+++ b/src/USER-MEAMC/meam.h
@@ -1,12 +1,12 @@
 #ifndef LMP_MEAM_H
 #define LMP_MEAM_H
 
-#include "memory.h"
 #include <cmath>
 
 #define maxelt 5
 
 namespace LAMMPS_NS {
+class Memory;
 
 typedef enum { FCC, BCC, HCP, DIM, DIA, B1, C11, L12, B2 } lattice_t;
 
diff --git a/src/USER-MEAMC/meam_dens_final.cpp b/src/USER-MEAMC/meam_dens_final.cpp
index c55b1b45c4..867106df88 100644
--- a/src/USER-MEAMC/meam_dens_final.cpp
+++ b/src/USER-MEAMC/meam_dens_final.cpp
@@ -1,5 +1,4 @@
 #include "meam.h"
-#include "math_special.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-MEAMC/meam_dens_init.cpp b/src/USER-MEAMC/meam_dens_init.cpp
index 3bb9328142..155941422c 100644
--- a/src/USER-MEAMC/meam_dens_init.cpp
+++ b/src/USER-MEAMC/meam_dens_init.cpp
@@ -1,4 +1,6 @@
 #include "meam.h"
+#include <cmath>
+#include "memory.h"
 #include "math_special.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-MEAMC/meam_force.cpp b/src/USER-MEAMC/meam_force.cpp
index 06fbb57adb..09aad90111 100644
--- a/src/USER-MEAMC/meam_force.cpp
+++ b/src/USER-MEAMC/meam_force.cpp
@@ -1,6 +1,7 @@
 #include "meam.h"
-#include "math_special.h"
+#include <cmath>
 #include <algorithm>
+#include "math_special.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-MEAMC/meam_impl.cpp b/src/USER-MEAMC/meam_impl.cpp
index b099ead8d5..3b40a2b612 100644
--- a/src/USER-MEAMC/meam_impl.cpp
+++ b/src/USER-MEAMC/meam_impl.cpp
@@ -16,6 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include "meam.h"
+#include <cstddef>
 #include "memory.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-MEAMC/meam_setup_done.cpp b/src/USER-MEAMC/meam_setup_done.cpp
index 2a762d1204..7000eac6ae 100644
--- a/src/USER-MEAMC/meam_setup_done.cpp
+++ b/src/USER-MEAMC/meam_setup_done.cpp
@@ -1,6 +1,10 @@
 #include "meam.h"
-#include "math_special.h"
+#include <cmath>
+#include <cstddef>
 #include <algorithm>
+#include "math_special.h"
+#include "memory.h"
+
 using namespace LAMMPS_NS;
 
 void
diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp
index 7c96fadb44..a9034a1af3 100644
--- a/src/USER-MEAMC/pair_meamc.cpp
+++ b/src/USER-MEAMC/pair_meamc.cpp
@@ -15,16 +15,14 @@
    Contributing author: Greg Wagner (SNL)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
+#include "pair_meamc.h"
+#include <mpi.h>
 #include <cstdlib>
 #include <cstring>
 #include "meam.h"
-#include "pair_meamc.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
-#include "memory.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
diff --git a/src/USER-MEAMC/pair_meamc.h b/src/USER-MEAMC/pair_meamc.h
index a006e70bdb..31dd8ba022 100644
--- a/src/USER-MEAMC/pair_meamc.h
+++ b/src/USER-MEAMC/pair_meamc.h
@@ -24,7 +24,6 @@ PairStyle(meam,PairMEAMC)
 #include "pair.h"
 
 namespace LAMMPS_NS {
-class MEAM;
 
 class PairMEAMC : public Pair {
  public:
diff --git a/src/USER-MGPT/mgpt_linalg.cpp b/src/USER-MGPT/mgpt_linalg.cpp
index 68701037f4..bc15873739 100644
--- a/src/USER-MGPT/mgpt_linalg.cpp
+++ b/src/USER-MGPT/mgpt_linalg.cpp
@@ -20,8 +20,6 @@
 
 #include <cstdio>
 #include <cstdlib>
-#include <cmath>
-#include <cassert>
 
 #define restrict __restrict__
 
diff --git a/src/USER-MGPT/mgpt_readpot.h b/src/USER-MGPT/mgpt_readpot.h
index 62f66883b6..8f46592e8a 100644
--- a/src/USER-MGPT/mgpt_readpot.h
+++ b/src/USER-MGPT/mgpt_readpot.h
@@ -19,7 +19,9 @@
 #ifndef READPOT__
 #define READPOT__
 
-
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
 #include "mgpt_splinetab.h"
 
 struct potdata {
diff --git a/src/USER-MGPT/pair_mgpt.cpp b/src/USER-MGPT/pair_mgpt.cpp
index 91c624eec5..0634872c70 100644
--- a/src/USER-MGPT/pair_mgpt.cpp
+++ b/src/USER-MGPT/pair_mgpt.cpp
@@ -21,17 +21,16 @@
    (2011).  See LLNL copyright notice at bottom of this file.
 ------------------------------------------------------------------------- */
 
+#include "pair_mgpt.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <cassert>
 
-#include "pair_mgpt.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
-#include "memory.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
diff --git a/src/USER-MGPT/pair_mgpt.h b/src/USER-MGPT/pair_mgpt.h
index 70b36364b1..3e861a0198 100644
--- a/src/USER-MGPT/pair_mgpt.h
+++ b/src/USER-MGPT/pair_mgpt.h
@@ -32,6 +32,7 @@ PairStyle(mgpt,PairMGPT)
 
 #include <new>
 #include <cmath>
+#include <cstdlib>
 #include <cassert>
 
 #include "pair.h"
@@ -77,29 +78,29 @@ public:
       Link(const K &k,Link *n) : next(n),key(k),hits(1) {}
 
       static void *operator new(std::size_t sz) {
-	const size_t align = 32;
-	size_t x = (size_t) (void *) ::operator new(sz+align);
-	size_t y = (x + align) - ((x+align)&(align-1));
-	assert(sizeof(void *) <= align);
-	assert((x & (sizeof(void *)-1)) == 0);
-	((void **) y)[-1] = (void *) x;
-	return (void *) y;
+        const size_t align = 32;
+        size_t x = (size_t) (void *) ::operator new(sz+align);
+        size_t y = (x + align) - ((x+align)&(align-1));
+        assert(sizeof(void *) <= align);
+        assert((x & (sizeof(void *)-1)) == 0);
+        ((void **) y)[-1] = (void *) x;
+        return (void *) y;
       }
       static void operator delete(void *ptr) {
-	::operator delete(((void **) ptr)[-1]);
+        ::operator delete(((void **) ptr)[-1]);
       }
     };
 
     int isprime(int x) {
       if(x%2 == 0)
-	return 0;
+        return 0;
       else {
-	int k = 3;
-	while(k*k <= x) {
-	  if(x%k == 0) return 0;
-	  k = k+2;
-	}
-	return 1;
+        int k = 3;
+        while(k*k <= x) {
+          if(x%k == 0) return 0;
+          k = k+2;
+        }
+        return 1;
     }
   }
 
@@ -117,25 +118,25 @@ public:
       Iterator(Hash &HH) : H(HH),idx(-1),p(0) { next(); }
       Iterator(Hash &HH,int iidx,Link *pp) : H(HH),idx(iidx),p(pp) {}
       void next() {
-	if(idx >= H.Size()) return;
-	if(p != 0) p = p->next;
-	if(p == 0) {
-	  do {
-	    idx = idx+1;
-	    if(idx >= H.Size()) return;
-	    p = H.table[idx];
-	  } while(p == 0);
-	}
+        if(idx >= H.Size()) return;
+        if(p != 0) p = p->next;
+        if(p == 0) {
+          do {
+            idx = idx+1;
+            if(idx >= H.Size()) return;
+            p = H.table[idx];
+          } while(p == 0);
+        }
       }
       K *key() { return &p->key; }
       T *data() { return &p->data; }
       Link *link() { return p; }
 
       int operator==(const Iterator &a) {
-	return idx==a.idx && p==a.p;
+        return idx==a.idx && p==a.p;
       }
       int operator!=(const Iterator &a) {
-	return !(*this == a);
+        return !(*this == a);
       }
     };
 
@@ -147,7 +148,7 @@ public:
 
       table = new Link *[size];
       for(int i = 0; i<size; i++)
-	table[i] = 0;
+        table[i] = 0;
 
       /* Counters for statistics */
       maxlength = 0;
@@ -157,12 +158,12 @@ public:
 
     ~Hash() {
       for(int i = 0; i<size; i++) {
-	Link *p = table[i];
-	while(p != 0) {
-	  Link *q = p->next;
-	delete p;
-	p = q;
-	}
+        Link *p = table[i];
+        while(p != 0) {
+          Link *q = p->next;
+        delete p;
+        p = q;
+        }
       }
       delete[] table;
     }
@@ -179,24 +180,24 @@ public:
       int idx = key.hash() % size;
       if(idx < 0) idx = idx + size;
       if(idx >= size || idx < 0) {
-	printf("(1) Damn... key = %d, idx = %d, size = %d\n",key.hash(),idx,size);
-	exit(1);
+        printf("(1) Damn... key = %d, idx = %d, size = %d\n",key.hash(),idx,size);
+        exit(1);
       }
 
       used = used + 1;
       if(1) {
-	table[idx] = new Link(key,table[idx]);
-	return &table[idx]->data;
+        table[idx] = new Link(key,table[idx]);
+        return &table[idx]->data;
       } else { /* This is for threading... and incomplete */
-	typedef Link *LinkPtr;
-	LinkPtr ptr = table[idx],last = 0,dataptr = new Link(key,0);
+        typedef Link *LinkPtr;
+        LinkPtr ptr = table[idx],last = 0,dataptr = new Link(key,0);
 
-	while(ptr != 0) {
-	  last = ptr;
-	  ptr = ptr->next;
-	}
-	*((volatile LinkPtr *) &(last->next)) = dataptr;
-	return &(dataptr->data);
+        while(ptr != 0) {
+          last = ptr;
+          ptr = ptr->next;
+        }
+        *((volatile LinkPtr *) &(last->next)) = dataptr;
+        return &(dataptr->data);
       }
     }
     void Remove(const K &key) {
@@ -205,28 +206,28 @@ public:
       int count = 1;
       if(idx < 0) idx = idx + size;
       if(idx >= size || idx < 0) {
-	printf("(2) Damn... key = %d, idx = %d, size = %d\n",key.hash(),idx,size);
-	exit(1);
+        printf("(2) Damn... key = %d, idx = %d, size = %d\n",key.hash(),idx,size);
+        exit(1);
       }
 
       p = table[idx];
       while(p != 0 && !(p->key == key)) {
-	last = p;
-	p = p->next;
-	count = count + 1;
+        last = p;
+        p = p->next;
+        count = count + 1;
       }
 
       if(p != 0) {
-	used = used - 1;
-	if(last == 0)
-	  table[idx] = p->next;
-	else
-	  last->next = p->next;
-	delete p;
+        used = used - 1;
+        if(last == 0)
+          table[idx] = p->next;
+        else
+          last->next = p->next;
+        delete p;
       }
 
       if(count > maxlength)
-	maxlength = count;
+        maxlength = count;
       nsearch = nsearch + 1;
       nstep = nstep + count;
     }
@@ -236,19 +237,19 @@ public:
       int count = 1;
       if(idx < 0) idx = idx + size;
       if(idx >= size || idx < 0) {
-	printf("(3) Damn... key = %d, idx = %d, size = %d\n",key.hash(),idx,size);
-	exit(1);
+        printf("(3) Damn... key = %d, idx = %d, size = %d\n",key.hash(),idx,size);
+        exit(1);
       }
 
 
       p = table[idx];
       while(p != 0 && !(p->key == key)) {
-	p = p->next;
-	count = count + 1;
+        p = p->next;
+        count = count + 1;
       }
 
       if(count > maxlength)
-	maxlength = count;
+        maxlength = count;
       nsearch = nsearch + 1;
       nstep = nstep + count;
 
@@ -283,46 +284,46 @@ public:
     }
     void zero() {
       for(int i = 0; i<8; i++)
-	for(int j = 0; j<8; j++)
-	  m[i][j] = 0.0;
+        for(int j = 0; j<8; j++)
+          m[i][j] = 0.0;
     }
 
     void operator=(const Matrix &A) {
       for(int i = 1; i<=sz; i++)
-	for(int j = 1; j<=sz; j++)
-	  m[i][j] = A.m[i][j];
+        for(int j = 1; j<=sz; j++)
+          m[i][j] = A.m[i][j];
     }
     void operator=(double x) {
       for(int i = 1; i<=sz; i++)
-	for(int j = 1; j<=sz; j++)
-	  m[i][j] = x;
+        for(int j = 1; j<=sz; j++)
+          m[i][j] = x;
     }
     Matrix operator+(const Matrix &B) const {
       Matrix s;
       for(int i = 1; i<=sz; i++)
-	for(int j = 1; j<=sz; j++)
-	  s.m[i][j] = m[i][j] + B.m[i][j];
+        for(int j = 1; j<=sz; j++)
+          s.m[i][j] = m[i][j] + B.m[i][j];
       return s;
     }
     Matrix operator-(const Matrix &B) const {
       Matrix s;
       for(int i = 1; i<=sz; i++)
-	for(int j = 1; j<=sz; j++)
-	  s.m[i][j] = m[i][j] - B.m[i][j];
+        for(int j = 1; j<=sz; j++)
+          s.m[i][j] = m[i][j] - B.m[i][j];
       return s;
     }
     Matrix operator-() const {
       Matrix s;
       for(int i = 1; i<=sz; i++)
-	for(int j = 1; j<=sz; j++)
-	  s.m[i][j] =  -m[i][j];
+        for(int j = 1; j<=sz; j++)
+          s.m[i][j] =  -m[i][j];
       return s;
     }
     Matrix operator*(double x) const {
       Matrix P;
       for(int i = 1; i<=sz; i++)
-	for(int j = 0; j<=sz; j++)
-	  P.m[i][j] = m[i][j] * x;
+        for(int j = 0; j<=sz; j++)
+          P.m[i][j] = m[i][j] * x;
       return P;
     }
     Matrix operator/(double x) const {
@@ -331,8 +332,8 @@ public:
     Matrix transpose() const {
       Matrix T;
       for(int i = 1; i<=sz; i++)
-	for(int j = 1; j<=sz; j++)
-	  T.m[j][i] = m[i][j];
+        for(int j = 1; j<=sz; j++)
+          T.m[j][i] = m[i][j];
       return T;
     }
   };
@@ -374,13 +375,13 @@ public:
 
     int align_check() {
       return
-	(H1H2.align_check()  << 0) |
-	(H1xH2.align_check() << 1) |
-	(H1yH2.align_check() << 2) |
-	(H1zH2.align_check() << 3) |
-	(H1H2x.align_check() << 4) |
-	(H1H2y.align_check() << 5) |
-	(H1H2z.align_check() << 6) ;
+        (H1H2.align_check()  << 0) |
+        (H1xH2.align_check() << 1) |
+        (H1yH2.align_check() << 2) |
+        (H1zH2.align_check() << 3) |
+        (H1H2x.align_check() << 4) |
+        (H1H2y.align_check() << 5) |
+        (H1H2z.align_check() << 6) ;
     }
 
     void zero() {
@@ -396,18 +397,18 @@ public:
   void make_bond(const double xx[][3],int i,int j,bond_data *bptr);
   void make_triplet(bond_data *ij_bond,bond_data *ik_bond,triplet_data *triptr);
   triplet_data *get_triplet(const double xx[][3],int i,int j,int k,
-			    Hash<bond_data,Doublet> *bhash,triplet_data *twork,
-			    double *dvir_ij_p,double *dvir_ik_p);
+                            Hash<bond_data,Doublet> *bhash,triplet_data *twork,
+                            double *dvir_ij_p,double *dvir_ik_p);
 
   int c1_outside(const double a[3],
-		 int triclinic,const double alpha[3]) {
+                 int triclinic,const double alpha[3]) {
     const double stol = 1e-5;
 
     if(triclinic) {
       for(int p = 0; p<3; p++) {
-	double cog = a[p];
-	if(cog < domain->sublo_lamda[p]-0.5*rmax*alpha[p]-stol) return 1;
-	if(cog > domain->subhi_lamda[p]+0.5*rmax*alpha[p]+stol) return 1;
+        double cog = a[p];
+        if(cog < domain->sublo_lamda[p]-0.5*rmax*alpha[p]-stol) return 1;
+        if(cog > domain->subhi_lamda[p]+0.5*rmax*alpha[p]+stol) return 1;
       }
 
     } else {
@@ -415,63 +416,63 @@ public:
 
 
       for(int p = 0; p<3; p++) {
-	double cog = a[p];
-	if(cog < domain->sublo[p]-0.5*rmax-stol) return 1;
-	if(cog > domain->subhi[p]+0.5*rmax+stol) return 1;
+        double cog = a[p];
+        if(cog < domain->sublo[p]-0.5*rmax-stol) return 1;
+        if(cog > domain->subhi[p]+0.5*rmax+stol) return 1;
 
-	if(cog < domain->sublo[p]-stol) {
-	  double t = cog - (domain->sublo[p]-stol);
-	  rout = rout + t*t;
-	} else if(cog > domain->subhi[p]+stol) {
-	  double t = cog - (domain->subhi[p]+stol);
-	  rout = rout + t*t;
-	}
+        if(cog < domain->sublo[p]-stol) {
+          double t = cog - (domain->sublo[p]-stol);
+          rout = rout + t*t;
+        } else if(cog > domain->subhi[p]+stol) {
+          double t = cog - (domain->subhi[p]+stol);
+          rout = rout + t*t;
+        }
 
       }
 
       if(rout > 0.25*rmax*rmax)
-	return 1;
+        return 1;
     }
 
     return 0;
   }
   int c2_outside(const double a[3],const double b[3],
-		 int triclinic,const double alpha[3]) {
+                 int triclinic,const double alpha[3]) {
     const double stol = 1e-5;
 
     if(triclinic) {
       for(int p = 0; p<3; p++) {
-	double cog = 0.5*(a[p] + b[p]);
-	if(cog < domain->sublo_lamda[p]-0.5*rcrit*alpha[p]-stol) return 1;
-	if(cog > domain->subhi_lamda[p]+0.5*rcrit*alpha[p]+stol) return 1;
+        double cog = 0.5*(a[p] + b[p]);
+        if(cog < domain->sublo_lamda[p]-0.5*rcrit*alpha[p]-stol) return 1;
+        if(cog > domain->subhi_lamda[p]+0.5*rcrit*alpha[p]+stol) return 1;
       }
     } else {
       double rout = 0.0;
 
       for(int p = 0; p<3; p++) {
-	double cog = 0.5*(a[p] + b[p]);
-	if(cog < domain->sublo[p]-0.5*rcrit-stol) return 1;
-	if(cog > domain->subhi[p]+0.5*rcrit+stol) return 1;
+        double cog = 0.5*(a[p] + b[p]);
+        if(cog < domain->sublo[p]-0.5*rcrit-stol) return 1;
+        if(cog > domain->subhi[p]+0.5*rcrit+stol) return 1;
 
-	if(cog < domain->sublo[p]-stol) {
-	  double t = cog - (domain->sublo[p]-stol);
-	  rout = rout + t*t;
-	} else if(cog > domain->subhi[p]+stol) {
-	  double t = cog - (domain->subhi[p]+stol);
-	  rout = rout + t*t;
-	}
+        if(cog < domain->sublo[p]-stol) {
+          double t = cog - (domain->sublo[p]-stol);
+          rout = rout + t*t;
+        } else if(cog > domain->subhi[p]+stol) {
+          double t = cog - (domain->subhi[p]+stol);
+          rout = rout + t*t;
+        }
 
       }
 
       if(rout > 0.25*rcrit*rcrit)
-	return 1;
+        return 1;
     }
 
     return 0;
   }
   double get_weight(const int triclinic,
-		    const double a[3] = 0,const double b[3] = 0,
-		    const double c[3] = 0,const double d[3] = 0) {
+                    const double a[3] = 0,const double b[3] = 0,
+                    const double c[3] = 0,const double d[3] = 0) {
     const double
       *s0 = triclinic ? domain->sublo_lamda : domain->sublo,
       *s1 = triclinic ? domain->subhi_lamda : domain->subhi;
@@ -498,46 +499,46 @@ public:
   }
 
   void force_debug_3t(double xx[][3],
-		      int i0,int j0,int k0,
-		      int i ,int j ,int k ,
-		      double dfix,double dfiy,double dfiz,
-		      double dfjx,double dfjy,double dfjz,
-		      double dfkx,double dfky,double dfkz);
+                      int i0,int j0,int k0,
+                      int i ,int j ,int k ,
+                      double dfix,double dfiy,double dfiz,
+                      double dfjx,double dfjy,double dfjz,
+                      double dfkx,double dfky,double dfkz);
 
   void force_debug_3v(double xx[][3],
-		      int i0,int j0,int k0,
-		      int i ,int j ,int k ,
-		      double dfix,double dfiy,double dfiz,
-		      double dfjx,double dfjy,double dfjz,
-		      double dfkx,double dfky,double dfkz);
+                      int i0,int j0,int k0,
+                      int i ,int j ,int k ,
+                      double dfix,double dfiy,double dfiz,
+                      double dfjx,double dfjy,double dfjz,
+                      double dfkx,double dfky,double dfkz);
 
   void force_debug_4(double xx[][3],
-		     int i0,int j0,int k0,int m0,
-		     int i ,int j ,int k ,int m ,
-		     double dfix,double dfiy,double dfiz,
-		     double dfjx,double dfjy,double dfjz,
-		     double dfkx,double dfky,double dfkz,
-		     double dfmx,double dfmy,double dfmz);
+                     int i0,int j0,int k0,int m0,
+                     int i ,int j ,int k ,int m ,
+                     double dfix,double dfiy,double dfiz,
+                     double dfjx,double dfjy,double dfjz,
+                     double dfkx,double dfky,double dfkz,
+                     double dfmx,double dfmy,double dfmz);
 
   double numderiv3t(double xx[][3],int i,int j,int k,int p);
   double numderiv3v(double xx[][3],int i,int j,int k,int p,int ipert);
   double numderiv4(double xx[][3],int i,int j,int k,int m,int p);
   void compute_x(const int *nnei,const int * const *nlist,
-		 double *e_s,double *e_p,double *e_t,double *e_q,
-		 int evflag,int newton_pair);
+                 double *e_s,double *e_p,double *e_t,double *e_q,
+                 int evflag,int newton_pair);
 
   /* Reimplementation of bond matrix computation */
   void fl_deriv_new(double r,double ri,double xhat,double yhat,double zhat,
-		    double &fl_0,double &fl_x,double &fl_y,double &fl_z,
-		    double &fl_rp,double &fl_p1,double &fl_r0,double &fl_al);
+                    double &fl_0,double &fl_x,double &fl_y,double &fl_z,
+                    double &fl_rp,double &fl_p1,double &fl_r0,double &fl_al);
   void hamltn_5_raw(const double xin,const double yin,const double zin,
-		    double M [8][8],double Mx[8][8],
-		    double My[8][8],double Mz[8][8],
-		    double *fl_deriv_sum_p);
+                    double M [8][8],double Mx[8][8],
+                    double My[8][8],double Mz[8][8],
+                    double *fl_deriv_sum_p);
   void hamltn_7_raw(const double xin,const double yin,const double zin,
-		    double M [8][8],double Mx[8][8],
-		    double My[8][8],double Mz[8][8],
-		    double *fl_deriv_sum_p);
+                    double M [8][8],double Mx[8][8],
+                    double My[8][8],double Mz[8][8],
+                    double *fl_deriv_sum_p);
   /* * */
   // Old matrix routines, only used in force debug routines.
 
@@ -546,9 +547,9 @@ public:
     Matrix h;
     for(int l = 1; l <= lmax; l++) {
       for(int n = 1; n <= lmax; n++) {
-	h.m[l][n] = 0.0;
-	for(int m = 1; m <= lmax; m++)
-	  h.m[l][n] += ha.m[l][m] * hb.m[m][n];
+        h.m[l][n] = 0.0;
+        for(int m = 1; m <= lmax; m++)
+          h.m[l][n] += ha.m[l][m] * hb.m[m][n];
       }
     }
     return h;
@@ -560,7 +561,7 @@ public:
     for(int n = 1; n <= lmax; n++) {
       double cquan = 0.0;
       for(int m = 1; m <= lmax; m++)
-	cquan += ha.m[n][m] * hb.m[m][n];
+        cquan += ha.m[n][m] * hb.m[m][n];
       zquan += cquan;
     }
     return zquan;
@@ -572,32 +573,32 @@ public:
       int i,j,k;
 
       if(lmax == 5) {
-	const int n = 5;
-	for(i = 1; i<=n; i++)
-	  for(j = 1; j<=n; j++) {
-	    double s = 0.0;
-	    for(k = 1; k<=n; k++)
-	      s = s + a.m[i][k]*b.m[j][k];
-	    c.m[i][j] = s;
-	      }
+        const int n = 5;
+        for(i = 1; i<=n; i++)
+          for(j = 1; j<=n; j++) {
+            double s = 0.0;
+            for(k = 1; k<=n; k++)
+              s = s + a.m[i][k]*b.m[j][k];
+            c.m[i][j] = s;
+              }
       } else if(lmax == 7) {
-	const int n = 7;
-	for(i = 1; i<=n; i++)
-	  for(j = 1; j<=n; j++) {
-	    double s = 0.0;
-	    for(k = 1; k<=n; k++)
-	      s = s + a.m[i][k]*b.m[j][k];
-	    c.m[i][j] = s;
-	  }
+        const int n = 7;
+        for(i = 1; i<=n; i++)
+          for(j = 1; j<=n; j++) {
+            double s = 0.0;
+            for(k = 1; k<=n; k++)
+              s = s + a.m[i][k]*b.m[j][k];
+            c.m[i][j] = s;
+          }
       } else {
-	const int n = lmax;
-	for(i = 1; i<=n; i++)
-	  for(j = 1; j<=n; j++) {
-	    double s = 0.0;
-	    for(k = 1; k<=n; k++)
-	      s = s + a.m[i][k]*b.m[j][k];
-	    c.m[i][j] = s;
-	  }
+        const int n = lmax;
+        for(i = 1; i<=n; i++)
+          for(j = 1; j<=n; j++) {
+            double s = 0.0;
+            for(k = 1; k<=n; k++)
+              s = s + a.m[i][k]*b.m[j][k];
+            c.m[i][j] = s;
+          }
       }
     }
 
@@ -608,7 +609,7 @@ public:
 
     for(i = 0; i<n; i++)
       for(j = 1; j<=n; j++)
-	s = s + A[i][j]*B[i][j];
+        s = s + A[i][j]*B[i][j];
     return s;
   }
   inline double transtrace(const Matrix& a,const Matrix& b) const
@@ -617,25 +618,25 @@ public:
       double s = 0.0;
 
       if(linalg.single)
-	return transtrace_s((const float (*)[8]) &a.m[1][0],(const float (*)[8]) &b.m[1][0]);
+        return transtrace_s((const float (*)[8]) &a.m[1][0],(const float (*)[8]) &b.m[1][0]);
 
       //printf("Calling transtrace... That is shit\n");
 
       if(lmax == 5) {
-	const int n = 5;
-	for(i = 1; i<=n; i++)
-	  for(k = 1; k<=n; k++)
-	    s = s + a.m[i][k]*b.m[i][k];
+        const int n = 5;
+        for(i = 1; i<=n; i++)
+          for(k = 1; k<=n; k++)
+            s = s + a.m[i][k]*b.m[i][k];
       } else if(lmax == 7) {
-	const int n = 7;
-	for(i = 1; i<=n; i++)
-	  for(k = 1; k<=n; k++)
-	    s = s + a.m[i][k]*b.m[i][k];
+        const int n = 7;
+        for(i = 1; i<=n; i++)
+          for(k = 1; k<=n; k++)
+            s = s + a.m[i][k]*b.m[i][k];
       } else {
-	const int n = lmax;
-	for(i = 1; i<=n; i++)
-	  for(k = 1; k<=n; k++)
-	    s = s + a.m[i][k]*b.m[i][k];
+        const int n = lmax;
+        for(i = 1; i<=n; i++)
+          for(k = 1; k<=n; k++)
+            s = s + a.m[i][k]*b.m[i][k];
       }
       return s;
     }
diff --git a/src/USER-MISC/angle_cosine_shift.cpp b/src/USER-MISC/angle_cosine_shift.cpp
index 18c87c81e3..b18ddc79d3 100644
--- a/src/USER-MISC/angle_cosine_shift.cpp
+++ b/src/USER-MISC/angle_cosine_shift.cpp
@@ -15,9 +15,9 @@
    Contributing author: Carsten Svaneborg, science@zqex.dk
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "angle_cosine_shift.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/USER-MISC/angle_cosine_shift_exp.cpp b/src/USER-MISC/angle_cosine_shift_exp.cpp
index 8c6282de20..79cb0fea7c 100644
--- a/src/USER-MISC/angle_cosine_shift_exp.cpp
+++ b/src/USER-MISC/angle_cosine_shift_exp.cpp
@@ -15,9 +15,9 @@
    Contributing author: Carsten Svaneborg, science@zqex.dk
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "angle_cosine_shift_exp.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/USER-MISC/angle_dipole.cpp b/src/USER-MISC/angle_dipole.cpp
index 781da46869..0956ba3b8f 100644
--- a/src/USER-MISC/angle_dipole.cpp
+++ b/src/USER-MISC/angle_dipole.cpp
@@ -15,9 +15,9 @@
    Contributing authors: Mario Orsi & Wei Ding (QMUL), m.orsi@qmul.ac.uk
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "angle_dipole.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/USER-MISC/angle_fourier.cpp b/src/USER-MISC/angle_fourier.cpp
index 8f5074ff5d..dcf5080431 100644
--- a/src/USER-MISC/angle_fourier.cpp
+++ b/src/USER-MISC/angle_fourier.cpp
@@ -16,9 +16,9 @@
    [ based on angle_cosine_squared.cpp Naveen Michaud-Agrawal (Johns Hopkins U)]
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "angle_fourier.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/USER-MISC/angle_fourier_simple.cpp b/src/USER-MISC/angle_fourier_simple.cpp
index 615556bbe7..bbe3f8520b 100644
--- a/src/USER-MISC/angle_fourier_simple.cpp
+++ b/src/USER-MISC/angle_fourier_simple.cpp
@@ -16,9 +16,9 @@
    [ based on angle_cosine_squared.cpp Naveen Michaud-Agrawal (Johns Hopkins U)]
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "angle_fourier_simple.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/USER-MISC/angle_quartic.cpp b/src/USER-MISC/angle_quartic.cpp
index 21a96100aa..5c5f3411e4 100644
--- a/src/USER-MISC/angle_quartic.cpp
+++ b/src/USER-MISC/angle_quartic.cpp
@@ -16,9 +16,9 @@
    [ based on angle_harmonic.cpp]
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "angle_quartic.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/USER-MISC/bond_harmonic_shift.cpp b/src/USER-MISC/bond_harmonic_shift.cpp
index c7e4444cce..fdd3111783 100644
--- a/src/USER-MISC/bond_harmonic_shift.cpp
+++ b/src/USER-MISC/bond_harmonic_shift.cpp
@@ -15,12 +15,11 @@
    Contributing author: Carsten Svaneborg, science@zqex.dk
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "bond_harmonic_shift.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/USER-MISC/bond_harmonic_shift_cut.cpp b/src/USER-MISC/bond_harmonic_shift_cut.cpp
index 5b396f5d72..0688cb428a 100644
--- a/src/USER-MISC/bond_harmonic_shift_cut.cpp
+++ b/src/USER-MISC/bond_harmonic_shift_cut.cpp
@@ -15,12 +15,11 @@
    Contributing author: Carsten Svaneborg, science@zqex.dk
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "bond_harmonic_shift_cut.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
diff --git a/src/USER-MISC/compute_cnp_atom.cpp b/src/USER-MISC/compute_cnp_atom.cpp
index 6fa16f1a9a..ba97be25d4 100644
--- a/src/USER-MISC/compute_cnp_atom.cpp
+++ b/src/USER-MISC/compute_cnp_atom.cpp
@@ -21,11 +21,10 @@
    branicio@usc.edu
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdlib>
-#include <cmath>
-
 #include "compute_cnp_atom.h"
+#include <mpi.h>
+#include <cstring>
+#include <cmath>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/USER-MISC/compute_entropy_atom.cpp b/src/USER-MISC/compute_entropy_atom.cpp
index 0367d7fe6d..00f7e6dc8b 100644
--- a/src/USER-MISC/compute_entropy_atom.cpp
+++ b/src/USER-MISC/compute_entropy_atom.cpp
@@ -15,10 +15,9 @@
    Contributing author: Pablo Piaggi (EPFL Lausanne)
 ------------------------------------------------------------------------- */
 
+#include "compute_entropy_atom.h"
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
-#include "compute_entropy_atom.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
@@ -28,13 +27,11 @@
 #include "force.h"
 #include "pair.h"
 #include "comm.h"
-#include "math_extra.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
 #include "domain.h"
 
-
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
diff --git a/src/USER-MISC/compute_pressure_cylinder.cpp b/src/USER-MISC/compute_pressure_cylinder.cpp
index c250eaf677..6d2509d685 100644
--- a/src/USER-MISC/compute_pressure_cylinder.cpp
+++ b/src/USER-MISC/compute_pressure_cylinder.cpp
@@ -11,10 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstring>
-#include <cstdlib>
 #include "compute_pressure_cylinder.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "update.h"
 #include "force.h"
@@ -22,7 +21,6 @@
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "neigh_list.h"
-#include "group.h"
 #include "memory.h"
 #include "error.h"
 #include "citeme.h"
diff --git a/src/USER-MISC/compute_pressure_grem.cpp b/src/USER-MISC/compute_pressure_grem.cpp
index 087c01bd8e..ba949727b0 100644
--- a/src/USER-MISC/compute_pressure_grem.cpp
+++ b/src/USER-MISC/compute_pressure_grem.cpp
@@ -11,17 +11,13 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <cstring>
-#include <cstdlib>
 #include "compute_pressure_grem.h"
-#include "atom.h"
+#include <cstring>
 #include "update.h"
 #include "domain.h"
 #include "modify.h"
 #include "fix.h"
 #include "force.h"
-#include "pair.h"
 #include "kspace.h"
 #include "error.h"
 
diff --git a/src/USER-MISC/compute_stress_mop.cpp b/src/USER-MISC/compute_stress_mop.cpp
index cb2a0b9713..2f932321e1 100644
--- a/src/USER-MISC/compute_stress_mop.cpp
+++ b/src/USER-MISC/compute_stress_mop.cpp
@@ -15,18 +15,14 @@
   Contributing Authors : Romain Vermorel (LFCR), Laurent Joly (ULyon)
   --------------------------------------------------------------------------*/
 
+#include "compute_stress_mop.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 
-#include "compute_stress_mop.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
-#include "group.h"
-#include "modify.h"
-#include "fix.h"
 #include "neighbor.h"
 #include "force.h"
 #include "pair.h"
diff --git a/src/USER-MISC/compute_stress_mop_profile.cpp b/src/USER-MISC/compute_stress_mop_profile.cpp
index 5499a37a46..5f6d0a36b2 100644
--- a/src/USER-MISC/compute_stress_mop_profile.cpp
+++ b/src/USER-MISC/compute_stress_mop_profile.cpp
@@ -15,18 +15,14 @@
   Contributing Authors : Romain Vermorel (LFCR), Laurent Joly (ULyon)
   --------------------------------------------------------------------------*/
 
+#include "compute_stress_mop_profile.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
 
-#include "compute_stress_mop_profile.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
-#include "group.h"
-#include "modify.h"
-#include "fix.h"
 #include "neighbor.h"
 #include "force.h"
 #include "pair.h"
diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp
index 36093bd1e1..94c6115186 100644
--- a/src/USER-MISC/compute_temp_rotate.cpp
+++ b/src/USER-MISC/compute_temp_rotate.cpp
@@ -15,16 +15,13 @@
    Contributing author: Laurent Joly (U Lyon, France), ljoly.ulyon@gmail.com
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <cstdlib>
-#include <cstring>
 #include "compute_temp_rotate.h"
+#include <mpi.h>
 #include "atom.h"
 #include "update.h"
 #include "force.h"
 #include "group.h"
 #include "domain.h"
-#include "lattice.h"
 #include "error.h"
 #include "memory.h"
 
diff --git a/src/USER-MISC/dihedral_cosine_shift_exp.cpp b/src/USER-MISC/dihedral_cosine_shift_exp.cpp
index c411ea8150..820dfabdeb 100644
--- a/src/USER-MISC/dihedral_cosine_shift_exp.cpp
+++ b/src/USER-MISC/dihedral_cosine_shift_exp.cpp
@@ -15,14 +15,12 @@
    Contributing author: Carsten Svaneborg, science@zqex.dk
 ------------------------------------------------------------------------- */
 
+#include "dihedral_cosine_shift_exp.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
-#include "dihedral_cosine_shift_exp.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "memory.h"
diff --git a/src/USER-MISC/dihedral_fourier.cpp b/src/USER-MISC/dihedral_fourier.cpp
index af86259c01..7cc250b1a8 100644
--- a/src/USER-MISC/dihedral_fourier.cpp
+++ b/src/USER-MISC/dihedral_fourier.cpp
@@ -16,16 +16,13 @@
    [ based on dihedral_charmm.cpp Paul Crozier (SNL) ]
 ------------------------------------------------------------------------- */
 
+#include "dihedral_fourier.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
-#include "dihedral_fourier.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
-#include "pair.h"
 #include "update.h"
 #include "math_const.h"
 #include "memory.h"
diff --git a/src/USER-MISC/dihedral_nharmonic.cpp b/src/USER-MISC/dihedral_nharmonic.cpp
index ea2b76f415..f1e0018689 100644
--- a/src/USER-MISC/dihedral_nharmonic.cpp
+++ b/src/USER-MISC/dihedral_nharmonic.cpp
@@ -16,12 +16,11 @@
    [ based on dihedral_multi_harmonic.cpp Mathias Puetz (SNL) and friends ]
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "dihedral_nharmonic.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "update.h"
diff --git a/src/USER-MISC/dihedral_quadratic.cpp b/src/USER-MISC/dihedral_quadratic.cpp
index 8436e73c5c..02effc2f4f 100644
--- a/src/USER-MISC/dihedral_quadratic.cpp
+++ b/src/USER-MISC/dihedral_quadratic.cpp
@@ -16,12 +16,11 @@
    [ based on dihedral_helix.cpp Paul Crozier (SNL) ]
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "dihedral_quadratic.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "update.h"
diff --git a/src/USER-MISC/dihedral_spherical.cpp b/src/USER-MISC/dihedral_spherical.cpp
index 3b30121551..78d45f923d 100644
--- a/src/USER-MISC/dihedral_spherical.cpp
+++ b/src/USER-MISC/dihedral_spherical.cpp
@@ -17,22 +17,19 @@
      and Paul Crozier (SNL) ]
 ------------------------------------------------------------------------- */
 
+#include "dihedral_spherical.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cassert>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "domain.h"
 #include "force.h"
-#include "pair.h"
-#include "update.h"
 #include "math_const.h"
 #include "math_extra.h"
 #include "memory.h"
 #include "error.h"
-#include "dihedral_spherical.h"
 
 using namespace std;
 using namespace LAMMPS_NS;
diff --git a/src/USER-MISC/dihedral_table.cpp b/src/USER-MISC/dihedral_table.cpp
index a97ae3649f..7fa871d3be 100644
--- a/src/USER-MISC/dihedral_table.cpp
+++ b/src/USER-MISC/dihedral_table.cpp
@@ -17,21 +17,20 @@
                           the "tridiag.c" written by Gerard Jungman for GSL
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
+#include <cctype>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include <cassert>
 #include <string>
-#include <fstream>
-#include <iostream>
-#include <sstream>
+#include <sstream>  // IWYU pragma: keep
+#include <fstream>  // IWYU pragma: keep
 
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "domain.h"
 #include "force.h"
-#include "update.h"
 #include "memory.h"
 #include "error.h"
 #include "dihedral_table.h"
diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp
index 18a645cd75..71f9ea0df1 100644
--- a/src/USER-MISC/dihedral_table_cut.cpp
+++ b/src/USER-MISC/dihedral_table_cut.cpp
@@ -16,25 +16,23 @@
    Based on tabulated dihedral (dihedral_table.cpp) by Andrew Jewett
 ------------------------------------------------------------------------- */
 
+#include "dihedral_table_cut.h"
+#include <mpi.h>
+#include <cctype>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include <cassert>
 #include <string>
-#include <fstream>
-#include <iostream>
-#include <sstream>
+#include <fstream>  // IWYU pragma: keep
+#include <sstream>  // IWYU pragma: keep
 
-#include "dihedral_table_cut.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "update.h"
-#include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "citeme.h"
 #include "math_const.h"
-#include "math_extra.h"
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
@@ -42,8 +40,6 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 using namespace std;
-using namespace MathExtra;
-
 
 static const char cite_dihedral_tablecut[] =
   "dihedral_style  table/cut  command:\n\n"
diff --git a/src/USER-MISC/fix_addtorque.cpp b/src/USER-MISC/fix_addtorque.cpp
index 2cd1ac7527..665f1d4a60 100644
--- a/src/USER-MISC/fix_addtorque.cpp
+++ b/src/USER-MISC/fix_addtorque.cpp
@@ -15,9 +15,9 @@
    Contributing author: Laurent Joly (U Lyon, France), ljoly.ulyon@gmail.com
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdlib>
 #include "fix_addtorque.h"
+#include <mpi.h>
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
@@ -25,7 +25,6 @@
 #include "respa.h"
 #include "input.h"
 #include "variable.h"
-#include "memory.h"
 #include "error.h"
 #include "group.h"
 #include "force.h"
diff --git a/src/USER-MISC/fix_ave_correlate_long.cpp b/src/USER-MISC/fix_ave_correlate_long.cpp
index dc52d94b14..b1bcc07fa7 100644
--- a/src/USER-MISC/fix_ave_correlate_long.cpp
+++ b/src/USER-MISC/fix_ave_correlate_long.cpp
@@ -21,11 +21,12 @@
    see J. Chem. Phys. 133, 154103 (2010)
 ------------------------------------------------------------------------- */
 
+#include "fix_ave_correlate_long.h"
+#include <mpi.h>
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
 #include <unistd.h>
-#include "fix_ave_correlate_long.h"
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index c641912db6..ef23f98d64 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -15,11 +15,10 @@ See the README file in the top-level LAMMPS directory.
 Contributing Author: Jacob Gissinger (jacob.gissinger@colorado.edu)
 ------------------------------------------------------------------------- */
 
+#include "fix_bond_react.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
-#include "fix_bond_react.h"
 #include "update.h"
 #include "modify.h"
 #include "respa.h"
diff --git a/src/USER-MISC/fix_electron_stopping.cpp b/src/USER-MISC/fix_electron_stopping.cpp
index 0831ebcf89..2130f07420 100644
--- a/src/USER-MISC/fix_electron_stopping.cpp
+++ b/src/USER-MISC/fix_electron_stopping.cpp
@@ -16,16 +16,14 @@
    Information: k.avchachov@gmail.com
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstring>
 #include "fix_electron_stopping.h"
+#include <cmath>
+#include <cstring>
 #include "mpi.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
 #include "region.h"
-#include "group.h"
 #include "force.h"
 #include "fix.h"
 #include "memory.h"
diff --git a/src/USER-MISC/fix_ffl.cpp b/src/USER-MISC/fix_ffl.cpp
index 9ab113aeaa..a245b6b4e5 100644
--- a/src/USER-MISC/fix_ffl.cpp
+++ b/src/USER-MISC/fix_ffl.cpp
@@ -18,31 +18,21 @@
 
 /* ----------------------------------------------------------------------
    Contributing authors: Lionel Constantin (EPFL), David M. Wilkins (EPFL),
-			 Michele Ceriotti (EPFL)
+                         Michele Ceriotti (EPFL)
 ------------------------------------------------------------------------- */
 
+#include "fix_ffl.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
-#include "fix_ffl.h"
-#include "math_extra.h"
 #include "atom.h"
-#include "atom_vec_ellipsoid.h"
 #include "force.h"
 #include "update.h"
-#include "modify.h"
-#include "compute.h"
-#include "domain.h"
-#include "region.h"
 #include "respa.h"
 #include "comm.h"
-#include "input.h"
-#include "variable.h"
 #include "random_mars.h"
 #include "memory.h"
 #include "error.h"
-#include "group.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-MISC/fix_filter_corotate.cpp b/src/USER-MISC/fix_filter_corotate.cpp
index f6cc1c435f..bfc5f58f93 100644
--- a/src/USER-MISC/fix_filter_corotate.cpp
+++ b/src/USER-MISC/fix_filter_corotate.cpp
@@ -16,30 +16,25 @@
      some subroutines are from fix_shake.cpp
    ------------------------------------------------------------------------- */
 
+#include "fix_filter_corotate.h"
 #include <mpi.h>
+#include <cctype>
+#include <cmath>
 #include <cstring>
 #include <cstdlib>
-#include "fix_filter_corotate.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "bond.h"
+#include "comm.h"
+#include "domain.h"
 #include "angle.h"
+#include "bond.h"
 #include "math_const.h"
 #include "update.h"
 #include "modify.h"
-#include "domain.h"
-#include "region.h"
 #include "memory.h"
 #include "error.h"
 #include "force.h"
-#include "comm.h"
-#include "error.h"
-#include "memory.h"
-#include "domain.h"
-#include "integrate.h"
 #include "respa.h"
-#include "neighbor.h"
 #include "citeme.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-MISC/fix_flow_gauss.cpp b/src/USER-MISC/fix_flow_gauss.cpp
index b6366ec509..70be1f1e45 100644
--- a/src/USER-MISC/fix_flow_gauss.cpp
+++ b/src/USER-MISC/fix_flow_gauss.cpp
@@ -16,13 +16,12 @@
    Joel.Eaves@Colorado.edu
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
-#include <cstring>
 #include "fix_flow_gauss.h"
+#include <mpi.h>
+#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "group.h"
-#include "comm.h"
 #include "update.h"
 #include "domain.h"
 #include "error.h"
diff --git a/src/USER-MISC/fix_gle.cpp b/src/USER-MISC/fix_gle.cpp
index 01da7f87cf..b8bdc66d08 100644
--- a/src/USER-MISC/fix_gle.cpp
+++ b/src/USER-MISC/fix_gle.cpp
@@ -16,28 +16,19 @@
                          Axel Kohylmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "fix_gle.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
-#include "fix_gle.h"
-#include "math_extra.h"
 #include "atom.h"
-#include "atom_vec_ellipsoid.h"
 #include "force.h"
 #include "update.h"
-#include "modify.h"
-#include "compute.h"
-#include "domain.h"
-#include "region.h"
 #include "respa.h"
 #include "comm.h"
-#include "input.h"
-#include "variable.h"
 #include "random_mars.h"
 #include "memory.h"
 #include "error.h"
-#include "group.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-MISC/fix_grem.cpp b/src/USER-MISC/fix_grem.cpp
index 635acf705c..4272740068 100644
--- a/src/USER-MISC/fix_grem.cpp
+++ b/src/USER-MISC/fix_grem.cpp
@@ -22,19 +22,14 @@
                          Tom Keyes (Boston University)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdlib>
-#include <cmath>
-#include "comm.h"
 #include "fix_grem.h"
+#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
 #include "modify.h"
 #include "domain.h"
-#include "input.h"
 #include "compute.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-MISC/fix_ipi.cpp b/src/USER-MISC/fix_ipi.cpp
index 32892d87a8..08b39ee89b 100644
--- a/src/USER-MISC/fix_ipi.cpp
+++ b/src/USER-MISC/fix_ipi.cpp
@@ -15,15 +15,12 @@
    Contributing author: Michele Ceriotti (EPFL), Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <cstdio>
-#include <cstring>
-#include <cstdlib>
 #include "fix_ipi.h"
+#include <mpi.h>
+#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
-#include "respa.h"
 #include "error.h"
 #include "kspace.h"
 #include "modify.h"
@@ -32,8 +29,6 @@
 #include "neighbor.h"
 #include "irregular.h"
 #include "domain.h"
-#include "compute_pressure.h"
-#include <errno.h>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-MISC/fix_nvk.cpp b/src/USER-MISC/fix_nvk.cpp
index 2ac2a7c9fc..410a269f8c 100644
--- a/src/USER-MISC/fix_nvk.cpp
+++ b/src/USER-MISC/fix_nvk.cpp
@@ -15,18 +15,16 @@
      Contributing author: Efrem Braun (UC Berkeley)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstring>
 #include "fix_nvk.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
 #include "respa.h"
 #include "error.h"
-#include "compute.h"
 #include "math_extra.h"
-#include "domain.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-MISC/fix_pimd.cpp b/src/USER-MISC/fix_pimd.cpp
index 3929d47d6b..8f790f0a59 100644
--- a/src/USER-MISC/fix_pimd.cpp
+++ b/src/USER-MISC/fix_pimd.cpp
@@ -21,10 +21,11 @@
    Version      1.0
 ------------------------------------------------------------------------- */
 
+#include "fix_pimd.h"
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
-#include "fix_pimd.h"
 #include "universe.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-MISC/fix_rhok.cpp b/src/USER-MISC/fix_rhok.cpp
index 6a6e71ebaa..c638adf6a4 100644
--- a/src/USER-MISC/fix_rhok.cpp
+++ b/src/USER-MISC/fix_rhok.cpp
@@ -13,12 +13,11 @@
    Contributing author: Ulf R. Pedersen, ulf@urp.dk
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstdlib>
+#include "fix_rhok.h"
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
 
-#include "fix_rhok.h"
 #include "atom.h"
 #include "domain.h"
 #include "error.h"
diff --git a/src/USER-MISC/fix_smd.cpp b/src/USER-MISC/fix_smd.cpp
index cbebdebdbf..32c040c2b4 100644
--- a/src/USER-MISC/fix_smd.cpp
+++ b/src/USER-MISC/fix_smd.cpp
@@ -16,10 +16,10 @@
    based on fix spring by: Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
 #include "fix_smd.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "update.h"
diff --git a/src/USER-MISC/fix_srp.cpp b/src/USER-MISC/fix_srp.cpp
index ebc161ff99..c0db252db4 100644
--- a/src/USER-MISC/fix_srp.cpp
+++ b/src/USER-MISC/fix_srp.cpp
@@ -15,9 +15,10 @@
    Contributing authors: Timothy Sirk (ARL), Pieter in't Veld (BASF)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdlib>
 #include "fix_srp.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "domain.h"
@@ -635,11 +636,11 @@ void FixSRP::restart(char *buf)
 int FixSRP::modify_param(int /*narg*/, char **arg)
 {
   if (strcmp(arg[0],"btype") == 0) {
-    btype = atoi(arg[1]);
+    btype = force->inumeric(FLERR,arg[1]);
     return 2;
   }
   if (strcmp(arg[0],"bptype") == 0) {
-    bptype = atoi(arg[1]);
+    bptype = force->inumeric(FLERR,arg[1]);
     return 2;
   }
   return 0;
diff --git a/src/USER-MISC/fix_ti_spring.cpp b/src/USER-MISC/fix_ti_spring.cpp
index 305e29e033..8481b34a6b 100644
--- a/src/USER-MISC/fix_ti_spring.cpp
+++ b/src/USER-MISC/fix_ti_spring.cpp
@@ -18,9 +18,9 @@
              Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
-#include <cstring>
 #include "fix_ti_spring.h"
+#include <mpi.h>
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp
index a34c2eb42f..55526a9149 100644
--- a/src/USER-MISC/fix_ttm_mod.cpp
+++ b/src/USER-MISC/fix_ttm_mod.cpp
@@ -17,17 +17,14 @@
    Vasily Pisarev (Joint Institute for High Temperatures of RAS)
 ------------------------------------------------------------------------- */
 
-#include "lmptype.h"
+#include "fix_ttm_mod.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
-#include "fix_ttm_mod.h"
 #include "atom.h"
 #include "force.h"
 #include "update.h"
 #include "domain.h"
-#include "region.h"
 #include "respa.h"
 #include "comm.h"
 #include "random_mars.h"
diff --git a/src/USER-MISC/fix_wall_ees.cpp b/src/USER-MISC/fix_wall_ees.cpp
index 5ca16ebdad..bd7e230472 100644
--- a/src/USER-MISC/fix_wall_ees.cpp
+++ b/src/USER-MISC/fix_wall_ees.cpp
@@ -15,21 +15,13 @@
    Contributing author:  Abdoreza Ershadinia, a.ershadinia at gmail.com
 ------------------------------------------------------------------------- */
 
+#include "fix_wall_ees.h"
 #include <cmath>
 #include "math_extra.h"
-#include "fix_wall_ees.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "atom_vec_ellipsoid.h"
-#include "domain.h"
-#include "region.h"
-#include "force.h"
-#include "lattice.h"
-#include "update.h"
-#include "output.h"
-#include "respa.h"
 #include "error.h"
-#include "math_extra.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-MISC/fix_wall_region_ees.cpp b/src/USER-MISC/fix_wall_region_ees.cpp
index 33bf636e64..5c6bb1874b 100644
--- a/src/USER-MISC/fix_wall_region_ees.cpp
+++ b/src/USER-MISC/fix_wall_region_ees.cpp
@@ -15,19 +15,16 @@
    Contributing author:  Abdoreza Ershadinia, a.ershadinia at gmail.com
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
 #include "fix_wall_region_ees.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
-#include "atom_vec.h"
 #include "atom_vec_ellipsoid.h"
 #include "domain.h"
 #include "region.h"
 #include "force.h"
-#include "lattice.h"
 #include "update.h"
-#include "output.h"
 #include "respa.h"
 #include "error.h"
 #include "math_extra.h"

From 89af88bd10343585de91b695c0348252f109f04e Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 10 Jul 2019 08:41:27 -0600
Subject: [PATCH 455/760] more changes to robustify comm buf_send length

---
 src/atom_vec_hybrid.cpp |  3 ++
 src/comm.h              |  2 +-
 src/comm_brick.cpp      | 27 ++++++++++-------
 src/comm_tiled.cpp      | 23 +++++++++------
 src/irregular.cpp       | 64 ++++++++++++++++++++++++++++++++---------
 src/irregular.h         |  2 ++
 6 files changed, 87 insertions(+), 34 deletions(-)

diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp
index a7816efbed..d0e8ed62ed 100644
--- a/src/atom_vec_hybrid.cpp
+++ b/src/atom_vec_hybrid.cpp
@@ -95,6 +95,7 @@ void AtomVecHybrid::process_args(int narg, char **arg)
   size_data_atom = 5;
   size_data_vel = 4;
   xcol_data = 3;
+  maxexchange = 0;
 
   for (int k = 0; k < nstyles; k++) {
     if ((styles[k]->molecular == 1 && molecular == 2) ||
@@ -120,6 +121,8 @@ void AtomVecHybrid::process_args(int narg, char **arg)
     size_border += styles[k]->size_border - 6;
     size_data_atom += styles[k]->size_data_atom - 5;
     size_data_vel += styles[k]->size_data_vel - 4;
+
+    maxexchange += styles[k]->maxexchange;
   }
 
   size_velocity = 3;
diff --git a/src/comm.h b/src/comm.h
index 3367051e3c..967af0a014 100644
--- a/src/comm.h
+++ b/src/comm.h
@@ -134,7 +134,7 @@ class Comm : protected Pointers {
   int maxexchange_atom;         // contribution to maxexchange from AtomVec
   int maxexchange_fix;          // static contribution to maxexchange from Fixes
   int maxexchange_fix_dynamic;  // 1 if a fix has a dynamic contribution
-  int bufextra;                 // augment size of send buf for an exchange atom
+  int bufextra;                 // augment send buf size for an exchange atom
 
 
   int gridflag;                     // option for creating 3d grid
diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp
index 97114e5734..5c5fec47c0 100644
--- a/src/comm_brick.cpp
+++ b/src/comm_brick.cpp
@@ -109,9 +109,9 @@ void CommBrick::init_buffers()
   multilo = multihi = NULL;
   cutghostmulti = NULL;
 
-  maxsend = BUFMIN;
-  memory->create(buf_send,maxsend+bufextra,"comm:buf_send");
-  maxrecv = BUFMIN;
+  buf_send = buf_recv = NULL;
+  maxsend = maxrecv = BUFMIN;
+  grow_send(maxsend,2);
   memory->create(buf_recv,maxrecv,"comm:buf_recv");
 
   nswap = 0;
@@ -134,7 +134,7 @@ void CommBrick::init()
 
   int bufextra_old = bufextra;
   init_exchange();
-  if (bufextra > bufextra_old) grow_send(maxsend+bufextra,0);
+  if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
 
   // memory for multi-style communication
 
@@ -604,7 +604,7 @@ void CommBrick::exchange()
   if (maxexchange_fix_dynamic) {
     int bufextra_old = bufextra;
     init_exchange();
-    if (bufextra > bufextra_old) grow_send(maxsend+bufextra,0);
+    if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
   }
 
   // subbox bounds for orthogonal or triclinic
@@ -1346,18 +1346,23 @@ int CommBrick::exchange_variable(int n, double *inbuf, double *&outbuf)
 
 /* ----------------------------------------------------------------------
    realloc the size of the send buffer as needed with BUFFACTOR and bufextra
-   if flag = 1, realloc
-   if flag = 0, don't need to realloc with copy, just free/malloc
+   flag = 0, don't need to realloc with copy, just free/malloc w/ BUFFACTOR
+   flag = 1, realloc with BUFFACTOR
+   flag = 2, free/malloc w/out BUFFACTOR
 ------------------------------------------------------------------------- */
 
 void CommBrick::grow_send(int n, int flag)
 {
-  maxsend = static_cast<int> (BUFFACTOR * n);
-  if (flag)
-    memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
-  else {
+  if (flag == 0) {
+    maxsend = static_cast<int> (BUFFACTOR * n);
     memory->destroy(buf_send);
     memory->create(buf_send,maxsend+bufextra,"comm:buf_send");
+  } else if (flag == 1) {
+    maxsend = static_cast<int> (BUFFACTOR * n);
+    memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
+  } else {
+    memory->destroy(buf_send);
+    memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
   }
 }
 
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index c9f1a63fbc..2e04aa2978 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -79,9 +79,9 @@ CommTiled::~CommTiled()
 
 void CommTiled::init_buffers()
 {
-  maxsend = BUFMIN;
-  memory->create(buf_send,maxsend+bufextra,"comm:buf_send");
-  maxrecv = BUFMIN;
+  buf_send = buf_recv = NULL;
+  maxsend = maxrecv = BUFMIN;
+  grow_send(maxsend,2);
   memory->create(buf_recv,maxrecv,"comm:buf_recv");
 
   maxoverlap = 0;
@@ -1804,18 +1804,23 @@ int CommTiled::coord2proc(double *x, int &igx, int &igy, int &igz)
 
 /* ----------------------------------------------------------------------
    realloc the size of the send buffer as needed with BUFFACTOR and bufextra
-   if flag = 1, realloc
-   if flag = 0, don't need to realloc with copy, just free/malloc
+   flag = 0, don't need to realloc with copy, just free/malloc w/ BUFFACTOR
+   flag = 1, realloc with BUFFACTOR
+   flag = 2, free/malloc w/out BUFFACTOR
 ------------------------------------------------------------------------- */
 
 void CommTiled::grow_send(int n, int flag)
 {
-  maxsend = static_cast<int> (BUFFACTOR * n);
-  if (flag)
-    memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
-  else {
+  if (flag == 0) {
+    maxsend = static_cast<int> (BUFFACTOR * n);
     memory->destroy(buf_send);
     memory->create(buf_send,maxsend+bufextra,"comm:buf_send");
+  } else if (flag == 1) {
+    maxsend = static_cast<int> (BUFFACTOR * n);
+    memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
+  } else {
+    memory->destroy(buf_send);
+    memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
   }
 }
 
diff --git a/src/irregular.cpp b/src/irregular.cpp
index 1865f9cbf6..9851770612 100644
--- a/src/irregular.cpp
+++ b/src/irregular.cpp
@@ -19,6 +19,8 @@
 #include "atom_vec.h"
 #include "domain.h"
 #include "comm.h"
+#include "modify.h"
+#include "fix.h"
 #include "memory.h"
 
 using namespace LAMMPS_NS;
@@ -35,8 +37,8 @@ static int compare_standalone(const int, const int, void *);
 #endif
 
 #define BUFFACTOR 1.5
-#define BUFMIN 1000
-#define BUFEXTRA 1000
+#define BUFMIN 1024
+#define BUFEXTRA 1024
 
 /* ---------------------------------------------------------------------- */
 
@@ -69,9 +71,10 @@ Irregular::Irregular(LAMMPS *lmp) : Pointers(lmp)
   // initialize buffers for migrate atoms, not used for datum comm
   // these can persist for multiple irregular operations
 
-  maxsend = BUFMIN;
-  memory->create(buf_send,maxsend+BUFEXTRA,"comm:buf_send");
-  maxrecv = BUFMIN;
+  buf_send = buf_recv = NULL;
+  maxsend = maxrecv = BUFMIN;
+  bufextra = BUFEXTRA;
+  grow_send(maxsend,2);
   memory->create(buf_recv,maxrecv,"comm:buf_recv");
 }
 
@@ -103,6 +106,13 @@ Irregular::~Irregular()
 
 void Irregular::migrate_atoms(int sortflag, int preassign, int *procassign)
 {
+  // check if buf_send needs to be extended due to atom style or per-atom fixes
+  // same as in Comm::exchange()
+
+  int bufextra_old = bufextra;
+  init_exchange();
+  if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
+
   // clear global->local map since atoms move to new procs
   // clear old ghosts so map_set() at end will operate only on local atoms
   // exchange() doesn't need to clear ghosts b/c borders()
@@ -983,24 +993,52 @@ void Irregular::destroy_data()
 }
 
 /* ----------------------------------------------------------------------
-   realloc the size of the send buffer as needed with BUFFACTOR & BUFEXTRA
-   if flag = 1, realloc
-   if flag = 0, don't need to realloc with copy, just free/malloc
+   set bufextra based on AtomVec and fixes
+   similar to Comm::init_exchange()
+------------------------------------------------------------------------- */
+
+void Irregular::init_exchange()
+{
+  int nfix = modify->nfix;
+  Fix **fix = modify->fix;
+
+  int onefix;
+  int maxexchange_fix = 0;
+  for (int i = 0; i < nfix; i++) {
+    onefix = fix[i]->maxexchange;
+    maxexchange_fix = MAX(maxexchange_fix,onefix);
+  }
+
+  int maxexchange = atom->avec->maxexchange + maxexchange_fix;
+  bufextra = maxexchange + BUFEXTRA;
+}
+
+/* ----------------------------------------------------------------------
+   realloc the size of the send buffer as needed with BUFFACTOR and bufextra
+   flag = 0, don't need to realloc with copy, just free/malloc w/ BUFFACTOR
+   flag = 1, realloc with BUFFACTOR
+   flag = 2, free/malloc w/out BUFFACTOR
+   same as Comm::grow_send()
 ------------------------------------------------------------------------- */
 
 void Irregular::grow_send(int n, int flag)
 {
-  maxsend = static_cast<int> (BUFFACTOR * n);
-  if (flag)
-    memory->grow(buf_send,maxsend+BUFEXTRA,"comm:buf_send");
-  else {
+  if (flag == 0) {
+    maxsend = static_cast<int> (BUFFACTOR * n);
     memory->destroy(buf_send);
-    memory->create(buf_send,maxsend+BUFEXTRA,"comm:buf_send");
+    memory->create(buf_send,maxsend+bufextra,"comm:buf_send");
+  } else if (flag == 1) {
+    maxsend = static_cast<int> (BUFFACTOR * n);
+    memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
+  } else {
+    memory->destroy(buf_send);
+    memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
   }
 }
 
 /* ----------------------------------------------------------------------
    free/malloc the size of the recv buffer as needed with BUFFACTOR
+   same as Comm::grow_recv()
 ------------------------------------------------------------------------- */
 
 void Irregular::grow_recv(int n)
diff --git a/src/irregular.h b/src/irregular.h
index d56bcb253d..01fe40c46b 100644
--- a/src/irregular.h
+++ b/src/irregular.h
@@ -43,6 +43,7 @@ class Irregular : protected Pointers {
   int triclinic;
   int map_style;
 
+  int bufextra;                     // augment send buf size for a migrating atom
   int maxsend,maxrecv;              // size of buf send/recv in # of doubles
   double *buf_send,*buf_recv;       // bufs used in migrate_atoms
   int maxdbuf;                      // size of double buf in bytes
@@ -91,6 +92,7 @@ class Irregular : protected Pointers {
 
   int binary(double, int, double *);
 
+  void init_exchange();             // reset bufxtra
   void grow_send(int,int);          // reallocate send buffer
   void grow_recv(int);              // free/allocate recv buffer
 };

From 941607595aff199660cc3e5a1fc682e29a213a5c Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 10 Jul 2019 08:48:33 -0600
Subject: [PATCH 456/760] one more change

---
 src/comm_tiled.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index 2e04aa2978..652bb7add9 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -101,7 +101,7 @@ void CommTiled::init()
 
   int bufextra_old = bufextra;
   init_exchange();
-  if (bufextra > bufextra_old) grow_send(maxsend+bufextra,0);
+  if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
 
   // temporary restrictions
 
@@ -645,7 +645,7 @@ void CommTiled::exchange()
   if (maxexchange_fix_dynamic) {
     int bufextra_old = bufextra;
     init_exchange();
-    if (bufextra > bufextra_old) grow_send(maxsend+bufextra,1);
+    if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
   }
 
   // domain properties used in exchange method and methods it calls

From ea68db964a3dcbdab7aec33f9e4edee404469d53 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 10 Jul 2019 14:21:07 -0500
Subject: [PATCH 457/760] trim (left and right) strings from kim_query xxxx
 split

---
 src/KIM/kim_query.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index cf4efc2b12..221dc9e804 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -138,6 +138,8 @@ void KimQuery::command(int narg, char **arg)
     varcmd[1] = (char *) "string";
 
     while(std::getline(ss, token, ',')) {
+      token.erase(0,token.find_first_not_of(" \n\r\t"));  // ltrim
+      token.erase(token.find_last_not_of(" \n\r\t") + 1);  // rtrim
       std::stringstream splitname;
       splitname << varname << "_" << counter++;
       varcmd[0] = const_cast<char *>(splitname.str().c_str());

From 956d21ec0ead2d94220c22dd5ba97c0bbe45189f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 10 Jul 2019 15:38:41 -0400
Subject: [PATCH 458/760] update include lists in packages USER-MISC,
 USER-MOFF, USER-PTM, and USER-SMD

---
 src/USER-MISC/fix_imd.cpp                       |  2 --
 src/USER-MISC/improper_cossq.cpp                |  4 +---
 src/USER-MISC/improper_distance.cpp             |  4 +---
 src/USER-MISC/improper_fourier.cpp              |  5 +----
 src/USER-MISC/improper_ring.cpp                 |  5 +----
 src/USER-MISC/pair_agni.cpp                     |  6 ++----
 src/USER-MISC/pair_buck_mdf.cpp                 |  9 +++------
 src/USER-MISC/pair_coul_diel.cpp                |  6 ++----
 src/USER-MISC/pair_coul_shield.cpp              |  5 +----
 src/USER-MISC/pair_drip.cpp                     |  6 ++----
 src/USER-MISC/pair_drip.h                       |  2 --
 src/USER-MISC/pair_e3b.cpp                      | 10 ++++------
 src/USER-MISC/pair_edip.cpp                     |  4 ++--
 src/USER-MISC/pair_edip_multi.cpp               |  5 ++---
 src/USER-MISC/pair_extep.cpp                    |  4 ++--
 src/USER-MISC/pair_extep.h                      |  1 -
 src/USER-MISC/pair_gauss_cut.cpp                |  9 ++-------
 src/USER-MISC/pair_ilp_graphene_hbn.cpp         |  3 +--
 src/USER-MISC/pair_ilp_graphene_hbn.h           |  2 --
 src/USER-MISC/pair_kolmogorov_crespi_full.cpp   |  3 +--
 src/USER-MISC/pair_kolmogorov_crespi_full.h     |  2 --
 src/USER-MISC/pair_kolmogorov_crespi_z.cpp      |  4 ++--
 src/USER-MISC/pair_lebedeva_z.cpp               |  4 ++--
 src/USER-MISC/pair_lennard_mdf.cpp              |  8 +++-----
 src/USER-MISC/pair_list.cpp                     | 16 ++++++----------
 src/USER-MISC/pair_lj_expand_coul_long.cpp      |  8 +++-----
 src/USER-MISC/pair_lj_mdf.cpp                   |  8 +++-----
 src/USER-MISC/pair_lj_sf_dipole_sf.cpp          |  6 +++---
 src/USER-MISC/pair_meam_spline.cpp              |  4 +---
 src/USER-MISC/pair_meam_sw_spline.cpp           |  4 +---
 src/USER-MISC/pair_momb.cpp                     |  5 ++---
 src/USER-MISC/pair_morse_smooth_linear.cpp      |  7 +++----
 src/USER-MISC/pair_srp.cpp                      |  4 +++-
 src/USER-MISC/pair_tersoff_table.cpp            |  4 ++--
 src/USER-MISC/temper_grem.cpp                   |  9 ++-------
 src/USER-MISC/temper_npt.cpp                    |  8 ++------
 src/USER-MOFFF/angle_class2_p6.cpp              |  4 ++--
 src/USER-MOFFF/angle_cosine_buck6d.cpp          |  6 ++----
 src/USER-MOFFF/improper_inversion_harmonic.cpp  |  6 +-----
 src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp   |  6 ++----
 src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp  |  9 +++------
 src/USER-PTM/compute_ptm_atom.cpp               |  4 +---
 src/USER-PTM/ptm_convex_hull_incremental.cpp    |  1 -
 src/USER-PTM/ptm_index.cpp                      |  4 ----
 src/USER-PTM/ptm_initialize_data.cpp            |  8 +-------
 src/USER-PTM/ptm_neighbour_ordering.cpp         |  5 ++---
 src/USER-PTM/ptm_polar.h                        |  1 -
 src/USER-PTM/ptm_quat.cpp                       |  2 +-
 src/USER-PTM/ptm_voronoi_cell.cpp               |  2 +-
 src/USER-PTM/ptm_voronoi_cell.h                 |  3 ---
 src/USER-SMD/atom_vec_smd.cpp                   |  5 +----
 src/USER-SMD/compute_smd_contact_radius.cpp     |  3 +--
 src/USER-SMD/compute_smd_damage.cpp             |  3 +--
 src/USER-SMD/compute_smd_internal_energy.cpp    |  1 -
 src/USER-SMD/compute_smd_plastic_strain.cpp     |  3 +--
 .../compute_smd_plastic_strain_rate.cpp         |  3 +--
 src/USER-SMD/compute_smd_rho.cpp                |  3 +--
 src/USER-SMD/compute_smd_tlsph_defgrad.cpp      | 10 +++-------
 src/USER-SMD/compute_smd_tlsph_shape.cpp        |  8 ++------
 src/USER-SMD/compute_smd_tlsph_strain.cpp       |  7 ++-----
 src/USER-SMD/compute_smd_tlsph_stress.cpp       |  3 ++-
 src/USER-SMD/compute_smd_triangle_vertices.cpp  |  9 +--------
 src/USER-SMD/compute_smd_ulsph_strain.cpp       |  9 +--------
 src/USER-SMD/compute_smd_ulsph_stress.cpp       |  3 ++-
 src/USER-SMD/compute_smd_vol.cpp                |  4 ++--
 src/USER-SMD/fix_smd_adjust_dt.cpp              | 11 ++---------
 src/USER-SMD/fix_smd_integrate_tlsph.cpp        | 12 +++---------
 src/USER-SMD/fix_smd_integrate_ulsph.cpp        | 11 +----------
 .../fix_smd_move_triangulated_surface.cpp       | 16 +++-------------
 src/USER-SMD/fix_smd_setvel.cpp                 |  4 ++--
 .../fix_smd_tlsph_reference_configuration.cpp   |  8 ++------
 .../fix_smd_tlsph_reference_configuration.h     |  1 -
 src/USER-SMD/fix_smd_wall_surface.cpp           | 14 ++++----------
 src/USER-SMD/pair_smd_hertz.cpp                 |  7 ++-----
 src/USER-SMD/pair_smd_tlsph.cpp                 | 17 ++++++-----------
 src/USER-SMD/pair_smd_triangulated_surface.cpp  |  9 ++-------
 src/USER-SMD/pair_smd_ulsph.cpp                 | 10 ++--------
 src/USER-SMD/smd_material_models.cpp            |  4 ++++
 78 files changed, 136 insertions(+), 319 deletions(-)

diff --git a/src/USER-MISC/fix_imd.cpp b/src/USER-MISC/fix_imd.cpp
index 1c3eafdc46..10aaa285a5 100644
--- a/src/USER-MISC/fix_imd.cpp
+++ b/src/USER-MISC/fix_imd.cpp
@@ -58,8 +58,6 @@ negotiate an appropriate license for such distribution."
 #include "group.h"
 #include "memory.h"
 
-#include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 
diff --git a/src/USER-MISC/improper_cossq.cpp b/src/USER-MISC/improper_cossq.cpp
index c8eb0808fb..2ea804b95d 100644
--- a/src/USER-MISC/improper_cossq.cpp
+++ b/src/USER-MISC/improper_cossq.cpp
@@ -16,14 +16,12 @@
      gvog@chemeng.ntua.gr
 ------------------------------------------------------------------------- */
 
+#include "improper_cossq.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
-#include "improper_cossq.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "memory.h"
diff --git a/src/USER-MISC/improper_distance.cpp b/src/USER-MISC/improper_distance.cpp
index 50babcc84e..2efab8b5f8 100644
--- a/src/USER-MISC/improper_distance.cpp
+++ b/src/USER-MISC/improper_distance.cpp
@@ -15,16 +15,14 @@
    Contributing author: Paolo Raiteri (Curtin University)
 ------------------------------------------------------------------------- */
 
+#include "improper_distance.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
-#include "improper_distance.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "domain.h"
 #include "force.h"
-#include "update.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-MISC/improper_fourier.cpp b/src/USER-MISC/improper_fourier.cpp
index 288d888d12..a0ef3a2058 100644
--- a/src/USER-MISC/improper_fourier.cpp
+++ b/src/USER-MISC/improper_fourier.cpp
@@ -16,15 +16,12 @@
    [ based on improper_umbrella.cpp Tod A Pascal (Caltech) ]
 ------------------------------------------------------------------------- */
 
+#include "improper_fourier.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
-#include <cstring>
-#include "improper_fourier.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "memory.h"
diff --git a/src/USER-MISC/improper_ring.cpp b/src/USER-MISC/improper_ring.cpp
index 36ba73af0f..48db5a41e9 100644
--- a/src/USER-MISC/improper_ring.cpp
+++ b/src/USER-MISC/improper_ring.cpp
@@ -36,16 +36,13 @@
                   of j.
 ------------------------------------------------------------------------- */
 
+#include "improper_ring.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
-#include "improper_ring.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
-#include "update.h"
 #include "math_const.h"
 #include "math_special.h"
 #include "memory.h"
diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp
index 21a6f1deee..b3abc647ef 100644
--- a/src/USER-MISC/pair_agni.cpp
+++ b/src/USER-MISC/pair_agni.cpp
@@ -15,18 +15,16 @@
    Contributing authors: Axel Kohlmeyer (Temple U), Venkatesh Botu
 ------------------------------------------------------------------------- */
 
+#include "pair_agni.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_agni.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "force.h"
 #include "comm.h"
-#include "memory.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-MISC/pair_buck_mdf.cpp b/src/USER-MISC/pair_buck_mdf.cpp
index afd15d7fdb..e977197522 100644
--- a/src/USER-MISC/pair_buck_mdf.cpp
+++ b/src/USER-MISC/pair_buck_mdf.cpp
@@ -15,21 +15,18 @@
    Contributing author: Paolo Raiteri (Curtin University)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_buck_mdf.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neigh_list.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/USER-MISC/pair_coul_diel.cpp b/src/USER-MISC/pair_coul_diel.cpp
index a86921d296..a375901ecd 100644
--- a/src/USER-MISC/pair_coul_diel.cpp
+++ b/src/USER-MISC/pair_coul_diel.cpp
@@ -14,11 +14,9 @@
    Contributiong authors: Arben Jusufi, Axel Kohlmeyer (Temple U.)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_coul_diel.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-MISC/pair_coul_shield.cpp b/src/USER-MISC/pair_coul_shield.cpp
index f74dcfe7d8..9264e51287 100644
--- a/src/USER-MISC/pair_coul_shield.cpp
+++ b/src/USER-MISC/pair_coul_shield.cpp
@@ -18,11 +18,8 @@
    [Maaravi et al, J. Phys. Chem. C 121, 22826-22835 (2017)]
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_coul_shield.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index 118c033b5c..20ec3abcf9 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -20,19 +20,17 @@
    Phys. Rev. B, 98, 235404 (2018).
 ------------------------------------------------------------------------- */
 
+#include "pair_drip.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include <mpi.h>
-#include "pair_drip.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "my_page.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h
index 0a8f90dfc2..3ea6c735a6 100644
--- a/src/USER-MISC/pair_drip.h
+++ b/src/USER-MISC/pair_drip.h
@@ -31,8 +31,6 @@ PairStyle(drip, PairDRIP)
 #define LMP_PAIR_DRIP_H
 
 #include "pair.h"
-#include "my_page.h"
-#include <cmath>
 
 namespace LAMMPS_NS {
 
diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp
index 43b472594a..aa19849baa 100644
--- a/src/USER-MISC/pair_e3b.cpp
+++ b/src/USER-MISC/pair_e3b.cpp
@@ -14,16 +14,14 @@
    contact: stevene.strong at gmail dot com
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-
 #include "pair_e3b.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
+#include <algorithm>
 
 #include "atom.h"
 #include "neighbor.h"
-#include "neigh_request.h"
 #include "neigh_list.h"
 #include "force.h"
 #include "comm.h"
diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp
index 0b5220fdfd..8dee4a606b 100644
--- a/src/USER-MISC/pair_edip.cpp
+++ b/src/USER-MISC/pair_edip.cpp
@@ -21,12 +21,12 @@
        Phys. Rev. B 58, 2539 (1998)
 ------------------------------------------------------------------------- */
 
+#include "pair_edip.h"
+#include <mpi.h>
 #include <cmath>
 #include <cfloat>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_edip.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/USER-MISC/pair_edip_multi.cpp b/src/USER-MISC/pair_edip_multi.cpp
index ab48fbaa73..9f953610de 100644
--- a/src/USER-MISC/pair_edip_multi.cpp
+++ b/src/USER-MISC/pair_edip_multi.cpp
@@ -17,12 +17,11 @@
    Contributing author: Chao Jiang
 ------------------------------------------------------------------------- */
 
+#include "pair_edip_multi.h"
+#include <mpi.h>
 #include <cmath>
-#include <cfloat>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_edip_multi.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp
index bd5da71f4a..8507fd49f6 100644
--- a/src/USER-MISC/pair_extep.cpp
+++ b/src/USER-MISC/pair_extep.cpp
@@ -15,12 +15,12 @@
    Contributing author: Jan Los
 ------------------------------------------------------------------------- */
 
+#include "pair_extep.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <cctype>
-#include "pair_extep.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/USER-MISC/pair_extep.h b/src/USER-MISC/pair_extep.h
index 535e7261e3..1f127b71e0 100644
--- a/src/USER-MISC/pair_extep.h
+++ b/src/USER-MISC/pair_extep.h
@@ -21,7 +21,6 @@ PairStyle(extep,PairExTeP)
 #define LMP_PAIR_EXTEP_H
 
 #include "pair.h"
-#include "my_page.h"
 
 #define MAXTYPES 8
 #define NSPLINE 5
diff --git a/src/USER-MISC/pair_gauss_cut.cpp b/src/USER-MISC/pair_gauss_cut.cpp
index 24d0b191d8..e6cfc02f63 100644
--- a/src/USER-MISC/pair_gauss_cut.cpp
+++ b/src/USER-MISC/pair_gauss_cut.cpp
@@ -15,18 +15,13 @@
    Contributing authors: Arben Jusufi, Axel Kohlmeyer (Temple U.)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_gauss_cut.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "update.h"
-#include "integrate.h"
 #include "memory.h"
 #include "error.h"
 #include "math_const.h"
diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
index a41c660b7b..b94db6a871 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
@@ -20,12 +20,11 @@
    [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)]
 ------------------------------------------------------------------------- */
 
+#include "pair_ilp_graphene_hbn.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_ilp_graphene_hbn.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.h b/src/USER-MISC/pair_ilp_graphene_hbn.h
index 07c3b2e97b..ae4662cdc5 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.h
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.h
@@ -21,8 +21,6 @@ PairStyle(ilp/graphene/hbn,PairILPGrapheneHBN)
 #define LMP_PAIR_ILP_GRAPHENE_HBN_H
 
 #include "pair.h"
-#include "my_page.h"
-#include <cmath>
 
 namespace LAMMPS_NS {
 
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
index e73278968d..0009531ca8 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
@@ -20,12 +20,11 @@
    [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)]
 ------------------------------------------------------------------------- */
 
+#include "pair_kolmogorov_crespi_full.h"
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <mpi.h>
-#include "pair_kolmogorov_crespi_full.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.h b/src/USER-MISC/pair_kolmogorov_crespi_full.h
index 9923b409a7..68dede0dd5 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.h
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.h
@@ -21,8 +21,6 @@ PairStyle(kolmogorov/crespi/full,PairKolmogorovCrespiFull)
 #define LMP_PAIR_KolmogorovCrespi_FULL_H
 
 #include "pair.h"
-#include "my_page.h"
-#include <cmath>
 
 namespace LAMMPS_NS {
 
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
index 79d6aa3daf..61c326ac87 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
@@ -21,11 +21,11 @@
    The simplification is that all normals are taken along the z-direction
 ------------------------------------------------------------------------- */
 
+#include "pair_kolmogorov_crespi_z.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_kolmogorov_crespi_z.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-MISC/pair_lebedeva_z.cpp b/src/USER-MISC/pair_lebedeva_z.cpp
index c9d90e2850..8930042cef 100644
--- a/src/USER-MISC/pair_lebedeva_z.cpp
+++ b/src/USER-MISC/pair_lebedeva_z.cpp
@@ -22,11 +22,11 @@
    [Lebedeva et al., Physica E, 44(6), 949-954, 2012.]
 ------------------------------------------------------------------------- */
 
+#include "pair_lebedeva_z.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_lebedeva_z.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-MISC/pair_lennard_mdf.cpp b/src/USER-MISC/pair_lennard_mdf.cpp
index e2e81e4943..50f59107a0 100644
--- a/src/USER-MISC/pair_lennard_mdf.cpp
+++ b/src/USER-MISC/pair_lennard_mdf.cpp
@@ -16,15 +16,13 @@
    Contributing author: Paolo Raiteri (Curtin University)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lennard_mdf.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-MISC/pair_list.cpp b/src/USER-MISC/pair_list.cpp
index 562a60aa99..2f4e886a61 100644
--- a/src/USER-MISC/pair_list.cpp
+++ b/src/USER-MISC/pair_list.cpp
@@ -16,18 +16,14 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_list.h"
-#include "atom.h"
-#include "comm.h"
-#include "domain.h"
-#include "force.h"
-#include "memory.h"
-
-#include "error.h"
-
-#include <cstdio>
-#include <cstdlib>
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-MISC/pair_lj_expand_coul_long.cpp b/src/USER-MISC/pair_lj_expand_coul_long.cpp
index fe21538f2d..ffa828826f 100644
--- a/src/USER-MISC/pair_lj_expand_coul_long.cpp
+++ b/src/USER-MISC/pair_lj_expand_coul_long.cpp
@@ -15,17 +15,15 @@
    Contributing author: Trung Nguyen (Northwestern)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_expand_coul_long.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/USER-MISC/pair_lj_mdf.cpp b/src/USER-MISC/pair_lj_mdf.cpp
index cfe125f21f..3fe0fa6bf9 100644
--- a/src/USER-MISC/pair_lj_mdf.cpp
+++ b/src/USER-MISC/pair_lj_mdf.cpp
@@ -16,15 +16,13 @@
    Contributing author: Paolo Raiteri (Curtin University)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_mdf.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp
index af7d23370d..758962ce29 100644
--- a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp
+++ b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp
@@ -16,10 +16,10 @@
                          Samuel Genheden (University of Southampton)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
 #include "pair_lj_sf_dipole_sf.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/USER-MISC/pair_meam_spline.cpp b/src/USER-MISC/pair_meam_spline.cpp
index f09919ce0f..79e7ac7e09 100644
--- a/src/USER-MISC/pair_meam_spline.cpp
+++ b/src/USER-MISC/pair_meam_spline.cpp
@@ -31,15 +31,13 @@
                        conform with pairing, updated to LAMMPS style
 ------------------------------------------------------------------------- */
 
+#include "pair_meam_spline.h"
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_meam_spline.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
-#include "memory.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
diff --git a/src/USER-MISC/pair_meam_sw_spline.cpp b/src/USER-MISC/pair_meam_sw_spline.cpp
index af1e8788bd..eeadacf33a 100644
--- a/src/USER-MISC/pair_meam_sw_spline.cpp
+++ b/src/USER-MISC/pair_meam_sw_spline.cpp
@@ -23,15 +23,13 @@
  * 01-Aug-12 - RER: First code version.
 ------------------------------------------------------------------------- */
 
+#include "pair_meam_sw_spline.h"
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_meam_sw_spline.h"
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
-#include "memory.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
diff --git a/src/USER-MISC/pair_momb.cpp b/src/USER-MISC/pair_momb.cpp
index 1716149a98..29d5715302 100644
--- a/src/USER-MISC/pair_momb.cpp
+++ b/src/USER-MISC/pair_momb.cpp
@@ -16,10 +16,9 @@
                          Ya Zhou (Penn State University)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include "pair_momb.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-MISC/pair_morse_smooth_linear.cpp b/src/USER-MISC/pair_morse_smooth_linear.cpp
index 7c7973f830..c3cbe39db7 100644
--- a/src/USER-MISC/pair_morse_smooth_linear.cpp
+++ b/src/USER-MISC/pair_morse_smooth_linear.cpp
@@ -11,11 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_morse_smooth_linear.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-MISC/pair_srp.cpp b/src/USER-MISC/pair_srp.cpp
index 01deaf0fbe..416ace8132 100644
--- a/src/USER-MISC/pair_srp.cpp
+++ b/src/USER-MISC/pair_srp.cpp
@@ -25,9 +25,11 @@ There is an example script for this package in examples/USER/srp.
 Please contact Timothy Sirk for questions (tim.sirk@us.army.mil).
 ------------------------------------------------------------------------- */
 
+#include "pair_srp.h"
+#include <mpi.h>
+#include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "pair_srp.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp
index e0985d1dce..5c4f60f354 100644
--- a/src/USER-MISC/pair_tersoff_table.cpp
+++ b/src/USER-MISC/pair_tersoff_table.cpp
@@ -20,11 +20,11 @@
     1) Tersoff, Phys. Rev. B 39, 5566 (1988)
 ------------------------------------------------------------------------- */
 
+#include "pair_tersoff_table.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_tersoff_table.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp
index 031a449689..d0e2fa5606 100644
--- a/src/USER-MISC/temper_grem.cpp
+++ b/src/USER-MISC/temper_grem.cpp
@@ -15,26 +15,21 @@
    Contributing author: David Stelter (BU)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
 #include "temper_grem.h"
+#include <cmath>
+#include <cstring>
 #include "fix_grem.h"
 #include "universe.h"
 #include "domain.h"
-#include "atom.h"
 #include "update.h"
 #include "integrate.h"
 #include "modify.h"
 #include "compute.h"
 #include "force.h"
-#include "output.h"
-#include "thermo.h"
 #include "fix.h"
 #include "random_park.h"
 #include "finish.h"
 #include "timer.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp
index 7cf8fbab9b..9fd4bd6d06 100644
--- a/src/USER-MISC/temper_npt.cpp
+++ b/src/USER-MISC/temper_npt.cpp
@@ -17,10 +17,9 @@
    Contact Email: amulyapervaje@gmail.com
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
 #include "temper_npt.h"
+#include <cmath>
+#include <cstring>
 #include "universe.h"
 #include "domain.h"
 #include "atom.h"
@@ -29,13 +28,10 @@
 #include "modify.h"
 #include "compute.h"
 #include "force.h"
-#include "output.h"
-#include "thermo.h"
 #include "fix.h"
 #include "random_park.h"
 #include "finish.h"
 #include "timer.h"
-#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-MOFFF/angle_class2_p6.cpp b/src/USER-MOFFF/angle_class2_p6.cpp
index e8e6f279de..bb0a01d546 100644
--- a/src/USER-MOFFF/angle_class2_p6.cpp
+++ b/src/USER-MOFFF/angle_class2_p6.cpp
@@ -16,10 +16,10 @@
                         and Rochus Schmid (Ruhr-Universitaet Bochum)
 ------------------------------------------------------------------------- */
 
+#include "angle_class2_p6.h"
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
-#include "angle_class2_p6.h"
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
diff --git a/src/USER-MOFFF/angle_cosine_buck6d.cpp b/src/USER-MOFFF/angle_cosine_buck6d.cpp
index 3829d2b8dc..c17b2a1dba 100644
--- a/src/USER-MOFFF/angle_cosine_buck6d.cpp
+++ b/src/USER-MOFFF/angle_cosine_buck6d.cpp
@@ -16,9 +16,9 @@
                         and Rochus Schmid (Ruhr-Universitaet Bochum)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
 #include "angle_cosine_buck6d.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"
@@ -26,13 +26,11 @@
 #include "force.h"
 #include "pair.h"
 #include "math_const.h"
-#include "math_special.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
-using namespace MathSpecial;
 
 #define SMALL 0.001
 
diff --git a/src/USER-MOFFF/improper_inversion_harmonic.cpp b/src/USER-MOFFF/improper_inversion_harmonic.cpp
index 3f1e61e54a..12f7062ccc 100644
--- a/src/USER-MOFFF/improper_inversion_harmonic.cpp
+++ b/src/USER-MOFFF/improper_inversion_harmonic.cpp
@@ -19,17 +19,13 @@
    [ abbreviated from and verified via DLPOLY2.0 ]
 ------------------------------------------------------------------------- */
 
+#include "improper_inversion_harmonic.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
-#include <cstring>
-#include "improper_inversion_harmonic.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
-#include "update.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp
index 282bb0c58f..9c917d1c19 100644
--- a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp
+++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp
@@ -18,11 +18,9 @@
                Fennell and Gezelter, JCP 124, 234104 (2006)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_buck6d_coul_gauss_dsf.h"
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp
index d6a4121d21..953507ce21 100644
--- a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp
+++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp
@@ -17,11 +17,10 @@
    References: Bureekaew and Schmid, Phys. Status Solidi B 250, 1128 (2013)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "pair_buck6d_coul_gauss_long.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
@@ -29,12 +28,10 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "memory.h"
-#include "math_const.h"
 #include "error.h"
 #include "math_special.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define EWALD_F   1.12837917
 
diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp
index 41e6540b97..ad3d3facdb 100644
--- a/src/USER-PTM/compute_ptm_atom.cpp
+++ b/src/USER-PTM/compute_ptm_atom.cpp
@@ -16,15 +16,14 @@ under
          Contributing author: PM Larsen (MIT)
 ------------------------------------------------------------------------- */
 
+#include "compute_ptm_atom.h"
 #include <algorithm>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include <vector>
 
 #include "atom.h"
 #include "comm.h"
-#include "compute_ptm_atom.h"
 #include "error.h"
 #include "force.h"
 #include "memory.h"
@@ -32,7 +31,6 @@ under
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "neighbor.h"
-#include "pair.h"
 #include "update.h"
 
 #include "ptm_functions.h"
diff --git a/src/USER-PTM/ptm_convex_hull_incremental.cpp b/src/USER-PTM/ptm_convex_hull_incremental.cpp
index 45643ec515..8dd06e8168 100644
--- a/src/USER-PTM/ptm_convex_hull_incremental.cpp
+++ b/src/USER-PTM/ptm_convex_hull_incremental.cpp
@@ -11,7 +11,6 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 #include <cfloat>
 #include <cstring>
 #include <cassert>
-#include <algorithm>
 #include "ptm_convex_hull_incremental.h"
 #include "ptm_constants.h"
 
diff --git a/src/USER-PTM/ptm_index.cpp b/src/USER-PTM/ptm_index.cpp
index 3068e7a7f6..b50e5c4333 100644
--- a/src/USER-PTM/ptm_index.cpp
+++ b/src/USER-PTM/ptm_index.cpp
@@ -12,19 +12,15 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 #include "ptm_convex_hull_incremental.h"
 #include "ptm_deformation_gradient.h"
 #include "ptm_functions.h"
-#include "ptm_graph_data.h"
 #include "ptm_initialize_data.h"
 #include "ptm_neighbour_ordering.h"
 #include "ptm_normalize_vertices.h"
 #include "ptm_polar.h"
 #include "ptm_quat.h"
 #include "ptm_structure_matcher.h"
-#include <algorithm>
 #include <cassert>
-#include <cfloat>
 #include <cmath>
 #include <cstdio>
-#include <cstdlib>
 #include <cstring>
 
 static double calculate_interatomic_distance(int type, double scale) {
diff --git a/src/USER-PTM/ptm_initialize_data.cpp b/src/USER-PTM/ptm_initialize_data.cpp
index 49dc6f2323..1f0a5c94af 100644
--- a/src/USER-PTM/ptm_initialize_data.cpp
+++ b/src/USER-PTM/ptm_initialize_data.cpp
@@ -7,14 +7,8 @@ The above copyright notice and this permission notice shall be included in all c
 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
 */
 
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include <cmath>
-#include <cfloat>
-#include <cassert>
-#include <algorithm>
 #include "ptm_initialize_data.h"
+#include <cassert>
 
 
 static void make_facets_clockwise(int num_facets, int8_t (*facets)[3], const double (*points)[3])
diff --git a/src/USER-PTM/ptm_neighbour_ordering.cpp b/src/USER-PTM/ptm_neighbour_ordering.cpp
index cb72a43711..1332b8819b 100644
--- a/src/USER-PTM/ptm_neighbour_ordering.cpp
+++ b/src/USER-PTM/ptm_neighbour_ordering.cpp
@@ -9,16 +9,15 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 
 //todo: normalize vertices
 
-#include <cstdlib>
+#include "ptm_neighbour_ordering.h"
 #include <cmath>
 #include <cstring>
 #include <cassert>
 #include <algorithm>
 #include <set>
+#include <vector>
 #include "ptm_constants.h"
 #include "ptm_voronoi_cell.h"
-#include "ptm_neighbour_ordering.h"
-#include "ptm_normalize_vertices.h"
 
 
 namespace ptm {
diff --git a/src/USER-PTM/ptm_polar.h b/src/USER-PTM/ptm_polar.h
index e03963048b..f11dd98ee9 100644
--- a/src/USER-PTM/ptm_polar.h
+++ b/src/USER-PTM/ptm_polar.h
@@ -11,7 +11,6 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 #define PTM_POLAR_H
 
 #include <stdint.h>
-#include <stdbool.h>
 
 namespace ptm {
 
diff --git a/src/USER-PTM/ptm_quat.cpp b/src/USER-PTM/ptm_quat.cpp
index 4a93499b3a..527f4d1116 100644
--- a/src/USER-PTM/ptm_quat.cpp
+++ b/src/USER-PTM/ptm_quat.cpp
@@ -7,9 +7,9 @@ The above copyright notice and this permission notice shall be included in all c
 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
 */
 
+#include "ptm_quat.h"
 #include <cstring>
 #include <cmath>
-#include <cfloat>
 #include <algorithm>
 
 
diff --git a/src/USER-PTM/ptm_voronoi_cell.cpp b/src/USER-PTM/ptm_voronoi_cell.cpp
index dfe61eb24f..dc4ce4e747 100644
--- a/src/USER-PTM/ptm_voronoi_cell.cpp
+++ b/src/USER-PTM/ptm_voronoi_cell.cpp
@@ -52,7 +52,7 @@ such enhancements or derivative works thereof, in binary and source code form.
  * \brief Function implementations for the voronoicell and related classes. */
 
 #include <cmath>
-#include <cstring>
+#include <cstdio>
 #include <cstdlib>
 #include "ptm_voronoi_config.h"
 #include "ptm_voronoi_cell.h"
diff --git a/src/USER-PTM/ptm_voronoi_cell.h b/src/USER-PTM/ptm_voronoi_cell.h
index eb091dd36b..69e3b5bdc4 100644
--- a/src/USER-PTM/ptm_voronoi_cell.h
+++ b/src/USER-PTM/ptm_voronoi_cell.h
@@ -56,9 +56,6 @@ such enhancements or derivative works thereof, in binary and source code form.
 #define PTM_VOROPP_CELL_HH
 
 #include <vector>
-#include <cstdio>
-
-#include "ptm_voronoi_config.h"
 
 namespace ptm_voro {
 
diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp
index 93a6f1308f..604504c5a7 100644
--- a/src/USER-SMD/atom_vec_smd.cpp
+++ b/src/USER-SMD/atom_vec_smd.cpp
@@ -23,21 +23,18 @@
  ------------------------------------------------------------------------- */
 
 #include "atom_vec_smd.h"
-#include <cmath>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
 #include "modify.h"
 #include "fix.h"
-#include "fix_adapt.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
+
 #define NMAT_FULL 9
 #define NMAT_SYMM 6
 
diff --git a/src/USER-SMD/compute_smd_contact_radius.cpp b/src/USER-SMD/compute_smd_contact_radius.cpp
index 8193ad6ccf..46cbc602f2 100644
--- a/src/USER-SMD/compute_smd_contact_radius.cpp
+++ b/src/USER-SMD/compute_smd_contact_radius.cpp
@@ -23,13 +23,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_smd_contact_radius.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-SMD/compute_smd_damage.cpp b/src/USER-SMD/compute_smd_damage.cpp
index 9603fd5c64..96a936cd82 100644
--- a/src/USER-SMD/compute_smd_damage.cpp
+++ b/src/USER-SMD/compute_smd_damage.cpp
@@ -23,13 +23,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_smd_damage.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-SMD/compute_smd_internal_energy.cpp b/src/USER-SMD/compute_smd_internal_energy.cpp
index d937aa98a4..f88da8bc33 100644
--- a/src/USER-SMD/compute_smd_internal_energy.cpp
+++ b/src/USER-SMD/compute_smd_internal_energy.cpp
@@ -29,7 +29,6 @@
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-SMD/compute_smd_plastic_strain.cpp b/src/USER-SMD/compute_smd_plastic_strain.cpp
index 67466ebb72..c1c001a5dd 100644
--- a/src/USER-SMD/compute_smd_plastic_strain.cpp
+++ b/src/USER-SMD/compute_smd_plastic_strain.cpp
@@ -23,13 +23,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_smd_plastic_strain.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-SMD/compute_smd_plastic_strain_rate.cpp b/src/USER-SMD/compute_smd_plastic_strain_rate.cpp
index 20dfa64edd..272a2c59e5 100644
--- a/src/USER-SMD/compute_smd_plastic_strain_rate.cpp
+++ b/src/USER-SMD/compute_smd_plastic_strain_rate.cpp
@@ -23,13 +23,12 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_smd_plastic_strain_rate.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-SMD/compute_smd_rho.cpp b/src/USER-SMD/compute_smd_rho.cpp
index 5c78e604b6..d9c0a99b07 100644
--- a/src/USER-SMD/compute_smd_rho.cpp
+++ b/src/USER-SMD/compute_smd_rho.cpp
@@ -22,13 +22,12 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_smd_rho.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-SMD/compute_smd_tlsph_defgrad.cpp b/src/USER-SMD/compute_smd_tlsph_defgrad.cpp
index 37ad78dcea..09aeeea74a 100644
--- a/src/USER-SMD/compute_smd_tlsph_defgrad.cpp
+++ b/src/USER-SMD/compute_smd_tlsph_defgrad.cpp
@@ -22,20 +22,16 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include <iostream>
-#include <Eigen/Eigen>
 #include "compute_smd_tlsph_defgrad.h"
+#include <cstring>
+#include <Eigen/Eigen>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
 #include "memory.h"
 #include "error.h"
-#include "pair.h"
+
 using namespace Eigen;
 using namespace std;
 using namespace LAMMPS_NS;
diff --git a/src/USER-SMD/compute_smd_tlsph_shape.cpp b/src/USER-SMD/compute_smd_tlsph_shape.cpp
index bbab274b5c..ba1a9306ef 100644
--- a/src/USER-SMD/compute_smd_tlsph_shape.cpp
+++ b/src/USER-SMD/compute_smd_tlsph_shape.cpp
@@ -22,13 +22,9 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include <iostream>
-#include <Eigen/Eigen>
-#include <Eigen/Geometry>
 #include "compute_smd_tlsph_shape.h"
+#include <cstring>
+#include <Eigen/Eigen>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/USER-SMD/compute_smd_tlsph_strain.cpp b/src/USER-SMD/compute_smd_tlsph_strain.cpp
index a94a3cd511..f0061bf7a1 100644
--- a/src/USER-SMD/compute_smd_tlsph_strain.cpp
+++ b/src/USER-SMD/compute_smd_tlsph_strain.cpp
@@ -23,12 +23,9 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include <iostream>
-#include <Eigen/Eigen>
 #include "compute_smd_tlsph_strain.h"
+#include <cstring>
+#include <Eigen/Eigen>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/USER-SMD/compute_smd_tlsph_stress.cpp b/src/USER-SMD/compute_smd_tlsph_stress.cpp
index a54b07dd1e..9c78b192ce 100644
--- a/src/USER-SMD/compute_smd_tlsph_stress.cpp
+++ b/src/USER-SMD/compute_smd_tlsph_stress.cpp
@@ -22,9 +22,10 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
+#include "compute_smd_tlsph_stress.h"
+#include <cmath>
 #include <cstring>
 #include <Eigen/Eigen>
-#include "compute_smd_tlsph_stress.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/USER-SMD/compute_smd_triangle_vertices.cpp b/src/USER-SMD/compute_smd_triangle_vertices.cpp
index b24223b8b5..06706a85ad 100644
--- a/src/USER-SMD/compute_smd_triangle_vertices.cpp
+++ b/src/USER-SMD/compute_smd_triangle_vertices.cpp
@@ -23,22 +23,15 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include <iostream>
-#include <Eigen/Eigen>
 #include "compute_smd_triangle_vertices.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
 #include "memory.h"
 #include "error.h"
-#include "pair.h"
 
-using namespace Eigen;
 using namespace std;
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-SMD/compute_smd_ulsph_strain.cpp b/src/USER-SMD/compute_smd_ulsph_strain.cpp
index 89b85f7bc1..cf1535759c 100644
--- a/src/USER-SMD/compute_smd_ulsph_strain.cpp
+++ b/src/USER-SMD/compute_smd_ulsph_strain.cpp
@@ -23,22 +23,15 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include <iostream>
-#include <Eigen/Eigen>
 #include "compute_smd_ulsph_strain.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
 #include "memory.h"
 #include "error.h"
-#include "pair.h"
 
-using namespace Eigen;
 using namespace std;
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-SMD/compute_smd_ulsph_stress.cpp b/src/USER-SMD/compute_smd_ulsph_stress.cpp
index 7f1bbc4c29..ea477375ce 100644
--- a/src/USER-SMD/compute_smd_ulsph_stress.cpp
+++ b/src/USER-SMD/compute_smd_ulsph_stress.cpp
@@ -22,9 +22,10 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
+#include "compute_smd_ulsph_stress.h"
+#include <cmath>
 #include <cstring>
 #include <Eigen/Eigen>
-#include "compute_smd_ulsph_stress.h"
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/USER-SMD/compute_smd_vol.cpp b/src/USER-SMD/compute_smd_vol.cpp
index 17a6b556e8..eb1f144275 100644
--- a/src/USER-SMD/compute_smd_vol.cpp
+++ b/src/USER-SMD/compute_smd_vol.cpp
@@ -22,13 +22,13 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "compute_smd_vol.h"
+#include <mpi.h>
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
 #include "comm.h"
-#include "force.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-SMD/fix_smd_adjust_dt.cpp b/src/USER-SMD/fix_smd_adjust_dt.cpp
index f015c6c4df..ab6dd5ef5c 100644
--- a/src/USER-SMD/fix_smd_adjust_dt.cpp
+++ b/src/USER-SMD/fix_smd_adjust_dt.cpp
@@ -22,21 +22,14 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
 #include "fix_smd_adjust_dt.h"
-#include "atom.h"
+#include <mpi.h>
+#include <cstdlib>
 #include "update.h"
-#include "integrate.h"
-#include "domain.h"
-#include "lattice.h"
 #include "force.h"
 #include "pair.h"
 #include "modify.h"
 #include "fix.h"
-#include "output.h"
-#include "dump.h"
 #include "comm.h"
 #include "error.h"
 
diff --git a/src/USER-SMD/fix_smd_integrate_tlsph.cpp b/src/USER-SMD/fix_smd_integrate_tlsph.cpp
index f931ae94ff..8464bed609 100644
--- a/src/USER-SMD/fix_smd_integrate_tlsph.cpp
+++ b/src/USER-SMD/fix_smd_integrate_tlsph.cpp
@@ -22,22 +22,16 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include <iostream>
-#include <Eigen/Eigen>
 #include "fix_smd_integrate_tlsph.h"
+#include <cmath>
+#include <cstring>
+#include <Eigen/Eigen>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
 #include "pair.h"
-#include "neigh_list.h"
-#include "domain.h"
-#include "neighbor.h"
 #include "comm.h"
-#include "modify.h"
 
 using namespace Eigen;
 using namespace LAMMPS_NS;
diff --git a/src/USER-SMD/fix_smd_integrate_ulsph.cpp b/src/USER-SMD/fix_smd_integrate_ulsph.cpp
index 6c4705eb96..0f0d224f95 100644
--- a/src/USER-SMD/fix_smd_integrate_ulsph.cpp
+++ b/src/USER-SMD/fix_smd_integrate_ulsph.cpp
@@ -22,25 +22,16 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstdio>
+#include "fix_smd_integrate_ulsph.h"
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include <Eigen/Eigen>
-#include "fix_smd_integrate_ulsph.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "memory.h"
 #include "error.h"
 #include "pair.h"
-#include "domain.h"
 
 using namespace Eigen;
 using namespace LAMMPS_NS;
diff --git a/src/USER-SMD/fix_smd_move_triangulated_surface.cpp b/src/USER-SMD/fix_smd_move_triangulated_surface.cpp
index fe8695b23e..cbaad9ac4c 100644
--- a/src/USER-SMD/fix_smd_move_triangulated_surface.cpp
+++ b/src/USER-SMD/fix_smd_move_triangulated_surface.cpp
@@ -22,25 +22,15 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstring>
-#include <cmath>
-#include <cstdlib>
-#include <Eigen/Eigen>
 #include "fix_smd_move_triangulated_surface.h"
+#include <cmath>
+#include <cstring>
+#include <Eigen/Eigen>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "memory.h"
 #include "error.h"
-#include "pair.h"
-#include "domain.h"
 #include "math_const.h"
 
 using namespace Eigen;
diff --git a/src/USER-SMD/fix_smd_setvel.cpp b/src/USER-SMD/fix_smd_setvel.cpp
index 4bc8b5127b..2964ded544 100644
--- a/src/USER-SMD/fix_smd_setvel.cpp
+++ b/src/USER-SMD/fix_smd_setvel.cpp
@@ -23,9 +23,9 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdlib>
 #include "fix_smd_setvel.h"
+#include <mpi.h>
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "modify.h"
diff --git a/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp b/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
index a2813cc3ca..6aa23fe3b2 100644
--- a/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
+++ b/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
@@ -24,20 +24,16 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <cstring>
-#include <cstdio>
-#include <Eigen/Eigen>
 #include "fix_smd_tlsph_reference_configuration.h"
+#include <mpi.h>
+#include <Eigen/Eigen>
 #include "atom.h"
 #include "comm.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "lattice.h"
 #include "force.h"
 #include "pair.h"
 #include "update.h"
-#include "modify.h"
 #include "memory.h"
 #include "error.h"
 #include "domain.h"
diff --git a/src/USER-SMD/fix_smd_tlsph_reference_configuration.h b/src/USER-SMD/fix_smd_tlsph_reference_configuration.h
index 8549621c2f..5f952bde93 100644
--- a/src/USER-SMD/fix_smd_tlsph_reference_configuration.h
+++ b/src/USER-SMD/fix_smd_tlsph_reference_configuration.h
@@ -35,7 +35,6 @@ FixStyle(SMD_TLSPH_NEIGHBORS,FixSMD_TLSPH_ReferenceConfiguration)
 #define LMP_FIX_SMD_TLSPH_REFERENCE_H
 
 #include "fix.h"
-#include "my_page.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/USER-SMD/fix_smd_wall_surface.cpp b/src/USER-SMD/fix_smd_wall_surface.cpp
index a37ba67a80..9183bcd9ea 100644
--- a/src/USER-SMD/fix_smd_wall_surface.cpp
+++ b/src/USER-SMD/fix_smd_wall_surface.cpp
@@ -15,21 +15,15 @@
    Contributing authors: Mike Parks (SNL), Ezwanur Rahman, J.T. Foster (UTSA)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstring>
-#include <cstdio>
-#include <Eigen/Eigen>
 #include "fix_smd_wall_surface.h"
+#include <mpi.h>
+#include <cstring>
+#include <cstdlib>
+#include <Eigen/Eigen>
 #include "atom.h"
 #include "domain.h"
 #include "force.h"
 #include "comm.h"
-#include "update.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "pair.h"
-#include "lattice.h"
 #include "memory.h"
 #include "error.h"
 #include "atom_vec.h"
diff --git a/src/USER-SMD/pair_smd_hertz.cpp b/src/USER-SMD/pair_smd_hertz.cpp
index 541be9f05c..97be94d833 100644
--- a/src/USER-SMD/pair_smd_hertz.cpp
+++ b/src/USER-SMD/pair_smd_hertz.cpp
@@ -26,17 +26,14 @@
    Contributing author: Mike Parks (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_smd_hertz.h"
+#include <mpi.h>
 #include <cmath>
-#include <cfloat>
 #include <cstdlib>
 #include <cstring>
-#include "pair_smd_hertz.h"
 #include "atom.h"
 #include "domain.h"
 #include "force.h"
-#include "update.h"
-#include "modify.h"
-#include "fix.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/USER-SMD/pair_smd_tlsph.cpp b/src/USER-SMD/pair_smd_tlsph.cpp
index 1d7bbca780..0dff905962 100644
--- a/src/USER-SMD/pair_smd_tlsph.cpp
+++ b/src/USER-SMD/pair_smd_tlsph.cpp
@@ -22,15 +22,13 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cfloat>
-#include <cstdlib>
-#include <cstring>
-#include <cstdio>
-#include <iostream>
-#include <map>
-#include <Eigen/Eigen>
 #include "pair_smd_tlsph.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
+#include <string>
+#include <iostream>
+#include <Eigen/Eigen>
 #include "fix_smd_tlsph_reference_configuration.h"
 #include "atom.h"
 #include "domain.h"
@@ -41,12 +39,9 @@
 #include "fix.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "neigh_list.h"
 #include "neigh_request.h"
 #include "memory.h"
 #include "error.h"
-#include "math_special.h"
-#include "update.h"
 #include "smd_material_models.h"
 #include "smd_kernels.h"
 #include "smd_math.h"
diff --git a/src/USER-SMD/pair_smd_triangulated_surface.cpp b/src/USER-SMD/pair_smd_triangulated_surface.cpp
index d3a4983379..f9052be087 100644
--- a/src/USER-SMD/pair_smd_triangulated_surface.cpp
+++ b/src/USER-SMD/pair_smd_triangulated_surface.cpp
@@ -26,20 +26,15 @@
    Contributing author: Mike Parks (SNL)
 ------------------------------------------------------------------------- */
 
+#include "pair_smd_triangulated_surface.h"
+#include <mpi.h>
 #include <cmath>
-#include <cfloat>
 #include <cstdlib>
 #include <cstring>
-#include <cstdio>
-#include <iostream>
 #include <Eigen/Eigen>
-#include "pair_smd_triangulated_surface.h"
 #include "atom.h"
 #include "domain.h"
 #include "force.h"
-#include "update.h"
-#include "modify.h"
-#include "fix.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/USER-SMD/pair_smd_ulsph.cpp b/src/USER-SMD/pair_smd_ulsph.cpp
index 2c4a2de989..9e824ded3c 100644
--- a/src/USER-SMD/pair_smd_ulsph.cpp
+++ b/src/USER-SMD/pair_smd_ulsph.cpp
@@ -22,19 +22,13 @@
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cfloat>
-#include <cstdlib>
-#include <cstring>
-#include <cstdio>
-#include <iostream>
 #include "pair_smd_ulsph.h"
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "domain.h"
 #include "force.h"
 #include "update.h"
-#include "modify.h"
-#include "fix.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
diff --git a/src/USER-SMD/smd_material_models.cpp b/src/USER-SMD/smd_material_models.cpp
index 4213428872..5ee67fbb4e 100644
--- a/src/USER-SMD/smd_material_models.cpp
+++ b/src/USER-SMD/smd_material_models.cpp
@@ -21,6 +21,10 @@
 
  See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
+#include "smd_material_models.h"
+#include <cmath>
+#include <cstdlib>
+#include <utility>
 #include <iostream>
 #include <cstdio>
 #include "math_special.h"

From 39873fb7a3367367a6bba05fe4dffdf2dbd11cd8 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 10 Jul 2019 16:53:26 -0600
Subject: [PATCH 459/760] Fix issue in Kokkos neigh list when using
 half-from-full

---
 src/KOKKOS/neigh_list_kokkos.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp
index 1c78fe3a68..a5d832cab6 100644
--- a/src/KOKKOS/neigh_list_kokkos.cpp
+++ b/src/KOKKOS/neigh_list_kokkos.cpp
@@ -36,7 +36,7 @@ void NeighListKokkos<Device>::grow(int nmax)
 {
   // skip if this list is already long enough to store nmax atoms
 
-  if (nmax <= maxatoms) return;
+  if (nmax <= maxatoms && d_neighbors.extent(1) >= maxneighs) return;
   maxatoms = nmax;
 
   k_ilist =

From 789d6a991eba4840315c239f69e51d96aa5bf49f Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 10 Jul 2019 17:01:46 -0600
Subject: [PATCH 460/760] Update comment

---
 src/KOKKOS/neigh_list_kokkos.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp
index a5d832cab6..2b9c5ef645 100644
--- a/src/KOKKOS/neigh_list_kokkos.cpp
+++ b/src/KOKKOS/neigh_list_kokkos.cpp
@@ -35,6 +35,7 @@ template<class Device>
 void NeighListKokkos<Device>::grow(int nmax)
 {
   // skip if this list is already long enough to store nmax atoms
+  //  and maxneighs neighbors
 
   if (nmax <= maxatoms && d_neighbors.extent(1) >= maxneighs) return;
   maxatoms = nmax;

From 1a0662c3860a68a38ee370812b069b58f8f7821d Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 10 Jul 2019 22:11:47 -0500
Subject: [PATCH 461/760] Some corrections and additions to kim_commands docs

---
 doc/src/kim_commands.txt | 14 +++++++++-----
 1 file changed, 9 insertions(+), 5 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 437b768df6..1356ade9e2 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -35,7 +35,7 @@ kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657
 kim_interactions C H O
 kim_init Sim_LAMMPS_IFF_OtherInfo_AuthorList_Year_Species__SM_064312669787_000 real
 kim_interactions fixed_types
-kim_query a0 get_lattice_constant_fcc species=\["Al"] units=\["angstrom"\] :pre
+kim_query a0 get_lattice_constant_fcc species=\["Al"\] units=\["angstrom"\] :pre
 
 
 [Description:]
@@ -105,12 +105,16 @@ The URL for such a page is constructed from the
 "extended KIM ID"_https://openkim.org/about-kim-ids/ of the IM:
 
 https://openkim.org/id/extended_KIM_ID
+or
+https://openkim.org/id/short_KIM_ID
 :pre
 
 For example for the Stillinger-Weber potential
 listed above the Model Page is located at:
 
 "https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005"_https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005
+or
+"https://openkim.org/id/MO_405512056662_005"_https://openkim.org/id/MO_405512056662_005
 :pre
 
 See the "current list of KIM PMs and SMs archived in OpenKIM"_https://openkim.org/browse/models/by-species.
@@ -271,8 +275,8 @@ OpenKIM IM Execution ({kim_interactions}) :h5
 
 The second and final step in using an OpenKIM IM is to execute the
 {kim_interactions} command. This command must be preceded by a {kim_init}
-command and a "create_box"_create_box.html command,
-which defines the number of atom types {N}.
+command and a command that creates the simulation box (such as
+"create_box"_create_box.html), which defines the number of atom types {N}.
 The {kim_interactions} command has one argument {typeargs}. This argument
 contains either a list of {N} chemical species, which defines a mapping between
 atom types in LAMMPS to the available species in the OpenKIM IM, or the
@@ -338,7 +342,7 @@ Note also that parameters like cutoff radii and charge tolerances,
 which have an effect on IM predictions, are also included in the
 SM definition ensuring reproducibility.
 
-NOTE: When using using {kim_init} and {kim_interactions} to select
+NOTE: When using {kim_init} and {kim_interactions} to select
 and set up an OpenKIM IM, other LAMMPS commands
 for the same functions (such as pair_style, pair_coeff, bond_style,
 bond_coeff, fixes related to charge equilibration, etc.) should normally
@@ -356,7 +360,7 @@ argument of the {kim_query command}.  The second required argument
 (e.g. {get_lattice_constant_fcc}).
 All following arguments are parameters handed over to the web query
 in the format {keyword=value}.  The list of supported keywords and
-and the type and format of their values depend on the query function
+the type and format of their values depend on the query function
 used.
 
 NOTE: The current list of supported query functions is available on the OpenKIM

From d05787ab99994e3cb6533280265026e55679e8aa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Jul 2019 07:16:53 -0400
Subject: [PATCH 462/760] clean up include in USER-REAXC

---
 src/USER-REAXC/compute_spec_atom.cpp    |  8 +-------
 src/USER-REAXC/compute_spec_atom.h      |  1 -
 src/USER-REAXC/fix_qeq_reax.cpp         |  9 ++++-----
 src/USER-REAXC/fix_reaxc.cpp            |  2 --
 src/USER-REAXC/fix_reaxc_bonds.cpp      | 12 ++----------
 src/USER-REAXC/fix_reaxc_bonds.h        |  1 -
 src/USER-REAXC/fix_reaxc_species.cpp    | 12 ++++--------
 src/USER-REAXC/fix_reaxc_species.h      |  5 -----
 src/USER-REAXC/pair_reaxc.cpp           |  9 ++++++---
 src/USER-REAXC/reaxc_allocate.cpp       |  7 +++----
 src/USER-REAXC/reaxc_bond_orders.cpp    |  6 ++++--
 src/USER-REAXC/reaxc_bonds.cpp          |  7 +++----
 src/USER-REAXC/reaxc_control.cpp        |  4 ++--
 src/USER-REAXC/reaxc_ffield.cpp         |  8 +++++---
 src/USER-REAXC/reaxc_ffield.h           |  1 +
 src/USER-REAXC/reaxc_forces.cpp         |  9 +++------
 src/USER-REAXC/reaxc_hydrogen_bonds.cpp |  5 +++--
 src/USER-REAXC/reaxc_init_md.cpp        |  9 +++++----
 src/USER-REAXC/reaxc_init_md.h          |  2 +-
 src/USER-REAXC/reaxc_io_tools.cpp       | 10 +++-------
 src/USER-REAXC/reaxc_list.cpp           |  2 +-
 src/USER-REAXC/reaxc_lookup.cpp         |  5 +++--
 src/USER-REAXC/reaxc_lookup.h           |  6 ++++--
 src/USER-REAXC/reaxc_multi_body.cpp     |  8 ++++----
 src/USER-REAXC/reaxc_nonbonded.cpp      |  7 ++++---
 src/USER-REAXC/reaxc_reset_tools.cpp    |  4 ++--
 src/USER-REAXC/reaxc_system_props.cpp   |  6 ++----
 src/USER-REAXC/reaxc_system_props.h     |  1 +
 src/USER-REAXC/reaxc_tool_box.cpp       |  6 ++++--
 src/USER-REAXC/reaxc_tool_box.h         |  2 +-
 src/USER-REAXC/reaxc_torsion_angles.cpp |  6 +++---
 src/USER-REAXC/reaxc_traj.cpp           |  8 +++++---
 src/USER-REAXC/reaxc_valence_angles.cpp |  5 +++--
 src/USER-REAXC/reaxc_vector.cpp         |  4 ++--
 src/USER-REAXC/reaxc_vector.h           |  2 --
 35 files changed, 89 insertions(+), 110 deletions(-)

diff --git a/src/USER-REAXC/compute_spec_atom.cpp b/src/USER-REAXC/compute_spec_atom.cpp
index 77b82b3e55..bc5b26b699 100644
--- a/src/USER-REAXC/compute_spec_atom.cpp
+++ b/src/USER-REAXC/compute_spec_atom.cpp
@@ -11,19 +11,13 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstring>
 #include "compute_spec_atom.h"
-#include "math_extra.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "force.h"
-#include "domain.h"
 #include "memory.h"
 #include "error.h"
-
-#include "reaxc_defs.h"
-#include "reaxc_types.h"
 #include "pair_reaxc.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-REAXC/compute_spec_atom.h b/src/USER-REAXC/compute_spec_atom.h
index 4d5cb86d71..cf0aa0215d 100644
--- a/src/USER-REAXC/compute_spec_atom.h
+++ b/src/USER-REAXC/compute_spec_atom.h
@@ -21,7 +21,6 @@ ComputeStyle(SPEC/ATOM,ComputeSpecAtom)
 #define LMP_COMPUTE_SPEC_ATOM_H
 
 #include "compute.h"
-#include "pointers.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp
index faa0632608..be6eccf764 100644
--- a/src/USER-REAXC/fix_qeq_reax.cpp
+++ b/src/USER-REAXC/fix_qeq_reax.cpp
@@ -18,15 +18,13 @@
      Hybrid and sub-group capabilities: Ray Shan (Sandia)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "fix_qeq_reax.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "pair_reaxc.h"
 #include "atom.h"
 #include "comm.h"
-#include "domain.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
@@ -39,6 +37,7 @@
 #include "citeme.h"
 #include "error.h"
 #include "reaxc_defs.h"
+#include "reaxc_types.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-REAXC/fix_reaxc.cpp b/src/USER-REAXC/fix_reaxc.cpp
index dc67ad6ffb..c98adf5b45 100644
--- a/src/USER-REAXC/fix_reaxc.cpp
+++ b/src/USER-REAXC/fix_reaxc.cpp
@@ -23,8 +23,6 @@
 
 #include "fix_reaxc.h"
 #include "atom.h"
-#include "pair.h"
-#include "comm.h"
 #include "memory.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-REAXC/fix_reaxc_bonds.cpp b/src/USER-REAXC/fix_reaxc_bonds.cpp
index 9dc347826f..f7ad7ed6d4 100644
--- a/src/USER-REAXC/fix_reaxc_bonds.cpp
+++ b/src/USER-REAXC/fix_reaxc_bonds.cpp
@@ -15,22 +15,14 @@
    Contributing author: Ray Shan (Sandia, tnshan@sandia.gov)
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
-#include <cstring>
-#include "fix_ave_atom.h"
 #include "fix_reaxc_bonds.h"
+#include <mpi.h>
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "pair_reaxc.h"
-#include "modify.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
-#include "comm.h"
 #include "force.h"
-#include "compute.h"
-#include "input.h"
-#include "variable.h"
 #include "memory.h"
 #include "error.h"
 #include "reaxc_list.h"
diff --git a/src/USER-REAXC/fix_reaxc_bonds.h b/src/USER-REAXC/fix_reaxc_bonds.h
index 60f41beb02..e83e01f1d5 100644
--- a/src/USER-REAXC/fix_reaxc_bonds.h
+++ b/src/USER-REAXC/fix_reaxc_bonds.h
@@ -21,7 +21,6 @@ FixStyle(reax/c/bonds,FixReaxCBonds)
 #define LMP_FIX_REAXC_BONDS_H
 
 #include "fix.h"
-#include "pointers.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/USER-REAXC/fix_reaxc_species.cpp b/src/USER-REAXC/fix_reaxc_species.cpp
index 46426d484a..74692f1c9b 100644
--- a/src/USER-REAXC/fix_reaxc_species.cpp
+++ b/src/USER-REAXC/fix_reaxc_species.cpp
@@ -16,27 +16,23 @@
                          Oleg Sergeev (VNIIA, sergeev@vniia.ru)
 ------------------------------------------------------------------------- */
 
+#include "fix_reaxc_species.h"
+#include <mpi.h>
 #include <cstdlib>
-#include <cmath>
 #include <cstring>
 #include "fix_ave_atom.h"
-#include "fix_reaxc_species.h"
 #include "atom.h"
 #include "domain.h"
 #include "update.h"
-#include "pair_reaxc.h"
 #include "modify.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "comm.h"
 #include "force.h"
-#include "compute.h"
-#include "input.h"
-#include "variable.h"
 #include "memory.h"
 #include "error.h"
-#include "reaxc_list.h"
+#include "pair_reaxc.h"
+#include "reaxc_defs.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-REAXC/fix_reaxc_species.h b/src/USER-REAXC/fix_reaxc_species.h
index 23a470fd0a..937af98527 100644
--- a/src/USER-REAXC/fix_reaxc_species.h
+++ b/src/USER-REAXC/fix_reaxc_species.h
@@ -21,11 +21,6 @@ FixStyle(reax/c/species,FixReaxCSpecies)
 #define LMP_FIX_REAXC_SPECIES_H
 
 #include "fix.h"
-#include "pointers.h"
-
-#include "pair_reaxc.h"
-#include "reaxc_types.h"
-#include "reaxc_defs.h"
 
 #define BUFLEN 1000
 
diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp
index 224f3e2568..959405576e 100644
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@@ -20,8 +20,12 @@
    Hybrid and hybrid/overlay compatibility added by Ray Shan (Sandia)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "pair_reaxc.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+#include <strings.h>
 #include "atom.h"
 #include "update.h"
 #include "force.h"
@@ -36,6 +40,7 @@
 #include "memory.h"
 #include "error.h"
 
+#include "reaxc_defs.h"
 #include "reaxc_types.h"
 #include "reaxc_allocate.h"
 #include "reaxc_control.h"
@@ -46,9 +51,7 @@
 #include "reaxc_list.h"
 #include "reaxc_lookup.h"
 #include "reaxc_reset_tools.h"
-#include "reaxc_traj.h"
 #include "reaxc_vector.h"
-#include "fix_reaxc_bonds.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-REAXC/reaxc_allocate.cpp b/src/USER-REAXC/reaxc_allocate.cpp
index 460f8aeb6a..6303db5619 100644
--- a/src/USER-REAXC/reaxc_allocate.cpp
+++ b/src/USER-REAXC/reaxc_allocate.cpp
@@ -24,14 +24,13 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include "pair_reaxc.h"
 #include "reaxc_allocate.h"
+#include <cstdlib>
+#include "reaxc_defs.h"
 #include "reaxc_list.h"
-#include "reaxc_reset_tools.h"
 #include "reaxc_tool_box.h"
-#include "reaxc_vector.h"
 
-#if defined(_OPENMP)
+#if defined(LMP_USER_OMP) && defined(_OPENMP)
 #include <omp.h>
 #endif
 
diff --git a/src/USER-REAXC/reaxc_bond_orders.cpp b/src/USER-REAXC/reaxc_bond_orders.cpp
index 1ed58a0bfd..869e796661 100644
--- a/src/USER-REAXC/reaxc_bond_orders.cpp
+++ b/src/USER-REAXC/reaxc_bond_orders.cpp
@@ -24,9 +24,11 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include "pair_reaxc.h"
-#include "reaxc_types.h"
 #include "reaxc_bond_orders.h"
+#include <cmath>
+#include "pair.h"
+#include "reaxc_defs.h"
+#include "reaxc_types.h"
 #include "reaxc_list.h"
 #include "reaxc_vector.h"
 
diff --git a/src/USER-REAXC/reaxc_bonds.cpp b/src/USER-REAXC/reaxc_bonds.cpp
index 48fb872324..4cfd2a3c3a 100644
--- a/src/USER-REAXC/reaxc_bonds.cpp
+++ b/src/USER-REAXC/reaxc_bonds.cpp
@@ -24,12 +24,11 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include "pair_reaxc.h"
 #include "reaxc_bonds.h"
-#include "reaxc_bond_orders.h"
+#include <cmath>
+#include "pair.h"
+#include "reaxc_defs.h"
 #include "reaxc_list.h"
-#include "reaxc_tool_box.h"
-#include "reaxc_vector.h"
 
 void Bonds( reax_system *system, control_params * /*control*/,
             simulation_data *data, storage *workspace, reax_list **lists,
diff --git a/src/USER-REAXC/reaxc_control.cpp b/src/USER-REAXC/reaxc_control.cpp
index 060c1a0342..12aa989fa2 100644
--- a/src/USER-REAXC/reaxc_control.cpp
+++ b/src/USER-REAXC/reaxc_control.cpp
@@ -24,10 +24,10 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include "reaxc_control.h"
 #include <cstdlib>
 #include <cstring>
-#include "pair_reaxc.h"
-#include "reaxc_control.h"
+#include "reaxc_defs.h"
 #include "reaxc_tool_box.h"
 
 #include "error.h"
diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/USER-REAXC/reaxc_ffield.cpp
index 2160d180cf..e3a6645fc2 100644
--- a/src/USER-REAXC/reaxc_ffield.cpp
+++ b/src/USER-REAXC/reaxc_ffield.cpp
@@ -24,14 +24,16 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include "reaxc_ffield.h"
+#include <mpi.h>
+#include <cctype>
+#include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "pair_reaxc.h"
+#include "reaxc_defs.h"
 #include "error.h"
-#include "reaxc_ffield.h"
 #include "reaxc_tool_box.h"
 
-
 char Read_Force_Field( FILE *fp, reax_interaction *reax,
                        control_params *control )
 {
diff --git a/src/USER-REAXC/reaxc_ffield.h b/src/USER-REAXC/reaxc_ffield.h
index 7cef730f91..b6fe1c9ea9 100644
--- a/src/USER-REAXC/reaxc_ffield.h
+++ b/src/USER-REAXC/reaxc_ffield.h
@@ -28,6 +28,7 @@
 #define __FFIELD_H_
 
 #include "reaxc_types.h"
+#include <cstdio>
 
 char Read_Force_Field( FILE*, reax_interaction*, control_params* );
 
diff --git a/src/USER-REAXC/reaxc_forces.cpp b/src/USER-REAXC/reaxc_forces.cpp
index 79094ece43..6cd627f05d 100644
--- a/src/USER-REAXC/reaxc_forces.cpp
+++ b/src/USER-REAXC/reaxc_forces.cpp
@@ -24,25 +24,22 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include <cstring>
-#include "pair_reaxc.h"
 #include "reaxc_forces.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "reaxc_bond_orders.h"
 #include "reaxc_bonds.h"
 #include "reaxc_hydrogen_bonds.h"
-#include "reaxc_io_tools.h"
 #include "reaxc_list.h"
-#include "reaxc_lookup.h"
 #include "reaxc_multi_body.h"
 #include "reaxc_nonbonded.h"
-#include "reaxc_tool_box.h"
 #include "reaxc_torsion_angles.h"
 #include "reaxc_valence_angles.h"
 #include "reaxc_vector.h"
 
 #include "error.h"
 
-
 interaction_function Interaction_Functions[NUM_INTRS];
 
 void Dummy_Interaction( reax_system * /*system*/, control_params * /*control*/,
diff --git a/src/USER-REAXC/reaxc_hydrogen_bonds.cpp b/src/USER-REAXC/reaxc_hydrogen_bonds.cpp
index be34df7571..5929703bad 100644
--- a/src/USER-REAXC/reaxc_hydrogen_bonds.cpp
+++ b/src/USER-REAXC/reaxc_hydrogen_bonds.cpp
@@ -24,9 +24,10 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include "pair_reaxc.h"
 #include "reaxc_hydrogen_bonds.h"
-#include "reaxc_bond_orders.h"
+#include <cmath>
+#include "pair.h"
+#include "reaxc_defs.h"
 #include "reaxc_list.h"
 #include "reaxc_valence_angles.h"
 #include "reaxc_vector.h"
diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp
index a0e15e98f5..966ad78c34 100644
--- a/src/USER-REAXC/reaxc_init_md.cpp
+++ b/src/USER-REAXC/reaxc_init_md.cpp
@@ -24,18 +24,19 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include <cstring>
-#include "pair_reaxc.h"
 #include "reaxc_init_md.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+#include "reaxc_defs.h"
 #include "reaxc_allocate.h"
 #include "reaxc_forces.h"
 #include "reaxc_io_tools.h"
 #include "reaxc_list.h"
 #include "reaxc_lookup.h"
 #include "reaxc_reset_tools.h"
-#include "reaxc_system_props.h"
 #include "reaxc_tool_box.h"
-#include "reaxc_vector.h"
 
 #include "error.h"
 
diff --git a/src/USER-REAXC/reaxc_init_md.h b/src/USER-REAXC/reaxc_init_md.h
index ab519a4c72..5d593f50ea 100644
--- a/src/USER-REAXC/reaxc_init_md.h
+++ b/src/USER-REAXC/reaxc_init_md.h
@@ -28,7 +28,7 @@
 #define __INIT_MD_H_
 
 #include "reaxc_types.h"
-
+#include <mpi.h>
 
 void Initialize( reax_system*, control_params*, simulation_data*, storage*,
                  reax_list**, output_controls*, mpi_datatypes*, MPI_Comm );
diff --git a/src/USER-REAXC/reaxc_io_tools.cpp b/src/USER-REAXC/reaxc_io_tools.cpp
index f4a1486c48..f68a2a2abb 100644
--- a/src/USER-REAXC/reaxc_io_tools.cpp
+++ b/src/USER-REAXC/reaxc_io_tools.cpp
@@ -24,16 +24,12 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include <cstring>
-#include "pair_reaxc.h"
-#include "update.h"
 #include "reaxc_io_tools.h"
-#include "reaxc_list.h"
-#include "reaxc_reset_tools.h"
+#include <cstdio>
+#include <cstring>
+#include "reaxc_defs.h"
 #include "reaxc_system_props.h"
-#include "reaxc_tool_box.h"
 #include "reaxc_traj.h"
-#include "reaxc_vector.h"
 
 int Init_Output_Files( reax_system *system, control_params *control,
                        output_controls *out_control, mpi_datatypes *mpi_data,
diff --git a/src/USER-REAXC/reaxc_list.cpp b/src/USER-REAXC/reaxc_list.cpp
index cd4f815286..53bd05bc8d 100644
--- a/src/USER-REAXC/reaxc_list.cpp
+++ b/src/USER-REAXC/reaxc_list.cpp
@@ -24,8 +24,8 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include "pair_reaxc.h"
 #include "reaxc_list.h"
+#include "reaxc_defs.h"
 #include "reaxc_tool_box.h"
 
 #include "error.h"
diff --git a/src/USER-REAXC/reaxc_lookup.cpp b/src/USER-REAXC/reaxc_lookup.cpp
index 8d33a33fba..622483fdc9 100644
--- a/src/USER-REAXC/reaxc_lookup.cpp
+++ b/src/USER-REAXC/reaxc_lookup.cpp
@@ -24,12 +24,13 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include "pair_reaxc.h"
 #include "reaxc_lookup.h"
+#include <mpi.h>
+#include <cstdlib>
+#include "reaxc_defs.h"
 #include "reaxc_nonbonded.h"
 #include "reaxc_tool_box.h"
 
-
 void Tridiagonal_Solve( const double *a, const double *b,
                         double *c, double *d, double *x, unsigned int n){
   int i;
diff --git a/src/USER-REAXC/reaxc_lookup.h b/src/USER-REAXC/reaxc_lookup.h
index 3fd0c2581a..3aae7e0b63 100644
--- a/src/USER-REAXC/reaxc_lookup.h
+++ b/src/USER-REAXC/reaxc_lookup.h
@@ -28,6 +28,7 @@
 #define __LOOKUP_H_
 
 #include "reaxc_types.h"
+namespace LAMMPS_NS { class Error; }
 
 void Tridiagonal_Solve( const double *a, const double *b,
                         double *c, double *d, double *x, unsigned int n);
@@ -35,8 +36,9 @@ void Tridiagonal_Solve( const double *a, const double *b,
 void Natural_Cubic_Spline( LAMMPS_NS::Error*, const double *h, const double *f,
                            cubic_spline_coef *coef, unsigned int n );
 
-void Complete_Cubic_Spline( LAMMPS_NS::Error*, const double *h, const double *f, double v0, double vlast,
-                            cubic_spline_coef *coef, unsigned int n );
+void Complete_Cubic_Spline( LAMMPS_NS::Error*, const double *h, const double *f,
+                            double v0, double vlast, cubic_spline_coef *coef,
+                            unsigned int n );
 
 int Init_Lookup_Tables( reax_system*, control_params*, storage*,
                         mpi_datatypes*, char* );
diff --git a/src/USER-REAXC/reaxc_multi_body.cpp b/src/USER-REAXC/reaxc_multi_body.cpp
index 371b8ed65e..ed1a3d5ac1 100644
--- a/src/USER-REAXC/reaxc_multi_body.cpp
+++ b/src/USER-REAXC/reaxc_multi_body.cpp
@@ -24,12 +24,12 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include <cstring>
-#include "pair_reaxc.h"
 #include "reaxc_multi_body.h"
-#include "reaxc_bond_orders.h"
+#include <cmath>
+#include <cstring>
+#include "pair.h"
+#include "reaxc_defs.h"
 #include "reaxc_list.h"
-#include "reaxc_vector.h"
 
 void Atom_Energy( reax_system *system, control_params *control,
                   simulation_data *data, storage *workspace, reax_list **lists,
diff --git a/src/USER-REAXC/reaxc_nonbonded.cpp b/src/USER-REAXC/reaxc_nonbonded.cpp
index b0fea8c1b9..497a1a0ebe 100644
--- a/src/USER-REAXC/reaxc_nonbonded.cpp
+++ b/src/USER-REAXC/reaxc_nonbonded.cpp
@@ -24,10 +24,11 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include "pair_reaxc.h"
-#include "reaxc_types.h"
 #include "reaxc_nonbonded.h"
-#include "reaxc_bond_orders.h"
+#include <cmath>
+#include "pair.h"
+#include "reaxc_defs.h"
+#include "reaxc_types.h"
 #include "reaxc_list.h"
 #include "reaxc_vector.h"
 
diff --git a/src/USER-REAXC/reaxc_reset_tools.cpp b/src/USER-REAXC/reaxc_reset_tools.cpp
index c72ccbadcd..91b1a9e14f 100644
--- a/src/USER-REAXC/reaxc_reset_tools.cpp
+++ b/src/USER-REAXC/reaxc_reset_tools.cpp
@@ -24,9 +24,9 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include <cstring>
-#include "pair_reaxc.h"
 #include "reaxc_reset_tools.h"
+#include <cstring>
+#include "reaxc_defs.h"
 #include "reaxc_list.h"
 #include "reaxc_tool_box.h"
 #include "reaxc_vector.h"
diff --git a/src/USER-REAXC/reaxc_system_props.cpp b/src/USER-REAXC/reaxc_system_props.cpp
index 5024feffcf..166f070be6 100644
--- a/src/USER-REAXC/reaxc_system_props.cpp
+++ b/src/USER-REAXC/reaxc_system_props.cpp
@@ -24,11 +24,9 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include "pair_reaxc.h"
 #include "reaxc_system_props.h"
-#include "reaxc_tool_box.h"
-#include "reaxc_vector.h"
-
+#include <mpi.h>
+#include "reaxc_defs.h"
 
 void Compute_System_Energy( reax_system *system, simulation_data *data,
                             MPI_Comm comm )
diff --git a/src/USER-REAXC/reaxc_system_props.h b/src/USER-REAXC/reaxc_system_props.h
index 161060e184..4d80e22966 100644
--- a/src/USER-REAXC/reaxc_system_props.h
+++ b/src/USER-REAXC/reaxc_system_props.h
@@ -28,6 +28,7 @@
 #define __SYSTEM_PROP_H_
 
 #include "reaxc_types.h"
+#include <mpi.h>
 
 void Compute_System_Energy( reax_system*, simulation_data*, MPI_Comm );
 
diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/USER-REAXC/reaxc_tool_box.cpp
index 2cf66d8655..811c2ed0ee 100644
--- a/src/USER-REAXC/reaxc_tool_box.cpp
+++ b/src/USER-REAXC/reaxc_tool_box.cpp
@@ -24,9 +24,11 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include <cstring>
-#include "pair_reaxc.h"
 #include "reaxc_tool_box.h"
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "reaxc_defs.h"
 
 #if !defined(_MSC_VER)
 #include <sys/time.h>
diff --git a/src/USER-REAXC/reaxc_tool_box.h b/src/USER-REAXC/reaxc_tool_box.h
index 0465376dba..b325819265 100644
--- a/src/USER-REAXC/reaxc_tool_box.h
+++ b/src/USER-REAXC/reaxc_tool_box.h
@@ -28,7 +28,7 @@
 #define __TOOL_BOX_H_
 
 #include "reaxc_types.h"
-#include "reaxc_defs.h"
+namespace LAMMPS_NS { class Error; }
 
 /* from system_props.h */
 double Get_Time( );
diff --git a/src/USER-REAXC/reaxc_torsion_angles.cpp b/src/USER-REAXC/reaxc_torsion_angles.cpp
index ed76368d68..ce944b217f 100644
--- a/src/USER-REAXC/reaxc_torsion_angles.cpp
+++ b/src/USER-REAXC/reaxc_torsion_angles.cpp
@@ -24,11 +24,11 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include "pair_reaxc.h"
 #include "reaxc_torsion_angles.h"
-#include "reaxc_bond_orders.h"
+#include <cmath>
+#include "pair.h"
+#include "reaxc_defs.h"
 #include "reaxc_list.h"
-#include "reaxc_tool_box.h"
 #include "reaxc_vector.h"
 
 #define MIN_SINE 1e-10
diff --git a/src/USER-REAXC/reaxc_traj.cpp b/src/USER-REAXC/reaxc_traj.cpp
index a536445113..fb493feae5 100644
--- a/src/USER-REAXC/reaxc_traj.cpp
+++ b/src/USER-REAXC/reaxc_traj.cpp
@@ -24,11 +24,13 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include <cstring>
-#include "pair_reaxc.h"
 #include "reaxc_traj.h"
+#include <mpi.h>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "reaxc_defs.h"
 #include "reaxc_list.h"
-#include "reaxc_tool_box.h"
 
 #include "error.h"
 
diff --git a/src/USER-REAXC/reaxc_valence_angles.cpp b/src/USER-REAXC/reaxc_valence_angles.cpp
index 4ba870b6d9..560955fa9d 100644
--- a/src/USER-REAXC/reaxc_valence_angles.cpp
+++ b/src/USER-REAXC/reaxc_valence_angles.cpp
@@ -24,9 +24,10 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include "pair_reaxc.h"
 #include "reaxc_valence_angles.h"
-#include "reaxc_bond_orders.h"
+#include <cmath>
+#include "pair.h"
+#include "reaxc_defs.h"
 #include "reaxc_list.h"
 #include "reaxc_vector.h"
 
diff --git a/src/USER-REAXC/reaxc_vector.cpp b/src/USER-REAXC/reaxc_vector.cpp
index b54d329ce9..207d745df3 100644
--- a/src/USER-REAXC/reaxc_vector.cpp
+++ b/src/USER-REAXC/reaxc_vector.cpp
@@ -24,9 +24,9 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include "pair_reaxc.h"
 #include "reaxc_vector.h"
-
+#include <cmath>
+#include "reaxc_defs.h"
 
 void rvec_Copy( rvec dest, rvec src )
 {
diff --git a/src/USER-REAXC/reaxc_vector.h b/src/USER-REAXC/reaxc_vector.h
index 906b200dc9..549c1f927c 100644
--- a/src/USER-REAXC/reaxc_vector.h
+++ b/src/USER-REAXC/reaxc_vector.h
@@ -27,9 +27,7 @@
 #ifndef __VECTOR_H_
 #define __VECTOR_H_
 
-#include "pair.h"
 #include "reaxc_types.h"
-#include "reaxc_defs.h"
 
 void rvec_Copy( rvec, rvec );
 void rvec_Scale( rvec, double, rvec );

From ca4b26ddf8e0c0a6f7060387c999b21c3f13c9db Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Jul 2019 07:22:41 -0400
Subject: [PATCH 463/760] fix up some leftover include issues that got
 overlooked in previous changes

---
 src/USER-PTM/ptm_structure_matcher.cpp |  8 ++------
 src/USER-PTM/ptm_structure_matcher.h   |  2 +-
 src/USER-QTB/fix_qbmsst.cpp            | 11 +----------
 src/USER-QTB/fix_qtb.cpp               |  9 +--------
 src/USER-SDPD/fix_meso_move.cpp        |  3 +--
 src/USER-SDPD/fix_rigid_meso.cpp       |  7 -------
 src/USER-SMD/pair_smd_ulsph.cpp        |  3 +++
 src/USER-UEF/dump_cfg_uef.cpp          |  1 -
 src/USER-YAFF/angle_cross.cpp          |  1 +
 src/USER-YAFF/angle_mm3.cpp            |  2 +-
 10 files changed, 11 insertions(+), 36 deletions(-)

diff --git a/src/USER-PTM/ptm_structure_matcher.cpp b/src/USER-PTM/ptm_structure_matcher.cpp
index d50676a3c1..b587ad225f 100644
--- a/src/USER-PTM/ptm_structure_matcher.cpp
+++ b/src/USER-PTM/ptm_structure_matcher.cpp
@@ -7,20 +7,16 @@ The above copyright notice and this permission notice shall be included in all c
 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
 */
 
-#include <cstdio>
-#include <cstdlib>
+#include "ptm_structure_matcher.h"
 #include <cstring>
 #include <cmath>
-#include <cfloat>
-#include <cassert>
-#include <algorithm>
+#include <utility>
 #include "ptm_convex_hull_incremental.h"
 #include "ptm_canonical_coloured.h"
 #include "ptm_graph_data.h"
 #include "ptm_graph_tools.h"
 #include "ptm_normalize_vertices.h"
 #include "ptm_polar.h"
-#include "ptm_structure_matcher.h"
 #include "ptm_constants.h"
 
 
diff --git a/src/USER-PTM/ptm_structure_matcher.h b/src/USER-PTM/ptm_structure_matcher.h
index e75892f8cb..63bc5ed1fe 100644
--- a/src/USER-PTM/ptm_structure_matcher.h
+++ b/src/USER-PTM/ptm_structure_matcher.h
@@ -12,7 +12,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 
 #include "ptm_initialize_data.h"
 #include "ptm_constants.h"
-
+#include "ptm_convex_hull_incremental.h"
 
 namespace ptm {
 
diff --git a/src/USER-QTB/fix_qbmsst.cpp b/src/USER-QTB/fix_qbmsst.cpp
index b9b07664d2..abbf1701b8 100644
--- a/src/USER-QTB/fix_qbmsst.cpp
+++ b/src/USER-QTB/fix_qbmsst.cpp
@@ -16,31 +16,22 @@
    Implementation of the Multi-Scale Shock Method with quantum nuclear effects
 ------------------------------------------------------------------------- */
 
+#include "fix_qbmsst.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
-#include "fix_qbmsst.h"
-#include "math_extra.h"
 #include "atom.h"
-#include "atom_vec_ellipsoid.h"
 #include "force.h"
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
 #include "domain.h"
-#include "region.h"
-#include "respa.h"
 #include "comm.h"
-#include "input.h"
-#include "output.h"
-#include "variable.h"
 #include "random_mars.h"
 #include "memory.h"
 #include "error.h"
-#include "group.h"
 #include "kspace.h"
-#include "thermo.h"
 #include "utils.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-QTB/fix_qtb.cpp b/src/USER-QTB/fix_qtb.cpp
index 015f953b8e..593ca31006 100644
--- a/src/USER-QTB/fix_qtb.cpp
+++ b/src/USER-QTB/fix_qtb.cpp
@@ -16,28 +16,21 @@
    Implementation of the colored thermostat for quantum nuclear effects
 ------------------------------------------------------------------------- */
 
+#include "fix_qtb.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include <cstdlib>
-#include "fix_qtb.h"
-#include "math_extra.h"
 #include "atom.h"
-#include "atom_vec_ellipsoid.h"
 #include "force.h"
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
-#include "domain.h"
-#include "region.h"
 #include "respa.h"
 #include "comm.h"
-#include "input.h"
-#include "variable.h"
 #include "random_mars.h"
 #include "memory.h"
 #include "error.h"
-#include "group.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-SDPD/fix_meso_move.cpp b/src/USER-SDPD/fix_meso_move.cpp
index 85b08a2af7..176cd8b895 100644
--- a/src/USER-SDPD/fix_meso_move.cpp
+++ b/src/USER-SDPD/fix_meso_move.cpp
@@ -16,11 +16,10 @@
       Morteza Jalalvand (IASBS)  jalalvand.m AT gmail.com
 ------------------------------------------------------------------------- */
 
+#include "fix_meso_move.h"
 #include <cstring>
 #include <cmath>
-#include "fix_meso_move.h"
 #include "atom.h"
-#include "group.h"
 #include "update.h"
 #include "modify.h"
 #include "force.h"
diff --git a/src/USER-SDPD/fix_rigid_meso.cpp b/src/USER-SDPD/fix_rigid_meso.cpp
index 49c9ca8614..e93c543e72 100644
--- a/src/USER-SDPD/fix_rigid_meso.cpp
+++ b/src/USER-SDPD/fix_rigid_meso.cpp
@@ -27,17 +27,10 @@
     and all codes relevant to that has been removed
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "fix_rigid_meso.h"
 #include "math_extra.h"
 #include "atom.h"
-#include "compute.h"
 #include "domain.h"
-#include "update.h"
-#include "modify.h"
-#include "group.h"
-#include "force.h"
-#include "output.h"
 #include "memory.h"
 #include "error.h"
 
diff --git a/src/USER-SMD/pair_smd_ulsph.cpp b/src/USER-SMD/pair_smd_ulsph.cpp
index 9e824ded3c..b53eb779de 100644
--- a/src/USER-SMD/pair_smd_ulsph.cpp
+++ b/src/USER-SMD/pair_smd_ulsph.cpp
@@ -23,8 +23,11 @@
  ------------------------------------------------------------------------- */
 
 #include "pair_smd_ulsph.h"
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
+#include <string>
+#include <utility>
 #include "atom.h"
 #include "domain.h"
 #include "force.h"
diff --git a/src/USER-UEF/dump_cfg_uef.cpp b/src/USER-UEF/dump_cfg_uef.cpp
index 5e3733f422..8e6268eee6 100644
--- a/src/USER-UEF/dump_cfg_uef.cpp
+++ b/src/USER-UEF/dump_cfg_uef.cpp
@@ -14,7 +14,6 @@
 ------------------------------------------------------------------------- */
 
 #include "dump_cfg.h"
-#include <cmath>
 #include <cstring>
 #include "atom.h"
 #include "modify.h"
diff --git a/src/USER-YAFF/angle_cross.cpp b/src/USER-YAFF/angle_cross.cpp
index 2ebb08f56b..0f8861cdf5 100644
--- a/src/USER-YAFF/angle_cross.cpp
+++ b/src/USER-YAFF/angle_cross.cpp
@@ -16,6 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cross.h"
+#include <mpi.h>
 #include <cmath>
 #include "atom.h"
 #include "neighbor.h"
diff --git a/src/USER-YAFF/angle_mm3.cpp b/src/USER-YAFF/angle_mm3.cpp
index 24ce8229ba..b90db37afa 100644
--- a/src/USER-YAFF/angle_mm3.cpp
+++ b/src/USER-YAFF/angle_mm3.cpp
@@ -16,8 +16,8 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_mm3.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "neighbor.h"
 #include "domain.h"

From 01524d9850ab0896adb905d8c64d6b72a99cf1de Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Jul 2019 08:13:03 -0400
Subject: [PATCH 464/760] recover compilation of USER-OMP

---
 src/USER-OMP/reaxc_bond_orders_omp.cpp    | 3 ++-
 src/USER-OMP/reaxc_bonds_omp.cpp          | 5 +++--
 src/USER-OMP/reaxc_forces_omp.cpp         | 3 ++-
 src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp | 4 ++--
 src/USER-OMP/reaxc_init_md_omp.cpp        | 3 ++-
 src/USER-OMP/reaxc_multi_body_omp.cpp     | 3 ++-
 src/USER-OMP/reaxc_nonbonded_omp.cpp      | 1 +
 src/USER-OMP/reaxc_torsion_angles_omp.cpp | 3 ++-
 src/USER-OMP/reaxc_valence_angles_omp.cpp | 3 ++-
 9 files changed, 18 insertions(+), 10 deletions(-)

diff --git a/src/USER-OMP/reaxc_bond_orders_omp.cpp b/src/USER-OMP/reaxc_bond_orders_omp.cpp
index 33780f5e3f..17715c6e26 100644
--- a/src/USER-OMP/reaxc_bond_orders_omp.cpp
+++ b/src/USER-OMP/reaxc_bond_orders_omp.cpp
@@ -26,9 +26,10 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_defs.h"
 #include "pair_reaxc_omp.h"
 #include "reaxc_types.h"
-#include "reaxc_bond_orders_omp.h"
 #include "reaxc_list.h"
 #include "reaxc_vector.h"
 
diff --git a/src/USER-OMP/reaxc_bonds_omp.cpp b/src/USER-OMP/reaxc_bonds_omp.cpp
index 5160c6f55d..12ba1dcbfe 100644
--- a/src/USER-OMP/reaxc_bonds_omp.cpp
+++ b/src/USER-OMP/reaxc_bonds_omp.cpp
@@ -26,10 +26,11 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include "reaxc_bonds_omp.h"
+#include "reaxc_defs.h"
+#include "reaxc_bond_orders_omp.h"
 #include "pair_reaxc_omp.h"
 
-#include "reaxc_bonds_omp.h"
-#include "reaxc_bond_orders_omp.h"
 #include "reaxc_list.h"
 #include "reaxc_tool_box.h"
 #include "reaxc_vector.h"
diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp
index 0a08bd6a46..1ada5e7e71 100644
--- a/src/USER-OMP/reaxc_forces_omp.cpp
+++ b/src/USER-OMP/reaxc_forces_omp.cpp
@@ -26,10 +26,11 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include "reaxc_forces_omp.h"
+#include "reaxc_defs.h"
 #include "pair_reaxc_omp.h"
 #include "thr_data.h"
 
-#include "reaxc_forces_omp.h"
 #include "reaxc_bond_orders_omp.h"
 #include "reaxc_bonds_omp.h"
 #include "reaxc_hydrogen_bonds_omp.h"
diff --git a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
index 7acf26262e..e3c034a12e 100644
--- a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
+++ b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
@@ -26,9 +26,9 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include "pair_reaxc_omp.h"
-
 #include "reaxc_hydrogen_bonds_omp.h"
+#include "pair_reaxc_omp.h"
+#include "reaxc_defs.h"
 #include "reaxc_bond_orders_omp.h"
 #include "reaxc_list.h"
 #include "reaxc_valence_angles.h"     // To access Calculate_Theta()
diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp
index fe7682d035..847e916666 100644
--- a/src/USER-OMP/reaxc_init_md_omp.cpp
+++ b/src/USER-OMP/reaxc_init_md_omp.cpp
@@ -26,8 +26,9 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include "pair_reaxc_omp.h"
 #include "reaxc_init_md_omp.h"
+#include "pair_reaxc_omp.h"
+#include "reaxc_defs.h"
 #include "reaxc_allocate.h"
 #include "reaxc_forces.h"
 #include "reaxc_forces_omp.h"
diff --git a/src/USER-OMP/reaxc_multi_body_omp.cpp b/src/USER-OMP/reaxc_multi_body_omp.cpp
index d791f945a8..164999b986 100644
--- a/src/USER-OMP/reaxc_multi_body_omp.cpp
+++ b/src/USER-OMP/reaxc_multi_body_omp.cpp
@@ -26,11 +26,12 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include "reaxc_multi_body_omp.h"
 #include <cstring>
 #include "pair_reaxc_omp.h"
 #include "thr_data.h"
+#include "reaxc_defs.h"
 
-#include "reaxc_multi_body_omp.h"
 #include "reaxc_bond_orders_omp.h"
 #include "reaxc_list.h"
 #include "reaxc_vector.h"
diff --git a/src/USER-OMP/reaxc_nonbonded_omp.cpp b/src/USER-OMP/reaxc_nonbonded_omp.cpp
index ea92e0c210..564088880a 100644
--- a/src/USER-OMP/reaxc_nonbonded_omp.cpp
+++ b/src/USER-OMP/reaxc_nonbonded_omp.cpp
@@ -29,6 +29,7 @@
 #include "pair_reaxc_omp.h"
 #include "thr_data.h"
 
+#include "reaxc_defs.h"
 #include "reaxc_types.h"
 
 #include "reaxc_nonbonded.h"
diff --git a/src/USER-OMP/reaxc_torsion_angles_omp.cpp b/src/USER-OMP/reaxc_torsion_angles_omp.cpp
index d290dc264f..9cd716b594 100644
--- a/src/USER-OMP/reaxc_torsion_angles_omp.cpp
+++ b/src/USER-OMP/reaxc_torsion_angles_omp.cpp
@@ -26,11 +26,12 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include "reaxc_torsion_angles_omp.h"
 #include "pair_reaxc_omp.h"
 #include "thr_data.h"
 
+#include "reaxc_defs.h"
 #include "reaxc_types.h"
-#include "reaxc_torsion_angles_omp.h"
 #include "reaxc_bond_orders_omp.h"
 #include "reaxc_list.h"
 #include "reaxc_tool_box.h"
diff --git a/src/USER-OMP/reaxc_valence_angles_omp.cpp b/src/USER-OMP/reaxc_valence_angles_omp.cpp
index 195f16a75d..7fbe87d6e5 100644
--- a/src/USER-OMP/reaxc_valence_angles_omp.cpp
+++ b/src/USER-OMP/reaxc_valence_angles_omp.cpp
@@ -26,12 +26,13 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
+#include "reaxc_valence_angles_omp.h"
 #include "pair_reaxc_omp.h"
 #include "thr_data.h"
 
+#include "reaxc_defs.h"
 #include "reaxc_types.h"
 #include "reaxc_valence_angles.h"
-#include "reaxc_valence_angles_omp.h"
 #include "reaxc_bond_orders_omp.h"
 #include "reaxc_list.h"
 #include "reaxc_vector.h"

From b5fea1f4a7528776cf1944508b7ce445c97e0217 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Jul 2019 09:19:26 -0400
Subject: [PATCH 465/760] no need to zero out Ec_meam twice

---
 src/USER-MEAMC/meam_impl.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-MEAMC/meam_impl.cpp b/src/USER-MEAMC/meam_impl.cpp
index 3b40a2b612..74e8af1cde 100644
--- a/src/USER-MEAMC/meam_impl.cpp
+++ b/src/USER-MEAMC/meam_impl.cpp
@@ -44,7 +44,7 @@ MEAM::MEAM(Memory* mem)
       rho_ref_meam[i] = ibar_meam[i] = ielt_meam[i] = 0.0;
     for (int j = 0; j < maxelt; j++) {
       lattce_meam[i][j] = FCC;
-      Ec_meam[i][j] = re_meam[i][j] = alpha_meam[i][j] = delta_meam[i][j] = Ec_meam[i][j] = ebound_meam[i][j] = attrac_meam[i][j] = repuls_meam[i][j] = 0.0;
+      Ec_meam[i][j] = re_meam[i][j] = alpha_meam[i][j] = delta_meam[i][j] = ebound_meam[i][j] = attrac_meam[i][j] = repuls_meam[i][j] = 0.0;
       nn2_meam[i][j] = zbl_meam[i][j] = eltind[i][j] = 0;
     }
   }

From b1f8c3f38acd9490fe4a17977428c31d20558e00 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Jul 2019 11:25:44 -0400
Subject: [PATCH 466/760] silence some compiler warnings

---
 src/MANYBODY/pair_airebo.cpp | 161 ++++++++++++++++++-----------------
 1 file changed, 81 insertions(+), 80 deletions(-)

diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index 818663222f..fcc3a3efd2 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -3193,6 +3193,7 @@ double PairAIREBO::piRCSpline(double Nij, double Nji, double Nijconj,
   dN3[0]=0.0;
   dN3[1]=0.0;
   dN3[2]=0.0;
+  piRC=0.0;
 
   if (typei==0 && typej==0) {
 
@@ -4343,70 +4344,70 @@ void PairAIREBO::Sptricubic_patch_coeffs(
 ) {
   const double C_inv[64][32] = {
     // output_matrix(2, 8*4, get_matrix(3))
-      1,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  1,  0,  0,  0,  0,  0,  0,  0,
-     -3,  3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -2, -1,  0,  0,  0,  0,  0,  0,
-      2, -2,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  1,  1,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  1,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -3,  3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  2, -2,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-     -3,  0,  3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -2,  0, -1,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -3,  0,  3,  0,  0,  0,  0,  0,
-      9, -9, -9,  9,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  6, -6,  3, -3,  0,  0,  0,  0,  6,  3, -6, -3,  0,  0,  0,  0,
-     -6,  6,  6, -6,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -4,  4, -2,  2,  0,  0,  0,  0, -3, -3,  3,  3,  0,  0,  0,  0,
-      2,  0, -2,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  1,  0,  1,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  2,  0, -2,  0,  0,  0,  0,  0,
-     -6,  6,  6, -6,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -3,  3, -3,  3,  0,  0,  0,  0, -4, -2,  4,  2,  0,  0,  0,  0,
-      4, -4, -4,  4,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  2, -2,  2, -2,  0,  0,  0,  0,  2,  2, -2, -2,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  1,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0, -3,  3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  2, -2,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0, -3,  0,  3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  9, -9, -9,  9,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0, -6,  6,  6, -6,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  2,  0, -2,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0, -6,  6,  6, -6,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  4, -4, -4,  4,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-     -3,  0,  0,  0,  3,  0,  0,  0, -2,  0,  0,  0, -1,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -3,  0,  0,  0,  3,  0,  0,  0,
-      9, -9,  0,  0, -9,  9,  0,  0,  6, -6,  0,  0,  3, -3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  6,  3,  0,  0, -6, -3,  0,  0,
-     -6,  6,  0,  0,  6, -6,  0,  0, -4,  4,  0,  0, -2,  2,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -3, -3,  0,  0,  3,  3,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -3,  0,  0,  0,  3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  9, -9,  0,  0, -9,  9,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -6,  6,  0,  0,  6, -6,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      9,  0, -9,  0, -9,  0,  9,  0,  6,  0, -6,  0,  3,  0, -3,  0,  6,  0,  3,  0, -6,  0, -3,  0,  0,  0,  0,  0,  0,  0,  0,  0,
-      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  9,  0, -9,  0, -9,  0,  9,  0,
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+    { 0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -6,  0,  6,  0,  6,  0, -6,  0},
+    {18,-18,-18, 18,-18, 18, 18,-18,  9, -9, -9,  9,  9, -9, -9,  9, 12,-12,  6, -6,-12, 12, -6,  6, 12,  6,-12, -6,-12, -6, 12,  6},
+    {-12,12, 12,-12, 12,-12,-12, 12, -6,  6,  6, -6, -6,  6,  6, -6, -8,  8, -4,  4,  8, -8,  4, -4, -6, -6,  6,  6,  6,  6, -6, -6},
+    { 4,  0, -4,  0, -4,  0,  4,  0,  2,  0, -2,  0,  2,  0, -2,  0,  2,  0,  2,  0, -2,  0, -2,  0,  0,  0,  0,  0,  0,  0,  0,  0},
+    { 0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  4,  0, -4,  0, -4,  0,  4,  0},
+    {-12,12, 12,-12, 12,-12,-12, 12, -6,  6,  6, -6, -6,  6,  6, -6, -6,  6, -6,  6,  6, -6,  6, -6, -8, -4,  8,  4,  8,  4, -8, -4},
+    { 8, -8, -8,  8, -8,  8,  8, -8,  4, -4, -4,  4,  4, -4, -4,  4,  4, -4,  4, -4, -4,  4, -4,  4,  4,  4, -4, -4, -4, -4,  4,  4}
   };
   double dx = xmax - xmin;
   double dy = ymax - ymin;
@@ -4456,22 +4457,22 @@ void PairAIREBO::Spbicubic_patch_coeffs(
 ) {
   const double C_inv[16][12] = {
      // output_matrix(1, 4*3, get_matrix(2))
-      1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-      0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0,
-     -3, 3, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0,
-      2,-2, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0,
-      0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0,
-      0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-      0, 0, 0, 0,-3, 3, 0, 0, 0, 0, 0, 0,
-      0, 0, 0, 0, 2,-2, 0, 0, 0, 0, 0, 0,
-     -3, 0, 3, 0,-2, 0,-1, 0, 0, 0, 0, 0,
-      0, 0, 0, 0, 0, 0, 0, 0,-3, 0, 3, 0,
-      9,-9,-9, 9, 6,-6, 3,-3, 6, 3,-6,-3,
-     -6, 6, 6,-6,-4, 4,-2, 2,-3,-3, 3, 3,
-      2, 0,-2, 0, 1, 0, 1, 0, 0, 0, 0, 0,
-      0, 0, 0, 0, 0, 0, 0, 0, 2, 0,-2, 0,
-     -6, 6, 6,-6,-3, 3,-3, 3,-4,-2, 4, 2,
-      4,-4,-4, 4, 2,-2, 2,-2, 2, 2,-2,-2,
+    { 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+    { 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0},
+    {-3, 3, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0},
+    { 2,-2, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0},
+    { 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0},
+    { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
+    { 0, 0, 0, 0,-3, 3, 0, 0, 0, 0, 0, 0},
+    { 0, 0, 0, 0, 2,-2, 0, 0, 0, 0, 0, 0},
+    {-3, 0, 3, 0,-2, 0,-1, 0, 0, 0, 0, 0},
+    { 0, 0, 0, 0, 0, 0, 0, 0,-3, 0, 3, 0},
+    { 9,-9,-9, 9, 6,-6, 3,-3, 6, 3,-6,-3},
+    {-6, 6, 6,-6,-4, 4,-2, 2,-3,-3, 3, 3},
+    { 2, 0,-2, 0, 1, 0, 1, 0, 0, 0, 0, 0},
+    { 0, 0, 0, 0, 0, 0, 0, 0, 2, 0,-2, 0},
+    {-6, 6, 6,-6,-3, 3,-3, 3,-4,-2, 4, 2},
+    { 4,-4,-4, 4, 2,-2, 2,-2, 2, 2,-2,-2}
   };
   double dx = xmax - xmin;
   double dy = ymax - ymin;

From dbd0158d3f03abba93a219f8e7c40f097998d72e Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Thu, 11 Jul 2019 12:01:35 -0500
Subject: [PATCH 467/760] Adjust/update kim_query do_query() routine

---
 src/KIM/kim_query.cpp | 21 ++++++++++++++-------
 1 file changed, 14 insertions(+), 7 deletions(-)

diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index 221dc9e804..6e77b8f859 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -124,7 +124,7 @@ void KimQuery::command(int narg, char **arg)
   // that was returned by the web server
 
   if (0 == strlen(value)) {
-    char errmsg[512];
+    char errmsg[1024];
 
     sprintf(errmsg,"OpenKIM query failed: %s",value+1);
         error->all(FLERR,errmsg);
@@ -258,9 +258,15 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
 
   if (value[0] == '[') {
     int len = strlen(value)-1;
-    retval = new char[len];
-    value[len] = '\0';
-    strcpy(retval,value+1);
+    if (value[len-1] == ']') {
+      retval = new char[len];
+      value[len-1] = '\0';
+      strcpy(retval,value+1);
+    } else {
+      retval = new char[len+2];
+      retval[0] = '\0';
+      strcpy(retval+1,value);
+    }
   } else if (value[0] == '\0') {
     int len = strlen(value+1)+2;
     retval = new char[len];
@@ -268,10 +274,11 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
     strcpy(retval+1,value+1);
   } else {
     // unknown response type. we should not get here.
-    // copy response without modifications.
-    int len = strlen(value)+1;
+    // we return an "empty" string but add error message after it
+    int len = strlen(value)+2;
     retval = new char[len];
-    strcpy(retval,value);
+    retval[0] = '\0';
+    strcpy(retval+1,value);
   }
   return retval;
 }

From 8e2f3e48832115af044efe39861b9a35480327fd Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Thu, 11 Jul 2019 12:04:54 -0500
Subject: [PATCH 468/760] Wording changes and removed duplicate text

---
 doc/src/kim_commands.txt | 8 +-------
 1 file changed, 1 insertion(+), 7 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 437b768df6..f9615b8d5f 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -58,7 +58,7 @@ Reliability :h5
 
 All content archived in OpenKIM is reviewed by the "KIM Editor"_https://openkim.org/governance/ for quality.
 IMs in OpenKIM are archived with full provenance control. Each is associated with a maintainer responsible for the integrity of the content. All changes are tracked and recorded.
-IMs in OpenKIM are exhaustively tested using "KIM Tests"_https://openkim.org/getting-started/kim-tests/ that compute a host of material properties, and "KIM Verification Checks"_https://openkim.org/about-verification-checks/ that provide the user with information on various aspects of the IM behavior and coding correctness. This information is displayed on the IM's page on "OpenKIM"_https://openkim.org. :ul
+IMs in OpenKIM are exhaustively tested using "KIM Tests"_https://openkim.org/getting-started/kim-tests/ that compute a host of material properties, and "KIM Verification Checks"_https://openkim.org/about-verification-checks/ that provide the user with information on various aspects of the IM behavior and coding correctness. This information is displayed on the IM's page accessible through the  "OpenKIM browse interface"_https://openkim.org/browse. :ul
 
 Reproducibility :h5
 
@@ -407,12 +407,6 @@ separates the result values into individual variables of the form
 and {I} ranges from 1 to the number of returned values. The number and order of
 the returned values is determined by the type of query performed.
 
-In the case where a query returns multiple results, the default behavior
-for {kim_query} is to split these into individual variables of the form
-{prefix_I}, where {prefix} is set to the the {kim_query} {variable} argument
-and {I} ranges from 1 to the number of returned values. The number and order of
-the returned values is determined by the type of query performed.
-
 [Define a crystal at finite temperature accounting for thermal expansion]
 
 kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal

From 3349ed00133553e8f2feac931b18b4cf4903cbdc Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Thu, 11 Jul 2019 12:22:36 -0500
Subject: [PATCH 469/760] Changed PM Page and SM Page to "Model Page"

---
 doc/src/kim_commands.txt | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 2a8f83e7a8..604aba4449 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -95,13 +95,12 @@ By convention SM prefixes begin with {Sim_} to readily identify them.
 SW_StillingerWeber_1985_Si__MO_405512056662_005
 Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 :pre
 
-Each OpenKIM IM has a dedicated page on "OpenKIM"_https://openkim.org
+Each OpenKIM IM has a dedicated "Model Page" on "OpenKIM"_https://openkim.org
 providing all the information on the IM including a title, description,
 authorship and citation information, test and verification check results,
 visualizations of results, a wiki with documentation and user comments, and
 access to raw files, and other information.
-This is referred to as the "PM Page" or "SM Page".
-The URL for such a page is constructed from the
+The URL for the Model Page is constructed from the
 "extended KIM ID"_https://openkim.org/about-kim-ids/ of the IM:
 
 https://openkim.org/id/extended_KIM_ID

From 9f6bbe1d8e390a3614a10413dee95deb4d3c55cd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Jul 2019 14:21:55 -0400
Subject: [PATCH 470/760] recover compilation of KOKKOS package

---
 src/KOKKOS/fix_reaxc_species_kokkos.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.cpp b/src/KOKKOS/fix_reaxc_species_kokkos.cpp
index 71aacba68d..f32bea2c67 100644
--- a/src/KOKKOS/fix_reaxc_species_kokkos.cpp
+++ b/src/KOKKOS/fix_reaxc_species_kokkos.cpp
@@ -23,6 +23,7 @@
 #include "fix_ave_atom.h"
 #include "domain.h"
 #include "update.h"
+#include "reaxc_defs.h"
 #include "pair_reaxc_kokkos.h"
 #include "modify.h"
 #include "neighbor.h"

From 9718b99af969900fdd62614e9c0ccda418408eb6 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Thu, 11 Jul 2019 13:23:46 -0500
Subject: [PATCH 471/760] Clarification on what preceeds in kim_interactions

---
 doc/src/kim_commands.txt | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 604aba4449..a6551734f1 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -274,8 +274,8 @@ OpenKIM IM Execution ({kim_interactions}) :h5
 
 The second and final step in using an OpenKIM IM is to execute the
 {kim_interactions} command. This command must be preceded by a {kim_init}
-command and a command that creates the simulation box (such as
-"create_box"_create_box.html), which defines the number of atom types {N}.
+command and a command that defines the number of atom types {N} (such as
+"create_box"_create_box.html).
 The {kim_interactions} command has one argument {typeargs}. This argument
 contains either a list of {N} chemical species, which defines a mapping between
 atom types in LAMMPS to the available species in the OpenKIM IM, or the

From 48c73567436964589dd0a99d741be7e49530e53d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Jul 2019 16:51:48 -0400
Subject: [PATCH 472/760] starting to work on includes in USER-OMP

---
 src/USER-OMP/angle_charmm_omp.cpp                   |  8 ++------
 src/USER-OMP/angle_class2_omp.cpp                   |  8 ++------
 src/USER-OMP/angle_cosine_delta_omp.cpp             |  8 ++------
 src/USER-OMP/angle_cosine_omp.cpp                   |  8 ++------
 src/USER-OMP/angle_cosine_periodic_omp.cpp          |  8 ++------
 src/USER-OMP/angle_cosine_shift_exp_omp.cpp         |  8 ++------
 src/USER-OMP/angle_cosine_shift_omp.cpp             |  2 +-
 src/USER-OMP/angle_cosine_squared_omp.cpp           |  8 ++------
 src/USER-OMP/angle_dipole_omp.cpp                   |  8 ++------
 src/USER-OMP/angle_fourier_omp.cpp                  |  2 +-
 src/USER-OMP/angle_fourier_simple_omp.cpp           |  8 ++------
 src/USER-OMP/angle_harmonic_omp.cpp                 |  8 ++------
 src/USER-OMP/angle_quartic_omp.cpp                  |  2 +-
 src/USER-OMP/angle_sdk_omp.cpp                      |  8 ++------
 src/USER-OMP/angle_table_omp.cpp                    |  8 ++------
 src/USER-OMP/bond_class2_omp.cpp                    |  2 +-
 src/USER-OMP/bond_fene_expand_omp.cpp               |  2 +-
 src/USER-OMP/bond_fene_omp.cpp                      |  2 +-
 src/USER-OMP/bond_gromos_omp.cpp                    |  2 +-
 src/USER-OMP/bond_harmonic_omp.cpp                  |  2 +-
 src/USER-OMP/bond_harmonic_shift_cut_omp.cpp        |  2 +-
 src/USER-OMP/bond_harmonic_shift_omp.cpp            |  2 +-
 src/USER-OMP/bond_morse_omp.cpp                     |  2 +-
 src/USER-OMP/bond_nonlinear_omp.cpp                 |  2 +-
 src/USER-OMP/bond_quartic_omp.cpp                   |  2 +-
 src/USER-OMP/bond_table_omp.cpp                     |  2 +-
 src/USER-OMP/dihedral_charmm_omp.cpp                |  2 +-
 src/USER-OMP/dihedral_class2_omp.cpp                |  2 +-
 src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp      |  2 +-
 src/USER-OMP/dihedral_fourier_omp.cpp               |  2 +-
 src/USER-OMP/dihedral_harmonic_omp.cpp              |  2 +-
 src/USER-OMP/dihedral_helix_omp.cpp                 |  2 +-
 src/USER-OMP/dihedral_multi_harmonic_omp.cpp        |  2 +-
 src/USER-OMP/dihedral_nharmonic_omp.cpp             |  2 +-
 src/USER-OMP/dihedral_opls_omp.cpp                  |  2 +-
 src/USER-OMP/dihedral_quadratic_omp.cpp             |  2 +-
 src/USER-OMP/dihedral_table_omp.cpp                 |  3 ++-
 src/USER-OMP/domain_omp.cpp                         |  1 -
 src/USER-OMP/fix_gravity_omp.cpp                    |  2 +-
 src/USER-OMP/fix_nh_omp.cpp                         |  4 +---
 src/USER-OMP/fix_nh_sphere_omp.cpp                  |  3 ---
 src/USER-OMP/fix_nvt_sllod_omp.cpp                  |  5 +++--
 src/USER-OMP/fix_omp.cpp                            | 10 +++++-----
 src/USER-OMP/fix_qeq_reax_omp.cpp                   |  2 +-
 src/USER-OMP/fix_rigid_nh_omp.cpp                   |  5 ++---
 src/USER-OMP/fix_rigid_nph_omp.cpp                  |  2 +-
 src/USER-OMP/fix_rigid_npt_omp.cpp                  |  2 +-
 src/USER-OMP/fix_rigid_omp.cpp                      |  7 +++----
 src/USER-OMP/fix_rigid_small_omp.cpp                |  1 +
 src/USER-OMP/improper_class2_omp.cpp                |  2 +-
 src/USER-OMP/improper_cossq_omp.cpp                 |  2 +-
 src/USER-OMP/improper_cvff_omp.cpp                  |  2 +-
 src/USER-OMP/improper_fourier_omp.cpp               |  2 +-
 src/USER-OMP/improper_harmonic_omp.cpp              |  2 +-
 src/USER-OMP/improper_ring_omp.cpp                  |  2 +-
 src/USER-OMP/improper_umbrella_omp.cpp              |  2 +-
 src/USER-OMP/msm_cg_omp.cpp                         |  4 ++--
 src/USER-OMP/msm_omp.cpp                            |  3 ++-
 src/USER-OMP/npair_full_bin_atomonly_omp.cpp        |  1 +
 src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp |  2 +-
 src/USER-OMP/npair_halffull_newtoff_omp.cpp         |  2 +-
 src/USER-OMP/npair_halffull_newton_omp.cpp          |  2 +-
 src/USER-OMP/pair_brownian_omp.cpp                  |  3 ++-
 src/USER-OMP/pair_brownian_poly_omp.cpp             |  2 +-
 src/USER-OMP/pair_lj_cut_thole_long_omp.cpp         |  3 ++-
 src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp         |  2 +-
 src/USER-OMP/pair_lubricate_poly_omp.cpp            |  2 +-
 src/USER-OMP/pppm_cg_omp.cpp                        |  3 ++-
 src/USER-OMP/pppm_disp_omp.cpp                      |  3 ++-
 src/USER-OMP/pppm_disp_tip4p_omp.cpp                |  3 ++-
 src/USER-OMP/pppm_omp.cpp                           |  3 ++-
 src/USER-OMP/respa_omp.cpp                          |  3 ++-
 src/USER-OMP/thr_data.h                             |  8 ++------
 src/USER-OMP/thr_omp.cpp                            |  2 --
 src/USER-OMP/thr_omp.h                              |  9 +++++----
 src/special.cpp                                     |  2 +-
 76 files changed, 109 insertions(+), 158 deletions(-)

diff --git a/src/USER-OMP/angle_charmm_omp.cpp b/src/USER-OMP/angle_charmm_omp.cpp
index 118ba00226..f135446915 100644
--- a/src/USER-OMP/angle_charmm_omp.cpp
+++ b/src/USER-OMP/angle_charmm_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_charmm_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_class2_omp.cpp b/src/USER-OMP/angle_class2_omp.cpp
index e072d136e1..0cf5489663 100644
--- a/src/USER-OMP/angle_class2_omp.cpp
+++ b/src/USER-OMP/angle_class2_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_class2_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_cosine_delta_omp.cpp b/src/USER-OMP/angle_cosine_delta_omp.cpp
index a6dfb20433..7f4d994c4f 100644
--- a/src/USER-OMP/angle_cosine_delta_omp.cpp
+++ b/src/USER-OMP/angle_cosine_delta_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_delta_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_cosine_omp.cpp b/src/USER-OMP/angle_cosine_omp.cpp
index 9097c8569c..0543c94799 100644
--- a/src/USER-OMP/angle_cosine_omp.cpp
+++ b/src/USER-OMP/angle_cosine_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_cosine_periodic_omp.cpp b/src/USER-OMP/angle_cosine_periodic_omp.cpp
index 3fcea7ad1d..907315f83b 100644
--- a/src/USER-OMP/angle_cosine_periodic_omp.cpp
+++ b/src/USER-OMP/angle_cosine_periodic_omp.cpp
@@ -16,20 +16,16 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_periodic_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
+#include "timer.h"
 #include "math_special.h"
 
-#include <cmath>
-
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace MathSpecial;
 
 #define SMALL 0.001
diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp
index 6bd2feb023..6c42319905 100644
--- a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp
+++ b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_shift_exp_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_cosine_shift_omp.cpp b/src/USER-OMP/angle_cosine_shift_omp.cpp
index 56486faac1..2eea790595 100644
--- a/src/USER-OMP/angle_cosine_shift_omp.cpp
+++ b/src/USER-OMP/angle_cosine_shift_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include "math_const.h"
 
diff --git a/src/USER-OMP/angle_cosine_squared_omp.cpp b/src/USER-OMP/angle_cosine_squared_omp.cpp
index 6dd2a3bb3b..27c47b90d8 100644
--- a/src/USER-OMP/angle_cosine_squared_omp.cpp
+++ b/src/USER-OMP/angle_cosine_squared_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_squared_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_dipole_omp.cpp b/src/USER-OMP/angle_dipole_omp.cpp
index da2e819ee2..6af5b44a03 100644
--- a/src/USER-OMP/angle_dipole_omp.cpp
+++ b/src/USER-OMP/angle_dipole_omp.cpp
@@ -16,20 +16,16 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_dipole_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_fourier_omp.cpp b/src/USER-OMP/angle_fourier_omp.cpp
index b2f9b47e05..52736ca60f 100644
--- a/src/USER-OMP/angle_fourier_omp.cpp
+++ b/src/USER-OMP/angle_fourier_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include "math_const.h"
 
diff --git a/src/USER-OMP/angle_fourier_simple_omp.cpp b/src/USER-OMP/angle_fourier_simple_omp.cpp
index 93532a30e5..71d0197b72 100644
--- a/src/USER-OMP/angle_fourier_simple_omp.cpp
+++ b/src/USER-OMP/angle_fourier_simple_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_fourier_simple_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_harmonic_omp.cpp b/src/USER-OMP/angle_harmonic_omp.cpp
index 824b254287..ee08bbd8ad 100644
--- a/src/USER-OMP/angle_harmonic_omp.cpp
+++ b/src/USER-OMP/angle_harmonic_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_harmonic_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_quartic_omp.cpp b/src/USER-OMP/angle_quartic_omp.cpp
index fff08ddb39..f97f39b16a 100644
--- a/src/USER-OMP/angle_quartic_omp.cpp
+++ b/src/USER-OMP/angle_quartic_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include "math_const.h"
 
diff --git a/src/USER-OMP/angle_sdk_omp.cpp b/src/USER-OMP/angle_sdk_omp.cpp
index e8c762092c..e0b1da0baf 100644
--- a/src/USER-OMP/angle_sdk_omp.cpp
+++ b/src/USER-OMP/angle_sdk_omp.cpp
@@ -16,20 +16,16 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_sdk_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "comm.h"
 #include "force.h"
-#include "math_const.h"
-
-#include <cmath>
-
 #include "lj_sdk_common.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace LJSDKParms;
 
 #define SMALL 0.001
diff --git a/src/USER-OMP/angle_table_omp.cpp b/src/USER-OMP/angle_table_omp.cpp
index d9d80b744d..4f6edf2073 100644
--- a/src/USER-OMP/angle_table_omp.cpp
+++ b/src/USER-OMP/angle_table_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_table_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/bond_class2_omp.cpp b/src/USER-OMP/bond_class2_omp.cpp
index fdd73c20b0..7d1b693faf 100644
--- a/src/USER-OMP/bond_class2_omp.cpp
+++ b/src/USER-OMP/bond_class2_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/bond_fene_expand_omp.cpp b/src/USER-OMP/bond_fene_expand_omp.cpp
index a8eec11760..aefae6dcf7 100644
--- a/src/USER-OMP/bond_fene_expand_omp.cpp
+++ b/src/USER-OMP/bond_fene_expand_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "error.h"
 #include "update.h"
 
diff --git a/src/USER-OMP/bond_fene_omp.cpp b/src/USER-OMP/bond_fene_omp.cpp
index be7dcd4b49..2b579114ba 100644
--- a/src/USER-OMP/bond_fene_omp.cpp
+++ b/src/USER-OMP/bond_fene_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "error.h"
 #include "update.h"
 
diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/USER-OMP/bond_gromos_omp.cpp
index 8f0926c0e9..88ef1dc23e 100644
--- a/src/USER-OMP/bond_gromos_omp.cpp
+++ b/src/USER-OMP/bond_gromos_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/bond_harmonic_omp.cpp b/src/USER-OMP/bond_harmonic_omp.cpp
index a3bb69c53c..5515284f9a 100644
--- a/src/USER-OMP/bond_harmonic_omp.cpp
+++ b/src/USER-OMP/bond_harmonic_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp
index 5c16e27a32..a871fa8c04 100644
--- a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp
+++ b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/bond_harmonic_shift_omp.cpp b/src/USER-OMP/bond_harmonic_shift_omp.cpp
index 39e957c137..4117da9159 100644
--- a/src/USER-OMP/bond_harmonic_shift_omp.cpp
+++ b/src/USER-OMP/bond_harmonic_shift_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/bond_morse_omp.cpp b/src/USER-OMP/bond_morse_omp.cpp
index c0203de0d6..e6526dc8dc 100644
--- a/src/USER-OMP/bond_morse_omp.cpp
+++ b/src/USER-OMP/bond_morse_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/bond_nonlinear_omp.cpp b/src/USER-OMP/bond_nonlinear_omp.cpp
index 8fa3daf8ab..0d1a648415 100644
--- a/src/USER-OMP/bond_nonlinear_omp.cpp
+++ b/src/USER-OMP/bond_nonlinear_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/bond_quartic_omp.cpp b/src/USER-OMP/bond_quartic_omp.cpp
index fd0ccaf79d..60d3a5601c 100644
--- a/src/USER-OMP/bond_quartic_omp.cpp
+++ b/src/USER-OMP/bond_quartic_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "pair.h"
 
 #include <cmath>
diff --git a/src/USER-OMP/bond_table_omp.cpp b/src/USER-OMP/bond_table_omp.cpp
index 1616988385..8e1e792c73 100644
--- a/src/USER-OMP/bond_table_omp.cpp
+++ b/src/USER-OMP/bond_table_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/dihedral_charmm_omp.cpp b/src/USER-OMP/dihedral_charmm_omp.cpp
index b09863613e..49dbd54035 100644
--- a/src/USER-OMP/dihedral_charmm_omp.cpp
+++ b/src/USER-OMP/dihedral_charmm_omp.cpp
@@ -21,7 +21,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "pair.h"
 #include "update.h"
diff --git a/src/USER-OMP/dihedral_class2_omp.cpp b/src/USER-OMP/dihedral_class2_omp.cpp
index 03ac9d9bab..6c2bc02ff4 100644
--- a/src/USER-OMP/dihedral_class2_omp.cpp
+++ b/src/USER-OMP/dihedral_class2_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp
index c64cad9fc3..d77e9d6b3e 100644
--- a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp
+++ b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/dihedral_fourier_omp.cpp b/src/USER-OMP/dihedral_fourier_omp.cpp
index 94bdae3795..e853f56051 100644
--- a/src/USER-OMP/dihedral_fourier_omp.cpp
+++ b/src/USER-OMP/dihedral_fourier_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/dihedral_harmonic_omp.cpp b/src/USER-OMP/dihedral_harmonic_omp.cpp
index 10ccbd3d9f..84aa584d9e 100644
--- a/src/USER-OMP/dihedral_harmonic_omp.cpp
+++ b/src/USER-OMP/dihedral_harmonic_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/dihedral_helix_omp.cpp b/src/USER-OMP/dihedral_helix_omp.cpp
index 8c8e29cac0..51b07754e2 100644
--- a/src/USER-OMP/dihedral_helix_omp.cpp
+++ b/src/USER-OMP/dihedral_helix_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "math_const.h"
diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp
index 38961e1746..4cb6919a96 100644
--- a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp
+++ b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/dihedral_nharmonic_omp.cpp b/src/USER-OMP/dihedral_nharmonic_omp.cpp
index e74238265d..203884531b 100644
--- a/src/USER-OMP/dihedral_nharmonic_omp.cpp
+++ b/src/USER-OMP/dihedral_nharmonic_omp.cpp
@@ -20,10 +20,10 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/dihedral_opls_omp.cpp b/src/USER-OMP/dihedral_opls_omp.cpp
index 64eaffe6fe..af12bb866e 100644
--- a/src/USER-OMP/dihedral_opls_omp.cpp
+++ b/src/USER-OMP/dihedral_opls_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/dihedral_quadratic_omp.cpp b/src/USER-OMP/dihedral_quadratic_omp.cpp
index 8df622b847..8cea62aaea 100644
--- a/src/USER-OMP/dihedral_quadratic_omp.cpp
+++ b/src/USER-OMP/dihedral_quadratic_omp.cpp
@@ -20,10 +20,10 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/dihedral_table_omp.cpp b/src/USER-OMP/dihedral_table_omp.cpp
index 792ee90c26..928af079e8 100644
--- a/src/USER-OMP/dihedral_table_omp.cpp
+++ b/src/USER-OMP/dihedral_table_omp.cpp
@@ -22,11 +22,12 @@
 #include "dihedral_table_omp.h"
 #include "atom.h"
 #include "comm.h"
-#include "neighbor.h"
 #include "domain.h"
+#include "neighbor.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
+#include "timer.h"
 
 #include "math_const.h"
 #include "math_extra.h"
diff --git a/src/USER-OMP/domain_omp.cpp b/src/USER-OMP/domain_omp.cpp
index 584e56b1f0..a18931c551 100644
--- a/src/USER-OMP/domain_omp.cpp
+++ b/src/USER-OMP/domain_omp.cpp
@@ -15,7 +15,6 @@
    Contributing author : Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "domain.h"
 #include "accelerator_omp.h"
 #include "atom.h"
 
diff --git a/src/USER-OMP/fix_gravity_omp.cpp b/src/USER-OMP/fix_gravity_omp.cpp
index eae918ec52..ae00c44ffb 100644
--- a/src/USER-OMP/fix_gravity_omp.cpp
+++ b/src/USER-OMP/fix_gravity_omp.cpp
@@ -22,7 +22,7 @@
 #include "fix_gravity_omp.h"
 #include "atom.h"
 #include "update.h"
-#include "domain.h"
+#include "timer.h"
 #include "input.h"
 #include "modify.h"
 #include "respa.h"
diff --git a/src/USER-OMP/fix_nh_omp.cpp b/src/USER-OMP/fix_nh_omp.cpp
index 76a47b71fd..2abd739f71 100644
--- a/src/USER-OMP/fix_nh_omp.cpp
+++ b/src/USER-OMP/fix_nh_omp.cpp
@@ -16,15 +16,13 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nh_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "compute.h"
 #include "domain.h"
 #include "error.h"
 #include "modify.h"
 
-#include <cmath>
-#include <cstdio>
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
diff --git a/src/USER-OMP/fix_nh_sphere_omp.cpp b/src/USER-OMP/fix_nh_sphere_omp.cpp
index a32f0f8b51..64bc536bb0 100644
--- a/src/USER-OMP/fix_nh_sphere_omp.cpp
+++ b/src/USER-OMP/fix_nh_sphere_omp.cpp
@@ -15,12 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "fix_nh_sphere_omp.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "compute.h"
-#include "group.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/fix_nvt_sllod_omp.cpp b/src/USER-OMP/fix_nvt_sllod_omp.cpp
index e439647c12..6944cf15af 100644
--- a/src/USER-OMP/fix_nvt_sllod_omp.cpp
+++ b/src/USER-OMP/fix_nvt_sllod_omp.cpp
@@ -15,18 +15,19 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "fix_nvt_sllod_omp.h"
 #include <cmath>
 #include <cstring>
-#include "fix_nvt_sllod_omp.h"
 #include "math_extra.h"
 #include "atom.h"
-#include "domain.h"
 #include "group.h"
 #include "modify.h"
 #include "fix.h"
 #include "fix_deform.h"
 #include "compute.h"
 #include "error.h"
+#include "domain.h"
+#include "timer.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-OMP/fix_omp.cpp b/src/USER-OMP/fix_omp.cpp
index a4587b1c14..1fca1e739b 100644
--- a/src/USER-OMP/fix_omp.cpp
+++ b/src/USER-OMP/fix_omp.cpp
@@ -24,13 +24,10 @@
 #include "neigh_request.h"
 #include "universe.h"
 #include "update.h"
-#include "integrate.h"
-#include "min.h"
 #include "timer.h"
 
 #include "fix_omp.h"
 #include "thr_data.h"
-#include "thr_omp.h"
 
 #include "pair_hybrid.h"
 #include "bond_hybrid.h"
@@ -40,8 +37,11 @@
 #include "kspace.h"
 
 #include <cstring>
-#include <cstdlib>
-#include <cstdio>
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
 
 #include "suffix.h"
 
diff --git a/src/USER-OMP/fix_qeq_reax_omp.cpp b/src/USER-OMP/fix_qeq_reax_omp.cpp
index 45da91305d..5c50c54bff 100644
--- a/src/USER-OMP/fix_qeq_reax_omp.cpp
+++ b/src/USER-OMP/fix_qeq_reax_omp.cpp
@@ -39,7 +39,7 @@
 #include "pair_reaxc_omp.h"
 #include "atom.h"
 #include "comm.h"
-#include "domain.h"
+#include "timer.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp
index e6a6e065bf..74b2a92775 100644
--- a/src/USER-OMP/fix_rigid_nh_omp.cpp
+++ b/src/USER-OMP/fix_rigid_nh_omp.cpp
@@ -15,11 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "fix_rigid_nh_omp.h"
 #include <mpi.h>
 #include <cstring>
-
-#include "fix_rigid_nh_omp.h"
-
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"
@@ -32,6 +30,7 @@
 #include "kspace.h"
 #include "modify.h"
 #include "update.h"
+#include "timer.h"
 
 #if defined(_OPENMP)
 #include <omp.h>
diff --git a/src/USER-OMP/fix_rigid_nph_omp.cpp b/src/USER-OMP/fix_rigid_nph_omp.cpp
index 7db45ed9bf..af59b65996 100644
--- a/src/USER-OMP/fix_rigid_nph_omp.cpp
+++ b/src/USER-OMP/fix_rigid_nph_omp.cpp
@@ -19,7 +19,7 @@
 
 #include <cstring>
 #include "fix_rigid_nph_omp.h"
-#include "domain.h"
+#include "timer.h"
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/USER-OMP/fix_rigid_npt_omp.cpp b/src/USER-OMP/fix_rigid_npt_omp.cpp
index a041706f38..744b27ce01 100644
--- a/src/USER-OMP/fix_rigid_npt_omp.cpp
+++ b/src/USER-OMP/fix_rigid_npt_omp.cpp
@@ -19,7 +19,7 @@
 
 #include <cstring>
 #include "fix_rigid_npt_omp.h"
-#include "domain.h"
+#include "timer.h"
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp
index 20478b3ca1..2e97adab35 100644
--- a/src/USER-OMP/fix_rigid_omp.cpp
+++ b/src/USER-OMP/fix_rigid_omp.cpp
@@ -15,18 +15,17 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "fix_rigid_omp.h"
 #include <mpi.h>
 #include <cstring>
-
-#include "fix_rigid_omp.h"
-
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"
 #include "atom_vec_tri.h"
 #include "comm.h"
-#include "domain.h"
 #include "error.h"
+#include "domain.h"
+#include "timer.h"
 
 #if defined(_OPENMP)
 #include <omp.h>
diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp
index 1f6173497d..f8fea815c8 100644
--- a/src/USER-OMP/fix_rigid_small_omp.cpp
+++ b/src/USER-OMP/fix_rigid_small_omp.cpp
@@ -25,6 +25,7 @@
 #include "atom_vec_tri.h"
 #include "comm.h"
 #include "domain.h"
+#include "timer.h"
 
 #if defined(_OPENMP)
 #include <omp.h>
diff --git a/src/USER-OMP/improper_class2_omp.cpp b/src/USER-OMP/improper_class2_omp.cpp
index c2b493f425..3bff179b44 100644
--- a/src/USER-OMP/improper_class2_omp.cpp
+++ b/src/USER-OMP/improper_class2_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/improper_cossq_omp.cpp b/src/USER-OMP/improper_cossq_omp.cpp
index 3b328e5b78..0f99f2732f 100644
--- a/src/USER-OMP/improper_cossq_omp.cpp
+++ b/src/USER-OMP/improper_cossq_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/improper_cvff_omp.cpp b/src/USER-OMP/improper_cvff_omp.cpp
index fe1fc45bec..fdc29c74b1 100644
--- a/src/USER-OMP/improper_cvff_omp.cpp
+++ b/src/USER-OMP/improper_cvff_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/improper_fourier_omp.cpp b/src/USER-OMP/improper_fourier_omp.cpp
index b5af428cb9..b49b895c78 100644
--- a/src/USER-OMP/improper_fourier_omp.cpp
+++ b/src/USER-OMP/improper_fourier_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/improper_harmonic_omp.cpp b/src/USER-OMP/improper_harmonic_omp.cpp
index 6e02d0968e..32e837fdfe 100644
--- a/src/USER-OMP/improper_harmonic_omp.cpp
+++ b/src/USER-OMP/improper_harmonic_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/improper_ring_omp.cpp b/src/USER-OMP/improper_ring_omp.cpp
index e198b99337..6d6c1094ec 100644
--- a/src/USER-OMP/improper_ring_omp.cpp
+++ b/src/USER-OMP/improper_ring_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/improper_umbrella_omp.cpp b/src/USER-OMP/improper_umbrella_omp.cpp
index ceaca35074..f3fdf4570f 100644
--- a/src/USER-OMP/improper_umbrella_omp.cpp
+++ b/src/USER-OMP/improper_umbrella_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp
index 8a920e05d5..94c64cd0cf 100644
--- a/src/USER-OMP/msm_cg_omp.cpp
+++ b/src/USER-OMP/msm_cg_omp.cpp
@@ -16,6 +16,7 @@
    Original MSM class by: Paul Crozier, Stan Moore, Stephen Bond, (all SNL)
 ------------------------------------------------------------------------- */
 
+#include "msm_cg_omp.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdio>
@@ -29,9 +30,8 @@
 #include "force.h"
 #include "neighbor.h"
 #include "memory.h"
-#include "msm_cg_omp.h"
-
 #include "math_const.h"
+#include "timer.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
diff --git a/src/USER-OMP/msm_omp.cpp b/src/USER-OMP/msm_omp.cpp
index 74cbb56be7..51aaa35d63 100644
--- a/src/USER-OMP/msm_omp.cpp
+++ b/src/USER-OMP/msm_omp.cpp
@@ -16,6 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include "msm_omp.h"
+#include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
@@ -23,8 +24,8 @@
 #include "force.h"
 #include "memory.h"
 #include "math_const.h"
+#include "timer.h"
 
-#include <cstring>
 
 #if defined(_OPENMP)
 #include <omp.h>
diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp
index d9e0fb9297..a6a3f3e748 100644
--- a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp
+++ b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp
@@ -20,6 +20,7 @@
 #include "domain.h"
 #include "my_page.h"
 #include "error.h"
+#include "timer.h"
 
 using namespace LAMMPS_NS;
 using namespace NeighConst;
diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp
index 02d98ff6ab..5a87ad1ea6 100644
--- a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp
+++ b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp
@@ -18,7 +18,7 @@
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
-#include "domain.h"
+#include "timer.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.cpp b/src/USER-OMP/npair_halffull_newtoff_omp.cpp
index 947e4e1ad2..6f90f82752 100644
--- a/src/USER-OMP/npair_halffull_newtoff_omp.cpp
+++ b/src/USER-OMP/npair_halffull_newtoff_omp.cpp
@@ -18,7 +18,7 @@
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
-#include "domain.h"
+#include "timer.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/USER-OMP/npair_halffull_newton_omp.cpp b/src/USER-OMP/npair_halffull_newton_omp.cpp
index 6e158d372d..6cf8ab8ac2 100644
--- a/src/USER-OMP/npair_halffull_newton_omp.cpp
+++ b/src/USER-OMP/npair_halffull_newton_omp.cpp
@@ -18,7 +18,7 @@
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
-#include "domain.h"
+#include "timer.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/USER-OMP/pair_brownian_omp.cpp b/src/USER-OMP/pair_brownian_omp.cpp
index cef9fb0955..6367976c7d 100644
--- a/src/USER-OMP/pair_brownian_omp.cpp
+++ b/src/USER-OMP/pair_brownian_omp.cpp
@@ -12,8 +12,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_brownian_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
@@ -26,6 +26,7 @@
 #include "random_mars.h"
 #include "math_const.h"
 #include "math_special.h"
+#include "timer.h"
 
 #include "fix_wall.h"
 
diff --git a/src/USER-OMP/pair_brownian_poly_omp.cpp b/src/USER-OMP/pair_brownian_poly_omp.cpp
index 239a820242..dcb4124634 100644
--- a/src/USER-OMP/pair_brownian_poly_omp.cpp
+++ b/src/USER-OMP/pair_brownian_poly_omp.cpp
@@ -12,8 +12,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_brownian_poly_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
index d0db6262b1..87d637e80d 100644
--- a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
+++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
@@ -22,6 +22,7 @@
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
+#include "domain.h"
 #include "fix_drude.h"
 #include "force.h"
 #include "neighbor.h"
@@ -30,7 +31,7 @@
 #include "math_const.h"
 #include "error.h"
 #include "suffix.h"
-#include "domain.h"
+#include "timer.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp
index e2c1da1a89..18fc207015 100644
--- a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp
+++ b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp
@@ -12,8 +12,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_lj_cut_tip4p_long_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "domain.h"
 #include "comm.h"
diff --git a/src/USER-OMP/pair_lubricate_poly_omp.cpp b/src/USER-OMP/pair_lubricate_poly_omp.cpp
index 3a5f03364d..04ac59b121 100644
--- a/src/USER-OMP/pair_lubricate_poly_omp.cpp
+++ b/src/USER-OMP/pair_lubricate_poly_omp.cpp
@@ -12,8 +12,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_lubricate_poly_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/USER-OMP/pppm_cg_omp.cpp b/src/USER-OMP/pppm_cg_omp.cpp
index 2b4619f685..f20fa37683 100644
--- a/src/USER-OMP/pppm_cg_omp.cpp
+++ b/src/USER-OMP/pppm_cg_omp.cpp
@@ -15,9 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "pppm_cg_omp.h"
 #include <cstring>
 #include <cmath>
-#include "pppm_cg_omp.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
@@ -28,6 +28,7 @@
 #include "memory.h"
 #include "math_const.h"
 #include "math_special.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/pppm_disp_omp.cpp b/src/USER-OMP/pppm_disp_omp.cpp
index 435341a31c..295bd66266 100644
--- a/src/USER-OMP/pppm_disp_omp.cpp
+++ b/src/USER-OMP/pppm_disp_omp.cpp
@@ -16,15 +16,16 @@
                          Rolf Isele-Holder (RWTH Aachen University)
 ------------------------------------------------------------------------- */
 
+#include "pppm_disp_omp.h"
 #include <cstring>
 #include <cmath>
-#include "pppm_disp_omp.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
 #include "force.h"
 #include "memory.h"
 #include "math_const.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.cpp b/src/USER-OMP/pppm_disp_tip4p_omp.cpp
index a53c5b2ac5..04dec7365e 100644
--- a/src/USER-OMP/pppm_disp_tip4p_omp.cpp
+++ b/src/USER-OMP/pppm_disp_tip4p_omp.cpp
@@ -15,9 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "pppm_disp_tip4p_omp.h"
 #include <cstring>
 #include <cmath>
-#include "pppm_disp_tip4p_omp.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
@@ -27,6 +27,7 @@
 #include "memory.h"
 #include "math_const.h"
 #include "math_special.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/pppm_omp.cpp b/src/USER-OMP/pppm_omp.cpp
index 66190b3f51..73b257efa9 100644
--- a/src/USER-OMP/pppm_omp.cpp
+++ b/src/USER-OMP/pppm_omp.cpp
@@ -15,9 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "pppm_omp.h"
 #include <cstring>
 #include <cmath>
-#include "pppm_omp.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
@@ -27,6 +27,7 @@
 #include "memory.h"
 #include "math_const.h"
 #include "math_special.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/respa_omp.cpp b/src/USER-OMP/respa_omp.cpp
index 9c8555c66d..4a7757723f 100644
--- a/src/USER-OMP/respa_omp.cpp
+++ b/src/USER-OMP/respa_omp.cpp
@@ -19,9 +19,9 @@
 #include <cstring>
 #include "respa_omp.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "atom.h"
+#include "domain.h"
 #include "force.h"
 #include "pair.h"
 #include "bond.h"
@@ -37,6 +37,7 @@
 #include "timer.h"
 #include "memory.h"
 #include "error.h"
+#include "timer.h"
 
 #if defined(_OPENMP)
 #include <omp.h>
diff --git a/src/USER-OMP/thr_data.h b/src/USER-OMP/thr_data.h
index 3cea1b0018..edff17cad3 100644
--- a/src/USER-OMP/thr_data.h
+++ b/src/USER-OMP/thr_data.h
@@ -18,10 +18,6 @@
 #ifndef LMP_THR_DATA_H
 #define LMP_THR_DATA_H
 
-#if defined(_OPENMP)
-#include <omp.h>
-#endif
-
 #include "timer.h"
 
 namespace LAMMPS_NS {
@@ -35,7 +31,7 @@ class ThrData {
 
  public:
   ThrData(int tid, class Timer *t);
-  ~ThrData() { delete _timer; _timer = NULL; };
+  ~ThrData() { delete _timer; _timer = nullptr; };
 
   void check_tid(int);    // thread id consistency check
   int get_tid() const { return _tid; }; // our thread id.
@@ -140,7 +136,7 @@ class ThrData {
 
  // disabled default methods
  private:
-  ThrData() : _tid(-1), _timer(NULL) {};
+  ThrData() : _tid(-1), _timer(nullptr) {};
 };
 
 ////////////////////////////////////////////////////////////////////////
diff --git a/src/USER-OMP/thr_omp.cpp b/src/USER-OMP/thr_omp.cpp
index 22f751e6c0..51030358d3 100644
--- a/src/USER-OMP/thr_omp.cpp
+++ b/src/USER-OMP/thr_omp.cpp
@@ -22,7 +22,6 @@
 #include "comm.h"
 #include "error.h"
 #include "force.h"
-#include "memory.h"
 #include "modify.h"
 #include "neighbor.h"
 #include "timer.h"
@@ -34,7 +33,6 @@
 #include "angle.h"
 #include "dihedral.h"
 #include "improper.h"
-#include "kspace.h"
 #include "compute.h"
 
 #include "math_const.h"
diff --git a/src/USER-OMP/thr_omp.h b/src/USER-OMP/thr_omp.h
index 87d921290e..062d77bc0e 100644
--- a/src/USER-OMP/thr_omp.h
+++ b/src/USER-OMP/thr_omp.h
@@ -18,10 +18,13 @@
 #ifndef LMP_THR_OMP_H
 #define LMP_THR_OMP_H
 
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 #include "pointers.h"
 #include "error.h"
-#include "fix_omp.h"
-#include "thr_data.h"
+#include "fix_omp.h"  // IWYU pragma: export
+#include "thr_data.h" // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
@@ -31,8 +34,6 @@ class Bond;
 class Angle;
 class Dihedral;
 class Improper;
-class KSpace;
-class Fix;
 
 class ThrOMP {
 
diff --git a/src/special.cpp b/src/special.cpp
index b64aa96e2b..3dd817bc7f 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -19,7 +19,7 @@
 #include "comm.h"
 #include "modify.h"
 #include "fix.h"
-#include "accelerator_kokkos.h"
+#include "accelerator_kokkos.h"  // IWYU pragma: export
 #include "atom_masks.h"
 #include "memory.h"
 

From 944c3bc91d3b372397f5dc30f843cca787110cb0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Jul 2019 17:42:58 -0400
Subject: [PATCH 473/760] fix bug reported by jesse carter on lammps-users

---
 src/USER-INTEL/fix_nh_intel.cpp  |  2 +-
 src/USER-INTEL/fix_nve_intel.cpp | 11 +++++++++++
 2 files changed, 12 insertions(+), 1 deletion(-)

diff --git a/src/USER-INTEL/fix_nh_intel.cpp b/src/USER-INTEL/fix_nh_intel.cpp
index bf4764f104..a072e823a4 100644
--- a/src/USER-INTEL/fix_nh_intel.cpp
+++ b/src/USER-INTEL/fix_nh_intel.cpp
@@ -335,7 +335,7 @@ void FixNHIntel::reset_dt()
   if (nlocal > _nlocal_max) {
     if (_nlocal_max) memory->destroy(_dtfm);
     _nlocal_max = static_cast<int>(1.20 * nlocal);
-    memory->create(_dtfm, _nlocal_max * 3, "fix_nve_intel:dtfm");
+    memory->create(_dtfm, _nlocal_max * 3, "fix_nh_intel:dtfm");
   }
 
   _nlocal3 = nlocal * 3;
diff --git a/src/USER-INTEL/fix_nve_intel.cpp b/src/USER-INTEL/fix_nve_intel.cpp
index 7dee31d2f4..f5d0513b65 100644
--- a/src/USER-INTEL/fix_nve_intel.cpp
+++ b/src/USER-INTEL/fix_nve_intel.cpp
@@ -75,6 +75,7 @@ void FixNVEIntel::initial_integrate(int /*vflag*/)
       x[i] += dtv * v[i];
     }
   } else if (igroup == 0) {
+    if (neighbor->ago == 0) reset_dt();
     #if defined(LMP_SIMD_COMPILER)
     #pragma vector aligned
     #pragma simd
@@ -84,6 +85,7 @@ void FixNVEIntel::initial_integrate(int /*vflag*/)
       x[i] += dtv * v[i];
     }
   } else {
+    if (neighbor->ago == 0) reset_dt();
     #if defined(LMP_SIMD_COMPILER)
     #pragma vector aligned
     #pragma simd
@@ -114,6 +116,15 @@ void FixNVEIntel::final_integrate()
     #endif
     for (int i = 0; i < _nlocal3; i++)
       v[i] += dtfm * f[i];
+  } else if (igroup == 0) {
+    if (neighbor->ago == 0) reset_dt();
+    #if defined(LMP_SIMD_COMPILER)
+    #pragma vector aligned
+    #pragma simd
+    #endif
+    for (int i = 0; i < _nlocal3; i++) {
+      v[i] += _dtfm[i] * f[i];
+    }
   } else {
     if (neighbor->ago == 0) reset_dt();
     #if defined(LMP_SIMD_COMPILER)

From b4f60ef477d86cf541bb10d7e3262e03c3fed036 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Jul 2019 16:51:48 -0400
Subject: [PATCH 474/760] starting to work on includes in USER-OMP

---
 src/USER-OMP/angle_charmm_omp.cpp             |  8 ++------
 src/USER-OMP/angle_class2_omp.cpp             |  8 ++------
 src/USER-OMP/angle_cosine_delta_omp.cpp       |  8 ++------
 src/USER-OMP/angle_cosine_omp.cpp             |  8 ++------
 src/USER-OMP/angle_cosine_periodic_omp.cpp    |  8 ++------
 src/USER-OMP/angle_cosine_shift_exp_omp.cpp   |  8 ++------
 src/USER-OMP/angle_cosine_shift_omp.cpp       |  8 ++------
 src/USER-OMP/angle_cosine_squared_omp.cpp     |  8 ++------
 src/USER-OMP/angle_dipole_omp.cpp             |  8 ++------
 src/USER-OMP/angle_fourier_omp.cpp            |  8 ++------
 src/USER-OMP/angle_fourier_simple_omp.cpp     |  8 ++------
 src/USER-OMP/angle_harmonic_omp.cpp           |  8 ++------
 src/USER-OMP/angle_quartic_omp.cpp            |  8 ++------
 src/USER-OMP/angle_sdk_omp.cpp                |  8 ++------
 src/USER-OMP/angle_table_omp.cpp              |  8 ++------
 src/USER-OMP/bond_class2_omp.cpp              |  2 +-
 src/USER-OMP/bond_fene_expand_omp.cpp         |  2 +-
 src/USER-OMP/bond_fene_omp.cpp                |  2 +-
 src/USER-OMP/bond_gromos_omp.cpp              |  4 +---
 src/USER-OMP/bond_harmonic_omp.cpp            |  2 +-
 src/USER-OMP/bond_harmonic_shift_cut_omp.cpp  |  2 +-
 src/USER-OMP/bond_harmonic_shift_omp.cpp      |  2 +-
 src/USER-OMP/bond_morse_omp.cpp               |  2 +-
 src/USER-OMP/bond_nonlinear_omp.cpp           |  2 +-
 src/USER-OMP/bond_quartic_omp.cpp             |  2 +-
 src/USER-OMP/bond_table_omp.cpp               |  2 +-
 src/USER-OMP/dihedral_charmm_omp.cpp          |  5 ++---
 src/USER-OMP/dihedral_class2_omp.cpp          |  2 +-
 .../dihedral_cosine_shift_exp_omp.cpp         |  2 +-
 src/USER-OMP/dihedral_fourier_omp.cpp         |  6 ++----
 src/USER-OMP/dihedral_harmonic_omp.cpp        |  2 +-
 src/USER-OMP/dihedral_helix_omp.cpp           |  2 +-
 src/USER-OMP/dihedral_multi_harmonic_omp.cpp  |  2 +-
 src/USER-OMP/dihedral_nharmonic_omp.cpp       |  2 +-
 src/USER-OMP/dihedral_opls_omp.cpp            |  2 +-
 src/USER-OMP/dihedral_quadratic_omp.cpp       |  2 +-
 src/USER-OMP/dihedral_table_omp.cpp           | 11 +++--------
 src/USER-OMP/domain_omp.cpp                   |  1 -
 src/USER-OMP/ewald_omp.cpp                    |  7 +++----
 src/USER-OMP/fix_gravity_omp.cpp              |  7 -------
 src/USER-OMP/fix_neigh_history_omp.cpp        |  7 +------
 src/USER-OMP/fix_nh_omp.cpp                   |  4 +---
 src/USER-OMP/fix_nh_sphere_omp.cpp            |  3 ---
 src/USER-OMP/fix_nve_omp.cpp                  |  1 -
 src/USER-OMP/fix_nve_sphere_omp.cpp           |  8 +-------
 src/USER-OMP/fix_nvt_sllod_omp.cpp            |  5 ++---
 src/USER-OMP/fix_omp.cpp                      | 10 +++++-----
 src/USER-OMP/fix_qeq_comb_omp.cpp             |  8 ++------
 src/USER-OMP/fix_qeq_reax_omp.cpp             | 19 +++++++------------
 src/USER-OMP/fix_rigid_nh_omp.cpp             |  5 ++---
 src/USER-OMP/fix_rigid_nph_omp.cpp            |  3 +--
 src/USER-OMP/fix_rigid_npt_omp.cpp            |  3 +--
 src/USER-OMP/fix_rigid_omp.cpp                |  9 ++++-----
 src/USER-OMP/fix_rigid_small_omp.cpp          |  4 +---
 src/USER-OMP/improper_class2_omp.cpp          |  2 +-
 src/USER-OMP/improper_cossq_omp.cpp           |  2 +-
 src/USER-OMP/improper_cvff_omp.cpp            |  2 +-
 src/USER-OMP/improper_fourier_omp.cpp         |  2 +-
 src/USER-OMP/improper_harmonic_omp.cpp        |  2 +-
 src/USER-OMP/improper_ring_omp.cpp            |  6 ++----
 src/USER-OMP/improper_umbrella_omp.cpp        |  2 +-
 src/USER-OMP/msm_cg_omp.cpp                   | 10 ++++++----
 src/USER-OMP/msm_omp.cpp                      |  8 ++------
 src/USER-OMP/npair_full_bin_atomonly_omp.cpp  |  2 --
 src/USER-OMP/npair_full_bin_ghost_omp.cpp     |  1 -
 src/USER-OMP/npair_full_multi_omp.cpp         |  1 -
 src/USER-OMP/npair_full_nsq_ghost_omp.cpp     |  1 -
 src/USER-OMP/npair_full_nsq_omp.cpp           |  1 -
 .../npair_half_bin_atomonly_newton_omp.cpp    |  3 ---
 .../npair_half_bin_newtoff_ghost_omp.cpp      |  1 -
 src/USER-OMP/npair_half_bin_newtoff_omp.cpp   |  1 -
 src/USER-OMP/npair_half_bin_newton_omp.cpp    |  2 --
 .../npair_half_bin_newton_tri_omp.cpp         |  1 -
 src/USER-OMP/npair_half_multi_newtoff_omp.cpp |  1 -
 src/USER-OMP/npair_half_multi_newton_omp.cpp  |  1 -
 src/USER-OMP/npair_halffull_newtoff_omp.cpp   |  2 +-
 src/USER-OMP/npair_halffull_newton_omp.cpp    |  2 +-
 src/USER-OMP/pair_brownian_omp.cpp            |  3 ++-
 src/USER-OMP/pair_brownian_poly_omp.cpp       |  2 +-
 src/USER-OMP/pair_lj_cut_thole_long_omp.cpp   |  3 ++-
 src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp   |  2 +-
 src/USER-OMP/pair_lubricate_poly_omp.cpp      |  2 +-
 src/USER-OMP/pppm_cg_omp.cpp                  | 12 ++++++------
 src/USER-OMP/pppm_disp_omp.cpp                |  9 +++++++--
 src/USER-OMP/pppm_disp_tip4p_omp.cpp          | 11 +++++------
 src/USER-OMP/pppm_omp.cpp                     | 11 +++++++----
 src/USER-OMP/pppm_tip4p_omp.cpp               |  9 ++++++---
 src/USER-OMP/reaxc_multi_body_omp.cpp         |  7 +++----
 src/USER-OMP/reaxc_valence_angles_omp.cpp     |  6 ++++--
 src/USER-OMP/respa_omp.cpp                    |  9 ++-------
 src/USER-OMP/thr_data.h                       |  8 ++------
 src/USER-OMP/thr_omp.cpp                      |  2 --
 src/USER-OMP/thr_omp.h                        |  9 +++++----
 src/USER-SMD/pair_smd_tlsph.cpp               |  8 +++-----
 src/special.cpp                               |  2 +-
 95 files changed, 163 insertions(+), 294 deletions(-)

diff --git a/src/USER-OMP/angle_charmm_omp.cpp b/src/USER-OMP/angle_charmm_omp.cpp
index 118ba00226..f135446915 100644
--- a/src/USER-OMP/angle_charmm_omp.cpp
+++ b/src/USER-OMP/angle_charmm_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_charmm_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_class2_omp.cpp b/src/USER-OMP/angle_class2_omp.cpp
index e072d136e1..0cf5489663 100644
--- a/src/USER-OMP/angle_class2_omp.cpp
+++ b/src/USER-OMP/angle_class2_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_class2_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_cosine_delta_omp.cpp b/src/USER-OMP/angle_cosine_delta_omp.cpp
index a6dfb20433..7f4d994c4f 100644
--- a/src/USER-OMP/angle_cosine_delta_omp.cpp
+++ b/src/USER-OMP/angle_cosine_delta_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_delta_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_cosine_omp.cpp b/src/USER-OMP/angle_cosine_omp.cpp
index 9097c8569c..0543c94799 100644
--- a/src/USER-OMP/angle_cosine_omp.cpp
+++ b/src/USER-OMP/angle_cosine_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_cosine_periodic_omp.cpp b/src/USER-OMP/angle_cosine_periodic_omp.cpp
index 3fcea7ad1d..907315f83b 100644
--- a/src/USER-OMP/angle_cosine_periodic_omp.cpp
+++ b/src/USER-OMP/angle_cosine_periodic_omp.cpp
@@ -16,20 +16,16 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_periodic_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
+#include "timer.h"
 #include "math_special.h"
 
-#include <cmath>
-
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace MathSpecial;
 
 #define SMALL 0.001
diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp
index 6bd2feb023..6c42319905 100644
--- a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp
+++ b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_shift_exp_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_cosine_shift_omp.cpp b/src/USER-OMP/angle_cosine_shift_omp.cpp
index 56486faac1..5c0afcf316 100644
--- a/src/USER-OMP/angle_cosine_shift_omp.cpp
+++ b/src/USER-OMP/angle_cosine_shift_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_shift_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_cosine_squared_omp.cpp b/src/USER-OMP/angle_cosine_squared_omp.cpp
index 6dd2a3bb3b..27c47b90d8 100644
--- a/src/USER-OMP/angle_cosine_squared_omp.cpp
+++ b/src/USER-OMP/angle_cosine_squared_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_cosine_squared_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_dipole_omp.cpp b/src/USER-OMP/angle_dipole_omp.cpp
index da2e819ee2..6af5b44a03 100644
--- a/src/USER-OMP/angle_dipole_omp.cpp
+++ b/src/USER-OMP/angle_dipole_omp.cpp
@@ -16,20 +16,16 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_dipole_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_fourier_omp.cpp b/src/USER-OMP/angle_fourier_omp.cpp
index b2f9b47e05..98527c2028 100644
--- a/src/USER-OMP/angle_fourier_omp.cpp
+++ b/src/USER-OMP/angle_fourier_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_fourier_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_fourier_simple_omp.cpp b/src/USER-OMP/angle_fourier_simple_omp.cpp
index 93532a30e5..71d0197b72 100644
--- a/src/USER-OMP/angle_fourier_simple_omp.cpp
+++ b/src/USER-OMP/angle_fourier_simple_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_fourier_simple_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_harmonic_omp.cpp b/src/USER-OMP/angle_harmonic_omp.cpp
index 824b254287..ee08bbd8ad 100644
--- a/src/USER-OMP/angle_harmonic_omp.cpp
+++ b/src/USER-OMP/angle_harmonic_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_harmonic_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_quartic_omp.cpp b/src/USER-OMP/angle_quartic_omp.cpp
index fff08ddb39..5745948222 100644
--- a/src/USER-OMP/angle_quartic_omp.cpp
+++ b/src/USER-OMP/angle_quartic_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_quartic_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/angle_sdk_omp.cpp b/src/USER-OMP/angle_sdk_omp.cpp
index e8c762092c..e0b1da0baf 100644
--- a/src/USER-OMP/angle_sdk_omp.cpp
+++ b/src/USER-OMP/angle_sdk_omp.cpp
@@ -16,20 +16,16 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_sdk_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "comm.h"
 #include "force.h"
-#include "math_const.h"
-
-#include <cmath>
-
 #include "lj_sdk_common.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace LJSDKParms;
 
 #define SMALL 0.001
diff --git a/src/USER-OMP/angle_table_omp.cpp b/src/USER-OMP/angle_table_omp.cpp
index d9d80b744d..4f6edf2073 100644
--- a/src/USER-OMP/angle_table_omp.cpp
+++ b/src/USER-OMP/angle_table_omp.cpp
@@ -16,19 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "angle_table_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include "math_const.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define SMALL 0.001
 
diff --git a/src/USER-OMP/bond_class2_omp.cpp b/src/USER-OMP/bond_class2_omp.cpp
index fdd73c20b0..7d1b693faf 100644
--- a/src/USER-OMP/bond_class2_omp.cpp
+++ b/src/USER-OMP/bond_class2_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/bond_fene_expand_omp.cpp b/src/USER-OMP/bond_fene_expand_omp.cpp
index a8eec11760..aefae6dcf7 100644
--- a/src/USER-OMP/bond_fene_expand_omp.cpp
+++ b/src/USER-OMP/bond_fene_expand_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "error.h"
 #include "update.h"
 
diff --git a/src/USER-OMP/bond_fene_omp.cpp b/src/USER-OMP/bond_fene_omp.cpp
index be7dcd4b49..2b579114ba 100644
--- a/src/USER-OMP/bond_fene_omp.cpp
+++ b/src/USER-OMP/bond_fene_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "error.h"
 #include "update.h"
 
diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/USER-OMP/bond_gromos_omp.cpp
index 8f0926c0e9..ba23217a1f 100644
--- a/src/USER-OMP/bond_gromos_omp.cpp
+++ b/src/USER-OMP/bond_gromos_omp.cpp
@@ -20,9 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
-
-#include <cmath>
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/bond_harmonic_omp.cpp b/src/USER-OMP/bond_harmonic_omp.cpp
index a3bb69c53c..5515284f9a 100644
--- a/src/USER-OMP/bond_harmonic_omp.cpp
+++ b/src/USER-OMP/bond_harmonic_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp
index 5c16e27a32..a871fa8c04 100644
--- a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp
+++ b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/bond_harmonic_shift_omp.cpp b/src/USER-OMP/bond_harmonic_shift_omp.cpp
index 39e957c137..4117da9159 100644
--- a/src/USER-OMP/bond_harmonic_shift_omp.cpp
+++ b/src/USER-OMP/bond_harmonic_shift_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/bond_morse_omp.cpp b/src/USER-OMP/bond_morse_omp.cpp
index c0203de0d6..e6526dc8dc 100644
--- a/src/USER-OMP/bond_morse_omp.cpp
+++ b/src/USER-OMP/bond_morse_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/bond_nonlinear_omp.cpp b/src/USER-OMP/bond_nonlinear_omp.cpp
index 8fa3daf8ab..0d1a648415 100644
--- a/src/USER-OMP/bond_nonlinear_omp.cpp
+++ b/src/USER-OMP/bond_nonlinear_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/bond_quartic_omp.cpp b/src/USER-OMP/bond_quartic_omp.cpp
index fd0ccaf79d..60d3a5601c 100644
--- a/src/USER-OMP/bond_quartic_omp.cpp
+++ b/src/USER-OMP/bond_quartic_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "pair.h"
 
 #include <cmath>
diff --git a/src/USER-OMP/bond_table_omp.cpp b/src/USER-OMP/bond_table_omp.cpp
index 1616988385..8e1e792c73 100644
--- a/src/USER-OMP/bond_table_omp.cpp
+++ b/src/USER-OMP/bond_table_omp.cpp
@@ -20,7 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 
 #include <cmath>
 
diff --git a/src/USER-OMP/dihedral_charmm_omp.cpp b/src/USER-OMP/dihedral_charmm_omp.cpp
index b09863613e..95ad9af6a6 100644
--- a/src/USER-OMP/dihedral_charmm_omp.cpp
+++ b/src/USER-OMP/dihedral_charmm_omp.cpp
@@ -15,13 +15,12 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <cmath>
 #include "dihedral_charmm_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "pair.h"
 #include "update.h"
diff --git a/src/USER-OMP/dihedral_class2_omp.cpp b/src/USER-OMP/dihedral_class2_omp.cpp
index 03ac9d9bab..6c2bc02ff4 100644
--- a/src/USER-OMP/dihedral_class2_omp.cpp
+++ b/src/USER-OMP/dihedral_class2_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp
index c64cad9fc3..d77e9d6b3e 100644
--- a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp
+++ b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/dihedral_fourier_omp.cpp b/src/USER-OMP/dihedral_fourier_omp.cpp
index 94bdae3795..93dbd773ca 100644
--- a/src/USER-OMP/dihedral_fourier_omp.cpp
+++ b/src/USER-OMP/dihedral_fourier_omp.cpp
@@ -15,20 +15,18 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "dihedral_fourier_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
 
-#include "math_const.h"
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define TOLERANCE 0.05
 
diff --git a/src/USER-OMP/dihedral_harmonic_omp.cpp b/src/USER-OMP/dihedral_harmonic_omp.cpp
index 10ccbd3d9f..84aa584d9e 100644
--- a/src/USER-OMP/dihedral_harmonic_omp.cpp
+++ b/src/USER-OMP/dihedral_harmonic_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/dihedral_helix_omp.cpp b/src/USER-OMP/dihedral_helix_omp.cpp
index 8c8e29cac0..51b07754e2 100644
--- a/src/USER-OMP/dihedral_helix_omp.cpp
+++ b/src/USER-OMP/dihedral_helix_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "math_const.h"
diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp
index 38961e1746..4cb6919a96 100644
--- a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp
+++ b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/dihedral_nharmonic_omp.cpp b/src/USER-OMP/dihedral_nharmonic_omp.cpp
index e74238265d..203884531b 100644
--- a/src/USER-OMP/dihedral_nharmonic_omp.cpp
+++ b/src/USER-OMP/dihedral_nharmonic_omp.cpp
@@ -20,10 +20,10 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/dihedral_opls_omp.cpp b/src/USER-OMP/dihedral_opls_omp.cpp
index 64eaffe6fe..af12bb866e 100644
--- a/src/USER-OMP/dihedral_opls_omp.cpp
+++ b/src/USER-OMP/dihedral_opls_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/dihedral_quadratic_omp.cpp b/src/USER-OMP/dihedral_quadratic_omp.cpp
index 8df622b847..8cea62aaea 100644
--- a/src/USER-OMP/dihedral_quadratic_omp.cpp
+++ b/src/USER-OMP/dihedral_quadratic_omp.cpp
@@ -20,10 +20,10 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/dihedral_table_omp.cpp b/src/USER-OMP/dihedral_table_omp.cpp
index 792ee90c26..6b10027b9d 100644
--- a/src/USER-OMP/dihedral_table_omp.cpp
+++ b/src/USER-OMP/dihedral_table_omp.cpp
@@ -15,19 +15,14 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
-#include <cstdio>
-
 #include "dihedral_table_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
-#include "neighbor.h"
 #include "domain.h"
+#include "neighbor.h"
 #include "force.h"
-#include "update.h"
-#include "error.h"
-
+#include "timer.h"
 #include "math_const.h"
 #include "math_extra.h"
 
diff --git a/src/USER-OMP/domain_omp.cpp b/src/USER-OMP/domain_omp.cpp
index 584e56b1f0..a18931c551 100644
--- a/src/USER-OMP/domain_omp.cpp
+++ b/src/USER-OMP/domain_omp.cpp
@@ -15,7 +15,6 @@
    Contributing author : Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "domain.h"
 #include "accelerator_omp.h"
 #include "atom.h"
 
diff --git a/src/USER-OMP/ewald_omp.cpp b/src/USER-OMP/ewald_omp.cpp
index b56fc25142..aadf63741d 100644
--- a/src/USER-OMP/ewald_omp.cpp
+++ b/src/USER-OMP/ewald_omp.cpp
@@ -15,15 +15,14 @@
    Contributing authors: Roy Pollock (LLNL), Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
 #include "ewald_omp.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "memory.h"
-
-#include <cmath>
-
+#include "timer.h"
 #include "math_const.h"
 
 #include "suffix.h"
diff --git a/src/USER-OMP/fix_gravity_omp.cpp b/src/USER-OMP/fix_gravity_omp.cpp
index eae918ec52..fa6b698821 100644
--- a/src/USER-OMP/fix_gravity_omp.cpp
+++ b/src/USER-OMP/fix_gravity_omp.cpp
@@ -15,19 +15,12 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "fix_gravity_omp.h"
 #include "atom.h"
 #include "update.h"
-#include "domain.h"
 #include "input.h"
 #include "modify.h"
-#include "respa.h"
 #include "variable.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-OMP/fix_neigh_history_omp.cpp b/src/USER-OMP/fix_neigh_history_omp.cpp
index be03e1d8f2..c2bc8af5e0 100644
--- a/src/USER-OMP/fix_neigh_history_omp.cpp
+++ b/src/USER-OMP/fix_neigh_history_omp.cpp
@@ -11,19 +11,14 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-#include <cstdio>
 #include "fix_neigh_history_omp.h"
+#include <cstring>
 #include "my_page.h"
 #include "atom.h"
 #include "comm.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "force.h"
 #include "pair.h"
-#include "update.h"
 #include "memory.h"
-#include "modify.h"
 #include "error.h"
 
 #if defined(_OPENMP)
diff --git a/src/USER-OMP/fix_nh_omp.cpp b/src/USER-OMP/fix_nh_omp.cpp
index 76a47b71fd..2abd739f71 100644
--- a/src/USER-OMP/fix_nh_omp.cpp
+++ b/src/USER-OMP/fix_nh_omp.cpp
@@ -16,15 +16,13 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nh_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "compute.h"
 #include "domain.h"
 #include "error.h"
 #include "modify.h"
 
-#include <cmath>
-#include <cstdio>
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
diff --git a/src/USER-OMP/fix_nh_sphere_omp.cpp b/src/USER-OMP/fix_nh_sphere_omp.cpp
index a32f0f8b51..64bc536bb0 100644
--- a/src/USER-OMP/fix_nh_sphere_omp.cpp
+++ b/src/USER-OMP/fix_nh_sphere_omp.cpp
@@ -15,12 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "fix_nh_sphere_omp.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "compute.h"
-#include "group.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/fix_nve_omp.cpp b/src/USER-OMP/fix_nve_omp.cpp
index c61ad7155c..61ed82b16f 100644
--- a/src/USER-OMP/fix_nve_omp.cpp
+++ b/src/USER-OMP/fix_nve_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "fix_nve_omp.h"
 #include "atom.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-OMP/fix_nve_sphere_omp.cpp b/src/USER-OMP/fix_nve_sphere_omp.cpp
index 2286120bee..ccdd654874 100644
--- a/src/USER-OMP/fix_nve_sphere_omp.cpp
+++ b/src/USER-OMP/fix_nve_sphere_omp.cpp
@@ -11,16 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstring>
 #include "fix_nve_sphere_omp.h"
+#include <cmath>
 #include "atom.h"
-#include "atom_vec.h"
-#include "update.h"
-#include "respa.h"
 #include "force.h"
-#include "error.h"
 #include "math_vector.h"
 #include "math_extra.h"
 
diff --git a/src/USER-OMP/fix_nvt_sllod_omp.cpp b/src/USER-OMP/fix_nvt_sllod_omp.cpp
index e439647c12..208dfb9432 100644
--- a/src/USER-OMP/fix_nvt_sllod_omp.cpp
+++ b/src/USER-OMP/fix_nvt_sllod_omp.cpp
@@ -15,18 +15,17 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstring>
 #include "fix_nvt_sllod_omp.h"
+#include <cstring>
 #include "math_extra.h"
 #include "atom.h"
-#include "domain.h"
 #include "group.h"
 #include "modify.h"
 #include "fix.h"
 #include "fix_deform.h"
 #include "compute.h"
 #include "error.h"
+#include "domain.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-OMP/fix_omp.cpp b/src/USER-OMP/fix_omp.cpp
index a4587b1c14..1fca1e739b 100644
--- a/src/USER-OMP/fix_omp.cpp
+++ b/src/USER-OMP/fix_omp.cpp
@@ -24,13 +24,10 @@
 #include "neigh_request.h"
 #include "universe.h"
 #include "update.h"
-#include "integrate.h"
-#include "min.h"
 #include "timer.h"
 
 #include "fix_omp.h"
 #include "thr_data.h"
-#include "thr_omp.h"
 
 #include "pair_hybrid.h"
 #include "bond_hybrid.h"
@@ -40,8 +37,11 @@
 #include "kspace.h"
 
 #include <cstring>
-#include <cstdlib>
-#include <cstdio>
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
 
 #include "suffix.h"
 
diff --git a/src/USER-OMP/fix_qeq_comb_omp.cpp b/src/USER-OMP/fix_qeq_comb_omp.cpp
index 2f0a90a790..b0573dfa97 100644
--- a/src/USER-OMP/fix_qeq_comb_omp.cpp
+++ b/src/USER-OMP/fix_qeq_comb_omp.cpp
@@ -15,24 +15,20 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "fix_qeq_comb_omp.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "fix_qeq_comb_omp.h"
-#include "fix_omp.h"
+#include "pair_comb.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "group.h"
 #include "memory.h"
-#include "modify.h"
 #include "error.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "respa.h"
 #include "update.h"
-#include "pair_comb_omp.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-OMP/fix_qeq_reax_omp.cpp b/src/USER-OMP/fix_qeq_reax_omp.cpp
index 45da91305d..55e2b73812 100644
--- a/src/USER-OMP/fix_qeq_reax_omp.cpp
+++ b/src/USER-OMP/fix_qeq_reax_omp.cpp
@@ -31,27 +31,22 @@
    High Performance Computing Applications, to appear.
  ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "fix_qeq_reax_omp.h"
-#include "pair_reaxc_omp.h"
+#include <mpi.h>
+#include <cmath>
+#include "pair_reaxc.h"
 #include "atom.h"
 #include "comm.h"
-#include "domain.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "update.h"
-#include "force.h"
-#include "group.h"
-#include "pair.h"
-#include "respa.h"
 #include "memory.h"
 #include "error.h"
 #include "reaxc_defs.h"
 
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp
index e6a6e065bf..74b2a92775 100644
--- a/src/USER-OMP/fix_rigid_nh_omp.cpp
+++ b/src/USER-OMP/fix_rigid_nh_omp.cpp
@@ -15,11 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "fix_rigid_nh_omp.h"
 #include <mpi.h>
 #include <cstring>
-
-#include "fix_rigid_nh_omp.h"
-
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"
@@ -32,6 +30,7 @@
 #include "kspace.h"
 #include "modify.h"
 #include "update.h"
+#include "timer.h"
 
 #if defined(_OPENMP)
 #include <omp.h>
diff --git a/src/USER-OMP/fix_rigid_nph_omp.cpp b/src/USER-OMP/fix_rigid_nph_omp.cpp
index 7db45ed9bf..31d53868c8 100644
--- a/src/USER-OMP/fix_rigid_nph_omp.cpp
+++ b/src/USER-OMP/fix_rigid_nph_omp.cpp
@@ -17,9 +17,8 @@
                Miller et al., J Chem Phys. 116, 8649-8659 (2002)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_rigid_nph_omp.h"
-#include "domain.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/USER-OMP/fix_rigid_npt_omp.cpp b/src/USER-OMP/fix_rigid_npt_omp.cpp
index a041706f38..1e7c139d52 100644
--- a/src/USER-OMP/fix_rigid_npt_omp.cpp
+++ b/src/USER-OMP/fix_rigid_npt_omp.cpp
@@ -17,9 +17,8 @@
                Miller et al., J Chem Phys. 116, 8649-8659 (2002)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_rigid_npt_omp.h"
-#include "domain.h"
+#include <cstring>
 #include "modify.h"
 #include "error.h"
 
diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp
index 20478b3ca1..b807ddba7c 100644
--- a/src/USER-OMP/fix_rigid_omp.cpp
+++ b/src/USER-OMP/fix_rigid_omp.cpp
@@ -15,18 +15,17 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <cstring>
-
 #include "fix_rigid_omp.h"
-
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"
 #include "atom_vec_tri.h"
 #include "comm.h"
-#include "domain.h"
 #include "error.h"
+#include "domain.h"
 
 #if defined(_OPENMP)
 #include <omp.h>
diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp
index 1f6173497d..0aa15ee408 100644
--- a/src/USER-OMP/fix_rigid_small_omp.cpp
+++ b/src/USER-OMP/fix_rigid_small_omp.cpp
@@ -15,10 +15,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-
 #include "fix_rigid_small_omp.h"
-
+#include <cmath>
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"
diff --git a/src/USER-OMP/improper_class2_omp.cpp b/src/USER-OMP/improper_class2_omp.cpp
index c2b493f425..3bff179b44 100644
--- a/src/USER-OMP/improper_class2_omp.cpp
+++ b/src/USER-OMP/improper_class2_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/improper_cossq_omp.cpp b/src/USER-OMP/improper_cossq_omp.cpp
index 3b328e5b78..0f99f2732f 100644
--- a/src/USER-OMP/improper_cossq_omp.cpp
+++ b/src/USER-OMP/improper_cossq_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/improper_cvff_omp.cpp b/src/USER-OMP/improper_cvff_omp.cpp
index fe1fc45bec..fdc29c74b1 100644
--- a/src/USER-OMP/improper_cvff_omp.cpp
+++ b/src/USER-OMP/improper_cvff_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/improper_fourier_omp.cpp b/src/USER-OMP/improper_fourier_omp.cpp
index b5af428cb9..b49b895c78 100644
--- a/src/USER-OMP/improper_fourier_omp.cpp
+++ b/src/USER-OMP/improper_fourier_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/improper_harmonic_omp.cpp b/src/USER-OMP/improper_harmonic_omp.cpp
index 6e02d0968e..32e837fdfe 100644
--- a/src/USER-OMP/improper_harmonic_omp.cpp
+++ b/src/USER-OMP/improper_harmonic_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/improper_ring_omp.cpp b/src/USER-OMP/improper_ring_omp.cpp
index e198b99337..c8fe685faa 100644
--- a/src/USER-OMP/improper_ring_omp.cpp
+++ b/src/USER-OMP/improper_ring_omp.cpp
@@ -15,15 +15,13 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "improper_ring_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
-#include "update.h"
-#include "error.h"
 #include "math_special.h"
 
 #include "suffix.h"
diff --git a/src/USER-OMP/improper_umbrella_omp.cpp b/src/USER-OMP/improper_umbrella_omp.cpp
index ceaca35074..f3fdf4570f 100644
--- a/src/USER-OMP/improper_umbrella_omp.cpp
+++ b/src/USER-OMP/improper_umbrella_omp.cpp
@@ -20,7 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
-#include "domain.h"
+#include "timer.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp
index 8a920e05d5..3c5439db5d 100644
--- a/src/USER-OMP/msm_cg_omp.cpp
+++ b/src/USER-OMP/msm_cg_omp.cpp
@@ -16,10 +16,10 @@
    Original MSM class by: Paul Crozier, Stan Moore, Stephen Bond, (all SNL)
 ------------------------------------------------------------------------- */
 
+#include "msm_cg_omp.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstdio>
-#include <cstdlib>
 #include <cstring>
 
 #include "atom.h"
@@ -29,12 +29,14 @@
 #include "force.h"
 #include "neighbor.h"
 #include "memory.h"
-#include "msm_cg_omp.h"
+#include "thr_omp.h"
+#include "timer.h"
 
-#include "math_const.h"
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define OFFSET 16384
 #define SMALLQ 0.00001
diff --git a/src/USER-OMP/msm_omp.cpp b/src/USER-OMP/msm_omp.cpp
index 74cbb56be7..81f84e8f6f 100644
--- a/src/USER-OMP/msm_omp.cpp
+++ b/src/USER-OMP/msm_omp.cpp
@@ -16,15 +16,11 @@
 ------------------------------------------------------------------------- */
 
 #include "msm_omp.h"
-#include "atom.h"
+#include <cstring>
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "force.h"
-#include "memory.h"
-#include "math_const.h"
-
-#include <cstring>
+#include "timer.h"
 
 #if defined(_OPENMP)
 #include <omp.h>
diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp
index d9e0fb9297..0f791e204d 100644
--- a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp
+++ b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp
@@ -13,11 +13,9 @@
 
 #include "npair_full_bin_atomonly_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "domain.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/USER-OMP/npair_full_bin_ghost_omp.cpp b/src/USER-OMP/npair_full_bin_ghost_omp.cpp
index b915aca002..d541381143 100644
--- a/src/USER-OMP/npair_full_bin_ghost_omp.cpp
+++ b/src/USER-OMP/npair_full_bin_ghost_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_full_bin_ghost_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_full_multi_omp.cpp b/src/USER-OMP/npair_full_multi_omp.cpp
index 9bc196e17a..57b60f665b 100644
--- a/src/USER-OMP/npair_full_multi_omp.cpp
+++ b/src/USER-OMP/npair_full_multi_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_full_multi_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp b/src/USER-OMP/npair_full_nsq_ghost_omp.cpp
index b33f76bb22..242c4e300c 100644
--- a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp
+++ b/src/USER-OMP/npair_full_nsq_ghost_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_full_nsq_ghost_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_full_nsq_omp.cpp b/src/USER-OMP/npair_full_nsq_omp.cpp
index 1d0f26d638..08a034d5ab 100644
--- a/src/USER-OMP/npair_full_nsq_omp.cpp
+++ b/src/USER-OMP/npair_full_nsq_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_full_nsq_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp
index 02d98ff6ab..a69779d96d 100644
--- a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp
+++ b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp
@@ -13,12 +13,9 @@
 
 #include "npair_half_bin_atomonly_newton_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp
index 24fe75ec55..5f8ffdab29 100644
--- a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp
+++ b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_half_bin_newtoff_ghost_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_bin_newtoff_omp.cpp
index ff74b54d7d..35807645cf 100644
--- a/src/USER-OMP/npair_half_bin_newtoff_omp.cpp
+++ b/src/USER-OMP/npair_half_bin_newtoff_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_half_bin_newtoff_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_bin_newton_omp.cpp b/src/USER-OMP/npair_half_bin_newton_omp.cpp
index f7d969ba27..2700d6863b 100644
--- a/src/USER-OMP/npair_half_bin_newton_omp.cpp
+++ b/src/USER-OMP/npair_half_bin_newton_omp.cpp
@@ -13,11 +13,9 @@
 
 #include "npair_half_bin_newton_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "group.h"
 #include "molecule.h"
 #include "domain.h"
 #include "my_page.h"
diff --git a/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp
index c843d623cd..d94845898c 100644
--- a/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp
+++ b/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_half_bin_newton_tri_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp b/src/USER-OMP/npair_half_multi_newtoff_omp.cpp
index 705d1b8d9f..c06737dc1c 100644
--- a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp
+++ b/src/USER-OMP/npair_half_multi_newtoff_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_half_multi_newtoff_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_multi_newton_omp.cpp b/src/USER-OMP/npair_half_multi_newton_omp.cpp
index f16dd027a0..50df756be4 100644
--- a/src/USER-OMP/npair_half_multi_newton_omp.cpp
+++ b/src/USER-OMP/npair_half_multi_newton_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_half_multi_newton_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.cpp b/src/USER-OMP/npair_halffull_newtoff_omp.cpp
index 947e4e1ad2..6f90f82752 100644
--- a/src/USER-OMP/npair_halffull_newtoff_omp.cpp
+++ b/src/USER-OMP/npair_halffull_newtoff_omp.cpp
@@ -18,7 +18,7 @@
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
-#include "domain.h"
+#include "timer.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/USER-OMP/npair_halffull_newton_omp.cpp b/src/USER-OMP/npair_halffull_newton_omp.cpp
index 6e158d372d..6cf8ab8ac2 100644
--- a/src/USER-OMP/npair_halffull_newton_omp.cpp
+++ b/src/USER-OMP/npair_halffull_newton_omp.cpp
@@ -18,7 +18,7 @@
 #include "atom.h"
 #include "atom_vec.h"
 #include "molecule.h"
-#include "domain.h"
+#include "timer.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/USER-OMP/pair_brownian_omp.cpp b/src/USER-OMP/pair_brownian_omp.cpp
index cef9fb0955..6367976c7d 100644
--- a/src/USER-OMP/pair_brownian_omp.cpp
+++ b/src/USER-OMP/pair_brownian_omp.cpp
@@ -12,8 +12,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_brownian_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
@@ -26,6 +26,7 @@
 #include "random_mars.h"
 #include "math_const.h"
 #include "math_special.h"
+#include "timer.h"
 
 #include "fix_wall.h"
 
diff --git a/src/USER-OMP/pair_brownian_poly_omp.cpp b/src/USER-OMP/pair_brownian_poly_omp.cpp
index 239a820242..dcb4124634 100644
--- a/src/USER-OMP/pair_brownian_poly_omp.cpp
+++ b/src/USER-OMP/pair_brownian_poly_omp.cpp
@@ -12,8 +12,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_brownian_poly_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
index d0db6262b1..87d637e80d 100644
--- a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
+++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
@@ -22,6 +22,7 @@
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
+#include "domain.h"
 #include "fix_drude.h"
 #include "force.h"
 #include "neighbor.h"
@@ -30,7 +31,7 @@
 #include "math_const.h"
 #include "error.h"
 #include "suffix.h"
-#include "domain.h"
+#include "timer.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp
index e2c1da1a89..18fc207015 100644
--- a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp
+++ b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp
@@ -12,8 +12,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_lj_cut_tip4p_long_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "domain.h"
 #include "comm.h"
diff --git a/src/USER-OMP/pair_lubricate_poly_omp.cpp b/src/USER-OMP/pair_lubricate_poly_omp.cpp
index 3a5f03364d..04ac59b121 100644
--- a/src/USER-OMP/pair_lubricate_poly_omp.cpp
+++ b/src/USER-OMP/pair_lubricate_poly_omp.cpp
@@ -12,8 +12,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_lubricate_poly_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
diff --git a/src/USER-OMP/pppm_cg_omp.cpp b/src/USER-OMP/pppm_cg_omp.cpp
index 2b4619f685..1117979f1f 100644
--- a/src/USER-OMP/pppm_cg_omp.cpp
+++ b/src/USER-OMP/pppm_cg_omp.cpp
@@ -15,20 +15,20 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "pppm_cg_omp.h"
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "pppm_cg_omp.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "error.h"
-#include "fix_omp.h"
 #include "force.h"
-#include "neighbor.h"
-#include "memory.h"
 #include "math_const.h"
 #include "math_special.h"
-
+#include "timer.h"
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 #include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
diff --git a/src/USER-OMP/pppm_disp_omp.cpp b/src/USER-OMP/pppm_disp_omp.cpp
index 435341a31c..de902b1a57 100644
--- a/src/USER-OMP/pppm_disp_omp.cpp
+++ b/src/USER-OMP/pppm_disp_omp.cpp
@@ -16,15 +16,20 @@
                          Rolf Isele-Holder (RWTH Aachen University)
 ------------------------------------------------------------------------- */
 
+#include "pppm_disp_omp.h"
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "pppm_disp_omp.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "error.h"
 #include "force.h"
-#include "memory.h"
 #include "math_const.h"
+#include "timer.h"
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.cpp b/src/USER-OMP/pppm_disp_tip4p_omp.cpp
index a53c5b2ac5..fc9466e395 100644
--- a/src/USER-OMP/pppm_disp_tip4p_omp.cpp
+++ b/src/USER-OMP/pppm_disp_tip4p_omp.cpp
@@ -15,23 +15,22 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "pppm_disp_tip4p_omp.h"
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "pppm_disp_tip4p_omp.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_omp.h"
 #include "force.h"
-#include "memory.h"
 #include "math_const.h"
-#include "math_special.h"
-
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 #include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
-using namespace MathSpecial;
 
 #ifdef FFT_SINGLE
 #define ZEROF 0.0f
diff --git a/src/USER-OMP/pppm_omp.cpp b/src/USER-OMP/pppm_omp.cpp
index 66190b3f51..3ef3de1ab7 100644
--- a/src/USER-OMP/pppm_omp.cpp
+++ b/src/USER-OMP/pppm_omp.cpp
@@ -15,18 +15,21 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "pppm_omp.h"
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "pppm_omp.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
-#include "error.h"
-#include "fix_omp.h"
 #include "force.h"
-#include "memory.h"
 #include "math_const.h"
 #include "math_special.h"
+#include "timer.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/pppm_tip4p_omp.cpp b/src/USER-OMP/pppm_tip4p_omp.cpp
index 5fe44d2b71..d7c12613d9 100644
--- a/src/USER-OMP/pppm_tip4p_omp.cpp
+++ b/src/USER-OMP/pppm_tip4p_omp.cpp
@@ -15,18 +15,21 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
+#include "pppm_tip4p_omp.h"
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "pppm_tip4p_omp.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_omp.h"
 #include "force.h"
-#include "memory.h"
 #include "math_const.h"
 #include "math_special.h"
+#include "timer.h"
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/reaxc_multi_body_omp.cpp b/src/USER-OMP/reaxc_multi_body_omp.cpp
index 164999b986..5f4b6d4eb0 100644
--- a/src/USER-OMP/reaxc_multi_body_omp.cpp
+++ b/src/USER-OMP/reaxc_multi_body_omp.cpp
@@ -27,14 +27,13 @@
   ----------------------------------------------------------------------*/
 
 #include "reaxc_multi_body_omp.h"
+#include <mpi.h>
+#include <cmath>
+#include "fix_omp.h"
 #include <cstring>
 #include "pair_reaxc_omp.h"
-#include "thr_data.h"
 #include "reaxc_defs.h"
-
-#include "reaxc_bond_orders_omp.h"
 #include "reaxc_list.h"
-#include "reaxc_vector.h"
 
 #if defined(_OPENMP)
 #include  <omp.h>
diff --git a/src/USER-OMP/reaxc_valence_angles_omp.cpp b/src/USER-OMP/reaxc_valence_angles_omp.cpp
index 7fbe87d6e5..104fadbbae 100644
--- a/src/USER-OMP/reaxc_valence_angles_omp.cpp
+++ b/src/USER-OMP/reaxc_valence_angles_omp.cpp
@@ -27,13 +27,15 @@
   ----------------------------------------------------------------------*/
 
 #include "reaxc_valence_angles_omp.h"
+#include <mpi.h>
+#include <cmath>
 #include "pair_reaxc_omp.h"
-#include "thr_data.h"
+#include "fix_omp.h"
+#include "error.h"
 
 #include "reaxc_defs.h"
 #include "reaxc_types.h"
 #include "reaxc_valence_angles.h"
-#include "reaxc_bond_orders_omp.h"
 #include "reaxc_list.h"
 #include "reaxc_vector.h"
 
diff --git a/src/USER-OMP/respa_omp.cpp b/src/USER-OMP/respa_omp.cpp
index 9c8555c66d..5add419253 100644
--- a/src/USER-OMP/respa_omp.cpp
+++ b/src/USER-OMP/respa_omp.cpp
@@ -15,13 +15,11 @@
    Contributing authors: Mark Stevens (SNL), Paul Crozier (SNL)
 ------------------------------------------------------------------------- */
 
-#include <cstdlib>
-#include <cstring>
 #include "respa_omp.h"
 #include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
 #include "atom.h"
+#include "domain.h"
 #include "force.h"
 #include "pair.h"
 #include "bond.h"
@@ -32,11 +30,8 @@
 #include "output.h"
 #include "update.h"
 #include "modify.h"
-#include "compute.h"
-#include "fix_respa.h"
-#include "timer.h"
-#include "memory.h"
 #include "error.h"
+#include "timer.h"
 
 #if defined(_OPENMP)
 #include <omp.h>
diff --git a/src/USER-OMP/thr_data.h b/src/USER-OMP/thr_data.h
index 3cea1b0018..edff17cad3 100644
--- a/src/USER-OMP/thr_data.h
+++ b/src/USER-OMP/thr_data.h
@@ -18,10 +18,6 @@
 #ifndef LMP_THR_DATA_H
 #define LMP_THR_DATA_H
 
-#if defined(_OPENMP)
-#include <omp.h>
-#endif
-
 #include "timer.h"
 
 namespace LAMMPS_NS {
@@ -35,7 +31,7 @@ class ThrData {
 
  public:
   ThrData(int tid, class Timer *t);
-  ~ThrData() { delete _timer; _timer = NULL; };
+  ~ThrData() { delete _timer; _timer = nullptr; };
 
   void check_tid(int);    // thread id consistency check
   int get_tid() const { return _tid; }; // our thread id.
@@ -140,7 +136,7 @@ class ThrData {
 
  // disabled default methods
  private:
-  ThrData() : _tid(-1), _timer(NULL) {};
+  ThrData() : _tid(-1), _timer(nullptr) {};
 };
 
 ////////////////////////////////////////////////////////////////////////
diff --git a/src/USER-OMP/thr_omp.cpp b/src/USER-OMP/thr_omp.cpp
index 22f751e6c0..51030358d3 100644
--- a/src/USER-OMP/thr_omp.cpp
+++ b/src/USER-OMP/thr_omp.cpp
@@ -22,7 +22,6 @@
 #include "comm.h"
 #include "error.h"
 #include "force.h"
-#include "memory.h"
 #include "modify.h"
 #include "neighbor.h"
 #include "timer.h"
@@ -34,7 +33,6 @@
 #include "angle.h"
 #include "dihedral.h"
 #include "improper.h"
-#include "kspace.h"
 #include "compute.h"
 
 #include "math_const.h"
diff --git a/src/USER-OMP/thr_omp.h b/src/USER-OMP/thr_omp.h
index 87d921290e..062d77bc0e 100644
--- a/src/USER-OMP/thr_omp.h
+++ b/src/USER-OMP/thr_omp.h
@@ -18,10 +18,13 @@
 #ifndef LMP_THR_OMP_H
 #define LMP_THR_OMP_H
 
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
 #include "pointers.h"
 #include "error.h"
-#include "fix_omp.h"
-#include "thr_data.h"
+#include "fix_omp.h"  // IWYU pragma: export
+#include "thr_data.h" // IWYU pragma: export
 
 namespace LAMMPS_NS {
 
@@ -31,8 +34,6 @@ class Bond;
 class Angle;
 class Dihedral;
 class Improper;
-class KSpace;
-class Fix;
 
 class ThrOMP {
 
diff --git a/src/USER-SMD/pair_smd_tlsph.cpp b/src/USER-SMD/pair_smd_tlsph.cpp
index 0dff905962..82b7c8ff9d 100644
--- a/src/USER-SMD/pair_smd_tlsph.cpp
+++ b/src/USER-SMD/pair_smd_tlsph.cpp
@@ -1776,9 +1776,8 @@ void PairTlsph::init_style() {
  optional granular history list
  ------------------------------------------------------------------------- */
 
-void PairTlsph::init_list(int id, NeighList *ptr) {
-        if (id == 0)
-                list = ptr;
+void PairTlsph::init_list(int id, class NeighList *ptr) {
+  if (id == 0) list = ptr;
 }
 
 /* ----------------------------------------------------------------------
@@ -1786,8 +1785,7 @@ void PairTlsph::init_list(int id, NeighList *ptr) {
  ------------------------------------------------------------------------- */
 
 double PairTlsph::memory_usage() {
-
-        return 118 * nmax * sizeof(double);
+  return 118.0 * nmax * sizeof(double);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/special.cpp b/src/special.cpp
index b64aa96e2b..3dd817bc7f 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -19,7 +19,7 @@
 #include "comm.h"
 #include "modify.h"
 #include "fix.h"
-#include "accelerator_kokkos.h"
+#include "accelerator_kokkos.h"  // IWYU pragma: export
 #include "atom_masks.h"
 #include "memory.h"
 

From 2f646150873b170cbbd4318bc937967effc0d195 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Jul 2019 22:31:16 -0400
Subject: [PATCH 475/760] more work on includes in USER-OMP

---
 src/USER-OMP/npair_full_bin_atomonly_omp.cpp         | 2 --
 src/USER-OMP/npair_full_bin_ghost_omp.cpp            | 1 -
 src/USER-OMP/npair_full_bin_omp.cpp                  | 2 --
 src/USER-OMP/npair_full_multi_omp.cpp                | 1 -
 src/USER-OMP/npair_full_nsq_ghost_omp.cpp            | 1 -
 src/USER-OMP/npair_full_nsq_omp.cpp                  | 1 -
 src/USER-OMP/npair_half_multi_newton_tri_omp.cpp     | 1 -
 src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp    | 1 -
 src/USER-OMP/npair_half_nsq_newtoff_omp.cpp          | 1 -
 src/USER-OMP/npair_half_nsq_newton_omp.cpp           | 1 -
 src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp    | 1 -
 src/USER-OMP/npair_half_respa_bin_newton_omp.cpp     | 1 -
 src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp | 1 -
 src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp    | 1 -
 src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp     | 1 -
 src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp     | 2 --
 src/USER-OMP/npair_half_size_bin_newton_omp.cpp      | 2 --
 src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp  | 1 -
 src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp     | 2 --
 src/USER-OMP/npair_half_size_nsq_newton_omp.cpp      | 2 --
 src/USER-OMP/npair_halffull_newtoff_omp.cpp          | 4 ----
 src/USER-OMP/npair_halffull_newton_omp.cpp           | 3 ---
 src/USER-OMP/pair_beck_omp.cpp                       | 4 ++--
 src/USER-OMP/pair_born_coul_wolf_omp.cpp             | 4 ++--
 src/USER-OMP/pair_born_omp.cpp                       | 4 ++--
 src/USER-OMP/pair_buck_omp.cpp                       | 4 ++--
 src/USER-OMP/pair_coul_cut_omp.cpp                   | 4 ++--
 src/USER-OMP/pair_coul_debye_omp.cpp                 | 4 ++--
 src/USER-OMP/pair_coul_dsf_omp.cpp                   | 5 ++---
 src/USER-OMP/pair_coul_wolf_omp.cpp                  | 4 ++--
 src/USER-OMP/pair_dpd_omp.cpp                        | 4 ++--
 31 files changed, 18 insertions(+), 52 deletions(-)

diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp
index 09c4f2d78d..3bda2e4c5a 100644
--- a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp
+++ b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp
@@ -18,10 +18,8 @@
 #include "atom_vec.h"
 #include "my_page.h"
 #include "error.h"
-#include "timer.h"
 
 using namespace LAMMPS_NS;
-using namespace NeighConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/USER-OMP/npair_full_bin_ghost_omp.cpp b/src/USER-OMP/npair_full_bin_ghost_omp.cpp
index d541381143..b0b0070df5 100644
--- a/src/USER-OMP/npair_full_bin_ghost_omp.cpp
+++ b/src/USER-OMP/npair_full_bin_ghost_omp.cpp
@@ -22,7 +22,6 @@
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace NeighConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/USER-OMP/npair_full_bin_omp.cpp b/src/USER-OMP/npair_full_bin_omp.cpp
index e1f75c06e2..d3e30b4932 100644
--- a/src/USER-OMP/npair_full_bin_omp.cpp
+++ b/src/USER-OMP/npair_full_bin_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_full_bin_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
@@ -23,7 +22,6 @@
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace NeighConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/USER-OMP/npair_full_multi_omp.cpp b/src/USER-OMP/npair_full_multi_omp.cpp
index 57b60f665b..707db2edcf 100644
--- a/src/USER-OMP/npair_full_multi_omp.cpp
+++ b/src/USER-OMP/npair_full_multi_omp.cpp
@@ -22,7 +22,6 @@
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace NeighConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp b/src/USER-OMP/npair_full_nsq_ghost_omp.cpp
index 242c4e300c..527df58fd6 100644
--- a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp
+++ b/src/USER-OMP/npair_full_nsq_ghost_omp.cpp
@@ -22,7 +22,6 @@
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace NeighConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/USER-OMP/npair_full_nsq_omp.cpp b/src/USER-OMP/npair_full_nsq_omp.cpp
index 08a034d5ab..2719f5dc2c 100644
--- a/src/USER-OMP/npair_full_nsq_omp.cpp
+++ b/src/USER-OMP/npair_full_nsq_omp.cpp
@@ -23,7 +23,6 @@
 #include "error.h"
 
 using namespace LAMMPS_NS;
-using namespace NeighConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp b/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp
index ce93e85485..8b78b311dd 100644
--- a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp
+++ b/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_half_multi_newton_tri_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp
index add4c44d9e..f0eb211425 100644
--- a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp
+++ b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_half_nsq_newtoff_ghost_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp
index 01da73cf1e..55b9f9e512 100644
--- a/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp
+++ b/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_half_nsq_newtoff_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_nsq_newton_omp.cpp
index 3815b1b85b..223da622e8 100644
--- a/src/USER-OMP/npair_half_nsq_newton_omp.cpp
+++ b/src/USER-OMP/npair_half_nsq_newton_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_half_nsq_newton_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp
index f094691b71..9bb4d277fe 100644
--- a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp
+++ b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_half_respa_bin_newtoff_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp
index de7ef5f7d5..9ed0ae482d 100644
--- a/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp
+++ b/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp
@@ -12,7 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_half_respa_bin_newton_omp.h"
-#include "neighbor.h"
 #include "npair_omp.h"
 #include "neigh_list.h"
 #include "atom.h"
diff --git a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp
index f20d101bc9..cd03684940 100644
--- a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp
+++ b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_half_respa_bin_newton_tri_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp
index 0f726cdd7f..b1e7467ec7 100644
--- a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp
+++ b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_half_respa_nsq_newtoff_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp
index 2783e1255e..c22965895d 100644
--- a/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp
+++ b/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_half_respa_nsq_newton_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp
index dff2a762d5..1b437482c4 100644
--- a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp
+++ b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp
@@ -11,10 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_half_size_bin_newtoff_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp
index 3053b81594..8e0581d4ce 100644
--- a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp
+++ b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp
@@ -11,10 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_half_size_bin_newton_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp
index b02bfa345e..38a2c0d61f 100644
--- a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp
+++ b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp
@@ -13,7 +13,6 @@
 
 #include "npair_half_size_bin_newton_tri_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp
index 717012b226..d1505e1b2e 100644
--- a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp
+++ b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp
@@ -11,10 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_half_size_nsq_newtoff_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp
index 5a55029d30..9027b0728d 100644
--- a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp
+++ b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp
@@ -11,10 +11,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "npair_half_size_nsq_newton_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.cpp b/src/USER-OMP/npair_halffull_newtoff_omp.cpp
index 6f90f82752..7d2fe4f109 100644
--- a/src/USER-OMP/npair_halffull_newtoff_omp.cpp
+++ b/src/USER-OMP/npair_halffull_newtoff_omp.cpp
@@ -13,12 +13,8 @@
 
 #include "npair_halffull_newtoff_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-#include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "timer.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/USER-OMP/npair_halffull_newton_omp.cpp b/src/USER-OMP/npair_halffull_newton_omp.cpp
index 6cf8ab8ac2..3fcc8c2e98 100644
--- a/src/USER-OMP/npair_halffull_newton_omp.cpp
+++ b/src/USER-OMP/npair_halffull_newton_omp.cpp
@@ -13,12 +13,9 @@
 
 #include "npair_halffull_newton_omp.h"
 #include "npair_omp.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "timer.h"
 #include "my_page.h"
 #include "error.h"
 
diff --git a/src/USER-OMP/pair_beck_omp.cpp b/src/USER-OMP/pair_beck_omp.cpp
index 90c3777932..8d0605fae9 100644
--- a/src/USER-OMP/pair_beck_omp.cpp
+++ b/src/USER-OMP/pair_beck_omp.cpp
@@ -12,14 +12,14 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_beck_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "math_special.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.cpp b/src/USER-OMP/pair_born_coul_wolf_omp.cpp
index 567eddc9cb..55da972c4e 100644
--- a/src/USER-OMP/pair_born_coul_wolf_omp.cpp
+++ b/src/USER-OMP/pair_born_coul_wolf_omp.cpp
@@ -12,14 +12,14 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_born_coul_wolf_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "math_const.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/pair_born_omp.cpp b/src/USER-OMP/pair_born_omp.cpp
index fce2013745..35ad4fcb48 100644
--- a/src/USER-OMP/pair_born_omp.cpp
+++ b/src/USER-OMP/pair_born_omp.cpp
@@ -12,13 +12,13 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_born_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/pair_buck_omp.cpp b/src/USER-OMP/pair_buck_omp.cpp
index cc7e81b9c5..8d5c80513a 100644
--- a/src/USER-OMP/pair_buck_omp.cpp
+++ b/src/USER-OMP/pair_buck_omp.cpp
@@ -12,13 +12,13 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_buck_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/pair_coul_cut_omp.cpp b/src/USER-OMP/pair_coul_cut_omp.cpp
index 056daf210a..267beeecbd 100644
--- a/src/USER-OMP/pair_coul_cut_omp.cpp
+++ b/src/USER-OMP/pair_coul_cut_omp.cpp
@@ -12,13 +12,13 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_coul_cut_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/pair_coul_debye_omp.cpp b/src/USER-OMP/pair_coul_debye_omp.cpp
index d202e314bf..4d3f92c495 100644
--- a/src/USER-OMP/pair_coul_debye_omp.cpp
+++ b/src/USER-OMP/pair_coul_debye_omp.cpp
@@ -12,13 +12,13 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_coul_debye_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/pair_coul_dsf_omp.cpp b/src/USER-OMP/pair_coul_dsf_omp.cpp
index 217fb844c3..bd7f5cfed2 100644
--- a/src/USER-OMP/pair_coul_dsf_omp.cpp
+++ b/src/USER-OMP/pair_coul_dsf_omp.cpp
@@ -12,14 +12,13 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_coul_dsf_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
-
+#include "timer.h"
 #include "suffix.h"
 #include "math_const.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/pair_coul_wolf_omp.cpp b/src/USER-OMP/pair_coul_wolf_omp.cpp
index 0913a2b188..92d5bd7b15 100644
--- a/src/USER-OMP/pair_coul_wolf_omp.cpp
+++ b/src/USER-OMP/pair_coul_wolf_omp.cpp
@@ -12,14 +12,14 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_coul_wolf_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "math_const.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-OMP/pair_dpd_omp.cpp b/src/USER-OMP/pair_dpd_omp.cpp
index 77db3d9183..b7f3a7f4d4 100644
--- a/src/USER-OMP/pair_dpd_omp.cpp
+++ b/src/USER-OMP/pair_dpd_omp.cpp
@@ -12,15 +12,15 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
 #include "pair_dpd_omp.h"
+#include <cmath>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "update.h"
 #include "random_mars.h"
+#include "timer.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;

From 08ed046a690ec57e1a045e95584a2dcac5f025a8 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 12 Jul 2019 11:29:14 -0600
Subject: [PATCH 476/760] Removed TEMPLATED_FIX_LANGEVIN ifdef

---
 src/fix_langevin.cpp | 11 -----------
 src/fix_langevin.h   |  8 +-------
 2 files changed, 1 insertion(+), 18 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 36ea47daf6..3f2ec20db0 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -304,7 +304,6 @@ void FixLangevin::post_force(int /*vflag*/)
   // this avoids testing them inside inner loop:
   // TSTYLEATOM, GJF, TALLY, BIAS, RMASS, ZERO
 
-#ifdef TEMPLATED_FIX_LANGEVIN
   if (tstyle == ATOM)
     if (gjfflag)
       if (tallyflag)
@@ -431,10 +430,6 @@ void FixLangevin::post_force(int /*vflag*/)
           else
             if (zeroflag) post_force_templated<0,0,0,0,0,1>();
             else          post_force_templated<0,0,0,0,0,0>();
-#else
-  post_force_untemplated(int(tstyle==ATOM), gjfflag, tallyflag,
-                         int(tbiasflag==BIAS), int(rmass!=NULL), zeroflag);
-#endif
 }
 
 /* ---------------------------------------------------------------------- */
@@ -448,15 +443,9 @@ void FixLangevin::post_force_respa(int vflag, int ilevel, int /*iloop*/)
    modify forces using one of the many Langevin styles
 ------------------------------------------------------------------------- */
 
-#ifdef TEMPLATED_FIX_LANGEVIN
 template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
            int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
 void FixLangevin::post_force_templated()
-#else
-void FixLangevin::post_force_untemplated
-  (int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
-   int Tp_BIAS, int Tp_RMASS, int Tp_ZERO)
-#endif
 {
   double gamma1,gamma2;
 
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 024e7a9539..4b5570ac2e 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -72,16 +72,10 @@ class FixLangevin : public Fix {
   class RanMars *random;
   int seed;
 
-  // comment next line to turn off templating
-#define TEMPLATED_FIX_LANGEVIN
-#ifdef TEMPLATED_FIX_LANGEVIN
   template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
              int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
   void post_force_templated();
-#else
-  void post_force_untemplated(int, int, int,
-                              int, int, int);
-#endif
+
   void omega_thermostat();
   void angmom_thermostat();
   void compute_target();

From a51479a62b7b3f827e0e537a40c6e6d7245237d3 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 12 Jul 2019 11:53:32 -0600
Subject: [PATCH 477/760] Fix bug in fix_setforce_kokkos

---
 src/KOKKOS/fix_setforce_kokkos.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp
index 5d15b88d76..634bc05ac3 100644
--- a/src/KOKKOS/fix_setforce_kokkos.cpp
+++ b/src/KOKKOS/fix_setforce_kokkos.cpp
@@ -47,6 +47,7 @@ FixSetForceKokkos<DeviceType>::FixSetForceKokkos(LAMMPS *lmp, int narg, char **a
 
   memory->destroy(sforce);
   memoryKK->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce");
+  d_sforce = k_sforce.view<DeviceType>();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -103,6 +104,7 @@ void FixSetForceKokkos<DeviceType>::post_force(int vflag)
     maxatom = atom->nmax;
     memoryKK->destroy_kokkos(k_sforce,sforce);
     memoryKK->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce");
+    d_sforce = k_sforce.view<DeviceType>();
   }
 
   foriginal[0] = foriginal[1] = foriginal[2] = 0.0;

From e832b5d50bae37c49f12f652cffb8b421e9dd372 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 12 Jul 2019 15:42:16 -0400
Subject: [PATCH 478/760] make clang++ happy when trying to compile the GPU
 library

---
 lib/gpu/lal_answer.cpp              | 4 ++--
 lib/gpu/lal_atom.cpp                | 4 ++--
 lib/gpu/lal_base_atomic.cpp         | 5 +++--
 lib/gpu/lal_base_charge.cpp         | 4 ++--
 lib/gpu/lal_base_dipole.cpp         | 4 ++--
 lib/gpu/lal_base_dpd.cpp            | 4 ++--
 lib/gpu/lal_base_ellipsoid.cpp      | 4 ++--
 lib/gpu/lal_base_three.cpp          | 4 ++--
 lib/gpu/lal_beck.cpp                | 3 ++-
 lib/gpu/lal_born.cpp                | 3 ++-
 lib/gpu/lal_born_coul_long.cpp      | 3 ++-
 lib/gpu/lal_born_coul_long_cs.cpp   | 3 ++-
 lib/gpu/lal_born_coul_wolf.cpp      | 3 ++-
 lib/gpu/lal_born_coul_wolf_cs.cpp   | 3 ++-
 lib/gpu/lal_buck.cpp                | 3 ++-
 lib/gpu/lal_buck_coul.cpp           | 3 ++-
 lib/gpu/lal_buck_coul_long.cpp      | 3 ++-
 lib/gpu/lal_charmm_long.cpp         | 3 ++-
 lib/gpu/lal_colloid.cpp             | 3 ++-
 lib/gpu/lal_coul.cpp                | 3 ++-
 lib/gpu/lal_coul_debye.cpp          | 3 ++-
 lib/gpu/lal_coul_dsf.cpp            | 3 ++-
 lib/gpu/lal_coul_long.cpp           | 3 ++-
 lib/gpu/lal_coul_long_cs.cpp        | 3 ++-
 lib/gpu/lal_device.cpp              | 5 +++--
 lib/gpu/lal_dipole_lj.cpp           | 3 ++-
 lib/gpu/lal_dipole_lj_sf.cpp        | 3 ++-
 lib/gpu/lal_dipole_long_lj.cpp      | 3 ++-
 lib/gpu/lal_dpd.cpp                 | 3 ++-
 lib/gpu/lal_eam.cpp                 | 3 ++-
 lib/gpu/lal_gauss.cpp               | 3 ++-
 lib/gpu/lal_gayberne.cpp            | 4 ++--
 lib/gpu/lal_lj.cpp                  | 3 ++-
 lib/gpu/lal_lj96.cpp                | 3 ++-
 lib/gpu/lal_lj_class2_long.cpp      | 4 ++--
 lib/gpu/lal_lj_coul.cpp             | 3 ++-
 lib/gpu/lal_lj_coul_debye.cpp       | 3 ++-
 lib/gpu/lal_lj_coul_long.cpp        | 3 ++-
 lib/gpu/lal_lj_coul_msm.cpp         | 3 ++-
 lib/gpu/lal_lj_cubic.cpp            | 3 ++-
 lib/gpu/lal_lj_dsf.cpp              | 3 ++-
 lib/gpu/lal_lj_expand.cpp           | 3 ++-
 lib/gpu/lal_lj_expand_coul_long.cpp | 3 ++-
 lib/gpu/lal_lj_gromacs.cpp          | 3 ++-
 lib/gpu/lal_lj_sdk.cpp              | 3 ++-
 lib/gpu/lal_lj_sdk_long.cpp         | 3 ++-
 lib/gpu/lal_mie.cpp                 | 3 ++-
 lib/gpu/lal_morse.cpp               | 4 ++--
 lib/gpu/lal_pppm.cpp                | 3 ++-
 lib/gpu/lal_re_squared.cpp          | 4 ++--
 lib/gpu/lal_soft.cpp                | 3 ++-
 lib/gpu/lal_sw.cpp                  | 4 ++--
 lib/gpu/lal_table.cpp               | 3 ++-
 lib/gpu/lal_tersoff.cpp             | 4 ++--
 lib/gpu/lal_tersoff_mod.cpp         | 4 ++--
 lib/gpu/lal_tersoff_zbl.cpp         | 4 ++--
 lib/gpu/lal_ufm.cpp                 | 3 ++-
 lib/gpu/lal_vashishta.cpp           | 4 ++--
 lib/gpu/lal_yukawa.cpp              | 3 ++-
 lib/gpu/lal_yukawa_colloid.cpp      | 3 ++-
 lib/gpu/lal_zbl.cpp                 | 3 ++-
 61 files changed, 124 insertions(+), 79 deletions(-)

diff --git a/lib/gpu/lal_answer.cpp b/lib/gpu/lal_answer.cpp
index bd8c7ef843..aa6d33d334 100644
--- a/lib/gpu/lal_answer.cpp
+++ b/lib/gpu/lal_answer.cpp
@@ -15,7 +15,7 @@
 
 #include "lal_answer.h"
 
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define AnswerT Answer<numtyp,acctyp>
 
 template <class numtyp, class acctyp>
@@ -311,4 +311,4 @@ void AnswerT::cq(const int cq_index) {
 }
 
 template class Answer<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_atom.cpp b/lib/gpu/lal_atom.cpp
index 222ba0525e..bc25c00d93 100644
--- a/lib/gpu/lal_atom.cpp
+++ b/lib/gpu/lal_atom.cpp
@@ -15,7 +15,7 @@
 
 #include "lal_atom.h"
 
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define AtomT Atom<numtyp,acctyp>
 
 template <class numtyp, class acctyp>
@@ -349,4 +349,4 @@ void AtomT::compile_kernels(UCL_Device &dev) {
 #endif
 
 template class Atom<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp
index da54f1dca3..4aadd3754c 100644
--- a/lib/gpu/lal_base_atomic.cpp
+++ b/lib/gpu/lal_base_atomic.cpp
@@ -14,7 +14,8 @@
  ***************************************************************************/
 
 #include "lal_base_atomic.h"
-using namespace LAMMPS_AL;
+
+namespace LAMMPS_AL {
 #define BaseAtomicT BaseAtomic<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> global_device;
@@ -285,4 +286,4 @@ void BaseAtomicT::compile_kernels(UCL_Device &dev, const void *pair_str,
 }
 
 template class BaseAtomic<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp
index a3ec710baa..760e759201 100644
--- a/lib/gpu/lal_base_charge.cpp
+++ b/lib/gpu/lal_base_charge.cpp
@@ -15,7 +15,7 @@
  ***************************************************************************/
 
 #include "lal_base_charge.h"
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define BaseChargeT BaseCharge<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> global_device;
@@ -302,4 +302,4 @@ void BaseChargeT::compile_kernels(UCL_Device &dev, const void *pair_str,
 }
 
 template class BaseCharge<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp
index 9fc7e1b235..56dcaf8e12 100644
--- a/lib/gpu/lal_base_dipole.cpp
+++ b/lib/gpu/lal_base_dipole.cpp
@@ -15,7 +15,7 @@
  ***************************************************************************/
 
 #include "lal_base_dipole.h"
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define BaseDipoleT BaseDipole<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> global_device;
@@ -311,4 +311,4 @@ void BaseDipoleT::compile_kernels(UCL_Device &dev, const void *pair_str,
 }
 
 template class BaseDipole<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp
index eb5c2088a6..66c8cf09e9 100644
--- a/lib/gpu/lal_base_dpd.cpp
+++ b/lib/gpu/lal_base_dpd.cpp
@@ -15,7 +15,7 @@
  ***************************************************************************/
 
 #include "lal_base_dpd.h"
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define BaseDPDT BaseDPD<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> global_device;
@@ -308,4 +308,4 @@ void BaseDPDT::compile_kernels(UCL_Device &dev, const void *pair_str,
 }
 
 template class BaseDPD<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp
index eea5344e33..b8d0b7a666 100644
--- a/lib/gpu/lal_base_ellipsoid.cpp
+++ b/lib/gpu/lal_base_ellipsoid.cpp
@@ -15,7 +15,7 @@
 
 #include "lal_base_ellipsoid.h"
 #include <cstdlib>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 
 #if defined(USE_OPENCL)
 #include "ellipsoid_nbor_cl.h"
@@ -488,4 +488,4 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev,
 }
 
 template class BaseEllipsoid<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp
index 0510b84d92..dc5678dd24 100644
--- a/lib/gpu/lal_base_three.cpp
+++ b/lib/gpu/lal_base_three.cpp
@@ -14,7 +14,7 @@
  ***************************************************************************/
 
 #include "lal_base_three.h"
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define BaseThreeT BaseThree<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> global_device;
@@ -397,4 +397,4 @@ void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str,
 }
 
 template class BaseThree<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_beck.cpp b/lib/gpu/lal_beck.cpp
index 165a02b71a..be1722c32c 100644
--- a/lib/gpu/lal_beck.cpp
+++ b/lib/gpu/lal_beck.cpp
@@ -23,7 +23,7 @@ const char *beck=0;
 
 #include "lal_beck.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define BeckT Beck<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -150,3 +150,4 @@ void BeckT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class Beck<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_born.cpp b/lib/gpu/lal_born.cpp
index 7c1ed944d3..4a6b789687 100644
--- a/lib/gpu/lal_born.cpp
+++ b/lib/gpu/lal_born.cpp
@@ -23,7 +23,7 @@ const char *born=0;
 
 #include "lal_born.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define BornT Born<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -179,3 +179,4 @@ void BornT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class Born<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_born_coul_long.cpp b/lib/gpu/lal_born_coul_long.cpp
index 116d44d58f..1b147395f6 100644
--- a/lib/gpu/lal_born_coul_long.cpp
+++ b/lib/gpu/lal_born_coul_long.cpp
@@ -23,7 +23,7 @@ const char *born_coul_long=0;
 
 #include "lal_born_coul_long.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define BornCoulLongT BornCoulLong<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -173,3 +173,4 @@ void BornCoulLongT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class BornCoulLong<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_born_coul_long_cs.cpp b/lib/gpu/lal_born_coul_long_cs.cpp
index e7fb946f14..24de1e3a06 100644
--- a/lib/gpu/lal_born_coul_long_cs.cpp
+++ b/lib/gpu/lal_born_coul_long_cs.cpp
@@ -23,7 +23,7 @@ const char *born_coul_long_cs=0;
 
 #include "lal_born_coul_long_cs.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define BornCoulLongCST BornCoulLongCS<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -93,3 +93,4 @@ int BornCoulLongCST::init(const int ntypes, double **host_cutsq, double **host_r
 }
 
 template class BornCoulLongCS<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_born_coul_wolf.cpp b/lib/gpu/lal_born_coul_wolf.cpp
index c44b841463..1624dd9d50 100644
--- a/lib/gpu/lal_born_coul_wolf.cpp
+++ b/lib/gpu/lal_born_coul_wolf.cpp
@@ -23,7 +23,7 @@ const char *born_coul_wolf=0;
 
 #include "lal_born_coul_wolf.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define BornCoulWolfT BornCoulWolf<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -174,3 +174,4 @@ void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class BornCoulWolf<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_born_coul_wolf_cs.cpp b/lib/gpu/lal_born_coul_wolf_cs.cpp
index bdb1c31e55..8deceeb1f4 100644
--- a/lib/gpu/lal_born_coul_wolf_cs.cpp
+++ b/lib/gpu/lal_born_coul_wolf_cs.cpp
@@ -23,7 +23,7 @@ const char *born_coul_wolf_cs=0;
 
 #include "lal_born_coul_wolf_cs.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define BornCoulWolfCST BornCoulWolfCS<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -95,3 +95,4 @@ int BornCoulWolfCST::init(const int ntypes, double **host_cutsq, double **host_r
 }
 
 template class BornCoulWolfCS<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_buck.cpp b/lib/gpu/lal_buck.cpp
index 0da4068d51..5a335a1e51 100644
--- a/lib/gpu/lal_buck.cpp
+++ b/lib/gpu/lal_buck.cpp
@@ -23,7 +23,7 @@ const char *buck=0;
 
 #include "lal_buck.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define BuckT Buck<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -168,3 +168,4 @@ void BuckT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class Buck<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_buck_coul.cpp b/lib/gpu/lal_buck_coul.cpp
index e4f829fc5c..25607eae17 100644
--- a/lib/gpu/lal_buck_coul.cpp
+++ b/lib/gpu/lal_buck_coul.cpp
@@ -23,7 +23,7 @@ const char *buck_coul=0;
 
 #include "lal_buck_coul.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define BuckCoulT BuckCoul<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -161,3 +161,4 @@ void BuckCoulT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class BuckCoul<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_buck_coul_long.cpp b/lib/gpu/lal_buck_coul_long.cpp
index 81faada116..1c0288c2d8 100644
--- a/lib/gpu/lal_buck_coul_long.cpp
+++ b/lib/gpu/lal_buck_coul_long.cpp
@@ -23,7 +23,7 @@ const char *buck_coul_long=0;
 
 #include "lal_buck_coul_long.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define BuckCoulLongT BuckCoulLong<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -166,3 +166,4 @@ void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class BuckCoulLong<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_charmm_long.cpp b/lib/gpu/lal_charmm_long.cpp
index 9cd032b3c6..a78996a7d5 100644
--- a/lib/gpu/lal_charmm_long.cpp
+++ b/lib/gpu/lal_charmm_long.cpp
@@ -23,7 +23,7 @@ const char *charmm_long=0;
 
 #include "lal_charmm_long.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define CHARMMLongT CHARMMLong<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -174,3 +174,4 @@ void CHARMMLongT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class CHARMMLong<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_colloid.cpp b/lib/gpu/lal_colloid.cpp
index fb2b643e5e..c441d50968 100644
--- a/lib/gpu/lal_colloid.cpp
+++ b/lib/gpu/lal_colloid.cpp
@@ -23,7 +23,7 @@ const char *colloid=0;
 
 #include "lal_colloid.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define ColloidT Colloid<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -179,3 +179,4 @@ void ColloidT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class Colloid<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_coul.cpp b/lib/gpu/lal_coul.cpp
index a06a29e610..3e29215c91 100644
--- a/lib/gpu/lal_coul.cpp
+++ b/lib/gpu/lal_coul.cpp
@@ -23,7 +23,7 @@ const char *coul=0;
 
 #include "lal_coul.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define CoulT Coul<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -164,3 +164,4 @@ void CoulT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class Coul<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_coul_debye.cpp b/lib/gpu/lal_coul_debye.cpp
index 9098aeacb1..08ceb99300 100644
--- a/lib/gpu/lal_coul_debye.cpp
+++ b/lib/gpu/lal_coul_debye.cpp
@@ -23,7 +23,7 @@ const char *coul_debye=0;
 
 #include "lal_coul_debye.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define CoulDebyeT CoulDebye<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -165,3 +165,4 @@ void CoulDebyeT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class CoulDebye<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_coul_dsf.cpp b/lib/gpu/lal_coul_dsf.cpp
index 32c4342fbe..fe1fbfede7 100644
--- a/lib/gpu/lal_coul_dsf.cpp
+++ b/lib/gpu/lal_coul_dsf.cpp
@@ -23,7 +23,7 @@ const char *coul_dsf=0;
 
 #include "lal_coul_dsf.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define CoulDSFT CoulDSF<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -151,3 +151,4 @@ void CoulDSFT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class CoulDSF<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_coul_long.cpp b/lib/gpu/lal_coul_long.cpp
index b4c6a44d2f..02097a2c61 100644
--- a/lib/gpu/lal_coul_long.cpp
+++ b/lib/gpu/lal_coul_long.cpp
@@ -23,7 +23,7 @@ const char *coul_long=0;
 
 #include "lal_coul_long.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define CoulLongT CoulLong<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> pair_gpu_device;
@@ -156,3 +156,4 @@ void CoulLongT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class CoulLong<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_coul_long_cs.cpp b/lib/gpu/lal_coul_long_cs.cpp
index 7afa0ae5d2..32b5691610 100644
--- a/lib/gpu/lal_coul_long_cs.cpp
+++ b/lib/gpu/lal_coul_long_cs.cpp
@@ -23,7 +23,7 @@ const char *coul_long_cs=0;
 
 #include "lal_coul_long_cs.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define CoulLongCST CoulLongCS<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> pair_gpu_device;
@@ -76,3 +76,4 @@ int CoulLongCST::init(const int ntypes, double **host_scale,
 }
 
 template class CoulLongCS<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp
index 9410cc5250..5bd306ea5b 100644
--- a/lib/gpu/lal_device.cpp
+++ b/lib/gpu/lal_device.cpp
@@ -30,7 +30,7 @@ const char *device=0;
 #include "device_cubin.h"
 #endif
 
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define DeviceT Device<numtyp, acctyp>
 
 template <class numtyp, class acctyp>
@@ -762,7 +762,9 @@ double DeviceT::host_memory_usage() const {
 
 template class Device<PRECISION,ACC_PRECISION>;
 Device<PRECISION,ACC_PRECISION> global_device;
+}
 
+using namespace LAMMPS_AL;
 int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
                     const int last_gpu, const int gpu_mode,
                     const double particle_split, const int nthreads,
@@ -781,4 +783,3 @@ double lmp_gpu_forces(double **f, double **tor, double *eatom,
                       double **vatom, double *virial, double &ecoul) {
   return global_device.fix_gpu(f,tor,eatom,vatom,virial,ecoul);
 }
-
diff --git a/lib/gpu/lal_dipole_lj.cpp b/lib/gpu/lal_dipole_lj.cpp
index c97b76c820..b0929e2ffb 100644
--- a/lib/gpu/lal_dipole_lj.cpp
+++ b/lib/gpu/lal_dipole_lj.cpp
@@ -23,7 +23,7 @@ const char *dipole_lj=0;
 
 #include "lal_dipole_lj.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define DipoleLJT DipoleLJ<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -168,3 +168,4 @@ void DipoleLJT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class DipoleLJ<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_dipole_lj_sf.cpp b/lib/gpu/lal_dipole_lj_sf.cpp
index a33f38084f..dcf95bb126 100644
--- a/lib/gpu/lal_dipole_lj_sf.cpp
+++ b/lib/gpu/lal_dipole_lj_sf.cpp
@@ -23,7 +23,7 @@ const char *dipole_lj_sf=0;
 
 #include "lal_dipole_lj_sf.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define DipoleLJSFT DipoleLJSF<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -168,3 +168,4 @@ void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class DipoleLJSF<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_dipole_long_lj.cpp b/lib/gpu/lal_dipole_long_lj.cpp
index 251e1def92..9648e9b15e 100644
--- a/lib/gpu/lal_dipole_long_lj.cpp
+++ b/lib/gpu/lal_dipole_long_lj.cpp
@@ -23,7 +23,7 @@ const char *dipole_long_lj=0;
 
 #include "lal_dipole_long_lj.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define DipoleLongLJT DipoleLongLJ<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -171,3 +171,4 @@ void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class DipoleLongLJ<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_dpd.cpp b/lib/gpu/lal_dpd.cpp
index 4f6f2d641f..c5cbc7eb53 100644
--- a/lib/gpu/lal_dpd.cpp
+++ b/lib/gpu/lal_dpd.cpp
@@ -23,7 +23,7 @@ const char *dpd=0;
 
 #include "lal_dpd.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define DPDT DPD<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -168,3 +168,4 @@ void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma,
 }
 
 template class DPD<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_eam.cpp b/lib/gpu/lal_eam.cpp
index b83972f4db..8c81353f36 100644
--- a/lib/gpu/lal_eam.cpp
+++ b/lib/gpu/lal_eam.cpp
@@ -23,7 +23,7 @@ const char *eam=0;
 
 #include "lal_eam.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define EAMT EAM<numtyp, acctyp>
 
 
@@ -531,3 +531,4 @@ void EAMT::loop2(const bool _eflag, const bool _vflag) {
 }
 
 template class EAM<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_gauss.cpp b/lib/gpu/lal_gauss.cpp
index 1ef215d7ff..2f965758eb 100644
--- a/lib/gpu/lal_gauss.cpp
+++ b/lib/gpu/lal_gauss.cpp
@@ -23,7 +23,7 @@ const char *gauss=0;
 
 #include "lal_gauss.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define GaussT Gauss<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -159,3 +159,4 @@ void GaussT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class Gauss<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_gayberne.cpp b/lib/gpu/lal_gayberne.cpp
index ba15af672e..f17fc50f5f 100644
--- a/lib/gpu/lal_gayberne.cpp
+++ b/lib/gpu/lal_gayberne.cpp
@@ -26,7 +26,7 @@ const char *gayberne_lj=0;
 
 #include "lal_gayberne.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 
 #define GayBerneT GayBerne<numtyp, acctyp>
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -315,4 +315,4 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class GayBerne<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_lj.cpp b/lib/gpu/lal_lj.cpp
index 978b33e5d7..5bd015e364 100644
--- a/lib/gpu/lal_lj.cpp
+++ b/lib/gpu/lal_lj.cpp
@@ -23,7 +23,7 @@ const char *lj=0;
 
 #include "lal_lj.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define LJT LJ<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -168,3 +168,4 @@ void LJT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class LJ<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_lj96.cpp b/lib/gpu/lal_lj96.cpp
index 191f211ae4..6f74cd0f19 100644
--- a/lib/gpu/lal_lj96.cpp
+++ b/lib/gpu/lal_lj96.cpp
@@ -23,7 +23,7 @@ const char *lj96=0;
 
 #include "lal_lj96.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define LJ96T LJ96<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -152,3 +152,4 @@ void LJ96T::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class LJ96<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_lj_class2_long.cpp b/lib/gpu/lal_lj_class2_long.cpp
index 497e5989ad..24b07212ed 100644
--- a/lib/gpu/lal_lj_class2_long.cpp
+++ b/lib/gpu/lal_lj_class2_long.cpp
@@ -23,7 +23,7 @@ const char *lj_class2_long=0;
 
 #include "lal_lj_class2_long.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 
 #define LJClass2LongT LJClass2Long<numtyp, acctyp>
 
@@ -164,4 +164,4 @@ void LJClass2LongT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class LJClass2Long<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_lj_coul.cpp b/lib/gpu/lal_lj_coul.cpp
index a8255318bd..59ce9c5e61 100644
--- a/lib/gpu/lal_lj_coul.cpp
+++ b/lib/gpu/lal_lj_coul.cpp
@@ -23,7 +23,7 @@ const char *lj_coul=0;
 
 #include "lal_lj_coul.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define LJCoulT LJCoul<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -164,3 +164,4 @@ void LJCoulT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class LJCoul<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_lj_coul_debye.cpp b/lib/gpu/lal_lj_coul_debye.cpp
index 92167f314f..556a0a5cd3 100644
--- a/lib/gpu/lal_lj_coul_debye.cpp
+++ b/lib/gpu/lal_lj_coul_debye.cpp
@@ -23,7 +23,7 @@ const char *lj_coul_debye=0;
 
 #include "lal_lj_coul_debye.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define LJCoulDebyeT LJCoulDebye<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -166,3 +166,4 @@ void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class LJCoulDebye<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_lj_coul_long.cpp b/lib/gpu/lal_lj_coul_long.cpp
index 29d648bed2..66897a4aa7 100644
--- a/lib/gpu/lal_lj_coul_long.cpp
+++ b/lib/gpu/lal_lj_coul_long.cpp
@@ -23,7 +23,7 @@ const char *lj_coul_long=0;
 
 #include "lal_lj_coul_long.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define LJCoulLongT LJCoulLong<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -181,3 +181,4 @@ void LJCoulLongT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class LJCoulLong<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_lj_coul_msm.cpp b/lib/gpu/lal_lj_coul_msm.cpp
index 1358de9ee1..9a17d068ec 100644
--- a/lib/gpu/lal_lj_coul_msm.cpp
+++ b/lib/gpu/lal_lj_coul_msm.cpp
@@ -23,7 +23,7 @@ const char *lj_coul_msm=0;
 
 #include "lal_lj_coul_msm.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define LJCoulMSMT LJCoulMSM<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -198,3 +198,4 @@ void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class LJCoulMSM<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_lj_cubic.cpp b/lib/gpu/lal_lj_cubic.cpp
index 21ea22845c..f8200ec037 100644
--- a/lib/gpu/lal_lj_cubic.cpp
+++ b/lib/gpu/lal_lj_cubic.cpp
@@ -23,7 +23,7 @@ const char *lj_cubic=0;
 
 #include "lal_lj_cubic.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define LJCubicT LJCubic<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -157,3 +157,4 @@ void LJCubicT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class LJCubic<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_lj_dsf.cpp b/lib/gpu/lal_lj_dsf.cpp
index 1efac3e821..b888f33f00 100644
--- a/lib/gpu/lal_lj_dsf.cpp
+++ b/lib/gpu/lal_lj_dsf.cpp
@@ -23,7 +23,7 @@ const char *lj_dsf=0;
 
 #include "lal_lj_dsf.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define LJDSFT LJDSF<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -166,3 +166,4 @@ void LJDSFT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class LJDSF<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_lj_expand.cpp b/lib/gpu/lal_lj_expand.cpp
index 34a4d71c0b..1c58cecfae 100644
--- a/lib/gpu/lal_lj_expand.cpp
+++ b/lib/gpu/lal_lj_expand.cpp
@@ -23,7 +23,7 @@ const char *lj_expand=0;
 
 #include "lal_lj_expand.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define LJExpandT LJExpand<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -171,3 +171,4 @@ void LJExpandT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class LJExpand<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_lj_expand_coul_long.cpp b/lib/gpu/lal_lj_expand_coul_long.cpp
index 32a4f8120e..3e5e00ef6a 100644
--- a/lib/gpu/lal_lj_expand_coul_long.cpp
+++ b/lib/gpu/lal_lj_expand_coul_long.cpp
@@ -23,7 +23,7 @@ const char *lj_expand_coul_long=0;
 
 #include "lal_lj_expand_coul_long.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define LJExpandCoulLongT LJExpandCoulLong<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -181,3 +181,4 @@ void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class LJExpandCoulLong<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_lj_gromacs.cpp b/lib/gpu/lal_lj_gromacs.cpp
index 75f5a41917..0563151ddd 100644
--- a/lib/gpu/lal_lj_gromacs.cpp
+++ b/lib/gpu/lal_lj_gromacs.cpp
@@ -23,7 +23,7 @@ const char *lj_gromacs=0;
 
 #include "lal_lj_gromacs.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define LJGROMACST LJGROMACS<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -162,3 +162,4 @@ void LJGROMACST::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class LJGROMACS<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_lj_sdk.cpp b/lib/gpu/lal_lj_sdk.cpp
index 618555e38a..c6a282576c 100644
--- a/lib/gpu/lal_lj_sdk.cpp
+++ b/lib/gpu/lal_lj_sdk.cpp
@@ -23,7 +23,7 @@ const char *lj_sdk=0;
 
 #include "lal_lj_sdk.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define CGCMMT CGCMM<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -152,3 +152,4 @@ void CGCMMT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class CGCMM<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_lj_sdk_long.cpp b/lib/gpu/lal_lj_sdk_long.cpp
index 46caf6bd36..74dbfc40e3 100644
--- a/lib/gpu/lal_lj_sdk_long.cpp
+++ b/lib/gpu/lal_lj_sdk_long.cpp
@@ -23,7 +23,7 @@ const char *lj_sdk_long=0;
 
 #include "lal_lj_sdk_long.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define CGCMMLongT CGCMMLong<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -164,3 +164,4 @@ void CGCMMLongT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class CGCMMLong<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_mie.cpp b/lib/gpu/lal_mie.cpp
index 1510275047..394d1f8a2f 100644
--- a/lib/gpu/lal_mie.cpp
+++ b/lib/gpu/lal_mie.cpp
@@ -23,7 +23,7 @@ const char *mie=0;
 
 #include "lal_mie.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define MieT Mie<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -150,3 +150,4 @@ void MieT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class Mie<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_morse.cpp b/lib/gpu/lal_morse.cpp
index cbdf928863..09da65d252 100644
--- a/lib/gpu/lal_morse.cpp
+++ b/lib/gpu/lal_morse.cpp
@@ -23,7 +23,7 @@ const char *morse=0;
 
 #include "lal_morse.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define MorseT Morse<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -150,4 +150,4 @@ void MorseT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class Morse<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_pppm.cpp b/lib/gpu/lal_pppm.cpp
index fefa1172ab..8b5012f312 100644
--- a/lib/gpu/lal_pppm.cpp
+++ b/lib/gpu/lal_pppm.cpp
@@ -25,7 +25,7 @@ const char *pppm_d=0;
 #include "lal_pppm.h"
 #include <cassert>
 
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define PPPMT PPPM<numtyp, acctyp, grdtyp, grdtyp4>
 
 extern Device<PRECISION,ACC_PRECISION> global_device;
@@ -402,3 +402,4 @@ void PPPMT::compile_kernels(UCL_Device &dev) {
 
 template class PPPM<PRECISION,ACC_PRECISION,float,_lgpu_float4>;
 template class PPPM<PRECISION,ACC_PRECISION,double,_lgpu_double4>;
+}
diff --git a/lib/gpu/lal_re_squared.cpp b/lib/gpu/lal_re_squared.cpp
index 9513f5a633..81dc3b13a4 100644
--- a/lib/gpu/lal_re_squared.cpp
+++ b/lib/gpu/lal_re_squared.cpp
@@ -26,7 +26,7 @@ const char *re_squared_lj=0;
 
 #include "lal_re_squared.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 
 #define RESquaredT RESquared<numtyp, acctyp>
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -315,4 +315,4 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class RESquared<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_soft.cpp b/lib/gpu/lal_soft.cpp
index 727b112ea5..8e944fa0a5 100644
--- a/lib/gpu/lal_soft.cpp
+++ b/lib/gpu/lal_soft.cpp
@@ -23,7 +23,7 @@ const char *soft=0;
 
 #include "lal_soft.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define SoftT Soft<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -158,3 +158,4 @@ void SoftT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class Soft<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_sw.cpp b/lib/gpu/lal_sw.cpp
index 46b6382a60..5c7bd45c76 100644
--- a/lib/gpu/lal_sw.cpp
+++ b/lib/gpu/lal_sw.cpp
@@ -23,7 +23,7 @@ const char *sw=0;
 
 #include "lal_sw.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define SWT SW<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -262,4 +262,4 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) {
 }
 
 template class SW<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_table.cpp b/lib/gpu/lal_table.cpp
index 0de59c84b2..d07b2716e4 100644
--- a/lib/gpu/lal_table.cpp
+++ b/lib/gpu/lal_table.cpp
@@ -23,7 +23,7 @@ const char *table=0;
 
 #include "lal_table.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define TableT Table<numtyp, acctyp>
 
 #define LOOKUP 0
@@ -337,3 +337,4 @@ void TableT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class Table<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp
index ef55b98a2d..27143acb0c 100644
--- a/lib/gpu/lal_tersoff.cpp
+++ b/lib/gpu/lal_tersoff.cpp
@@ -23,7 +23,7 @@ const char *tersoff=0;
 
 #include "lal_tersoff.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define TersoffT Tersoff<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -329,4 +329,4 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) {
 }
 
 template class Tersoff<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp
index 3cbb488cab..182859bdd4 100644
--- a/lib/gpu/lal_tersoff_mod.cpp
+++ b/lib/gpu/lal_tersoff_mod.cpp
@@ -23,7 +23,7 @@ const char *tersoff_mod=0;
 
 #include "lal_tersoff_mod.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define TersoffMT TersoffMod<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -329,4 +329,4 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) {
 }
 
 template class TersoffMod<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp
index ebf67285ed..92db59679e 100644
--- a/lib/gpu/lal_tersoff_zbl.cpp
+++ b/lib/gpu/lal_tersoff_zbl.cpp
@@ -23,7 +23,7 @@ const char *tersoff_zbl=0;
 
 #include "lal_tersoff_zbl.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define TersoffZT TersoffZBL<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -355,4 +355,4 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) {
 }
 
 template class TersoffZBL<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_ufm.cpp b/lib/gpu/lal_ufm.cpp
index c7aa2cca39..9b7d42dec9 100644
--- a/lib/gpu/lal_ufm.cpp
+++ b/lib/gpu/lal_ufm.cpp
@@ -25,7 +25,7 @@ const char *ufm=0;
 
 #include "lal_ufm.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define UFMT UFM<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -170,3 +170,4 @@ void UFMT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class UFM<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp
index 5a01a9bd46..350ae8e8fd 100644
--- a/lib/gpu/lal_vashishta.cpp
+++ b/lib/gpu/lal_vashishta.cpp
@@ -23,7 +23,7 @@ const char *vashishta=0;
 
 #include "lal_vashishta.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define VashishtaT Vashishta<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -295,4 +295,4 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) {
 }
 
 template class Vashishta<PRECISION,ACC_PRECISION>;
-
+}
diff --git a/lib/gpu/lal_yukawa.cpp b/lib/gpu/lal_yukawa.cpp
index a316d195ac..453139e537 100644
--- a/lib/gpu/lal_yukawa.cpp
+++ b/lib/gpu/lal_yukawa.cpp
@@ -23,7 +23,7 @@ const char *yukawa=0;
 
 #include "lal_yukawa.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define YukawaT Yukawa<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -147,3 +147,4 @@ void YukawaT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class Yukawa<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_yukawa_colloid.cpp b/lib/gpu/lal_yukawa_colloid.cpp
index af29938a68..e71e962ffd 100644
--- a/lib/gpu/lal_yukawa_colloid.cpp
+++ b/lib/gpu/lal_yukawa_colloid.cpp
@@ -23,7 +23,7 @@ const char *yukawa_colloid=0;
 
 #include "lal_yukawa_colloid.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define YukawaColloidT YukawaColloid<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -289,3 +289,4 @@ void YukawaColloidT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class YukawaColloid<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_zbl.cpp b/lib/gpu/lal_zbl.cpp
index 77e55a62f9..2bf3369174 100644
--- a/lib/gpu/lal_zbl.cpp
+++ b/lib/gpu/lal_zbl.cpp
@@ -23,7 +23,7 @@ const char *zbl=0;
 
 #include "lal_zbl.h"
 #include <cassert>
-using namespace LAMMPS_AL;
+namespace LAMMPS_AL {
 #define ZBLT ZBL<numtyp, acctyp>
 
 extern Device<PRECISION,ACC_PRECISION> device;
@@ -157,3 +157,4 @@ void ZBLT::loop(const bool _eflag, const bool _vflag) {
 }
 
 template class ZBL<PRECISION,ACC_PRECISION>;
+}

From a1f0c0079de6d0c7d94fc63f6d9cd76e70b5ce2b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 12 Jul 2019 15:40:24 -0400
Subject: [PATCH 479/760] some cleanup for missed steps in previous change sets

---
 src/KSPACE/pppm.h                       |  5 +----
 src/KSPACE/pppm_disp.h                  |  5 +----
 src/MPIIO/dump_xyz_mpiio.cpp            |  1 -
 src/USER-AWPMD/atom_vec_wavepacket.cpp  |  1 -
 src/USER-AWPMD/fix_nve_awpmd.cpp        |  7 +++----
 src/USER-AWPMD/fix_nve_awpmd.h          |  3 +--
 src/USER-AWPMD/pair_awpmd_cut.cpp       |  8 ++++++--
 src/USER-BOCS/compute_pressure_bocs.cpp |  1 +
 src/USER-CGSDK/pair_lj_sdk.cpp          |  2 --
 src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp |  1 -
 src/USER-DPD/fix_shardlow.cpp           |  3 ++-
 src/USER-OMP/pair_reaxc_omp.cpp         | 11 ++++-------
 src/accelerator_kokkos.h                | 16 ++++++++--------
 src/finish.cpp                          |  4 ++--
 14 files changed, 29 insertions(+), 39 deletions(-)

diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h
index 1ce1a0d666..b84dfe26c4 100644
--- a/src/KSPACE/pppm.h
+++ b/src/KSPACE/pppm.h
@@ -20,8 +20,7 @@ KSpaceStyle(pppm,PPPM)
 #ifndef LMP_PPPM_H
 #define LMP_PPPM_H
 
-#include "lmptype.h"
-#include <mpi.h>
+#include "kspace.h"
 
 #ifdef FFT_SINGLE
 typedef float FFT_SCALAR;
@@ -31,8 +30,6 @@ typedef double FFT_SCALAR;
 #define MPI_FFT_SCALAR MPI_DOUBLE
 #endif
 
-#include "kspace.h"
-
 namespace LAMMPS_NS {
 
 class PPPM : public KSpace {
diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h
index ccbeb60f3c..8582e98acd 100644
--- a/src/KSPACE/pppm_disp.h
+++ b/src/KSPACE/pppm_disp.h
@@ -20,8 +20,7 @@ KSpaceStyle(pppm/disp,PPPMDisp)
 #ifndef LMP_PPPM_DISP_H
 #define LMP_PPPM_DISP_H
 
-#include "lmptype.h"
-#include <mpi.h>
+#include "kspace.h"
 
 #ifdef FFT_SINGLE
 typedef float FFT_SCALAR;
@@ -31,8 +30,6 @@ typedef double FFT_SCALAR;
 #define MPI_FFT_SCALAR MPI_DOUBLE
 #endif
 
-#include "kspace.h"
-
 namespace LAMMPS_NS {
 
 
diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp
index ee0532399a..f5caab3a9c 100644
--- a/src/MPIIO/dump_xyz_mpiio.cpp
+++ b/src/MPIIO/dump_xyz_mpiio.cpp
@@ -21,7 +21,6 @@
 #include <cstring>
 #include "domain.h"
 #include "update.h"
-#include "modify.h"
 #include "compute.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp
index 3dc624e4b8..bce334a7b3 100644
--- a/src/USER-AWPMD/atom_vec_wavepacket.cpp
+++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp
@@ -16,7 +16,6 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_wavepacket.h"
-#include <cmath>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
diff --git a/src/USER-AWPMD/fix_nve_awpmd.cpp b/src/USER-AWPMD/fix_nve_awpmd.cpp
index 57ad17f3e6..a147a11081 100644
--- a/src/USER-AWPMD/fix_nve_awpmd.cpp
+++ b/src/USER-AWPMD/fix_nve_awpmd.cpp
@@ -16,14 +16,13 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nve_awpmd.h"
-#include <cmath>
-#include <cstdio>
-#include <cstring>
+#include "pair_awpmd_cut.h"
 #include "atom.h"
 #include "force.h"
 #include "update.h"
 #include "respa.h"
 #include "error.h"
+#include "utils.h"
 
 #include "TCP/wpmd_split.h"
 
@@ -62,7 +61,7 @@ void FixNVEAwpmd::init()
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     step_respa = ((Respa *) update->integrate)->step;
 
   awpmd_pair=(PairAWPMDCut *)force->pair;
diff --git a/src/USER-AWPMD/fix_nve_awpmd.h b/src/USER-AWPMD/fix_nve_awpmd.h
index 140d234308..832f5821a3 100644
--- a/src/USER-AWPMD/fix_nve_awpmd.h
+++ b/src/USER-AWPMD/fix_nve_awpmd.h
@@ -25,7 +25,6 @@ FixStyle(nve/awpmd,FixNVEAwpmd)
 #define LMP_FIX_NVE_awpmd_H
 
 #include "fix.h"
-#include "pair_awpmd_cut.h"
 
 namespace LAMMPS_NS {
 
@@ -45,7 +44,7 @@ class FixNVEAwpmd : public Fix {
   double *step_respa;
   int mass_require;
 
-  PairAWPMDCut *awpmd_pair;
+  class PairAWPMDCut *awpmd_pair;
 };
 
 }
diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp
index ae2fbc59fa..75ebb0e251 100644
--- a/src/USER-AWPMD/pair_awpmd_cut.cpp
+++ b/src/USER-AWPMD/pair_awpmd_cut.cpp
@@ -16,10 +16,11 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_awpmd_cut.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
+#include <map>
+#include <utility>
 #include "atom.h"
 #include "update.h"
 #include "min.h"
@@ -32,6 +33,9 @@
 #include "memory.h"
 #include "error.h"
 
+#include "logexc.h"
+#include "vector_3.h"
+#include "TCP/wpmd.h"
 #include "TCP/wpmd_split.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-BOCS/compute_pressure_bocs.cpp b/src/USER-BOCS/compute_pressure_bocs.cpp
index ee1ad33f88..d0a24b99a3 100644
--- a/src/USER-BOCS/compute_pressure_bocs.cpp
+++ b/src/USER-BOCS/compute_pressure_bocs.cpp
@@ -16,6 +16,7 @@
 
 #include "compute_pressure_bocs.h"
 #include <mpi.h>
+#include <cmath>
 #include <cstring>
 #include <cstdlib>
 #include "atom.h"
diff --git a/src/USER-CGSDK/pair_lj_sdk.cpp b/src/USER-CGSDK/pair_lj_sdk.cpp
index 6ad77a6183..1301dc4155 100644
--- a/src/USER-CGSDK/pair_lj_sdk.cpp
+++ b/src/USER-CGSDK/pair_lj_sdk.cpp
@@ -24,7 +24,6 @@
 #include "comm.h"
 #include "force.h"
 #include "neigh_list.h"
-#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
@@ -32,7 +31,6 @@
 #include "lj_sdk_common.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace LJSDKParms;
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp
index 1095521de3..f168089fae 100644
--- a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp
+++ b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp
@@ -23,7 +23,6 @@
 #include "force.h"
 #include "kspace.h"
 #include "neigh_list.h"
-#include "memory.h"
 #include "error.h"
 
 #include "lj_sdk_common.h"
diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp
index f181436f91..b0efeb634d 100644
--- a/src/USER-DPD/fix_shardlow.cpp
+++ b/src/USER-DPD/fix_shardlow.cpp
@@ -37,15 +37,16 @@
 #include <cstdlib>
 #include <cstring>
 #include <cmath>
+#include <stdint.h>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
 #include "error.h"
-#include "atom_vec.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
+#include "npair.h"
 #include "memory.h"
 #include "domain.h"
 #include "modify.h"
diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp
index 2f17515130..aedd438066 100644
--- a/src/USER-OMP/pair_reaxc_omp.cpp
+++ b/src/USER-OMP/pair_reaxc_omp.cpp
@@ -34,6 +34,8 @@
  ------------------------------------------------------------------------- */
 
 #include "pair_reaxc_omp.h"
+#include <mpi.h>
+#include <cmath>
 #include "atom.h"
 #include "update.h"
 #include "force.h"
@@ -42,32 +44,27 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "modify.h"
-#include "fix.h"
 #include "fix_reaxc.h"
 #include "citeme.h"
 #include "memory.h"
 #include "error.h"
 #include "timer.h"
 
+#include "reaxc_defs.h"
 #include "reaxc_types.h"
 #include "reaxc_allocate.h"
-#include "reaxc_control.h"
-#include "reaxc_ffield.h"
 #include "reaxc_forces_omp.h"
 #include "reaxc_init_md_omp.h"
 #include "reaxc_io_tools.h"
 #include "reaxc_list.h"
-#include "reaxc_lookup.h"
 #include "reaxc_reset_tools.h"
 #include "reaxc_tool_box.h"
-#include "reaxc_traj.h"
-#include "reaxc_vector.h"
-#include "fix_reaxc_bonds.h"
 
 #if defined(_OPENMP)
 #include <omp.h>
 #endif
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #ifdef OMP_TIMING
diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h
index 74bd470572..a3fff2fe16 100644
--- a/src/accelerator_kokkos.h
+++ b/src/accelerator_kokkos.h
@@ -19,14 +19,14 @@
 
 #ifdef LMP_KOKKOS
 
-#include "kokkos.h"
-#include "atom_kokkos.h"
-#include "comm_kokkos.h"
-#include "comm_tiled_kokkos.h"
-#include "domain_kokkos.h"
-#include "neighbor_kokkos.h"
-#include "memory_kokkos.h"
-#include "modify_kokkos.h"
+#include "kokkos.h"              // IWYU pragma: export
+#include "atom_kokkos.h"         // IWYU pragma: export
+#include "comm_kokkos.h"         // IWYU pragma: export
+#include "comm_tiled_kokkos.h"   // IWYU pragma: export
+#include "domain_kokkos.h"       // IWYU pragma: export
+#include "neighbor_kokkos.h"     // IWYU pragma: export
+#include "memory_kokkos.h"       // IWYU pragma: export
+#include "modify_kokkos.h"       // IWYU pragma: export
 
 #define LAMMPS_INLINE KOKKOS_INLINE_FUNCTION
 
diff --git a/src/finish.cpp b/src/finish.cpp
index bef3ae89eb..9ab97ae410 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -16,8 +16,6 @@
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "timer.h"
-#include "universe.h"
 #include "accelerator_kokkos.h"
 #include "atom.h"
 #include "atom_vec.h"
@@ -32,6 +30,8 @@
 #include "neigh_request.h"
 #include "memory.h"
 #include "error.h"
+#include "timer.h"
+#include "universe.h"
 
 #ifdef LMP_USER_OMP
 #include "modify.h"

From 3d157e5ab4c7f8481ec2170ff3d557f0bd1b37cc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 12 Jul 2019 18:00:59 -0400
Subject: [PATCH 480/760] more include handling cleanup in USER packages

---
 src/USER-DRUDE/fix_drude_transform.cpp    | 1 +
 src/USER-DRUDE/fix_langevin_drude.cpp     | 1 +
 src/USER-EFF/compute_temp_eff.cpp         | 1 +
 src/USER-LB/fix_lb_fluid.cpp              | 5 ++---
 src/USER-LB/fix_lb_momentum.cpp           | 5 ++---
 src/USER-LB/fix_lb_pc.cpp                 | 7 ++-----
 src/USER-LB/fix_lb_rigid_pc_sphere.cpp    | 7 ++-----
 src/USER-LB/fix_lb_viscous.cpp            | 4 +---
 src/USER-MGPT/pair_mgpt.h                 | 2 --
 src/USER-MOLFILE/dump_molfile.cpp         | 5 ++---
 src/USER-MOLFILE/reader_molfile.cpp       | 4 +---
 src/USER-OMP/fix_qeq_reax_omp.cpp         | 1 +
 src/USER-OMP/pair_reaxc_omp.h             | 1 -
 src/USER-OMP/reaxc_bond_orders_omp.cpp    | 3 +++
 src/USER-OMP/reaxc_bonds_omp.cpp          | 7 +++----
 src/USER-OMP/reaxc_forces_omp.cpp         | 7 +++----
 src/USER-OMP/reaxc_forces_omp.h           | 1 -
 src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp | 4 +++-
 src/USER-OMP/reaxc_init_md_omp.cpp        | 7 ++-----
 src/USER-OMP/reaxc_torsion_angles_omp.cpp | 5 ++---
 src/USER-PTM/ptm_index.cpp                | 1 +
 src/USER-PTM/ptm_initialize_data.cpp      | 4 ++++
 src/USER-PTM/ptm_initialize_data.h        | 4 ----
 23 files changed, 37 insertions(+), 50 deletions(-)

diff --git a/src/USER-DRUDE/fix_drude_transform.cpp b/src/USER-DRUDE/fix_drude_transform.cpp
index 8e85f1dffd..4128c508d6 100644
--- a/src/USER-DRUDE/fix_drude_transform.cpp
+++ b/src/USER-DRUDE/fix_drude_transform.cpp
@@ -13,6 +13,7 @@
 
 /** Fix Drude Transform ******************************************************/
 #include "fix_drude_transform.h"
+#include <mpi.h>
 #include <cmath>
 #include <cstring>
 #include "fix_drude.h"
diff --git a/src/USER-DRUDE/fix_langevin_drude.cpp b/src/USER-DRUDE/fix_langevin_drude.cpp
index 1a16c3df96..d413c31bd7 100644
--- a/src/USER-DRUDE/fix_langevin_drude.cpp
+++ b/src/USER-DRUDE/fix_langevin_drude.cpp
@@ -12,6 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_langevin_drude.h"
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
 #include "fix_drude.h"
diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp
index 8e07e390fa..e9295ea680 100644
--- a/src/USER-EFF/compute_temp_eff.cpp
+++ b/src/USER-EFF/compute_temp_eff.cpp
@@ -17,6 +17,7 @@
 
 #include "compute_temp_eff.h"
 #include <mpi.h>
+#include <cstdlib>
 #include "atom.h"
 #include "update.h"
 #include "force.h"
diff --git a/src/USER-LB/fix_lb_fluid.cpp b/src/USER-LB/fix_lb_fluid.cpp
index 31c54aee76..8ad3dbe33e 100644
--- a/src/USER-LB/fix_lb_fluid.cpp
+++ b/src/USER-LB/fix_lb_fluid.cpp
@@ -20,15 +20,14 @@
 #include <cmath>
 #include <mpi.h>
 #include <cstdlib>
-#include <cstdio>
 #include <cstring>
+#include <algorithm>
+#include <utility>
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
 #include "domain.h"
 #include "atom.h"
-#include <iostream>
-#include <iomanip>
 #include "group.h"
 #include "random_mars.h"
 #include "update.h"
diff --git a/src/USER-LB/fix_lb_momentum.cpp b/src/USER-LB/fix_lb_momentum.cpp
index df17561380..10fffed018 100644
--- a/src/USER-LB/fix_lb_momentum.cpp
+++ b/src/USER-LB/fix_lb_momentum.cpp
@@ -18,16 +18,15 @@
    Contributing author: Naveen Michaud-Agrawal (Johns Hopkins U)
 ------------------------------------------------------------------------- */
 
+#include "fix_lb_momentum.h"
+#include <mpi.h>
 #include <cstdlib>
 #include <cstring>
-#include "fix_lb_momentum.h"
 #include "atom.h"
-#include "domain.h"
 #include "group.h"
 #include "error.h"
 #include "fix_lb_fluid.h"
 #include "modify.h"
-#include "comm.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-LB/fix_lb_pc.cpp b/src/USER-LB/fix_lb_pc.cpp
index ce6ca0c9a1..d61692419a 100644
--- a/src/USER-LB/fix_lb_pc.cpp
+++ b/src/USER-LB/fix_lb_pc.cpp
@@ -15,17 +15,14 @@
    Contributing authors: Frances Mackay, Santtu Ollila, Colin Denniston (UWO)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstring>
 #include "fix_lb_pc.h"
+#include <cmath>
+#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
-#include "respa.h"
 #include "error.h"
 #include "memory.h"
-#include "comm.h"
 #include "domain.h"
 #include "fix_lb_fluid.h"
 #include "modify.h"
diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
index 83dc751631..af1b01043d 100644
--- a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
+++ b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
@@ -16,21 +16,18 @@
    Based on fix_rigid (version from 2008).
 ------------------------------------------------------------------------- */
 
+#include "fix_lb_rigid_pc_sphere.h"
+#include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "fix_lb_rigid_pc_sphere.h"
 #include "atom.h"
-#include "atom_vec.h"
 #include "domain.h"
 #include "update.h"
-#include "respa.h"
 #include "modify.h"
 #include "group.h"
 #include "comm.h"
 #include "force.h"
-#include "output.h"
 #include "memory.h"
 #include "error.h"
 #include "fix_lb_fluid.h"
diff --git a/src/USER-LB/fix_lb_viscous.cpp b/src/USER-LB/fix_lb_viscous.cpp
index afe23477be..59fddebd67 100644
--- a/src/USER-LB/fix_lb_viscous.cpp
+++ b/src/USER-LB/fix_lb_viscous.cpp
@@ -15,10 +15,8 @@
    Contributing authors: Frances Mackay, Santtu Ollila, Colin Denniston (UWO)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
 #include "fix_lb_viscous.h"
+#include <cstring>
 #include "atom.h"
 #include "update.h"
 #include "respa.h"
diff --git a/src/USER-MGPT/pair_mgpt.h b/src/USER-MGPT/pair_mgpt.h
index 3e861a0198..ff71edc9f3 100644
--- a/src/USER-MGPT/pair_mgpt.h
+++ b/src/USER-MGPT/pair_mgpt.h
@@ -30,8 +30,6 @@ PairStyle(mgpt,PairMGPT)
 #ifndef LMP_PAIR_MGPT_H
 #define LMP_PAIR_MGPT_H
 
-#include <new>
-#include <cmath>
 #include <cstdlib>
 #include <cassert>
 
diff --git a/src/USER-MOLFILE/dump_molfile.cpp b/src/USER-MOLFILE/dump_molfile.cpp
index 732fea74bd..d9d8ec3c97 100644
--- a/src/USER-MOLFILE/dump_molfile.cpp
+++ b/src/USER-MOLFILE/dump_molfile.cpp
@@ -15,15 +15,14 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
+#include "dump_molfile.h"
+#include <mpi.h>
 #include <cstring>
 #include <cmath>
-#include "dump_molfile.h"
 #include "domain.h"
 #include "atom.h"
 #include "comm.h"
 #include "update.h"
-#include "output.h"
 #include "group.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-MOLFILE/reader_molfile.cpp b/src/USER-MOLFILE/reader_molfile.cpp
index ca1a61850c..5cff56753b 100644
--- a/src/USER-MOLFILE/reader_molfile.cpp
+++ b/src/USER-MOLFILE/reader_molfile.cpp
@@ -15,11 +15,9 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include <cstring>
+#include "reader_molfile.h"
 #include <cstdlib>
 #include <cmath>
-#include "reader_molfile.h"
-#include "atom.h"
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
diff --git a/src/USER-OMP/fix_qeq_reax_omp.cpp b/src/USER-OMP/fix_qeq_reax_omp.cpp
index 55e2b73812..f7945b5579 100644
--- a/src/USER-OMP/fix_qeq_reax_omp.cpp
+++ b/src/USER-OMP/fix_qeq_reax_omp.cpp
@@ -42,6 +42,7 @@
 #include "memory.h"
 #include "error.h"
 #include "reaxc_defs.h"
+#include "reaxc_types.h"
 
 #if defined(_OPENMP)
 #include <omp.h>
diff --git a/src/USER-OMP/pair_reaxc_omp.h b/src/USER-OMP/pair_reaxc_omp.h
index ad8c368aaf..0cae28f56b 100644
--- a/src/USER-OMP/pair_reaxc_omp.h
+++ b/src/USER-OMP/pair_reaxc_omp.h
@@ -22,7 +22,6 @@ PairStyle(reax/c/omp,PairReaxCOMP)
 
 #include "pair_reaxc.h"
 #include "thr_omp.h"
-#include "suffix.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/USER-OMP/reaxc_bond_orders_omp.cpp b/src/USER-OMP/reaxc_bond_orders_omp.cpp
index 17715c6e26..d581819e00 100644
--- a/src/USER-OMP/reaxc_bond_orders_omp.cpp
+++ b/src/USER-OMP/reaxc_bond_orders_omp.cpp
@@ -27,6 +27,9 @@
   ----------------------------------------------------------------------*/
 
 #include "reaxc_bond_orders_omp.h"
+#include <mpi.h>
+#include <cmath>
+#include "fix_omp.h"
 #include "reaxc_defs.h"
 #include "pair_reaxc_omp.h"
 #include "reaxc_types.h"
diff --git a/src/USER-OMP/reaxc_bonds_omp.cpp b/src/USER-OMP/reaxc_bonds_omp.cpp
index 12ba1dcbfe..b6a76b3f3a 100644
--- a/src/USER-OMP/reaxc_bonds_omp.cpp
+++ b/src/USER-OMP/reaxc_bonds_omp.cpp
@@ -27,13 +27,12 @@
   ----------------------------------------------------------------------*/
 
 #include "reaxc_bonds_omp.h"
+#include <mpi.h>
+#include <cmath>
+#include "fix_omp.h"
 #include "reaxc_defs.h"
-#include "reaxc_bond_orders_omp.h"
 #include "pair_reaxc_omp.h"
-
 #include "reaxc_list.h"
-#include "reaxc_tool_box.h"
-#include "reaxc_vector.h"
 
 #if defined(_OPENMP)
 #include  <omp.h>
diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp
index 1ada5e7e71..971667cc2d 100644
--- a/src/USER-OMP/reaxc_forces_omp.cpp
+++ b/src/USER-OMP/reaxc_forces_omp.cpp
@@ -27,19 +27,18 @@
   ----------------------------------------------------------------------*/
 
 #include "reaxc_forces_omp.h"
+#include <mpi.h>
+#include <cmath>
+#include "fix_omp.h"
 #include "reaxc_defs.h"
 #include "pair_reaxc_omp.h"
-#include "thr_data.h"
 
 #include "reaxc_bond_orders_omp.h"
 #include "reaxc_bonds_omp.h"
 #include "reaxc_hydrogen_bonds_omp.h"
-#include "reaxc_io_tools.h"
 #include "reaxc_list.h"
-#include "reaxc_lookup.h"
 #include "reaxc_multi_body_omp.h"
 #include "reaxc_nonbonded_omp.h"
-#include "reaxc_tool_box.h"
 #include "reaxc_torsion_angles_omp.h"
 #include "reaxc_valence_angles_omp.h"
 #include "reaxc_vector.h"
diff --git a/src/USER-OMP/reaxc_forces_omp.h b/src/USER-OMP/reaxc_forces_omp.h
index d1e2a5c65a..6df0288656 100644
--- a/src/USER-OMP/reaxc_forces_omp.h
+++ b/src/USER-OMP/reaxc_forces_omp.h
@@ -30,7 +30,6 @@
 #define __FORCES_OMP_H_
 
 #include "reaxc_types.h"
-#include "reaxc_defs.h"
 
 void Init_Force_FunctionsOMP( control_params* );
 void Compute_ForcesOMP( reax_system*, control_params*, simulation_data*,
diff --git a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
index e3c034a12e..d06966a92d 100644
--- a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
+++ b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
@@ -27,9 +27,11 @@
   ----------------------------------------------------------------------*/
 
 #include "reaxc_hydrogen_bonds_omp.h"
+#include <mpi.h>
+#include <cmath>
+#include "fix_omp.h"
 #include "pair_reaxc_omp.h"
 #include "reaxc_defs.h"
-#include "reaxc_bond_orders_omp.h"
 #include "reaxc_list.h"
 #include "reaxc_valence_angles.h"     // To access Calculate_Theta()
 #include "reaxc_valence_angles_omp.h" // To access Calculate_dCos_ThetaOMP()
diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp
index 847e916666..9d40479ddf 100644
--- a/src/USER-OMP/reaxc_init_md_omp.cpp
+++ b/src/USER-OMP/reaxc_init_md_omp.cpp
@@ -27,18 +27,15 @@
   ----------------------------------------------------------------------*/
 
 #include "reaxc_init_md_omp.h"
-#include "pair_reaxc_omp.h"
+#include <cstdlib>
 #include "reaxc_defs.h"
-#include "reaxc_allocate.h"
 #include "reaxc_forces.h"
 #include "reaxc_forces_omp.h"
 #include "reaxc_io_tools.h"
 #include "reaxc_list.h"
 #include "reaxc_lookup.h"
-#include "reaxc_reset_tools.h"
-#include "reaxc_system_props.h"
 #include "reaxc_tool_box.h"
-#include "reaxc_vector.h"
+#include "error.h"
 
 // Functions defined in reaxc_init_md.cpp
 extern int Init_MPI_Datatypes(reax_system*, storage*, mpi_datatypes*, MPI_Comm, char*);
diff --git a/src/USER-OMP/reaxc_torsion_angles_omp.cpp b/src/USER-OMP/reaxc_torsion_angles_omp.cpp
index 9cd716b594..68bacb7202 100644
--- a/src/USER-OMP/reaxc_torsion_angles_omp.cpp
+++ b/src/USER-OMP/reaxc_torsion_angles_omp.cpp
@@ -27,14 +27,13 @@
   ----------------------------------------------------------------------*/
 
 #include "reaxc_torsion_angles_omp.h"
+#include <mpi.h>
+#include "fix_omp.h"
 #include "pair_reaxc_omp.h"
-#include "thr_data.h"
 
 #include "reaxc_defs.h"
 #include "reaxc_types.h"
-#include "reaxc_bond_orders_omp.h"
 #include "reaxc_list.h"
-#include "reaxc_tool_box.h"
 #include "reaxc_vector.h"
 
 #if defined(_OPENMP)
diff --git a/src/USER-PTM/ptm_index.cpp b/src/USER-PTM/ptm_index.cpp
index b50e5c4333..cedd35126d 100644
--- a/src/USER-PTM/ptm_index.cpp
+++ b/src/USER-PTM/ptm_index.cpp
@@ -22,6 +22,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 #include <cmath>
 #include <cstdio>
 #include <cstring>
+#include <stdint.h>
 
 static double calculate_interatomic_distance(int type, double scale) {
         assert(type >= 1 && type <= 8);
diff --git a/src/USER-PTM/ptm_initialize_data.cpp b/src/USER-PTM/ptm_initialize_data.cpp
index 1f0a5c94af..ff8245fe44 100644
--- a/src/USER-PTM/ptm_initialize_data.cpp
+++ b/src/USER-PTM/ptm_initialize_data.cpp
@@ -8,6 +8,10 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 */
 
 #include "ptm_initialize_data.h"
+#include "ptm_canonical_coloured.h"
+#include "ptm_convex_hull_incremental.h"
+#include "ptm_graph_tools.h"
+#include "ptm_neighbour_ordering.h"
 #include <cassert>
 
 
diff --git a/src/USER-PTM/ptm_initialize_data.h b/src/USER-PTM/ptm_initialize_data.h
index 20c9921962..4e7f3e8f0a 100644
--- a/src/USER-PTM/ptm_initialize_data.h
+++ b/src/USER-PTM/ptm_initialize_data.h
@@ -12,12 +12,8 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 
 
 #include "ptm_graph_data.h"
-#include "ptm_graph_tools.h"
 #include "ptm_deformation_gradient.h"
 #include "ptm_fundamental_mappings.h"
-#include "ptm_neighbour_ordering.h"
-#include "ptm_canonical_coloured.h"
-#include "ptm_convex_hull_incremental.h"
 #include "ptm_alt_templates.h"
 
 

From 226e68a784ca00aaa69db53ef91a4a847a877216 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Fri, 12 Jul 2019 22:42:23 -0400
Subject: [PATCH 481/760] Rename Pair::pairTensor() => Pair::hessian_twobody()

---
 src/pair.cpp                  | 2 +-
 src/pair.h                    | 2 +-
 src/pair_lj_smooth_linear.cpp | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/pair.cpp b/src/pair.cpp
index 43fc9bc907..ea2ad9509e 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -1746,7 +1746,7 @@ void Pair::init_bitmap(double inner, double outer, int ntablebits,
 
 /* ---------------------------------------------------------------------- */
 
-void Pair::pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]) {
+void Pair::hessian_twobody(double fforce, double dfac, double delr[3], double phiTensor[6]) {
   int m = 0;
   for (int k=0; k<3; k++) {
     phiTensor[m] = fforce;
diff --git a/src/pair.h b/src/pair.h
index d85b9af0c3..38772d2f5d 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -149,7 +149,7 @@ class Pair : protected Pointers {
     return 0.0;
   }
 
-  void pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]);
+  void hessian_twobody(double fforce, double dfac, double delr[3], double phiTensor[6]);
 
   virtual double single_hessian(int, int, int, int,
                         double, double[3], double, double,
diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp
index 3ebdda4143..8d77436780 100644
--- a/src/pair_lj_smooth_linear.cpp
+++ b/src/pair_lj_smooth_linear.cpp
@@ -368,6 +368,6 @@ double PairLJSmoothLinear::single_hessian(int /*i*/, int /*j*/, int itype, int j
                 + (r-cut[itype][jtype])*dljcut[itype][jtype];
 
   double d2r = factor_lj * r6inv * (13.0*lj1[itype][jtype]*r6inv - 7.0*lj2[itype][jtype])/rsq;
-  pairTensor(fforce, -(fforce + d2r) / rsq, delr, d2u);
+  hessian_twobody(fforce, -(fforce + d2r) / rsq, delr, d2u);
   return factor_lj*philj;
 }

From 2a04e41287dd9b86e5fcce026da8bef296933481 Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Fri, 12 Jul 2019 22:43:05 -0400
Subject: [PATCH 482/760] Add pointers between doc pages for compute hma and
 dynamical matrix

---
 doc/src/compute_hma.txt      | 6 +++++-
 doc/src/dynamical_matrix.txt | 3 +++
 2 files changed, 8 insertions(+), 1 deletion(-)

diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt
index 35a92664df..863ee86159 100644
--- a/doc/src/compute_hma.txt
+++ b/doc/src/compute_hma.txt
@@ -159,7 +159,7 @@ scalar value will be in energy "units"_units.html.
 
 [Restrictions:]
 
-This compute is distributed as the USER-HMA package.  It is only
+This compute is part of the USER-MISC package.  It is only
 enabled if LAMMPS was built with that package.  See the "Build
 package"_Build_package.html doc page for more info.
 
@@ -169,6 +169,10 @@ Usage restricted to canonical (NVT) ensemble simulation only.
 
 "compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html
 
+"dynamical matrix"_dynamical_matrix.html provides a finite difference
+formulation of the hessian provided by Pair's single_hessian, which is used by
+this compute.
+
 [Default:] none
 
 :line
diff --git a/doc/src/dynamical_matrix.txt b/doc/src/dynamical_matrix.txt
index a7dc4e442e..6291bdec52 100644
--- a/doc/src/dynamical_matrix.txt
+++ b/doc/src/dynamical_matrix.txt
@@ -47,6 +47,9 @@ package"_Build_package.html doc page for more info.
 
 "fix phonon"_fix_phonon.html
 
+"compute hma"_compute_hma.html uses an analytic formulation of the hessian
+provided by Pair's single_hessian.
+
 [Default:]
 
 The default settings are file = "dynmat.dyn", binary = no  

From 2b5a6d3b7fe4cd96240c9970aa0ce089c318f8f5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 15 Jul 2019 18:05:20 -0400
Subject: [PATCH 483/760] clean up (some) includes in KOKKOS package

---
 src/KOKKOS/fix_dpd_energy_kokkos.cpp                |  5 -----
 src/KOKKOS/fix_eos_table_rx_kokkos.cpp              |  3 ---
 src/KOKKOS/fix_langevin_kokkos.cpp                  |  7 ++-----
 src/KOKKOS/fix_qeq_reax_kokkos.cpp                  |  7 -------
 src/KOKKOS/fix_reaxc_bonds_kokkos.cpp               | 13 -------------
 src/KOKKOS/fix_reaxc_species_kokkos.cpp             | 10 ----------
 src/KOKKOS/fix_rx_kokkos.cpp                        |  2 --
 src/KOKKOS/fix_setforce_kokkos.cpp                  |  4 +---
 src/KOKKOS/fix_setforce_kokkos.h                    |  3 +--
 src/KOKKOS/fix_shardlow_kokkos.cpp                  | 10 +---------
 src/KOKKOS/improper_class2_kokkos.cpp               |  7 -------
 src/KOKKOS/improper_harmonic_kokkos.cpp             |  6 ------
 src/KOKKOS/nbin_ssa_kokkos.cpp                      |  3 ---
 src/KOKKOS/npair_copy_kokkos.cpp                    |  7 -------
 src/KOKKOS/npair_skip_kokkos.cpp                    |  4 ----
 src/KOKKOS/pair_buck_coul_cut_kokkos.cpp            |  4 ----
 src/KOKKOS/pair_buck_coul_long_kokkos.cpp           |  6 ------
 src/KOKKOS/pair_buck_kokkos.cpp                     |  6 ------
 src/KOKKOS/pair_coul_cut_kokkos.cpp                 |  9 ---------
 src/KOKKOS/pair_coul_debye_kokkos.cpp               |  6 ------
 src/KOKKOS/pair_coul_dsf_kokkos.cpp                 |  7 -------
 src/KOKKOS/pair_coul_long_kokkos.cpp                |  6 ------
 src/KOKKOS/pair_coul_wolf_kokkos.cpp                |  7 -------
 src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp           |  6 ------
 src/KOKKOS/pair_eam_alloy_kokkos.cpp                |  2 --
 src/KOKKOS/pair_eam_fs_kokkos.cpp                   |  2 --
 src/KOKKOS/pair_eam_kokkos.cpp                      |  3 ---
 src/KOKKOS/pair_exp6_rx_kokkos.cpp                  |  4 ----
 src/KOKKOS/pair_hybrid_kokkos.cpp                   |  5 -----
 src/KOKKOS/pair_hybrid_overlay_kokkos.cpp           |  3 ---
 .../pair_lj_charmm_coul_charmm_implicit_kokkos.cpp  |  7 -------
 src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp    |  6 ------
 src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp      |  6 ------
 src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp       |  5 -----
 src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp      |  6 ------
 src/KOKKOS/pair_lj_class2_kokkos.cpp                |  6 ------
 src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp          |  6 ------
 src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp        |  6 ------
 src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp          |  4 ----
 src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp         |  4 ----
 src/KOKKOS/pair_lj_cut_kokkos.cpp                   |  7 -------
 src/KOKKOS/pair_lj_expand_kokkos.cpp                |  6 ------
 src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp  |  6 ------
 src/KOKKOS/pair_lj_gromacs_kokkos.cpp               |  6 ------
 src/KOKKOS/pair_lj_sdk_kokkos.cpp                   |  5 -----
 src/KOKKOS/pair_morse_kokkos.cpp                    |  4 ----
 src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp            |  5 -----
 src/KOKKOS/pair_reaxc_kokkos.cpp                    |  5 -----
 src/KOKKOS/pair_sw_kokkos.cpp                       |  4 ----
 src/KOKKOS/pair_table_kokkos.cpp                    |  4 ----
 src/KOKKOS/pair_table_rx_kokkos.cpp                 |  1 -
 src/KOKKOS/pair_tersoff_kokkos.cpp                  |  6 ------
 src/KOKKOS/pair_tersoff_mod_kokkos.cpp              |  6 ------
 src/KOKKOS/pair_tersoff_zbl_kokkos.cpp              |  4 ----
 src/KOKKOS/pair_vashishta_kokkos.cpp                |  4 ----
 src/KOKKOS/pair_yukawa_kokkos.cpp                   |  5 -----
 src/KOKKOS/pair_zbl_kokkos.cpp                      |  6 ------
 src/KOKKOS/pppm_kokkos.cpp                          |  5 -----
 src/KOKKOS/region_block_kokkos.cpp                  |  4 ----
 src/KOKKOS/verlet_kokkos.cpp                        |  7 -------
 60 files changed, 5 insertions(+), 318 deletions(-)

diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp
index debad0407a..20579a6dc5 100644
--- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp
+++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp
@@ -12,14 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_dpd_energy_kokkos.h"
-#include <cstdio>
-#include <cstring>
 #include "atom_masks.h"
 #include "atom_kokkos.h"
-#include "force.h"
 #include "update.h"
-#include "respa.h"
-#include "modify.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
index d0280eeef0..89561c9a92 100644
--- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
+++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
@@ -16,15 +16,12 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_eos_table_rx_kokkos.h"
-#include <cstdlib>
-#include <cstring>
 #include "atom_kokkos.h"
 #include "error.h"
 #include "force.h"
 #include "memory_kokkos.h"
 #include "comm.h"
 #include <cmath>
-#include "modify.h"
 #include "atom_masks.h"
 
 #define MAXLINE 1024
diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 23a43b38ef..651f790a25 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -13,21 +13,18 @@
 
 #include "fix_langevin_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstring>
 #include "atom_masks.h"
 #include "atom_kokkos.h"
 #include "force.h"
+#include "group.h"
 #include "update.h"
-#include "respa.h"
 #include "error.h"
 #include "memory_kokkos.h"
-#include "group.h"
-#include "random_mars.h"
 #include "compute.h"
 #include "comm.h"
 #include "modify.h"
 #include "input.h"
+#include "region.h"
 #include "variable.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index 6f8392ab16..e51fbacaaf 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -18,24 +18,17 @@
 
 #include "fix_qeq_reax_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "kokkos.h"
 #include "atom.h"
 #include "atom_masks.h"
 #include "atom_kokkos.h"
 #include "comm.h"
 #include "force.h"
-#include "group.h"
-#include "modify.h"
 #include "neighbor.h"
 #include "neigh_list_kokkos.h"
 #include "neigh_request.h"
 #include "update.h"
 #include "integrate.h"
-#include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "pair_reaxc_kokkos.h"
diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp
index 347c477476..51702bc603 100644
--- a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp
+++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp
@@ -15,26 +15,13 @@
    Contributing author: Stan Moore (Sandia)
 ------------------------------------------------------------------------- */
 
-#include "fix_ave_atom.h"
-#include <cstdlib>
-#include <cstring>
 #include "fix_reaxc_bonds_kokkos.h"
 #include "atom.h"
-#include "update.h"
 #include "pair_reaxc_kokkos.h"
-#include "modify.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "comm.h"
 #include "force.h"
 #include "compute.h"
-#include "input.h"
-#include "variable.h"
 #include "memory_kokkos.h"
 #include "error.h"
-#include "reaxc_list.h"
-#include "reaxc_types.h"
 #include "reaxc_defs.h"
 #include "atom_masks.h"
 
diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.cpp b/src/KOKKOS/fix_reaxc_species_kokkos.cpp
index f32bea2c67..f3bce2f9c0 100644
--- a/src/KOKKOS/fix_reaxc_species_kokkos.cpp
+++ b/src/KOKKOS/fix_reaxc_species_kokkos.cpp
@@ -16,27 +16,17 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_reaxc_species_kokkos.h"
-#include <cstdlib>
-#include <cmath>
 #include "atom.h"
-#include <cstring>
 #include "fix_ave_atom.h"
-#include "domain.h"
-#include "update.h"
 #include "reaxc_defs.h"
 #include "pair_reaxc_kokkos.h"
-#include "modify.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "comm.h"
 #include "force.h"
-#include "compute.h"
 #include "input.h"
-#include "variable.h"
 #include "memory_kokkos.h"
 #include "error.h"
-#include "reaxc_list.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp
index 050dda2400..e06fc14585 100644
--- a/src/KOKKOS/fix_rx_kokkos.cpp
+++ b/src/KOKKOS/fix_rx_kokkos.cpp
@@ -12,14 +12,12 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_rx_kokkos.h"
-#include <cstdio>
 #include <cstring>
 #include "atom_masks.h"
 #include "atom_kokkos.h"
 #include "force.h"
 #include "memory_kokkos.h"
 #include "update.h"
-#include "respa.h"
 #include "modify.h"
 #include "neighbor.h"
 #include "neigh_list_kokkos.h"
diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp
index 03cfd3afb2..4165b100f5 100644
--- a/src/KOKKOS/fix_setforce_kokkos.cpp
+++ b/src/KOKKOS/fix_setforce_kokkos.cpp
@@ -13,20 +13,18 @@
 
 #include "fix_setforce_kokkos.h"
 #include <cstring>
-#include <cstdlib>
 #include "atom_kokkos.h"
 #include "update.h"
 #include "modify.h"
 #include "domain.h"
 #include "region.h"
-#include "respa.h"
 #include "input.h"
 #include "variable.h"
 #include "memory_kokkos.h"
 #include "error.h"
-#include "force.h"
 #include "atom_masks.h"
 #include "kokkos_base.h"
+#include "region.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h
index 3cbf3d3720..ecbfd71e36 100644
--- a/src/KOKKOS/fix_setforce_kokkos.h
+++ b/src/KOKKOS/fix_setforce_kokkos.h
@@ -23,7 +23,6 @@ FixStyle(setforce/kk/host,FixSetForceKokkos<LMPHostType>)
 #define LMP_FIX_SET_FORCE_KOKKOS_H
 
 #include "fix_setforce.h"
-#include "region.h"
 #include "kokkos_type.h"
 
 namespace LAMMPS_NS {
@@ -82,7 +81,7 @@ class FixSetForceKokkos : public FixSetForce {
   typename AT::t_f_array f;
   typename AT::t_int_1d_randomread mask;
 
-  Region* region;
+  class Region* region;
 };
 
 }
diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp
index 96f67ccb5e..9bd8594341 100644
--- a/src/KOKKOS/fix_shardlow_kokkos.cpp
+++ b/src/KOKKOS/fix_shardlow_kokkos.cpp
@@ -34,30 +34,22 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_shardlow_kokkos.h"
-#include <cstdio>
+#include <cmath>
 #include <cstdlib>
-#include <cstring>
 #include "atom.h"
 #include "atom_masks.h"
 #include "atom_kokkos.h"
 #include "force.h"
 #include "update.h"
-#include "respa.h"
 #include "error.h"
-#include <cmath>
-#include "atom_vec.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list_kokkos.h"
 #include "neigh_request.h"
 #include "memory_kokkos.h"
 #include "domain.h"
-#include "modify.h"
-// #include "pair_dpd_fdt.h"
 #include "pair_dpd_fdt_energy_kokkos.h"
-#include "pair.h"
 #include "npair_ssa_kokkos.h"
-#include "citeme.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp
index 84b721bd2a..defd5e16f5 100644
--- a/src/KOKKOS/improper_class2_kokkos.cpp
+++ b/src/KOKKOS/improper_class2_kokkos.cpp
@@ -16,22 +16,15 @@
 ------------------------------------------------------------------------- */
 
 #include "improper_class2_kokkos.h"
-#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "neighbor_kokkos.h"
-#include "domain.h"
 #include "force.h"
-#include "update.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define TOLERANCE 0.05
 #define SMALL     0.001
diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp
index 262ffe7700..7d6437dbf5 100644
--- a/src/KOKKOS/improper_harmonic_kokkos.cpp
+++ b/src/KOKKOS/improper_harmonic_kokkos.cpp
@@ -16,22 +16,16 @@
 ------------------------------------------------------------------------- */
 
 #include "improper_harmonic_kokkos.h"
-#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include "atom_kokkos.h"
 #include "comm.h"
 #include "neighbor_kokkos.h"
-#include "domain.h"
 #include "force.h"
-#include "update.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define TOLERANCE 0.05
 #define SMALL     0.001
diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp
index ecf0e08535..0e46f7fc61 100644
--- a/src/KOKKOS/nbin_ssa_kokkos.cpp
+++ b/src/KOKKOS/nbin_ssa_kokkos.cpp
@@ -19,11 +19,8 @@
 #include "nbin_ssa_kokkos.h"
 #include "neighbor.h"
 #include "atom_kokkos.h"
-#include "group.h"
 #include "domain.h"
-#include "comm.h"
 #include "update.h"
-#include "error.h"
 #include "atom_masks.h"
 
 // #include "memory_kokkos.h"
diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp
index 7dde05745c..0ce0f4d3ff 100644
--- a/src/KOKKOS/npair_copy_kokkos.cpp
+++ b/src/KOKKOS/npair_copy_kokkos.cpp
@@ -12,14 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_copy_kokkos.h"
-#include "neighbor.h"
 #include "neigh_list_kokkos.h"
-#include "atom.h"
-#include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
-#include "my_page.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/KOKKOS/npair_skip_kokkos.cpp b/src/KOKKOS/npair_skip_kokkos.cpp
index e614e624c9..bb393c9b95 100644
--- a/src/KOKKOS/npair_skip_kokkos.cpp
+++ b/src/KOKKOS/npair_skip_kokkos.cpp
@@ -12,13 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_skip_kokkos.h"
-#include "neighbor.h"
 #include "neigh_list_kokkos.h"
 #include "atom_kokkos.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
-#include "my_page.h"
 #include "error.h"
 #include "atom_masks.h"
 
diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
index e3843262a5..2a72617525 100644
--- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
@@ -17,18 +17,14 @@
 
 #include "pair_buck_coul_cut_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
 #include "memory_kokkos.h"
diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
index 7457a0988f..fdf395684a 100644
--- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
@@ -17,26 +17,20 @@
 
 #include "pair_buck_coul_long_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp
index 131622cac5..375d0dc1ea 100644
--- a/src/KOKKOS/pair_buck_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_kokkos.cpp
@@ -17,26 +17,20 @@
 
 #include "pair_buck_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp
index e79f103363..5a1a6eefac 100644
--- a/src/KOKKOS/pair_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp
@@ -13,26 +13,17 @@
 
 #include "pair_coul_cut_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp
index 0fe03af043..8dd7e4f3d2 100644
--- a/src/KOKKOS/pair_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp
@@ -17,26 +17,20 @@
 
 #include "pair_coul_debye_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
index e94aae4754..836b12ba39 100644
--- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
@@ -17,20 +17,13 @@
 
 #include "pair_coul_dsf_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list_kokkos.h"
 #include "neigh_request.h"
 #include "memory_kokkos.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
 #include "math_const.h"
 #include "error.h"
 #include "atom_masks.h"
diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp
index 67132e11f6..84b89c6373 100644
--- a/src/KOKKOS/pair_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_long_kokkos.cpp
@@ -17,26 +17,20 @@
 
 #include "pair_coul_long_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
index dbbb865961..3ca8f16a79 100644
--- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
@@ -17,19 +17,12 @@
 
 #include "pair_coul_wolf_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list_kokkos.h"
 #include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
 #include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
index 27a7a59c2a..21fd32a2c8 100644
--- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
@@ -17,20 +17,14 @@
 
 #include "pair_dpd_fdt_energy_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "atom_kokkos.h"
-#include "atom_vec.h"
 #include "comm.h"
 #include "update.h"
-#include "fix.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "memory_kokkos.h"
-#include "modify.h"
 #include "error.h"
 #include "atom_masks.h"
 #include "kokkos.h"
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
index aa33d44eee..48bf63386a 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
@@ -17,8 +17,6 @@
 
 #include "pair_eam_alloy_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "pair_kokkos.h"
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp
index 9832a16a73..6536dd745a 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp
@@ -17,8 +17,6 @@
 
 #include "pair_eam_fs_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "pair_kokkos.h"
diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp
index 4c6fadfe92..f6eef5b53c 100644
--- a/src/KOKKOS/pair_eam_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_kokkos.cpp
@@ -17,9 +17,6 @@
 
 #include "pair_eam_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "kokkos.h"
 #include "pair_kokkos.h"
 #include "atom_kokkos.h"
diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
index 31a48fe154..8698687377 100644
--- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
@@ -17,18 +17,15 @@
 
 #include "pair_exp6_rx_kokkos.h"
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
 #include "neigh_list.h"
-#include "math_const.h"
 #include "math_special_kokkos.h"
 #include "memory_kokkos.h"
 #include "error.h"
-#include "modify.h"
 #include "fix.h"
 #include <cfloat>
 #include "atom_masks.h"
@@ -41,7 +38,6 @@
 #endif
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace MathSpecialKokkos;
 
 #define MAXLINE 1024
diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp
index c767d9f470..b5b0a9d02b 100644
--- a/src/KOKKOS/pair_hybrid_kokkos.cpp
+++ b/src/KOKKOS/pair_hybrid_kokkos.cpp
@@ -12,19 +12,14 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_hybrid_kokkos.h"
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
-#include <cctype>
 #include "atom_kokkos.h"
 #include "force.h"
 #include "pair.h"
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "comm.h"
 #include "memory_kokkos.h"
-#include "error.h"
 #include "respa.h"
 #include "atom_masks.h"
 #include "kokkos.h"
diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp
index cb1389d38e..0cebd79c88 100644
--- a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp
+++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp
@@ -12,13 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_hybrid_overlay_kokkos.h"
-#include <cstdlib>
 #include <cstring>
 #include <cctype>
 #include "atom.h"
 #include "force.h"
-#include "neighbor.h"
-#include "neigh_request.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
index b7c3766d5f..ae6cb61b60 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
@@ -16,27 +16,20 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_charmm_coul_charmm_implicit_kokkos.h"
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
index c6a1e3211d..9cdef267e2 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
@@ -17,26 +17,20 @@
 
 #include "pair_lj_charmm_coul_charmm_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
index 4ba0651601..441070248d 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
@@ -17,26 +17,20 @@
 
 #include "pair_lj_charmm_coul_long_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
index ef8fe7a128..1f7642e965 100644
--- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
@@ -13,8 +13,6 @@
 
 #include "pair_lj_class2_coul_cut_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
@@ -24,15 +22,12 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
index 5a25d0250b..c88ff9378e 100644
--- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
@@ -13,26 +13,20 @@
 
 #include "pair_lj_class2_coul_long_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp
index 6d673b2d01..9900e7361f 100644
--- a/src/KOKKOS/pair_lj_class2_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp
@@ -17,26 +17,20 @@
 
 #include "pair_lj_class2_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
index 9201a116b5..1601e4a4b2 100644
--- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
@@ -13,26 +13,20 @@
 
 #include "pair_lj_cut_coul_cut_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
index 8935333c74..6e7d1eeb8b 100644
--- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
@@ -17,26 +17,20 @@
 
 #include "pair_lj_cut_coul_debye_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
index aea70faec4..b7dc7cc26d 100644
--- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
@@ -17,18 +17,14 @@
 
 #include "pair_lj_cut_coul_dsf_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
 #include "memory_kokkos.h"
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
index 53d27f2447..122d59af82 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
@@ -13,18 +13,14 @@
 
 #include "pair_lj_cut_coul_long_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
 #include "memory_kokkos.h"
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp
index ee29e12322..df750b7524 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp
@@ -12,27 +12,20 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_cut_kokkos.h"
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp
index 061fc205fb..38bebc364f 100644
--- a/src/KOKKOS/pair_lj_expand_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp
@@ -17,26 +17,20 @@
 
 #include "pair_lj_expand_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
index 4df9fdea9e..a46a5c0441 100644
--- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
@@ -17,26 +17,20 @@
 
 #include "pair_lj_gromacs_coul_gromacs_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
index 2d395c39d5..23ed5e5595 100644
--- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
@@ -17,26 +17,20 @@
 
 #include "pair_lj_gromacs_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
index 14c53c38bf..25f081d255 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
@@ -14,19 +14,15 @@
 #include "pair_lj_sdk_kokkos.h"
 #include <cmath>
 #include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
 #include "force.h"
 #include "neighbor.h"
-#include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
@@ -34,7 +30,6 @@
 #include "lj_sdk_common.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace LJSDKParms;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp
index d679477321..d3e3042a34 100644
--- a/src/KOKKOS/pair_morse_kokkos.cpp
+++ b/src/KOKKOS/pair_morse_kokkos.cpp
@@ -17,18 +17,14 @@
 
 #include "pair_morse_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
 #include "memory_kokkos.h"
diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
index 81a4aa7a82..75247859ed 100644
--- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
@@ -22,9 +22,7 @@
 ------------------------------------------------------------------------------------------- */
 
 #include "pair_multi_lucy_rx_kokkos.h"
-#include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "math_const.h"
 #include "atom_kokkos.h"
@@ -33,9 +31,6 @@
 #include "neigh_list.h"
 #include "memory_kokkos.h"
 #include "error.h"
-#include "citeme.h"
-#include "modify.h"
-#include "fix.h"
 #include "atom_masks.h"
 #include "neigh_request.h"
 #include "kokkos.h"
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index ca897a377c..d0ad1f1b09 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -17,7 +17,6 @@
 
 #include "pair_reaxc_kokkos.h"
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
@@ -27,9 +26,6 @@
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "neigh_list_kokkos.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
 #include "math_const.h"
 #include "math_special.h"
 #include "memory_kokkos.h"
@@ -38,7 +34,6 @@
 #include "reaxc_defs.h"
 #include "reaxc_lookup.h"
 #include "reaxc_tool_box.h"
-#include "modify.h"
 
 
 #define TEAMSIZE 128
diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp
index dbd45747f0..e85afa362f 100644
--- a/src/KOKKOS/pair_sw_kokkos.cpp
+++ b/src/KOKKOS/pair_sw_kokkos.cpp
@@ -17,9 +17,6 @@
 
 #include "pair_sw_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "kokkos.h"
 #include "pair_kokkos.h"
 #include "atom_kokkos.h"
@@ -30,7 +27,6 @@
 #include "memory_kokkos.h"
 #include "neighbor.h"
 #include "neigh_list_kokkos.h"
-#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 #include "math_const.h"
diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp
index 01966d708a..5ee24ad479 100644
--- a/src/KOKKOS/pair_table_kokkos.cpp
+++ b/src/KOKKOS/pair_table_kokkos.cpp
@@ -16,14 +16,10 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_table_kokkos.h"
-#include <mpi.h>
-#include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom.h"
 #include "force.h"
-#include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp
index 7c2d20c68d..daebeda8db 100644
--- a/src/KOKKOS/pair_table_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_table_rx_kokkos.cpp
@@ -18,7 +18,6 @@
 #include "pair_table_rx_kokkos.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom.h"
diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp
index b68af84425..b360b20ef3 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_kokkos.cpp
@@ -17,9 +17,6 @@
 
 #include "pair_tersoff_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
@@ -27,9 +24,6 @@
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "neigh_list_kokkos.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
 #include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
index b6921179c0..81ef486999 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
@@ -17,9 +17,6 @@
 
 #include "pair_tersoff_mod_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
 #include "comm.h"
@@ -27,9 +24,6 @@
 #include "neighbor.h"
 #include "neigh_request.h"
 #include "neigh_list_kokkos.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
 #include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
index 60ff0a7269..4593f32e36 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
@@ -17,8 +17,6 @@
 
 #include "pair_tersoff_zbl_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "atom_kokkos.h"
@@ -28,8 +26,6 @@
 #include "neigh_request.h"
 #include "neigh_list_kokkos.h"
 #include "update.h"
-#include "integrate.h"
-#include "respa.h"
 #include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp
index febb171c83..614d3334d5 100644
--- a/src/KOKKOS/pair_vashishta_kokkos.cpp
+++ b/src/KOKKOS/pair_vashishta_kokkos.cpp
@@ -17,8 +17,6 @@
 
 #include "pair_vashishta_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "kokkos.h"
 #include "pair_kokkos.h"
@@ -28,9 +26,7 @@
 #include "force.h"
 #include "comm.h"
 #include "memory_kokkos.h"
-#include "neighbor.h"
 #include "neigh_list_kokkos.h"
-#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 #include "math_const.h"
diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp
index acfeb2fbdc..6dfffd4a54 100644
--- a/src/KOKKOS/pair_yukawa_kokkos.cpp
+++ b/src/KOKKOS/pair_yukawa_kokkos.cpp
@@ -17,24 +17,19 @@
 
 #include "pair_yukawa_kokkos.h"
 #include <cmath>
-#include <cstdlib>
 #include "kokkos.h"
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp
index 0f21331266..5697dd5b00 100644
--- a/src/KOKKOS/pair_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_zbl_kokkos.cpp
@@ -17,19 +17,14 @@
 
 #include "pair_zbl_kokkos.h"
 #include <cmath>
-#include <cstdio>
-#include <cstdlib>
 #include <cstring>
 #include "atom_kokkos.h"
-#include "comm.h"
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "update.h"
-#include "integrate.h"
 #include "respa.h"
-#include "math_const.h"
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
@@ -39,7 +34,6 @@
 // "The Stopping and Range of Ions in Matter" volume 1, Pergamon, 1985.
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace PairZBLConstants;
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp
index 1842524e23..3e70602f67 100644
--- a/src/KOKKOS/pppm_kokkos.cpp
+++ b/src/KOKKOS/pppm_kokkos.cpp
@@ -17,9 +17,6 @@
 
 #include "pppm_kokkos.h"
 #include <mpi.h>
-#include <cstring>
-#include <cstdio>
-#include <cstdlib>
 #include <cmath>
 #include "atom_kokkos.h"
 #include "comm.h"
@@ -27,8 +24,6 @@
 #include "neighbor.h"
 #include "force.h"
 #include "pair.h"
-#include "bond.h"
-#include "angle.h"
 #include "domain.h"
 #include "fft3d_wrap.h"
 #include "remap_wrap.h"
diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp
index a5734f6ba7..b28230290e 100644
--- a/src/KOKKOS/region_block_kokkos.cpp
+++ b/src/KOKKOS/region_block_kokkos.cpp
@@ -12,10 +12,6 @@
 ------------------------------------------------------------------------- */
 
 #include "region_block_kokkos.h"
-#include <cstdlib>
-#include <cstring>
-#include "domain.h"
-#include "force.h"
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 
diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp
index d555b74d23..2d2f0a9815 100644
--- a/src/KOKKOS/verlet_kokkos.cpp
+++ b/src/KOKKOS/verlet_kokkos.cpp
@@ -12,11 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "verlet_kokkos.h"
-#include <cstring>
 #include "neighbor.h"
 #include "domain.h"
 #include "comm.h"
-#include "atom.h"
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 #include "force.h"
@@ -29,15 +27,10 @@
 #include "output.h"
 #include "update.h"
 #include "modify.h"
-#include "compute.h"
-#include "fix.h"
 #include "timer.h"
 #include "memory_kokkos.h"
-#include "error.h"
 #include "kokkos.h"
 
-#include <ctime>
-
 using namespace LAMMPS_NS;
 
 template<class ViewA, class ViewB>

From 658cda9b670da84e66a695d4f98364ac5202c4f4 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Tue, 16 Jul 2019 15:02:24 -0500
Subject: [PATCH 484/760] Updated kim_query documentation to new format

---
 doc/src/kim_commands.txt | 69 +++++++++++++++++++++++++++-------------
 1 file changed, 47 insertions(+), 22 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index a6551734f1..46e437a871 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -35,8 +35,7 @@ kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657
 kim_interactions C H O
 kim_init Sim_LAMMPS_IFF_OtherInfo_AuthorList_Year_Species__SM_064312669787_000 real
 kim_interactions fixed_types
-kim_query a0 get_lattice_constant_fcc species=\["Al"\] units=\["angstrom"\] :pre
-
+kim_query a0 get_lattice_constant_cubic crystal=\["fcc"\] species=\["Al"\] units=\["angstrom"\] :pre
 
 [Description:]
 
@@ -104,16 +103,12 @@ The URL for the Model Page is constructed from the
 "extended KIM ID"_https://openkim.org/about-kim-ids/ of the IM:
 
 https://openkim.org/id/extended_KIM_ID
-or
-https://openkim.org/id/short_KIM_ID
 :pre
 
 For example for the Stillinger-Weber potential
 listed above the Model Page is located at:
 
 "https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005"_https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005
-or
-"https://openkim.org/id/MO_405512056662_005"_https://openkim.org/id/MO_405512056662_005
 :pre
 
 See the "current list of KIM PMs and SMs archived in OpenKIM"_https://openkim.org/browse/models/by-species.
@@ -354,16 +349,34 @@ of the IM set by {kim_init} for material properties archived in
 "OpenKIM"_https://openkim.org.  The {kim_query} command must be preceded
 by a {kim_init} command. The result of the query is stored in a
 "string style variable"_variable.html, the name of which is given as the first
-argument of the {kim_query command}.  The second required argument
-{query_function} is the name of the query function to be called
-(e.g. {get_lattice_constant_fcc}).
-All following arguments are parameters handed over to the web query
-in the format {keyword=value}.  The list of supported keywords and
-the type and format of their values depend on the query function
-used.
+argument of the {kim_query command}.  (For the case of multiple
+return values, the optional {split} keyword can be used after the
+variable name to separate the results into multiple variables; see
+the "example"_#split_example below.)
+The second required argument {query_function} is the name of the
+query function to be called (e.g. {get_lattice_constant_cubic}).
+All following "arguments"_Commands_parse.html are parameters handed over to
+the web query in the format {keyword=value}, where {value} is always
+an array of one or more comma-separated items in brackets.
+The list of supported keywords and the type and format of their values
+depend on the query function used. The current list of query functions
+is available on the OpenKIM webpage at
+"https://openkim.org/doc/repository/kim-query"_https://openkim.org/doc/repository/kim-query.
 
-NOTE: The current list of supported query functions is available on the OpenKIM
-webpage at "https://query.openkim.org"_https://query.openkim.org/
+NOTE: All query functions require the {model} keyword, which identifies
+the IM whose predictions are being queried. This keyword is automatically
+generated by {kim_query} based on the IM set in {kim_init} and must not
+be specified as an argument to {kim_query}.
+
+NOTE: Each {query_function} is associated with a default method (implemented
+as a "KIM Test"_https://openkim.org/getting-started/kim-tests/)
+used to compute this property. In cases where there are multiple
+methods in OpenKIM for computing a property, a {method} keyword can
+be provided to select the method of choice.  See the
+"query documentation"_https://openkim.org/doc/repository/kim-query
+to see which methods are available for a given {query function}.
+
+{kim_query} Usage Examples and Further Clarifications: :h6
 
 The data obtained by {kim_query} commands can be used as part of the setup
 or analysis phases of LAMMPS simulations. Some examples are given below.
@@ -372,7 +385,7 @@ or analysis phases of LAMMPS simulations. Some examples are given below.
 
 kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
 boundary         p p p
-kim_query        a0 get_lattice_constant_fcc species=\["Al"\] units=\["angstrom"\]
+kim_query        a0 get_lattice_constant_cubic crystal=\["fcc"\] species=\["Al"\] units=\["angstrom"\]
 lattice          fcc $\{a0\}
 ... :pre
 
@@ -389,11 +402,12 @@ Note that in {unit_conversion_mode} the results obtained from a
 For example, in the above script, the lattice command would need to be
 changed to: "lattice fcc $\{a0\}*$\{_u_distance\}".
 
+:link(split_example)
 [Define an equilibrium hcp crystal]
 
 kim_init         EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal
 boundary         p p p
-kim_query        latconst split get_lattice_constant_hcp species=\["Zr"\] units=\["angstrom"\]
+kim_query        latconst split get_lattice_constant_hexagonal crystal=\["hcp"\] species=\["Zr"\] units=\["angstrom"\]
 variable         a0 equal latconst_1
 variable         c0 equal latconst_2
 variable         c_to_a equal $\{c0\}/$\{a0\}
@@ -414,16 +428,27 @@ the returned values is determined by the type of query performed.
 
 kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
 boundary         p p p
-kim_query        a0 get_lattice_constant_fcc species=\["Al"\] units=\["angstrom"\]
-kim_query        alpha get_linear_thermal_expansion_fcc species=\["Al"\] units=\{"1/K"\}
+kim_query        a0 get_lattice_constant_cubic crystal=\["fcc"\] species=\["Al"\] units=\["angstrom"\]
+kim_query        alpha get_linear_thermal_expansion_constant_cubic  crystal=\["fcc"\] species=\["Al"\] units=\{"1/K"\} temperature=[293.15] temperature_units=["K"]
 variable         DeltaT equal 300
 lattice          fcc $\{a0\}*$\{alpha\}*$\{DeltaT\}
 ... :pre
 
 As in the previous example, the equilibrium lattice constant is obtained
 for the Ercolessi and Adams (1994) potential. However, in this case the
-crystal is scaled to the appropriate lattice constant at 300 K by using
-the linear thermal expansion coefficient predicted by the potential.
+crystal is scaled to the appropriate lattice constant at room temperature
+(293.15 K) by using the linear thermal expansion constant predicted by the
+potential.
+
+NOTE: When passing numerical values as arguments (as in the case
+of the temperature in the above example) it is also possible to pass a
+tolerance indicating how close to the value is considered a match.
+If no tolerance is passed a default value is used. If multiple results
+are returned (indicating that the tolerance is too large), {kim_query}
+will return an error. See the
+"query documentation"_https://openkim.org/doc/repository/kim-query
+to see which numerical arguments and tolerances are available for a
+given {query function}.
 
 [Compute defect formation energy]
 
@@ -432,7 +457,7 @@ kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
 ... Build fcc crystal containing some defect and compute the total energy
 ... which is stored in the variable {Etot}
 ...
-kim_query        Ec get_cohesive_energy_fcc species=\["Al"\] units=\["eV"\]
+kim_query        Ec get_cohesive_energy_cubic crystal=\["fcc"\] species=\["Al"\] units=\["eV"\]
 variable         Eform equal $\{Etot\} - count(all)*$\{Ec\}
 ... :pre
 

From b61b48235b3e3551a6ad71e188995d6532a5a622 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Tue, 16 Jul 2019 15:19:28 -0500
Subject: [PATCH 485/760] Updated openkim.org documentation URLs to new /doc/*
 locations

---
 doc/src/kim_commands.txt | 19 ++++++++++---------
 1 file changed, 10 insertions(+), 9 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 46e437a871..7c88fd084a 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -57,17 +57,17 @@ Reliability :h5
 
 All content archived in OpenKIM is reviewed by the "KIM Editor"_https://openkim.org/governance/ for quality.
 IMs in OpenKIM are archived with full provenance control. Each is associated with a maintainer responsible for the integrity of the content. All changes are tracked and recorded.
-IMs in OpenKIM are exhaustively tested using "KIM Tests"_https://openkim.org/getting-started/kim-tests/ that compute a host of material properties, and "KIM Verification Checks"_https://openkim.org/about-verification-checks/ that provide the user with information on various aspects of the IM behavior and coding correctness. This information is displayed on the IM's page accessible through the  "OpenKIM browse interface"_https://openkim.org/browse. :ul
+IMs in OpenKIM are exhaustively tested using "KIM Tests"_https://openkim.org/doc/evaluation/kim-tests/ that compute a host of material properties, and "KIM Verification Checks"_https://openkim.org/doc/evaluation/kim-verification-checks/ that provide the user with information on various aspects of the IM behavior and coding correctness. This information is displayed on the IM's page accessible through the  "OpenKIM browse interface"_https://openkim.org/browse. :ul
 
 Reproducibility :h5
 
-Each IM in OpenKIM is issued a unique identifier ("KIM ID"_https://openkim.org/about-kim-ids/), which includes a version number (last three digits).  Any changes that can result in different numerical values lead to a version increment in the KIM ID. This makes it possible to reproduce simulations since the specific version of a specific IM used can be retrieved using its KIM ID.
+Each IM in OpenKIM is issued a unique identifier ("KIM ID"_https://openkim.org/doc/schema/kim-ids/), which includes a version number (last three digits).  Any changes that can result in different numerical values lead to a version increment in the KIM ID. This makes it possible to reproduce simulations since the specific version of a specific IM used can be retrieved using its KIM ID.
 OpenKIM is a member organization of "DataCite"_https://datacite.org/ and issues digital object identifiers (DOIs) to all IMs archived in OpenKIM. This makes it possible to cite the IM code used in a simulation in a publications to give credit to the developers and further facilitate reproducibility. :ul
 
 Convenience :h5
 
 IMs in OpenKIM are distributed in binary form along with LAMMPS and can be used in a LAMMPS input script simply by providing their KIM ID in the {kim_init} command documented on this page.
-The {kim_query} web query tool provides the ability to use the predictions of IMs for supported material properties (computed via "KIM Tests"_https://openkim.org/getting-started/kim-tests/) as part of a LAMMPS input script setup and analysis.
+The {kim_query} web query tool provides the ability to use the predictions of IMs for supported material properties (computed via "KIM Tests"_https://openkim.org/doc/evaluation/kim-tests/) as part of a LAMMPS input script setup and analysis.
 Support is provided for unit conversion between the "unit style"_units.html used in the LAMMPS input script and the units required by the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the likelihood of errors due to incompatible units.  :ul
 
 :link(IM_types)
@@ -80,10 +80,11 @@ The second type is called a {KIM Simulator Model} (SM). A KIM SM is an IM that i
 
 With these two IM types, OpenKIM can archive and test almost all IMs that
 can be used by LAMMPS. (It is easy to contribute new IMs to OpenKIM, see
-the "upload instructions"_https://openkim.org/getting-started/adding-content/.)
+the "upload instructions"_https://openkim.org/doc/repository/adding-content/.)
 
 OpenKIM IMs are uniquely identified by a
-"KIM ID"_https://openkim.org/about-kim-ids/. The extended KIM ID consists of
+"KIM ID"_https://openkim.org/doc/schema/kim-ids/.
+The extended KIM ID consists of
 a human-readable prefix identifying the type of IM, authors, publication year,
 and supported species, separated by two underscores from the KIM ID itself,
 which begins with an IM code
@@ -100,7 +101,7 @@ authorship and citation information, test and verification check results,
 visualizations of results, a wiki with documentation and user comments, and
 access to raw files, and other information.
 The URL for the Model Page is constructed from the
-"extended KIM ID"_https://openkim.org/about-kim-ids/ of the IM:
+"extended KIM ID"_https://openkim.org/doc/schema/kim-ids/ of the IM:
 
 https://openkim.org/id/extended_KIM_ID
 :pre
@@ -141,7 +142,7 @@ would not include {units} and {atom_style} commands.
 
 The required arguments of {kim_init} are the {model} name of the
 IM to be used in the simulation (for an IM archived in OpenKIM this is
-its "extended KIM ID"_https://openkim.org/about-kim-ids/), and
+its "extended KIM ID"_https://openkim.org/doc/schema/kim-ids/, and
 the {user_units}, which are the LAMMPS "units style"_units.html used
 in the input script.  (Any dimensioned numerical values in the input
 script and values read in from files are expected to be in the
@@ -219,7 +220,7 @@ _u_density :pre
 If desired, the input script can be designed to work with these conversion
 factors so that the script will work without change with any OpenKIM IM.
 (This approach is used in the
-"OpenKIM Testing Framework"_https://openkim.org/getting-started/kim-tests/.)
+"OpenKIM Testing Framework"_https://openkim.org/doc/evaluation/kim-tests/.)
 For example, the script given above for the cohesive energy of fcc Al
 can be rewritten to work with any IM regardless of units. The following
 script constructs an fcc lattice with a lattice parameter defined in
@@ -369,7 +370,7 @@ generated by {kim_query} based on the IM set in {kim_init} and must not
 be specified as an argument to {kim_query}.
 
 NOTE: Each {query_function} is associated with a default method (implemented
-as a "KIM Test"_https://openkim.org/getting-started/kim-tests/)
+as a "KIM Test"_https://openkim.org/doc/evaluation/kim-tests/)
 used to compute this property. In cases where there are multiple
 methods in OpenKIM for computing a property, a {method} keyword can
 be provided to select the method of choice.  See the

From 5b4f77b919b251ba8130abb9b15946999f738faa Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Tue, 16 Jul 2019 16:20:48 -0500
Subject: [PATCH 486/760] kim_query check for explicit 'model=' key in
 arguments (give error if present).

---
 src/KIM/kim_query.cpp | 11 +++++++++--
 1 file changed, 9 insertions(+), 2 deletions(-)

diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index 6e77b8f859..dc8d0544f6 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -113,6 +113,13 @@ void KimQuery::command(int narg, char **arg)
     narg--;
   }
   function = arg[1];
+  for (int i = 2; i < narg; ++i)
+  {
+    if (0 == strncmp("model=",arg[i], 6)) {
+      error->all(FLERR,"Illegal 'model' key in kim_query command");
+    }
+  }
+
 
 #if defined(LMP_KIM_CURL)
 
@@ -258,9 +265,9 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
 
   if (value[0] == '[') {
     int len = strlen(value)-1;
-    if (value[len-1] == ']') {
+    if (value[len] == ']') {
       retval = new char[len];
-      value[len-1] = '\0';
+      value[len] = '\0';
       strcpy(retval,value+1);
     } else {
       retval = new char[len+2];

From 354f4d19fd67094ca50ef83cb627abdf85f9a087 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Tue, 16 Jul 2019 22:11:23 -0500
Subject: [PATCH 487/760] Update to kim-api-2.1.0 release

---
 cmake/Modules/Packages/KIM.cmake | 6 ++----
 1 file changed, 2 insertions(+), 4 deletions(-)

diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
index 5803ea23c4..5c0b8e2ee8 100644
--- a/cmake/Modules/Packages/KIM.cmake
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -21,10 +21,8 @@ if(PKG_KIM)
     enable_language(Fortran)
     include(ExternalProject)
     ExternalProject_Add(kim_build
-      GIT_REPOSITORY https://github.com/openkim/kim-api.git
-      GIT_TAG SimulatorModels
-      #URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz
-      #URL_MD5 537d9c0abd30f85b875ebb584f9143fa
+      URL https://s3.openkim.org/kim-api/kim-api-2.1.0.txz
+      URL_MD5 9ada58e677a545a1987b1ecb98e39d7e
       BINARY_DIR build
       CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
                  -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}

From 06275b03c06f3615d6442ef9243a41ffecbcae19 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Jul 2019 15:46:39 -0400
Subject: [PATCH 488/760] refactor FFT handling in CMake module for KSPACE.

This also improves the FFT info output in the PPPM styles
---
 cmake/CMakeLists.txt                |  7 ++++++-
 cmake/Modules/Packages/KSPACE.cmake | 28 ++++++++++++++++------------
 src/KOKKOS/pppm_kokkos.cpp          | 10 ++--------
 src/KSPACE/pppm.cpp                 | 10 ++--------
 src/KSPACE/pppm.h                   | 11 +++++++++++
 src/KSPACE/pppm_disp.cpp            | 10 ++--------
 src/KSPACE/pppm_disp.h              | 10 ++++++++++
 7 files changed, 49 insertions(+), 37 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index bde36aa896..4b528f280e 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -673,5 +673,10 @@ if(PKG_KOKKOS)
   message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")
 endif()
 if(PKG_KSPACE)
-  message(STATUS "Using ${FFT} as FFT")
+  message(STATUS "Using ${FFT} as primary FFT library")
+  if(FFT_SINGLE)
+    message(STATUS "Using single precision FFTs")
+  else()
+    message(STATUS "Using double precision FFTs")
+  endif()
 endif()
diff --git a/cmake/Modules/Packages/KSPACE.cmake b/cmake/Modules/Packages/KSPACE.cmake
index 6938a93a36..63c42baf2d 100644
--- a/cmake/Modules/Packages/KSPACE.cmake
+++ b/cmake/Modules/Packages/KSPACE.cmake
@@ -1,5 +1,5 @@
 if(PKG_KSPACE)
-  option(FFT_SINGLE "Use single precision FFT instead of double" OFF)
+  option(FFT_SINGLE "Use single precision FFTs instead of double precision FFTs" OFF)
   set(FFTW "FFTW3")
   if(FFT_SINGLE)
     set(FFTW "FFTW3F")
@@ -7,26 +7,30 @@ if(PKG_KSPACE)
   endif()
   find_package(${FFTW} QUIET)
   if(${FFTW}_FOUND)
-    set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package")
+    set(FFT "FFTW3" CACHE STRING "FFT library for KSPACE package")
   else()
     set(FFT "KISS" CACHE STRING "FFT library for KSPACE package")
   endif()
-  set(FFT_VALUES KISS ${FFTW} MKL)
+  set(FFT_VALUES KISS FFTW3 MKL)
   set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES})
   validate_option(FFT FFT_VALUES)
   string(TOUPPER ${FFT} FFT)
-  if(NOT FFT STREQUAL "KISS")
-    find_package(${FFT} REQUIRED)
-    if(NOT FFT STREQUAL "FFTW3F")
-      add_definitions(-DFFT_FFTW)
-    else()
-      add_definitions(-DFFT_${FFT})
-    endif()
-    include_directories(${${FFT}_INCLUDE_DIRS})
-    list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES})
+
+  if(FFT STREQUAL "FFTW3")
+    find_package(${FFTW} REQUIRED)
+    add_definitions(-DFFT_FFTW3)
+    include_directories(${${FFTW}_INCLUDE_DIRS})
+    list(APPEND LAMMPS_LINK_LIBS ${${FFTW}_LIBRARIES})
+  elseif(FFT STREQUAL "MKL")
+    find_package(MKL REQUIRED)
+    add_definitions(-DFFT_MKL)
+    include_directories(${MKL_INCLUDE_DIRS})
+    list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})
   else()
+    # last option is KISSFFT
     add_definitions(-DFFT_KISS)
   endif()
+
   set(FFT_PACK "array" CACHE STRING "Optimization for FFT")
   set(FFT_PACK_VALUES array pointer memcpy)
   set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES})
diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp
index 7c01adc510..c9c0d6d1d4 100644
--- a/src/KOKKOS/pppm_kokkos.cpp
+++ b/src/KOKKOS/pppm_kokkos.cpp
@@ -306,12 +306,6 @@ void PPPMKokkos<DeviceType>::init()
 
   if (me == 0) {
 
-#ifdef FFT_SINGLE
-    const char fft_prec[] = "single";
-#else
-    const char fft_prec[] = "double";
-#endif
-
     if (screen) {
       fprintf(screen,"  G vector (1/distance) = %g\n",g_ewald);
       fprintf(screen,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
@@ -320,7 +314,7 @@ void PPPMKokkos<DeviceType>::init()
               estimated_accuracy);
       fprintf(screen,"  estimated relative force accuracy = %g\n",
               estimated_accuracy/two_charge_force);
-      fprintf(screen,"  using %s precision FFTs\n",fft_prec);
+      fprintf(screen,"  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
       fprintf(screen,"  3d grid and FFT values/proc = %d %d\n",
               ngrid_max,nfft_both_max);
     }
@@ -332,7 +326,7 @@ void PPPMKokkos<DeviceType>::init()
               estimated_accuracy);
       fprintf(logfile,"  estimated relative force accuracy = %g\n",
               estimated_accuracy/two_charge_force);
-      fprintf(logfile,"  using %s precision FFTs\n",fft_prec);
+      fprintf(logfile,"  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
       fprintf(logfile,"  3d grid and FFT values/proc = %d %d\n",
               ngrid_max,nfft_both_max);
     }
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 53c18804a5..1abb19e947 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -350,12 +350,6 @@ void PPPM::init()
 
   if (me == 0) {
 
-#ifdef FFT_SINGLE
-    const char fft_prec[] = "single";
-#else
-    const char fft_prec[] = "double";
-#endif
-
     if (screen) {
       fprintf(screen,"  G vector (1/distance) = %g\n",g_ewald);
       fprintf(screen,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
@@ -364,7 +358,7 @@ void PPPM::init()
               estimated_accuracy);
       fprintf(screen,"  estimated relative force accuracy = %g\n",
               estimated_accuracy/two_charge_force);
-      fprintf(screen,"  using %s precision FFTs\n",fft_prec);
+      fprintf(screen,"  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
       fprintf(screen,"  3d grid and FFT values/proc = %d %d\n",
               ngrid_max,nfft_both_max);
     }
@@ -376,7 +370,7 @@ void PPPM::init()
               estimated_accuracy);
       fprintf(logfile,"  estimated relative force accuracy = %g\n",
               estimated_accuracy/two_charge_force);
-      fprintf(logfile,"  using %s precision FFTs\n",fft_prec);
+      fprintf(logfile,"  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
       fprintf(logfile,"  3d grid and FFT values/proc = %d %d\n",
               ngrid_max,nfft_both_max);
     }
diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h
index 1ce1a0d666..6426b9c22d 100644
--- a/src/KSPACE/pppm.h
+++ b/src/KSPACE/pppm.h
@@ -23,11 +23,22 @@ KSpaceStyle(pppm,PPPM)
 #include "lmptype.h"
 #include <mpi.h>
 
+#if defined(FFT_FFTW3)
+#define LMP_FFT_LIB "FFTW3"
+#elif defined(FFT_MKL)
+#define LMP_FFT_LIB "MKL FFT"
+#else
+#define LMP_FFT_LIB "KISS FFT"
+#endif
+
 #ifdef FFT_SINGLE
 typedef float FFT_SCALAR;
+#define LMP_FFT_PREC "single"
 #define MPI_FFT_SCALAR MPI_FLOAT
 #else
+
 typedef double FFT_SCALAR;
+#define LMP_FFT_PREC "double"
 #define MPI_FFT_SCALAR MPI_DOUBLE
 #endif
 
diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp
index 45dce0895b..ba0e85bbba 100644
--- a/src/KSPACE/pppm_disp.cpp
+++ b/src/KSPACE/pppm_disp.cpp
@@ -474,12 +474,6 @@ void PPPMDisp::init()
     MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
 
     if (me == 0) {
-    #ifdef FFT_SINGLE
-      const char fft_prec[] = "single";
-    #else
-      const char fft_prec[] = "double";
-    #endif
-
       if (screen) {
         fprintf(screen,"  Coulomb G vector (1/distance)= %g\n",g_ewald);
         fprintf(screen,"  Coulomb grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
@@ -488,7 +482,7 @@ void PPPMDisp::init()
                 acc);
         fprintf(screen,"  Coulomb estimated relative force accuracy = %g\n",
                 acc/two_charge_force);
-        fprintf(screen,"  using %s precision FFTs\n",fft_prec);
+        fprintf(screen,"  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
         fprintf(screen,"  3d grid and FFT values/proc = %d %d\n",
                 ngrid_max, nfft_both_max);
       }
@@ -501,7 +495,7 @@ void PPPMDisp::init()
                 acc);
         fprintf(logfile,"  Coulomb estimated relative force accuracy = %g\n",
                 acc/two_charge_force);
-        fprintf(logfile,"  using %s precision FFTs\n",fft_prec);
+        fprintf(logfile,"  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
         fprintf(logfile,"  3d grid and FFT values/proc = %d %d\n",
                 ngrid_max, nfft_both_max);
       }
diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h
index ccbeb60f3c..8674669274 100644
--- a/src/KSPACE/pppm_disp.h
+++ b/src/KSPACE/pppm_disp.h
@@ -23,11 +23,21 @@ KSpaceStyle(pppm/disp,PPPMDisp)
 #include "lmptype.h"
 #include <mpi.h>
 
+#if defined(FFT_FFTW3)
+#define LMP_FFT_LIB "FFTW3"
+#elif defined(FFT_MKL)
+#define LMP_FFT_LIB "MKL FFT"
+#else
+#define LMP_FFT_LIB "KISS FFT"
+#endif
+
 #ifdef FFT_SINGLE
 typedef float FFT_SCALAR;
+#define LMP_FFT_PREC "single"
 #define MPI_FFT_SCALAR MPI_FLOAT
 #else
 typedef double FFT_SCALAR;
+#define LMP_FFT_PREC "double"
 #define MPI_FFT_SCALAR MPI_DOUBLE
 #endif
 

From bcf600d7814df4eefe4b73d3de7ac344a8decc16 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Jul 2019 15:47:28 -0400
Subject: [PATCH 489/760] let CMake configuration default to Release with debug
 settings

this way we can more easily get detailed stack traces from people compiling with CMake
---
 cmake/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 4b528f280e..0f99cc6274 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -37,7 +37,7 @@ include(PreventInSourceBuilds)
 
 if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
   #release comes with -O3 by default
-  set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
+  set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
 endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
 string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
 

From 02b0fb454f7adbb412ea3d2fd7d324ff5004446b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Jul 2019 16:34:43 -0400
Subject: [PATCH 490/760] include rmass[] in border communication. will
 otherwise trigger issues with fix shake.

---
 src/PERI/atom_vec_peri.cpp | 11 ++++++++++-
 src/atom_vec_ellipsoid.cpp | 11 ++++++++++-
 2 files changed, 20 insertions(+), 2 deletions(-)

diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp
index 64ce323a3f..c4fa0bd43b 100644
--- a/src/PERI/atom_vec_peri.cpp
+++ b/src/PERI/atom_vec_peri.cpp
@@ -55,7 +55,7 @@ AtomVecPeri::AtomVecPeri(LAMMPS *lmp) : AtomVec(lmp)
   comm_f_only = 1;
   size_forward = 4;
   size_reverse = 3;
-  size_border = 11;
+  size_border = 12;
   size_velocity = 3;
   size_data_atom = 7;
   size_data_vel = 4;
@@ -357,6 +357,7 @@ int AtomVecPeri::pack_border(int n, int *list, double *buf,
       buf[m++] = ubuf(type[j]).d;
       buf[m++] = ubuf(mask[j]).d;
       buf[m++] = vfrac[j];
+      buf[m++] = rmass[j];
       buf[m++] = s0[j];
       buf[m++] = x0[j][0];
       buf[m++] = x0[j][1];
@@ -381,6 +382,7 @@ int AtomVecPeri::pack_border(int n, int *list, double *buf,
       buf[m++] = ubuf(type[j]).d;
       buf[m++] = ubuf(mask[j]).d;
       buf[m++] = vfrac[j];
+      buf[m++] = rmass[j];
       buf[m++] = s0[j];
       buf[m++] = x0[j][0];
       buf[m++] = x0[j][1];
@@ -414,6 +416,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf,
       buf[m++] = ubuf(type[j]).d;
       buf[m++] = ubuf(mask[j]).d;
       buf[m++] = vfrac[j];
+      buf[m++] = rmass[j];
       buf[m++] = s0[j];
       buf[m++] = x0[j][0];
       buf[m++] = x0[j][1];
@@ -442,6 +445,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf,
         buf[m++] = ubuf(type[j]).d;
         buf[m++] = ubuf(mask[j]).d;
         buf[m++] = vfrac[j];
+        buf[m++] = rmass[j];
         buf[m++] = s0[j];
         buf[m++] = x0[j][0];
         buf[m++] = x0[j][1];
@@ -463,6 +467,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf,
         buf[m++] = ubuf(type[j]).d;
         buf[m++] = ubuf(mask[j]).d;
         buf[m++] = vfrac[j];
+        buf[m++] = rmass[j];
         buf[m++] = s0[j];
         buf[m++] = x0[j][0];
         buf[m++] = x0[j][1];
@@ -497,6 +502,7 @@ int AtomVecPeri::pack_border_hybrid(int n, int *list, double *buf)
   for (i = 0; i < n; i++) {
     j = list[i];
     buf[m++] = vfrac[j];
+    buf[m++] = rmass[j];
     buf[m++] = s0[j];
     buf[m++] = x0[j][0];
     buf[m++] = x0[j][1];
@@ -522,6 +528,7 @@ void AtomVecPeri::unpack_border(int n, int first, double *buf)
     type[i] = (int) ubuf(buf[m++]).i;
     mask[i] = (int) ubuf(buf[m++]).i;
     vfrac[i] = buf[m++];
+    rmass[i] = buf[m++];
     s0[i] = buf[m++];
     x0[i][0] = buf[m++];
     x0[i][1] = buf[m++];
@@ -551,6 +558,7 @@ void AtomVecPeri::unpack_border_vel(int n, int first, double *buf)
     type[i] = (int) ubuf(buf[m++]).i;
     mask[i] = (int) ubuf(buf[m++]).i;
     vfrac[i] = buf[m++];
+    rmass[i] = buf[m++];
     s0[i] = buf[m++];
     x0[i][0] = buf[m++];
     x0[i][1] = buf[m++];
@@ -576,6 +584,7 @@ int AtomVecPeri::unpack_border_hybrid(int n, int first, double *buf)
   last = first + n;
   for (i = first; i < last; i++) {
     vfrac[i] = buf[m++];
+    rmass[i] = buf[m++];
     s0[i] = buf[m++];
     x0[i][0] = buf[m++];
     x0[i][1] = buf[m++];
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index 455e4f192f..7bb29bd6bc 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -41,7 +41,7 @@ AtomVecEllipsoid::AtomVecEllipsoid(LAMMPS *lmp) : AtomVec(lmp)
   comm_x_only = comm_f_only = 0;
   size_forward = 7;
   size_reverse = 6;
-  size_border = 14;
+  size_border = 15;
   size_velocity = 6;
   size_data_atom = 7;
   size_data_vel = 7;
@@ -544,6 +544,7 @@ int AtomVecEllipsoid::pack_border(int n, int *list, double *buf,
       buf[m++] = ubuf(tag[j]).d;
       buf[m++] = ubuf(type[j]).d;
       buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = rmass[j];
       if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
       else {
         buf[m++] = ubuf(1).d;
@@ -576,6 +577,7 @@ int AtomVecEllipsoid::pack_border(int n, int *list, double *buf,
       buf[m++] = ubuf(tag[j]).d;
       buf[m++] = ubuf(type[j]).d;
       buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = rmass[j];
       if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
       else {
         buf[m++] = ubuf(1).d;
@@ -618,6 +620,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf,
       buf[m++] = ubuf(tag[j]).d;
       buf[m++] = ubuf(type[j]).d;
       buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = rmass[j];
       if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
       else {
         buf[m++] = ubuf(1).d;
@@ -657,6 +660,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf,
         buf[m++] = ubuf(tag[j]).d;
         buf[m++] = ubuf(type[j]).d;
         buf[m++] = ubuf(mask[j]).d;
+        buf[m++] = rmass[j];
         if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
         else {
           buf[m++] = ubuf(1).d;
@@ -689,6 +693,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf,
         buf[m++] = ubuf(tag[j]).d;
         buf[m++] = ubuf(type[j]).d;
         buf[m++] = ubuf(mask[j]).d;
+        buf[m++] = rmass[j];
         if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
         else {
           buf[m++] = ubuf(1).d;
@@ -735,6 +740,7 @@ int AtomVecEllipsoid::pack_border_hybrid(int n, int *list, double *buf)
   m = 0;
   for (i = 0; i < n; i++) {
     j = list[i];
+    buf[m++] = rmass[j];
     if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
     else {
       buf[m++] = ubuf(1).d;
@@ -769,6 +775,7 @@ void AtomVecEllipsoid::unpack_border(int n, int first, double *buf)
     tag[i] = (tagint) ubuf(buf[m++]).i;
     type[i] = (int) ubuf(buf[m++]).i;
     mask[i] = (int) ubuf(buf[m++]).i;
+    rmass[i] = buf[m++];
     ellipsoid[i] = (int) ubuf(buf[m++]).i;
     if (ellipsoid[i] == 0) ellipsoid[i] = -1;
     else {
@@ -812,6 +819,7 @@ void AtomVecEllipsoid::unpack_border_vel(int n, int first, double *buf)
     tag[i] = (tagint) ubuf(buf[m++]).i;
     type[i] = (int) ubuf(buf[m++]).i;
     mask[i] = (int) ubuf(buf[m++]).i;
+    rmass[i] = buf[m++];
     ellipsoid[i] = (int) ubuf(buf[m++]).i;
     if (ellipsoid[i] == 0) ellipsoid[i] = -1;
     else {
@@ -854,6 +862,7 @@ int AtomVecEllipsoid::unpack_border_hybrid(int n, int first, double *buf)
   m = 0;
   last = first + n;
   for (i = first; i < last; i++) {
+    rmass[i] = buf[m++];
     ellipsoid[i] = (int) ubuf(buf[m++]).i;
     if (ellipsoid[i] == 0) ellipsoid[i] = -1;
     else {

From 856efa28aab9a140f37875a7ed5df96419280ad0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Jul 2019 19:37:08 -0400
Subject: [PATCH 491/760] fix issue #1568

---
 src/utils.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/utils.cpp b/src/utils.cpp
index bbda22f24c..34e6e6fae6 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -13,6 +13,7 @@
 
 #include <mpi.h>
 #include <cstring>
+#include <cstdlib>
 #include "utils.h"
 #include "lammps.h"
 #include "error.h"

From 60ebc08d0f6da5b9b74011b9728c069cb6973cee Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Wed, 17 Jul 2019 21:49:26 -0600
Subject: [PATCH 492/760] Commit JT 071719 - added doc for read_data spin -
 corrected an error in pack/unpack data hybrid - added mask flags in
 fix_nve_spin::initial_integrate - removed spin renormalization in min_spin
 (was causing a bug)

---
 doc/src/read_data.txt      |  3 ++
 src/SPIN/atom_vec_spin.cpp | 18 +++++------
 src/SPIN/fix_nve_spin.cpp  | 66 +++++++++++++++++++++++---------------
 src/SPIN/min_spin.cpp      |  6 ----
 4 files changed, 53 insertions(+), 40 deletions(-)

diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt
index 62112ea886..5fb91ba797 100644
--- a/doc/src/read_data.txt
+++ b/doc/src/read_data.txt
@@ -565,6 +565,7 @@ molecular: atom-ID molecule-ID atom-type x y z
 peri: atom-ID atom-type volume density x y z
 smd: atom-ID atom-type molecule volume mass kernel-radius contact-radius x y z
 sphere: atom-ID atom-type diameter density x y z
+spin: atom-ID atom-type sp x y z spx spy spz
 template: atom-ID molecule-ID template-index template-atom atom-type x y z
 tri: atom-ID molecule-ID atom-type triangleflag density x y z
 wavepacket: atom-ID atom-type charge spin eradius etag cs_re cs_im x y z
@@ -595,6 +596,8 @@ mux,muy,muz = components of dipole moment of atom (dipole units)
 q = charge on atom (charge units)
 rho = density (need units) for SPH particles
 spin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)
+sp = norm of magnetic spin of atom (in number of Bohr magnetons)
+spx,spy,spz = components of magnetic spin of atom (adim normalized vector)
 template-atom = which atom within a template molecule the atom is
 template-index = which molecule within the molecule template the atom is part of
 theta = internal temperature of a DPD particle
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index 5b4173509f..8cc38dbc15 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -263,10 +263,10 @@ int AtomVecSpin::pack_comm_hybrid(int n, int *list, double *buf)
   m = 0;
   for (i = 0; i < n; i++) {
     j = list[i];
+    buf[m++] = sp[j][3];
     buf[m++] = sp[j][0];
     buf[m++] = sp[j][1];
     buf[m++] = sp[j][2];
-    buf[m++] = sp[j][3];
   }
   return m;
 }
@@ -321,10 +321,10 @@ int AtomVecSpin::unpack_comm_hybrid(int n, int first, double *buf)
   m = 0;
   last = first + n;
   for (i = first; i < last; i++) {
+    sp[i][3] = buf[m++];
     sp[i][0] = buf[m++];
     sp[i][1] = buf[m++];
     sp[i][2] = buf[m++];
-    sp[i][3] = buf[m++];
   }
   return m;
 }
@@ -524,10 +524,10 @@ int AtomVecSpin::pack_border_hybrid(int n, int *list, double *buf)
   m = 0;
   for (i = 0; i < n; i++) {
     j = list[i];
+    buf[m++] = sp[j][3];
     buf[m++] = sp[j][0];
     buf[m++] = sp[j][1];
     buf[m++] = sp[j][2];
-    buf[m++] = sp[j][3];
   }
 
   return m;
@@ -603,10 +603,10 @@ int AtomVecSpin::unpack_border_hybrid(int n, int first, double *buf)
   m = 0;
   last = first + n;
   for (i = first; i < last; i++) {
+    sp[i][3] = buf[m++];
     sp[i][0] = buf[m++];
     sp[i][1] = buf[m++];
     sp[i][2] = buf[m++];
-    sp[i][3] = buf[m++];
   }
 
   return m;
@@ -894,10 +894,10 @@ void AtomVecSpin::pack_data(double **buf)
 
 int AtomVecSpin::pack_data_hybrid(int i, double *buf)
 {
-  buf[0] = sp[i][0];
-  buf[1] = sp[i][1];
-  buf[2] = sp[i][2];
-  buf[3] = sp[i][3];
+  buf[0] = sp[i][3];
+  buf[1] = sp[i][0];
+  buf[2] = sp[i][1];
+  buf[3] = sp[i][2];
   return 4;
 }
 
@@ -924,7 +924,7 @@ void AtomVecSpin::write_data(FILE *fp, int n, double **buf)
 
 int AtomVecSpin::write_data_hybrid(FILE *fp, double *buf)
 {
-  fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3],buf[4]);
+  fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3]);
   return 4;
 }
 
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index 595ddb0cc2..b992f17cc3 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -312,29 +312,37 @@ void FixNVESpin::initial_integrate(int /*vflag*/)
       comm->forward_comm();
       int i = stack_foot[j];
       while (i >= 0) {
-        ComputeInteractionsSpin(i);
-        AdvanceSingleSpin(i);
-        i = forward_stacks[i];
+        if (mask[i] & groupbit) {
+          ComputeInteractionsSpin(i);
+          AdvanceSingleSpin(i);
+          i = forward_stacks[i];
+	}
       }
     }
     for (int j = nsectors-1; j >= 0; j--) {     // advance quarter s for nlocal
       comm->forward_comm();
       int i = stack_head[j];
       while (i >= 0) {
-        ComputeInteractionsSpin(i);
-        AdvanceSingleSpin(i);
-        i = backward_stacks[i];
+        if (mask[i] & groupbit) {
+          ComputeInteractionsSpin(i);
+          AdvanceSingleSpin(i);
+          i = backward_stacks[i];
+	}
       }
     }
   } else if (sector_flag == 0) {                // serial seq. update
     comm->forward_comm();                       // comm. positions of ghost atoms
     for (int i = 0; i < nlocal; i++){           // advance quarter s for nlocal
-      ComputeInteractionsSpin(i);
-      AdvanceSingleSpin(i);
+      if (mask[i] & groupbit) {
+        ComputeInteractionsSpin(i);
+        AdvanceSingleSpin(i);
+      }
     }
     for (int i = nlocal-1; i >= 0; i--){        // advance quarter s for nlocal
-      ComputeInteractionsSpin(i);
-      AdvanceSingleSpin(i);
+      if (mask[i] & groupbit) {
+        ComputeInteractionsSpin(i);
+        AdvanceSingleSpin(i);
+      }
     }
   } else error->all(FLERR,"Illegal fix NVE/spin command");
 
@@ -357,29 +365,37 @@ void FixNVESpin::initial_integrate(int /*vflag*/)
       comm->forward_comm();
       int i = stack_foot[j];
       while (i >= 0) {
-        ComputeInteractionsSpin(i);
-        AdvanceSingleSpin(i);
-        i = forward_stacks[i];
+        if (mask[i] & groupbit) {
+          ComputeInteractionsSpin(i);
+          AdvanceSingleSpin(i);
+          i = forward_stacks[i];
+	}
       }
     }
     for (int j = nsectors-1; j >= 0; j--) {     // advance quarter s for nlocal
       comm->forward_comm();
       int i = stack_head[j];
       while (i >= 0) {
-        ComputeInteractionsSpin(i);
-        AdvanceSingleSpin(i);
-        i = backward_stacks[i];
+        if (mask[i] & groupbit) {
+          ComputeInteractionsSpin(i);
+          AdvanceSingleSpin(i);
+          i = backward_stacks[i];
+	}
       }
     }
   } else if (sector_flag == 0) {                // serial seq. update
     comm->forward_comm();                       // comm. positions of ghost atoms
     for (int i = 0; i < nlocal; i++){           // advance quarter s for nlocal-1
-      ComputeInteractionsSpin(i);
-      AdvanceSingleSpin(i);
+      if (mask[i] & groupbit) {
+        ComputeInteractionsSpin(i);
+        AdvanceSingleSpin(i);
+      }
     }
     for (int i = nlocal-1; i >= 0; i--){        // advance quarter s for nlocal-1
-      ComputeInteractionsSpin(i);
-      AdvanceSingleSpin(i);
+      if (mask[i] & groupbit) {
+        ComputeInteractionsSpin(i);
+        AdvanceSingleSpin(i);
+      }
     }
   } else error->all(FLERR,"Illegal fix NVE/spin command");
 
@@ -613,11 +629,11 @@ void FixNVESpin::AdvanceSingleSpin(int i)
 
   // renormalization (check if necessary)
 
-  //msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2];
-  //scale = 1.0/sqrt(msq);
-  //sp[i][0] *= scale;
-  //sp[i][1] *= scale;
-  //sp[i][2] *= scale;
+  // msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2];
+  // scale = 1.0/sqrt(msq);
+  // sp[i][0] *= scale;
+  // sp[i][1] *= scale;
+  // sp[i][2] *= scale;
 
   // comm. sp[i] to atoms with same tag (for serial algo)
 
diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp
index 2bddc110e7..dda414ff97 100644
--- a/src/SPIN/min_spin.cpp
+++ b/src/SPIN/min_spin.cpp
@@ -287,12 +287,6 @@ void MinSpin::advance_spins(double dts)
 
     // renormalization (check if necessary)
 
-    msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2];
-    scale = 1.0/sqrt(msq);
-    sp[i][0] *= scale;
-    sp[i][1] *= scale;
-    sp[i][2] *= scale;
-
     // no comm. to atoms with same tag
     // because no need for simplecticity
   }

From 22b73a316fb59f691660ba2c404b1c36a3ce49bc Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Wed, 17 Jul 2019 22:15:23 -0600
Subject: [PATCH 493/760] Commit2 JT 071719 - added 'magnetons' to
 false-positive for doc

---
 doc/utils/sphinx-config/false_positives.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 9a46983539..da5c869075 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1521,6 +1521,7 @@ Magdeburg
 magelec
 Maginn
 magneton
+magnetons
 mainboard
 mainboards
 makefile

From 92518e53f4146abf236a73e5ffed4b5db0b0e37d Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Wed, 17 Jul 2019 22:58:40 -0600
Subject: [PATCH 494/760] Revert "spelling: attempt add file paths to false
 positives"

This reverts commit 0c4af8b820f4d6f559d07086db91a2c1dee67a47.
---
 doc/utils/sphinx-config/conf.py           | 3 ---
 doc/utils/sphinx-config/custom_filters.py | 9 ---------
 2 files changed, 12 deletions(-)
 delete mode 100644 doc/utils/sphinx-config/custom_filters.py

diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py
index 646fbd2e94..29de3af156 100644
--- a/doc/utils/sphinx-config/conf.py
+++ b/doc/utils/sphinx-config/conf.py
@@ -312,6 +312,3 @@ if spelling_spec:
 
     spelling_lang='en_US'
     spelling_word_list_filename='false_positives.txt'
-
-    from custom_filters import PathFilter
-    spelling_filters = [PathFilter]
diff --git a/doc/utils/sphinx-config/custom_filters.py b/doc/utils/sphinx-config/custom_filters.py
deleted file mode 100644
index 3df26854e4..0000000000
--- a/doc/utils/sphinx-config/custom_filters.py
+++ /dev/null
@@ -1,9 +0,0 @@
-class PathFilter(Filter):
-    r"""Filter skipping over simple file paths
-    """
-    _DOC_ERRORS = ["zA"]
-    _pattern = re.compile(r"\/[^\s].*")
-    def _skip(self,word):
-        if self._pattern.match(word):
-            return True
-        return False

From 8cf1084decf4a5c765ab67b6d94c73aadac6e9e3 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Wed, 17 Jul 2019 23:05:28 -0600
Subject: [PATCH 495/760] bond/react: use Unix path in docs

---
 doc/src/fix_bond_react.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 7310545e1c..37b916cbea 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -52,7 +52,7 @@ react = mandatory argument indicating new reaction specification :l
 
 [Examples:]
 
-For unabridged example scripts and files, see \examples\USER\misc\bond_react.
+For unabridged example scripts and files, see examples/USER/misc/bond_react.
 
 molecule mol1 pre_reacted_topology.txt
 molecule mol2 post_reacted_topology.txt

From 87154da7f5c95ed22d3f7085e0d5a40733788dca Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Wed, 17 Jul 2019 23:24:12 -0600
Subject: [PATCH 496/760] another Unix path correction

---
 doc/src/fix_bond_react.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 37b916cbea..3f428e2103 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -135,7 +135,7 @@ constant-topology parts of your system separately. The dynamic group
 contains only atoms not involved in a reaction at a given timestep,
 and therefore should be used by a subsequent system-wide time
 integrator such as nvt, npt, or nve, as shown in the second example
-above (full examples can be found at \examples\USER\misc\bond_react).
+above (full examples can be found at examples/USER/misc/bond_react).
 The time integration command should be placed after the fix bond/react
 command due to the internal dynamic grouping performed by fix
 bond/react.

From e5fffa59ef5e244f5516415ef5822ce8d645cde6 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 18 Jul 2019 15:29:45 -0600
Subject: [PATCH 497/760] Add optimized version of Kokkos SNAP

---
 src/KOKKOS/pair_snap_kokkos.h      |  50 ++-
 src/KOKKOS/pair_snap_kokkos_impl.h | 431 +++++++++---------
 src/KOKKOS/sna_kokkos.h            |  97 ++--
 src/KOKKOS/sna_kokkos_impl.h       | 681 ++++++++++-------------------
 4 files changed, 527 insertions(+), 732 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index 8be0bf9afb..2193e9ff24 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -31,10 +31,17 @@ PairStyle(snap/kk/host,PairSNAPKokkos<LMPHostType>)
 namespace LAMMPS_NS {
 
 template<int NEIGHFLAG, int EVFLAG>
-struct TagPairSNAPCompute{};
+struct TagPairSNAPComputeForce{};
 
 struct TagPairSNAPBeta{};
-struct TagPairSNAPBispectrum{};
+struct TagPairSNAPComputeNeigh{};
+struct TagPairSNAPPreUi{};
+struct TagPairSNAPComputeUi{};
+struct TagPairSNAPComputeZi{};
+struct TagPairSNAPComputeBi{};
+struct TagPairSNAPComputeYi{};
+struct TagPairSNAPComputeDuidrj{};
+struct TagPairSNAPComputeDeidrj{};
 
 template<class DeviceType>
 class PairSNAPKokkos : public PairSNAP {
@@ -56,18 +63,39 @@ public:
 
   template<int NEIGHFLAG, int EVFLAG>
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<NEIGHFLAG,EVFLAG> >::member_type& team) const;
+  void operator() (TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG> >::member_type& team) const;
 
   template<int NEIGHFLAG, int EVFLAG>
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT&) const;
+  void operator() (TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairSNAPComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeNeigh>::member_type& team) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairSNAPPreUi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPPreUi>::member_type& team) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairSNAPComputeUi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeUi>::member_type& team) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairSNAPComputeZi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeZi>::member_type& team) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairSNAPComputeBi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeBi>::member_type& team) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairSNAPComputeYi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeYi>::member_type& team) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairSNAPComputeDuidrj,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDuidrj>::member_type& team) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairSNAPComputeDeidrj,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDeidrj>::member_type& team) const;
 
   KOKKOS_INLINE_FUNCTION
   void operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBeta>::member_type& team) const;
 
-  KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairSNAPBispectrum,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBispectrum>::member_type& team) const;
-
   template<int NEIGHFLAG>
   KOKKOS_INLINE_FUNCTION
   void v_tally_xyz(EV_FLOAT &ev, const int &i, const int &j,
@@ -90,15 +118,10 @@ protected:
   t_dbvec dbvec;
   SNAKokkos<DeviceType> snaKK;
 
-  // How much parallelism to use within an interaction
-  int vector_length,team_size;
-  int team_scratch_size;
-  int thread_scratch_size;
+  int inum,max_neighs,chunk_offset;
 
   int eflag,vflag;
 
-  void compute_beta();
-  void compute_bispectrum();
   void allocate();
   //void read_files(char *, char *);
   /*template<class DeviceType>
@@ -131,6 +154,7 @@ inline double dist2(double* x,double* y);
   Kokkos::View<F_FLOAT*, DeviceType> d_wjelem;               // elements weights
   Kokkos::View<F_FLOAT**, Kokkos::LayoutRight, DeviceType> d_coeffelem;           // element bispectrum coefficients
   Kokkos::View<T_INT*, DeviceType> d_map;                    // mapping from atom types to elements
+  Kokkos::View<T_INT*, DeviceType> d_ninside;                // ninside for all atoms in list
   Kokkos::View<F_FLOAT**, DeviceType> d_beta;                // betas for all atoms in list
   Kokkos::View<F_FLOAT**, DeviceType> d_bispectrum;          // bispectrum components for all atoms in list
 
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 8d72d1fac4..645521a17b 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -57,7 +57,6 @@ PairSNAPKokkos<DeviceType>::PairSNAPKokkos(LAMMPS *lmp) : PairSNAP(lmp)
   datamask_read = EMPTY_MASK;
   datamask_modify = EMPTY_MASK;
 
-  vector_length = 8;
   k_cutsq = tdual_fparams("PairSNAPKokkos::cutsq",atom->ntypes+1,atom->ntypes+1);
   auto d_cutsq = k_cutsq.template view<DeviceType>();
   rnd_cutsq = d_cutsq;
@@ -164,7 +163,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   d_numneigh = k_list->d_numneigh;
   d_neighbors = k_list->d_neighbors;
   d_ilist = k_list->d_ilist;
-  int inum = list->inum;
+  inum = list->inum;
 
   need_dup = lmp->kokkos->need_dup<DeviceType>();
   if (need_dup) {
@@ -181,70 +180,112 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     const int num_neighs = neighs_i.get_num_neighs();
     if (max_neighs<num_neighs) max_neighs = num_neighs;
   }*/
-  int max_neighs = 0;
+  max_neighs = 0;
   Kokkos::parallel_reduce("PairSNAPKokkos::find_max_neighs",inum, FindMaxNumNeighs<DeviceType>(k_list), Kokkos::Experimental::Max<int>(max_neighs));
 
-  snaKK.nmax = max_neighs;
-
-  team_scratch_size = snaKK.size_team_scratch_arrays();
-  thread_scratch_size = snaKK.size_thread_scratch_arrays();
-
-  //printf("Sizes: %i %i\n",team_scratch_size/1024,thread_scratch_size/1024);
+  int vector_length = 1;
+  int ui_vector_length = 1;
+  int team_size = 1;
+  int yi_team_size = 1;
   int team_size_max = Kokkos::TeamPolicy<DeviceType>::team_size_max(*this);
-  vector_length = 8;
 #ifdef KOKKOS_ENABLE_CUDA
   team_size = 32;//max_neighs;
   if (team_size*vector_length > team_size_max)
     team_size = team_size_max/vector_length;
-#else
-  team_size = 1;
+
+  yi_team_size = 256;
+  if (yi_team_size*vector_length > team_size_max)
+    yi_team_size = team_size_max/vector_length;
+
+  ui_vector_length = 8;
+  if (team_size*ui_vector_length > team_size_max)
+    team_size = team_size_max/ui_vector_length;
 #endif
 
-  if (beta_max < list->inum) {
-    d_beta = Kokkos::View<F_FLOAT**, DeviceType>("PairSNAPKokkos:beta",
-     list->inum,ncoeff);
-    d_bispectrum = Kokkos::View<F_FLOAT**, DeviceType>("PairSNAPKokkos:bispectrum",
-     list->inum,ncoeff);
-    beta_max = list->inum;
+  if (beta_max < inum) {
+    beta_max = inum;
+    d_beta = Kokkos::View<F_FLOAT**, DeviceType>("PairSNAPKokkos:beta",inum,ncoeff);
+    d_ninside = Kokkos::View<int*, DeviceType>("PairSNAPKokkos:ninside",inum);
   }
 
-  // compute dE_i/dB_i = beta_i for all i in list
+  int chunk_size = 2000;
+  chunk_offset = 0;
 
-  if (quadraticflag || eflag) 
-    compute_bispectrum();
-  compute_beta();
+  snaKK.grow_rij(chunk_size,max_neighs);
 
   EV_FLOAT ev;
 
-  if (eflag) {
-    if (neighflag == HALF) {
-      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<HALF,1> > policy(inum,team_size,vector_length);
-      Kokkos::parallel_reduce(policy
-          .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
-          .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
-        ,*this,ev);
-    } else if (neighflag == HALFTHREAD) {
-      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<HALFTHREAD,1> > policy(inum,team_size,vector_length);
-      Kokkos::parallel_reduce(policy
-          .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
-          .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
-        ,*this,ev);
+  while (chunk_offset < inum) { // chunk up loop to prevent running out of memory
+
+    EV_FLOAT ev_tmp;
+
+    if (chunk_size > inum - chunk_offset)
+      chunk_size = inum - chunk_offset;
+
+    //ComputeNeigh
+    typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeNeigh> policy_neigh(chunk_size,team_size,vector_length);
+    Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this);
+
+    //PreUi
+    typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPPreUi> policy_preui(chunk_size,team_size,vector_length);
+    Kokkos::parallel_for("PreUi",policy_preui,*this);
+
+    //ComputeUi
+    typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeUi> policy_ui(((inum+team_size-1)/team_size)*max_neighs,team_size,ui_vector_length);
+    Kokkos::parallel_for("ComputeUi",policy_ui,*this);
+
+    //Compute bispectrum
+    if (quadraticflag || eflag) {
+      //ComputeZi
+      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeZi> policy_zi(chunk_size,team_size,vector_length);
+      Kokkos::parallel_for("ComputeZi",policy_zi,*this);
+
+      //ComputeBi
+      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeBi> policy_bi(chunk_size,team_size,vector_length);
+      Kokkos::parallel_for("ComputeBi",policy_bi,*this);
     }
-  } else {
-    if (neighflag == HALF) {
-      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<HALF,0> > policy(inum,team_size,vector_length);
-      Kokkos::parallel_for(policy
-          .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
-          .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
-        ,*this);
-    } else if (neighflag == HALFTHREAD) {
-      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<HALFTHREAD,0> > policy(inum,team_size,vector_length);
-      Kokkos::parallel_for(policy
-          .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
-          .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
-        ,*this);
+
+    //Compute beta = dE_i/dB_i for all i in list
+    typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBeta> policy_beta(chunk_size,team_size,vector_length);
+    Kokkos::parallel_for("ComputeBeta",policy_beta,*this);
+
+    //ComputeYi
+    typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeYi> policy_yi(chunk_size,yi_team_size,vector_length);
+    Kokkos::parallel_for("ComputeYi",policy_yi,*this);
+
+    //ComputeDuidrj
+    typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDuidrj> policy_duidrj(((inum+team_size-1)/team_size)*max_neighs,team_size,vector_length);
+    Kokkos::parallel_for("ComputeDuidrj",policy_duidrj,*this);
+
+    //ComputeDeidrj
+    typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDeidrj> policy_deidrj(((inum+team_size-1)/team_size)*max_neighs,team_size,vector_length);
+    Kokkos::parallel_for("ComputeDeidrj",policy_deidrj,*this);
+
+    //ComputeForce
+    if (eflag) {
+      if (neighflag == HALF) {
+        typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeForce<HALF,1> > policy_force(chunk_size,team_size,vector_length);
+        Kokkos::parallel_reduce(policy_force
+          ,*this,ev_tmp);
+      } else if (neighflag == HALFTHREAD) {
+        typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeForce<HALFTHREAD,1> > policy_force(chunk_size,team_size,vector_length);
+        Kokkos::parallel_reduce(policy_force
+          ,*this,ev_tmp);
+      }
+    } else {
+      if (neighflag == HALF) {
+        typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeForce<HALF,0> > policy_force(chunk_size,team_size,vector_length);
+        Kokkos::parallel_for(policy_force
+          ,*this);
+      } else if (neighflag == HALFTHREAD) {
+        typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeForce<HALFTHREAD,0> > policy_force(chunk_size,team_size,vector_length);
+        Kokkos::parallel_for(policy_force
+          ,*this);
+      }
     }
-  }
+    ev += ev_tmp;
+    chunk_offset += chunk_size;
+  } // end while
 
   if (need_dup)
     Kokkos::Experimental::contribute(f, dup_f);
@@ -284,32 +325,19 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   }
 }
 
-/* ----------------------------------------------------------------------
-   compute beta
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairSNAPKokkos<DeviceType>::compute_beta()
-{
-  // TODO: use RangePolicy instead, or thread over ncoeff?
-  int inum = list->inum;
-  typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBeta> policy(inum,team_size,vector_length);
-  Kokkos::parallel_for(policy
-      .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
-      .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
-    ,*this);
-}
-
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBeta>::member_type& team) const {
 
+  // TODO: use RangePolicy instead, or thread over ncoeff?
   const int ii = team.league_rank();
-  const int i = d_ilist[ii];
+  const int i = d_ilist[ii + chunk_offset];
   const int itype = type[i];
   const int ielem = d_map[itype];
+  SNAKokkos<DeviceType> my_sna = snaKK;
+
   Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
     d_coeffi(d_coeffelem,ielem,Kokkos::ALL);
 
@@ -319,11 +347,11 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPBeta,const typename Kokk
   if (quadraticflag) {
     int k = ncoeff+1;
     for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-      double bveci = d_bispectrum(ii,icoeff);
+      double bveci = my_sna.blist(ii,icoeff);
       d_beta(ii,icoeff) += d_coeffi[k]*bveci;
       k++;
       for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-        double bvecj = d_bispectrum(ii,jcoeff);
+        double bvecj = my_sna.blist(ii,jcoeff);
         d_beta(ii,icoeff) += d_coeffi[k]*bvecj;
         d_beta(ii,jcoeff) += d_coeffi[k]*bveci;
         k++;
@@ -332,105 +360,6 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPBeta,const typename Kokk
   }
 }
 
-/* ----------------------------------------------------------------------
-   compute bispectrum
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairSNAPKokkos<DeviceType>::compute_bispectrum()
-{
-  int inum = list->inum;
-  typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBispectrum> policy(inum,team_size,vector_length);
-  Kokkos::parallel_for(policy
-      .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
-      .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
-    ,*this);
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPBispectrum,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBispectrum>::member_type& team) const {
-
-  const int ii = team.league_rank();
-  const int i = d_ilist[ii];
-  SNAKokkos<DeviceType> my_sna(snaKK,team);
-  const double xtmp = x(i,0);
-  const double ytmp = x(i,1);
-  const double ztmp = x(i,2);
-  const int itype = type[i];
-  const int ielem = d_map[itype];
-  const double radi = d_radelem[ielem];
-
-  const int num_neighs = d_numneigh[i];
-
-  // rij[][3] = displacements between atom I and those neighbors
-  // inside = indices of neighbors of I within cutoff
-  // wj = weights for neighbors of I within cutoff
-  // rcutij = cutoffs for neighbors of I within cutoff
-  // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
-
-  int ninside = 0;
-  Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,num_neighs),
-      [&] (const int jj, int& count) {
-    Kokkos::single(Kokkos::PerThread(team), [&] (){
-      T_INT j = d_neighbors(i,jj);
-      const F_FLOAT dx = x(j,0) - xtmp;
-      const F_FLOAT dy = x(j,1) - ytmp;
-      const F_FLOAT dz = x(j,2) - ztmp;
-
-      const int jtype = type(j);
-      const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
-      const int elem_j = d_map[jtype];
-
-      if ( rsq < rnd_cutsq(itype,jtype) )
-       count++;
-    });
-  },ninside);
-
-  if (team.team_rank() == 0)
-  Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,num_neighs),
-      [&] (const int jj, int& offset, bool final) {
-  //for (int jj = 0; jj < num_neighs; jj++) {
-    T_INT j = d_neighbors(i,jj);
-    const F_FLOAT dx = x(j,0) - xtmp;
-    const F_FLOAT dy = x(j,1) - ytmp;
-    const F_FLOAT dz = x(j,2) - ztmp;
-
-    const int jtype = type(j);
-    const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
-    const int elem_j = d_map[jtype];
-
-    if ( rsq < rnd_cutsq(itype,jtype) ) {
-      if (final) {
-        my_sna.rij(offset,0) = dx;
-        my_sna.rij(offset,1) = dy;
-        my_sna.rij(offset,2) = dz;
-        my_sna.inside[offset] = j;
-        my_sna.wj[offset] = d_wjelem[elem_j];
-        my_sna.rcutij[offset] = (radi + d_radelem[elem_j])*rcutfac;
-      }
-      offset++;
-    }
-  });
-  team.team_barrier();
-
-  // compute Ui, Zi, and Bi for atom I
-
-  my_sna.compute_ui(team,ninside);
-  team.team_barrier();
-
-  my_sna.compute_zi(team);
-  team.team_barrier();
-
-  my_sna.compute_bi(team);
-  team.team_barrier();
-
-  for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-    d_bispectrum(ii,icoeff) = my_sna.blist[icoeff];
-}
-
 /* ----------------------------------------------------------------------
    allocate all arrays
 ------------------------------------------------------------------------- */
@@ -496,30 +425,21 @@ void PairSNAPKokkos<DeviceType>::coeff(int narg, char **arg)
   Kokkos::deep_copy(d_coeffelem,h_coeffelem);
   Kokkos::deep_copy(d_map,h_map);
 
-  // allocate memory for per OpenMP thread data which
-  // is wrapped into the sna class
-
   snaKK = SNAKokkos<DeviceType>(rfac0,twojmax,
                   rmin0,switchflag,bzeroflag);
-  snaKK.grow_rij(0);
+  snaKK.grow_rij(0,0);
   snaKK.init();
 }
 
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
-template<int NEIGHFLAG, int EVFLAG>
 KOKKOS_INLINE_FUNCTION
-void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT& ev) const {
-
-  // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
-
-  auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
-  auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeNeigh>::member_type& team) const {
 
   const int ii = team.league_rank();
-  const int i = d_ilist[ii];
-  SNAKokkos<DeviceType> my_sna(snaKK,team);
+  const int i = d_ilist[ii + chunk_offset];
+  SNAKokkos<DeviceType> my_sna = snaKK;
   const double xtmp = x(i,0);
   const double ytmp = x(i,1);
   const double ztmp = x(i,2);
@@ -553,6 +473,8 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG
     });
   },ninside);
 
+  d_ninside(ii) = ninside;
+
   if (team.team_rank() == 0)
   Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,num_neighs),
       [&] (const int jj, int& offset, bool final) {
@@ -568,43 +490,124 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG
 
     if ( rsq < rnd_cutsq(itype,jtype) ) {
       if (final) {
-        my_sna.rij(offset,0) = dx;
-        my_sna.rij(offset,1) = dy;
-        my_sna.rij(offset,2) = dz;
-        my_sna.inside[offset] = j;
-        my_sna.wj[offset] = d_wjelem[elem_j];
-        my_sna.rcutij[offset] = (radi + d_radelem[elem_j])*rcutfac;
+        my_sna.rij(ii,offset,0) = dx;
+        my_sna.rij(ii,offset,1) = dy;
+        my_sna.rij(ii,offset,2) = dz;
+        my_sna.inside(ii,offset) = j;
+        my_sna.wj(ii,offset) = d_wjelem[elem_j];
+        my_sna.rcutij(ii,offset) = (radi + d_radelem[elem_j])*rcutfac;
       }
       offset++;
     }
   });
-  team.team_barrier();
+}
 
-  // compute Ui, Yi for atom I
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPPreUi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPPreUi>::member_type& team) const {
+  const int ii = team.league_rank();
+  SNAKokkos<DeviceType> my_sna = snaKK;
+  my_sna.pre_ui(team,ii);
+}
 
-  my_sna.compute_ui(team,ninside);
-  team.team_barrier();
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeUi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeUi>::member_type& team) const {
+  SNAKokkos<DeviceType> my_sna = snaKK;
 
-  // for neighbors of I within cutoff:
-  // compute Fij = dEi/dRj = -dEi/dRi 
-  // add to Fi, subtract from Fj
+  // Extract the atom number
+  const int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size()));
+  if (ii >= inum) return;
 
-  my_sna.compute_yi(team,d_beta,ii);
-  team.team_barrier();
+  // Extract the neighbor number
+  const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size());
+  const int ninside = d_ninside(ii);
+  if (jj >= ninside) return;
 
-  Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
-    d_coeffi(d_coeffelem,ielem,Kokkos::ALL);
+  my_sna.compute_ui(team,ii,jj);
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeYi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeYi>::member_type& team) const {
+  const int ii = team.league_rank();
+  SNAKokkos<DeviceType> my_sna = snaKK;
+  my_sna.compute_yi(team,ii,d_beta);
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeZi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeZi>::member_type& team) const {
+  const int ii = team.league_rank();
+  SNAKokkos<DeviceType> my_sna = snaKK;
+  my_sna.compute_zi(team,ii);
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeBi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeBi>::member_type& team) const {
+  const int ii = team.league_rank();
+  SNAKokkos<DeviceType> my_sna = snaKK;
+  my_sna.compute_bi(team,ii);
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeDuidrj,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDuidrj>::member_type& team) const {
+  SNAKokkos<DeviceType> my_sna = snaKK;
+
+  // Extract the atom number
+  const int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size()));
+  if (ii >= inum) return;
+
+  // Extract the neighbor number
+  const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size());
+  const int ninside = d_ninside(ii);
+  if (jj >= ninside) return;
+
+  my_sna.compute_duidrj(team,ii,jj);
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeDeidrj,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDeidrj>::member_type& team) const {
+  SNAKokkos<DeviceType> my_sna = snaKK;
+
+  // Extract the atom number
+  const int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size()));
+  if (ii >= inum) return;
+
+  // Extract the neighbor number
+  const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size());
+  const int ninside = d_ninside(ii);
+  if (jj >= ninside) return;
+ 
+  my_sna.compute_deidrj(team,ii,jj);
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT& ev) const {
+
+  // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
+
+  auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
+  auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
+
+  const int ii = team.league_rank();
+  const int i = d_ilist[ii + chunk_offset];
+  SNAKokkos<DeviceType> my_sna = snaKK;
+  const int ninside = d_ninside(ii);
 
   Kokkos::parallel_for (Kokkos::TeamThreadRange(team,ninside),
       [&] (const int jj) {
-  //for (int jj = 0; jj < ninside; jj++) {
-    int j = my_sna.inside[jj];
-
-    my_sna.compute_duidrj(team,&my_sna.rij(jj,0),
-                           my_sna.wj[jj],my_sna.rcutij[jj],jj);
+    int j = my_sna.inside(ii,jj);
 
     F_FLOAT fij[3];
-    my_sna.compute_deidrj(team,fij);
+    fij[0] = my_sna.dedr(ii,jj,0);
+    fij[1] = my_sna.dedr(ii,jj,1);
+    fij[2] = my_sna.dedr(ii,jj,2);
 
     Kokkos::single(Kokkos::PerThread(team), [&] (){
       a_f(i,0) += fij[0];
@@ -620,8 +623,8 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG
         if (vflag_either) {
           v_tally_xyz<NEIGHFLAG>(ev,i,j,
             fij[0],fij[1],fij[2],
-            -my_sna.rij(jj,0),-my_sna.rij(jj,1),
-            -my_sna.rij(jj,2));
+            -my_sna.rij(ii,jj,0),-my_sna.rij(ii,jj,1),
+            -my_sna.rij(ii,jj,2));
         }
       }
       
@@ -633,6 +636,11 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG
   if (EVFLAG) {
     if (eflag_either) {
 
+      const int itype = type(i);
+      const int ielem = d_map[itype];
+      Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
+        d_coeffi(d_coeffelem,ielem,Kokkos::ALL);
+
       Kokkos::single(Kokkos::PerTeam(team), [&] () {
 
         // evdwl = energy of atom I, sum over coeffs_k * Bi_k
@@ -640,21 +648,21 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG
         double evdwl = d_coeffi[0];
         
         // E = beta.B + 0.5*B^t.alpha.B
-        
+
         // linear contributions
         
         for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-          evdwl += d_coeffi[icoeff+1]*d_bispectrum(ii,icoeff);
+          evdwl += d_coeffi[icoeff+1]*my_sna.blist(ii,icoeff);
         
         // quadratic contributions
         
         if (quadraticflag) {
           int k = ncoeff+1;
           for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-            double bveci = d_bispectrum(ii,icoeff);
+            double bveci = my_sna.blist(ii,icoeff);
             evdwl += 0.5*d_coeffi[k++]*bveci*bveci;
             for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-              double bvecj = d_bispectrum(ii,jcoeff);
+              double bvecj = my_sna.blist(ii,jcoeff);
               evdwl += d_coeffi[k++]*bveci*bvecj;
             }
           }
@@ -671,9 +679,9 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG
 template<class DeviceType>
 template<int NEIGHFLAG, int EVFLAG>
 KOKKOS_INLINE_FUNCTION
-void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPCompute<NEIGHFLAG,EVFLAG> >::member_type& team) const {
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG> >::member_type& team) const {
   EV_FLOAT ev;
-  this->template operator()<NEIGHFLAG,EVFLAG>(TagPairSNAPCompute<NEIGHFLAG,EVFLAG>(), team, ev);
+  this->template operator()<NEIGHFLAG,EVFLAG>(TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>(), team, ev);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -738,4 +746,5 @@ double PairSNAPKokkos<DeviceType>::memory_usage()
   bytes += snaKK.memory_usage();
   return bytes;
 }
+
 }
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index a53a614229..2dbfdcb47c 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -25,6 +25,9 @@
 
 namespace LAMMPS_NS {
 
+typedef double SNAreal;
+typedef struct { SNAreal re, im; } SNAcomplex;
+
 struct SNAKK_ZINDICES {
   int j1, j2, j, ma1min, ma2max, mb1min, mb2max, na, nb, jju;
 };
@@ -39,12 +42,22 @@ class SNAKokkos {
 public:
   typedef Kokkos::View<int*, DeviceType> t_sna_1i;
   typedef Kokkos::View<double*, DeviceType> t_sna_1d;
-  typedef Kokkos::View<double*, Kokkos::LayoutRight, DeviceType, Kokkos::MemoryTraits<Kokkos::Atomic> > t_sna_1d_atomic;
-  typedef Kokkos::View<double**, Kokkos::LayoutRight, DeviceType> t_sna_2d;
-  typedef Kokkos::View<double***, Kokkos::LayoutRight, DeviceType> t_sna_3d;
-  typedef Kokkos::View<double***[3], Kokkos::LayoutRight, DeviceType> t_sna_4d;
-  typedef Kokkos::View<double**[3], Kokkos::LayoutRight, DeviceType> t_sna_3d3;
-  typedef Kokkos::View<double*****, Kokkos::LayoutRight, DeviceType> t_sna_5d;
+  typedef Kokkos::View<double*, DeviceType, Kokkos::MemoryTraits<Kokkos::Atomic> > t_sna_1d_atomic;
+  typedef Kokkos::View<int**, DeviceType> t_sna_2i;
+  typedef Kokkos::View<double**, DeviceType> t_sna_2d;
+  typedef Kokkos::View<double***, DeviceType> t_sna_3d;
+  typedef Kokkos::View<double***[3], DeviceType> t_sna_4d;
+  typedef Kokkos::View<double**[3], DeviceType> t_sna_3d3;
+  typedef Kokkos::View<double*****, DeviceType> t_sna_5d;
+
+  typedef Kokkos::View<SNAcomplex*, DeviceType> t_sna_1c;
+  typedef Kokkos::View<SNAcomplex*, DeviceType, Kokkos::MemoryTraits<Kokkos::Atomic> > t_sna_1c_atomic;
+  typedef Kokkos::View<SNAcomplex**, DeviceType> t_sna_2c;
+  typedef Kokkos::View<SNAcomplex**, Kokkos::LayoutRight, DeviceType> t_sna_2c_cpu;
+  typedef Kokkos::View<SNAcomplex***, DeviceType> t_sna_3c;
+  typedef Kokkos::View<SNAcomplex***[3], DeviceType> t_sna_4c;
+  typedef Kokkos::View<SNAcomplex**[3], DeviceType> t_sna_3c3;
+  typedef Kokkos::View<SNAcomplex*****, DeviceType> t_sna_5c;
 
 inline
   SNAKokkos() {};
@@ -63,36 +76,31 @@ inline
 inline
   void init();            //
 
-inline
-  T_INT size_team_scratch_arrays();
-
-inline
-  T_INT size_thread_scratch_arrays();
-
   double memory_usage();
 
   int ncoeff;
 
   // functions for bispectrum coefficients
-
   KOKKOS_INLINE_FUNCTION
-  void compute_ui(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int); // ForceSNAP
+  void pre_ui(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int); // ForceSNAP
   KOKKOS_INLINE_FUNCTION
-  void compute_zi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team);    // ForceSNAP
+  void compute_ui(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int, int); // ForceSNAP
   KOKKOS_INLINE_FUNCTION
-  void compute_yi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
-   const Kokkos::View<F_FLOAT**, DeviceType> &beta, const int ii); // ForceSNAP
+  void compute_ui_orig(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int, int); // ForceSNAP
   KOKKOS_INLINE_FUNCTION
-  void compute_bi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team);    // ForceSNAP
+  void compute_zi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int);    // ForceSNAP
+  KOKKOS_INLINE_FUNCTION
+  void compute_yi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int,
+   const Kokkos::View<F_FLOAT**, DeviceType> &beta); // ForceSNAP
+  KOKKOS_INLINE_FUNCTION
+  void compute_bi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int);    // ForceSNAP
 
   // functions for derivatives
 
   KOKKOS_INLINE_FUNCTION
-  void compute_duidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double*, double, double, int); //ForceSNAP
+  void compute_duidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int, int); //ForceSNAP
   KOKKOS_INLINE_FUNCTION
-  void compute_dbidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team); //ForceSNAP
-  KOKKOS_INLINE_FUNCTION
-  void compute_deidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double *); // ForceSNAP
+  void compute_deidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int, int); // ForceSNAP
   KOKKOS_INLINE_FUNCTION
   double compute_sfac(double, double); // add_uarraytot, compute_duarray
   KOKKOS_INLINE_FUNCTION
@@ -109,29 +117,26 @@ inline
 
 
   // Per InFlight Particle
-  t_sna_2d rij;
-  t_sna_1i inside;
-  t_sna_1d wj;
-  t_sna_1d rcutij;
-  int nmax;
+  t_sna_3d rij;
+  t_sna_2i inside;
+  t_sna_2d wj;
+  t_sna_2d rcutij;
+  t_sna_3d dedr;
+  int natom, nmax;
 
-  void grow_rij(int);
+  void grow_rij(int, int);
 
   int twojmax, diagonalstyle;
-  // Per InFlight Particle
-  t_sna_1d blist;
-  t_sna_1d ulisttot_r, ulisttot_i;
-  t_sna_1d_atomic ulisttot_r_a, ulisttot_i_a;
-  t_sna_1d zlist_r, zlist_i;
-  t_sna_2d ulist_r_ij, ulist_i_ij;
+  
+  t_sna_2d blist;
+  t_sna_2c_cpu ulisttot;
+  t_sna_2c zlist;
 
-  // Per InFlight Interaction
-  t_sna_1d ulist_r, ulist_i;
-  t_sna_1d_atomic ylist_r, ylist_i;
+  t_sna_3c ulist;
+  t_sna_2c ylist;
 
   // derivatives of data
-  t_sna_2d dulist_r, dulist_i;
-  t_sna_2d dblist;
+  t_sna_4c dulist;
 
 private:
   double rmin0, rfac0;
@@ -168,14 +173,14 @@ inline
 inline
   void init_rootpqarray();    // init()
   KOKKOS_INLINE_FUNCTION
-  void zero_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team);      // compute_ui
+  void zero_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int);      // compute_ui
   KOKKOS_INLINE_FUNCTION
-  void addself_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double); // compute_ui
+  void addself_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int, double); // compute_ui
   KOKKOS_INLINE_FUNCTION
-  void add_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double, double, double, int); // compute_ui
+  void add_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int, int, double, double, double); // compute_ui
 
   KOKKOS_INLINE_FUNCTION
-  void compute_uarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
+  void compute_uarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int, int,
                       double, double, double,
                       double, double); // compute_ui
   inline
@@ -184,9 +189,9 @@ inline
 inline
   int compute_ncoeff();           // SNAKokkos()
   KOKKOS_INLINE_FUNCTION
-  void compute_duarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
+  void compute_duarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int, int,
                        double, double, double, // compute_duidrj
-                       double, double, double, double, double, int);
+                       double, double, double, double, double);
 
   // Sets the style for the switching function
   // 0 = none
@@ -197,7 +202,7 @@ inline
   double wself;
 
   int bzero_flag; // 1 if bzero subtracted from barray
-  Kokkos::View<double*, Kokkos::LayoutRight, DeviceType> bzero; // array of B values for isolated atoms
+  Kokkos::View<double*, DeviceType> bzero; // array of B values for isolated atoms
 };
 
 }
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index f0d45cb5c2..36765e9cd6 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -41,8 +41,6 @@ SNAKokkos<DeviceType>::SNAKokkos(double rfac0_in,
 
   ncoeff = compute_ncoeff();
 
-  //create_twojmax_arrays();
-
   nmax = 0;
 
   build_indexlist();
@@ -63,37 +61,6 @@ SNAKokkos<DeviceType>::SNAKokkos(double rfac0_in,
   }
 }
 
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-SNAKokkos<DeviceType>::SNAKokkos(const SNAKokkos<DeviceType>& sna, const typename Kokkos::TeamPolicy<DeviceType>::member_type& team) {
-  wself = sna.wself;
-
-  rfac0 = sna.rfac0;
-  rmin0 = sna.rmin0;
-  switch_flag = sna.switch_flag;
-  bzero_flag = sna.bzero_flag;
-
-  twojmax = sna.twojmax;
-
-  ncoeff = sna.ncoeff;
-  nmax = sna.nmax;
-  idxz = sna.idxz;
-  idxb = sna.idxb;
-  idxcg_max = sna.idxcg_max;
-  idxu_max = sna.idxu_max;
-  idxz_max = sna.idxz_max;
-  idxb_max = sna.idxb_max;
-  idxcg_block = sna.idxcg_block;
-  idxu_block = sna.idxu_block;
-  idxz_block = sna.idxz_block;
-  idxb_block = sna.idxb_block;
-  cglist = sna.cglist;
-  rootpqarray = sna.rootpqarray;
-  bzero = sna.bzero;
-  create_team_scratch_arrays(team);
-  create_thread_scratch_arrays(team);
-}
-
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
@@ -245,18 +212,80 @@ void SNAKokkos<DeviceType>::init()
 
 template<class DeviceType>
 inline
-void SNAKokkos<DeviceType>::grow_rij(int newnmax)
+void SNAKokkos<DeviceType>::grow_rij(int newnatom, int newnmax)
 {
-  if(newnmax <= nmax) return;
+  if(newnatom <= natom && newnmax <= nmax) return;
+  natom = newnatom;
   nmax = newnmax;
+
+  rij = t_sna_3d("sna:rij",natom,nmax,3);
+  inside = t_sna_2i("sna:inside",natom,nmax);
+  wj = t_sna_2d("sna:wj",natom,nmax);
+  rcutij = t_sna_2d("sna:rcutij",natom,nmax);
+  dedr = t_sna_3d("sna:dedr",natom,nmax,3);
+
+  blist = t_sna_2d("sna:blist",natom,idxb_max);
+  ulisttot = t_sna_2c_cpu("sna:ulisttot",natom,idxu_max);
+  zlist = t_sna_2c("sna:zlist",natom,idxz_max);
+
+  ulist = t_sna_3c("sna:ulist",natom,nmax,idxu_max);
+  ylist = t_sna_2c("sna:ylist",natom,idxu_max);
+
+  dulist = t_sna_4c("sna:dulist",natom,nmax,idxu_max);
 }
+
+/* ----------------------------------------------------------------------
+ *    compute Ui by summing over neighbors j
+ *    ------------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos<DeviceType>::pre_ui(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom)
+{
+  if(team.team_rank() == 0) {
+    zero_uarraytot(team,iatom);
+    //Kokkos::single(Kokkos::PerThread(team), [&] (){
+    addself_uarraytot(team,iatom,wself);
+    //});
+  }
+  team.team_barrier();
+}
+
 /* ----------------------------------------------------------------------
    compute Ui by summing over neighbors j
 ------------------------------------------------------------------------- */
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int jnum)
+void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom, int jnbor)
+{
+  double rsq, r, x, y, z, z0, theta0;
+
+  // utot(j,ma,mb) = 0 for all j,ma,ma
+  // utot(j,ma,ma) = 1 for all j,ma
+  // for j in neighbors of i:
+  //   compute r0 = (x,y,z,z0)
+  //   utot(j,ma,mb) += u(r0;j,ma,mb) for all j,ma,mb
+
+  x = rij(iatom,jnbor,0);
+  y = rij(iatom,jnbor,1);
+  z = rij(iatom,jnbor,2);
+  rsq = x * x + y * y + z * z;
+  r = sqrt(rsq);
+
+  theta0 = (r - rmin0) * rfac0 * MY_PI / (rcutij(iatom,jnbor) - rmin0);
+  //    theta0 = (r - rmin0) * rscale0;
+  z0 = r / tan(theta0);
+
+  compute_uarray(team, iatom, jnbor, x, y, z, z0, r);
+  //Kokkos::single(Kokkos::PerThread(team), [&] (){
+  add_uarraytot(team, iatom, jnbor, r, wj(iatom,jnbor), rcutij(iatom,jnbor));
+  //});
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos<DeviceType>::compute_ui_orig(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom, int jnum)
 {
   double rsq, r, x, y, z, z0, theta0;
 
@@ -267,9 +296,9 @@ void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceT
   //   utot(j,ma,mb) += u(r0;j,ma,mb) for all j,ma,mb
 
   if(team.team_rank() == 0) {
-    zero_uarraytot(team);
+    zero_uarraytot(team,iatom);
     //Kokkos::single(Kokkos::PerThread(team), [&] (){
-    addself_uarraytot(team,wself);
+    addself_uarraytot(team,iatom,wself);
     //});
   }
   team.team_barrier();
@@ -277,19 +306,19 @@ void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceT
   Kokkos::parallel_for(Kokkos::TeamThreadRange(team,jnum),
       [&] (const int& j) {
   //for(int j = 0; j < jnum; j++) {
-    x = rij(j,0);
-    y = rij(j,1);
-    z = rij(j,2);
+    x = rij(iatom,j,0);
+    y = rij(iatom,j,1);
+    z = rij(iatom,j,2);
     rsq = x * x + y * y + z * z;
     r = sqrt(rsq);
 
-    theta0 = (r - rmin0) * rfac0 * MY_PI / (rcutij[j] - rmin0);
+    theta0 = (r - rmin0) * rfac0 * MY_PI / (rcutij(iatom,j) - rmin0);
     //    theta0 = (r - rmin0) * rscale0;
     z0 = r / tan(theta0);
 
-    compute_uarray(team,x, y, z, z0, r);
+    compute_uarray(team, iatom, j, x, y, z, z0, r);
     //Kokkos::single(Kokkos::PerThread(team), [&] (){
-    add_uarraytot(team,r, wj[j], rcutij[j], j);
+    add_uarraytot(team, iatom, j, r, wj(iatom,j), rcutij(iatom,j));
     //});
   });
 
@@ -301,7 +330,7 @@ void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceT
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::compute_zi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
+void SNAKokkos<DeviceType>::compute_zi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom)
 {
   Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max),
       [&] (const int& jjz) {
@@ -318,8 +347,8 @@ void SNAKokkos<DeviceType>::compute_zi(const typename Kokkos::TeamPolicy<DeviceT
 
     const double* cgblock = cglist.data() + idxcg_block(j1,j2,j);
 
-    zlist_r[jjz] = 0.0; 
-    zlist_i[jjz] = 0.0;
+    zlist(iatom,jjz).re = 0.0; 
+    zlist(iatom,jjz).im = 0.0;
 
     int jju1 = idxu_block[j1] + (j1+1)*mb1min;
     int jju2 = idxu_block[j2] + (j2+1)*mb2max;
@@ -329,24 +358,19 @@ void SNAKokkos<DeviceType>::compute_zi(const typename Kokkos::TeamPolicy<DeviceT
       double suma1_r = 0.0;
       double suma1_i = 0.0;
 
-      const double* u1_r = ulisttot_r.data() + jju1;
-      const double* u1_i = ulisttot_i.data() + jju1;
-      const double* u2_r = ulisttot_r.data() + jju2;
-      const double* u2_i = ulisttot_i.data() + jju2;
-
       int ma1 = ma1min;
       int ma2 = ma2max;
       int icga = ma1min*(j2+1) + ma2max;
       for(int ia = 0; ia < na; ia++) {
-        suma1_r += cgblock[icga] * (u1_r[ma1] * u2_r[ma2] - u1_i[ma1] * u2_i[ma2]);
-        suma1_i += cgblock[icga] * (u1_r[ma1] * u2_i[ma2] + u1_i[ma1] * u2_r[ma2]);
+        suma1_r += cgblock[icga] * (ulisttot(iatom,jju1+ma1).re * ulisttot(iatom,jju2+ma2).re - ulisttot(iatom,jju1+ma1).im * ulisttot(iatom,jju2+ma2).im);
+        suma1_i += cgblock[icga] * (ulisttot(iatom,jju1+ma1).re * ulisttot(iatom,jju2+ma2).im + ulisttot(iatom,jju1+ma1).im * ulisttot(iatom,jju2+ma2).re);
         ma1++;
         ma2--;
         icga += j2;
       } // end loop over ia
 
-      zlist_r[jjz] += cgblock[icgb] * suma1_r;
-      zlist_i[jjz] += cgblock[icgb] * suma1_i;
+      zlist(iatom,jjz).re += cgblock[icgb] * suma1_r;
+      zlist(iatom,jjz).im += cgblock[icgb] * suma1_i;
 
       jju1 += j1+1;
       jju2 -= j2+1;
@@ -362,26 +386,22 @@ void SNAKokkos<DeviceType>::compute_zi(const typename Kokkos::TeamPolicy<DeviceT
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
- const Kokkos::View<F_FLOAT**, DeviceType> &beta, const int ii)
+void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom,
+ const Kokkos::View<F_FLOAT**, DeviceType> &beta)
 {
   double betaj;
+  const int ii = iatom;
 
   {
-    double* const ptr = ylist_r.data();
-    Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist_r.span()),
+    Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist.extent(1)),
         [&] (const int& i) {
-      ptr[i] = 0.0;
-    });
-  }
-  {
-    double* const ptr = ylist_i.data();
-    Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist_i.span()),
-        [&] (const int& i) {
-      ptr[i] = 0.0;
+      ylist(iatom,i).re = 0.0;
+      ylist(iatom,i).im = 0.0;
     });
   }
 
+  //int flopsum = 0;
+
   Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max),
       [&] (const int& jjz) {
   //for(int jjz = 0; jjz < idxz_max; jjz++) {
@@ -410,18 +430,15 @@ void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceT
       double suma1_r = 0.0;
       double suma1_i = 0.0;
 
-      const double* u1_r = ulisttot_r.data() + jju1;
-      const double* u1_i = ulisttot_i.data() + jju1;
-      const double* u2_r = ulisttot_r.data() + jju2;
-      const double* u2_i = ulisttot_i.data() + jju2;
-
       int ma1 = ma1min;
       int ma2 = ma2max;
       int icga = ma1min*(j2+1) + ma2max;
 
       for(int ia = 0; ia < na; ia++) {
-        suma1_r += cgblock[icga] * (u1_r[ma1] * u2_r[ma2] - u1_i[ma1] * u2_i[ma2]);
-        suma1_i += cgblock[icga] * (u1_r[ma1] * u2_i[ma2] + u1_i[ma1] * u2_r[ma2]);        ma1++;
+        suma1_r += cgblock[icga] * (ulisttot(iatom,jju1+ma1).re * ulisttot(iatom,jju2+ma2).re - ulisttot(iatom,jju1+ma1).im * ulisttot(iatom,jju2+ma2).im);
+        suma1_i += cgblock[icga] * (ulisttot(iatom,jju1+ma1).re * ulisttot(iatom,jju2+ma2).im + ulisttot(iatom,jju1+ma1).im * ulisttot(iatom,jju2+ma2).re);
+        //flopsum += 10;
+        ma1++;
         ma2--;
         icga += j2;
       } // end loop over ia
@@ -458,11 +475,13 @@ void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceT
     }
 
   Kokkos::single(Kokkos::PerThread(team), [&] () {
-    ylist_r[jju] += betaj*ztmp_r;
-    ylist_i[jju] += betaj*ztmp_i;
+    Kokkos::atomic_add(&(ylist(iatom,jju).re), betaj*ztmp_r);
+    Kokkos::atomic_add(&(ylist(iatom,jju).im), betaj*ztmp_i);
   });
 
   }); // end loop over jjz
+
+  //printf("sum %i\n",flopsum);
 }
 
 /* ----------------------------------------------------------------------
@@ -471,7 +490,7 @@ void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceT
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::compute_deidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double* dedr)
+void SNAKokkos<DeviceType>::compute_deidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom, int jnbor)
 {
   t_scalar3<double> sum;
 
@@ -482,9 +501,9 @@ void SNAKokkos<DeviceType>::compute_deidrj(const typename Kokkos::TeamPolicy<Dev
 
     for(int mb = 0; 2*mb < j; mb++)
       for(int ma = 0; ma <= j; ma++) {
-        sum_tmp.x += dulist_r(jju,0) * ylist_r[jju] + dulist_i(jju,0) * ylist_i[jju];
-        sum_tmp.y += dulist_r(jju,1) * ylist_r[jju] + dulist_i(jju,1) * ylist_i[jju];
-        sum_tmp.z += dulist_r(jju,2) * ylist_r[jju] + dulist_i(jju,2) * ylist_i[jju];
+        sum_tmp.x += dulist(iatom,jnbor,jju,0).re * ylist(iatom,jju).re + dulist(iatom,jnbor,jju,0).im * ylist(iatom,jju).im;
+        sum_tmp.y += dulist(iatom,jnbor,jju,1).re * ylist(iatom,jju).re + dulist(iatom,jnbor,jju,1).im * ylist(iatom,jju).im;
+        sum_tmp.z += dulist(iatom,jnbor,jju,2).re * ylist(iatom,jju).re + dulist(iatom,jnbor,jju,2).im * ylist(iatom,jju).im;
         jju++;
       } //end loop over ma mb
 
@@ -494,24 +513,25 @@ void SNAKokkos<DeviceType>::compute_deidrj(const typename Kokkos::TeamPolicy<Dev
 
       int mb = j/2;
       for(int ma = 0; ma < mb; ma++) {
-        sum_tmp.x += dulist_r(jju,0) * ylist_r[jju] + dulist_i(jju,0) * ylist_i[jju];
-        sum_tmp.y += dulist_r(jju,1) * ylist_r[jju] + dulist_i(jju,1) * ylist_i[jju];
-        sum_tmp.z += dulist_r(jju,2) * ylist_r[jju] + dulist_i(jju,2) * ylist_i[jju];
+        sum_tmp.x += dulist(iatom,jnbor,jju,0).re * ylist(iatom,jju).re + dulist(iatom,jnbor,jju,0).im * ylist(iatom,jju).im;
+        sum_tmp.y += dulist(iatom,jnbor,jju,1).re * ylist(iatom,jju).re + dulist(iatom,jnbor,jju,1).im * ylist(iatom,jju).im;
+        sum_tmp.z += dulist(iatom,jnbor,jju,2).re * ylist(iatom,jju).re + dulist(iatom,jnbor,jju,2).im * ylist(iatom,jju).im;
         jju++;
       }
 
       //int ma = mb;
-      sum_tmp.x += (dulist_r(jju,0) * ylist_r[jju] + dulist_i(jju,0) * ylist_i[jju])*0.5;
-      sum_tmp.y += (dulist_r(jju,1) * ylist_r[jju] + dulist_i(jju,1) * ylist_i[jju])*0.5;
-      sum_tmp.z += (dulist_r(jju,2) * ylist_r[jju] + dulist_i(jju,2) * ylist_i[jju])*0.5;
+      sum_tmp.x += (dulist(iatom,jnbor,jju,0).re * ylist(iatom,jju).re + dulist(iatom,jnbor,jju,0).im * ylist(iatom,jju).im)*0.5;
+      sum_tmp.y += (dulist(iatom,jnbor,jju,1).re * ylist(iatom,jju).re + dulist(iatom,jnbor,jju,1).im * ylist(iatom,jju).im)*0.5;
+      sum_tmp.z += (dulist(iatom,jnbor,jju,2).re * ylist(iatom,jju).re + dulist(iatom,jnbor,jju,2).im * ylist(iatom,jju).im)*0.5;
     } // end if jeven
 
   },sum); // end loop over j
+  //}
 
   Kokkos::single(Kokkos::PerThread(team), [&] () {
-    dedr[0] = sum.x*2.0;
-    dedr[1] = sum.y*2.0;
-    dedr[2] = sum.z*2.0;
+    dedr(iatom,jnbor,0) = sum.x*2.0;
+    dedr(iatom,jnbor,1) = sum.y*2.0;
+    dedr(iatom,jnbor,2) = sum.z*2.0;
   });
 
 }
@@ -522,7 +542,7 @@ void SNAKokkos<DeviceType>::compute_deidrj(const typename Kokkos::TeamPolicy<Dev
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::compute_bi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
+void SNAKokkos<DeviceType>::compute_bi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom)
 {
   // for j1 = 0,...,twojmax
   //   for j2 = 0,twojmax
@@ -555,8 +575,8 @@ void SNAKokkos<DeviceType>::compute_bi(const typename Kokkos::TeamPolicy<DeviceT
         const int jjz_index = jjz+mb*(j+1)+ma;
         if (2*mb == j) return;
         sum +=
-          ulisttot_r(jju_index) * zlist_r(jjz_index) +
-          ulisttot_i(jju_index) * zlist_i(jjz_index);
+          ulisttot(iatom,jju_index).re * zlist(iatom,jjz_index).re +
+          ulisttot(iatom,jju_index).im * zlist(iatom,jjz_index).im;
       },sumzu_temp); // end loop over ma, mb
       sumzu += sumzu_temp;
 
@@ -570,8 +590,8 @@ void SNAKokkos<DeviceType>::compute_bi(const typename Kokkos::TeamPolicy<DeviceT
         const int jju_index = jju+(mb-1)*(j+1)+(j+1)+ma;
         const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma;
         sum +=
-          ulisttot_r(jju_index) * zlist_r(jjz_index) +
-          ulisttot_i(jju_index) * zlist_i(jjz_index);
+          ulisttot(iatom,jju_index).re * zlist(iatom,jjz_index).re +
+          ulisttot(iatom,jju_index).im * zlist(iatom,jjz_index).im;
       },sumzu_temp); // end loop over ma
       sumzu += sumzu_temp;
 
@@ -579,8 +599,8 @@ void SNAKokkos<DeviceType>::compute_bi(const typename Kokkos::TeamPolicy<DeviceT
       const int jju_index = jju+(mb-1)*(j+1)+(j+1)+ma;
       const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma;
       sumzu += 0.5*
-        (ulisttot_r(jju_index) * zlist_r(jjz_index) +
-         ulisttot_i(jju_index) * zlist_i(jjz_index));
+        (ulisttot(iatom,jju_index).re * zlist(iatom,jjz_index).re +
+         ulisttot(iatom,jju_index).im * zlist(iatom,jjz_index).im);
     } // end if jeven
 
     Kokkos::single(Kokkos::PerThread(team), [&] () {
@@ -591,229 +611,50 @@ void SNAKokkos<DeviceType>::compute_bi(const typename Kokkos::TeamPolicy<DeviceT
       if (bzero_flag)
         sumzu -= bzero[j];
 
-      blist(jjb) = sumzu;
+      blist(iatom,jjb) = sumzu;
     });
   });
       //} // end loop over j
     //} // end loop over j1, j2
 }
 
-/* ----------------------------------------------------------------------
-   calculate derivative of Bi w.r.t. atom j
-   variant using indexlist for j1,j2,j
-   variant using symmetry relation
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::compute_dbidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
-{
-  // for j1 = 0,...,twojmax
-  //   for j2 = 0,twojmax
-  //     for j = |j1-j2|,Min(twojmax,j1+j2),2
-  //        zdb = 0
-  //        for mb = 0,...,jmid
-  //          for ma = 0,...,j
-  //            zdb +=
-  //              Conj(dudr(j,ma,mb))*z(j1,j2,j,ma,mb)
-  //        dbdr(j1,j2,j) += 2*zdb
-  //        zdb = 0
-  //        for mb1 = 0,...,j1mid
-  //          for ma1 = 0,...,j1
-  //            zdb +=
-  //              Conj(dudr(j1,ma1,mb1))*z(j,j2,j1,ma1,mb1)
-  //        dbdr(j1,j2,j) += 2*zdb*(j+1)/(j1+1)
-  //        zdb = 0
-  //        for mb2 = 0,...,j2mid
-  //          for ma2 = 0,...,j2
-  //            zdb +=
-  //              Conj(dudr(j2,ma2,mb2))*z(j1,j,j2,ma2,mb2)
-  //        dbdr(j1,j2,j) += 2*zdb*(j+1)/(j2+1)
-
-
-  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,idxb_max),
-          [&] (const int& jjb) {
-  //for(int jjb = 0; jjb < idxb_max; jjb++) {
-    const int j1 = idxb[jjb].j1;
-    const int j2 = idxb[jjb].j2;
-    const int j = idxb[jjb].j;
-
-//    dbdr = dblist(jjb);
-//    dbdr[0] = 0.0;
-//    dbdr[1] = 0.0;
-//    dbdr[2] = 0.0;
-
-    t_scalar3<double> dbdr,sumzdu_r;
-    // Sum terms Conj(dudr(j,ma,mb))*z(j1,j2,j,ma,mb)
-
-    int jjz = idxz_block(j1,j2,j);
-    int jju = idxu_block[j];
-
-    for(int mb = 0; 2*mb < j; mb++)
-      for(int ma = 0; ma <= j; ma++) {
-        const int jju_index = jju+mb*(j+1)+ma;
-        const int jjz_index = jjz+mb*(j+1)+ma;
-        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]);
-        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]);
-        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]);
-      } //end loop over ma mb
-
-    // For j even, handle middle column
-
-    if (j%2 == 0) {
-      int mb = j/2;
-      for(int ma = 0; ma <= mb; ma++) {
-        const int jju_index = jju+(mb-1)*(j+1)+(j+1)+ma;
-        const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma;
-        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]);
-        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]);
-        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]);
-      }
-      int ma = mb;
-      const int jju_index = jju+(mb-1)*(j+1)+(j+1)+ma;
-      const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma;
-      for(int k = 0; k < 3; k++) {
-        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz] + dulist_i(jju_index,0) * zlist_i[jjz_index])*0.5;
-        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz] + dulist_i(jju_index,1) * zlist_i[jjz_index])*0.5;
-        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz] + dulist_i(jju_index,2) * zlist_i[jjz_index])*0.5;
-      }
-    } // end if jeven
-
-      dbdr += 2.0*sumzdu_r;
-
-    // Sum over Conj(dudr(j1,ma1,mb1))*z(j,j2,j1,ma1,mb1)
-
-    double j1fac = (j+1)/(j1+1.0);
-
-    jjz = idxz_block(j,j2,j1);
-    jju = idxu_block[j1];
-
-    sumzdu_r.x = 0.0; sumzdu_r.y = 0.0; sumzdu_r.z = 0.0;
-
-    for(int mb = 0; 2*mb < j1; mb++)
-      for(int ma = 0; ma <= j1; ma++) {
-        const int jju_index = jju+mb*(j1+1)+ma;
-        const int jjz_index = jjz+mb*(j1+1)+ma;
-        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]);
-        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]);
-        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]);
-      } //end loop over ma1 mb1
-
-    // For j1 even, handle middle column
-
-    if (j1%2 == 0) {
-      const int mb = j1/2;
-      for(int ma = 0; ma <= mb; ma++) {
-        const int jju_index = jju+(mb-1)*(j1+1)+(j1+1)+ma;
-        const int jjz_index = jjz+(mb-1)*(j1+1)+(j1+1)+ma;
-        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]);
-        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]);
-        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]);
-      }
-      int ma = mb;
-      const int jju_index = jju+(mb-1)*(j1+1)+(j1+1)+ma;
-      const int jjz_index = jjz+(mb-1)*(j1+1)+(j1+1)+ma;
-      for(int k = 0; k < 3; k++) {
-        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz] + dulist_i(jju_index,0) * zlist_i[jjz_index])*0.5;
-        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz] + dulist_i(jju_index,1) * zlist_i[jjz_index])*0.5;
-        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz] + dulist_i(jju_index,2) * zlist_i[jjz_index])*0.5;
-      }
-    } // end if j1even
-
-      dbdr += 2.0*sumzdu_r*j1fac;
-
-    // Sum over Conj(dudr(j2,ma2,mb2))*z(j1,j,j2,ma2,mb2)
-
-    double j2fac = (j+1)/(j2+1.0);
-
-    jjz = idxz_block(j,j1,j2);
-    jju = idxu_block[j2];
-
-    sumzdu_r.x = 0.0; sumzdu_r.y = 0.0; sumzdu_r.z = 0.0;
-
-    for(int mb = 0; 2*mb < j2; mb++)
-      for(int ma = 0; ma <= j2; ma++) {
-        const int jju_index = jju+mb*(j2+1)+ma;
-        const int jjz_index = jjz+mb*(j2+1)+ma;
-        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]);
-        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]);
-        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]);
-      } //end loop over ma2 mb2
-
-    // For j2 even, handle middle column
-
-    if (j2%2 == 0) {
-      const int mb = j2/2;
-      for(int ma = 0; ma <= mb; ma++) {
-        const int jju_index = jju+(mb-1)*(j2+1)+(j2+1)+ma;
-        const int jjz_index = jjz+(mb-1)*(j2+1)+(j2+1)+ma;
-        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]);
-        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]);
-        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]);
-      }
-      int ma = mb;
-      const int jju_index = jju+(mb-1)*(j2+1)+(j2+1)+ma;
-      const int jjz_index = jjz+(mb-1)*(j2+1)+(j2+1)+ma;
-      for(int k = 0; k < 3; k++) {
-        sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz] + dulist_i(jju_index,0) * zlist_i[jjz_index])*0.5;
-        sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz] + dulist_i(jju_index,1) * zlist_i[jjz_index])*0.5;
-        sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz] + dulist_i(jju_index,2) * zlist_i[jjz_index])*0.5;
-      }
-    } // end if j2even
-
-    dbdr += 2.0*sumzdu_r*j2fac;
-    dblist(jjb,0) = dbdr.x;
-    dblist(jjb,1) = dbdr.y;
-    dblist(jjb,2) = dbdr.z;
-
-  }); //end loop over j1 j2 j
-}
-
 /* ----------------------------------------------------------------------
    calculate derivative of Ui w.r.t. atom j
 ------------------------------------------------------------------------- */
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::compute_duidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
-                         double* rij, double wj, double rcut, int jj)
+void SNAKokkos<DeviceType>::compute_duidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom, int jnbor)
 {
   double rsq, r, x, y, z, z0, theta0, cs, sn;
   double dz0dr;
 
-  x = rij[0];
-  y = rij[1];
-  z = rij[2];
+  x = rij(iatom,jnbor,0);
+  y = rij(iatom,jnbor,1);
+  z = rij(iatom,jnbor,2);
   rsq = x * x + y * y + z * z;
   r = sqrt(rsq);
-  double rscale0 = rfac0 * MY_PI / (rcut - rmin0);
+  double rscale0 = rfac0 * MY_PI / (rcutij(iatom,jnbor) - rmin0);
   theta0 = (r - rmin0) * rscale0;
   cs = cos(theta0);
   sn = sin(theta0);
   z0 = r * cs / sn;
   dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
 
-  compute_duarray(team, x, y, z, z0, r, dz0dr, wj, rcut, jj);
+  compute_duarray(team, iatom, jnbor, x, y, z, z0, r, dz0dr, wj(iatom,jnbor), rcutij(iatom,jnbor));
 }
 
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::zero_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
+void SNAKokkos<DeviceType>::zero_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom)
 {
   {
-    double* const ptr = ulisttot_r.data();
-    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot_r.span()),
+    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot.extent(1)),
         [&] (const int& i) {
-      ptr[i] = 0.0;
-    });
-  }
-  {
-    double* const ptr = ulisttot_i.data();
-    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot_i.span()),
-        [&] (const int& i) {
-      ptr[i] = 0.0;
+      ulisttot(iatom,i).re = 0.0;
+      ulisttot(iatom,i).im = 0.0;
     });
   }
 }
@@ -822,15 +663,15 @@ void SNAKokkos<DeviceType>::zero_uarraytot(const typename Kokkos::TeamPolicy<Dev
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::addself_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double wself_in)
+void SNAKokkos<DeviceType>::addself_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom, double wself_in)
 {
   Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,twojmax+1),
     [&] (const int& j) {
   //for (int j = 0; j <= twojmax; j++)
     int jju = idxu_block[j];
     for (int ma = 0; ma <= j; ma++) {
-      ulisttot_r[jju] = wself_in;
-      ulisttot_i[jju] = 0.0;
+      ulisttot(iatom,jju).re = wself_in;
+      ulisttot(iatom,jju).im = 0.0;
       jju += j+2;
     }
   });
@@ -842,28 +683,15 @@ void SNAKokkos<DeviceType>::addself_uarraytot(const typename Kokkos::TeamPolicy<
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::add_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
-                                          double r, double wj, double rcut, int j)
+void SNAKokkos<DeviceType>::add_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom, int jnbor,
+                                          double r, double wj, double rcut)
 {
   const double sfac = compute_sfac(r, rcut) * wj;
 
-  const double* const ptr_r = ulist_r.data();
-  const double* const ptr_i = ulist_i.data();
-  double* const ptrtot_r = ulisttot_r.data();
-  double* const ptrtot_i = ulisttot_i.data();
-
-  Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
-    ulist_r_j(ulist_r_ij,j,Kokkos::ALL);
-  Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
-    ulist_i_j(ulist_i_ij,j,Kokkos::ALL);
-
-  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot_r.span()),
+  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot.extent(1)),
       [&] (const int& i) {
-    Kokkos::atomic_add(ptrtot_r+i, sfac * ptr_r[i]);
-    Kokkos::atomic_add(ptrtot_i+i, sfac * ptr_i[i]);
-
-    ulist_r_j(i) = ulist_r(i);
-    ulist_i_j(i) = ulist_i(i);
+    Kokkos::atomic_add(&(ulisttot(iatom,i).re), sfac * ulist(iatom,jnbor,i).re);
+    Kokkos::atomic_add(&(ulisttot(iatom,i).im), sfac * ulist(iatom,jnbor,i).im);
   });
 }
 
@@ -873,7 +701,7 @@ void SNAKokkos<DeviceType>::add_uarraytot(const typename Kokkos::TeamPolicy<Devi
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::compute_uarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
+void SNAKokkos<DeviceType>::compute_uarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom, int jnbor,
                          double x, double y, double z,
                          double z0, double r)
 {
@@ -891,8 +719,8 @@ void SNAKokkos<DeviceType>::compute_uarray(const typename Kokkos::TeamPolicy<Dev
 
   // VMK Section 4.8.2
 
-  ulist_r[0] = 1.0;
-  ulist_i[0] = 0.0;
+  ulist(iatom,jnbor,0).re = 1.0;
+  ulist(iatom,jnbor,0).im = 0.0;
 
   for (int j = 1; j <= twojmax; j++) {
     int jju = idxu_block[j];
@@ -904,31 +732,31 @@ void SNAKokkos<DeviceType>::compute_uarray(const typename Kokkos::TeamPolicy<Dev
         [&] (const int& mb) {
     //for (int mb = 0; 2*mb <= j; mb++) {
       const int jju_index = jju+mb+mb*j;
-      ulist_r[jju_index] = 0.0;
-      ulist_i[jju_index] = 0.0;
+      ulist(iatom,jnbor,jju_index).re = 0.0;
+      ulist(iatom,jnbor,jju_index).im = 0.0;
 
       for (int ma = 0; ma < j; ma++) {
         const int jju_index = jju+mb+mb*j+ma;
         const int jjup_index = jjup+mb*j+ma;
         rootpq = rootpqarray(j - ma,j - mb);
-        ulist_r[jju_index] +=
+        ulist(iatom,jnbor,jju_index).re +=
           rootpq *
-          (a_r * ulist_r[jjup_index] +
-           a_i * ulist_i[jjup_index]);
-        ulist_i[jju_index] +=
+          (a_r * ulist(iatom,jnbor,jjup_index).re +
+           a_i * ulist(iatom,jnbor,jjup_index).im);
+        ulist(iatom,jnbor,jju_index).im +=
           rootpq *
-          (a_r * ulist_i[jjup_index] -
-           a_i * ulist_r[jjup_index]);
+          (a_r * ulist(iatom,jnbor,jjup_index).im -
+           a_i * ulist(iatom,jnbor,jjup_index).re);
 
         rootpq = rootpqarray(ma + 1,j - mb);
-        ulist_r[jju_index+1] =
+        ulist(iatom,jnbor,jju_index+1).re =
           -rootpq *
-          (b_r * ulist_r[jjup_index] +
-           b_i * ulist_i[jjup_index]);
-        ulist_i[jju_index+1] =
+          (b_r * ulist(iatom,jnbor,jjup_index).re +
+           b_i * ulist(iatom,jnbor,jjup_index).im);
+        ulist(iatom,jnbor,jju_index+1).im =
           -rootpq *
-          (b_r * ulist_i[jjup_index] -
-           b_i * ulist_r[jjup_index]);
+          (b_r * ulist(iatom,jnbor,jjup_index).im -
+           b_i * ulist(iatom,jnbor,jjup_index).re);
       }
     });
 
@@ -946,11 +774,11 @@ void SNAKokkos<DeviceType>::compute_uarray(const typename Kokkos::TeamPolicy<Dev
         const int jju_index = jju+mb*(j+1)+ma;
         const int jjup_index = jjup-mb*(j+1)-ma;
         if (mapar == 1) {
-          ulist_r[jjup_index] = ulist_r[jju_index];
-          ulist_i[jjup_index] = -ulist_i[jju_index];
+          ulist(iatom,jnbor,jjup_index).re = ulist(iatom,jnbor,jju_index).re;
+          ulist(iatom,jnbor,jjup_index).im = -ulist(iatom,jnbor,jju_index).im;
         } else {
-          ulist_r[jjup_index] = -ulist_r[jju_index];
-          ulist_i[jjup_index] = ulist_i[jju_index];
+          ulist(iatom,jnbor,jjup_index).re = -ulist(iatom,jnbor,jju_index).re;
+          ulist(iatom,jnbor,jjup_index).im = ulist(iatom,jnbor,jju_index).im;
         }
         mapar = -mapar;
       }
@@ -965,10 +793,10 @@ void SNAKokkos<DeviceType>::compute_uarray(const typename Kokkos::TeamPolicy<Dev
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
+void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom, int jnbor,
                           double x, double y, double z,
                           double z0, double r, double dz0dr,
-                          double wj, double rcut, int jj)
+                          double wj, double rcut)
 {
   double r0inv;
   double a_r, a_i, b_r, b_i;
@@ -1012,17 +840,12 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
   db_i[0] += -r0inv;
   db_r[1] += r0inv;
 
-  Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
-    ulist_r(ulist_r_ij,jj,Kokkos::ALL);
-  Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
-    ulist_i(ulist_i_ij,jj,Kokkos::ALL);
-
-  dulist_r(0,0) = 0.0;
-  dulist_r(0,1) = 0.0;
-  dulist_r(0,2) = 0.0;
-  dulist_i(0,0) = 0.0;
-  dulist_i(0,1) = 0.0;
-  dulist_i(0,2) = 0.0;
+  dulist(iatom,jnbor,0,0).re = 0.0;
+  dulist(iatom,jnbor,0,1).re = 0.0;
+  dulist(iatom,jnbor,0,2).re = 0.0;
+  dulist(iatom,jnbor,0,0).im = 0.0;
+  dulist(iatom,jnbor,0,1).im = 0.0;
+  dulist(iatom,jnbor,0,2).im = 0.0;
 
   for (int j = 1; j <= twojmax; j++) {
     int jju = idxu_block[j];
@@ -1031,42 +854,42 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
         [&] (const int& mb) {
     //for (int mb = 0; 2*mb <= j; mb++) {
       const int jju_index = jju+mb+mb*j;
-      dulist_r(jju_index,0) = 0.0;
-      dulist_r(jju_index,1) = 0.0;
-      dulist_r(jju_index,2) = 0.0;
-      dulist_i(jju_index,0) = 0.0;
-      dulist_i(jju_index,1) = 0.0;
-      dulist_i(jju_index,2) = 0.0;
+      dulist(iatom,jnbor,jju_index,0).re = 0.0;
+      dulist(iatom,jnbor,jju_index,1).re = 0.0;
+      dulist(iatom,jnbor,jju_index,2).re = 0.0;
+      dulist(iatom,jnbor,jju_index,0).im = 0.0;
+      dulist(iatom,jnbor,jju_index,1).im = 0.0;
+      dulist(iatom,jnbor,jju_index,2).im = 0.0;
 
       for (int ma = 0; ma < j; ma++) {
         const int jju_index = jju+mb+mb*j+ma;
         const int jjup_index = jjup+mb*j+ma;
         rootpq = rootpqarray(j - ma,j - mb);
         for (int k = 0; k < 3; k++) {
-          dulist_r(jju_index,k) +=
-            rootpq * (da_r[k] * ulist_r[jjup_index] +
-                      da_i[k] * ulist_i[jjup_index] +
-                      a_r * dulist_r(jjup_index,k) +
-                      a_i * dulist_i(jjup_index,k));
-          dulist_i(jju_index,k) +=
-            rootpq * (da_r[k] * ulist_i[jjup_index] -
-                      da_i[k] * ulist_r[jjup_index] +
-                      a_r * dulist_i(jjup_index,k) -
-                      a_i * dulist_r(jjup_index,k));
+          dulist(iatom,jnbor,jju_index,k).re +=
+            rootpq * (da_r[k] * ulist(iatom,jnbor,jjup_index).re +
+                      da_i[k] * ulist(iatom,jnbor,jjup_index).im +
+                      a_r * dulist(iatom,jnbor,jjup_index,k).re +
+                      a_i * dulist(iatom,jnbor,jjup_index,k).im);
+          dulist(iatom,jnbor,jju_index,k).im +=
+            rootpq * (da_r[k] * ulist(iatom,jnbor,jjup_index).im -
+                      da_i[k] * ulist(iatom,jnbor,jjup_index).re +
+                      a_r * dulist(iatom,jnbor,jjup_index,k).im -
+                      a_i * dulist(iatom,jnbor,jjup_index,k).re);
         }
 
         rootpq = rootpqarray(ma + 1,j - mb);
         for (int k = 0; k < 3; k++) {
-          dulist_r(jju_index+1,k) =
-            -rootpq * (db_r[k] * ulist_r[jjup_index] +
-                       db_i[k] * ulist_i[jjup_index] +
-                       b_r * dulist_r(jjup_index,k) +
-                       b_i * dulist_i(jjup_index,k));
-          dulist_i(jju_index+1,k) =
-            -rootpq * (db_r[k] * ulist_i[jjup_index] -
-                       db_i[k] * ulist_r[jjup_index] +
-                       b_r * dulist_i(jjup_index,k) -
-                       b_i * dulist_r(jjup_index,k));
+          dulist(iatom,jnbor,jju_index+1,k).re =
+            -rootpq * (db_r[k] * ulist(iatom,jnbor,jjup_index).re +
+                       db_i[k] * ulist(iatom,jnbor,jjup_index).im +
+                       b_r * dulist(iatom,jnbor,jjup_index,k).re +
+                       b_i * dulist(iatom,jnbor,jjup_index,k).im);
+          dulist(iatom,jnbor,jju_index+1,k).im =
+            -rootpq * (db_r[k] * ulist(iatom,jnbor,jjup_index).im -
+                       db_i[k] * ulist(iatom,jnbor,jjup_index).re +
+                       b_r * dulist(iatom,jnbor,jjup_index,k).im -
+                       b_i * dulist(iatom,jnbor,jjup_index,k).re);
         }
       }
     });
@@ -1086,13 +909,13 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
         const int jjup_index = jjup-mb*(j+1)-ma;
         if (mapar == 1) {
           for (int k = 0; k < 3; k++) {
-            dulist_r(jjup_index,k) = dulist_r(jju_index,k);
-            dulist_i(jjup_index,k) = -dulist_i(jju_index,k);
+            dulist(iatom,jnbor,jjup_index,k).re = dulist(iatom,jnbor,jju_index,k).re;
+            dulist(iatom,jnbor,jjup_index,k).im = -dulist(iatom,jnbor,jju_index,k).im;
           }
         } else {
           for (int k = 0; k < 3; k++) {
-            dulist_r(jjup_index,k) = -dulist_r(jju_index,k);
-            dulist_i(jjup_index,k) = dulist_i(jju_index,k);
+            dulist(iatom,jnbor,jjup_index,k).re = -dulist(iatom,jnbor,jju_index,k).re;
+            dulist(iatom,jnbor,jjup_index,k).im = dulist(iatom,jnbor,jju_index,k).im;
           }
         }
         mapar = -mapar;
@@ -1110,89 +933,24 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
     int jju = idxu_block[j];
     for (int mb = 0; 2*mb <= j; mb++)
       for (int ma = 0; ma <= j; ma++) {
-        dulist_r(jju,0) = dsfac * ulist_r[jju] * ux +
-                                  sfac * dulist_r(jju,0);
-        dulist_i(jju,0) = dsfac * ulist_i[jju] * ux +
-                                  sfac * dulist_i(jju,0);
-        dulist_r(jju,1) = dsfac * ulist_r[jju] * uy +
-                                  sfac * dulist_r(jju,1);
-        dulist_i(jju,1) = dsfac * ulist_i[jju] * uy +
-                                  sfac * dulist_i(jju,1);
-        dulist_r(jju,2) = dsfac * ulist_r[jju] * uz +
-                                  sfac * dulist_r(jju,2);
-        dulist_i(jju,2) = dsfac * ulist_i[jju] * uz +
-                                  sfac * dulist_i(jju,2);
+        dulist(iatom,jnbor,jju,0).re = dsfac * ulist(iatom,jnbor,jju).re * ux +
+                                  sfac * dulist(iatom,jnbor,jju,0).re;
+        dulist(iatom,jnbor,jju,0).im = dsfac * ulist(iatom,jnbor,jju).im * ux +
+                                  sfac * dulist(iatom,jnbor,jju,0).im;
+        dulist(iatom,jnbor,jju,1).re = dsfac * ulist(iatom,jnbor,jju).re * uy +
+                                  sfac * dulist(iatom,jnbor,jju,1).re;
+        dulist(iatom,jnbor,jju,1).im = dsfac * ulist(iatom,jnbor,jju).im * uy +
+                                  sfac * dulist(iatom,jnbor,jju,1).im;
+        dulist(iatom,jnbor,jju,2).re = dsfac * ulist(iatom,jnbor,jju).re * uz +
+                                  sfac * dulist(iatom,jnbor,jju,2).re;
+        dulist(iatom,jnbor,jju,2).im = dsfac * ulist(iatom,jnbor,jju).im * uz +
+                                  sfac * dulist(iatom,jnbor,jju,2).im;
 
         jju++;
       }
   }
 }
 
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::create_team_scratch_arrays(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
-{
-  ulisttot_r_a = ulisttot_r = t_sna_1d(team.team_scratch(1),idxu_max);
-  ulisttot_i_a = ulisttot_i = t_sna_1d(team.team_scratch(1),idxu_max);
-  ylist_r = t_sna_1d(team.team_scratch(1),idxu_max);
-  ylist_i = t_sna_1d(team.team_scratch(1),idxu_max);
-  zlist_r = t_sna_1d(team.team_scratch(1),idxz_max);
-  zlist_i = t_sna_1d(team.team_scratch(1),idxz_max);
-  blist = t_sna_1d(team.team_scratch(1),idxb_max);
-
-  rij = t_sna_2d(team.team_scratch(1),nmax,3);
-  rcutij = t_sna_1d(team.team_scratch(1),nmax);
-  wj = t_sna_1d(team.team_scratch(1),nmax);
-  inside = t_sna_1i(team.team_scratch(1),nmax);
-  ulist_r_ij = t_sna_2d(team.team_scratch(1),nmax,idxu_max);
-  ulist_i_ij = t_sna_2d(team.team_scratch(1),nmax,idxu_max);
-}
-
-template<class DeviceType>
-inline
-T_INT SNAKokkos<DeviceType>::size_team_scratch_arrays() {
-  T_INT size = 0;
-
-  size += t_sna_1d::shmem_size(idxu_max)*2; // ulisttot
-  size += t_sna_1d::shmem_size(idxu_max)*2; // ylist
-  size += t_sna_1d::shmem_size(idxz_max)*2; // zlist
-  size += t_sna_1d::shmem_size(idxb_max); // blist
-
-  size += t_sna_2d::shmem_size(nmax,3); // rij
-  size += t_sna_1d::shmem_size(nmax); // rcutij
-  size += t_sna_1d::shmem_size(nmax); // wj
-  size += t_sna_1i::shmem_size(nmax); // inside
-  size += t_sna_2d::shmem_size(nmax,idxu_max)*2; // ulist_ij
-
-  return size;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::create_thread_scratch_arrays(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
-{
-  dblist = t_sna_2d(team.thread_scratch(1),idxb_max,3);
-  ulist_r = t_sna_1d(team.thread_scratch(1),idxu_max);
-  ulist_i = t_sna_1d(team.thread_scratch(1),idxu_max);
-  dulist_r = t_sna_2d(team.thread_scratch(1),idxu_max,3);
-  dulist_i = t_sna_2d(team.thread_scratch(1),idxu_max,3);
-}
-
-template<class DeviceType>
-inline
-T_INT SNAKokkos<DeviceType>::size_thread_scratch_arrays() {
-  T_INT size = 0;
-
-  size += t_sna_2d::shmem_size(idxb_max,3); // dblist
-  size += t_sna_1d::shmem_size(idxu_max)*2; // ulist
-  size += t_sna_2d::shmem_size(idxu_max,3)*2; // dulist
-  return size;
-}
-
 /* ----------------------------------------------------------------------
    factorial n, wrapper for precomputed table
 ------------------------------------------------------------------------- */
@@ -1558,14 +1316,13 @@ double SNAKokkos<DeviceType>::memory_usage()
   bytes += jdimpq*jdimpq * sizeof(double);               // pqarray
   bytes += idxcg_max * sizeof(double);                   // cglist
 
-  bytes += idxu_max * sizeof(double) * 2;                // ulist
-  bytes += idxu_max * sizeof(double) * 2;                // ulisttot
-  bytes += idxu_max * 3 * sizeof(double) * 2;            // dulist
-
-  bytes += idxz_max * sizeof(double) * 2;                // zlist
-  bytes += idxb_max * sizeof(double);                    // blist
-  bytes += idxb_max * 3 * sizeof(double);                // dblist
-  bytes += idxu_max * sizeof(double) * 2;                // ylist
+  bytes += natom * idxu_max * sizeof(double) * 2;        // ulist
+  bytes += natom * idxu_max * sizeof(double) * 2;        // ulisttot
+  bytes += natom * idxu_max * 3 * sizeof(double) * 2;    // dulist
+                                                       
+  bytes += natom * idxz_max * sizeof(double) * 2;        // zlist
+  bytes += natom * idxb_max * sizeof(double);            // blist
+  bytes += natom * idxu_max * sizeof(double) * 2;        // ylist
 
   bytes += jdim * jdim * jdim * sizeof(int);             // idxcg_block
   bytes += jdim * sizeof(int);                           // idxu_block
@@ -1577,11 +1334,11 @@ double SNAKokkos<DeviceType>::memory_usage()
 
   bytes += jdim * sizeof(double);                        // bzero
 
-  bytes += nmax * 3 * sizeof(double);                    // rij
-  bytes += nmax * sizeof(int);                           // inside
-  bytes += nmax * sizeof(double);                        // wj
-  bytes += nmax * sizeof(double);                        // rcutij
-  bytes += nmax * idxu_max * sizeof(double) * 2;         // ulist_ij
+  bytes += natom * nmax * 3 * sizeof(double);            // rij
+  bytes += natom * nmax * sizeof(int);                   // inside
+  bytes += natom * nmax * sizeof(double);                // wj
+  bytes += natom * nmax * sizeof(double);                // rcutij
+  bytes += natom * nmax * idxu_max * sizeof(double) * 2; // ulist_ij
 
   return bytes;
 }

From 3acb09e3b10d81ff26d1cf58996271a6dcaf6991 Mon Sep 17 00:00:00 2001
From: Oliver Henrich <ohenrich@users.noreply.github.com>
Date: Fri, 19 Jul 2019 11:09:47 +0100
Subject: [PATCH 498/760] Corrected virial, altered calculation of stacking
 strength

---
 doc/src/pair_oxdna.txt                 |   8 +-
 doc/src/pair_oxdna2.txt                |  12 +-
 src/USER-CGDNA/bond_oxdna2_fene.cpp    |   4 +-
 src/USER-CGDNA/bond_oxdna2_fene.h      |   3 +-
 src/USER-CGDNA/bond_oxdna_fene.cpp     |  98 +++++++++++++++-
 src/USER-CGDNA/bond_oxdna_fene.h       |   4 +-
 src/USER-CGDNA/pair_oxdna2_coaxstk.cpp |   6 +-
 src/USER-CGDNA/pair_oxdna2_dh.cpp      |  10 +-
 src/USER-CGDNA/pair_oxdna2_excv.cpp    |   4 +-
 src/USER-CGDNA/pair_oxdna2_excv.h      |   2 +-
 src/USER-CGDNA/pair_oxdna2_stk.cpp     |  50 --------
 src/USER-CGDNA/pair_oxdna2_stk.h       |  53 ---------
 src/USER-CGDNA/pair_oxdna_coaxstk.cpp  |   6 +-
 src/USER-CGDNA/pair_oxdna_excv.cpp     |  44 +++----
 src/USER-CGDNA/pair_oxdna_excv.h       |   2 +-
 src/USER-CGDNA/pair_oxdna_hbond.cpp    |   6 +-
 src/USER-CGDNA/pair_oxdna_stk.cpp      | 155 ++++++++++++++++++++-----
 src/USER-CGDNA/pair_oxdna_stk.h        |   4 +-
 src/USER-CGDNA/pair_oxdna_xstk.cpp     |   6 +-
 19 files changed, 293 insertions(+), 184 deletions(-)
 delete mode 100644 src/USER-CGDNA/pair_oxdna2_stk.cpp
 delete mode 100644 src/USER-CGDNA/pair_oxdna2_stk.h

diff --git a/doc/src/pair_oxdna.txt b/doc/src/pair_oxdna.txt
index b63b5371cf..dfcd93c9a8 100644
--- a/doc/src/pair_oxdna.txt
+++ b/doc/src/pair_oxdna.txt
@@ -23,9 +23,11 @@ style1 = {hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxs
 style2 = {oxdna/excv} or {oxdna/stk} or {oxdna/hbond} or {oxdna/xstk} or {oxdna/coaxstk}
 args = list of arguments for these particular styles :ul
 
-  {oxdna/stk} args = seq T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+  {oxdna/stk} args = seq T xi kappa 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
     seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength)
     T = temperature (oxDNA units, 0.1 = 300 K)
+    xi = temperature-independent coefficient in stacking strength
+    kappa = coefficient of linear temperature dependence in stacking strength
   {oxdna/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
     seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength)
     eps = 1.077 (between base pairs A-T and C-G) or 0 (all other pairs) :pre
@@ -34,7 +36,7 @@ args = list of arguments for these particular styles :ul
 
 pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
 pair_coeff * * oxdna/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna/stk     seqdep 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/stk     seqdep 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
 pair_coeff * * oxdna/hbond   seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
 pair_coeff 1 4 oxdna/hbond   seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
 pair_coeff 2 3 oxdna/hbond   seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
@@ -62,7 +64,7 @@ NOTE: These pair styles have to be used together with the related oxDNA bond sty
 {oxdna/fene} for the connectivity of the phosphate backbone (see also documentation of
 "bond_style oxdna/fene"_bond_oxdna.html). Most of the coefficients
 in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model.
-Exceptions are the first and second coefficient after {oxdna/stk} (seq=seqdep and T=0.1 in the above example)
+Exceptions are the first four coefficients after {oxdna/stk} (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 in the above example)
 and the first coefficient after {oxdna/hbond} (seq=seqdep in the above example).
 When using a Langevin thermostat, e.g. through "fix langevin"_fix_langevin.html
 or "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html
diff --git a/doc/src/pair_oxdna2.txt b/doc/src/pair_oxdna2.txt
index f2963f7b17..3e462f384d 100644
--- a/doc/src/pair_oxdna2.txt
+++ b/doc/src/pair_oxdna2.txt
@@ -24,10 +24,12 @@ style1 = {hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/
 style2 = {oxdna2/excv} or {oxdna2/stk} or {oxdna2/hbond} or {oxdna2/xstk} or {oxdna2/coaxstk} or {oxdna2/dh}
 args = list of arguments for these particular styles :ul
 
-  {oxdna2/stk} args = seq T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+  {oxdna2/stk} args = seq T xi kappa 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
     seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength)
     T = temperature (oxDNA units, 0.1 = 300 K)
-  {oxdna/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+    xi = temperature-independent coefficient in stacking strength 
+    kappa = coefficient of linear temperature dependence in stacking strength 
+  {oxdna2/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
     seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength)
     eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs)
   {oxdna2/dh} args = T rhos qeff
@@ -39,7 +41,7 @@ args = list of arguments for these particular styles :ul
 
 pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
 pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna2/stk     seqdep 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/stk     seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
 pair_coeff * * oxdna2/hbond   seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
 pair_coeff 1 4 oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
 pair_coeff 2 3 oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
@@ -68,8 +70,8 @@ NOTE: These pair styles have to be used together with the related oxDNA2 bond st
 {oxdna2/fene} for the connectivity of the phosphate backbone (see also documentation of
 "bond_style oxdna2/fene"_bond_oxdna.html). Most of the coefficients
 in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model.
-Exceptions are the first and the second coefficient after {oxdna2/stk} (seq=seqdep and T=0.1 in the above example),
-the first coefficient after {oxdna/hbond} (seq=seqdep in the above example) and the three coefficients
+Exceptions are the first four coefficients after {oxdna2/stk} (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 in the above example),
+the first coefficient after {oxdna2/hbond} (seq=seqdep in the above example) and the three coefficients
 after {oxdna2/dh} (T=0.1, rhos=1.0, qeff=0.815 in the above example). When using a Langevin thermostat
 e.g. through "fix langevin"_fix_langevin.html or "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html
 the temperature coefficients have to be matched to the one used in the fix.
diff --git a/src/USER-CGDNA/bond_oxdna2_fene.cpp b/src/USER-CGDNA/bond_oxdna2_fene.cpp
index 39cbb04f88..557d62aac6 100644
--- a/src/USER-CGDNA/bond_oxdna2_fene.cpp
+++ b/src/USER-CGDNA/bond_oxdna2_fene.cpp
@@ -37,8 +37,8 @@ BondOxdna2Fene::~BondOxdna2Fene()
 /* ----------------------------------------------------------------------
     compute vector COM-sugar-phosphate backbone interaction site in oxDNA2
 ------------------------------------------------------------------------- */
-void BondOxdna2Fene::compute_interaction_sites(double e1[3],
-  double e2[3], double r[3])
+void BondOxdna2Fene::compute_interaction_sites(double e1[3], double e2[3],
+  double /*e3*/[3], double r[3])
 {
   double d_cs_x=-0.34, d_cs_y=+0.3408;
 
diff --git a/src/USER-CGDNA/bond_oxdna2_fene.h b/src/USER-CGDNA/bond_oxdna2_fene.h
index 0654c37a9c..4bcce337ed 100644
--- a/src/USER-CGDNA/bond_oxdna2_fene.h
+++ b/src/USER-CGDNA/bond_oxdna2_fene.h
@@ -28,7 +28,8 @@ class BondOxdna2Fene : public BondOxdnaFene {
  public:
   BondOxdna2Fene(class LAMMPS *);
   virtual ~BondOxdna2Fene();
-  virtual void compute_interaction_sites(double *, double *, double *);
+  virtual void compute_interaction_sites(double *, double *, double *,
+    double *);
 };
 
 }
diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp
index 8271668e3f..9d6453f5a8 100644
--- a/src/USER-CGDNA/bond_oxdna_fene.cpp
+++ b/src/USER-CGDNA/bond_oxdna_fene.cpp
@@ -55,8 +55,8 @@ BondOxdnaFene::~BondOxdnaFene()
 /* ----------------------------------------------------------------------
     compute vector COM-sugar-phosphate backbone interaction site in oxDNA
 ------------------------------------------------------------------------- */
-void BondOxdnaFene::compute_interaction_sites(double e1[3],
-  double /*e2*/[3], double r[3])
+void BondOxdnaFene::compute_interaction_sites(double e1[3], double /*e2*/[3],
+  double /*e3*/[3], double r[3])
 {
   double d_cs=-0.4;
 
@@ -66,6 +66,90 @@ void BondOxdnaFene::compute_interaction_sites(double e1[3],
 
 }
 
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+------------------------------------------------------------------------- */
+
+void BondOxdnaFene::ev_tally_xyz(int i, int j, int nlocal, int newton_bond,
+                    double ebond,
+                    double fx, double fy, double fz,
+                    double delx, double dely, double delz)
+{
+  double ebondhalf,v[6];
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) energy += ebond;
+      else {
+        ebondhalf = 0.5*ebond;
+        if (i < nlocal) energy += ebondhalf;
+        if (j < nlocal) energy += ebondhalf;
+      }
+    }
+    if (eflag_atom) {
+      ebondhalf = 0.5*ebond;
+      if (newton_bond || i < nlocal) eatom[i] += ebondhalf;
+      if (newton_bond || j < nlocal) eatom[j] += ebondhalf;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = delx*fx;
+    v[1] = dely*fy;
+    v[2] = delz*fz;
+    v[3] = delx*fy;
+    v[4] = delx*fz;
+    v[5] = dely*fz;
+
+    if (vflag_global) {
+      if (newton_bond) {
+        virial[0] += v[0];
+        virial[1] += v[1];
+        virial[2] += v[2];
+        virial[3] += v[3];
+        virial[4] += v[4];
+        virial[5] += v[5];
+      } else {
+        if (i < nlocal) {
+          virial[0] += 0.5*v[0];
+          virial[1] += 0.5*v[1];
+          virial[2] += 0.5*v[2];
+          virial[3] += 0.5*v[3];
+          virial[4] += 0.5*v[4];
+          virial[5] += 0.5*v[5];
+        }
+        if (j < nlocal) {
+          virial[0] += 0.5*v[0];
+          virial[1] += 0.5*v[1];
+          virial[2] += 0.5*v[2];
+          virial[3] += 0.5*v[3];
+          virial[4] += 0.5*v[4];
+          virial[5] += 0.5*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        vatom[i][0] += 0.5*v[0];
+        vatom[i][1] += 0.5*v[1];
+        vatom[i][2] += 0.5*v[2];
+        vatom[i][3] += 0.5*v[3];
+        vatom[i][4] += 0.5*v[4];
+        vatom[i][5] += 0.5*v[5];
+      }
+      if (newton_bond || j < nlocal) {
+        vatom[j][0] += 0.5*v[0];
+        vatom[j][1] += 0.5*v[1];
+        vatom[j][2] += 0.5*v[2];
+        vatom[j][3] += 0.5*v[3];
+        vatom[j][4] += 0.5*v[4];
+        vatom[j][5] += 0.5*v[5];
+      }
+    }
+  }
+}
+
 /* ----------------------------------------------------------------------
    compute function for oxDNA FENE-bond interaction
    s=sugar-phosphate backbone site, b=base site, st=stacking site
@@ -112,8 +196,8 @@ void BondOxdnaFene::compute(int eflag, int vflag)
     MathExtra::q_to_exyz(qb,bx,by,bz);
 
     // vector COM-backbone site a and b
-    compute_interaction_sites(ax,ay,ra_cs);
-    compute_interaction_sites(bx,by,rb_cs);
+    compute_interaction_sites(ax,ay,az,ra_cs);
+    compute_interaction_sites(bx,by,bz,rb_cs);
 
     // vector backbone site b to a
     delr[0] = x[a][0] + ra_cs[0] - x[b][0] - rb_cs[0];
@@ -182,7 +266,11 @@ void BondOxdnaFene::compute(int eflag, int vflag)
     }
 
     // increment energy and virial
-    if (evflag) ev_tally(a,b,nlocal,newton_bond,ebond,fbond,delr[0],delr[1],delr[2]);
+    // NOTE: The virial is calculated on the 'molecular' basis.
+    // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986))
+
+    if (evflag) ev_tally_xyz(a,b,nlocal,newton_bond,ebond,
+        delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
 
   }
 
diff --git a/src/USER-CGDNA/bond_oxdna_fene.h b/src/USER-CGDNA/bond_oxdna_fene.h
index 318ac31fc6..0c702d719a 100644
--- a/src/USER-CGDNA/bond_oxdna_fene.h
+++ b/src/USER-CGDNA/bond_oxdna_fene.h
@@ -28,7 +28,8 @@ class BondOxdnaFene : public Bond {
  public:
   BondOxdnaFene(class LAMMPS *);
   virtual ~BondOxdnaFene();
-  virtual void compute_interaction_sites(double *, double *, double *);
+  virtual void compute_interaction_sites(double *, double *, double *,
+    double *);
   virtual void compute(int, int);
   void coeff(int, char **);
   void init_style();
@@ -42,6 +43,7 @@ class BondOxdnaFene : public Bond {
   double *k,*Delta,*r0; // FENE
 
   void allocate();
+  void ev_tally_xyz(int, int, int, int, double, double, double, double, double, double, double);
 };
 
 }
diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
index dfea97f0bf..4fde5e37b4 100644
--- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
@@ -383,7 +383,11 @@ void PairOxdna2Coaxstk::compute(int eflag, int vflag)
       }
 
       // increment energy and virial
-      if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_st[0],delr_st[1],delr_st[2]);
+      // NOTE: The virial is calculated on the 'molecular' basis.
+      // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986))
+
+      if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0,
+          delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
 
       // pure torques not expressible as r x f
 
diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp
index b4afad12db..ca5f44b815 100644
--- a/src/USER-CGDNA/pair_oxdna2_dh.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp
@@ -223,10 +223,14 @@ void PairOxdna2Dh::compute(int eflag, int vflag)
 
         }
 
-        // increment energy and virial
 
-        if (evflag) ev_tally(a,b,nlocal,newton_pair,
-                evdwl,0.0,fpair,delr[0],delr[1],delr[2]);
+        // increment energy and virial
+        // NOTE: The virial is calculated on the 'molecular' basis.
+        // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986))
+
+        if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0,
+            delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
+
       }
 
     }
diff --git a/src/USER-CGDNA/pair_oxdna2_excv.cpp b/src/USER-CGDNA/pair_oxdna2_excv.cpp
index 4329fbe071..f2fb77b3b2 100644
--- a/src/USER-CGDNA/pair_oxdna2_excv.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_excv.cpp
@@ -39,8 +39,8 @@ PairOxdna2Excv::~PairOxdna2Excv()
 /* ----------------------------------------------------------------------
     compute vector COM-excluded volume interaction sites in oxDNA2
 ------------------------------------------------------------------------- */
-void PairOxdna2Excv::compute_interaction_sites(double e1[3],
-  double e2[3], double rs[3], double rb[3])
+void PairOxdna2Excv::compute_interaction_sites(double e1[3], double e2[3], 
+    double /*e3*/[3], double rs[3], double rb[3])
 {
   double d_cs_x=-0.34, d_cs_y=+0.3408, d_cb=+0.4;
 
diff --git a/src/USER-CGDNA/pair_oxdna2_excv.h b/src/USER-CGDNA/pair_oxdna2_excv.h
index 33eacbed9c..d61317009b 100644
--- a/src/USER-CGDNA/pair_oxdna2_excv.h
+++ b/src/USER-CGDNA/pair_oxdna2_excv.h
@@ -28,7 +28,7 @@ class PairOxdna2Excv : public PairOxdnaExcv {
  public:
   PairOxdna2Excv(class LAMMPS *);
   virtual ~PairOxdna2Excv();
-  virtual void compute_interaction_sites(double *,
+  virtual void compute_interaction_sites(double *, double *,
     double *, double *, double *);
 };
 
diff --git a/src/USER-CGDNA/pair_oxdna2_stk.cpp b/src/USER-CGDNA/pair_oxdna2_stk.cpp
deleted file mode 100644
index f479572aa6..0000000000
--- a/src/USER-CGDNA/pair_oxdna2_stk.cpp
+++ /dev/null
@@ -1,50 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-/* ----------------------------------------------------------------------
-   Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
-------------------------------------------------------------------------- */
-
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include "pair_oxdna2_stk.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-PairOxdna2Stk::PairOxdna2Stk(LAMMPS *lmp) : PairOxdnaStk(lmp)
-{
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairOxdna2Stk::~PairOxdna2Stk()
-{
-
-}
-
-/* ----------------------------------------------------------------------
-   return temperature dependent oxDNA2 stacking strength
-------------------------------------------------------------------------- */
-
-double PairOxdna2Stk::stacking_strength(double T)
-{
-  double eps;
-
-  eps = 1.3523 + 2.6717 * T;
-
-  return eps;
-}
diff --git a/src/USER-CGDNA/pair_oxdna2_stk.h b/src/USER-CGDNA/pair_oxdna2_stk.h
deleted file mode 100644
index 7654e5db2f..0000000000
--- a/src/USER-CGDNA/pair_oxdna2_stk.h
+++ /dev/null
@@ -1,53 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(oxdna2/stk,PairOxdna2Stk)
-
-#else
-
-#ifndef LMP_PAIR_OXDNA2_STK_H
-#define LMP_PAIR_OXDNA2_STK_H
-
-#include "pair_oxdna_stk.h"
-
-namespace LAMMPS_NS {
-
-class PairOxdna2Stk : public PairOxdnaStk {
- public:
-  PairOxdna2Stk(class LAMMPS *);
-  virtual ~PairOxdna2Stk();
-
- protected:
-  virtual double stacking_strength(double);
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-*/
diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
index 6f3fa4fa4e..6b10117f91 100644
--- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
@@ -450,7 +450,11 @@ void PairOxdnaCoaxstk::compute(int eflag, int vflag)
       }
 
       // increment energy and virial
-      if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_st[0],delr_st[1],delr_st[2]);
+      // NOTE: The virial is calculated on the 'molecular' basis.
+      // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986))
+
+      if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0,
+          delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
 
       // pure torques not expressible as r x f
 
diff --git a/src/USER-CGDNA/pair_oxdna_excv.cpp b/src/USER-CGDNA/pair_oxdna_excv.cpp
index 82af5ed1c7..ddfe32946c 100644
--- a/src/USER-CGDNA/pair_oxdna_excv.cpp
+++ b/src/USER-CGDNA/pair_oxdna_excv.cpp
@@ -91,8 +91,8 @@ PairOxdnaExcv::~PairOxdnaExcv()
 /* ----------------------------------------------------------------------
     compute vector COM-excluded volume interaction sites in oxDNA
 ------------------------------------------------------------------------- */
-void PairOxdnaExcv::compute_interaction_sites(double e1[3],
-  double /*e2*/[3], double rs[3], double rb[3])
+void PairOxdnaExcv::compute_interaction_sites(double e1[3], double /*e2*/[3], 
+    double /*e3*/[3], double rs[3], double rb[3])
 {
   double d_cs=-0.4, d_cb=+0.4;
 
@@ -162,7 +162,7 @@ void PairOxdnaExcv::compute(int eflag, int vflag)
     MathExtra::q_to_exyz(qa,ax,ay,az);
 
     // vector COM - backbone and base site a
-    compute_interaction_sites(ax,ay,ra_cs,ra_cb);
+    compute_interaction_sites(ax,ay,az,ra_cs,ra_cb);
 
     rtmp_s[0] = x[a][0] + ra_cs[0];
     rtmp_s[1] = x[a][1] + ra_cs[1];
@@ -187,7 +187,7 @@ void PairOxdnaExcv::compute(int eflag, int vflag)
       MathExtra::q_to_exyz(qb,bx,by,bz);
 
       // vector COM - backbone and base site b
-      compute_interaction_sites(bx,by,rb_cs,rb_cb);
+      compute_interaction_sites(bx,by,bz,rb_cs,rb_cb);
 
       // vector backbone site b to a
       delr_ss[0] = rtmp_s[0] - (x[b][0] + rb_cs[0]);
@@ -225,14 +225,17 @@ void PairOxdnaExcv::compute(int eflag, int vflag)
         fpair *= factor_lj;
         evdwl *= factor_lj;
 
-        // increment energy and virial
-        if (evflag) ev_tally(a,b,nlocal,newton_pair,
-                evdwl,0.0,fpair,delr_ss[0],delr_ss[1],delr_ss[2]);
-
         delf[0] = delr_ss[0]*fpair;
         delf[1] = delr_ss[1]*fpair;
         delf[2] = delr_ss[2]*fpair;
 
+        // increment energy and virial
+        // NOTE: The virial is calculated on the 'molecular' basis.
+        // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986))
+
+        if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0,
+            delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
+
         f[a][0] += delf[0];
         f[a][1] += delf[1];
         f[a][2] += delf[2];
@@ -259,21 +262,20 @@ void PairOxdnaExcv::compute(int eflag, int vflag)
 
       }
 
-
       // backbone-base
       if (rsq_sb < cutsq_sb_c[atype][btype]) {
 
         evdwl = F3(rsq_sb,cutsq_sb_ast[atype][btype],cut_sb_c[atype][btype],lj1_sb[atype][btype],
                         lj2_sb[atype][btype],epsilon_sb[atype][btype],b_sb[atype][btype],fpair);
 
-        // increment energy and virial
-        if (evflag) ev_tally(a,b,nlocal,newton_pair,
-                evdwl,0.0,fpair,delr_sb[0],delr_sb[1],delr_sb[2]);
-
         delf[0] = delr_sb[0]*fpair;
         delf[1] = delr_sb[1]*fpair;
         delf[2] = delr_sb[2]*fpair;
 
+        // increment energy and virial
+        if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0,
+            delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
+
         f[a][0] += delf[0];
         f[a][1] += delf[1];
         f[a][2] += delf[2];
@@ -306,14 +308,14 @@ void PairOxdnaExcv::compute(int eflag, int vflag)
         evdwl = F3(rsq_bs,cutsq_sb_ast[atype][btype],cut_sb_c[atype][btype],lj1_sb[atype][btype],
                         lj2_sb[atype][btype],epsilon_sb[atype][btype],b_sb[atype][btype],fpair);
 
-        // increment energy and virial
-        if (evflag) ev_tally(a,b,nlocal,newton_pair,
-                evdwl,0.0,fpair,delr_bs[0],delr_bs[1],delr_bs[2]);
-
         delf[0] = delr_bs[0]*fpair;
         delf[1] = delr_bs[1]*fpair;
         delf[2] = delr_bs[2]*fpair;
 
+        // increment energy and virial
+        if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0,
+            delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
+
         f[a][0] += delf[0];
         f[a][1] += delf[1];
         f[a][2] += delf[2];
@@ -346,14 +348,14 @@ void PairOxdnaExcv::compute(int eflag, int vflag)
         evdwl = F3(rsq_bb,cutsq_bb_ast[atype][btype],cut_bb_c[atype][btype],lj1_bb[atype][btype],
                         lj2_bb[atype][btype],epsilon_bb[atype][btype],b_bb[atype][btype],fpair);
 
-        // increment energy and virial
-        if (evflag) ev_tally(a,b,nlocal,newton_pair,
-                evdwl,0.0,fpair,delr_bb[0],delr_bb[1],delr_bb[2]);
-
         delf[0] = delr_bb[0]*fpair;
         delf[1] = delr_bb[1]*fpair;
         delf[2] = delr_bb[2]*fpair;
 
+        // increment energy and virial
+        if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0,
+            delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
+
         f[a][0] += delf[0];
         f[a][1] += delf[1];
         f[a][2] += delf[2];
diff --git a/src/USER-CGDNA/pair_oxdna_excv.h b/src/USER-CGDNA/pair_oxdna_excv.h
index 9cae6ac528..c80a112fec 100644
--- a/src/USER-CGDNA/pair_oxdna_excv.h
+++ b/src/USER-CGDNA/pair_oxdna_excv.h
@@ -28,7 +28,7 @@ class PairOxdnaExcv : public Pair {
  public:
   PairOxdnaExcv(class LAMMPS *);
   virtual ~PairOxdnaExcv();
-  virtual void compute_interaction_sites(double *, double *,
+  virtual void compute_interaction_sites(double *, double *, double *,
     double *, double *);
   virtual void compute(int, int);
   void settings(int, char **);
diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp
index 8cd28f10c8..03e83e1324 100644
--- a/src/USER-CGDNA/pair_oxdna_hbond.cpp
+++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp
@@ -410,7 +410,11 @@ void PairOxdnaHbond::compute(int eflag, int vflag)
       }
 
       // increment energy and virial
-      if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_hb[0],delr_hb[1],delr_hb[2]);
+      // NOTE: The virial is calculated on the 'molecular' basis.
+      // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986))
+
+      if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0,
+          delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
 
       // pure torques not expressible as r x f
 
diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp
index 93c65979ac..3c7a3f05bc 100644
--- a/src/USER-CGDNA/pair_oxdna_stk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_stk.cpp
@@ -106,6 +106,94 @@ PairOxdnaStk::~PairOxdnaStk()
   }
 }
 
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+
+   NOTE: Although this is a pair style interaction, the algorithm below
+   follows the virial incrementation of the bond style. This is because 
+   the bond topology is used in the main compute loop.
+------------------------------------------------------------------------- */
+
+void PairOxdnaStk::ev_tally_xyz(int i, int j, int nlocal, int newton_bond,
+                    double evdwl,
+                    double fx, double fy, double fz,
+                    double delx, double dely, double delz)
+{
+  double evdwlhalf,v[6];
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) eng_vdwl += evdwl;
+      else {
+        evdwlhalf = 0.5*evdwl;
+        if (i < nlocal) eng_vdwl += evdwlhalf;
+        if (j < nlocal) eng_vdwl += evdwlhalf;
+      }
+    }
+    if (eflag_atom) {
+      evdwlhalf = 0.5*evdwl;
+      if (newton_bond || i < nlocal) eatom[i] += evdwlhalf;
+      if (newton_bond || j < nlocal) eatom[j] += evdwlhalf;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = delx*fx;
+    v[1] = dely*fy;
+    v[2] = delz*fz;
+    v[3] = delx*fy;
+    v[4] = delx*fz;
+    v[5] = dely*fz;
+
+    if (vflag_global) {
+      if (newton_bond) {
+        virial[0] += v[0];
+        virial[1] += v[1];
+        virial[2] += v[2];
+        virial[3] += v[3];
+        virial[4] += v[4];
+        virial[5] += v[5];
+      } else {
+        if (i < nlocal) {
+          virial[0] += 0.5*v[0];
+          virial[1] += 0.5*v[1];
+          virial[2] += 0.5*v[2];
+          virial[3] += 0.5*v[3];
+          virial[4] += 0.5*v[4];
+          virial[5] += 0.5*v[5];
+        }
+        if (j < nlocal) {
+          virial[0] += 0.5*v[0];
+          virial[1] += 0.5*v[1];
+          virial[2] += 0.5*v[2];
+          virial[3] += 0.5*v[3];
+          virial[4] += 0.5*v[4];
+          virial[5] += 0.5*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        vatom[i][0] += 0.5*v[0];
+        vatom[i][1] += 0.5*v[1];
+        vatom[i][2] += 0.5*v[2];
+        vatom[i][3] += 0.5*v[3];
+        vatom[i][4] += 0.5*v[4];
+        vatom[i][5] += 0.5*v[5];
+      }
+      if (newton_bond || j < nlocal) {
+        vatom[j][0] += 0.5*v[0];
+        vatom[j][1] += 0.5*v[1];
+        vatom[j][2] += 0.5*v[2];
+        vatom[j][3] += 0.5*v[3];
+        vatom[j][4] += 0.5*v[4];
+        vatom[j][5] += 0.5*v[5];
+      }
+    }
+  }
+}
+
 /* ----------------------------------------------------------------------
    compute function for oxDNA pair interactions
    s=sugar-phosphate backbone site, b=base site, st=stacking site
@@ -295,9 +383,6 @@ void PairOxdnaStk::compute(int eflag, int vflag)
     // early rejection criterium
     if (evdwl) {
 
-    // increment energy
-    if (evflag) ev_tally(a,b,nlocal,newton_bond,evdwl,0.0,0.0,0.0,0.0,0.0);
-
     df1 = DF1(r_st, epsilon_st[atype][btype], a_st[atype][btype], cut_st_0[atype][btype],
         cut_st_lc[atype][btype], cut_st_hc[atype][btype], cut_st_lo[atype][btype], cut_st_hi[atype][btype],
         b_st_lo[atype][btype], b_st_hi[atype][btype]);
@@ -366,7 +451,7 @@ void PairOxdnaStk::compute(int eflag, int vflag)
 
     }
 
-    // increment forces, torques and virial
+    // increment forces and torques
 
     if (newton_bond || a < nlocal) {
 
@@ -402,7 +487,12 @@ void PairOxdnaStk::compute(int eflag, int vflag)
 
     }
 
-    if (evflag) ev_tally(a,b,nlocal,newton_bond,0.0,0.0,fpair,delr_st[0],delr_st[1],delr_st[2]);
+    // increment energy and virial
+    // NOTE: The virial is calculated on the 'molecular' basis.
+    // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986))
+
+    if (evflag) ev_tally_xyz(a,b,nlocal,newton_bond,evdwl,
+        delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
 
     // force, torque and virial contribution for forces between backbone sites
 
@@ -444,7 +534,7 @@ void PairOxdnaStk::compute(int eflag, int vflag)
 
     }
 
-    // increment forces, torques and virial
+    // increment forces and torques
 
     if (newton_bond || a < nlocal) {
 
@@ -480,8 +570,9 @@ void PairOxdnaStk::compute(int eflag, int vflag)
 
     }
 
-    if (evflag) ev_tally(a,b,nlocal,newton_bond,0.0,0.0,fpair,delr_ss[0],delr_ss[1],delr_ss[2]);
-
+    // increment virial only
+    if (evflag) ev_tally_xyz(a,b,nlocal,newton_bond,0.0,
+        delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
 
     // pure torques not expressible as r x f
 
@@ -656,11 +747,11 @@ void PairOxdnaStk::settings(int narg, char **/*arg*/)
    return temperature dependent oxDNA stacking strength
 ------------------------------------------------------------------------- */
 
-double PairOxdnaStk::stacking_strength(double T)
+double PairOxdnaStk::stacking_strength(double xi_st, double kappa_st, double T)
 {
   double eps;
 
-  eps = 1.3448 + 2.6568 * T;
+  eps = xi_st + kappa_st * T;
 
   return eps;
 }
@@ -673,7 +764,7 @@ void PairOxdnaStk::coeff(int narg, char **arg)
 {
   int count;
 
-  if (narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk");
+  if (narg != 24) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk");
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;
@@ -683,7 +774,7 @@ void PairOxdnaStk::coeff(int narg, char **arg)
   // stacking interaction
   count = 0;
 
-  double T, epsilon_st_one, a_st_one, b_st_lo_one, b_st_hi_one;
+  double T, epsilon_st_one, xi_st_one, kappa_st_one, a_st_one, b_st_lo_one, b_st_hi_one;
   double cut_st_0_one, cut_st_c_one, cut_st_lo_one, cut_st_hi_one;
   double cut_st_lc_one, cut_st_hc_one, tmp, shift_st_one;
 
@@ -706,27 +797,29 @@ void PairOxdnaStk::coeff(int narg, char **arg)
   if (strcmp(arg[2],"seqdep") == 0) seqdepflag = 1;
 
   T = force->numeric(FLERR,arg[3]);
-  epsilon_st_one = stacking_strength(T);
+  xi_st_one = force->numeric(FLERR,arg[4]);
+  kappa_st_one = force->numeric(FLERR,arg[5]);
+  epsilon_st_one = stacking_strength(xi_st_one, kappa_st_one, T);
 
-  a_st_one = force->numeric(FLERR,arg[4]);
-  cut_st_0_one = force->numeric(FLERR,arg[5]);
-  cut_st_c_one = force->numeric(FLERR,arg[6]);
-  cut_st_lo_one = force->numeric(FLERR,arg[7]);
-  cut_st_hi_one = force->numeric(FLERR,arg[8]);
+  a_st_one = force->numeric(FLERR,arg[6]);
+  cut_st_0_one = force->numeric(FLERR,arg[7]);
+  cut_st_c_one = force->numeric(FLERR,arg[8]);
+  cut_st_lo_one = force->numeric(FLERR,arg[9]);
+  cut_st_hi_one = force->numeric(FLERR,arg[10]);
 
-  a_st4_one = force->numeric(FLERR,arg[9]);
-  theta_st4_0_one = force->numeric(FLERR,arg[10]);
-  dtheta_st4_ast_one = force->numeric(FLERR,arg[11]);
-  a_st5_one = force->numeric(FLERR,arg[12]);
-  theta_st5_0_one = force->numeric(FLERR,arg[13]);
-  dtheta_st5_ast_one = force->numeric(FLERR,arg[14]);
-  a_st6_one = force->numeric(FLERR,arg[15]);
-  theta_st6_0_one = force->numeric(FLERR,arg[16]);
-  dtheta_st6_ast_one = force->numeric(FLERR,arg[17]);
-  a_st1_one = force->numeric(FLERR,arg[18]);
-  cosphi_st1_ast_one = force->numeric(FLERR,arg[19]);
-  a_st2_one = force->numeric(FLERR,arg[20]);
-  cosphi_st2_ast_one = force->numeric(FLERR,arg[21]);
+  a_st4_one = force->numeric(FLERR,arg[11]);
+  theta_st4_0_one = force->numeric(FLERR,arg[12]);
+  dtheta_st4_ast_one = force->numeric(FLERR,arg[13]);
+  a_st5_one = force->numeric(FLERR,arg[14]);
+  theta_st5_0_one = force->numeric(FLERR,arg[15]);
+  dtheta_st5_ast_one = force->numeric(FLERR,arg[16]);
+  a_st6_one = force->numeric(FLERR,arg[17]);
+  theta_st6_0_one = force->numeric(FLERR,arg[18]);
+  dtheta_st6_ast_one = force->numeric(FLERR,arg[19]);
+  a_st1_one = force->numeric(FLERR,arg[20]);
+  cosphi_st1_ast_one = force->numeric(FLERR,arg[21]);
+  a_st2_one = force->numeric(FLERR,arg[22]);
+  cosphi_st2_ast_one = force->numeric(FLERR,arg[23]);
 
   b_st_lo_one = 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))*
         2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))*
diff --git a/src/USER-CGDNA/pair_oxdna_stk.h b/src/USER-CGDNA/pair_oxdna_stk.h
index 74a9a6bf68..581e87f4b2 100644
--- a/src/USER-CGDNA/pair_oxdna_stk.h
+++ b/src/USER-CGDNA/pair_oxdna_stk.h
@@ -14,6 +14,7 @@
 #ifdef PAIR_CLASS
 
 PairStyle(oxdna/stk,PairOxdnaStk)
+PairStyle(oxdna2/stk,PairOxdnaStk)
 
 #else
 
@@ -44,7 +45,7 @@ class PairOxdnaStk : public Pair {
 
  protected:
   // stacking interaction
-  virtual double stacking_strength(double);
+  double stacking_strength(double, double, double);
   double **epsilon_st, **a_st, **cut_st_0, **cut_st_c;
   double **cut_st_lo, **cut_st_hi;
   double **cut_st_lc, **cut_st_hc, **b_st_lo, **b_st_hi, **shift_st;
@@ -61,6 +62,7 @@ class PairOxdnaStk : public Pair {
   int seqdepflag;
 
   virtual void allocate();
+  void ev_tally_xyz(int, int, int, int, double, double, double, double, double, double, double);
 };
 
 }
diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp
index 1365d0d2b2..d5248937ca 100644
--- a/src/USER-CGDNA/pair_oxdna_xstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp
@@ -422,7 +422,11 @@ void PairOxdnaXstk::compute(int eflag, int vflag)
       }
 
       // increment energy and virial
-      if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_hb[0],delr_hb[1],delr_hb[2]);
+      // NOTE: The virial is calculated on the 'molecular' basis.
+      // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986))
+
+      if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0,
+          delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
 
       // pure torques not expressible as r x f
 

From 7bf97577551dd496f8dca8aa7b9cdb00d1bd6c91 Mon Sep 17 00:00:00 2001
From: Oliver Henrich <ohenrich@users.noreply.github.com>
Date: Fri, 19 Jul 2019 11:57:58 +0100
Subject: [PATCH 499/760] Updated input and log files, amended comment in data
 files

---
 .../cgdna/examples/oxDNA/duplex1/data.duplex1 |    2 +-
 .../cgdna/examples/oxDNA/duplex1/in.duplex1   |    9 +-
 .../oxDNA/duplex1/log.18Jun19.duplex1.g++.1   | 1165 ++++++++++++++++
 .../oxDNA/duplex1/log.18Jun19.duplex1.g++.4   | 1165 ++++++++++++++++
 .../oxDNA/duplex1/log.27Nov18.duplex1.g++.1   |  172 ---
 .../oxDNA/duplex1/log.27Nov18.duplex1.g++.4   |  172 ---
 .../cgdna/examples/oxDNA/duplex2/data.duplex2 |    2 +-
 .../cgdna/examples/oxDNA/duplex2/in.duplex2   |    9 +-
 .../oxDNA/duplex2/log.18Jun19.duplex2.g++.1   | 1167 ++++++++++++++++
 .../oxDNA/duplex2/log.18Jun19.duplex2.g++.4   | 1167 ++++++++++++++++
 .../oxDNA/duplex2/log.27Nov18.duplex2.g++.1   |  172 ---
 .../oxDNA/duplex2/log.27Nov18.duplex2.g++.4   |  172 ---
 .../examples/oxDNA2/duplex1/data.duplex1      |    2 +-
 .../cgdna/examples/oxDNA2/duplex1/in.duplex1  |   11 +-
 .../oxDNA2/duplex1/log.18Jun19.duplex1.g++.1  | 1172 ++++++++++++++++
 .../oxDNA2/duplex1/log.18Jun19.duplex1.g++.4  | 1172 ++++++++++++++++
 .../oxDNA2/duplex1/log.27Nov18.duplex1.g++.1  |  178 ---
 .../oxDNA2/duplex1/log.27Nov18.duplex1.g++.4  |  178 ---
 .../examples/oxDNA2/duplex2/data.duplex2      |    2 +-
 .../cgdna/examples/oxDNA2/duplex2/in.duplex2  |   12 +-
 .../oxDNA2/duplex2/log.18Jun19.duplex2.g++.1  | 1173 +++++++++++++++++
 .../oxDNA2/duplex2/log.18Jun19.duplex2.g++.4  | 1173 +++++++++++++++++
 .../oxDNA2/duplex2/log.27Nov18.duplex2.g++.1  |  178 ---
 .../oxDNA2/duplex2/log.27Nov18.duplex2.g++.4  |  178 ---
 .../examples/oxDNA2/duplex3/data.duplex3      |   73 +
 .../cgdna/examples/oxDNA2/duplex3/in.duplex3  |   79 ++
 .../oxDNA2/duplex3/log.18Jun19.duplex3.g++.1  | 1172 ++++++++++++++++
 .../oxDNA2/duplex3/log.18Jun19.duplex3.g++.4  | 1172 ++++++++++++++++
 28 files changed, 11876 insertions(+), 1423 deletions(-)
 create mode 100644 examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1
 create mode 100644 examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4
 delete mode 100644 examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1
 delete mode 100644 examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4
 create mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1
 create mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4
 delete mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1
 delete mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4
 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1
 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4
 delete mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1
 delete mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4
 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1
 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4
 delete mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1
 delete mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4
 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3
 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3
 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1
 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4

diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1
index 6aee3233dd..0ef671c603 100644
--- a/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1
+++ b/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1
@@ -32,7 +32,7 @@ Atoms
 9 3  4.860249842674775e-01  3.518234140414733e-01  3.897628551303121e-01 2 1 1
 10 4  5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1
 
-# Atom-ID, translational, rotational velocity
+# Atom-ID, translational velocity, angular momentum
 Velocities
 
 1  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1
index 6485312731..34e17380af 100644
--- a/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1
+++ b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1
@@ -1,6 +1,7 @@
 variable number	equal 1
 variable ofreq	equal 1000
 variable efreq	equal 1000
+variable T      equal 0.1
 
 units lj
 
@@ -30,7 +31,7 @@ bond_coeff * 2.0 0.25 0.7525
 # oxDNA pair interactions
 pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
 pair_coeff * * oxdna/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna/stk     seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/stk     seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
 pair_coeff * * oxdna/hbond   seqav 0.0   8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
 pair_coeff 1 4 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
 pair_coeff 2 3 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
@@ -39,9 +40,9 @@ pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1
 
 # NVE ensemble
 fix 1 all nve/dot
-#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
 #fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
 
 timestep 1e-5
 
@@ -72,6 +73,6 @@ fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${e
 #dump_modify out sort id
 #dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
 
-run 10000
+run 1000000
 
 #write_restart config.${number}.*
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1
new file mode 100644
index 0000000000..8b1c5c3807
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1
@@ -0,0 +1,1165 @@
+LAMMPS (18 Jun 2019)
+variable number	equal 1
+variable ofreq	equal 1000
+variable efreq	equal 1000
+variable T      equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex1
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  10 atoms
+  reading velocities ...
+  10 velocities
+  10 ellipsoids
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  8 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  2 = max # of 1-4 neighbors
+  4 = max # of special neighbors
+  special bonds CPU = 5e-05 secs
+  read_data CPU = 0.001522 secs
+
+set atom * mass 3.1575
+  10 settings made for mass
+
+group all type 1 4
+10 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna/fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
+pair_coeff * * oxdna/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna/stk     seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/stk     seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/hbond   seqav 0.0   8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+fix 1 all nve/dot
+#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
+
+run 1000000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.92828
+  ghost atom cutoff = 1.92828
+  binsize = 0.964142, bins = 42 42 42
+  5 neighbor lists, perpetual/occasional/extra = 5 0 0
+  (1) pair oxdna/excv, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+  (2) pair oxdna/stk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna/hbond, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna/xstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna/coaxstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -1.4711818 0.0069384985   -1.4642433 2.5836586e-06 
+1000  ekin = 0.00113448721737003 |  erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246
+2000  ekin = 0.00449927223902336 |  erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491
+3000  ekin = 0.00997964450841065 |  erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892
+4000  ekin = 0.0173888111295073 |  erot = 0.0643039804300224 | epot = -14.7241260365031 | etot = -14.6424332449436
+5000  ekin = 0.0264744514136619 |  erot = 0.0987844033142069 | epot = -14.7676920997383 | etot = -14.6424332450104
+6000  ekin = 0.0369277948556079 |  erot = 0.139336571052566 | epot = -14.8186976109956 | etot = -14.6424332450875
+7000  ekin = 0.04839505571915 |  erot = 0.185086295692081 | epot = -14.8759145965832 | etot = -14.642433245172
+8000  ekin = 0.0604909336920643 |  erot = 0.235071307523532 | epot = -14.9379954864767 | etot = -14.6424332452611
+9000  ekin = 0.0728137406440561 |  erot = 0.288273694501538 | epot = -15.003520680497 | etot = -14.6424332453514
+10000  ekin = 0.0849615563085878 |  erot = 0.343654369293473 | epot = -15.0710491710418 | etot = -14.6424332454398
+11000  ekin = 0.0965486715045649 |  erot = 0.400187932108223 | epot = -15.1391698491357 | etot = -14.6424332455229
+12000  ekin = 0.10722146628289 |  erot = 0.456896095459165 | epot = -15.20655080734 | etot = -14.642433245598
+13000  ekin = 0.116672809719548 |  erot = 0.512877765427643 | epot = -15.2719838208099 | etot = -14.6424332456627
+14000  ekin = 0.12465407373104 |  erot = 0.567333962045116 | epot = -15.3344212814913 | etot = -14.6424332457151
+15000  ekin = 0.13098393968427 |  erot = 0.619586028256667 | epot = -15.3930032136954 | etot = -14.6424332457544
+16000  ekin = 0.135553354544872 |  erot = 0.669086028489761 | epot = -15.447072628815 | etot = -14.6424332457804
+17000  ekin = 0.138326263958247 |  erot = 0.715418858085449 | epot = -15.4961783678372 | etot = -14.6424332457935
+18000  ekin = 0.139336096664052 |  erot = 0.758296324627745 | epot = -15.5400656670872 | etot = -14.6424332457954
+19000  ekin = 0.138678360045177 |  erot = 0.797544234275864 | epot = -15.5786558401088 | etot = -14.6424332457878
+20000  ekin = 0.136500074655373 |  erot = 0.83308420441103 | epot = -15.6120175248394 | etot = -14.642433245773
+21000  ekin = 0.132987065285671 |  erot = 0.864912408452581 | epot = -15.6403327194916 | etot = -14.6424332457533
+22000  ekin = 0.128350288213556 |  erot = 0.893077649557994 | epot = -15.6638611835027 | etot = -14.6424332457311
+23000  ekin = 0.122812385135508 |  erot = 0.917661024683964 | epot = -15.6829066555277 | etot = -14.6424332457083
+24000  ekin = 0.116595521408284 |  erot = 0.938759014332096 | epot = -15.6977877814267 | etot = -14.6424332456863
+25000  ekin = 0.109911323474816 |  erot = 0.956471207347236 | epot = -15.7088157764882 | etot = -14.6424332456662
+26000  ekin = 0.102953426207644 |  erot = 0.970893163953198 | epot = -15.7162798358091 | etot = -14.6424332456483
+27000  ekin = 0.0958928250746637 |  erot = 0.982114250194049 | epot = -15.7204403209013 | etot = -14.6424332456326
+28000  ekin = 0.0888759410950343 |  erot = 0.990219731539835 | epot = -15.7215289182535 | etot = -14.6424332456186
+29000  ekin = 0.0820250748773376 |  erot = 0.995296041202909 | epot = -15.719754361686 | etot = -14.6424332456058
+30000  ekin = 0.0754407616839748 |  erot = 0.997437949320991 | epot = -15.7153119565981 | etot = -14.6424332455932
+31000  ekin = 0.0692054432610605 |  erot = 0.996756332762285 | epot = -15.7083950216035 | etot = -14.6424332455802
+32000  ekin = 0.0633878377978472 |  erot = 0.993385345349211 | epot = -15.699206428713 | etot = -14.6424332455659
+33000  ekin = 0.0580474070871663 |  erot = 0.987487973309961 | epot = -15.6879686259471 | etot = -14.64243324555
+34000  ekin = 0.0532383791888181 |  erot = 0.979259192921736 | epot = -15.6749308176426 | etot = -14.642433245532
+35000  ekin = 0.0490128758307997 |  erot = 0.968926197407215 | epot = -15.66037231875 | etot = -14.642433245512
+36000  ekin = 0.0454228081410747 |  erot = 0.95674540962595 | epot = -15.6446014632576 | etot = -14.6424332454906
+37000  ekin = 0.0425203357176436 |  erot = 0.942996238000708 | epot = -15.6279498191869 | etot = -14.6424332454685
+38000  ekin = 0.0403568280949567 |  erot = 0.92797176661665 | epot = -15.6107618401582 | etot = -14.6424332454466
+39000  ekin = 0.0389804214212708 |  erot = 0.911966804110001 | epot = -15.5933804709572 | etot = -14.642433245426
+40000  ekin = 0.0384324238856422 |  erot = 0.8952639595629 | epot = -15.5761296288567 | etot = -14.6424332454081
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+42000  ekin = 0.0399266053637504 |  erot = 0.860744395135471 | epot = -15.5431042458848 | etot = -14.6424332453856
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+44000  ekin = 0.0448701894086706 |  erot = 0.825876603312506 | epot = -15.5131800381079 | etot = -14.6424332453867
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+903000  ekin = 0.217514571462472 |  erot = 0.221968047210473 | epot = -15.0819158640236 | etot = -14.6424332453507
+904000  ekin = 0.187939204411346 |  erot = 0.186059692012592 | epot = -15.0164321416341 | etot = -14.6424332452102
+905000  ekin = 0.157410847731204 |  erot = 0.153084564883822 | epot = -14.9529286576653 | etot = -14.6424332450503
+906000  ekin = 0.127599356271268 |  erot = 0.123965703545286 | epot = -14.8939983046991 | etot = -14.6424332448825
+907000  ekin = 0.100365589130667 |  erot = 0.0995389863896931 | epot = -14.8423378202422 | etot = -14.6424332447218
+908000  ekin = 0.0775759855945855 |  erot = 0.0805066337401435 | epot = -14.800515863919 | etot = -14.6424332445842
+909000  ekin = 0.0608876950034 |  erot = 0.0673982354567511 | epot = -14.7707191749454 | etot = -14.6424332444853
+910000  ekin = 0.0515382922989042 |  erot = 0.0605415547706379 | epot = -14.7545130915067 | etot = -14.6424332444371
+911000  ekin = 0.0501789452911252 |  erot = 0.0600446989620123 | epot = -14.7526568886991 | etot = -14.642433244446
+912000  ekin = 0.0567846925755769 |  erot = 0.0657906450221707 | epot = -14.7650085821085 | etot = -14.6424332445108
+913000  ekin = 0.0706603747975489 |  erot = 0.0774445361855688 | epot = -14.790538155607 | etot = -14.6424332446239
+914000  ekin = 0.0905398584143666 |  erot = 0.0944735694282315 | epot = -14.8274466726145 | etot = -14.6424332447719
+915000  ekin = 0.114756144633904 |  erot = 0.116178630204502 | epot = -14.8733680197774 | etot = -14.642433244939
+916000  ekin = 0.141447043407684 |  erot = 0.141736093135102 | epot = -14.9256163816514 | etot = -14.6424332451087
+917000  ekin = 0.168758535424836 |  erot = 0.170247440483737 | epot = -14.9814392211754 | etot = -14.6424332452668
+918000  ekin = 0.195014913443954 |  erot = 0.200793639362701 | epot = -15.0382417982093 | etot = -14.6424332454026
+919000  ekin = 0.218837422087121 |  erot = 0.232490666329554 | epot = -15.0937613339258 | etot = -14.6424332455091
+920000  ekin = 0.239206641026195 |  erot = 0.264542267085039 | epot = -15.1461821536945 | etot = -14.6424332455832
+921000  ekin = 0.25547457715008 |  erot = 0.296286050795184 | epot = -15.1941938735701 | etot = -14.6424332456248
+922000  ekin = 0.267338631216139 |  erot = 0.327229363198297 | epot = -15.2370012400506 | etot = -14.6424332456361
+923000  ekin = 0.274791412213564 |  erot = 0.357072039930916 | epot = -15.2742966977653 | etot = -14.6424332456208
+924000  ekin = 0.278059017514789 |  erot = 0.385714059426418 | epot = -15.306206322525 | etot = -14.6424332455838
+925000  ekin = 0.277537405165931 |  erot = 0.413247220089643 | epot = -15.333217870786 | etot = -14.6424332455304
+926000  ekin = 0.273733135235124 |  erot = 0.439931173656047 | epot = -15.3560975543575 | etot = -14.6424332454664
+927000  ekin = 0.267211859637652 |  erot = 0.466155363877246 | epot = -15.3758004689123 | etot = -14.6424332453974
+928000  ekin = 0.258555847531632 |  erot = 0.492389553497958 | epot = -15.3933786463587 | etot = -14.6424332453291
+929000  ekin = 0.248330567886967 |  erot = 0.519126582977394 | epot = -15.4098903961312 | etot = -14.6424332452668
+930000  ekin = 0.23705974716086 |  erot = 0.546821711627624 | epot = -15.4263147040038 | etot = -14.6424332452153
+931000  ekin = 0.225208144800234 |  erot = 0.575833282919438 | epot = -15.4434746728981 | etot = -14.6424332451784
+932000  ekin = 0.213171319360063 |  erot = 0.606369490847652 | epot = -15.4619740553666 | etot = -14.6424332451589
+933000  ekin = 0.201271722990057 |  erot = 0.638445690374705 | epot = -15.4821506585231 | etot = -14.6424332451583
+934000  ekin = 0.189760460104366 |  erot = 0.67185600669489 | epot = -15.5040497119762 | etot = -14.6424332451769
+935000  ekin = 0.178823941832753 |  erot = 0.706161996583042 | epot = -15.5274191836291 | etot = -14.6424332452133
+936000  ekin = 0.168594479109611 |  erot = 0.74069986583281 | epot = -15.5517275902074 | etot = -14.642433245265
+937000  ekin = 0.159163635629916 |  erot = 0.774606336201627 | epot = -15.5762032171597 | etot = -14.6424332453281
+938000  ekin = 0.150596971910416 |  erot = 0.806861786791798 | epot = -15.5998920041003 | etot = -14.6424332453981
+939000  ekin = 0.142948711628538 |  erot = 0.83634788352242 | epot = -15.6217298406206 | etot = -14.6424332454696
+940000  ekin = 0.136274889167971 |  erot = 0.861915676024924 | epot = -15.6406238107303 | etot = -14.6424332455374
+941000  ekin = 0.130643703196498 |  erot = 0.882459199117052 | epot = -15.6555361479098 | etot = -14.6424332455962
+942000  ekin = 0.126142088159105 |  erot = 0.896989065169274 | epot = -15.66556439897 | etot = -14.6424332456417
+943000  ekin = 0.122877886109369 |  erot = 0.904700444356692 | epot = -15.6700115761362 | etot = -14.6424332456702
+944000  ekin = 0.120977407412015 |  erot = 0.905030230235472 | epot = -15.6684408833271 | etot = -14.6424332456797
+945000  ekin = 0.120578563691314 |  erot = 0.897699054744981 | epot = -15.6607108641056 | etot = -14.6424332456693
+946000  ekin = 0.121820103594724 |  erot = 0.882735070928503 | epot = -15.646988420163 | etot = -14.6424332456398
+947000  ekin = 0.124827761130805 |  erot = 0.860477935596992 | epot = -15.6277389423211 | etot = -14.6424332455933
+948000  ekin = 0.129698334170726 |  erot = 0.831563037038998 | epot = -15.6036946167428 | etot = -14.642433245533
+949000  ekin = 0.136482857560392 |  erot = 0.796887554723542 | epot = -15.5758036577472 | etot = -14.6424332454633
+950000  ekin = 0.145170138933426 |  erot = 0.757561255989732 | epot = -15.5451646403121 | etot = -14.642433245389
+951000  ekin = 0.155672002997215 |  erot = 0.714845916095059 | epot = -15.5129511644075 | etot = -14.6424332453152
+952000  ekin = 0.167811650837965 |  erot = 0.67008783325118 | epot = -15.480332729336 | etot = -14.6424332452469
+953000  ekin = 0.181316579472455 |  erot = 0.624648095212333 | epot = -15.4483979198734 | etot = -14.6424332451886
+954000  ekin = 0.195817500701693 |  erot = 0.579835080695355 | epot = -15.4180858265408 | etot = -14.6424332451437
+955000  ekin = 0.210854606876419 |  erot = 0.536843219767442 | epot = -15.3901310717585 | etot = -14.6424332451147
+956000  ekin = 0.22589229983617 |  erot = 0.496701376789191 | epot = -15.3650269217278 | etot = -14.6424332451025
+957000  ekin = 0.240343066496498 |  erot = 0.460233438090612 | epot = -15.3430097496938 | etot = -14.6424332451067
+958000  ekin = 0.253600493836355 |  erot = 0.428032849889929 | epot = -15.3240665888515 | etot = -14.6424332451252
+959000  ekin = 0.265080433744447 |  erot = 0.400452005453988 | epot = -15.3079656843532 | etot = -14.6424332451548
+960000  ekin = 0.274268068126047 |  erot = 0.37760654944402 | epot = -15.294307862761 | etot = -14.6424332451909
+961000  ekin = 0.280767177998564 |  erot = 0.359393861243516 | epot = -15.2825942844706 | etot = -14.6424332452285
+962000  ekin = 0.284346484058158 |  erot = 0.34552419881024 | epot = -15.2723039281308 | etot = -14.6424332452624
+963000  ekin = 0.284976816084592 |  erot = 0.335562232322765 | epot = -15.2629722936953 | etot = -14.6424332452879
+964000  ekin = 0.282852494243092 |  erot = 0.328975986490651 | epot = -15.2542617260353 | etot = -14.6424332453015
+965000  ekin = 0.278391086611333 |  erot = 0.325189577593016 | epot = -15.2460139095058 | etot = -14.6424332453015
+966000  ekin = 0.272207924676324 |  erot = 0.323635640145639 | epot = -15.2382768101098 | etot = -14.6424332452879
+967000  ekin = 0.265065367868708 |  erot = 0.323803079983033 | epot = -15.2313016931144 | etot = -14.6424332452627
+968000  ekin = 0.257801293713459 |  erot = 0.325275872287221 | epot = -15.2255104112304 | etot = -14.6424332452297
+969000  ekin = 0.251245661475255 |  erot = 0.327759142573571 | epot = -15.2214380492424 | etot = -14.6424332451936
+970000  ekin = 0.246137008995617 |  erot = 0.331089781179348 | epot = -15.2196600353345 | etot = -14.6424332451595
+971000  ekin = 0.243051319619918 |  erot = 0.335230325664218 | epot = -15.220714890416 | etot = -14.6424332451318
+972000  ekin = 0.242353409643632 |  erot = 0.340246678804405 | epot = -15.2250333335622 | etot = -14.6424332451142
+973000  ekin = 0.2441763381681 |  erot = 0.346272190710886 | epot = -15.2328817739879 | etot = -14.642433245109
+974000  ekin = 0.248428661663904 |  erot = 0.353462430362299 | epot = -15.2443243371435 | etot = -14.6424332451173
+975000  ekin = 0.254824314808745 |  erot = 0.361946299431111 | epot = -15.2592038593792 | etot = -14.6424332451394
+976000  ekin = 0.26292684882563 |  erot = 0.371779749930331 | epot = -15.2771398439303 | etot = -14.6424332451743
+977000  ekin = 0.27219923533505 |  erot = 0.382908123264369 | epot = -15.29754060382 | etot = -14.6424332452206
+978000  ekin = 0.282052066854694 |  erot = 0.395142048097406 | epot = -15.3196273602282 | etot = -14.6424332452761
+979000  ekin = 0.291885751915604 |  erot = 0.408150081470976 | epot = -15.3424690787245 | etot = -14.6424332453379
+980000  ekin = 0.301125083790157 |  erot = 0.421469125221772 | epot = -15.3650274544147 | etot = -14.6424332454028
+981000  ekin = 0.309246535916217 |  erot = 0.434531423655031 | epot = -15.3862112050381 | etot = -14.6424332454669
+982000  ekin = 0.315799497488439 |  erot = 0.446704965614828 | epot = -15.4049377086292 | etot = -14.642433245526
+983000  ekin = 0.320422573217629 |  erot = 0.457342632741568 | epot = -15.4201984515353 | etot = -14.6424332455761
+984000  ekin = 0.322855465254252 |  erot = 0.465834622596749 | epot = -15.4311233334646 | etot = -14.6424332456136
+985000  ekin = 0.322946302470394 |  erot = 0.47165859097122 | epot = -15.4370381390773 | etot = -14.6424332456357
+986000  ekin = 0.320653917800696 |  erot = 0.474422556587648 | epot = -15.437509720029 | etot = -14.6424332456406
+987000  ekin = 0.31604462735714 |  erot = 0.473896755512796 | epot = -15.4323746284979 | etot = -14.642433245628
+988000  ekin = 0.309283477263999 |  erot = 0.470032116942454 | epot = -15.4217488398048 | etot = -14.6424332455984
+989000  ekin = 0.300620522164939 |  erot = 0.462964620619315 | epot = -15.406018388338 | etot = -14.6424332455537
+990000  ekin = 0.290373280687637 |  erot = 0.453006262992374 | epot = -15.3858127891766 | etot = -14.6424332454965
+991000  ekin = 0.278906915702925 |  erot = 0.440624526216757 | epot = -15.3619646873499 | etot = -14.6424332454302
+992000  ekin = 0.266613826413316 |  erot = 0.42641300688875 | epot = -15.3354600786602 | etot = -14.6424332453582
+993000  ekin = 0.253894212445666 |  erot = 0.411056197521998 | epot = -15.3073836552517 | etot = -14.6424332452841
+994000  ekin = 0.241138837000196 |  erot = 0.395291372385701 | epot = -15.2788634545969 | etot = -14.642433245211
+995000  ekin = 0.228714768908018 |  erot = 0.379870207852185 | epot = -15.2510182219023 | etot = -14.6424332451421
+996000  ekin = 0.216954417472331 |  erot = 0.365522282703969 | epot = -15.2249099452561 | etot = -14.6424332450798
+997000  ekin = 0.206147766458768 |  erot = 0.352922066134627 | epot = -15.2015030776195 | etot = -14.6424332450261
+998000  ekin = 0.196537413161314 |  erot = 0.34266049598664 | epot = -15.1816311541306 | etot = -14.6424332449827
+999000  ekin = 0.188315843917132 |  erot = 0.335221830000276 | epot = -15.1659709188677 | etot = -14.6424332449503
+1000000  ekin = 0.181624323072266 |  erot = 0.330966139643081 | epot = -15.1550237076453 | etot = -14.6424332449299
+ 1000000  0.013453654   -1.5270261  0.011523695   -1.4973399 -8.4815516e-05 
+Loop time of 18.9591 on 1 procs for 1000000 steps with 10 atoms
+
+Performance: 45571.887 tau/day, 52745.239 timesteps/s
+98.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 15.272     | 15.272     | 15.272     |   0.0 | 80.55
+Bond    | 0.58511    | 0.58511    | 0.58511    |   0.0 |  3.09
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.19027    | 0.19027    | 0.19027    |   0.0 |  1.00
+Output  | 8e-06      | 8e-06      | 8e-06      |   0.0 |  0.00
+Modify  | 2.6225     | 2.6225     | 2.6225     |   0.0 | 13.83
+Other   |            | 0.2893     |            |       |  1.53
+
+Nlocal:    10 ave 10 max 10 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    43 ave 43 max 43 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 43
+Ave neighs/atom = 4.3
+Ave special neighs/atom = 3.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:18
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4
new file mode 100644
index 0000000000..59800043d3
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4
@@ -0,0 +1,1165 @@
+LAMMPS (18 Jun 2019)
+variable number	equal 1
+variable ofreq	equal 1000
+variable efreq	equal 1000
+variable T      equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex1
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  10 atoms
+  reading velocities ...
+  10 velocities
+  10 ellipsoids
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  8 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  2 = max # of 1-4 neighbors
+  4 = max # of special neighbors
+  special bonds CPU = 0.000462 secs
+  read_data CPU = 0.004857 secs
+
+set atom * mass 3.1575
+  10 settings made for mass
+
+group all type 1 4
+10 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna/fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
+pair_coeff * * oxdna/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna/stk     seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/stk     seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/hbond   seqav 0.0   8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+fix 1 all nve/dot
+#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
+
+run 1000000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.92828
+  ghost atom cutoff = 1.92828
+  binsize = 0.964142, bins = 42 42 42
+  5 neighbor lists, perpetual/occasional/extra = 5 0 0
+  (1) pair oxdna/excv, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+  (2) pair oxdna/stk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna/hbond, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna/xstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna/coaxstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -1.4711818 0.0069384985   -1.4642433 2.5836586e-06 
+1000  ekin = 0.00113448721737009 |  erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246
+2000  ekin = 0.00449927223902292 |  erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491
+3000  ekin = 0.00997964450840756 |  erot = 0.0366523356056466 | epot = -14.6890652250033 | etot = -14.6424332448892
+4000  ekin = 0.017388811129498 |  erot = 0.0643039804300251 | epot = -14.7241260365031 | etot = -14.6424332449436
+5000  ekin = 0.0264744514136422 |  erot = 0.0987844033142134 | epot = -14.7676920997383 | etot = -14.6424332450104
+6000  ekin = 0.0369277948555727 |  erot = 0.13933657105258 | epot = -14.8186976109956 | etot = -14.6424332450875
+7000  ekin = 0.0483950557190949 |  erot = 0.18508629569211 | epot = -14.8759145965832 | etot = -14.642433245172
+8000  ekin = 0.0604909336919856 |  erot = 0.235071307523581 | epot = -14.9379954864767 | etot = -14.6424332452611
+9000  ekin = 0.0728137406439518 |  erot = 0.288273694501614 | epot = -15.003520680497 | etot = -14.6424332453514
+10000  ekin = 0.0849615563084574 |  erot = 0.343654369293588 | epot = -15.0710491710418 | etot = -14.6424332454398
+11000  ekin = 0.0965486715044103 |  erot = 0.400187932108392 | epot = -15.1391698491357 | etot = -14.6424332455229
+12000  ekin = 0.107221466282716 |  erot = 0.456896095459393 | epot = -15.2065508073401 | etot = -14.642433245598
+13000  ekin = 0.116672809719361 |  erot = 0.512877765427946 | epot = -15.27198382081 | etot = -14.6424332456627
+14000  ekin = 0.124654073730849 |  erot = 0.567333962045503 | epot = -15.3344212814915 | etot = -14.6424332457151
+15000  ekin = 0.130983939684084 |  erot = 0.619586028257146 | epot = -15.3930032136957 | etot = -14.6424332457544
+16000  ekin = 0.135553354544703 |  erot = 0.66908602849033 | epot = -15.4470726288154 | etot = -14.6424332457804
+17000  ekin = 0.138326263958104 |  erot = 0.715418858086103 | epot = -15.4961783678378 | etot = -14.6424332457936
+18000  ekin = 0.139336096663942 |  erot = 0.758296324628468 | epot = -15.5400656670878 | etot = -14.6424332457954
+19000  ekin = 0.138678360045107 |  erot = 0.797544234276629 | epot = -15.5786558401095 | etot = -14.6424332457878
+20000  ekin = 0.136500074655344 |  erot = 0.83308420441182 | epot = -15.6120175248401 | etot = -14.642433245773
+21000  ekin = 0.13298706528568 |  erot = 0.864912408453368 | epot = -15.6403327194924 | etot = -14.6424332457533
+22000  ekin = 0.128350288213599 |  erot = 0.893077649558725 | epot = -15.6638611835035 | etot = -14.6424332457311
+23000  ekin = 0.122812385135574 |  erot = 0.917661024684598 | epot = -15.6829066555285 | etot = -14.6424332457083
+24000  ekin = 0.116595521408358 |  erot = 0.938759014332585 | epot = -15.6977877814273 | etot = -14.6424332456863
+25000  ekin = 0.109911323474882 |  erot = 0.95647120734756 | epot = -15.7088157764886 | etot = -14.6424332456662
+26000  ekin = 0.102953426207684 |  erot = 0.970893163953299 | epot = -15.7162798358093 | etot = -14.6424332456483
+27000  ekin = 0.0958928250746602 |  erot = 0.982114250193902 | epot = -15.7204403209011 | etot = -14.6424332456326
+28000  ekin = 0.08887594109497 |  erot = 0.990219731539409 | epot = -15.721528918253 | etot = -14.6424332456186
+29000  ekin = 0.0820250748771992 |  erot = 0.995296041202176 | epot = -15.7197543616852 | etot = -14.6424332456058
+30000  ekin = 0.0754407616837525 |  erot = 0.997437949319921 | epot = -15.7153119565969 | etot = -14.6424332455933
+31000  ekin = 0.0692054432607511 |  erot = 0.996756332760935 | epot = -15.708395021602 | etot = -14.6424332455803
+32000  ekin = 0.0633878377974532 |  erot = 0.993385345347625 | epot = -15.6992064287111 | etot = -14.6424332455661
+33000  ekin = 0.0580474070866977 |  erot = 0.987487973308193 | epot = -15.6879686259451 | etot = -14.6424332455502
+34000  ekin = 0.0532383791882916 |  erot = 0.979259192919847 | epot = -15.6749308176403 | etot = -14.6424332455322
+35000  ekin = 0.0490128758302373 |  erot = 0.96892619740531 | epot = -15.6603723187477 | etot = -14.6424332455122
+36000  ekin = 0.0454228081405034 |  erot = 0.956745409624112 | epot = -15.6446014632554 | etot = -14.6424332454908
+37000  ekin = 0.0425203357170931 |  erot = 0.942996237999014 | epot = -15.6279498191848 | etot = -14.6424332454687
+38000  ekin = 0.0403568280944582 |  erot = 0.927971766615185 | epot = -15.6107618401563 | etot = -14.6424332454467
+39000  ekin = 0.0389804214208553 |  erot = 0.911966804108842 | epot = -15.5933804709559 | etot = -14.6424332454262
+40000  ekin = 0.0384324238853386 |  erot = 0.89526395956212 | epot = -15.5761296288558 | etot = -14.6424332454083
+41000  ekin = 0.0387429860406854 |  erot = 0.878118672837898 | epot = -15.559294904273 | etot = -14.6424332453944
+42000  ekin = 0.0399266053637397 |  erot = 0.860744395135588 | epot = -15.543104245885 | etot = -14.6424332453857
+43000  ekin = 0.041978156101278 |  erot = 0.84329936535652 | epot = -15.5277107668409 | etot = -14.6424332453831
+44000  ekin = 0.044870189409001 |  erot = 0.825876603313516 | epot = -15.5131800381094 | etot = -14.6424332453868
+45000  ekin = 0.0485521857416513 |  erot = 0.808498758186241 | epot = -15.4994841893249 | etot = -14.642433245397
+46000  ekin = 0.0529522094038552 |  erot = 0.791119212188506 | epot = -15.486504667005 | etot = -14.6424332454127
+47000  ekin = 0.0579809824244721 |  erot = 0.773630265884098 | epot = -15.4740444937409 | etot = -14.6424332454323
+48000  ekin = 0.0635377846502182 |  erot = 0.755878310838203 | epot = -15.4618493409424 | etot = -14.6424332454539
+49000  ekin = 0.0695169124467202 |  erot = 0.737684732484798 | epot = -15.4496348904071 | etot = -14.6424332454756
+50000  ekin = 0.0758129058465097 |  erot = 0.718870126220151 | epot = -15.437116277562 | etot = -14.6424332454953
+51000  ekin = 0.0823226638652294 |  erot = 0.699278599520714 | epot = -15.424034508898 | etot = -14.642433245512
+52000  ekin = 0.0889431481344998 |  erot = 0.67879880710002 | epot = -15.4101752007595 | etot = -14.642433245525
+53000  ekin = 0.0955646689265025 |  erot = 0.657379086771117 | epot = -15.3953770012321 | etot = -14.6424332455345
+54000  ekin = 0.10206147751016 |  erot = 0.635035489169276 | epot = -15.3795302122208 | etot = -14.6424332455414
+55000  ekin = 0.108282960174665 |  erot = 0.611853171347244 | epot = -15.362569377068 | etot = -14.6424332455461
+56000  ekin = 0.114049426282277 |  erot = 0.587982945924297 | epot = -15.3444656177552 | etot = -14.6424332455486
+57000  ekin = 0.119155806187163 |  erot = 0.563635255922951 | epot = -15.3252243076589 | etot = -14.6424332455488
+58000  ekin = 0.123384552305545 |  erot = 0.539073355222428 | epot = -15.3048911530734 | etot = -14.6424332455454
+59000  ekin = 0.126526300954853 |  erot = 0.514606324858911 | epot = -15.2835658713509 | etot = -14.6424332455371
+60000  ekin = 0.128404399836229 |  erot = 0.490581338840044 | epot = -15.261418984199 | etot = -14.6424332455227
+61000  ekin = 0.128898142361897 |  erot = 0.467373892400972 | epot = -15.2387052802646 | etot = -14.6424332455018
+62000  ekin = 0.127959880289726 |  erot = 0.445374820086222 | epot = -15.2157679458511 | etot = -14.6424332454752
+63000  ekin = 0.125622870624277 |  erot = 0.424973765387148 | epot = -15.1930298814554 | etot = -14.642433245444
+64000  ekin = 0.121999044842466 |  erot = 0.406539918572074 | epot = -15.1709722088251 | etot = -14.6424332454105
+65000  ekin = 0.117268056618551 |  erot = 0.390401831020312 | epot = -15.1501031330161 | etot = -14.6424332453772
+66000  ekin = 0.11166038525652 |  erot = 0.376828594078856 | epot = -15.1309222246818 | etot = -14.6424332453464
+67000  ekin = 0.105437746904482 |  erot = 0.366014539811009 | epot = -15.1138855320359 | etot = -14.6424332453204
+68000  ekin = 0.0988737375602389 |  erot = 0.358069014155077 | epot = -15.0993759970158 | etot = -14.6424332453005
+69000  ekin = 0.0922368286498126 |  erot = 0.353011948771943 | epot = -15.0876820227093 | etot = -14.6424332452876
+70000  ekin = 0.0857769015271899 |  erot = 0.350775174164931 | epot = -15.078985320974 | etot = -14.6424332452819
+71000  ekin = 0.0797156921641249 |  erot = 0.351208844245481 | epot = -15.0733577816927 | etot = -14.6424332452831
+72000  ekin = 0.0742409440407228 |  erot = 0.354092037747166 | epot = -15.0707662270784 | etot = -14.6424332452906
+73000  ekin = 0.069503749870388 |  erot = 0.359146526961232 | epot = -15.0710835221349 | etot = -14.6424332453033
+74000  ekin = 0.065618449742691 |  erot = 0.366052769878692 | epot = -15.0741044649412 | etot = -14.6424332453199
+75000  ekin = 0.0626644690394284 |  erot = 0.374467290033975 | epot = -15.0795650044124 | etot = -14.642433245339
+76000  ekin = 0.0606895535091863 |  erot = 0.384040683403432 | epot = -15.087163482272 | etot = -14.6424332453594
+77000  ekin = 0.0597139401241188 |  erot = 0.394435495892894 | epot = -15.0965826813962 | etot = -14.6424332453792
+78000  ekin = 0.0597350629875199 |  erot = 0.405343151481916 | epot = -15.107511459867 | etot = -14.6424332453975
+79000  ekin = 0.0607324264361021 |  erot = 0.4164990176427 | epot = -15.1196646894919 | etot = -14.6424332454131
+80000  ekin = 0.0626722904954161 |  erot = 0.427694630238743 | epot = -15.1328001661592 | etot = -14.6424332454251
+81000  ekin = 0.0655118235331528 |  erot = 0.438786127849131 | epot = -15.1467311968152 | etot = -14.6424332454329
+82000  ekin = 0.0692024020836604 |  erot = 0.449698113830624 | epot = -15.1613337613509 | etot = -14.6424332454366
+83000  ekin = 0.0736917936904884 |  erot = 0.460422490740831 | epot = -15.1765475298676 | etot = -14.6424332454363
+84000  ekin = 0.0789250526542207 |  erot = 0.471012272295187 | epot = -15.1923705703823 | etot = -14.6424332454329
+85000  ekin = 0.0848440878742484 |  erot = 0.481570908650517 | epot = -15.2088482419521 | etot = -14.6424332454273
+86000  ekin = 0.0913860133243867 |  erot = 0.492238169206351 | epot = -15.2260574279515 | etot = -14.6424332454207
+87000  ekin = 0.0984805441186007 |  erot = 0.503174014617495 | epot = -15.2440878041506 | etot = -14.6424332454146
+88000  ekin = 0.106046830302566 |  erot = 0.514542076496893 | epot = -15.2630221522094 | etot = -14.6424332454099
+89000  ekin = 0.113990204125935 |  erot = 0.526494309539958 | epot = -15.2829177590739 | etot = -14.642433245408
+90000  ekin = 0.122199339149549 |  erot = 0.539158097286396 | epot = -15.3037906818453 | etot = -14.6424332454094
+91000  ekin = 0.130544275968789 |  erot = 0.552626637866402 | epot = -15.3256041592497 | etot = -14.6424332454146
+92000  ekin = 0.138875666145969 |  erot = 0.566952900962838 | epot = -15.3482618125326 | etot = -14.6424332454238
+93000  ekin = 0.14702544061161 |  erot = 0.582146933738122 | epot = -15.3716056197866 | etot = -14.6424332454369
+94000  ekin = 0.154808946844654 |  erot = 0.598175891801918 | epot = -15.3954180841001 | etot = -14.6424332454535
+95000  ekin = 0.162028449598908 |  erot = 0.614965942454569 | epot = -15.4194276375267 | etot = -14.6424332454732
+96000  ekin = 0.168477779664562 |  erot = 0.632405154082769 | epot = -15.4433161792427 | etot = -14.6424332454953
+97000  ekin = 0.173947863023519 |  erot = 0.650346631629065 | epot = -15.466727740172 | etot = -14.6424332455194
+98000  ekin = 0.178232875001165 |  erot = 0.668611435746703 | epot = -15.4892775562927 | etot = -14.6424332455449
+99000  ekin = 0.181136831923469 |  erot = 0.686991165056991 | epot = -15.5105612425515 | etot = -14.6424332455711
+100000  ekin = 0.182480533640974 |  erot = 0.705250413408614 | epot = -15.530164192647 | etot = -14.6424332455974
+101000  ekin = 0.182108871449632 |  erot = 0.723129571004103 | epot = -15.5476716880769 | etot = -14.6424332456232
+102000  ekin = 0.179898581168339 |  erot = 0.740348571091352 | epot = -15.5626803979071 | etot = -14.6424332456474
+103000  ekin = 0.17576651760657 |  erot = 0.756612167827034 | epot = -15.5748119311029 | etot = -14.6424332456693
+104000  ekin = 0.169678431534372 |  erot = 0.771617166852996 | epot = -15.5837288440748 | etot = -14.6424332456874
+105000  ekin = 0.161658036036246 |  erot = 0.785061742963598 | epot = -15.5891530247003 | etot = -14.6424332457005
+106000  ekin = 0.151795867650305 |  erot = 0.796656613426427 | epot = -15.5908857267839 | etot = -14.6424332457071
+107000  ekin = 0.140257112952978 |  erot = 0.806137449199291 | epot = -15.5888278078584 | etot = -14.6424332457061
+108000  ekin = 0.127287240201874 |  erot = 0.813277564483374 | epot = -15.5829980503819 | etot = -14.6424332456966
+109000  ekin = 0.113214025491877 |  erot = 0.817899691736857 | epot = -15.5735469629067 | etot = -14.642433245678
+110000  ekin = 0.0984444823817425 |  erot = 0.819885578056442 | epot = -15.5607633060887 | etot = -14.6424332456505
+111000  ekin = 0.0834553769378644 |  erot = 0.819182262548316 | epot = -15.5450708851012 | etot = -14.6424332456151
+112000  ekin = 0.0687764915886182 |  erot = 0.815804215096852 | epot = -15.5270139522588 | etot = -14.6424332455734
+113000  ekin = 0.0549665904044371 |  erot = 0.809830999846678 | epot = -15.507230835779 | etot = -14.6424332455279
+114000  ekin = 0.04258305831357 |  erot = 0.801400700352889 | epot = -15.486417004148 | etot = -14.6424332454815
+115000  ekin = 0.0321472802146729 |  erot = 0.790699910050576 | epot = -15.4652804357026 | etot = -14.6424332454374
+116000  ekin = 0.0241087780358441 |  erot = 0.77795154667576 | epot = -15.4444935701102 | etot = -14.6424332453986
+117000  ekin = 0.0188117102739907 |  erot = 0.763402004774545 | epot = -15.4246469604164 | etot = -14.6424332453678
+118000  ekin = 0.0164673894168237 |  erot = 0.747309167856841 | epot = -15.4062098026205 | etot = -14.6424332453468
+119000  ekin = 0.0171359296540399 |  erot = 0.72993256457469 | epot = -15.3895017395652 | etot = -14.6424332453364
+120000  ekin = 0.0207190822436548 |  erot = 0.711526526248979 | epot = -15.3746788538292 | etot = -14.6424332453366
+121000  ekin = 0.0269649552324778 |  erot = 0.692336677371657 | epot = -15.3617348779503 | etot = -14.6424332453462
+122000  ekin = 0.0354839220302051 |  erot = 0.672599570211917 | epot = -15.3505167376055 | etot = -14.6424332453634
+123000  ekin = 0.0457738626455503 |  erot = 0.652544850162978 | epot = -15.3407519581944 | etot = -14.6424332453859
+124000  ekin = 0.0572521324300892 |  erot = 0.632399068063538 | epot = -15.3320844459047 | etot = -14.6424332454111
+125000  ekin = 0.0692913736007693 |  erot = 0.612390156183436 | epot = -15.3241147752204 | etot = -14.6424332454362
+126000  ekin = 0.0812564128179015 |  erot = 0.592751635107163 | epot = -15.3164412933838 | etot = -14.6424332454587
+127000  ekin = 0.0925398817831139 |  erot = 0.573725774405781 | epot = -15.3086989016655 | etot = -14.6424332454766
+128000  ekin = 0.102594692019405 |  erot = 0.555565138942023 | epot = -15.3005930764495 | etot = -14.6424332454881
+129000  ekin = 0.110961953874467 |  erot = 0.538532171476875 | epot = -15.2919273708433 | etot = -14.6424332454919
+130000  ekin = 0.117293279473242 |  erot = 0.52289666445288 | epot = -15.2826231894136 | etot = -14.6424332454874
+131000  ekin = 0.121366644775211 |  erot = 0.508931150171171 | epot = -15.272731040421 | etot = -14.6424332454746
+132000  ekin = 0.123095155540088 |  erot = 0.496904390905875 | epot = -15.2624327918998 | etot = -14.6424332454539
+133000  ekin = 0.122528239671731 |  erot = 0.487073282997897 | epot = -15.2520347680959 | etot = -14.6424332454262
+134000  ekin = 0.119845042601891 |  erot = 0.47967360117123 | epot = -15.2419518891664 | etot = -14.6424332453933
+135000  ekin = 0.115340171967418 |  erot = 0.474910093717058 | epot = -15.2326835110415 | etot = -14.642433245357
+136000  ekin = 0.109402419285639 |  erot = 0.472946484075354 | epot = -15.2247821486809 | etot = -14.6424332453199
+137000  ekin = 0.102487634022662 |  erot = 0.473895929920083 | epot = -15.218816809227 | etot = -14.6424332452843
+138000  ekin = 0.0950874634054098 |  erot = 0.477812435585943 | epot = -15.2153331442442 | etot = -14.6424332452528
+139000  ekin = 0.0876961121518108 |  erot = 0.484683617751208 | epot = -15.2148129751311 | etot = -14.6424332452281
+140000  ekin = 0.0807775418435451 |  erot = 0.494425108540545 | epot = -15.217635895596 | etot = -14.6424332452119
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+859000  ekin = 0.271229880676472 |  erot = 0.456362750059341 | epot = -15.3700258763176 | etot = -14.6424332455817
+860000  ekin = 0.267698633833911 |  erot = 0.474269718460682 | epot = -15.3844015978589 | etot = -14.6424332455643
+861000  ekin = 0.262455001752904 |  erot = 0.490347316007815 | epot = -15.3952355632896 | etot = -14.6424332455289
+862000  ekin = 0.255758797176706 |  erot = 0.504799761298941 | epot = -15.402991803955 | etot = -14.6424332454794
+863000  ekin = 0.248003564341433 |  erot = 0.517921532812514 | epot = -15.4083583425743 | etot = -14.6424332454204
+864000  ekin = 0.23967765558487 |  erot = 0.5300658235034 | epot = -15.4121767244453 | etot = -14.642433245357
+865000  ekin = 0.23132088944539 |  erot = 0.541610953534341 | epot = -15.4153650882739 | etot = -14.6424332452941
+866000  ekin = 0.223481813676297 |  erot = 0.552927233331988 | epot = -15.4188422922445 | etot = -14.6424332452362
+867000  ekin = 0.216679174491969 |  erot = 0.564346499432351 | epot = -15.4234589191111 | etot = -14.6424332451867
+868000  ekin = 0.211369750018244 |  erot = 0.57613613893885 | epot = -15.4299391341058 | etot = -14.6424332451487
+869000  ekin = 0.207923502308331 |  erot = 0.588478941151472 | epot = -15.4388356885839 | etot = -14.6424332451241
+870000  ekin = 0.206606153000455 |  erot = 0.601459626890416 | epot = -15.4504990250046 | etot = -14.6424332451137
+871000  ekin = 0.207568796758621 |  erot = 0.615058451105655 | epot = -15.4650604929822 | etot = -14.6424332451179
+872000  ekin = 0.210843969902065 |  erot = 0.62915187575959 | epot = -15.4824290907976 | etot = -14.642433245136
+873000  ekin = 0.216347593119461 |  erot = 0.643519970833663 | epot = -15.5023008091198 | etot = -14.6424332451666
+874000  ekin = 0.223886305143511 |  erot = 0.65785990973072 | epot = -15.5241794600822 | etot = -14.6424332452079
+875000  ekin = 0.233169807553207 |  erot = 0.67180466221101 | epot = -15.5474077150216 | etot = -14.6424332452574
+876000  ekin = 0.243827877963662 |  erot = 0.684945735800061 | epot = -15.5712068590757 | etot = -14.642433245312
+877000  ekin = 0.255431632545988 |  erot = 0.696858567354671 | epot = -15.5947234452691 | etot = -14.6424332453684
+878000  ekin = 0.267518408513276 |  erot = 0.707128927388885 | epot = -15.6170805813255 | etot = -14.6424332454234
+879000  ekin = 0.279619300259048 |  erot = 0.71537849572129 | epot = -15.6374310414537 | etot = -14.6424332454734
+880000  ekin = 0.291287955020511 |  erot = 0.721287639199272 | epot = -15.6550088397353 | etot = -14.6424332455155
+881000  ekin = 0.30212877846463 |  erot = 0.724613422810775 | epot = -15.6691754468226 | etot = -14.6424332455472
+882000  ekin = 0.311822304068824 |  erot = 0.725201068176889 | epot = -15.6794566178125 | etot = -14.6424332455668
+883000  ekin = 0.320145243787706 |  erot = 0.722987481104172 | epot = -15.6855659704655 | etot = -14.6424332455736
+884000  ekin = 0.326982762198909 |  erot = 0.717996120159159 | epot = -15.6874121279265 | etot = -14.6424332455684
+885000  ekin = 0.332330882212481 |  erot = 0.710323349672059 | epot = -15.6850874774374 | etot = -14.6424332455528
+886000  ekin = 0.33628767333099 |  erot = 0.700117442976239 | epot = -15.678838361837 | etot = -14.6424332455298
+887000  ekin = 0.339032964151614 |  erot = 0.687552454437006 | epot = -15.6690186640916 | etot = -14.642433245503
+888000  ekin = 0.340797654544347 |  erot = 0.67280010094551 | epot = -15.6560310009666 | etot = -14.6424332454768
+889000  ekin = 0.341825106158976 |  erot = 0.656003407102339 | epot = -15.6402617587166 | etot = -14.6424332454552
+890000  ekin = 0.342328347575176 |  erot = 0.63725601316603 | epot = -15.6220176061831 | etot = -14.6424332454419
+891000  ekin = 0.342447730492056 |  erot = 0.616590618570594 | epot = -15.601471594502 | etot = -14.6424332454393
+892000  ekin = 0.342214057411724 |  erot = 0.593979026506924 | epot = -15.5786263293674 | etot = -14.6424332454488
+893000  ekin = 0.341522004910123 |  erot = 0.569344767734232 | epot = -15.5533000181139 | etot = -14.6424332454695
+894000  ekin = 0.340117934117577 |  erot = 0.542587519917294 | epot = -15.5251386995343 | etot = -14.6424332454994
+895000  ekin = 0.337605044782497 |  erot = 0.51361677898196 | epot = -15.4936550692992 | etot = -14.6424332455348
+896000  ekin = 0.333467462872322 |  erot = 0.482390775175684 | epot = -15.4582914836184 | etot = -14.6424332455704
+897000  ekin = 0.327113397522066 |  erot = 0.448955709004578 | epot = -15.418502352127 | etot = -14.6424332456003
+898000  ekin = 0.317936017621476 |  erot = 0.413480165460528 | epot = -15.3738494287003 | etot = -14.6424332456182
+899000  ekin = 0.305389123797598 |  erot = 0.376280077470489 | epot = -15.3241024468861 | etot = -14.642433245618
+900000  ekin = 0.289072881398049 |  erot = 0.337830752319602 | epot = -15.2693368793114 | etot = -14.6424332455938
+901000  ekin = 0.268822686263612 |  erot = 0.298764046956934 | epot = -15.2100199787618 | etot = -14.6424332455413
+902000  ekin = 0.244791653973738 |  erot = 0.259850521116738 | epot = -15.1470754205486 | etot = -14.6424332454581
+903000  ekin = 0.217514571467803 |  erot = 0.221968047208507 | epot = -15.0819158640206 | etot = -14.6424332453443
+904000  ekin = 0.187939204416829 |  erot = 0.186059692010109 | epot = -15.0164321416307 | etot = -14.6424332452037
+905000  ekin = 0.157410847736455 |  erot = 0.153084564881008 | epot = -14.9529286576612 | etot = -14.6424332450437
+906000  ekin = 0.127599356275899 |  erot = 0.123965703542346 | epot = -14.8939983046941 | etot = -14.6424332448759
+907000  ekin = 0.100365589134322 |  erot = 0.0995389863868474 | epot = -14.8423378202363 | etot = -14.6424332447151
+908000  ekin = 0.077575985596966 |  erot = 0.0805066337376087 | epot = -14.800515863912 | etot = -14.6424332445775
+909000  ekin = 0.0608876950043041 |  erot = 0.0673982354547353 | epot = -14.7707191749375 | etot = -14.6424332444784
+910000  ekin = 0.0515382922982525 |  erot = 0.0605415547693243 | epot = -14.7545130914978 | etot = -14.6424332444302
+911000  ekin = 0.0501789452889699 |  erot = 0.0600446989615507 | epot = -14.7526568886895 | etot = -14.642433244439
+912000  ekin = 0.0567846925720978 |  erot = 0.065790645022677 | epot = -14.7650085820984 | etot = -14.6424332445036
+913000  ekin = 0.0706603747930292 |  erot = 0.0774445361871137 | epot = -14.7905381555968 | etot = -14.6424332446166
+914000  ekin = 0.0905398584091615 |  erot = 0.0944735694308371 | epot = -14.8274466726047 | etot = -14.6424332447647
+915000  ekin = 0.114756144628398 |  erot = 0.116178630208142 | epot = -14.8733680197681 | etot = -14.6424332449316
+916000  ekin = 0.141447043402251 |  erot = 0.141736093139704 | epot = -14.9256163816432 | etot = -14.6424332451012
+917000  ekin = 0.168758535419812 |  erot = 0.170247440489189 | epot = -14.9814392211683 | etot = -14.6424332452593
+918000  ekin = 0.195014913439607 |  erot = 0.200793639368855 | epot = -15.0382417982036 | etot = -14.6424332453951
+919000  ekin = 0.218837422083647 |  erot = 0.232490666336242 | epot = -15.0937613339215 | etot = -14.6424332455016
+920000  ekin = 0.239206641023718 |  erot = 0.264542267092076 | epot = -15.1461821536915 | etot = -14.6424332455757
+921000  ekin = 0.255474577148654 |  erot = 0.296286050802385 | epot = -15.1941938735684 | etot = -14.6424332456174
+922000  ekin = 0.267338631215765 |  erot = 0.327229363205489 | epot = -15.2370012400499 | etot = -14.6424332456286
+923000  ekin = 0.274791412214202 |  erot = 0.357072039937939 | epot = -15.2742966977655 | etot = -14.6424332456134
+924000  ekin = 0.278059017516371 |  erot = 0.385714059433155 | epot = -15.3062063225259 | etot = -14.6424332455763
+925000  ekin = 0.277537405168372 |  erot = 0.41324722009601 | epot = -15.3332178707874 | etot = -14.642433245523
+926000  ekin = 0.273733135238329 |  erot = 0.439931173662005 | epot = -15.3560975543592 | etot = -14.6424332454589
+927000  ekin = 0.267211859641524 |  erot = 0.466155363882809 | epot = -15.3758004689143 | etot = -14.6424332453899
+928000  ekin = 0.258555847536078 |  erot = 0.492389553503158 | epot = -15.3933786463609 | etot = -14.6424332453217
+929000  ekin = 0.248330567891891 |  erot = 0.519126582982283 | epot = -15.4098903961336 | etot = -14.6424332452594
+930000  ekin = 0.237059747166165 |  erot = 0.546821711632301 | epot = -15.4263147040064 | etot = -14.6424332452079
+931000  ekin = 0.22520814480582 |  erot = 0.575833282923993 | epot = -15.4434746729008 | etot = -14.6424332451709
+932000  ekin = 0.213171319365827 |  erot = 0.606369490852174 | epot = -15.4619740553694 | etot = -14.6424332451514
+933000  ekin = 0.201271722995889 |  erot = 0.63844569037927 | epot = -15.482150658526 | etot = -14.6424332451508
+934000  ekin = 0.189760460110152 |  erot = 0.671856006699522 | epot = -15.5040497119791 | etot = -14.6424332451694
+935000  ekin = 0.178823941838377 |  erot = 0.706161996587761 | epot = -15.527419183632 | etot = -14.6424332452058
+936000  ekin = 0.168594479114955 |  erot = 0.740699865837585 | epot = -15.55172759021 | etot = -14.6424332452575
+937000  ekin = 0.159163635634861 |  erot = 0.774606336206385 | epot = -15.5762032171619 | etot = -14.6424332453207
+938000  ekin = 0.150596971914849 |  erot = 0.806861786796458 | epot = -15.5998920041019 | etot = -14.6424332453906
+939000  ekin = 0.142948711632359 |  erot = 0.836347883526831 | epot = -15.6217298406214 | etot = -14.6424332454622
+940000  ekin = 0.136274889171099 |  erot = 0.861915676028948 | epot = -15.64062381073 | etot = -14.6424332455299
+941000  ekin = 0.130643703198872 |  erot = 0.882459199120565 | epot = -15.6555361479082 | etot = -14.6424332455888
+942000  ekin = 0.126142088160694 |  erot = 0.896989065172162 | epot = -15.6655643989671 | etot = -14.6424332456342
+943000  ekin = 0.122877886110172 |  erot = 0.904700444358873 | epot = -15.6700115761318 | etot = -14.6424332456628
+944000  ekin = 0.120977407412063 |  erot = 0.905030230236876 | epot = -15.6684408833212 | etot = -14.6424332456723
+945000  ekin = 0.120578563690669 |  erot = 0.897699054745604 | epot = -15.6607108640983 | etot = -14.642433245662
+946000  ekin = 0.12182010359348 |  erot = 0.882735070928404 | epot = -15.6469884201544 | etot = -14.6424332456325
+947000  ekin = 0.124827761129084 |  erot = 0.86047793559626 | epot = -15.6277389423113 | etot = -14.642433245586
+948000  ekin = 0.129698334168674 |  erot = 0.831563037037796 | epot = -15.6036946167321 | etot = -14.6424332455257
+949000  ekin = 0.13648285755817 |  erot = 0.796887554722047 | epot = -15.5758036577362 | etot = -14.6424332454559
+950000  ekin = 0.14517013893121 |  erot = 0.757561255988166 | epot = -15.545164640301 | etot = -14.6424332453816
+951000  ekin = 0.155672002995183 |  erot = 0.71484591609363 | epot = -15.5129511643966 | etot = -14.6424332453078
+952000  ekin = 0.167811650836291 |  erot = 0.670087833250127 | epot = -15.480332729326 | etot = -14.6424332452396
+953000  ekin = 0.181316579471303 |  erot = 0.624648095211848 | epot = -15.4483979198644 | etot = -14.6424332451812
+954000  ekin = 0.195817500701208 |  erot = 0.579835080695611 | epot = -15.4180858265331 | etot = -14.6424332451363
+955000  ekin = 0.21085460687672 |  erot = 0.536843219768569 | epot = -15.3901310717525 | etot = -14.6424332451072
+956000  ekin = 0.225892299837344 |  erot = 0.496701376791255 | epot = -15.3650269217236 | etot = -14.642433245095
+957000  ekin = 0.240343066498587 |  erot = 0.460233438093626 | epot = -15.3430097496914 | etot = -14.6424332450992
+958000  ekin = 0.253600493839353 |  erot = 0.428032849893872 | epot = -15.324066588851 | etot = -14.6424332451178
+959000  ekin = 0.265080433748287 |  erot = 0.400452005458765 | epot = -15.3079656843544 | etot = -14.6424332451473
+960000  ekin = 0.274268068130606 |  erot = 0.377606549449485 | epot = -15.2943078627635 | etot = -14.6424332451834
+961000  ekin = 0.280767178003658 |  erot = 0.359393861249483 | epot = -15.2825942844742 | etot = -14.642433245221
+962000  ekin = 0.284346484063545 |  erot = 0.345524198816493 | epot = -15.2723039281349 | etot = -14.6424332452549
+963000  ekin = 0.28497681608998 |  erot = 0.33556223232907 | epot = -15.2629722936994 | etot = -14.6424332452804
+964000  ekin = 0.282852494248157 |  erot = 0.328975986496775 | epot = -15.2542617260389 | etot = -14.642433245294
+965000  ekin = 0.278391086615737 |  erot = 0.325189577598745 | epot = -15.2460139095084 | etot = -14.6424332452939
+966000  ekin = 0.272207924679743 |  erot = 0.323635640150781 | epot = -15.2382768101107 | etot = -14.6424332452802
+967000  ekin = 0.265065367870864 |  erot = 0.323803079987444 | epot = -15.2313016931133 | etot = -14.642433245255
+968000  ekin = 0.25780129371415 |  erot = 0.325275872290811 | epot = -15.2255104112269 | etot = -14.6424332452219
+969000  ekin = 0.251245661474385 |  erot = 0.327759142576306 | epot = -15.2214380492365 | etot = -14.6424332451859
+970000  ekin = 0.246137008993216 |  erot = 0.331089781181249 | epot = -15.2196600353262 | etot = -14.6424332451517
+971000  ekin = 0.243051319616145 |  erot = 0.33523032566537 | epot = -15.2207148904055 | etot = -14.642433245124
+972000  ekin = 0.242353409638764 |  erot = 0.340246678804933 | epot = -15.2250333335501 | etot = -14.6424332451064
+973000  ekin = 0.244176338162503 |  erot = 0.346272190710957 | epot = -15.2328817739746 | etot = -14.6424332451011
+974000  ekin = 0.248428661658007 |  erot = 0.353462430362089 | epot = -15.2443243371296 | etot = -14.6424332451095
+975000  ekin = 0.254824314802991 |  erot = 0.361946299430811 | epot = -15.2592038593653 | etot = -14.6424332451315
+976000  ekin = 0.262926848820441 |  erot = 0.371779749930123 | epot = -15.277139843917 | etot = -14.6424332451665
+977000  ekin = 0.272199235330791 |  erot = 0.382908123264411 | epot = -15.2975406038079 | etot = -14.6424332452127
+978000  ekin = 0.282052066851645 |  erot = 0.395142048097818 | epot = -15.3196273602177 | etot = -14.6424332452682
+979000  ekin = 0.291885751913936 |  erot = 0.408150081471835 | epot = -15.3424690787158 | etot = -14.6424332453301
+980000  ekin = 0.301125083789936 |  erot = 0.421469125223117 | epot = -15.365027454408 | etot = -14.642433245395
+981000  ekin = 0.309246535917406 |  erot = 0.434531423656849 | epot = -15.3862112050333 | etot = -14.642433245459
+982000  ekin = 0.315799497490907 |  erot = 0.446704965617073 | epot = -15.4049377086261 | etot = -14.6424332455181
+983000  ekin = 0.320422573221183 |  erot = 0.457342632744156 | epot = -15.4201984515336 | etot = -14.6424332455683
+984000  ekin = 0.322855465258642 |  erot = 0.465834622599602 | epot = -15.431123333464 | etot = -14.6424332456058
+985000  ekin = 0.322946302475343 |  erot = 0.471658590974231 | epot = -15.4370381390774 | etot = -14.6424332456279
+986000  ekin = 0.320653917805922 |  erot = 0.474422556590712 | epot = -15.4375097200295 | etot = -14.6424332456328
+987000  ekin = 0.316044627362369 |  erot = 0.473896755515841 | epot = -15.4323746284984 | etot = -14.6424332456202
+988000  ekin = 0.309283477268975 |  erot = 0.470032116945433 | epot = -15.421748839805 | etot = -14.6424332455906
+989000  ekin = 0.300620522169441 |  erot = 0.462964620622199 | epot = -15.4060183883375 | etot = -14.6424332455459
+990000  ekin = 0.290373280691476 |  erot = 0.45300626299518 | epot = -15.3858127891754 | etot = -14.6424332454887
+991000  ekin = 0.278906915705959 |  erot = 0.440624526219509 | epot = -15.3619646873478 | etot = -14.6424332454224
+992000  ekin = 0.266613826415441 |  erot = 0.426413006891514 | epot = -15.3354600786573 | etot = -14.6424332453503
+993000  ekin = 0.253894212446822 |  erot = 0.411056197524864 | epot = -15.3073836552479 | etot = -14.6424332452762
+994000  ekin = 0.241138837000364 |  erot = 0.395291372388786 | epot = -15.2788634545923 | etot = -14.6424332452032
+995000  ekin = 0.228714768907212 |  erot = 0.379870207855612 | epot = -15.2510182218971 | etot = -14.6424332451343
+996000  ekin = 0.2169544174706 |  erot = 0.365522282707863 | epot = -15.2249099452504 | etot = -14.642433245072
+997000  ekin = 0.206147766456188 |  erot = 0.352922066139109 | epot = -15.2015030776136 | etot = -14.6424332450183
+998000  ekin = 0.196537413157987 |  erot = 0.342660495991805 | epot = -15.1816311541246 | etot = -14.6424332449748
+999000  ekin = 0.188315843913178 |  erot = 0.335221830006205 | epot = -15.1659709188618 | etot = -14.6424332449424
+1000000  ekin = 0.181624323067817 |  erot = 0.330966139649826 | epot = -15.1550237076397 | etot = -14.642433244922
+ 1000000  0.013453654   -1.5270261  0.011523695   -1.4973399 -8.4815516e-05 
+Loop time of 29.1595 on 4 procs for 1000000 steps with 10 atoms
+
+Performance: 29630.171 tau/day, 34294.179 timesteps/s
+96.5% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.8549     | 9.7585     | 17.369     | 226.0 | 33.47
+Bond    | 0.12382    | 0.38401    | 0.60938    |  32.9 |  1.32
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 2.9104     | 3.7862     | 4.6404     |  31.7 | 12.98
+Output  | 2e-05      | 2.775e-05  | 3.1e-05    |   0.0 |  0.00
+Modify  | 0.27411    | 1.1629     | 1.994      |  64.7 |  3.99
+Other   |            | 14.07      |            |       | 48.24
+
+Nlocal:    2.5 ave 5 max 0 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Nghost:    7.5 ave 10 max 5 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Neighs:    17.5 ave 33 max 0 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+
+Total # of neighbors = 70
+Ave neighs/atom = 7
+Ave special neighs/atom = 3.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:29
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1
deleted file mode 100644
index abbd917f05..0000000000
--- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1
+++ /dev/null
@@ -1,172 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-variable number	equal 1
-variable ofreq	equal 1000
-variable efreq	equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary  p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex1
-  orthogonal box = (-20 -20 -20) to (20 20 20)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  10 atoms
-  reading velocities ...
-  10 velocities
-  10 ellipsoids
-  scanning bonds ...
-  2 = max bonds/atom
-  reading bonds ...
-  8 bonds
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  2 = max # of 1-4 neighbors
-  4 = max # of special neighbors
-
-set atom * mass 3.1575
-  10 settings made for mass
-
-group all type 1 4
-10 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna/fene
-bond_coeff * 2.0 0.25 0.7525
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
-pair_coeff * * oxdna/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna/stk     seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna/hbond   seqav 0.0   8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
-
-# NVE ensemble
-fix 1 all nve/dot
-#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
-
-run 10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.92828
-  ghost atom cutoff = 1.92828
-  binsize = 0.964142, bins = 42 42 42
-  5 neighbor lists, perpetual/occasional/extra = 5 0 0
-  (1) pair oxdna/excv, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-  (2) pair oxdna/stk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (3) pair oxdna/hbond, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (4) pair oxdna/xstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) pair oxdna/coaxstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -1.4711818 0.0069384985   -1.4642433 -6.2745089e-05 
-1000  ekin = 0.00113448721737003 |  erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246
-2000  ekin = 0.00449927223902336 |  erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491
-3000  ekin = 0.00997964450841065 |  erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892
-4000  ekin = 0.0173888111295073 |  erot = 0.0643039804300221 | epot = -14.7241260365031 | etot = -14.6424332449436
-5000  ekin = 0.0264744514136619 |  erot = 0.0987844033142066 | epot = -14.7676920997383 | etot = -14.6424332450104
-6000  ekin = 0.0369277948556079 |  erot = 0.139336571052565 | epot = -14.8186976109956 | etot = -14.6424332450875
-7000  ekin = 0.04839505571915 |  erot = 0.18508629569208 | epot = -14.8759145965832 | etot = -14.642433245172
-8000  ekin = 0.0604909336920643 |  erot = 0.23507130752353 | epot = -14.9379954864767 | etot = -14.6424332452611
-9000  ekin = 0.0728137406440561 |  erot = 0.288273694501537 | epot = -15.003520680497 | etot = -14.6424332453514
-10000  ekin = 0.0849615563085879 |  erot = 0.343654369293472 | epot = -15.0710491710418 | etot = -14.6424332454398
-   10000 0.0062934486   -1.5138305 0.0067255788   -1.4986088 -9.9021593e-05 
-Loop time of 0.141929 on 1 procs for 10000 steps with 10 atoms
-
-Performance: 60875.649 tau/day, 70457.927 timesteps/s
-99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.11467    | 0.11467    | 0.11467    |   0.0 | 80.79
-Bond    | 0.0050094  | 0.0050094  | 0.0050094  |   0.0 |  3.53
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0013616  | 0.0013616  | 0.0013616  |   0.0 |  0.96
-Output  | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 |   0.0 |  0.00
-Modify  | 0.017901   | 0.017901   | 0.017901   |   0.0 | 12.61
-Other   |            | 0.002982   |            |       |  2.10
-
-Nlocal:    10 ave 10 max 10 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    43 ave 43 max 43 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 43
-Ave neighs/atom = 4.3
-Ave special neighs/atom = 3.6
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4
deleted file mode 100644
index 78712bf913..0000000000
--- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4
+++ /dev/null
@@ -1,172 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-variable number	equal 1
-variable ofreq	equal 1000
-variable efreq	equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary  p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex1
-  orthogonal box = (-20 -20 -20) to (20 20 20)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  10 atoms
-  reading velocities ...
-  10 velocities
-  10 ellipsoids
-  scanning bonds ...
-  2 = max bonds/atom
-  reading bonds ...
-  8 bonds
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  2 = max # of 1-4 neighbors
-  4 = max # of special neighbors
-
-set atom * mass 3.1575
-  10 settings made for mass
-
-group all type 1 4
-10 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna/fene
-bond_coeff * 2.0 0.25 0.7525
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
-pair_coeff * * oxdna/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna/stk     seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna/hbond   seqav 0.0   8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
-
-# NVE ensemble
-fix 1 all nve/dot
-#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
-
-run 10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.92828
-  ghost atom cutoff = 1.92828
-  binsize = 0.964142, bins = 42 42 42
-  5 neighbor lists, perpetual/occasional/extra = 5 0 0
-  (1) pair oxdna/excv, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-  (2) pair oxdna/stk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (3) pair oxdna/hbond, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (4) pair oxdna/xstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) pair oxdna/coaxstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -1.4711818 0.0069384985   -1.4642433 -6.2745089e-05 
-1000  ekin = 0.00113448721737009 |  erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246
-2000  ekin = 0.00449927223902292 |  erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491
-3000  ekin = 0.00997964450840756 |  erot = 0.0366523356056465 | epot = -14.6890652250033 | etot = -14.6424332448892
-4000  ekin = 0.017388811129498 |  erot = 0.0643039804300254 | epot = -14.7241260365031 | etot = -14.6424332449436
-5000  ekin = 0.0264744514136422 |  erot = 0.098784403314214 | epot = -14.7676920997383 | etot = -14.6424332450104
-6000  ekin = 0.0369277948555727 |  erot = 0.139336571052581 | epot = -14.8186976109956 | etot = -14.6424332450875
-7000  ekin = 0.0483950557190949 |  erot = 0.185086295692111 | epot = -14.8759145965832 | etot = -14.642433245172
-8000  ekin = 0.0604909336919856 |  erot = 0.235071307523583 | epot = -14.9379954864767 | etot = -14.6424332452611
-9000  ekin = 0.0728137406439517 |  erot = 0.288273694501617 | epot = -15.003520680497 | etot = -14.6424332453514
-10000  ekin = 0.0849615563084573 |  erot = 0.34365436929359 | epot = -15.0710491710418 | etot = -14.6424332454398
-   10000 0.0062934486   -1.5138305 0.0067255788   -1.4986088 -0.00010196899 
-Loop time of 0.134536 on 4 procs for 10000 steps with 10 atoms
-
-Performance: 64220.659 tau/day, 74329.466 timesteps/s
-97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.0030077  | 0.052212   | 0.093066   |  17.4 | 38.81
-Bond    | 0.00061846 | 0.00234    | 0.0039451  |   2.8 |  1.74
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.013431   | 0.014091   | 0.014596   |   0.4 | 10.47
-Output  | 5.0783e-05 | 5.1141e-05 | 5.1498e-05 |   0.0 |  0.04
-Modify  | 0.0011578  | 0.0059478  | 0.010331   |   4.8 |  4.42
-Other   |            | 0.05989    |            |       | 44.52
-
-Nlocal:    2.5 ave 5 max 0 min
-Histogram: 1 0 1 0 0 0 0 0 1 1
-Nghost:    7.5 ave 10 max 5 min
-Histogram: 1 0 1 0 0 0 0 0 1 1
-Neighs:    17.5 ave 33 max 0 min
-Histogram: 1 0 1 0 0 0 0 0 1 1
-
-Total # of neighbors = 70
-Ave neighs/atom = 7
-Ave special neighs/atom = 3.6
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2
index 6547def910..72872d431a 100644
--- a/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2
+++ b/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2
@@ -38,7 +38,7 @@ Atoms
 15 3  4.860249842674773e-01  3.518234140414733e-01  3.897628551303119e-01 2 1 1
 16 4  5.999999999999995e-01 -3.330669073875470e-17 -3.330669073875470e-16 2 1 1
 
-# Atom-ID, translational, rotational velocity
+# Atom-ID, translational velocity, angular momentum
 Velocities
 
 1  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2
index a5a09af9f4..d80e7bbc0e 100644
--- a/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2
+++ b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2
@@ -1,6 +1,7 @@
 variable number	equal 2
 variable ofreq	equal 1000
 variable efreq	equal 1000
+variable T      equal 0.1
 
 units lj
 
@@ -30,7 +31,7 @@ bond_coeff * 2.0 0.25 0.7525
 # oxDNA pair interactions
 pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
 pair_coeff * * oxdna/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna/stk     seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/stk     seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
 pair_coeff * * oxdna/hbond   seqav 0.0   8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
 pair_coeff 1 4 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
 pair_coeff 2 3 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
@@ -39,9 +40,9 @@ pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1
 
 # NVE ensemble
 #fix 1 all nve/dot
-fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
 #fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
 
 timestep 1e-5
 
@@ -72,6 +73,6 @@ fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${e
 #dump_modify out sort id
 #dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
 
-run 10000
+run 1000000
 
 #write_restart config.${number}.*
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1
new file mode 100644
index 0000000000..29eaec2dab
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1
@@ -0,0 +1,1167 @@
+LAMMPS (18 Jun 2019)
+variable number	equal 2
+variable ofreq	equal 1000
+variable efreq	equal 1000
+variable T      equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex2
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  16 atoms
+  reading velocities ...
+  16 velocities
+  16 ellipsoids
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  13 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  4 = max # of 1-4 neighbors
+  6 = max # of special neighbors
+  special bonds CPU = 0.000135 secs
+  read_data CPU = 0.002118 secs
+
+set atom * mass 3.1575
+  16 settings made for mass
+
+group all type 1 4
+16 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna/fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
+pair_coeff * * oxdna/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna/stk     seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/stk     seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/hbond   seqav 0.0   8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+#fix 1 all nve/dot
+fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
+fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10
+fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
+
+run 1000000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.92828
+  ghost atom cutoff = 1.92828
+  binsize = 0.964142, bins = 42 42 42
+  5 neighbor lists, perpetual/occasional/extra = 5 0 0
+  (1) pair oxdna/excv, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+  (2) pair oxdna/stk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna/hbond, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna/xstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna/coaxstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -1.5402493 0.0070469125   -1.5332024 6.0760034e-06 
+1000  ekin = 1.54234964773389 |  erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287
+2000  ekin = 1.85988866919215 |  erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165
+3000  ekin = 2.68354339452998 |  erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165
+4000  ekin = 2.04461800191989 |  erot = 1.49015219763161 | epot = -24.2959428773347 | etot = -20.7611726777832
+5000  ekin = 1.76794859210155 |  erot = 2.54289684465819 | epot = -24.2337587736863 | etot = -19.9229133369266
+6000  ekin = 3.1106424806079 |  erot = 2.04409805200893 | epot = -24.1585729744133 | etot = -19.0038324417964
+7000  ekin = 3.21360097519306 |  erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107
+8000  ekin = 2.82489935901743 |  erot = 2.66790555575695 | epot = -24.0194805097633 | etot = -18.526675594989
+9000  ekin = 2.69381302856378 |  erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972
+10000  ekin = 2.65765007662471 |  erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334
+11000  ekin = 2.33860420545645 |  erot = 2.067780391377 | epot = -23.6589739475584 | etot = -19.2525893507249
+12000  ekin = 2.71377849618258 |  erot = 2.08757199120023 | epot = -23.5483571834756 | etot = -18.7470066960928
+13000  ekin = 2.62930153930326 |  erot = 2.36926332727578 | epot = -23.4509629615768 | etot = -18.4523980949977
+14000  ekin = 3.08200416316113 |  erot = 2.52340746291244 | epot = -23.3378147651053 | etot = -17.7324031390317
+15000  ekin = 2.98008664779269 |  erot = 1.871644860882 | epot = -23.1940665570191 | etot = -18.3423350483444
+16000  ekin = 2.18422481774796 |  erot = 2.13029325858584 | epot = -23.0709946755646 | etot = -18.7564765992308
+17000  ekin = 1.86029951221073 |  erot = 2.30856215831156 | epot = -22.9148241979648 | etot = -18.7459625274425
+18000  ekin = 2.26757205264074 |  erot = 1.23282183419698 | epot = -22.7667657090377 | etot = -19.2663718222
+19000  ekin = 2.39717301992408 |  erot = 2.43814713185077 | epot = -22.6249045514987 | etot = -17.7895843997239
+20000  ekin = 2.4972090427325 |  erot = 2.14695469209109 | epot = -22.4687873897505 | etot = -17.824623654927
+21000  ekin = 2.97591775854817 |  erot = 2.40996811711195 | epot = -22.580475447988 | etot = -17.1945895723278
+22000  ekin = 3.04727168578733 |  erot = 1.83825256427932 | epot = -22.6695853833015 | etot = -17.7840611332348
+23000  ekin = 2.64835731773193 |  erot = 2.22162785501705 | epot = -22.6565689169972 | etot = -17.7865837442483
+24000  ekin = 2.64866576787001 |  erot = 2.80157082833922 | epot = -22.6222797420052 | etot = -17.172043145796
+25000  ekin = 2.29527970143855 |  erot = 2.22049811939069 | epot = -22.6228421013006 | etot = -18.1070642804714
+26000  ekin = 1.6242512251805 |  erot = 2.52390475262917 | epot = -22.6746055892862 | etot = -18.5264496114765
+27000  ekin = 1.74746467550781 |  erot = 3.7138606202505 | epot = -22.7150312690973 | etot = -17.253705973339
+28000  ekin = 2.26500128280479 |  erot = 2.34791343563183 | epot = -22.7926648585827 | etot = -18.179750140146
+29000  ekin = 2.04774074424512 |  erot = 1.86347261547111 | epot = -22.8081204933408 | etot = -18.8969071336246
+30000  ekin = 2.41140146125466 |  erot = 1.86296915421469 | epot = -22.7764612164305 | etot = -18.5020906009612
+31000  ekin = 2.76447800297261 |  erot = 2.7393253404681 | epot = -22.7808698156252 | etot = -17.2770664721845
+32000  ekin = 2.08103539953574 |  erot = 2.81216171106146 | epot = -22.8081908465747 | etot = -17.9149937359775
+33000  ekin = 2.08672340074227 |  erot = 3.65510023442519 | epot = -22.7575363468642 | etot = -17.0157127116967
+34000  ekin = 2.34180742039869 |  erot = 3.10027175201874 | epot = -22.6657421559553 | etot = -17.2236629835378
+35000  ekin = 2.32430602395272 |  erot = 2.01607522370048 | epot = -22.5813705492547 | etot = -18.2409893016015
+36000  ekin = 1.91917507775106 |  erot = 1.97289747304336 | epot = -22.481118994336 | etot = -18.5890464435416
+37000  ekin = 1.57560528527468 |  erot = 2.63029511887642 | epot = -22.4456699464305 | etot = -18.2397695422794
+38000  ekin = 2.20652731867584 |  erot = 2.89671984141264 | epot = -22.3965902387972 | etot = -17.2933430787087
+39000  ekin = 2.54765822667968 |  erot = 2.47352619735437 | epot = -22.3525131983352 | etot = -17.3313287743012
+40000  ekin = 2.24172560748699 |  erot = 1.87314319107769 | epot = -22.3791956830638 | etot = -18.2643268844991
+41000  ekin = 2.45176361826215 |  erot = 2.49992612251747 | epot = -22.4441192111887 | etot = -17.492429470409
+42000  ekin = 2.68254780786499 |  erot = 2.04382131696989 | epot = -22.4352265851614 | etot = -17.7088574603266
+43000  ekin = 2.39383336858508 |  erot = 1.66587291396325 | epot = -22.4337243898148 | etot = -18.3740181072664
+44000  ekin = 2.30758870966958 |  erot = 2.39381816537748 | epot = -22.4636201484766 | etot = -17.7622132734295
+45000  ekin = 1.84308929771583 |  erot = 2.25880380151546 | epot = -22.5697712917435 | etot = -18.4678781925122
+46000  ekin = 1.98608215049724 |  erot = 3.02136983211363 | epot = -22.5606085774834 | etot = -17.5531565948725
+47000  ekin = 1.31457586857024 |  erot = 1.99780932836913 | epot = -22.5522289127255 | etot = -19.2398437157862
+48000  ekin = 2.59855199680394 |  erot = 1.90772345027383 | epot = -22.5972680906756 | etot = -18.0909926435978
+49000  ekin = 2.32140483916261 |  erot = 2.72932938830521 | epot = -22.6070371995253 | etot = -17.5563029720575
+50000  ekin = 2.48248035385828 |  erot = 3.42713570109107 | epot = -22.5294064222472 | etot = -16.6197903672979
+51000  ekin = 2.73677705777971 |  erot = 1.43285265191038 | epot = -22.4272695862992 | etot = -18.2576398766091
+52000  ekin = 3.03746109762767 |  erot = 1.97878223690383 | epot = -22.4105817052324 | etot = -17.3943383707009
+53000  ekin = 2.4689045601064 |  erot = 4.26434186327668 | epot = -22.4059567857723 | etot = -15.6727103623892
+54000  ekin = 2.48025904071626 |  erot = 2.36957879662632 | epot = -22.4049729842648 | etot = -17.5551351469222
+55000  ekin = 2.28269445417385 |  erot = 1.92149293107792 | epot = -22.4643082993723 | etot = -18.2601209141205
+56000  ekin = 2.36225428889468 |  erot = 2.21818002425493 | epot = -22.5516502452859 | etot = -17.9712159321363
+57000  ekin = 2.5222034650231 |  erot = 2.87044520913643 | epot = -22.6517599833465 | etot = -17.259111309187
+58000  ekin = 2.50677816066749 |  erot = 2.80087142998998 | epot = -22.7046490897181 | etot = -17.3969994990606
+59000  ekin = 2.7442153349817 |  erot = 2.17375311266844 | epot = -22.7630968852437 | etot = -17.8451284375935
+60000  ekin = 3.28881699963202 |  erot = 1.98491245229834 | epot = -22.7493813857704 | etot = -17.47565193384
+61000  ekin = 2.42749732003947 |  erot = 1.80500042748845 | epot = -22.6954080097403 | etot = -18.4629102622124
+62000  ekin = 2.82051548232979 |  erot = 1.69220614985812 | epot = -22.5840860651657 | etot = -18.0713644329778
+63000  ekin = 3.66818847100113 |  erot = 1.91510536540651 | epot = -22.4235299160084 | etot = -16.8402360796008
+64000  ekin = 3.60192162647095 |  erot = 3.02302140162941 | epot = -22.4028966408394 | etot = -15.777953612739
+65000  ekin = 3.37797300912952 |  erot = 3.90646944425564 | epot = -22.3508227873685 | etot = -15.0663803339833
+66000  ekin = 2.90796062513305 |  erot = 2.46538835419998 | epot = -22.2656130116827 | etot = -16.8922640323497
+67000  ekin = 2.57641483706472 |  erot = 2.1063925708314 | epot = -22.1586423836372 | etot = -17.4758349757411
+68000  ekin = 2.5516902727465 |  erot = 2.46870040285813 | epot = -22.1454741588102 | etot = -17.1250834832056
+69000  ekin = 2.42897294997603 |  erot = 2.86774435615082 | epot = -22.1788582092806 | etot = -16.8821409031537
+70000  ekin = 3.08406596014674 |  erot = 2.51171720098584 | epot = -22.2680651617951 | etot = -16.6722820006626
+71000  ekin = 2.55052721315253 |  erot = 2.49486492124423 | epot = -22.3940848075589 | etot = -17.3486926731621
+72000  ekin = 1.77666138705941 |  erot = 2.52301579845699 | epot = -22.4956655989824 | etot = -18.195988413466
+73000  ekin = 1.86857924146303 |  erot = 2.33110810852355 | epot = -22.5401005215029 | etot = -18.3404131715163
+74000  ekin = 3.14875320805144 |  erot = 2.12002807961601 | epot = -22.5354282257998 | etot = -17.2666469381323
+75000  ekin = 2.60566180511119 |  erot = 2.16421143606062 | epot = -22.5109742574449 | etot = -17.7411010162731
+76000  ekin = 1.94500512300058 |  erot = 1.94681992806367 | epot = -22.5134561384461 | etot = -18.6216310873819
+77000  ekin = 2.09005510206219 |  erot = 2.13354294429721 | epot = -22.5157248384152 | etot = -18.2921267920558
+78000  ekin = 2.48381695181472 |  erot = 2.49598603867482 | epot = -22.449809286019 | etot = -17.4700062955295
+79000  ekin = 3.09582217320064 |  erot = 2.46630074007712 | epot = -22.3464652405845 | etot = -16.7843423273068
+80000  ekin = 2.51380629427529 |  erot = 1.89207626467031 | epot = -22.2775752521275 | etot = -17.8716926931819
+81000  ekin = 2.32322780911516 |  erot = 2.24954513249787 | epot = -22.2655235360186 | etot = -17.6927505944055
+82000  ekin = 1.54779729878415 |  erot = 2.01487148845307 | epot = -22.2126473128098 | etot = -18.6499785255726
+83000  ekin = 2.24267653112482 |  erot = 3.34721522119025 | epot = -22.2063282117648 | etot = -16.6164364594498
+84000  ekin = 2.86948852339533 |  erot = 2.11915315181827 | epot = -22.2055386975617 | etot = -17.2168970223481
+85000  ekin = 3.13802387827786 |  erot = 2.93900498543376 | epot = -22.2240733080824 | etot = -16.1470444443708
+86000  ekin = 3.46160079449538 |  erot = 2.80798287444336 | epot = -22.2732645073155 | etot = -16.0036808383767
+87000  ekin = 3.63139446909085 |  erot = 2.3166794204513 | epot = -22.2567856660101 | etot = -16.308711776468
+88000  ekin = 3.15348314879937 |  erot = 2.2785763709033 | epot = -22.2154422326699 | etot = -16.7833827129672
+89000  ekin = 3.30271147105659 |  erot = 1.80791256125564 | epot = -22.1564153597823 | etot = -17.04579132747
+90000  ekin = 2.42655906518194 |  erot = 2.24507038389518 | epot = -21.9481188512569 | etot = -17.2764894021798
+91000  ekin = 1.89051217909395 |  erot = 2.51049066719493 | epot = -21.7877769537306 | etot = -17.3867741074417
+92000  ekin = 2.07833668466679 |  erot = 2.218324246302 | epot = -21.6997103074282 | etot = -17.4030493764594
+93000  ekin = 1.94321435585196 |  erot = 2.99473985773914 | epot = -21.6748650469777 | etot = -16.7369108333866
+94000  ekin = 2.07878576812463 |  erot = 3.37631892101902 | epot = -21.7659932416399 | etot = -16.3108885524963
+95000  ekin = 2.10517721407769 |  erot = 2.08345895044788 | epot = -21.8951718799354 | etot = -17.7065357154098
+96000  ekin = 2.68821593238919 |  erot = 1.86988637992409 | epot = -21.9622848400866 | etot = -17.4041825277733
+97000  ekin = 1.95061152706206 |  erot = 2.81054215683073 | epot = -22.0229813258884 | etot = -17.2618276419957
+98000  ekin = 1.98463063611221 |  erot = 2.05732763357977 | epot = -22.0930102039112 | etot = -18.0510519342192
+99000  ekin = 2.51292852217217 |  erot = 3.54194472638845 | epot = -22.199088757298 | etot = -16.1442155087374
+100000  ekin = 1.8757570387949 |  erot = 2.3690785580876 | epot = -22.348409587438 | etot = -18.1035739905555
+101000  ekin = 1.66160772204006 |  erot = 3.59766032223856 | epot = -22.3604908173889 | etot = -17.1012227731103
+102000  ekin = 1.62075182718474 |  erot = 3.3442006848817 | epot = -22.3063629504087 | etot = -17.3414104383422
+103000  ekin = 2.00871148652538 |  erot = 2.33677124900284 | epot = -22.275557852692 | etot = -17.9300751171637
+104000  ekin = 2.04513709976292 |  erot = 2.74664593650967 | epot = -22.2818713634637 | etot = -17.4900883271911
+105000  ekin = 1.87027868596139 |  erot = 1.98922389218239 | epot = -22.223503909299 | etot = -18.3640013311552
+106000  ekin = 1.71540784443942 |  erot = 1.9177953110688 | epot = -22.2562839843324 | etot = -18.6230808288242
+107000  ekin = 2.61024905591622 |  erot = 1.57446439985464 | epot = -22.3171357124015 | etot = -18.1324222566306
+108000  ekin = 2.13751756724178 |  erot = 2.18822458113098 | epot = -22.2268794585969 | etot = -17.9011373102241
+109000  ekin = 2.24408198608307 |  erot = 2.11438299352724 | epot = -22.076564108576 | etot = -17.7180991289657
+110000  ekin = 1.66706562020821 |  erot = 2.50986066169373 | epot = -22.0833343008135 | etot = -17.9064080189116
+111000  ekin = 2.30463895640872 |  erot = 2.24982560856989 | epot = -22.0940837732696 | etot = -17.539619208291
+112000  ekin = 2.63019524472749 |  erot = 2.43696110420532 | epot = -22.0953344558745 | etot = -17.0281781069417
+113000  ekin = 2.42282638113981 |  erot = 3.06190927482913 | epot = -22.1061661458173 | etot = -16.6214304898484
+114000  ekin = 2.34214572325658 |  erot = 2.31899235523686 | epot = -22.0941430549288 | etot = -17.4330049764353
+115000  ekin = 1.70336449422736 |  erot = 3.10166879044198 | epot = -22.1252095896431 | etot = -17.3201763049738
+116000  ekin = 1.51705870113214 |  erot = 2.21425252709695 | epot = -22.1823772627204 | etot = -18.4510660344913
+117000  ekin = 1.70129809180508 |  erot = 2.34142425076372 | epot = -22.2067668262467 | etot = -18.1640444836779
+118000  ekin = 2.20482827236051 |  erot = 2.3179714809504 | epot = -22.1855414590757 | etot = -17.6627417057647
+119000  ekin = 2.54272629601484 |  erot = 2.46528921750297 | epot = -22.2113175246519 | etot = -17.2033020111341
+120000  ekin = 1.76640390552554 |  erot = 2.16116304616032 | epot = -22.1536331723646 | etot = -18.2260662206787
+121000  ekin = 2.81281157959688 |  erot = 2.31761005518346 | epot = -22.1492969323239 | etot = -17.0188752975435
+122000  ekin = 3.25156823587966 |  erot = 3.31679050874322 | epot = -22.2050361016166 | etot = -15.6366773569938
+123000  ekin = 2.87462309654081 |  erot = 3.25604816714397 | epot = -22.1785374359393 | etot = -16.0478661722546
+124000  ekin = 2.18213410260632 |  erot = 2.77182209342785 | epot = -22.0161464482698 | etot = -17.0621902522356
+125000  ekin = 1.85317252616068 |  erot = 1.36623599567638 | epot = -21.8721650279344 | etot = -18.6527565060973
+126000  ekin = 2.47747071965844 |  erot = 3.09909384826334 | epot = -21.8840309142636 | etot = -16.3074663463419
+127000  ekin = 2.42177426273027 |  erot = 2.35209644429656 | epot = -21.8861939604609 | etot = -17.1123232534341
+128000  ekin = 2.76000040231245 |  erot = 1.8231678837239 | epot = -21.8538456680958 | etot = -17.2706773820595
+129000  ekin = 2.78355536315491 |  erot = 2.88851981621501 | epot = -21.9251039267855 | etot = -16.2530287474156
+130000  ekin = 3.26834278926799 |  erot = 2.56228354573336 | epot = -22.0546105678549 | etot = -16.2239842328536
+131000  ekin = 2.64714688907849 |  erot = 2.51107513446137 | epot = -22.0961160192681 | etot = -16.9378939957282
+132000  ekin = 2.61847248883524 |  erot = 3.38899164334156 | epot = -22.1218916777659 | etot = -16.1144275455891
+133000  ekin = 2.03408861514006 |  erot = 2.87401070790187 | epot = -22.0785989417621 | etot = -17.1704996187202
+134000  ekin = 1.64140897264888 |  erot = 1.66986416585675 | epot = -22.0323643102285 | etot = -18.7210911717228
+135000  ekin = 2.46650096367446 |  erot = 2.111120611107 | epot = -21.9976572593399 | etot = -17.4200356845585
+136000  ekin = 2.32880805911731 |  erot = 3.05940125193231 | epot = -21.8983392007847 | etot = -16.5101298897351
+137000  ekin = 2.7601019905106 |  erot = 2.47443779429795 | epot = -21.752125264204 | etot = -16.5175854793954
+138000  ekin = 3.30162084678948 |  erot = 1.73084735415554 | epot = -21.7423849642075 | etot = -16.7099167632625
+139000  ekin = 2.76669064053124 |  erot = 1.72642745910431 | epot = -21.8898577306654 | etot = -17.3967396310298
+140000  ekin = 2.73595287215366 |  erot = 2.46891829250481 | epot = -21.9884857831833 | etot = -16.7836146185249
+141000  ekin = 2.79316289615844 |  erot = 2.46753088695597 | epot = -22.0064855648443 | etot = -16.7457917817299
+142000  ekin = 3.51694745558129 |  erot = 3.49862438784827 | epot = -21.9623193335451 | etot = -14.9467474901156
+143000  ekin = 2.58689934548697 |  erot = 2.04008576044027 | epot = -21.9563338194557 | etot = -17.3293487135285
+144000  ekin = 3.72611917000993 |  erot = 3.04855733322793 | epot = -21.9536376487796 | etot = -15.1789611455417
+145000  ekin = 3.61191106831147 |  erot = 2.71915407989904 | epot = -21.870542665333 | etot = -15.5394775171225
+146000  ekin = 3.85060594912677 |  erot = 2.47210219931339 | epot = -21.8285858153921 | etot = -15.505877666952
+147000  ekin = 3.26481933196161 |  erot = 2.06864347299802 | epot = -21.6752809049183 | etot = -16.3418180999587
+148000  ekin = 2.47977997895053 |  erot = 1.65169267241014 | epot = -21.4172781734276 | etot = -17.2858055220669
+149000  ekin = 2.70771685463074 |  erot = 2.28028425953227 | epot = -21.2324293178539 | etot = -16.2444282036909
+150000  ekin = 2.60726181496431 |  erot = 2.88955230103659 | epot = -21.126549406853 | etot = -15.6297352908521
+151000  ekin = 2.06865005733849 |  erot = 2.13537039813292 | epot = -21.0304193709383 | etot = -16.8263989154669
+152000  ekin = 2.41210154812787 |  erot = 2.60104053370075 | epot = -20.8967777045302 | etot = -15.8836356227016
+153000  ekin = 2.12406231442824 |  erot = 2.25444655142795 | epot = -20.9199278716094 | etot = -16.5414190057532
+154000  ekin = 2.34622678455546 |  erot = 2.58439374093403 | epot = -21.0040588663533 | etot = -16.0734383408638
+155000  ekin = 2.08240965570452 |  erot = 3.02621505767145 | epot = -21.0204738431416 | etot = -15.9118491297656
+156000  ekin = 2.04576145796301 |  erot = 3.17151405834467 | epot = -20.8558463949479 | etot = -15.6385708786402
+157000  ekin = 2.36459548410747 |  erot = 1.89207417055424 | epot = -20.8025485082277 | etot = -16.545878853566
+158000  ekin = 2.16996178916575 |  erot = 2.46547727482113 | epot = -20.8673070433024 | etot = -16.2318679793155
+159000  ekin = 2.86272730849306 |  erot = 2.27590841865057 | epot = -20.9710387207245 | etot = -15.8324029935809
+160000  ekin = 2.19288173853782 |  erot = 2.36312829884111 | epot = -21.0403123366075 | etot = -16.4843022992286
+161000  ekin = 2.14059248149909 |  erot = 2.4287283799048 | epot = -21.1333683100403 | etot = -16.5640474486365
+162000  ekin = 1.76077466564934 |  erot = 2.66561836368342 | epot = -21.1782130850259 | etot = -16.7518200556931
+163000  ekin = 2.23068698955417 |  erot = 2.02664945757243 | epot = -21.3281780197228 | etot = -17.0708415725963
+164000  ekin = 2.75358320318999 |  erot = 1.43717365990088 | epot = -21.4675480212853 | etot = -17.2767911581945
+165000  ekin = 2.65171600986478 |  erot = 2.29632253260765 | epot = -21.493178025826 | etot = -16.5451394833536
+166000  ekin = 3.27298673277591 |  erot = 2.41252396730596 | epot = -21.4477711984927 | etot = -15.7622604984108
+167000  ekin = 3.02574105268454 |  erot = 2.02770436019795 | epot = -21.5236773217566 | etot = -16.4702319088741
+168000  ekin = 3.14659813654158 |  erot = 1.8374607941321 | epot = -21.5547269116736 | etot = -16.5706679809999
+169000  ekin = 2.22493755697302 |  erot = 2.67175500860652 | epot = -21.4662206077311 | etot = -16.5695280421515
+170000  ekin = 2.41921977325643 |  erot = 2.49142716001801 | epot = -21.3123035293873 | etot = -16.4016565961128
+171000  ekin = 1.89798915040775 |  erot = 2.39492100285877 | epot = -21.2153991969519 | etot = -16.9224890436853
+172000  ekin = 2.86894215563086 |  erot = 3.22914449693158 | epot = -21.1827352206441 | etot = -15.0846485680816
+173000  ekin = 2.74888252418688 |  erot = 2.13556434483052 | epot = -21.2166792789418 | etot = -16.3322324099244
+174000  ekin = 2.45887587066864 |  erot = 2.23682521338056 | epot = -21.2633056658561 | etot = -16.5676045818069
+175000  ekin = 2.84703517745999 |  erot = 2.39381254916381 | epot = -21.2430876358358 | etot = -16.002239909212
+176000  ekin = 2.14025231000119 |  erot = 1.89894722702466 | epot = -21.3238321496633 | etot = -17.2846326126375
+177000  ekin = 2.5795061901144 |  erot = 2.75365074391219 | epot = -21.3022195274207 | etot = -15.9690625933941
+178000  ekin = 1.83122028490793 |  erot = 2.59468068841507 | epot = -21.2483113201278 | etot = -16.8224103468048
+179000  ekin = 2.50706581632049 |  erot = 2.3918046623687 | epot = -21.3152464598324 | etot = -16.4163759811432
+180000  ekin = 1.88211034410738 |  erot = 2.47063835849692 | epot = -21.4741119346399 | etot = -17.1213632320356
+181000  ekin = 1.74209654097779 |  erot = 3.05723824722444 | epot = -21.4808621715442 | etot = -16.681527383342
+182000  ekin = 1.55789914013104 |  erot = 2.05767448814763 | epot = -21.423526482018 | etot = -17.8079528537394
+183000  ekin = 2.00937540548925 |  erot = 2.80898978674436 | epot = -21.491360735728 | etot = -16.6729955434944
+184000  ekin = 2.69285960778353 |  erot = 2.42969439668747 | epot = -21.6024209898208 | etot = -16.4798669853498
+185000  ekin = 3.01326925127938 |  erot = 3.19083239326424 | epot = -21.6730258967931 | etot = -15.4689242522495
+186000  ekin = 3.2083067153638 |  erot = 2.42899016869201 | epot = -21.7143665695974 | etot = -16.0770696855416
+187000  ekin = 2.672906100919 |  erot = 3.41560404715603 | epot = -21.6726605039613 | etot = -15.5841503558862
+188000  ekin = 2.89349337388582 |  erot = 3.06258669113775 | epot = -21.6216664732832 | etot = -15.6655864082597
+189000  ekin = 2.65435973176118 |  erot = 1.82043381700644 | epot = -21.5604872976485 | etot = -17.0856937488809
+190000  ekin = 2.21855159698309 |  erot = 1.84826944038784 | epot = -21.5263477340278 | etot = -17.4595266966569
+191000  ekin = 2.26980616064111 |  erot = 2.05944589507645 | epot = -21.4543005141097 | etot = -17.1250484583921
+192000  ekin = 2.27219103053707 |  erot = 3.11210788791052 | epot = -21.4899273087562 | etot = -16.1056283903086
+193000  ekin = 1.95008147026928 |  erot = 1.89648921534019 | epot = -21.4843079374128 | etot = -17.6377372518033
+194000  ekin = 2.45477671526091 |  erot = 2.0272304242676 | epot = -21.3709228769337 | etot = -16.8889157374052
+195000  ekin = 3.09567411006595 |  erot = 2.10081767143638 | epot = -21.3012041149762 | etot = -16.1047123334739
+196000  ekin = 2.67423122149492 |  erot = 2.50738189755519 | epot = -21.2164124023053 | etot = -16.0347992832552
+197000  ekin = 2.50338730962556 |  erot = 2.07349764616723 | epot = -21.041867486922 | etot = -16.4649825311292
+198000  ekin = 2.66945928982616 |  erot = 1.79012921820209 | epot = -21.0169215356766 | etot = -16.5573330276483
+199000  ekin = 2.53947964790256 |  erot = 2.33176467953655 | epot = -21.0171165577067 | etot = -16.1458722302676
+200000  ekin = 2.90451062704866 |  erot = 1.42170066957004 | epot = -21.0113804229743 | etot = -16.6851691263556
+201000  ekin = 2.68927776239674 |  erot = 1.56650335894554 | epot = -21.0245916399581 | etot = -16.7688105186158
+202000  ekin = 2.2601329351618 |  erot = 2.25401443373177 | epot = -20.9769308007641 | etot = -16.4627834318706
+203000  ekin = 2.12073487355488 |  erot = 2.03553028991747 | epot = -20.919035946492 | etot = -16.7627707830197
+204000  ekin = 2.11829086582788 |  erot = 1.89731962488617 | epot = -20.9376264283538 | etot = -16.9220159376397
+205000  ekin = 1.30964171332167 |  erot = 2.12770406224885 | epot = -20.9991335630718 | etot = -17.5617877875013
+206000  ekin = 1.39940057572522 |  erot = 2.24496791209126 | epot = -20.963919219062 | etot = -17.3195507312455
+207000  ekin = 1.8871608804017 |  erot = 1.79849326266382 | epot = -21.0552898160204 | etot = -17.3696356729549
+208000  ekin = 1.81558541079753 |  erot = 3.24210836817276 | epot = -21.3060144768834 | etot = -16.2483206979131
+209000  ekin = 2.79588064252181 |  erot = 2.3467149173832 | epot = -21.4301997554495 | etot = -16.2876041955445
+210000  ekin = 3.17544887511567 |  erot = 3.12704516116654 | epot = -21.5100449360932 | etot = -15.2075508998109
+211000  ekin = 2.47442327377226 |  erot = 2.0990867711376 | epot = -21.6455723047062 | etot = -17.0720622597963
+212000  ekin = 2.36672302145397 |  erot = 1.93445871446419 | epot = -21.7283038297487 | etot = -17.4271220938306
+213000  ekin = 1.91045426241161 |  erot = 2.52535628540462 | epot = -21.8158508544504 | etot = -17.3800403066341
+214000  ekin = 1.99794025866061 |  erot = 2.49896939492127 | epot = -21.8606548137084 | etot = -17.3637451601266
+215000  ekin = 1.97741561009525 |  erot = 3.17667494473254 | epot = -21.8701701582032 | etot = -16.7160796033754
+216000  ekin = 1.88829990821377 |  erot = 1.87402623825167 | epot = -21.8343889393413 | etot = -18.0720627928759
+217000  ekin = 2.10000293878932 |  erot = 1.95052404495887 | epot = -21.8965404786646 | etot = -17.8460134949164
+218000  ekin = 2.34753598782339 |  erot = 1.69695019504401 | epot = -21.8560027679962 | etot = -17.8115165851288
+219000  ekin = 2.497223564463 |  erot = 2.20999914485705 | epot = -21.8797649478059 | etot = -17.1725422384859
+220000  ekin = 1.75274593087921 |  erot = 3.03992746556406 | epot = -21.8491595252171 | etot = -17.0564861287739
+221000  ekin = 1.78874686645809 |  erot = 2.79359542964647 | epot = -21.869798634642 | etot = -17.2874563385375
+222000  ekin = 2.63608430516661 |  erot = 2.86817933637385 | epot = -21.8351218383832 | etot = -16.3308581968427
+223000  ekin = 3.02706758581511 |  erot = 1.93888641555348 | epot = -21.8582453001765 | etot = -16.8922912988079
+224000  ekin = 2.71704451339112 |  erot = 2.42079327531441 | epot = -21.8188420875657 | etot = -16.6810042988601
+225000  ekin = 2.04245190508395 |  erot = 3.38216222891907 | epot = -21.8232190868647 | etot = -16.3986049528616
+226000  ekin = 2.37968015829255 |  erot = 2.38384696857065 | epot = -21.8913549487127 | etot = -17.1278278218495
+227000  ekin = 2.73883397024414 |  erot = 2.62491632372019 | epot = -21.9496900700867 | etot = -16.5859397761223
+228000  ekin = 2.06833362780412 |  erot = 2.25049628751225 | epot = -21.9946760345141 | etot = -17.6758461191977
+229000  ekin = 1.78618617304217 |  erot = 1.80509591500329 | epot = -22.0671964085329 | etot = -18.4759143204874
+230000  ekin = 2.76967283780387 |  erot = 2.22492545317995 | epot = -22.0913590121729 | etot = -17.0967607211891
+231000  ekin = 3.15653922952316 |  erot = 2.77099247609325 | epot = -22.0635255129442 | etot = -16.1359938073278
+232000  ekin = 1.86633326635991 |  erot = 1.70672288688982 | epot = -22.0959715052869 | etot = -18.5229153520371
+233000  ekin = 1.75856846080021 |  erot = 1.55694263125625 | epot = -22.0729289884755 | etot = -18.7574178964191
+234000  ekin = 2.32322575892498 |  erot = 2.05793864740336 | epot = -21.9849429433607 | etot = -17.6037785370324
+235000  ekin = 1.95327191686568 |  erot = 2.52519338885861 | epot = -21.9357201856672 | etot = -17.4572548799429
+236000  ekin = 2.25952484966859 |  erot = 1.90005304846995 | epot = -21.9422471368741 | etot = -17.7826692387355
+237000  ekin = 2.49082301609303 |  erot = 2.65327564887437 | epot = -22.0049130762794 | etot = -16.860814411312
+238000  ekin = 2.21076048871751 |  erot = 2.74154862479023 | epot = -22.0553236426831 | etot = -17.1030145291754
+239000  ekin = 2.71464884454142 |  erot = 2.48739530580561 | epot = -22.0661894571024 | etot = -16.8641453067554
+240000  ekin = 3.08961933821573 |  erot = 2.17857064931927 | epot = -21.9596599475175 | etot = -16.6914699599825
+241000  ekin = 3.04172562407922 |  erot = 2.64442433974962 | epot = -21.872950064824 | etot = -16.1868001009951
+242000  ekin = 2.21355627539455 |  erot = 2.33429157450905 | epot = -21.7850463200938 | etot = -17.2371984701902
+243000  ekin = 1.52065138183895 |  erot = 2.81375224845254 | epot = -21.724672004357 | etot = -17.3902683740655
+244000  ekin = 1.90352576583831 |  erot = 2.43821138840079 | epot = -21.6320468184555 | etot = -17.2903096642164
+245000  ekin = 1.96342069667742 |  erot = 2.61760141174562 | epot = -21.509789944958 | etot = -16.928767836535
+246000  ekin = 2.05478829283868 |  erot = 2.42643933263093 | epot = -21.4781109635143 | etot = -16.9968833380447
+247000  ekin = 1.54618395739204 |  erot = 2.28537401295509 | epot = -21.4411828355572 | etot = -17.6096248652101
+248000  ekin = 1.83924983769609 |  erot = 2.55904554412921 | epot = -21.4587985205918 | etot = -17.0605031387665
+249000  ekin = 1.78703007063825 |  erot = 2.03411349475431 | epot = -21.516607560139 | etot = -17.6954639947464
+250000  ekin = 1.69317901626952 |  erot = 3.382620023581 | epot = -21.5380480709889 | etot = -16.4622490311384
+251000  ekin = 2.13799462687096 |  erot = 3.25868442484789 | epot = -21.5254595658408 | etot = -16.1287805141219
+252000  ekin = 2.04357045453396 |  erot = 2.53079336098227 | epot = -21.5456931883614 | etot = -16.9713293728452
+253000  ekin = 1.63287738205387 |  erot = 3.20992823373492 | epot = -21.5622010587548 | etot = -16.719395442966
+254000  ekin = 2.31269246359595 |  erot = 3.10766702207071 | epot = -21.5505863172024 | etot = -16.1302268315358
+255000  ekin = 2.50767926641465 |  erot = 2.76631276495167 | epot = -21.5288449153183 | etot = -16.254852883952
+256000  ekin = 1.97163698305487 |  erot = 2.61682132599931 | epot = -21.5273539828767 | etot = -16.9388956738225
+257000  ekin = 2.21091422886157 |  erot = 3.2624387389365 | epot = -21.5385504601779 | etot = -16.0651974923798
+258000  ekin = 2.0351730783025 |  erot = 1.84693461512361 | epot = -21.6544556001779 | etot = -17.7723479067518
+259000  ekin = 2.85718947138204 |  erot = 2.78701165242275 | epot = -21.7587237542941 | etot = -16.1145226304893
+260000  ekin = 2.90387286634678 |  erot = 2.18817434737477 | epot = -21.8080383126913 | etot = -16.7159910989698
+261000  ekin = 2.76190440948559 |  erot = 2.33968169215532 | epot = -21.8592909726424 | etot = -16.7577048710015
+262000  ekin = 3.50919242681178 |  erot = 1.76925994550144 | epot = -21.8779228441577 | etot = -16.5994704718445
+263000  ekin = 3.07696270254058 |  erot = 2.41477320555763 | epot = -21.8078566004281 | etot = -16.3161206923299
+264000  ekin = 2.26633389925754 |  erot = 2.04161743361595 | epot = -21.8372928128571 | etot = -17.5293414799836
+265000  ekin = 1.95747124461577 |  erot = 2.5081300879884 | epot = -21.8490876266416 | etot = -17.3834862940375
+266000  ekin = 2.34517905801099 |  erot = 3.31486209922478 | epot = -21.8287737874741 | etot = -16.1687326302383
+267000  ekin = 1.74030193361906 |  erot = 2.23366459528059 | epot = -21.699850097441 | etot = -17.7258835685413
+268000  ekin = 2.04858677018814 |  erot = 3.28744422098426 | epot = -21.6459408923623 | etot = -16.3099099011899
+269000  ekin = 1.93146929709294 |  erot = 2.79280735598121 | epot = -21.549773802712 | etot = -16.8254971496378
+270000  ekin = 2.19788894271016 |  erot = 2.64563279687103 | epot = -21.4165389672397 | etot = -16.5730172276585
+271000  ekin = 2.21923220579694 |  erot = 3.10768708967444 | epot = -21.2197121954353 | etot = -15.8927928999639
+272000  ekin = 2.54992061853163 |  erot = 2.29721880581853 | epot = -21.0816515756819 | etot = -16.2345121513317
+273000  ekin = 1.914618407838 |  erot = 2.01420401968473 | epot = -21.0503637141725 | etot = -17.1215412866498
+274000  ekin = 1.89671513770876 |  erot = 2.24334386161735 | epot = -21.0967103438301 | etot = -16.9566513445039
+275000  ekin = 1.78930707116537 |  erot = 3.09754687865994 | epot = -21.1385700371941 | etot = -16.2517160873688
+276000  ekin = 3.37110328153971 |  erot = 2.41957324257529 | epot = -21.0908388312033 | etot = -15.3001623070883
+277000  ekin = 2.38921825148496 |  erot = 1.50604988822737 | epot = -21.034620883997 | etot = -17.1393527442847
+278000  ekin = 2.51997301930638 |  erot = 2.14026171776896 | epot = -21.0117379332914 | etot = -16.351503196216
+279000  ekin = 1.88315206280857 |  erot = 2.37342905263994 | epot = -20.9993757709145 | etot = -16.742794655466
+280000  ekin = 2.33534713190787 |  erot = 3.58626468287222 | epot = -20.8573252930133 | etot = -14.9357134782332
+281000  ekin = 1.75252641954511 |  erot = 1.7907930540809 | epot = -20.9036528826792 | etot = -17.3603334090531
+282000  ekin = 2.26373977259215 |  erot = 3.04032073608633 | epot = -20.8497513702237 | etot = -15.5456908615452
+283000  ekin = 2.1783387139443 |  erot = 2.20833158301333 | epot = -20.8002776734785 | etot = -16.4136073765209
+284000  ekin = 1.9148667268656 |  erot = 2.21521993135969 | epot = -20.8277491648056 | etot = -16.6976625065804
+285000  ekin = 3.15634443167765 |  erot = 1.80033231604849 | epot = -21.0046435881196 | etot = -16.0479668403934
+286000  ekin = 3.84877574957331 |  erot = 1.82969969667577 | epot = -21.1628555811447 | etot = -15.4843801348956
+287000  ekin = 3.60615742824732 |  erot = 2.91608688151215 | epot = -21.2126952882302 | etot = -14.6904509784708
+288000  ekin = 3.19613259393802 |  erot = 1.67736393077137 | epot = -21.1713552834963 | etot = -16.297858758787
+289000  ekin = 2.45584885114799 |  erot = 2.77781979747336 | epot = -21.1669115721543 | etot = -15.9332429235329
+290000  ekin = 2.74570408981357 |  erot = 2.40443247852242 | epot = -21.1874427766533 | etot = -16.0373062083173
+291000  ekin = 2.10295274468233 |  erot = 2.37092484671539 | epot = -21.2419107014544 | etot = -16.7680331100567
+292000  ekin = 2.36118713930732 |  erot = 2.05558127949017 | epot = -21.3137361602548 | etot = -16.8969677414573
+293000  ekin = 2.2786196308825 |  erot = 2.35874555054765 | epot = -21.4302415460533 | etot = -16.7928763646231
+294000  ekin = 2.93315982813019 |  erot = 2.90313008187785 | epot = -21.5210917917479 | etot = -15.6848018817399
+295000  ekin = 2.66360761710434 |  erot = 2.28100565751945 | epot = -21.6885021477336 | etot = -16.7438888731098
+296000  ekin = 2.18767827164471 |  erot = 2.90589885547353 | epot = -21.7355037190159 | etot = -16.6419265918977
+297000  ekin = 2.15987738107365 |  erot = 3.29819575592636 | epot = -21.7177655658756 | etot = -16.2596924288756
+298000  ekin = 2.92956976611296 |  erot = 2.36377210613469 | epot = -21.6748271071566 | etot = -16.3814852349089
+299000  ekin = 3.19167138064488 |  erot = 2.23480811780853 | epot = -21.8042612344918 | etot = -16.3777817360384
+300000  ekin = 3.3133572846982 |  erot = 1.38932157247169 | epot = -21.8799906137235 | etot = -17.1773117565536
+301000  ekin = 2.39061971962408 |  erot = 3.30110260608963 | epot = -21.8919200817915 | etot = -16.2001977560778
+302000  ekin = 2.954460706029 |  erot = 3.2304815881765 | epot = -21.8557645140423 | etot = -15.6708222198368
+303000  ekin = 2.44700205353933 |  erot = 2.60676303242282 | epot = -21.8414046718167 | etot = -16.7876395858546
+304000  ekin = 2.23578509140697 |  erot = 2.68770420047938 | epot = -21.7680601199659 | etot = -16.8445708280796
+305000  ekin = 2.35505207220215 |  erot = 2.3823003115585 | epot = -21.7344089784493 | etot = -16.9970565946887
+306000  ekin = 1.91790567526689 |  erot = 2.90107494003232 | epot = -21.7170004822351 | etot = -16.8980198669359
+307000  ekin = 2.48241777758708 |  erot = 2.0836708009946 | epot = -21.6510481218459 | etot = -17.0849595432642
+308000  ekin = 2.77531620706104 |  erot = 2.63103510715158 | epot = -21.6349123878086 | etot = -16.2285610735959
+309000  ekin = 2.30440955942791 |  erot = 2.1249829765834 | epot = -21.5927938975113 | etot = -17.1634013615
+310000  ekin = 2.50879527040005 |  erot = 3.21338829421535 | epot = -21.6043932917725 | etot = -15.8822097271571
+311000  ekin = 2.31939145866558 |  erot = 3.03649241514151 | epot = -21.6247503351754 | etot = -16.2688664613683
+312000  ekin = 1.78383134659847 |  erot = 3.26262247889992 | epot = -21.4948144284683 | etot = -16.4483606029699
+313000  ekin = 1.6465994694839 |  erot = 2.08133087588833 | epot = -21.4920309735611 | etot = -17.7641006281889
+314000  ekin = 2.2552391830868 |  erot = 2.55077633299239 | epot = -21.5103692936944 | etot = -16.7043537776152
+315000  ekin = 2.5352734391515 |  erot = 2.13089997124613 | epot = -21.5923709217299 | etot = -16.9261975113323
+316000  ekin = 1.99944427781285 |  erot = 1.80072924409704 | epot = -21.6039893771529 | etot = -17.803815855243
+317000  ekin = 2.11848744585804 |  erot = 2.01459693810075 | epot = -21.5948976630665 | etot = -17.4618132791077
+318000  ekin = 2.29013024301854 |  erot = 1.92405818620914 | epot = -21.5643695946921 | etot = -17.3501811654644
+319000  ekin = 1.97314693278018 |  erot = 1.67996578959134 | epot = -21.4554808400841 | etot = -17.8023681177126
+320000  ekin = 2.45681719546631 |  erot = 3.07835144499744 | epot = -21.3924125538101 | etot = -15.8572439133463
+321000  ekin = 1.85729238455498 |  erot = 2.67083565671245 | epot = -21.433818829251 | etot = -16.9056907879836
+322000  ekin = 1.96132292396412 |  erot = 3.36792274118279 | epot = -21.3663490830085 | etot = -16.0371034178616
+323000  ekin = 1.94437285233567 |  erot = 2.09558156605687 | epot = -21.4151250968679 | etot = -17.3751706784754
+324000  ekin = 2.229181524904 |  erot = 2.4674418745061 | epot = -21.532385908563 | etot = -16.8357625091529
+325000  ekin = 2.74582842770392 |  erot = 2.36717454305098 | epot = -21.6443544237971 | etot = -16.5313514530422
+326000  ekin = 1.91124551133375 |  erot = 1.93084217743114 | epot = -21.7077957426602 | etot = -17.8657080538953
+327000  ekin = 3.05627483509655 |  erot = 1.67325209460963 | epot = -21.7948818019128 | etot = -17.0653548722066
+328000  ekin = 2.73933273476856 |  erot = 1.92380912803777 | epot = -21.8364014823586 | etot = -17.1732596195523
+329000  ekin = 2.95907896099514 |  erot = 3.15654168356681 | epot = -21.898199971646 | etot = -15.7825793270841
+330000  ekin = 2.90795110595274 |  erot = 2.01765890034968 | epot = -21.9037795505258 | etot = -16.9781695442234
+331000  ekin = 2.27446048340228 |  erot = 2.03754878634056 | epot = -21.8760842049291 | etot = -17.5640749351863
+332000  ekin = 2.43262938612094 |  erot = 3.19219171897213 | epot = -21.9305186945662 | etot = -16.3056975894732
+333000  ekin = 2.47357651298171 |  erot = 2.70061045814697 | epot = -22.0416691323271 | etot = -16.8674821611985
+334000  ekin = 2.38171387374892 |  erot = 3.00424927873366 | epot = -22.0746318522988 | etot = -16.6886686998162
+335000  ekin = 2.10465470910016 |  erot = 3.57382014016833 | epot = -22.1175420615632 | etot = -16.4390672122947
+336000  ekin = 2.61374577374183 |  erot = 2.13386927281299 | epot = -22.08988251196 | etot = -17.3422674654052
+337000  ekin = 2.72124526751511 |  erot = 2.74800480481403 | epot = -22.0768537131621 | etot = -16.607603640833
+338000  ekin = 1.83524121485421 |  erot = 2.24338894827196 | epot = -22.1591955034455 | etot = -18.0805653403194
+339000  ekin = 1.54928432997334 |  erot = 2.49812246084905 | epot = -22.202239883467 | etot = -18.1548330926446
+340000  ekin = 1.44405714940632 |  erot = 4.0451327092417 | epot = -22.1149458734013 | etot = -16.6257560147533
+341000  ekin = 1.67447392575555 |  erot = 2.77749751745982 | epot = -22.0760831546714 | etot = -17.624111711456
+342000  ekin = 1.9825676117275 |  erot = 2.71655566521084 | epot = -22.1563522566984 | etot = -17.45722897976
+343000  ekin = 2.68213676683887 |  erot = 3.16686462846914 | epot = -22.2498477633288 | etot = -16.4008463680208
+344000  ekin = 1.77905771753907 |  erot = 2.19153667254074 | epot = -22.2907212723871 | etot = -18.3201268823073
+345000  ekin = 1.5460499615042 |  erot = 1.85960255696712 | epot = -22.3447003428977 | etot = -18.9390478244264
+346000  ekin = 1.71554664484034 |  erot = 1.79880968736714 | epot = -22.3117022609055 | etot = -18.797345928698
+347000  ekin = 1.38672912049481 |  erot = 2.61484473767931 | epot = -22.332503239512 | etot = -18.3309293813379
+348000  ekin = 2.15015924850684 |  erot = 2.86300326453563 | epot = -22.3337312775957 | etot = -17.3205687645532
+349000  ekin = 1.83066085453602 |  erot = 1.9844132649487 | epot = -22.3967822584585 | etot = -18.5817081389738
+350000  ekin = 1.83318738252649 |  erot = 2.56907029661254 | epot = -22.4577827539416 | etot = -18.0555250748026
+351000  ekin = 1.72790505260219 |  erot = 2.87456274671834 | epot = -22.5159555107051 | etot = -17.9134877113846
+352000  ekin = 2.80786740016944 |  erot = 2.08750448125769 | epot = -22.6549834386892 | etot = -17.7596115572621
+353000  ekin = 3.5492801472091 |  erot = 1.42584537334883 | epot = -22.6849212734238 | etot = -17.7097957528659
+354000  ekin = 3.49129244374804 |  erot = 2.25156548638802 | epot = -22.604182620693 | etot = -16.861324690557
+355000  ekin = 2.06248783371663 |  erot = 2.92733565233054 | epot = -22.5494488364627 | etot = -17.5596253504155
+356000  ekin = 2.13415426306312 |  erot = 3.32668319049641 | epot = -22.6122425286523 | etot = -17.1514050750927
+357000  ekin = 2.75897049849731 |  erot = 2.51843165594436 | epot = -22.6042888591885 | etot = -17.3268867047468
+358000  ekin = 2.51778220496547 |  erot = 2.28374144764325 | epot = -22.5654155469984 | etot = -17.7638918943897
+359000  ekin = 3.2037278512604 |  erot = 2.5552016027623 | epot = -22.6749569097326 | etot = -16.91602745571
+360000  ekin = 2.52669169359923 |  erot = 1.97563796824025 | epot = -22.7314557612254 | etot = -18.229126099386
+361000  ekin = 2.60424632123629 |  erot = 2.51068088850826 | epot = -22.7715023743751 | etot = -17.6565751646306
+362000  ekin = 2.43350156723209 |  erot = 3.84566788758402 | epot = -22.7352151098034 | etot = -16.4560456549873
+363000  ekin = 2.91069717970492 |  erot = 1.99710098714122 | epot = -22.6302259934474 | etot = -17.7224278266013
+364000  ekin = 2.2553832868325 |  erot = 1.87832387363455 | epot = -22.5083625296191 | etot = -18.374655369152
+365000  ekin = 2.04575884197224 |  erot = 2.797742068412 | epot = -22.332262738426 | etot = -17.4887618280417
+366000  ekin = 2.26894187965217 |  erot = 1.94379382552235 | epot = -22.2788727984906 | etot = -18.0661370933161
+367000  ekin = 2.82509630766737 |  erot = 2.50361468767084 | epot = -22.3209381619452 | etot = -16.992227166607
+368000  ekin = 2.81542036602322 |  erot = 2.18733627644489 | epot = -22.4297259451244 | etot = -17.4269693026563
+369000  ekin = 2.30426035796382 |  erot = 2.85653411706989 | epot = -22.4923286665588 | etot = -17.3315341915251
+370000  ekin = 2.67871033327547 |  erot = 2.11464921695177 | epot = -22.578069860797 | etot = -17.7847103105697
+371000  ekin = 2.19281044135007 |  erot = 3.60165960664287 | epot = -22.6424730832337 | etot = -16.8480030352407
+372000  ekin = 1.77481259468411 |  erot = 3.406547444381 | epot = -22.7147683829008 | etot = -17.5334083438357
+373000  ekin = 2.15551547517191 |  erot = 2.7877825236183 | epot = -22.7559497214321 | etot = -17.8126517226419
+374000  ekin = 2.71938368055486 |  erot = 3.58127823243842 | epot = -22.9084433694729 | etot = -16.6077814564796
+375000  ekin = 2.42759321485976 |  erot = 2.9742127178716 | epot = -22.9740378563778 | etot = -17.5722319236464
+376000  ekin = 3.39126830110572 |  erot = 3.24733797625004 | epot = -22.9874015798135 | etot = -16.3487953024578
+377000  ekin = 3.20966733323472 |  erot = 2.65934060364476 | epot = -22.9452111216365 | etot = -17.076203184757
+378000  ekin = 1.56095946168131 |  erot = 2.66159033944991 | epot = -22.9575870308253 | etot = -18.7350372296941
+379000  ekin = 1.9498568748538 |  erot = 2.54085216255828 | epot = -22.9834751642939 | etot = -18.4927661268818
+380000  ekin = 2.65820438237073 |  erot = 2.88045867212573 | epot = -22.9984703542083 | etot = -17.4598072997118
+381000  ekin = 2.97084599252829 |  erot = 2.18892549461574 | epot = -23.0341895570111 | etot = -17.8744180698671
+382000  ekin = 2.61355176942653 |  erot = 2.02938704043227 | epot = -23.00841197151 | etot = -18.3654731616512
+383000  ekin = 2.03830671072154 |  erot = 2.50516194855525 | epot = -23.0393965606452 | etot = -18.4959279013684
+384000  ekin = 2.1060608733416 |  erot = 2.2184025045895 | epot = -23.0602182522593 | etot = -18.7357548743282
+385000  ekin = 1.89114918519107 |  erot = 1.63701051320103 | epot = -23.0834434146806 | etot = -19.5552837162885
+386000  ekin = 1.55124380123707 |  erot = 1.36147797265396 | epot = -23.1300518396949 | etot = -20.2173300658039
+387000  ekin = 2.19627825752355 |  erot = 1.75751396098972 | epot = -23.1280875332419 | etot = -19.1742953147287
+388000  ekin = 1.96387084539616 |  erot = 1.95852585326804 | epot = -23.0327752892415 | etot = -19.1103785905773
+389000  ekin = 2.50801560941705 |  erot = 2.32519825784836 | epot = -23.0011464671235 | etot = -18.1679325998581
+390000  ekin = 2.03596866068489 |  erot = 1.88295618907177 | epot = -22.8810338311575 | etot = -18.9621089814009
+391000  ekin = 1.8098591016452 |  erot = 2.39622167162874 | epot = -22.81955664632 | etot = -18.613475873046
+392000  ekin = 2.17725370142733 |  erot = 2.87094426544089 | epot = -22.7839731045438 | etot = -17.7357751376756
+393000  ekin = 2.14224634181997 |  erot = 3.17242974303658 | epot = -22.8435025538357 | etot = -17.5288264689792
+394000  ekin = 1.97769550804367 |  erot = 2.16375300420729 | epot = -22.8342667825711 | etot = -18.6928182703201
+395000  ekin = 2.03687268736298 |  erot = 2.49567469731651 | epot = -22.8892034986303 | etot = -18.3566561139508
+396000  ekin = 2.16189109047463 |  erot = 1.95308746486161 | epot = -22.9781386034885 | etot = -18.8631600481523
+397000  ekin = 2.41744222422408 |  erot = 1.65310699287476 | epot = -23.0900453292844 | etot = -19.0194961121856
+398000  ekin = 3.58905654436294 |  erot = 2.51930256503331 | epot = -23.2070733343384 | etot = -17.0987142249422
+399000  ekin = 2.65051654249497 |  erot = 1.78138450529865 | epot = -23.3040478764215 | etot = -18.8721468286279
+400000  ekin = 2.49402752614129 |  erot = 2.10290777432183 | epot = -23.3608759462318 | etot = -18.7639406457687
+401000  ekin = 2.04176177605462 |  erot = 2.154995213856 | epot = -23.4039603394011 | etot = -19.2072033494905
+402000  ekin = 2.44505875861459 |  erot = 2.11318097973378 | epot = -23.3975262709888 | etot = -18.8392865326404
+403000  ekin = 2.54858079745147 |  erot = 2.81138206601919 | epot = -23.476064698677 | etot = -18.1161018352063
+404000  ekin = 2.21063952462117 |  erot = 2.64710865829565 | epot = -23.574696037266 | etot = -18.7169478543492
+405000  ekin = 2.47328118101332 |  erot = 2.40933750599425 | epot = -23.5927917139469 | etot = -18.7101730269393
+406000  ekin = 2.24891173527799 |  erot = 2.23777884116047 | epot = -23.6086191890417 | etot = -19.1219286126032
+407000  ekin = 2.0107940045037 |  erot = 2.78642832526904 | epot = -23.5246032469978 | etot = -18.727380917225
+408000  ekin = 2.59464051790823 |  erot = 2.59123578102097 | epot = -23.4198302602656 | etot = -18.2339539613364
+409000  ekin = 2.37170880608734 |  erot = 2.26136902851213 | epot = -23.317258193724 | etot = -18.6841803591245
+410000  ekin = 1.99754661347185 |  erot = 1.95523998485755 | epot = -23.2950402043273 | etot = -19.3422536059979
+411000  ekin = 1.8693657058423 |  erot = 2.63899492681176 | epot = -23.2490367633041 | etot = -18.74067613065
+412000  ekin = 1.98214047746227 |  erot = 2.68315820775202 | epot = -23.1987357483281 | etot = -18.5334370631139
+413000  ekin = 2.39078873487373 |  erot = 2.65589562872907 | epot = -23.1435198518627 | etot = -18.0968354882599
+414000  ekin = 2.40821090859775 |  erot = 1.75574324408225 | epot = -23.0725048141377 | etot = -18.9085506614577
+415000  ekin = 2.74601981183015 |  erot = 2.43675176686816 | epot = -23.1211711904486 | etot = -17.9383996117503
+416000  ekin = 2.08828454200993 |  erot = 2.76783506526218 | epot = -23.1383119239965 | etot = -18.2821923167244
+417000  ekin = 2.01455344430628 |  erot = 1.95306265456051 | epot = -23.1433633505287 | etot = -19.1757472516619
+418000  ekin = 2.42716528853985 |  erot = 2.57642821145486 | epot = -23.127531797131 | etot = -18.1239382971363
+419000  ekin = 3.04095103685797 |  erot = 2.58427576972734 | epot = -23.0602279332617 | etot = -17.4350011266764
+420000  ekin = 2.6360746280152 |  erot = 2.44478111019393 | epot = -22.982092315172 | etot = -17.9012365769629
+421000  ekin = 2.53019765722915 |  erot = 1.78389585255477 | epot = -22.9707435541329 | etot = -18.6566500443489
+422000  ekin = 2.72457425772367 |  erot = 1.67768634886349 | epot = -22.9542997027495 | etot = -18.5520390961623
+423000  ekin = 2.11402997037893 |  erot = 2.55034580375608 | epot = -22.8263851956497 | etot = -18.1620094215147
+424000  ekin = 1.8895880210325 |  erot = 2.31332431343561 | epot = -22.772666888172 | etot = -18.5697545537039
+425000  ekin = 2.3595116370971 |  erot = 1.95762380637298 | epot = -22.7752082759346 | etot = -18.4580728324645
+426000  ekin = 2.23706657164627 |  erot = 2.60016134755148 | epot = -22.7844114251539 | etot = -17.9471835059562
+427000  ekin = 1.88801598248841 |  erot = 2.12415782350886 | epot = -22.9416586386639 | etot = -18.9294848326666
+428000  ekin = 1.92849031333042 |  erot = 2.44097902588716 | epot = -23.0611368174399 | etot = -18.6916674782223
+429000  ekin = 1.70536802258415 |  erot = 2.14916257389792 | epot = -23.0556586745393 | etot = -19.2011280780572
+430000  ekin = 2.30226095973205 |  erot = 2.14689932813604 | epot = -23.0606502516208 | etot = -18.6114899637527
+431000  ekin = 2.45988288454318 |  erot = 2.42278380298657 | epot = -23.0729777223881 | etot = -18.1903110348583
+432000  ekin = 2.80869332724974 |  erot = 2.19954129490925 | epot = -23.0939746542044 | etot = -18.0857400320454
+433000  ekin = 2.21130556188282 |  erot = 1.62882156110628 | epot = -23.1534080352157 | etot = -19.3132809122266
+434000  ekin = 2.60574953870752 |  erot = 2.36088790768803 | epot = -23.1901717047879 | etot = -18.2235342583923
+435000  ekin = 2.30377529593091 |  erot = 2.53917715731259 | epot = -23.1716983948432 | etot = -18.3287459415997
+436000  ekin = 2.42707603554825 |  erot = 2.75234181061924 | epot = -23.2197996577197 | etot = -18.0403818115522
+437000  ekin = 1.65090540276074 |  erot = 3.25345231298367 | epot = -23.2216366145388 | etot = -18.3172788987944
+438000  ekin = 1.56145302974407 |  erot = 2.60950810563796 | epot = -23.1303770792278 | etot = -18.9594159438458
+439000  ekin = 2.30955439722234 |  erot = 1.94011743371103 | epot = -23.1353170794497 | etot = -18.8856452485163
+440000  ekin = 2.53037674867674 |  erot = 3.0652704286103 | epot = -23.196858945292 | etot = -17.601211768005
+441000  ekin = 2.80107707952534 |  erot = 2.53664155736544 | epot = -23.1712373428919 | etot = -17.8335187060011
+442000  ekin = 2.92536323090713 |  erot = 2.88384500930017 | epot = -23.1123001627208 | etot = -17.3030919225135
+443000  ekin = 1.96543935969482 |  erot = 1.753449631552 | epot = -23.0380529084377 | etot = -19.3191639171909
+444000  ekin = 2.00309477401363 |  erot = 2.23897509587739 | epot = -22.9472103119533 | etot = -18.7051404420623
+445000  ekin = 2.20302071819722 |  erot = 2.06928381371828 | epot = -22.7775434364172 | etot = -18.5052389045017
+446000  ekin = 2.43487889302299 |  erot = 2.37751556007798 | epot = -22.6838190597697 | etot = -17.8714246066687
+447000  ekin = 2.2620819636031 |  erot = 2.41400188145197 | epot = -22.7082516636546 | etot = -18.0321678185995
+448000  ekin = 2.16184472791984 |  erot = 1.93539407204278 | epot = -22.8144859493263 | etot = -18.7172471493637
+449000  ekin = 2.21107967973114 |  erot = 2.34659682978741 | epot = -22.9059503054159 | etot = -18.3482737958974
+450000  ekin = 2.74677740004439 |  erot = 1.97222921372039 | epot = -22.860755926716 | etot = -18.1417493129513
+451000  ekin = 2.2050889378155 |  erot = 2.13042736119389 | epot = -22.8862608894796 | etot = -18.5507445904702
+452000  ekin = 2.52760608607095 |  erot = 2.34006815636601 | epot = -22.9138111972133 | etot = -18.0461369547763
+453000  ekin = 2.23448825172916 |  erot = 1.77834418215733 | epot = -22.8879238301791 | etot = -18.8750913962926
+454000  ekin = 2.4343851915949 |  erot = 2.59700848533281 | epot = -22.8184361849036 | etot = -17.7870425079759
+455000  ekin = 2.04195793930991 |  erot = 2.79639043747681 | epot = -22.6032980500354 | etot = -17.7649496732487
+456000  ekin = 2.00799933710202 |  erot = 2.53653815407518 | epot = -22.4355596266522 | etot = -17.891022135475
+457000  ekin = 2.60426208759883 |  erot = 2.46609612876191 | epot = -22.3409120082078 | etot = -17.270553791847
+458000  ekin = 2.01368468059037 |  erot = 1.9961381624531 | epot = -22.2549400327205 | etot = -18.2451171896771
+459000  ekin = 1.73688781588865 |  erot = 2.48572034306896 | epot = -22.2282088298767 | etot = -18.0056006709191
+460000  ekin = 1.91682575775988 |  erot = 2.08308677023944 | epot = -22.2211874714416 | etot = -18.2212749434423
+461000  ekin = 1.54933673126938 |  erot = 1.29454502815255 | epot = -22.1945151049368 | etot = -19.3506333455148
+462000  ekin = 2.44160489340629 |  erot = 1.34721473707676 | epot = -22.284671307697 | etot = -18.495851677214
+463000  ekin = 2.63165365707667 |  erot = 2.08143760128039 | epot = -22.4004513395625 | etot = -17.6873600812055
+464000  ekin = 2.67929276186416 |  erot = 3.72563793061087 | epot = -22.5200042545289 | etot = -16.1150735620538
+465000  ekin = 1.94880111369479 |  erot = 2.23148844819348 | epot = -22.685554296329 | etot = -18.5052647344407
+466000  ekin = 2.13853049638891 |  erot = 2.95056624305957 | epot = -22.7822881705531 | etot = -17.6931914311046
+467000  ekin = 2.46452767169615 |  erot = 2.1077848077008 | epot = -22.9485753844866 | etot = -18.3762629050896
+468000  ekin = 1.98589158006998 |  erot = 1.62816092182055 | epot = -23.0180008829524 | etot = -19.4039483810618
+469000  ekin = 2.498810820967 |  erot = 2.6361546272592 | epot = -23.0547833968841 | etot = -17.9198179486579
+470000  ekin = 2.91491361681313 |  erot = 3.19115611298998 | epot = -23.0448741101699 | etot = -16.9388043803668
+471000  ekin = 2.37554627514204 |  erot = 1.71739792236247 | epot = -22.9932329645513 | etot = -18.9002887670468
+472000  ekin = 2.18486807923518 |  erot = 2.00687069908099 | epot = -22.9563182572702 | etot = -18.764579478954
+473000  ekin = 2.36185345820899 |  erot = 2.86259041401023 | epot = -22.9161024426125 | etot = -17.6916585703933
+474000  ekin = 2.17077693495272 |  erot = 2.59376596740919 | epot = -22.7894018760352 | etot = -18.0248589736733
+475000  ekin = 2.37844153079293 |  erot = 2.01112751381907 | epot = -22.6793191497969 | etot = -18.2897501051849
+476000  ekin = 2.0876367643964 |  erot = 2.59647624455221 | epot = -22.6700039875052 | etot = -17.9858909785566
+477000  ekin = 2.52249432714936 |  erot = 3.55251934739867 | epot = -22.6424099194916 | etot = -16.5673962449436
+478000  ekin = 2.40424947791157 |  erot = 2.7323911725861 | epot = -22.544776325228 | etot = -17.4081356747303
+479000  ekin = 1.27637524434413 |  erot = 2.99749792697945 | epot = -22.4994949498981 | etot = -18.2256217785745
+480000  ekin = 1.81374950293817 |  erot = 2.14389317135939 | epot = -22.4678405170784 | etot = -18.5101978427809
+481000  ekin = 2.39496774186199 |  erot = 3.18299441824521 | epot = -22.4930736763177 | etot = -16.9151115162105
+482000  ekin = 3.21051763720184 |  erot = 2.40962326270833 | epot = -22.4479376181304 | etot = -16.8277967182202
+483000  ekin = 3.06081116762377 |  erot = 2.49856996934407 | epot = -22.4288948733283 | etot = -16.8695137363604
+484000  ekin = 2.7452293328759 |  erot = 2.53012629993099 | epot = -22.483756332919 | etot = -17.2084007001121
+485000  ekin = 3.33103095180521 |  erot = 2.42091818181918 | epot = -22.4922555047182 | etot = -16.7403063710938
+486000  ekin = 1.99323479363108 |  erot = 1.76127718142275 | epot = -22.5432098594131 | etot = -18.7886978843593
+487000  ekin = 2.64825718911654 |  erot = 2.50204426232017 | epot = -22.6407366935241 | etot = -17.4904352420874
+488000  ekin = 1.76385891719471 |  erot = 2.64266555173498 | epot = -22.6990728058786 | etot = -18.2925483369489
+489000  ekin = 2.10357630534276 |  erot = 2.95613916443127 | epot = -22.7877124402073 | etot = -17.7279969704332
+490000  ekin = 2.33515649128314 |  erot = 2.32995416999058 | epot = -22.7920703811403 | etot = -18.1269597198666
+491000  ekin = 2.48752587426647 |  erot = 2.58310949760555 | epot = -22.7834811495388 | etot = -17.7128457776668
+492000  ekin = 3.29820665204489 |  erot = 2.18682924183924 | epot = -22.7674519489923 | etot = -17.2824160551082
+493000  ekin = 3.40238156707506 |  erot = 2.35717041222451 | epot = -22.7149408840448 | etot = -16.9553889047452
+494000  ekin = 3.59348050162499 |  erot = 2.23182460532058 | epot = -22.7081682295491 | etot = -16.8828631226035
+495000  ekin = 2.52030309238562 |  erot = 2.16229430067423 | epot = -22.6973031832711 | etot = -18.0147057902113
+496000  ekin = 1.96100991422337 |  erot = 3.58581695215166 | epot = -22.7342002900882 | etot = -17.1873734237132
+497000  ekin = 2.2228647925968 |  erot = 2.49495319949133 | epot = -22.752706201593 | etot = -18.0348882095048
+498000  ekin = 1.71033952564695 |  erot = 2.41331591511584 | epot = -22.7131621100867 | etot = -18.589506669324
+499000  ekin = 2.41919864300729 |  erot = 2.82349519531821 | epot = -22.7304918052927 | etot = -17.4877979669672
+500000  ekin = 2.76271068346558 |  erot = 2.22796445937143 | epot = -22.810945568044 | etot = -17.820270425207
+501000  ekin = 2.97642553987186 |  erot = 1.97769778889399 | epot = -22.8306304048616 | etot = -17.8765070760957
+502000  ekin = 2.96175345860856 |  erot = 1.80859086419487 | epot = -22.8525538190094 | etot = -18.082209496206
+503000  ekin = 2.51126831088417 |  erot = 2.88572311841927 | epot = -22.8673362278446 | etot = -17.4703447985412
+504000  ekin = 2.84611165351303 |  erot = 2.67626783872459 | epot = -22.784891957601 | etot = -17.2625124653634
+505000  ekin = 2.96124584448914 |  erot = 2.59100575301934 | epot = -22.8251284225258 | etot = -17.2728768250174
+506000  ekin = 2.19858217910528 |  erot = 1.97142936872076 | epot = -22.8530995461462 | etot = -18.6830879983201
+507000  ekin = 2.27398115142402 |  erot = 2.68837996151517 | epot = -22.8141163798141 | etot = -17.8517552668749
+508000  ekin = 2.64439339973837 |  erot = 2.04756467869449 | epot = -22.8146247157345 | etot = -18.1226666373017
+509000  ekin = 2.96023637315629 |  erot = 2.90549934754532 | epot = -22.8719625385967 | etot = -17.0062268178951
+510000  ekin = 2.26067558634546 |  erot = 2.80864918519521 | epot = -22.9774448292236 | etot = -17.9081200576829
+511000  ekin = 2.88512738978599 |  erot = 2.15263877534437 | epot = -23.086672848248 | etot = -18.0489066831176
+512000  ekin = 2.17783748155516 |  erot = 2.31389139764186 | epot = -23.1520181882638 | etot = -18.6602893090668
+513000  ekin = 1.69717952556151 |  erot = 2.88265468656805 | epot = -23.1640284548407 | etot = -18.5841942427111
+514000  ekin = 1.72432024724117 |  erot = 2.32742209152174 | epot = -23.1602225830814 | etot = -19.1084802443185
+515000  ekin = 2.00525337522086 |  erot = 1.80102864435032 | epot = -23.1548763180746 | etot = -19.3485942985034
+516000  ekin = 3.04706172157038 |  erot = 1.54171785431326 | epot = -23.1202751246552 | etot = -18.5314955487716
+517000  ekin = 2.47323892251936 |  erot = 2.10799615007355 | epot = -23.0942246440307 | etot = -18.5129895714378
+518000  ekin = 2.03556879740597 |  erot = 2.51531294708502 | epot = -23.01998934344 | etot = -18.4691075989491
+519000  ekin = 1.59255614728459 |  erot = 1.63520468579907 | epot = -22.9787913166931 | etot = -19.7510304836094
+520000  ekin = 2.17210761761845 |  erot = 1.8975366735392 | epot = -22.9877149955356 | etot = -18.918070704378
+521000  ekin = 1.98466680078867 |  erot = 2.09219045542651 | epot = -23.0348541858322 | etot = -18.9579969296171
+522000  ekin = 2.72098469914434 |  erot = 2.19565658619456 | epot = -23.1001210576502 | etot = -18.1834797723113
+523000  ekin = 2.26033454380754 |  erot = 1.67112114369622 | epot = -23.1475509854345 | etot = -19.2160952979307
+524000  ekin = 2.34603831546138 |  erot = 2.1054661011949 | epot = -23.1746761633773 | etot = -18.723171746721
+525000  ekin = 2.13671314300235 |  erot = 2.07172081705863 | epot = -23.241177743004 | etot = -19.032743782943
+526000  ekin = 2.50849953901566 |  erot = 2.27662230434506 | epot = -23.3179050583979 | etot = -18.5327832150372
+527000  ekin = 3.04322527932213 |  erot = 1.8128057083239 | epot = -23.3977373118239 | etot = -18.5417063241779
+528000  ekin = 2.572303182379 |  erot = 2.54386055260816 | epot = -23.4208428708383 | etot = -18.3046791358511
+529000  ekin = 2.39361269633634 |  erot = 1.91637577362227 | epot = -23.3966015599491 | etot = -19.0866130899905
+530000  ekin = 3.3562937907424 |  erot = 3.41683815876463 | epot = -23.2977853851852 | etot = -16.5246534356781
+531000  ekin = 2.52741741752381 |  erot = 2.34075342407645 | epot = -23.1721175623278 | etot = -18.3039467207275
+532000  ekin = 2.78397051305127 |  erot = 1.78575123294094 | epot = -23.2171711834401 | etot = -18.6474494374479
+533000  ekin = 2.27408274334042 |  erot = 2.01427501035043 | epot = -23.2885684059727 | etot = -19.0002106522818
+534000  ekin = 2.54998010491125 |  erot = 2.0164545364507 | epot = -23.340767920006 | etot = -18.7743332786441
+535000  ekin = 2.49595662250557 |  erot = 2.09586427439366 | epot = -23.3878755759449 | etot = -18.7960546790457
+536000  ekin = 2.47717157546008 |  erot = 1.92116873587364 | epot = -23.3847675210095 | etot = -18.9864272096758
+537000  ekin = 1.75235621440219 |  erot = 2.11852052216092 | epot = -23.4590860280326 | etot = -19.5882092914695
+538000  ekin = 2.19317209186629 |  erot = 2.75191518419657 | epot = -23.5517834707225 | etot = -18.6066961946597
+539000  ekin = 2.16135327665114 |  erot = 2.25935011393788 | epot = -23.5718250119029 | etot = -19.1511216213139
+540000  ekin = 2.35701554620647 |  erot = 1.6449529057333 | epot = -23.5490867129451 | etot = -19.5471182610054
+541000  ekin = 2.61451212811978 |  erot = 2.52550284426682 | epot = -23.5334576350385 | etot = -18.3934426626519
+542000  ekin = 2.78909215024063 |  erot = 2.09346850400965 | epot = -23.5754619290989 | etot = -18.6929012748486
+543000  ekin = 2.77024528778678 |  erot = 1.84116991183092 | epot = -23.4849560716084 | etot = -18.8735408719907
+544000  ekin = 2.15807529188369 |  erot = 1.50139575300257 | epot = -23.4530822422947 | etot = -19.7936111974084
+545000  ekin = 1.72860204886329 |  erot = 2.56468335549414 | epot = -23.4524953434144 | etot = -19.159209939057
+546000  ekin = 2.38494138419348 |  erot = 1.87772638427254 | epot = -23.4950389557033 | etot = -19.2323711872372
+547000  ekin = 2.44871634556835 |  erot = 2.44464466893214 | epot = -23.544915775382 | etot = -18.6515547608815
+548000  ekin = 2.36962922994878 |  erot = 2.40235228488721 | epot = -23.5548428056052 | etot = -18.7828612907692
+549000  ekin = 2.57958168249614 |  erot = 2.04930779813674 | epot = -23.5565149978683 | etot = -18.9276255172355
+550000  ekin = 1.9793136647427 |  erot = 1.85207468704394 | epot = -23.5614067919063 | etot = -19.7300184401196
+551000  ekin = 2.4121774327081 |  erot = 2.0348936886299 | epot = -23.5115216908382 | etot = -19.0644505695002
+552000  ekin = 2.6621149390197 |  erot = 1.41279265378133 | epot = -23.3450678435402 | etot = -19.2701602507391
+553000  ekin = 1.76359346131444 |  erot = 2.63019210822711 | epot = -23.1435570943958 | etot = -18.7497715248542
+554000  ekin = 2.29840754300073 |  erot = 2.34424452982823 | epot = -23.1114395278817 | etot = -18.4687874550527
+555000  ekin = 3.29672420152566 |  erot = 1.64146930698359 | epot = -23.0891292168918 | etot = -18.1509357083825
+556000  ekin = 2.92076699655596 |  erot = 2.59602967895818 | epot = -23.0268314200472 | etot = -17.5100347445331
+557000  ekin = 2.90322014804994 |  erot = 3.16052668894921 | epot = -23.0146480567181 | etot = -16.950901219719
+558000  ekin = 2.78018761002222 |  erot = 2.59826947006759 | epot = -22.7877399275349 | etot = -17.4092828474451
+559000  ekin = 2.48661596771862 |  erot = 3.22596665511856 | epot = -22.8226574327834 | etot = -17.1100748099462
+560000  ekin = 2.34942852601698 |  erot = 2.32773162877396 | epot = -22.8255608134696 | etot = -18.1484006586786
+561000  ekin = 2.0520192544917 |  erot = 2.90306975046936 | epot = -22.8488516051139 | etot = -17.8937626001529
+562000  ekin = 2.18821919117372 |  erot = 3.66499439159819 | epot = -22.7618817506902 | etot = -16.9086681679183
+563000  ekin = 3.11505518852414 |  erot = 2.28057725990564 | epot = -22.791430640287 | etot = -17.3957981918572
+564000  ekin = 2.45343120006931 |  erot = 2.36321638506708 | epot = -22.75807077839 | etot = -17.9414231932536
+565000  ekin = 2.77835835502221 |  erot = 2.07073547186409 | epot = -22.7486053888412 | etot = -17.8995115619549
+566000  ekin = 2.43655641927934 |  erot = 2.19832280178868 | epot = -22.7227654505166 | etot = -18.0878862294486
+567000  ekin = 2.71233133108494 |  erot = 2.01281091173405 | epot = -22.8839744455115 | etot = -18.1588322026925
+568000  ekin = 3.12450796157708 |  erot = 1.93520150351061 | epot = -22.9625972279254 | etot = -17.9028877628377
+569000  ekin = 3.72714267701977 |  erot = 2.06562452789051 | epot = -22.9814174117752 | etot = -17.1886502068649
+570000  ekin = 2.68808623045676 |  erot = 2.36042122391805 | epot = -22.998959026692 | etot = -17.9504515723172
+571000  ekin = 1.97223467321356 |  erot = 2.85558181274648 | epot = -22.9369001315648 | etot = -18.1090836456047
+572000  ekin = 2.4182049732123 |  erot = 2.40910077907643 | epot = -22.934930836907 | etot = -18.1076250846182
+573000  ekin = 1.76702714285012 |  erot = 2.31739567602694 | epot = -22.9768902017483 | etot = -18.8924673828712
+574000  ekin = 2.08740259214111 |  erot = 2.59288012722136 | epot = -23.0518321557917 | etot = -18.3715494364293
+575000  ekin = 2.34020490338786 |  erot = 2.78500973557001 | epot = -23.106579446946 | etot = -17.9813648079881
+576000  ekin = 2.15506609467459 |  erot = 3.3045287538029 | epot = -23.1521162771299 | etot = -17.6925214286524
+577000  ekin = 2.45698150895878 |  erot = 2.31876672704204 | epot = -23.1781917242715 | etot = -18.4024434882707
+578000  ekin = 2.59353106592521 |  erot = 2.33790294336519 | epot = -23.2101395643707 | etot = -18.2787055550803
+579000  ekin = 2.58102015460712 |  erot = 1.71748063175117 | epot = -23.1865014452815 | etot = -18.8880006589232
+580000  ekin = 2.30361750578347 |  erot = 2.87410564379621 | epot = -23.2045008793077 | etot = -18.026777729728
+581000  ekin = 2.45915247103344 |  erot = 2.59640238490727 | epot = -23.1882783600354 | etot = -18.1327235040947
+582000  ekin = 2.33801590725494 |  erot = 3.19256035650617 | epot = -23.2501410058056 | etot = -17.7195647420445
+583000  ekin = 1.95982078382855 |  erot = 2.81944051586213 | epot = -23.4085593869414 | etot = -18.6292980872508
+584000  ekin = 2.00358327245437 |  erot = 1.7126727026301 | epot = -23.4960310960901 | etot = -19.7797751210056
+585000  ekin = 2.28859150562676 |  erot = 2.06309046911262 | epot = -23.5306230166998 | etot = -19.1789410419604
+586000  ekin = 2.21858454582016 |  erot = 1.97776854350186 | epot = -23.4873397268816 | etot = -19.2909866375596
+587000  ekin = 3.70065233550663 |  erot = 1.82187748311298 | epot = -23.4652388428899 | etot = -17.9427090242702
+588000  ekin = 3.49447328534893 |  erot = 2.31981981591506 | epot = -23.3985567739262 | etot = -17.5842636726622
+589000  ekin = 2.66144502802388 |  erot = 3.02756546370717 | epot = -23.2783756079917 | etot = -17.5893651162607
+590000  ekin = 1.52141257336428 |  erot = 2.09874614600563 | epot = -23.1290158071881 | etot = -19.5088570878182
+591000  ekin = 1.82897193042274 |  erot = 1.75592223095374 | epot = -23.0622736076073 | etot = -19.4773794462309
+592000  ekin = 2.49491276892191 |  erot = 2.5482988197852 | epot = -23.054885494985 | etot = -18.0116739062779
+593000  ekin = 2.36845716276159 |  erot = 1.78503341410575 | epot = -23.005264310194 | etot = -18.8517737333267
+594000  ekin = 2.07907010887474 |  erot = 2.14563658430187 | epot = -22.9611396232755 | etot = -18.7364329300989
+595000  ekin = 2.62736231723874 |  erot = 2.0397582574453 | epot = -22.9495489717352 | etot = -18.2824283970512
+596000  ekin = 2.58985967531625 |  erot = 2.12449830164849 | epot = -22.9908505579803 | etot = -18.2764925810155
+597000  ekin = 3.02540042664856 |  erot = 3.14256707367048 | epot = -22.9740991012936 | etot = -16.8061316009746
+598000  ekin = 3.44397104083287 |  erot = 2.8605790839857 | epot = -23.0035411551228 | etot = -16.6989910303042
+599000  ekin = 2.13932500926498 |  erot = 3.49187029024979 | epot = -22.9657391359988 | etot = -17.334543836484
+600000  ekin = 2.19758597945326 |  erot = 2.49610822362376 | epot = -22.9452235009931 | etot = -18.2515292979161
+601000  ekin = 2.80918982916752 |  erot = 2.81768433603376 | epot = -22.8970508934525 | etot = -17.2701767282513
+602000  ekin = 2.30031523379463 |  erot = 2.40907304500534 | epot = -22.8523950981499 | etot = -18.1430068193499
+603000  ekin = 1.91335501396421 |  erot = 1.99518053980753 | epot = -22.7884152302358 | etot = -18.879879676464
+604000  ekin = 2.5976715095492 |  erot = 3.14351403383687 | epot = -22.7430641975849 | etot = -17.0018786541988
+605000  ekin = 2.63203298717972 |  erot = 2.07906613894389 | epot = -22.7307949909783 | etot = -18.0196958648547
+606000  ekin = 2.94678399289781 |  erot = 2.03982213630799 | epot = -22.6555302524726 | etot = -17.6689241232668
+607000  ekin = 2.85272606479019 |  erot = 2.36693467257681 | epot = -22.6318548820144 | etot = -17.4121941446474
+608000  ekin = 3.6642968125636 |  erot = 2.46706737589234 | epot = -22.5724662590778 | etot = -16.4411020706219
+609000  ekin = 2.69343886620625 |  erot = 2.25873504143679 | epot = -22.6007364465805 | etot = -17.6485625389374
+610000  ekin = 2.99904616523658 |  erot = 2.13621966615343 | epot = -22.5973658485054 | etot = -17.4621000171154
+611000  ekin = 3.86832985948944 |  erot = 2.12096644577641 | epot = -22.5702925425382 | etot = -16.5809962372724
+612000  ekin = 2.88515301824618 |  erot = 2.45910554524357 | epot = -22.4848584522585 | etot = -17.1405998887688
+613000  ekin = 2.9367425327116 |  erot = 2.14436169371533 | epot = -22.465526703267 | etot = -17.3844224768401
+614000  ekin = 2.79116462876301 |  erot = 2.024409539648 | epot = -22.5207406301148 | etot = -17.7051664617038
+615000  ekin = 2.29338048298908 |  erot = 2.38828872470982 | epot = -22.6082782403584 | etot = -17.9266090326595
+616000  ekin = 1.78195169789474 |  erot = 2.45334803626968 | epot = -22.6887534547644 | etot = -18.4534537206
+617000  ekin = 2.57505808534158 |  erot = 2.55345758187858 | epot = -22.701463839496 | etot = -17.5729481722758
+618000  ekin = 2.29561379442387 |  erot = 2.68043259355499 | epot = -22.629958627306 | etot = -17.6539122393272
+619000  ekin = 1.94323313590202 |  erot = 2.00964911157699 | epot = -22.56819110474 | etot = -18.6153088572609
+620000  ekin = 2.92263589097657 |  erot = 2.15657756066215 | epot = -22.6264664894927 | etot = -17.547253037854
+621000  ekin = 2.90437881656455 |  erot = 1.70649555848315 | epot = -22.665419447573 | etot = -18.0545450725253
+622000  ekin = 2.03426149564846 |  erot = 2.51826459248401 | epot = -22.6086250578043 | etot = -18.0560989696718
+623000  ekin = 1.98348786592096 |  erot = 3.08484972830227 | epot = -22.6234743341759 | etot = -17.5551367399527
+624000  ekin = 2.08463083558977 |  erot = 2.64004606903047 | epot = -22.6266529328942 | etot = -17.901976028274
+625000  ekin = 2.52963490334089 |  erot = 2.37033264022622 | epot = -22.6750436783156 | etot = -17.7750761347485
+626000  ekin = 2.73147680333726 |  erot = 2.07051651598004 | epot = -22.7272383647964 | etot = -17.9252450454791
+627000  ekin = 2.23447399123207 |  erot = 2.35288557052269 | epot = -22.7136740507756 | etot = -18.1263144890208
+628000  ekin = 2.28933754695897 |  erot = 2.29676268895054 | epot = -22.6176528573237 | etot = -18.0315526214142
+629000  ekin = 2.5355466362136 |  erot = 1.92082543033528 | epot = -22.5693331526924 | etot = -18.1129610861435
+630000  ekin = 3.11700824717166 |  erot = 2.51611049765935 | epot = -22.5144695759915 | etot = -16.8813508311605
+631000  ekin = 2.38844807455604 |  erot = 3.31601650504458 | epot = -22.5190998334878 | etot = -16.8146352538871
+632000  ekin = 2.59939587493746 |  erot = 2.51496212358955 | epot = -22.4711049664696 | etot = -17.3567469679426
+633000  ekin = 2.45338619933597 |  erot = 1.89874016257143 | epot = -22.4394257686937 | etot = -18.0872994067863
+634000  ekin = 2.23819111967047 |  erot = 1.98305652730466 | epot = -22.3433365860708 | etot = -18.1220889390957
+635000  ekin = 2.22438000857702 |  erot = 1.95893208021227 | epot = -22.2877959440852 | etot = -18.1044838552959
+636000  ekin = 2.26938644192167 |  erot = 2.77816773779856 | epot = -22.304696935737 | etot = -17.2571427560168
+637000  ekin = 1.97799147515645 |  erot = 2.59610837639352 | epot = -22.3353238115758 | etot = -17.7612239600258
+638000  ekin = 2.54901279963355 |  erot = 3.14232301833368 | epot = -22.3113570318407 | etot = -16.6200212138734
+639000  ekin = 2.38194254982011 |  erot = 2.49468098011844 | epot = -22.2696251856514 | etot = -17.3930016557128
+640000  ekin = 2.07438054408915 |  erot = 2.20336226777045 | epot = -22.1673693230788 | etot = -17.8896265112192
+641000  ekin = 2.49150296422893 |  erot = 3.53882164550033 | epot = -22.047323387435 | etot = -16.0169987777057
+642000  ekin = 3.37964058409635 |  erot = 2.18458831029801 | epot = -21.9324522713976 | etot = -16.3682233770032
+643000  ekin = 2.80862431007863 |  erot = 2.40815089193716 | epot = -21.8726014240441 | etot = -16.6558262220283
+644000  ekin = 2.952235016065 |  erot = 1.92776262379328 | epot = -21.826057423183 | etot = -16.9460597833247
+645000  ekin = 4.10488984334312 |  erot = 1.89062109330214 | epot = -21.7981661301139 | etot = -15.8026551934687
+646000  ekin = 2.50234872105284 |  erot = 2.00205075040523 | epot = -21.7221642434957 | etot = -17.2177647720377
+647000  ekin = 2.52267281239589 |  erot = 2.19481558810105 | epot = -21.7438885460027 | etot = -17.0264001455058
+648000  ekin = 2.99344241657584 |  erot = 2.11139263207284 | epot = -21.7373240000025 | etot = -16.6324889513538
+649000  ekin = 2.55027365085816 |  erot = 3.20350991793738 | epot = -21.7192481424448 | etot = -15.9654645736493
+650000  ekin = 3.75163896052813 |  erot = 2.44189212282279 | epot = -21.6756681314987 | etot = -15.4821370481478
+651000  ekin = 3.29740056237165 |  erot = 2.36780448747275 | epot = -21.5372361691658 | etot = -15.8720311193214
+652000  ekin = 2.54645886055823 |  erot = 2.99097829596978 | epot = -21.4549655298412 | etot = -15.9175283733132
+653000  ekin = 2.88682688109756 |  erot = 2.53633970608342 | epot = -21.4696471597398 | etot = -16.0464805725588
+654000  ekin = 2.28614085804932 |  erot = 2.12026601708473 | epot = -21.5642684321318 | etot = -17.1578615569978
+655000  ekin = 2.20709609517087 |  erot = 2.10729950549551 | epot = -21.5349466292622 | etot = -17.2205510285959
+656000  ekin = 2.40310876229413 |  erot = 2.09663823500903 | epot = -21.5631924595209 | etot = -17.0634454622178
+657000  ekin = 2.7886551346751 |  erot = 2.19608839827219 | epot = -21.794507747247 | etot = -16.8097642142998
+658000  ekin = 3.1025713807162 |  erot = 2.59154293692773 | epot = -21.96675599421 | etot = -16.2726416765661
+659000  ekin = 2.88891106020275 |  erot = 3.47010878893494 | epot = -22.0542552611187 | etot = -15.695235411981
+660000  ekin = 2.90074521854052 |  erot = 1.62850743298554 | epot = -22.1003034196589 | etot = -17.5710507681328
+661000  ekin = 3.26666543815737 |  erot = 1.86223225384175 | epot = -22.202664217118 | etot = -17.0737665251189
+662000  ekin = 3.1558491019044 |  erot = 2.16868634291728 | epot = -22.3049478747805 | etot = -16.9804124299588
+663000  ekin = 1.94349853674083 |  erot = 2.45687952722591 | epot = -22.3908978754178 | etot = -17.990519811451
+664000  ekin = 1.45445820960401 |  erot = 1.37641815749115 | epot = -22.5088813854798 | etot = -19.6780050183846
+665000  ekin = 1.57568561901953 |  erot = 2.30379312359823 | epot = -22.5957949572927 | etot = -18.7163162146749
+666000  ekin = 2.46162449261636 |  erot = 1.76978614573263 | epot = -22.7431602236664 | etot = -18.5117495853174
+667000  ekin = 2.82410423268351 |  erot = 2.3383666365949 | epot = -22.9350563238978 | etot = -17.7725854546194
+668000  ekin = 2.73717686116191 |  erot = 3.18779777915035 | epot = -23.0188768131827 | etot = -17.0939021728704
+669000  ekin = 3.41035672635339 |  erot = 2.45479601777612 | epot = -23.0718232403886 | etot = -17.2066704962591
+670000  ekin = 2.54649164859505 |  erot = 1.99520979169172 | epot = -23.0246775830826 | etot = -18.4829761427959
+671000  ekin = 2.3802025684166 |  erot = 3.00742736998541 | epot = -23.0023479116088 | etot = -17.6147179732068
+672000  ekin = 3.0126952152146 |  erot = 2.55297219144565 | epot = -22.9947723733502 | etot = -17.4291049666899
+673000  ekin = 3.39486270740071 |  erot = 2.3808700262033 | epot = -22.9033457919095 | etot = -17.1276130583054
+674000  ekin = 3.13698489626099 |  erot = 2.10609113054063 | epot = -22.8089270617647 | etot = -17.5658510349631
+675000  ekin = 2.32294130821675 |  erot = 1.5285851482073 | epot = -22.6840603385672 | etot = -18.8325338821432
+676000  ekin = 2.43564726401376 |  erot = 2.26860623636408 | epot = -22.6133446272028 | etot = -17.909091126825
+677000  ekin = 2.75162757613842 |  erot = 1.94219014743457 | epot = -22.7039380847023 | etot = -18.0101203611293
+678000  ekin = 2.86321973687601 |  erot = 1.66387788364136 | epot = -22.7223510604726 | etot = -18.1952534399553
+679000  ekin = 2.35079208772869 |  erot = 2.70386328048641 | epot = -22.7977445343495 | etot = -17.7430891661344
+680000  ekin = 2.48449675729004 |  erot = 2.90645575582477 | epot = -22.8559375688936 | etot = -17.4649850557788
+681000  ekin = 1.91581136662333 |  erot = 2.58179603882022 | epot = -22.7891325966099 | etot = -18.2915251911664
+682000  ekin = 2.10466427353705 |  erot = 2.69470735868807 | epot = -22.6959043279182 | etot = -17.896532695693
+683000  ekin = 2.34504535409021 |  erot = 2.11592035700791 | epot = -22.5718670441909 | etot = -18.1109013330928
+684000  ekin = 2.87198876498958 |  erot = 2.65732173958706 | epot = -22.4986977268025 | etot = -16.9693872222258
+685000  ekin = 3.03375238110975 |  erot = 2.18190577381518 | epot = -22.4634189289575 | etot = -17.2477607740326
+686000  ekin = 2.46248931777656 |  erot = 2.43025710170918 | epot = -22.4079029677658 | etot = -17.5151565482801
+687000  ekin = 2.74662486817896 |  erot = 1.79609152562411 | epot = -22.3360381567114 | etot = -17.7933217629083
+688000  ekin = 1.81703718003042 |  erot = 2.06511603415635 | epot = -22.3083758541198 | etot = -18.426222639933
+689000  ekin = 2.84202633430564 |  erot = 1.92033962884777 | epot = -22.3752571185822 | etot = -17.6128911554288
+690000  ekin = 2.07525448405017 |  erot = 2.46342632176817 | epot = -22.4633535431152 | etot = -17.9246727372969
+691000  ekin = 2.12558517800138 |  erot = 2.52961097164 | epot = -22.483426266766 | etot = -17.8282301171246
+692000  ekin = 2.86720433292881 |  erot = 2.65102150657025 | epot = -22.4003374064863 | etot = -16.8821115669873
+693000  ekin = 2.30143055084864 |  erot = 2.52290946383361 | epot = -22.2859681228792 | etot = -17.4616281081969
+694000  ekin = 2.88400701080875 |  erot = 2.34320802755437 | epot = -22.206318584282 | etot = -16.9791035459189
+695000  ekin = 2.93184722112895 |  erot = 2.22933507376834 | epot = -22.2348177906806 | etot = -17.0736354957833
+696000  ekin = 2.63173546326796 |  erot = 2.34275369570833 | epot = -22.274597219839 | etot = -17.3001080608627
+697000  ekin = 1.87084079501972 |  erot = 1.78050094908734 | epot = -22.2730387150935 | etot = -18.6216969709865
+698000  ekin = 2.19791428580687 |  erot = 2.82883581756349 | epot = -22.2819378523405 | etot = -17.2551877489701
+699000  ekin = 2.34279295545267 |  erot = 2.07514436344563 | epot = -22.2061425261575 | etot = -17.7882052072592
+700000  ekin = 2.576803119019 |  erot = 2.32167543064962 | epot = -22.1658685747825 | etot = -17.2673900251139
+701000  ekin = 2.9943865807539 |  erot = 1.89982533986206 | epot = -22.2191193266439 | etot = -17.324907406028
+702000  ekin = 2.68548464757459 |  erot = 2.65050744453208 | epot = -22.2547415922757 | etot = -16.918749500169
+703000  ekin = 2.01996957402024 |  erot = 2.04032822241737 | epot = -22.3253693056515 | etot = -18.2650715092139
+704000  ekin = 1.58871069317829 |  erot = 1.64014270467762 | epot = -22.3617232281452 | etot = -19.1328698302893
+705000  ekin = 2.3089415754982 |  erot = 1.90252913035993 | epot = -22.4307958564623 | etot = -18.2193251506042
+706000  ekin = 2.61729186445574 |  erot = 3.21879868039103 | epot = -22.5603358780911 | etot = -16.7242453332443
+707000  ekin = 2.60797107906866 |  erot = 2.31455039977396 | epot = -22.7102471053997 | etot = -17.7877256265571
+708000  ekin = 1.81633850341999 |  erot = 2.3482257566942 | epot = -22.841408787855 | etot = -18.6768445277408
+709000  ekin = 1.83541322105378 |  erot = 2.51792380003796 | epot = -23.0137235815795 | etot = -18.6603865604878
+710000  ekin = 2.2142058326246 |  erot = 1.92378721690473 | epot = -23.1433453130909 | etot = -19.0053522635615
+711000  ekin = 2.06744054454467 |  erot = 2.3981170935319 | epot = -23.1532717948855 | etot = -18.687714156809
+712000  ekin = 2.1727947270635 |  erot = 1.75362175342097 | epot = -23.0479262273955 | etot = -19.121509746911
+713000  ekin = 2.87118830138474 |  erot = 1.54943993787555 | epot = -22.8430575230906 | etot = -18.4224292838303
+714000  ekin = 2.0107946674397 |  erot = 1.87510988392751 | epot = -22.9212969433221 | etot = -19.0353923919549
+715000  ekin = 2.4992182958927 |  erot = 1.91934008289236 | epot = -22.9679126658062 | etot = -18.5493542870211
+716000  ekin = 2.94666510633353 |  erot = 2.18714442405523 | epot = -23.033997097429 | etot = -17.9001875670402
+717000  ekin = 3.07404079722085 |  erot = 2.46628262765133 | epot = -23.1869721551174 | etot = -17.6466487302452
+718000  ekin = 3.47060078371109 |  erot = 2.28206620506093 | epot = -23.2524492340768 | etot = -17.4997822453048
+719000  ekin = 4.08343792096552 |  erot = 3.10429377075217 | epot = -23.2448292181926 | etot = -16.0570975264749
+720000  ekin = 2.52774819763971 |  erot = 1.92867508904585 | epot = -23.1435084559682 | etot = -18.6870851692826
+721000  ekin = 2.58294244811584 |  erot = 2.0383053178033 | epot = -23.0601633758883 | etot = -18.4389156099691
+722000  ekin = 1.9445888545086 |  erot = 2.32008660802523 | epot = -22.9811929404572 | etot = -18.7165174779234
+723000  ekin = 2.41998340576259 |  erot = 2.12369728979369 | epot = -23.0570939793876 | etot = -18.5134132838314
+724000  ekin = 1.90406371300861 |  erot = 1.97533505769876 | epot = -23.1267629042383 | etot = -19.247364133531
+725000  ekin = 2.14287056473422 |  erot = 2.79289687450022 | epot = -23.1695632046138 | etot = -18.2337957653794
+726000  ekin = 2.26423317099721 |  erot = 2.55343019202652 | epot = -23.2432909083709 | etot = -18.4256275453472
+727000  ekin = 1.69816397656716 |  erot = 2.64011919415556 | epot = -23.298837689321 | etot = -18.9605545185982
+728000  ekin = 2.23000862561934 |  erot = 3.58521470578671 | epot = -23.3528245832467 | etot = -17.5376012518407
+729000  ekin = 2.70076566380343 |  erot = 1.73367306410751 | epot = -23.3971276122796 | etot = -18.9626888843686
+730000  ekin = 2.54818673802759 |  erot = 2.77394958410256 | epot = -23.3988686964744 | etot = -18.0767323743443
+731000  ekin = 2.69782550956093 |  erot = 2.04855826523075 | epot = -23.4310969813891 | etot = -18.6847132065974
+732000  ekin = 2.79613002753752 |  erot = 1.87867430486715 | epot = -23.4885161441653 | etot = -18.8137118117607
+733000  ekin = 2.20346728125046 |  erot = 2.64365594749975 | epot = -23.5261309431819 | etot = -18.6790077144317
+734000  ekin = 1.69780111261443 |  erot = 2.30917909560787 | epot = -23.5188046470475 | etot = -19.5118244388252
+735000  ekin = 2.18402736165936 |  erot = 2.72051620230871 | epot = -23.4712689506938 | etot = -18.5667253867257
+736000  ekin = 2.26138696009404 |  erot = 1.17083930058803 | epot = -23.4348107178754 | etot = -20.0025844571934
+737000  ekin = 2.22219419044796 |  erot = 3.14114682990362 | epot = -23.3869288757725 | etot = -18.0235878554209
+738000  ekin = 1.75464981631084 |  erot = 2.28485941478058 | epot = -23.2709893028052 | etot = -19.2314800717138
+739000  ekin = 1.41806378584362 |  erot = 2.16714034112821 | epot = -23.2213775300889 | etot = -19.636173403117
+740000  ekin = 1.90901017596351 |  erot = 2.27102763422491 | epot = -23.1829198366046 | etot = -19.0028820264162
+741000  ekin = 1.9930994487751 |  erot = 2.73523269523399 | epot = -23.1169670577824 | etot = -18.3886349137733
+742000  ekin = 1.99876411117685 |  erot = 1.89882876917754 | epot = -23.0300825800851 | etot = -19.1324896997307
+743000  ekin = 1.96472814667687 |  erot = 2.79504722629174 | epot = -22.8990488521609 | etot = -18.1392734791923
+744000  ekin = 2.02442646092311 |  erot = 2.35044838626024 | epot = -22.8186526150799 | etot = -18.4437777678966
+745000  ekin = 1.65344231988822 |  erot = 1.87919095141018 | epot = -22.7624827109091 | etot = -19.2298494396107
+746000  ekin = 2.1034668185472 |  erot = 2.03078530569663 | epot = -22.743454277698 | etot = -18.6092021534542
+747000  ekin = 3.06690414848489 |  erot = 1.6754029786949 | epot = -22.7625979159322 | etot = -18.0202907887524
+748000  ekin = 3.06965414483401 |  erot = 1.86014593098643 | epot = -22.8118567150739 | etot = -17.8820566392535
+749000  ekin = 2.53718696167217 |  erot = 2.02710579059033 | epot = -22.8431046011969 | etot = -18.2788118489344
+750000  ekin = 2.75657354808099 |  erot = 2.34953156046291 | epot = -22.9548205390759 | etot = -17.848715430532
+751000  ekin = 2.52290020835147 |  erot = 2.34873763599977 | epot = -23.0238691402084 | etot = -18.1522312958572
+752000  ekin = 2.47222247869325 |  erot = 1.68679846444683 | epot = -22.9958559112491 | etot = -18.8368349681091
+753000  ekin = 2.48263277172423 |  erot = 1.54669382815742 | epot = -23.0858212396418 | etot = -19.0564946397602
+754000  ekin = 2.54806257410878 |  erot = 2.26636466676163 | epot = -23.1896472696842 | etot = -18.3752200288138
+755000  ekin = 1.53168409517921 |  erot = 2.22665478278013 | epot = -23.2059118234918 | etot = -19.4475729455324
+756000  ekin = 2.10751715527953 |  erot = 2.40525774326678 | epot = -23.114150245375 | etot = -18.6013753468287
+757000  ekin = 2.93395895491028 |  erot = 2.05821177584909 | epot = -23.0783355599275 | etot = -18.0861648291682
+758000  ekin = 2.38307945406232 |  erot = 2.50598165375058 | epot = -22.9691152621287 | etot = -18.0800541543158
+759000  ekin = 2.60292884338835 |  erot = 2.36916677072548 | epot = -22.7987274767845 | etot = -17.8266318626707
+760000  ekin = 3.2284318196987 |  erot = 2.73822716520638 | epot = -22.6756147646272 | etot = -16.7089557797221
+761000  ekin = 3.41868727786494 |  erot = 1.68975765213408 | epot = -22.5638952547581 | etot = -17.4554503247591
+762000  ekin = 3.43033946346107 |  erot = 2.5283975140253 | epot = -22.3549032489322 | etot = -16.3961662714458
+763000  ekin = 2.65773094814485 |  erot = 1.83975133975562 | epot = -22.234833339183 | etot = -17.7373510512825
+764000  ekin = 2.3815484472129 |  erot = 2.70684992442147 | epot = -22.0890752688231 | etot = -17.0006768971887
+765000  ekin = 2.23212803588897 |  erot = 1.94868597739427 | epot = -21.9918715237933 | etot = -17.81105751051
+766000  ekin = 2.49097891886066 |  erot = 1.96764603993156 | epot = -21.8443436680801 | etot = -17.3857187092879
+767000  ekin = 2.3457921497675 |  erot = 2.64636009163513 | epot = -21.7634962034012 | etot = -16.7713439619986
+768000  ekin = 1.87671147825106 |  erot = 2.05549869178485 | epot = -21.7324638416528 | etot = -17.8002536716169
+769000  ekin = 3.05058687860239 |  erot = 2.66104171022372 | epot = -21.66792195987 | etot = -15.9562933710439
+770000  ekin = 2.44115683640633 |  erot = 1.97554932479751 | epot = -21.6448820664751 | etot = -17.2281759052712
+771000  ekin = 2.23687464004429 |  erot = 2.55040970708789 | epot = -21.5811924169692 | etot = -16.793908069837
+772000  ekin = 2.76529680592008 |  erot = 1.97873499811185 | epot = -21.6543448952384 | etot = -16.9103130912064
+773000  ekin = 2.14632888240094 |  erot = 2.41330587525514 | epot = -21.7728828090228 | etot = -17.2132480513667
+774000  ekin = 2.19848545803079 |  erot = 1.9765131024719 | epot = -21.8398858604883 | etot = -17.6648872999856
+775000  ekin = 2.52300137989083 |  erot = 2.80935365273515 | epot = -22.0219985274259 | etot = -16.6896434947999
+776000  ekin = 3.15842485269274 |  erot = 2.47066157093645 | epot = -22.183029096161 | etot = -16.5539426725319
+777000  ekin = 1.91784338934576 |  erot = 1.76045300517081 | epot = -22.2259652888115 | etot = -18.547668894295
+778000  ekin = 2.93738066043324 |  erot = 2.29457842490289 | epot = -22.2339481852394 | etot = -17.0019890999032
+779000  ekin = 3.09847206114319 |  erot = 2.0455771700605 | epot = -22.240438366259 | etot = -17.0963891350553
+780000  ekin = 2.86127568397807 |  erot = 3.12055135138658 | epot = -22.1865692766137 | etot = -16.204742241249
+781000  ekin = 2.36069914420785 |  erot = 3.53186431088487 | epot = -22.1210563364352 | etot = -16.2284928813425
+782000  ekin = 2.31592690319261 |  erot = 2.85730598644035 | epot = -22.0302855151548 | etot = -16.8570526255218
+783000  ekin = 1.86647729944746 |  erot = 3.03450246093099 | epot = -21.886014367949 | etot = -16.9850346075705
+784000  ekin = 2.04055627573201 |  erot = 2.26047908607293 | epot = -21.7534271639393 | etot = -17.4523918021343
+785000  ekin = 2.02248469828703 |  erot = 2.13950421850547 | epot = -21.6318967501918 | etot = -17.4699078333993
+786000  ekin = 2.34211746551602 |  erot = 2.34838133643265 | epot = -21.5890308210084 | etot = -16.8985320190598
+787000  ekin = 2.74971447554938 |  erot = 2.24123553296042 | epot = -21.5192132515563 | etot = -16.5282632430465
+788000  ekin = 2.14142056672039 |  erot = 2.27008574684965 | epot = -21.4982362621714 | etot = -17.0867299486013
+789000  ekin = 1.98580913341303 |  erot = 2.00702444041791 | epot = -21.5235331659838 | etot = -17.5306995921529
+790000  ekin = 1.68578263083924 |  erot = 1.43485602862151 | epot = -21.6440081593601 | etot = -18.5233694998993
+791000  ekin = 2.13583938840528 |  erot = 2.5373009545894 | epot = -21.7916440698418 | etot = -17.1185037268471
+792000  ekin = 1.71937483898028 |  erot = 2.19563804216011 | epot = -21.8794946709408 | etot = -17.9644817898004
+793000  ekin = 3.15868943755338 |  erot = 1.94575875708421 | epot = -22.0398145404617 | etot = -16.9353663458242
+794000  ekin = 2.45478602538954 |  erot = 3.00825554959563 | epot = -22.0843165283013 | etot = -16.6212749533161
+795000  ekin = 2.87760320917193 |  erot = 3.06920266633565 | epot = -22.1595628991904 | etot = -16.2127570236829
+796000  ekin = 2.29816690595058 |  erot = 1.61510864654315 | epot = -22.1869705548184 | etot = -18.2736950023247
+797000  ekin = 2.1901525606721 |  erot = 3.65734446008353 | epot = -22.1432608090644 | etot = -16.2957637883088
+798000  ekin = 2.12018787925578 |  erot = 2.92822258455555 | epot = -22.1311312789224 | etot = -17.0827208151111
+799000  ekin = 2.49416140154829 |  erot = 2.73328283280216 | epot = -22.0825726051882 | etot = -16.8551283708378
+800000  ekin = 2.18932007838552 |  erot = 2.97640731559393 | epot = -21.979362152191 | etot = -16.8136347582115
+801000  ekin = 2.58827112124838 |  erot = 2.7440442483726 | epot = -21.9108490336924 | etot = -16.5785336640714
+802000  ekin = 3.07870342348167 |  erot = 2.87961505564287 | epot = -21.822560433681 | etot = -15.8642419545565
+803000  ekin = 2.2398624368064 |  erot = 2.50525058807596 | epot = -21.72759408181 | etot = -16.9824810569277
+804000  ekin = 2.91885860068426 |  erot = 1.57889040451428 | epot = -21.6896376725624 | etot = -17.1918886673638
+805000  ekin = 2.68277363980193 |  erot = 3.05527868915738 | epot = -21.6710764398127 | etot = -15.9330241108534
+806000  ekin = 2.77769607049014 |  erot = 2.1888727690908 | epot = -21.6314833902337 | etot = -16.6649145506527
+807000  ekin = 2.12673239079668 |  erot = 2.86003407600806 | epot = -21.7295924017744 | etot = -16.7428259349697
+808000  ekin = 1.89599614774678 |  erot = 2.29237053227662 | epot = -21.7511361510417 | etot = -17.5627694710183
+809000  ekin = 1.96405066221971 |  erot = 1.92110393348368 | epot = -21.7075506883706 | etot = -17.8223960926672
+810000  ekin = 2.01518137594275 |  erot = 2.60119247286596 | epot = -21.6788385874729 | etot = -17.0624647386642
+811000  ekin = 2.31084800889289 |  erot = 1.75270367309064 | epot = -21.6837819033719 | etot = -17.6202302213883
+812000  ekin = 2.5770103100209 |  erot = 2.34932304073588 | epot = -21.7246716033188 | etot = -16.798338252562
+813000  ekin = 2.87706904926076 |  erot = 2.35686610624154 | epot = -21.8375922236049 | etot = -16.6036570681026
+814000  ekin = 2.89908405023866 |  erot = 2.31423299883226 | epot = -21.8379261473901 | etot = -16.6246090983192
+815000  ekin = 2.54050064212256 |  erot = 2.82732568868829 | epot = -21.6068952707049 | etot = -16.2390689398941
+816000  ekin = 2.17040404256387 |  erot = 2.53711088209172 | epot = -21.5560322071983 | etot = -16.8485172825427
+817000  ekin = 1.7842696071831 |  erot = 2.67810959410576 | epot = -21.8738878035325 | etot = -17.4115086022437
+818000  ekin = 2.29659398017838 |  erot = 2.63718862373664 | epot = -22.164277271391 | etot = -17.230494667476
+819000  ekin = 2.15801167884062 |  erot = 2.62095572928877 | epot = -22.1816109590116 | etot = -17.4026435508822
+820000  ekin = 1.94384548213955 |  erot = 2.28597987799275 | epot = -22.0986187375022 | etot = -17.8687933773699
+821000  ekin = 2.10513194007576 |  erot = 2.38698175569219 | epot = -22.1146754444785 | etot = -17.6225617487105
+822000  ekin = 2.24819716786441 |  erot = 2.15258805680875 | epot = -22.0539472940486 | etot = -17.6531620693754
+823000  ekin = 2.26584952085583 |  erot = 2.60619852526611 | epot = -22.0924201800579 | etot = -17.220372133936
+824000  ekin = 1.65187935478514 |  erot = 1.48703119037228 | epot = -22.1682955997986 | etot = -19.0293850546412
+825000  ekin = 1.60213094818648 |  erot = 1.98592524368393 | epot = -22.1687104063708 | etot = -18.5806542145004
+826000  ekin = 1.97430720107255 |  erot = 2.19175014677159 | epot = -22.1061881978655 | etot = -17.9401308500213
+827000  ekin = 2.1793755983405 |  erot = 2.44975419075935 | epot = -21.9704586607304 | etot = -17.3413288716305
+828000  ekin = 1.90399088418588 |  erot = 2.72532994798816 | epot = -21.9585923270583 | etot = -17.3292714948842
+829000  ekin = 2.06478103068884 |  erot = 2.9658303540259 | epot = -21.9849402038682 | etot = -16.9543288191534
+830000  ekin = 1.98920675238979 |  erot = 2.15331250444996 | epot = -22.0339146439702 | etot = -17.8913953871305
+831000  ekin = 2.33567462674689 |  erot = 2.36888807413497 | epot = -22.1271573756461 | etot = -17.4225946747643
+832000  ekin = 2.0119470999192 |  erot = 1.94769143293625 | epot = -22.2038482709588 | etot = -18.2442097381034
+833000  ekin = 2.26025933495881 |  erot = 2.16012558191462 | epot = -22.2882501045414 | etot = -17.867865187668
+834000  ekin = 2.11529426445865 |  erot = 1.52405523315358 | epot = -22.3075608649826 | etot = -18.6682113673703
+835000  ekin = 2.8992075090551 |  erot = 2.73801081751029 | epot = -22.3942491248321 | etot = -16.7570307982667
+836000  ekin = 3.33069528982658 |  erot = 2.4277126780786 | epot = -22.4321737300744 | etot = -16.6737657621692
+837000  ekin = 2.74831774333782 |  erot = 2.31991750378628 | epot = -22.4290234552872 | etot = -17.3607882081631
+838000  ekin = 3.13714871682188 |  erot = 3.21601751721777 | epot = -22.4642383906451 | etot = -16.1110721566054
+839000  ekin = 2.73358272751807 |  erot = 2.60144488190506 | epot = -22.4062682687368 | etot = -17.0712406593137
+840000  ekin = 2.96121930874637 |  erot = 1.42725942278118 | epot = -22.3293755621294 | etot = -17.9408968306018
+841000  ekin = 2.95134811170866 |  erot = 2.67666861874608 | epot = -22.2936348151224 | etot = -16.6656180846677
+842000  ekin = 2.15783928636401 |  erot = 2.30287195796693 | epot = -22.2978011147172 | etot = -17.8370898703863
+843000  ekin = 2.84565152669617 |  erot = 2.0510801477514 | epot = -22.3162908719779 | etot = -17.4195591975303
+844000  ekin = 2.99645803669157 |  erot = 1.50433298006521 | epot = -22.3768320579304 | etot = -17.8760410411736
+845000  ekin = 3.20248025697125 |  erot = 2.27246140825564 | epot = -22.3985708422076 | etot = -16.9236291769807
+846000  ekin = 3.35773945734322 |  erot = 2.54074745551552 | epot = -22.4144833015876 | etot = -16.5159963887289
+847000  ekin = 2.17779203733109 |  erot = 2.73817581188461 | epot = -22.3524825149514 | etot = -17.4365146657357
+848000  ekin = 2.51627348417144 |  erot = 2.81170686694717 | epot = -22.2066307862469 | etot = -16.8786504351283
+849000  ekin = 1.99679455190557 |  erot = 2.56855846773092 | epot = -22.0763062134929 | etot = -17.5109531938564
+850000  ekin = 2.05799123916876 |  erot = 1.80888056240785 | epot = -22.0665032506706 | etot = -18.1996314490939
+851000  ekin = 2.0888979376792 |  erot = 1.86172181790289 | epot = -22.0629711763889 | etot = -18.1123514208068
+852000  ekin = 1.68990805178902 |  erot = 1.42763535981882 | epot = -22.002100112701 | etot = -18.8845567010931
+853000  ekin = 1.99310886654811 |  erot = 3.05226969048292 | epot = -22.0306903552278 | etot = -16.9853117981968
+854000  ekin = 2.98378700534986 |  erot = 2.2310274524054 | epot = -22.1115820238811 | etot = -16.8967675661258
+855000  ekin = 2.17087415585277 |  erot = 2.8378147226879 | epot = -22.1115106395971 | etot = -17.1028217610564
+856000  ekin = 2.42228475387308 |  erot = 1.53328604594478 | epot = -22.0841888628209 | etot = -18.128618063003
+857000  ekin = 2.50431566526894 |  erot = 2.80498769176516 | epot = -21.9881235267534 | etot = -16.6788201697193
+858000  ekin = 2.17333686672378 |  erot = 2.8259111550717 | epot = -21.9093201368614 | etot = -16.9100721150659
+859000  ekin = 2.29930070497243 |  erot = 2.32417368939061 | epot = -21.8849849636104 | etot = -17.2615105692473
+860000  ekin = 1.99153024057672 |  erot = 1.94674638600151 | epot = -21.8998709373217 | etot = -17.9615943107434
+861000  ekin = 2.69177523559624 |  erot = 2.23997750036373 | epot = -21.8915522194994 | etot = -16.9597994835394
+862000  ekin = 2.86117050047984 |  erot = 2.41530060322761 | epot = -21.876687883023 | etot = -16.6002167793156
+863000  ekin = 2.59841547044276 |  erot = 3.3501705008543 | epot = -21.8162649771437 | etot = -15.8676790058467
+864000  ekin = 2.92496272611018 |  erot = 2.30350236144453 | epot = -21.7820358973268 | etot = -16.5535708097721
+865000  ekin = 1.94718216128952 |  erot = 2.16572180916633 | epot = -21.7000823492195 | etot = -17.5871783787636
+866000  ekin = 1.99006127871689 |  erot = 1.65011901234952 | epot = -21.6190182409268 | etot = -17.9788379498604
+867000  ekin = 1.76250718110787 |  erot = 3.37958608370307 | epot = -21.5401486584561 | etot = -16.3980553936452
+868000  ekin = 1.845623450314 |  erot = 2.78812196028616 | epot = -21.5771917352235 | etot = -16.9434463246234
+869000  ekin = 2.39300849969205 |  erot = 2.38301618173176 | epot = -21.6710790825578 | etot = -16.895054401134
+870000  ekin = 1.91899243212541 |  erot = 3.22222440717393 | epot = -21.6734733803871 | etot = -16.5322565410878
+871000  ekin = 3.10255827845531 |  erot = 2.95454268850896 | epot = -21.5913249106744 | etot = -15.5342239437101
+872000  ekin = 2.94582883077842 |  erot = 1.38261935263093 | epot = -21.4597055547833 | etot = -17.1312573713739
+873000  ekin = 2.72830997927423 |  erot = 2.23223699637274 | epot = -21.3657566950046 | etot = -16.4052097193577
+874000  ekin = 2.41464704842015 |  erot = 2.10351476791496 | epot = -21.2635161734954 | etot = -16.7453543571603
+875000  ekin = 2.99468455803482 |  erot = 2.72761242382524 | epot = -21.2488881289381 | etot = -15.526591147078
+876000  ekin = 2.13382009818493 |  erot = 2.23152059294678 | epot = -21.2388603913311 | etot = -16.8735197001994
+877000  ekin = 1.839391763993 |  erot = 1.607279977226 | epot = -21.2015948102408 | etot = -17.7549230690218
+878000  ekin = 2.01267175782178 |  erot = 2.73109796378376 | epot = -21.2125253160263 | etot = -16.4687555944208
+879000  ekin = 1.42911941081343 |  erot = 2.17371661448622 | epot = -21.1345316334464 | etot = -17.5316956081468
+880000  ekin = 2.10605339224633 |  erot = 2.5884751778913 | epot = -21.0787246891645 | etot = -16.3841961190269
+881000  ekin = 1.54924791070118 |  erot = 2.0068513915418 | epot = -21.1356465207066 | etot = -17.5795472184637
+882000  ekin = 2.199643157135 |  erot = 2.65509097106007 | epot = -21.2389026935677 | etot = -16.3841685653726
+883000  ekin = 2.20850404171077 |  erot = 2.22833605977577 | epot = -21.3067394383395 | etot = -16.869899336853
+884000  ekin = 2.76978562647275 |  erot = 2.10395845939756 | epot = -21.3429618615585 | etot = -16.4692177756882
+885000  ekin = 1.93339807672781 |  erot = 1.77156241344967 | epot = -21.3858074096933 | etot = -17.6808469195158
+886000  ekin = 2.00408769971894 |  erot = 3.10736267931439 | epot = -21.3935346347812 | etot = -16.2820842557479
+887000  ekin = 1.96987943750801 |  erot = 2.82035886899744 | epot = -21.3967073105593 | etot = -16.6064690040538
+888000  ekin = 1.91464371566411 |  erot = 2.33371232948867 | epot = -21.4767119016419 | etot = -17.2283558564891
+889000  ekin = 1.88227414130201 |  erot = 2.45915914930408 | epot = -21.5790392436829 | etot = -17.2376059530768
+890000  ekin = 1.84515176532447 |  erot = 2.24992378831499 | epot = -21.6747594004542 | etot = -17.5796838468148
+891000  ekin = 2.6016566869706 |  erot = 2.34500453305753 | epot = -21.8016735536793 | etot = -16.8550123336512
+892000  ekin = 2.71287751886859 |  erot = 2.69544224573131 | epot = -21.9063749565585 | etot = -16.4980551919586
+893000  ekin = 2.17862714611329 |  erot = 2.98452123742221 | epot = -21.9155556335137 | etot = -16.7524072499782
+894000  ekin = 2.52079948361477 |  erot = 2.46355933674925 | epot = -21.915110079455 | etot = -16.930751259091
+895000  ekin = 2.53566097944338 |  erot = 2.4513045444294 | epot = -21.947786087834 | etot = -16.9608205639612
+896000  ekin = 1.84455393639213 |  erot = 2.77499090684945 | epot = -21.9167554809878 | etot = -17.2972106377463
+897000  ekin = 2.38519326880694 |  erot = 2.019802873173 | epot = -21.8644918203993 | etot = -17.4594956784193
+898000  ekin = 2.14354914407572 |  erot = 1.89196669459414 | epot = -21.7953104274974 | etot = -17.7597945888276
+899000  ekin = 2.65485657727374 |  erot = 2.3237456003819 | epot = -21.6964754705568 | etot = -16.7178732929012
+900000  ekin = 2.1437154528087 |  erot = 2.28119066740275 | epot = -21.6934954112434 | etot = -17.2685892910319
+901000  ekin = 1.93965814946881 |  erot = 1.81495571440908 | epot = -21.7369092433376 | etot = -17.9822953794597
+902000  ekin = 2.60993957981555 |  erot = 2.50321386623391 | epot = -21.6842517568354 | etot = -16.571098310786
+903000  ekin = 1.87484955546757 |  erot = 2.17008893987962 | epot = -21.6383913984978 | etot = -17.5934529031506
+904000  ekin = 1.87454064845764 |  erot = 2.32484081519398 | epot = -21.5866637125315 | etot = -17.3872822488799
+905000  ekin = 2.31407473814844 |  erot = 2.15094868542391 | epot = -21.5154415841816 | etot = -17.0504181606093
+906000  ekin = 2.49583383758853 |  erot = 2.25091096848461 | epot = -21.5170853902294 | etot = -16.7703405841563
+907000  ekin = 4.19798796104344 |  erot = 2.5030532322807 | epot = -21.5976736513859 | etot = -14.8966324580618
+908000  ekin = 3.26730891548756 |  erot = 2.11222217905481 | epot = -21.7526644402476 | etot = -16.3731333457052
+909000  ekin = 2.64106561110374 |  erot = 1.92197432194202 | epot = -21.8748043207924 | etot = -17.3117643877467
+910000  ekin = 2.61805562731904 |  erot = 2.90737422678703 | epot = -21.9709470207745 | etot = -16.4455171666685
+911000  ekin = 2.62012718860141 |  erot = 4.35318528241844 | epot = -22.0282478750366 | etot = -15.0549354040167
+912000  ekin = 3.07628909273118 |  erot = 3.69371809788395 | epot = -22.0511180009901 | etot = -15.281110810375
+913000  ekin = 2.82956898268831 |  erot = 2.17078429141201 | epot = -22.0149543706266 | etot = -17.0146010965263
+914000  ekin = 2.16386655780066 |  erot = 1.22303673036133 | epot = -21.9243495493208 | etot = -18.5374462611589
+915000  ekin = 1.59447095066509 |  erot = 2.95966391292002 | epot = -21.8264580452026 | etot = -17.2723231816175
+916000  ekin = 2.58365539107523 |  erot = 3.75147270955029 | epot = -21.8922962938608 | etot = -15.5571681932352
+917000  ekin = 3.01643029206973 |  erot = 2.88035639021004 | epot = -21.9150526568514 | etot = -16.0182659745717
+918000  ekin = 2.89929776900147 |  erot = 2.64137394041291 | epot = -21.9078998623094 | etot = -16.367228152895
+919000  ekin = 3.20476671865012 |  erot = 2.76036957969153 | epot = -21.8878055443404 | etot = -15.9226692459988
+920000  ekin = 2.28949350558683 |  erot = 2.38558870046816 | epot = -21.8659406759967 | etot = -17.1908584699418
+921000  ekin = 2.39158312157105 |  erot = 2.44959700788167 | epot = -21.8638974869225 | etot = -17.0227173574697
+922000  ekin = 2.30678787768012 |  erot = 2.42145678067298 | epot = -21.8218369909645 | etot = -17.0935923326114
+923000  ekin = 2.49697778842282 |  erot = 2.66565493744118 | epot = -21.8078634464733 | etot = -16.6452307206093
+924000  ekin = 1.55676047489501 |  erot = 2.97115254541007 | epot = -21.7829722234117 | etot = -17.2550592031067
+925000  ekin = 1.86603413909288 |  erot = 1.96274861601779 | epot = -21.7288604040749 | etot = -17.9000776489642
+926000  ekin = 1.36993364395821 |  erot = 2.11749584641399 | epot = -21.7083442855147 | etot = -18.2209147951426
+927000  ekin = 2.55718977538496 |  erot = 2.08109095048881 | epot = -21.7242353526192 | etot = -17.0859546267455
+928000  ekin = 2.0974272910786 |  erot = 2.73922911267236 | epot = -21.7673808868819 | etot = -16.9307244831309
+929000  ekin = 1.85550591174834 |  erot = 1.84990976935039 | epot = -21.8639426090857 | etot = -18.158526927987
+930000  ekin = 1.99594723517184 |  erot = 2.09151231016387 | epot = -21.8461015073053 | etot = -17.7586419619696
+931000  ekin = 2.45331651079283 |  erot = 1.86703658018613 | epot = -21.7382799817762 | etot = -17.4179268907972
+932000  ekin = 2.76909250526759 |  erot = 2.34990175754269 | epot = -21.7639792890094 | etot = -16.6449850261991
+933000  ekin = 3.04747366335481 |  erot = 2.52740756503515 | epot = -21.6783727845496 | etot = -16.1034915561597
+934000  ekin = 2.93463275640818 |  erot = 2.48893095891026 | epot = -21.5784996926914 | etot = -16.1549359773729
+935000  ekin = 2.77799347567549 |  erot = 2.1392935841225 | epot = -21.5334239467005 | etot = -16.6161368869025
+936000  ekin = 2.96529953690398 |  erot = 2.07095365726714 | epot = -21.5249249864244 | etot = -16.4886717922533
+937000  ekin = 3.0485053770175 |  erot = 2.32432162998051 | epot = -21.4386642161072 | etot = -16.0658372091092
+938000  ekin = 2.9926262850536 |  erot = 2.35224559307843 | epot = -21.3457080466208 | etot = -16.0008361684887
+939000  ekin = 2.61238181353703 |  erot = 2.26780356837292 | epot = -21.3079422537804 | etot = -16.4277568718705
+940000  ekin = 2.65930112044942 |  erot = 2.75497479722395 | epot = -21.2170493356504 | etot = -15.802773417977
+941000  ekin = 2.27574261339217 |  erot = 2.61419196501686 | epot = -21.1297657597673 | etot = -16.2398311813583
+942000  ekin = 1.89172011891055 |  erot = 2.82029488513784 | epot = -21.0410099256114 | etot = -16.328994921563
+943000  ekin = 2.47643464476757 |  erot = 2.34737109151876 | epot = -21.046668772798 | etot = -16.2228630365117
+944000  ekin = 2.13883995897326 |  erot = 1.92577316206138 | epot = -21.0114219746514 | etot = -16.9468088536167
+945000  ekin = 2.57768697869113 |  erot = 2.21470136124069 | epot = -21.0634624131725 | etot = -16.2710740732407
+946000  ekin = 2.36420709243625 |  erot = 2.89647330776424 | epot = -21.088814693033 | etot = -15.8281342928325
+947000  ekin = 2.07104171538467 |  erot = 1.86575631327232 | epot = -21.1004860950452 | etot = -17.1636880663882
+948000  ekin = 1.85532958802997 |  erot = 1.36952834086551 | epot = -21.1364231315616 | etot = -17.9115652026661
+949000  ekin = 1.76206591178366 |  erot = 2.31737328558629 | epot = -21.1463744779337 | etot = -17.0669352805638
+950000  ekin = 1.72021033353108 |  erot = 2.24191394295309 | epot = -21.1376324866856 | etot = -17.1755082102014
+951000  ekin = 1.96140007830504 |  erot = 2.32248863487758 | epot = -21.1955927656813 | etot = -16.9117040524987
+952000  ekin = 2.93256201500608 |  erot = 2.74550490827503 | epot = -21.234781024541 | etot = -15.5567141012599
+953000  ekin = 2.95031285986317 |  erot = 2.39822873263993 | epot = -21.252609183133 | etot = -15.9040675906299
+954000  ekin = 3.09579074538114 |  erot = 1.98159252445734 | epot = -21.1641538136742 | etot = -16.0867705438357
+955000  ekin = 3.59360323486038 |  erot = 2.06789679071821 | epot = -21.0522880782498 | etot = -15.3907880526712
+956000  ekin = 2.97416074498497 |  erot = 3.66953591785751 | epot = -20.9097603766373 | etot = -14.2660637137948
+957000  ekin = 3.03140562067951 |  erot = 2.66078083760708 | epot = -20.741905867784 | etot = -15.0497194094974
+958000  ekin = 2.68913434704072 |  erot = 2.94057112873834 | epot = -20.5488384129041 | etot = -14.9191329371251
+959000  ekin = 1.93264217407773 |  erot = 2.45198406257092 | epot = -20.468781161493 | etot = -16.0841549248444
+960000  ekin = 1.49632279167952 |  erot = 3.13346348599987 | epot = -20.4844974178568 | etot = -15.8547111401774
+961000  ekin = 1.96353429663481 |  erot = 2.07553358516994 | epot = -20.4805590123497 | etot = -16.441491130545
+962000  ekin = 2.02830196392007 |  erot = 1.88908496389356 | epot = -20.5374211599971 | etot = -16.6200342321835
+963000  ekin = 1.80829526034561 |  erot = 2.46258345726267 | epot = -20.5841835730967 | etot = -16.3133048554884
+964000  ekin = 2.79449124937198 |  erot = 2.42527551362846 | epot = -20.623880544448 | etot = -15.4041137814476
+965000  ekin = 2.53493670506137 |  erot = 2.27804362684503 | epot = -20.6549300812151 | etot = -15.8419497493087
+966000  ekin = 2.0920817650402 |  erot = 2.27478990703181 | epot = -20.704473904241 | etot = -16.337602232169
+967000  ekin = 1.55562260797661 |  erot = 3.55543363172458 | epot = -20.739375276301 | etot = -15.6283190365998
+968000  ekin = 1.93439891222236 |  erot = 2.37295903815892 | epot = -20.7189229543385 | etot = -16.4115650039572
+969000  ekin = 2.16199728898303 |  erot = 2.4601205252494 | epot = -20.6747113173023 | etot = -16.0525935030699
+970000  ekin = 1.84926216722517 |  erot = 2.96951777569267 | epot = -20.6011599981509 | etot = -15.7823800552331
+971000  ekin = 1.93656411083027 |  erot = 3.08724923997924 | epot = -20.5835250734812 | etot = -15.5597117226717
+972000  ekin = 1.90452783927713 |  erot = 2.5823076678316 | epot = -20.5782905980209 | etot = -16.0914550909122
+973000  ekin = 2.1922712122506 |  erot = 2.92686386394502 | epot = -20.5868173702649 | etot = -15.4676822940693
+974000  ekin = 2.53094641465528 |  erot = 2.69271305556795 | epot = -20.5382547781502 | etot = -15.314595307927
+975000  ekin = 3.41187201669925 |  erot = 2.32917219553093 | epot = -20.5109803919917 | etot = -14.7699361797616
+976000  ekin = 2.88156114272554 |  erot = 3.10474521611246 | epot = -20.5158119249461 | etot = -14.5295055661081
+977000  ekin = 2.73962881168093 |  erot = 2.50884169958543 | epot = -20.4964590297999 | etot = -15.2479885185336
+978000  ekin = 1.79682802545478 |  erot = 2.06924041504343 | epot = -20.4730821934977 | etot = -16.6070137529995
+979000  ekin = 1.86521389998383 |  erot = 2.22151626929011 | epot = -20.4069392895634 | etot = -16.3202091202894
+980000  ekin = 1.92383169177414 |  erot = 1.56425965548877 | epot = -20.3533353734708 | etot = -16.8652440262079
+981000  ekin = 1.55110199282939 |  erot = 2.05381225133935 | epot = -20.3970890782076 | etot = -16.7921748340389
+982000  ekin = 1.85559395816058 |  erot = 1.96991369841493 | epot = -20.499354149896 | etot = -16.6738464933205
+983000  ekin = 2.75061857015333 |  erot = 1.7944840218308 | epot = -20.5241519929378 | etot = -15.9790494009537
+984000  ekin = 3.65069712553537 |  erot = 2.64237329124733 | epot = -20.6374699142712 | etot = -14.3443994974885
+985000  ekin = 2.9563732193106 |  erot = 2.18846412126773 | epot = -20.8122975273334 | etot = -15.6674601867551
+986000  ekin = 2.87072902054599 |  erot = 2.18810434250119 | epot = -20.9390290724605 | etot = -15.8801957094134
+987000  ekin = 3.37463328642758 |  erot = 2.5371366667467 | epot = -21.0098323012658 | etot = -15.0980623480916
+988000  ekin = 3.45107854450338 |  erot = 3.23625536313169 | epot = -21.0554260480417 | etot = -14.3680921404067
+989000  ekin = 2.83591404363756 |  erot = 2.20564156324817 | epot = -21.19499265416 | etot = -16.1534370472743
+990000  ekin = 2.79864389348437 |  erot = 1.83178426663539 | epot = -21.1880268304373 | etot = -16.5575986703175
+991000  ekin = 3.14781925181036 |  erot = 3.2078247180891 | epot = -21.1115234865128 | etot = -14.7558795166133
+992000  ekin = 3.30033725309946 |  erot = 2.62749912694387 | epot = -21.0030296251662 | etot = -15.0751932451229
+993000  ekin = 3.07374297249949 |  erot = 2.22697230616356 | epot = -20.9385586572609 | etot = -15.6378433785979
+994000  ekin = 3.21461776403449 |  erot = 2.80599707993708 | epot = -20.8790524582442 | etot = -14.8584376142727
+995000  ekin = 3.25071478747345 |  erot = 1.73415439498321 | epot = -20.8037804714002 | etot = -15.8189112889436
+996000  ekin = 3.07999632962569 |  erot = 3.18107550500824 | epot = -20.7805295335828 | etot = -14.5194576989488
+997000  ekin = 2.97118118001025 |  erot = 3.14046656474894 | epot = -20.7334885248756 | etot = -14.6218407801164
+998000  ekin = 3.09169861594907 |  erot = 1.99060706981745 | epot = -20.6553134096535 | etot = -15.573007723887
+999000  ekin = 2.07498130576584 |  erot = 2.75045972766921 | epot = -20.616091526295 | etot = -15.79065049286
+1000000  ekin = 2.07851119592057 |  erot = 2.11869313853035 | epot = -20.4539417072875 | etot = -16.2567373728366
+ 1000000  0.092378275   -1.3359709  0.057599499   -1.1484644 2.8477973e-05 
+Loop time of 38.201 on 1 procs for 1000000 steps with 16 atoms
+
+Performance: 22617.237 tau/day, 26177.358 timesteps/s
+98.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 27.344     | 27.344     | 27.344     |   0.0 | 71.58
+Bond    | 0.88043    | 0.88043    | 0.88043    |   0.0 |  2.30
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.2073     | 0.2073     | 0.2073     |   0.0 |  0.54
+Output  | 7e-06      | 7e-06      | 7e-06      |   0.0 |  0.00
+Modify  | 9.4379     | 9.4379     | 9.4379     |   0.0 | 24.71
+Other   |            | 0.331      |            |       |  0.87
+
+Nlocal:    16 ave 16 max 16 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    88 ave 88 max 88 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 88
+Ave neighs/atom = 5.5
+Ave special neighs/atom = 3.75
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:38
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4
new file mode 100644
index 0000000000..3010570379
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4
@@ -0,0 +1,1167 @@
+LAMMPS (18 Jun 2019)
+variable number	equal 2
+variable ofreq	equal 1000
+variable efreq	equal 1000
+variable T      equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex2
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  16 atoms
+  reading velocities ...
+  16 velocities
+  16 ellipsoids
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  13 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  4 = max # of 1-4 neighbors
+  6 = max # of special neighbors
+  special bonds CPU = 0.000189 secs
+  read_data CPU = 0.003505 secs
+
+set atom * mass 3.1575
+  16 settings made for mass
+
+group all type 1 4
+16 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna/fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
+pair_coeff * * oxdna/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna/stk     seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/stk     seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/hbond   seqav 0.0   8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+#fix 1 all nve/dot
+fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
+fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10
+fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
+
+run 1000000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.92828
+  ghost atom cutoff = 1.92828
+  binsize = 0.964142, bins = 42 42 42
+  5 neighbor lists, perpetual/occasional/extra = 5 0 0
+  (1) pair oxdna/excv, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+  (2) pair oxdna/stk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna/hbond, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna/xstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna/coaxstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -1.5402493 0.0070469125   -1.5332024 6.0760034e-06 
+1000  ekin = 1.34565986428024 |  erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292
+2000  ekin = 2.15911766687235 |  erot = 2.16031365874706 | epot = -24.4723177103698 | etot = -20.1528863847504
+3000  ekin = 3.26561948796015 |  erot = 2.75651822936605 | epot = -24.412573068346 | etot = -18.3904353510198
+4000  ekin = 1.92438809241066 |  erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038505
+5000  ekin = 1.35986357015476 |  erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979
+6000  ekin = 2.19432475124593 |  erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421
+7000  ekin = 2.65619274477635 |  erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883
+8000  ekin = 2.51333548501169 |  erot = 2.34649854571052 | epot = -24.0812769481836 | etot = -19.2214429174614
+9000  ekin = 2.24506493169711 |  erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514
+10000  ekin = 2.36632635249862 |  erot = 1.79592471761529 | epot = -23.9002627850602 | etot = -19.7380117149463
+11000  ekin = 2.03296432220126 |  erot = 1.687070009478 | epot = -23.8527188138995 | etot = -20.1326844822202
+12000  ekin = 2.65352743446956 |  erot = 2.50226345616878 | epot = -23.8480805937578 | etot = -18.6922897031194
+13000  ekin = 1.89067421214403 |  erot = 2.35043092595414 | epot = -23.7714712440931 | etot = -19.5303661059949
+14000  ekin = 1.90680463918722 |  erot = 2.127459870274 | epot = -23.7545354032947 | etot = -19.7202708938335
+15000  ekin = 2.40428667481004 |  erot = 2.06172433796653 | epot = -23.6726347642127 | etot = -19.2066237514361
+16000  ekin = 2.7510166356243 |  erot = 1.18896277635345 | epot = -23.5745121257654 | etot = -19.6345327137876
+17000  ekin = 2.44090826892662 |  erot = 2.38166706806442 | epot = -23.5888433865641 | etot = -18.766268049573
+18000  ekin = 2.16977970545217 |  erot = 2.46915729098831 | epot = -23.6023194416344 | etot = -18.9633824451939
+19000  ekin = 2.19378610033861 |  erot = 2.45183819484608 | epot = -23.5449084745393 | etot = -18.8992841793546
+20000  ekin = 2.07734013817241 |  erot = 1.81448496219961 | epot = -23.5782673056894 | etot = -19.6864422053173
+21000  ekin = 2.27781532351243 |  erot = 2.76369118136087 | epot = -23.5986545956161 | etot = -18.5571480907428
+22000  ekin = 2.69375785791379 |  erot = 1.86436952967315 | epot = -23.5521083325077 | etot = -18.9939809449208
+23000  ekin = 1.99952884103097 |  erot = 2.28032953163858 | epot = -23.4448504933921 | etot = -19.1649921207226
+24000  ekin = 2.19993258930349 |  erot = 2.97916455146846 | epot = -23.365299008021 | etot = -18.1862018672491
+25000  ekin = 2.28089469652686 |  erot = 2.97627567077201 | epot = -23.2873526827526 | etot = -18.0301823154537
+26000  ekin = 1.99390998801618 |  erot = 2.79250495479073 | epot = -23.1859723519608 | etot = -18.3995574091539
+27000  ekin = 2.00992865272585 |  erot = 2.66533768693446 | epot = -23.0781687640813 | etot = -18.402902424421
+28000  ekin = 2.00322172723407 |  erot = 2.36418499091004 | epot = -23.0032647032354 | etot = -18.6358579850913
+29000  ekin = 2.52361436071784 |  erot = 2.06140753694879 | epot = -22.9685706338047 | etot = -18.383548736138
+30000  ekin = 1.94969919616482 |  erot = 2.13601590002587 | epot = -22.8657664932105 | etot = -18.7800513970198
+31000  ekin = 1.81286761012387 |  erot = 2.31717861791922 | epot = -22.8372197907213 | etot = -18.7071735626782
+32000  ekin = 1.88389491638451 |  erot = 2.00512246825909 | epot = -22.9321024454487 | etot = -19.0430850608051
+33000  ekin = 1.78524470387102 |  erot = 1.83154598239148 | epot = -22.9538943248059 | etot = -19.3371036385434
+34000  ekin = 2.28023843988047 |  erot = 3.11357086039976 | epot = -23.0617618407572 | etot = -17.6679525404769
+35000  ekin = 2.88795920533174 |  erot = 1.81662227096288 | epot = -23.1342233361349 | etot = -18.4296418598403
+36000  ekin = 2.40018487148211 |  erot = 2.59182059399979 | epot = -23.2153198761915 | etot = -18.2233144107096
+37000  ekin = 2.22699211630433 |  erot = 1.73889017332476 | epot = -23.2291614908027 | etot = -19.2632792011736
+38000  ekin = 2.13593461964592 |  erot = 3.07590136326317 | epot = -23.1607724763685 | etot = -17.9489364934594
+39000  ekin = 2.08839393640823 |  erot = 2.80471150509565 | epot = -23.1352878747759 | etot = -18.242182433272
+40000  ekin = 2.94982054413846 |  erot = 2.19484102372242 | epot = -23.1842229043853 | etot = -18.0395613365244
+41000  ekin = 2.47855373480178 |  erot = 3.46795094832273 | epot = -23.1698888629099 | etot = -17.2233841797854
+42000  ekin = 2.57225931171306 |  erot = 3.11160980977123 | epot = -23.0914425999525 | etot = -17.4075734784682
+43000  ekin = 2.16695829201326 |  erot = 2.67063324875933 | epot = -22.9841690345739 | etot = -18.1465774938013
+44000  ekin = 2.3251045436594 |  erot = 3.31069456451417 | epot = -22.9099977707014 | etot = -17.2741986625278
+45000  ekin = 1.8593572517472 |  erot = 3.48256913429863 | epot = -22.7853293556222 | etot = -17.4434029695763
+46000  ekin = 2.59906260222482 |  erot = 2.2320785378511 | epot = -22.67184319375 | etot = -17.8407020536741
+47000  ekin = 1.9041935097682 |  erot = 3.39352467596442 | epot = -22.5624536061979 | etot = -17.2647354204653
+48000  ekin = 2.46191536162938 |  erot = 2.50024189038396 | epot = -22.5888330081063 | etot = -17.626675756093
+49000  ekin = 3.18008619674965 |  erot = 2.18329398142911 | epot = -22.6110647388653 | etot = -17.2476845606865
+50000  ekin = 2.92380640638808 |  erot = 1.5483538313346 | epot = -22.6682279672282 | etot = -18.1960677295055
+51000  ekin = 2.86729503225236 |  erot = 2.67529217516738 | epot = -22.6748886664557 | etot = -17.132301459036
+52000  ekin = 2.30283827457731 |  erot = 1.82645474029553 | epot = -22.6607030819086 | etot = -18.5314100670358
+53000  ekin = 3.18697616339313 |  erot = 1.67211265049679 | epot = -22.7158951183044 | etot = -17.8568063044145
+54000  ekin = 2.63274995193146 |  erot = 1.96664130685844 | epot = -22.7877787224364 | etot = -18.1883874636465
+55000  ekin = 3.18311630681888 |  erot = 2.85127254864952 | epot = -22.8390589862477 | etot = -16.8046701307793
+56000  ekin = 2.55275960671527 |  erot = 3.05720384772627 | epot = -22.8187750450683 | etot = -17.2088115906267
+57000  ekin = 2.43682051944963 |  erot = 3.45782031837861 | epot = -22.7770565571277 | etot = -16.8824157192995
+58000  ekin = 1.93888380963701 |  erot = 2.51321017005842 | epot = -22.7135987564736 | etot = -18.2615047767781
+59000  ekin = 2.5584899615086 |  erot = 3.52166542523796 | epot = -22.6623202639297 | etot = -16.5821648771831
+60000  ekin = 2.80661395039301 |  erot = 2.89055248290059 | epot = -22.5801959967487 | etot = -16.8830295634551
+61000  ekin = 2.68598657973729 |  erot = 2.54741083070049 | epot = -22.4806361765055 | etot = -17.2472387660677
+62000  ekin = 2.74493324548126 |  erot = 2.23648307303268 | epot = -22.4129547813458 | etot = -17.4315384628319
+63000  ekin = 2.65627195091608 |  erot = 2.46107949280746 | epot = -22.3986334001314 | etot = -17.2812819564079
+64000  ekin = 2.12379240032878 |  erot = 2.79203441675508 | epot = -22.3495990435982 | etot = -17.4337722265143
+65000  ekin = 1.86782238979936 |  erot = 2.70277079938775 | epot = -22.3710220966341 | etot = -17.800428907447
+66000  ekin = 2.74983103317414 |  erot = 1.93532287297328 | epot = -22.3642892005435 | etot = -17.6791352943961
+67000  ekin = 2.51092055125345 |  erot = 2.46618624666164 | epot = -22.3997780561407 | etot = -17.4226712582257
+68000  ekin = 2.95469759114172 |  erot = 1.97026833535316 | epot = -22.465077041847 | etot = -17.5401111153521
+69000  ekin = 2.60179538487173 |  erot = 2.27022574694886 | epot = -22.4013876082186 | etot = -17.529366476398
+70000  ekin = 2.38624525335423 |  erot = 2.82124637267728 | epot = -22.3329612644329 | etot = -17.1254696384013
+71000  ekin = 2.62641919853461 |  erot = 2.89332429923839 | epot = -22.3324946257813 | etot = -16.8127511280083
+72000  ekin = 2.93199679301318 |  erot = 2.83600213853038 | epot = -22.4418753486332 | etot = -16.6738764170897
+73000  ekin = 2.20521324648382 |  erot = 3.0506384171445 | epot = -22.5078076718832 | etot = -17.2519560082549
+74000  ekin = 2.16594519672766 |  erot = 2.82993872672918 | epot = -22.5187768617569 | etot = -17.5228929383001
+75000  ekin = 1.52753824412461 |  erot = 1.91758574309003 | epot = -22.6434864113427 | etot = -19.198362424128
+76000  ekin = 1.89477517532868 |  erot = 2.83145375092217 | epot = -22.7507099037207 | etot = -18.0244809774699
+77000  ekin = 2.84722966394523 |  erot = 3.20523918524771 | epot = -22.8263123696514 | etot = -16.7738435204585
+78000  ekin = 2.44900478430451 |  erot = 2.80964787966682 | epot = -22.8119237303111 | etot = -17.5532710663397
+79000  ekin = 2.16549328835506 |  erot = 1.67531288307153 | epot = -22.8278994273521 | etot = -18.9870932559255
+80000  ekin = 2.38929173610466 |  erot = 2.58355997375491 | epot = -22.7453472674483 | etot = -17.7724955575887
+81000  ekin = 2.74182188148999 |  erot = 1.92580771183151 | epot = -22.6872721828913 | etot = -18.0196425895698
+82000  ekin = 1.90254633515813 |  erot = 1.70958501101745 | epot = -22.5904815431895 | etot = -18.9783501970139
+83000  ekin = 1.63862423461032 |  erot = 1.87668722448406 | epot = -22.5030898166236 | etot = -18.9877783575292
+84000  ekin = 1.65768128899531 |  erot = 2.10186039233844 | epot = -22.4199436013011 | etot = -18.6604019199674
+85000  ekin = 2.40787065796921 |  erot = 2.04965431830703 | epot = -22.3401854879212 | etot = -17.882660511645
+86000  ekin = 2.51073542405177 |  erot = 1.79768841940749 | epot = -22.3948638623201 | etot = -18.0864400188608
+87000  ekin = 2.13729284484532 |  erot = 1.97886338867606 | epot = -22.4457225556767 | etot = -18.3295663221553
+88000  ekin = 1.7511616822056 |  erot = 2.36434608342924 | epot = -22.4232555875236 | etot = -18.3077478218887
+89000  ekin = 1.85498863251071 |  erot = 3.29466014836527 | epot = -22.4615925106509 | etot = -17.3119437297749
+90000  ekin = 2.22730928223451 |  erot = 2.36761183779185 | epot = -22.5498488806969 | etot = -17.9549277606706
+91000  ekin = 2.40026068010467 |  erot = 3.1312454261103 | epot = -22.5445138059197 | etot = -17.0130076997047
+92000  ekin = 2.69184894487886 |  erot = 3.01111638487596 | epot = -22.5488335054242 | etot = -16.8458681756693
+93000  ekin = 3.04452081584098 |  erot = 3.0289315825034 | epot = -22.4857514998612 | etot = -16.4122991015169
+94000  ekin = 3.21054020599498 |  erot = 1.87554208928457 | epot = -22.58235617796 | etot = -17.4962738826805
+95000  ekin = 3.49164555041805 |  erot = 2.89107259754101 | epot = -22.651746211573 | etot = -16.2690280636139
+96000  ekin = 2.8961145983777 |  erot = 2.38403691628048 | epot = -22.6376886129393 | etot = -17.3575370982811
+97000  ekin = 1.94001816357315 |  erot = 2.09603205774619 | epot = -22.6212143095229 | etot = -18.5851640882036
+98000  ekin = 2.21812472183551 |  erot = 3.66512951907029 | epot = -22.5400207863669 | etot = -16.6567665454611
+99000  ekin = 1.96304801418099 |  erot = 2.78092002528644 | epot = -22.4500077741119 | etot = -17.7060397346444
+100000  ekin = 1.78146596589238 |  erot = 2.66087063973067 | epot = -22.3806285021859 | etot = -17.9382918965629
+101000  ekin = 2.13576431486591 |  erot = 2.39189697670582 | epot = -22.3671198416411 | etot = -17.8394585500694
+102000  ekin = 1.54265458925823 |  erot = 2.31301627489861 | epot = -22.3596033820568 | etot = -18.5039325179
+103000  ekin = 1.6493299781162 |  erot = 2.82700146777614 | epot = -22.4044472055819 | etot = -17.9281157596895
+104000  ekin = 1.88425130865015 |  erot = 3.36695629589132 | epot = -22.4614117565727 | etot = -17.2102041520312
+105000  ekin = 2.0873628063424 |  erot = 1.99902589912497 | epot = -22.4857870795246 | etot = -18.3993983740572
+106000  ekin = 2.85192200005481 |  erot = 1.96124421177818 | epot = -22.4885148263279 | etot = -17.6753486144949
+107000  ekin = 2.27699301124082 |  erot = 1.54572940373457 | epot = -22.4328687856414 | etot = -18.610146370666
+108000  ekin = 2.43341212242248 |  erot = 1.7101452395327 | epot = -22.4750159709763 | etot = -18.3314586090212
+109000  ekin = 2.3240302459673 |  erot = 2.92730273400661 | epot = -22.4544447404649 | etot = -17.203111760491
+110000  ekin = 2.75939007795593 |  erot = 2.3726124845783 | epot = -22.4066316113363 | etot = -17.2746290488021
+111000  ekin = 2.30202775259985 |  erot = 2.09098171366697 | epot = -22.340628179725 | etot = -17.9476187134581
+112000  ekin = 2.89672803093986 |  erot = 1.84536318388285 | epot = -22.189229344937 | etot = -17.4471381301143
+113000  ekin = 2.802868120203 |  erot = 1.68317583122193 | epot = -22.1739192926257 | etot = -17.6878753412008
+114000  ekin = 3.41134331362353 |  erot = 2.66279011393036 | epot = -22.2993892060878 | etot = -16.2252557785339
+115000  ekin = 3.04096848543598 |  erot = 1.72164164793761 | epot = -22.3101669297006 | etot = -17.547556796327
+116000  ekin = 3.18249263106367 |  erot = 3.21872780579631 | epot = -22.3766120310369 | etot = -15.975391594177
+117000  ekin = 3.04033644338918 |  erot = 2.4163277414929 | epot = -22.3406101341932 | etot = -16.8839459493111
+118000  ekin = 3.2297663279461 |  erot = 1.46870208555873 | epot = -22.262910646297 | etot = -17.5644422327922
+119000  ekin = 2.35815331598994 |  erot = 3.07464675916892 | epot = -22.21629705762 | etot = -16.7834969824611
+120000  ekin = 1.93901604028919 |  erot = 2.21087803685818 | epot = -22.1596747789505 | etot = -18.0097807018031
+121000  ekin = 1.94791988346889 |  erot = 3.06697908719322 | epot = -22.1473490758084 | etot = -17.1324501051462
+122000  ekin = 1.69642311218451 |  erot = 1.71065948591522 | epot = -22.235021693017 | etot = -18.8279390949172
+123000  ekin = 1.74537927001903 |  erot = 2.31042772730644 | epot = -22.3250546948603 | etot = -18.2692476975348
+124000  ekin = 2.74229806685692 |  erot = 1.94346011848795 | epot = -22.3376426377462 | etot = -17.6518844524013
+125000  ekin = 2.77628031613761 |  erot = 1.95737420539167 | epot = -22.3561899601979 | etot = -17.6225354386686
+126000  ekin = 2.05898577806786 |  erot = 1.47493157618749 | epot = -22.3918669376121 | etot = -18.8579495833568
+127000  ekin = 1.88620727578863 |  erot = 1.58698481884328 | epot = -22.3753405588623 | etot = -18.9021484642304
+128000  ekin = 1.65027256647601 |  erot = 1.87589048163674 | epot = -22.3576574967822 | etot = -18.8314944486694
+129000  ekin = 2.51771860981078 |  erot = 2.38745668871875 | epot = -22.3622404512641 | etot = -17.4570651527346
+130000  ekin = 1.60778116741171 |  erot = 2.81983062254802 | epot = -22.3043401463426 | etot = -17.8767283563829
+131000  ekin = 2.27966529707091 |  erot = 2.29465997580789 | epot = -22.1860056729234 | etot = -17.6116804000446
+132000  ekin = 2.94605151024306 |  erot = 2.34727265039698 | epot = -22.1004107829512 | etot = -16.8070866223112
+133000  ekin = 2.00184520718143 |  erot = 2.13597622566089 | epot = -22.0860804435183 | etot = -17.948259010676
+134000  ekin = 1.54536260297594 |  erot = 2.86019181856985 | epot = -22.0324797134652 | etot = -17.6269252919194
+135000  ekin = 1.7899169229158 |  erot = 2.40585579784188 | epot = -22.0564792277569 | etot = -17.8607065069992
+136000  ekin = 1.63315069688348 |  erot = 2.13968964990471 | epot = -22.0645410751455 | etot = -18.2917007283573
+137000  ekin = 2.36475220491125 |  erot = 1.93075105476848 | epot = -22.101884847306 | etot = -17.8063815876262
+138000  ekin = 2.9554682114977 |  erot = 1.58329215843879 | epot = -22.158920719349 | etot = -17.6201603494125
+139000  ekin = 3.18559985564368 |  erot = 2.24978247982886 | epot = -22.2766713145625 | etot = -16.84128897909
+140000  ekin = 2.25331500051846 |  erot = 3.04264261269698 | epot = -22.4413209794807 | etot = -17.1453633662653
+141000  ekin = 1.8939664036255 |  erot = 3.12730191483887 | epot = -22.6943708703895 | etot = -17.6731025519251
+142000  ekin = 2.48698722341786 |  erot = 2.50204475841097 | epot = -22.8022645411412 | etot = -17.8132325593124
+143000  ekin = 2.39031114354901 |  erot = 2.72027514737474 | epot = -22.7789363640121 | etot = -17.6683500730884
+144000  ekin = 1.93009742932803 |  erot = 2.68112648713777 | epot = -22.6600942975092 | etot = -18.0488703810434
+145000  ekin = 1.81543048110687 |  erot = 1.73927524532866 | epot = -22.6290694904769 | etot = -19.0743637640413
+146000  ekin = 2.4125202126428 |  erot = 2.0856902293417 | epot = -22.560764077018 | etot = -18.0625536350335
+147000  ekin = 1.44642974398304 |  erot = 1.86921415702345 | epot = -22.4437745695725 | etot = -19.128130668566
+148000  ekin = 1.94224767107089 |  erot = 2.57935525538892 | epot = -22.4110987100046 | etot = -17.8894957835448
+149000  ekin = 2.03195649040454 |  erot = 3.31786202502786 | epot = -22.312227106758 | etot = -16.9624085913256
+150000  ekin = 2.47792894576431 |  erot = 2.68612874200302 | epot = -22.1392843642772 | etot = -16.9752266765099
+151000  ekin = 2.75692645092955 |  erot = 1.88122565848133 | epot = -21.9329416416722 | etot = -17.2947895322613
+152000  ekin = 2.7753834344323 |  erot = 1.78115734250796 | epot = -21.745072490984 | etot = -17.1885317140438
+153000  ekin = 3.09316888168833 |  erot = 1.80744228044955 | epot = -21.6451473427313 | etot = -16.7445361805934
+154000  ekin = 2.31433640945477 |  erot = 2.19304386678896 | epot = -21.5946356595636 | etot = -17.0872553833199
+155000  ekin = 1.94169881401553 |  erot = 2.67959698479411 | epot = -21.6941053409436 | etot = -17.0728095421339
+156000  ekin = 2.69151609119638 |  erot = 2.25048211983205 | epot = -21.7610571974251 | etot = -16.8190589863966
+157000  ekin = 3.89507004263776 |  erot = 2.74501587672577 | epot = -21.8157728797742 | etot = -15.1756869604107
+158000  ekin = 2.88173407476086 |  erot = 2.69702262693026 | epot = -21.8854957137509 | etot = -16.3067390120597
+159000  ekin = 3.15173323195919 |  erot = 2.61743473710129 | epot = -21.8245251626835 | etot = -16.055357193623
+160000  ekin = 2.54983562435716 |  erot = 3.26037467643908 | epot = -21.8527884226329 | etot = -16.0425781218366
+161000  ekin = 2.47569624391789 |  erot = 2.44418416527208 | epot = -21.7973550812186 | etot = -16.8774746720287
+162000  ekin = 2.9422872213738 |  erot = 2.59784970938383 | epot = -21.7813251561028 | etot = -16.2411882253452
+163000  ekin = 3.25812805712343 |  erot = 2.2523933100784 | epot = -21.820089307521 | etot = -16.3095679403192
+164000  ekin = 3.52786799143084 |  erot = 2.22392713421413 | epot = -21.7646946348872 | etot = -16.0128995092422
+165000  ekin = 2.47839548873417 |  erot = 2.58744140761171 | epot = -21.679095294504 | etot = -16.6132583981582
+166000  ekin = 2.14435847552791 |  erot = 3.04732688845808 | epot = -21.6219995979976 | etot = -16.4303142340116
+167000  ekin = 2.77664659649902 |  erot = 2.89037999868329 | epot = -21.5339928834654 | etot = -15.8669662882831
+168000  ekin = 1.74464407802389 |  erot = 2.78052653338967 | epot = -21.4288999288374 | etot = -16.9037293174239
+169000  ekin = 1.80689129093329 |  erot = 2.46391033708927 | epot = -21.4128285618694 | etot = -17.1420269338468
+170000  ekin = 1.6949814594151 |  erot = 2.88911238881154 | epot = -21.4319269866203 | etot = -16.8478331383937
+171000  ekin = 2.15326316196645 |  erot = 1.61346547801869 | epot = -21.2861470779283 | etot = -17.5194184379432
+172000  ekin = 1.67904916339532 |  erot = 2.36509147316375 | epot = -21.1250864759441 | etot = -17.080945839385
+173000  ekin = 2.05349972960735 |  erot = 2.1886466510775 | epot = -21.0744450592631 | etot = -16.8322986785782
+174000  ekin = 2.49402795941962 |  erot = 3.10392317000879 | epot = -20.9332609664624 | etot = -15.335309837034
+175000  ekin = 2.60611029063986 |  erot = 2.90993176119182 | epot = -20.8533230180668 | etot = -15.3372809662352
+176000  ekin = 2.14535974511637 |  erot = 2.67710511021539 | epot = -20.8508037764829 | etot = -16.0283389211511
+177000  ekin = 2.82654664242577 |  erot = 2.80647819657321 | epot = -20.9303681620826 | etot = -15.2973433230836
+178000  ekin = 3.17006270723388 |  erot = 1.88204403688962 | epot = -21.0665744865168 | etot = -16.0144677423933
+179000  ekin = 2.33834827123178 |  erot = 2.84870047825869 | epot = -21.1082901606943 | etot = -15.9212414112039
+180000  ekin = 2.39362550925045 |  erot = 2.94575326168227 | epot = -21.1089731290028 | etot = -15.7695943580701
+181000  ekin = 2.78703231260152 |  erot = 3.29998898392537 | epot = -21.0761138110654 | etot = -14.9890925145385
+182000  ekin = 3.02338391239199 |  erot = 2.32533107462881 | epot = -21.0444377426861 | etot = -15.6957227556653
+183000  ekin = 2.44126401356994 |  erot = 2.19853056632819 | epot = -20.8846280234405 | etot = -16.2448334435424
+184000  ekin = 2.56448211253962 |  erot = 2.77267067014066 | epot = -20.6657911214549 | etot = -15.3286383387746
+185000  ekin = 2.16427057092672 |  erot = 1.95880146934286 | epot = -20.5647658775173 | etot = -16.4416938372477
+186000  ekin = 2.06536030915311 |  erot = 3.14593463137772 | epot = -20.4537584304771 | etot = -15.2424634899463
+187000  ekin = 2.43846121057803 |  erot = 1.93593042270703 | epot = -20.4775765627296 | etot = -16.1031849294445
+188000  ekin = 2.28827356508696 |  erot = 2.89699235589217 | epot = -20.6028880527163 | etot = -15.4176221317372
+189000  ekin = 1.67206333515898 |  erot = 3.05807378739729 | epot = -20.6184572736204 | etot = -15.8883201510642
+190000  ekin = 1.96995062226968 |  erot = 2.94301967439401 | epot = -20.6150380630742 | etot = -15.7020677664105
+191000  ekin = 2.31558303301195 |  erot = 2.65062200614568 | epot = -20.5845049099943 | etot = -15.6182998708367
+192000  ekin = 3.58105122568799 |  erot = 2.89866835149675 | epot = -20.555036456006 | etot = -14.0753168788213
+193000  ekin = 2.69738971383614 |  erot = 3.08390984677749 | epot = -20.5718609412494 | etot = -14.7905613806358
+194000  ekin = 2.65963556416735 |  erot = 2.28486501061268 | epot = -20.4488832942326 | etot = -15.5043827194526
+195000  ekin = 1.85289053427901 |  erot = 2.65318671222087 | epot = -20.3816844231208 | etot = -15.8756071766209
+196000  ekin = 2.28257181147918 |  erot = 2.31175601065462 | epot = -20.4051132325268 | etot = -15.810785410393
+197000  ekin = 2.49770460330585 |  erot = 2.55587879440511 | epot = -20.4716020539923 | etot = -15.4180186562814
+198000  ekin = 2.01700960777427 |  erot = 1.51922008609382 | epot = -20.4907970823156 | etot = -16.9545673884475
+199000  ekin = 1.50027537520987 |  erot = 2.19604462463446 | epot = -20.5138434458212 | etot = -16.8175234459769
+200000  ekin = 1.64850512926723 |  erot = 2.4596633548257 | epot = -20.4934420686449 | etot = -16.385273584552
+201000  ekin = 2.62997533994907 |  erot = 2.61637339049483 | epot = -20.5569645618355 | etot = -15.3106158313916
+202000  ekin = 2.3089517547524 |  erot = 2.5565329388766 | epot = -20.6262537118088 | etot = -15.7607690181798
+203000  ekin = 1.64768887888551 |  erot = 2.11556417528285 | epot = -20.6617888215465 | etot = -16.8985357673782
+204000  ekin = 2.01924097320136 |  erot = 1.97748949636931 | epot = -20.7002685556682 | etot = -16.7035380860975
+205000  ekin = 2.97656554045711 |  erot = 3.25408007971553 | epot = -20.9425038008424 | etot = -14.7118581806698
+206000  ekin = 2.56613069661945 |  erot = 2.21624244224461 | epot = -21.0621833598182 | etot = -16.2798102209542
+207000  ekin = 3.44850636848559 |  erot = 2.48816050856267 | epot = -21.2038849430867 | etot = -15.2672180660384
+208000  ekin = 2.54208934028226 |  erot = 2.22605232144502 | epot = -21.3476404533667 | etot = -16.5794987916394
+209000  ekin = 3.84151461096732 |  erot = 2.16534559513903 | epot = -21.4932373455843 | etot = -15.486377139478
+210000  ekin = 3.06873591712904 |  erot = 2.24760815652574 | epot = -21.6427793540355 | etot = -16.3264352803807
+211000  ekin = 1.64176280869923 |  erot = 2.17721976802011 | epot = -21.8130439048272 | etot = -17.9940613281078
+212000  ekin = 2.5985934050661 |  erot = 2.41520703335869 | epot = -21.9964648294563 | etot = -16.9826643910315
+213000  ekin = 2.51136104390039 |  erot = 1.99503544560738 | epot = -22.161492842604 | etot = -17.6550963530962
+214000  ekin = 2.77089845962619 |  erot = 3.17247228684199 | epot = -22.208715104286 | etot = -16.2653443578179
+215000  ekin = 2.53408528186206 |  erot = 1.84963848601798 | epot = -22.1148567901871 | etot = -17.7311330223071
+216000  ekin = 2.52671619876928 |  erot = 2.77873014449688 | epot = -22.1370884570131 | etot = -16.8316421137469
+217000  ekin = 2.50171921508545 |  erot = 1.89238935467003 | epot = -22.226079201001 | etot = -17.8319706312455
+218000  ekin = 2.43936294263937 |  erot = 2.41974828067303 | epot = -22.2447049583244 | etot = -17.385593735012
+219000  ekin = 2.30221269367205 |  erot = 2.65120674162376 | epot = -22.2807164841742 | etot = -17.3272970488784
+220000  ekin = 1.70065256620687 |  erot = 2.34758543213915 | epot = -22.2809933538228 | etot = -18.2327553554768
+221000  ekin = 2.09298237125575 |  erot = 2.47886481595909 | epot = -22.267957001012 | etot = -17.6961098137972
+222000  ekin = 1.58469709510937 |  erot = 2.14490786301286 | epot = -22.1867412404881 | etot = -18.4571362823659
+223000  ekin = 1.83926923346352 |  erot = 1.89456034969536 | epot = -22.131893392038 | etot = -18.3980638088791
+224000  ekin = 2.59583657132575 |  erot = 2.93869915115497 | epot = -22.1425986650605 | etot = -16.6080629425798
+225000  ekin = 3.29351563254165 |  erot = 2.8433953581414 | epot = -22.12757310355 | etot = -15.9906621128669
+226000  ekin = 3.03135339447922 |  erot = 2.08293143143602 | epot = -22.15283624886 | etot = -17.0385514229448
+227000  ekin = 2.50176282992082 |  erot = 3.15084128846394 | epot = -22.2250438959744 | etot = -16.5724397775897
+228000  ekin = 2.32013498351673 |  erot = 2.67554406359439 | epot = -22.3177515383563 | etot = -17.3220724912452
+229000  ekin = 2.89545450975319 |  erot = 2.90735055857068 | epot = -22.4361496683348 | etot = -16.6333446000109
+230000  ekin = 2.28321229485933 |  erot = 3.48420465632866 | epot = -22.548785995051 | etot = -16.781369043863
+231000  ekin = 2.0778632375453 |  erot = 3.10673973696436 | epot = -22.5896609633152 | etot = -17.4050579888055
+232000  ekin = 2.1202374109541 |  erot = 1.98747810033065 | epot = -22.5738924334392 | etot = -18.4661769221544
+233000  ekin = 2.33571877855589 |  erot = 2.83585090202738 | epot = -22.5402065195541 | etot = -17.3686368389708
+234000  ekin = 2.10578223747154 |  erot = 2.07381218733635 | epot = -22.5507693150833 | etot = -18.3711748902754
+235000  ekin = 2.44321041214394 |  erot = 2.80846352304318 | epot = -22.5606929563186 | etot = -17.3090190211315
+236000  ekin = 2.93630791731799 |  erot = 3.0631591853173 | epot = -22.4860653874722 | etot = -16.4865982848369
+237000  ekin = 3.21264879506079 |  erot = 3.26866508478298 | epot = -22.3683553437862 | etot = -15.8870414639424
+238000  ekin = 2.46595539123277 |  erot = 2.32502019506664 | epot = -22.3144456769666 | etot = -17.5234700906672
+239000  ekin = 2.10325864915823 |  erot = 2.47631139904042 | epot = -22.3011392921811 | etot = -17.7215692439825
+240000  ekin = 1.77270999777839 |  erot = 2.60141429112664 | epot = -22.2344206081543 | etot = -17.8602963192493
+241000  ekin = 1.94952922244078 |  erot = 1.39715216866764 | epot = -22.2207225048761 | etot = -18.8740411137677
+242000  ekin = 3.05687991591411 |  erot = 2.00862394928705 | epot = -22.2213200390944 | etot = -17.1558161738932
+243000  ekin = 2.86735711945299 |  erot = 1.79948118674678 | epot = -22.2697610280427 | etot = -17.6029227218429
+244000  ekin = 2.00525854269389 |  erot = 2.36445341214555 | epot = -22.2726788994494 | etot = -17.90296694461
+245000  ekin = 2.28011102404838 |  erot = 2.787005205328 | epot = -22.2995433574618 | etot = -17.2324271280854
+246000  ekin = 2.06819738789813 |  erot = 2.24624952782285 | epot = -22.2551680110138 | etot = -17.9407210952928
+247000  ekin = 1.69964711256213 |  erot = 3.22260619239827 | epot = -22.1916408256116 | etot = -17.2693875206512
+248000  ekin = 1.92997585194759 |  erot = 3.61155944514373 | epot = -22.0096484177853 | etot = -16.4681131206939
+249000  ekin = 2.16278530892653 |  erot = 3.27771891456709 | epot = -21.8856058980727 | etot = -16.4451016745791
+250000  ekin = 2.32204054211024 |  erot = 2.46317574116847 | epot = -21.8028762710592 | etot = -17.0176599877804
+251000  ekin = 1.23768964067254 |  erot = 2.24150533762101 | epot = -21.763065707404 | etot = -18.2838707291104
+252000  ekin = 1.79818833522214 |  erot = 2.12556386664128 | epot = -21.7586349357285 | etot = -17.8348827338651
+253000  ekin = 2.12809689846393 |  erot = 2.59685639208402 | epot = -21.7226495687758 | etot = -16.9976962782278
+254000  ekin = 2.46813261968532 |  erot = 2.00391812662869 | epot = -21.7113918037362 | etot = -17.2393410574222
+255000  ekin = 2.3156672908729 |  erot = 2.03619058028117 | epot = -21.7265453183257 | etot = -17.3746874471716
+256000  ekin = 2.87223929491326 |  erot = 2.61790933826624 | epot = -21.659332511914 | etot = -16.1691838787345
+257000  ekin = 2.85756762932927 |  erot = 2.081746739162 | epot = -21.6161821054731 | etot = -16.6768677369819
+258000  ekin = 2.06111021157734 |  erot = 2.32748664972428 | epot = -21.5132485706727 | etot = -17.124651709371
+259000  ekin = 2.23305784057759 |  erot = 2.88843859953735 | epot = -21.5040039667855 | etot = -16.3825075266705
+260000  ekin = 2.49862397932476 |  erot = 2.38336885848389 | epot = -21.488210637319 | etot = -16.6062177995103
+261000  ekin = 2.09280296934734 |  erot = 2.39632540029205 | epot = -21.4325331777953 | etot = -16.9434048081559
+262000  ekin = 2.33576913564289 |  erot = 2.67273419354397 | epot = -21.3832241450035 | etot = -16.3747208158166
+263000  ekin = 2.20536189489354 |  erot = 2.71530627040565 | epot = -21.4329409070981 | etot = -16.5122727417989
+264000  ekin = 2.2858247573423 |  erot = 2.76839346219664 | epot = -21.39310844316 | etot = -16.338890223621
+265000  ekin = 1.70928536820409 |  erot = 1.79395423442894 | epot = -21.2682341921474 | etot = -17.7649945895144
+266000  ekin = 2.48721735474525 |  erot = 2.08745460533224 | epot = -21.1746995817337 | etot = -16.6000276216562
+267000  ekin = 2.69283567987773 |  erot = 2.10301910407211 | epot = -21.1705161290062 | etot = -16.3746613450564
+268000  ekin = 3.00000233743719 |  erot = 2.80954585635721 | epot = -21.164752112651 | etot = -15.3552039188566
+269000  ekin = 3.50713810468527 |  erot = 2.35763817348003 | epot = -21.1537110688984 | etot = -15.2889347907331
+270000  ekin = 3.50686942248863 |  erot = 1.86462765875888 | epot = -21.1925508822801 | etot = -15.8210538010326
+271000  ekin = 3.57026082273992 |  erot = 2.08172467795384 | epot = -21.2775817182941 | etot = -15.6255962176003
+272000  ekin = 2.4484752533773 |  erot = 3.08466485039761 | epot = -21.3619851902072 | etot = -15.8288450864322
+273000  ekin = 2.39748176307241 |  erot = 3.13355050446718 | epot = -21.4386234252579 | etot = -15.9075911577183
+274000  ekin = 2.48208144431863 |  erot = 2.00552494041967 | epot = -21.4476232953882 | etot = -16.9600169106499
+275000  ekin = 2.48721081149369 |  erot = 3.05413598233603 | epot = -21.4713984309062 | etot = -15.9300516370765
+276000  ekin = 2.82709589676966 |  erot = 2.88384306577856 | epot = -21.4434590118161 | etot = -15.7325200492679
+277000  ekin = 2.23479555963313 |  erot = 2.20310851955638 | epot = -21.3883073251199 | etot = -16.9504032459304
+278000  ekin = 2.81418916407429 |  erot = 3.24537052192613 | epot = -21.3155364074003 | etot = -15.2559767213999
+279000  ekin = 2.57366525203699 |  erot = 1.81705578305929 | epot = -21.2862101233851 | etot = -16.8954890882888
+280000  ekin = 2.41063464320149 |  erot = 1.76282693004731 | epot = -21.2549625280961 | etot = -17.0815009548473
+281000  ekin = 2.58126226070487 |  erot = 2.29258221702166 | epot = -21.306394928225 | etot = -16.4325504504985
+282000  ekin = 3.02016903398222 |  erot = 2.43094523890341 | epot = -21.4340900724633 | etot = -15.9829757995777
+283000  ekin = 2.59269149790331 |  erot = 2.11330689541033 | epot = -21.6296517079942 | etot = -16.9236533146806
+284000  ekin = 2.51704243107537 |  erot = 3.13156683036761 | epot = -21.7452694753527 | etot = -16.0966602139097
+285000  ekin = 2.4236537221525 |  erot = 1.77228258125507 | epot = -21.8557019037769 | etot = -17.6597656003693
+286000  ekin = 1.9446719552166 |  erot = 2.0366097411672 | epot = -21.901435736722 | etot = -17.9201540403382
+287000  ekin = 2.56319670376172 |  erot = 2.60867050510166 | epot = -21.90675099349 | etot = -16.7348837846266
+288000  ekin = 2.19574207425738 |  erot = 1.69805542160023 | epot = -21.8143855675961 | etot = -17.9205880717385
+289000  ekin = 2.35326278833027 |  erot = 1.65840109676146 | epot = -21.6976038565284 | etot = -17.6859399714367
+290000  ekin = 2.3519456177505 |  erot = 1.99444238353744 | epot = -21.6551012116075 | etot = -17.3087132103195
+291000  ekin = 1.48585281531715 |  erot = 2.66475825861554 | epot = -21.56036793472 | etot = -17.4097568607873
+292000  ekin = 2.10739944756451 |  erot = 2.42809824662638 | epot = -21.4451596117638 | etot = -16.9096619175729
+293000  ekin = 2.11618090223716 |  erot = 1.86694554151198 | epot = -21.3593625692767 | etot = -17.3762361255276
+294000  ekin = 2.06078090566332 |  erot = 2.13941873359476 | epot = -21.2326233100941 | etot = -17.032423670836
+295000  ekin = 2.11467178034793 |  erot = 2.3267343667518 | epot = -21.1123588667461 | etot = -16.6709527196464
+296000  ekin = 1.53087058859331 |  erot = 2.94008409149153 | epot = -21.2112197533848 | etot = -16.7402650732999
+297000  ekin = 2.52732986791196 |  erot = 2.18380855337858 | epot = -21.1955190508786 | etot = -16.4843806295881
+298000  ekin = 1.89033945823196 |  erot = 2.02521913176001 | epot = -21.2593750718296 | etot = -17.3438164818376
+299000  ekin = 1.87142873048436 |  erot = 1.66404563221549 | epot = -21.2919162310488 | etot = -17.7564418683489
+300000  ekin = 2.23872615546788 |  erot = 1.50807257618897 | epot = -21.3339204593826 | etot = -17.5871217277258
+301000  ekin = 1.99965506724558 |  erot = 2.00145094516844 | epot = -21.4707589194325 | etot = -17.4696529070184
+302000  ekin = 1.76370349732521 |  erot = 2.23787708901487 | epot = -21.5675275978257 | etot = -17.5659470114856
+303000  ekin = 2.69610887251788 |  erot = 1.6995722142974 | epot = -21.5563765448092 | etot = -17.1606954579939
+304000  ekin = 2.55447143501921 |  erot = 2.02060813090349 | epot = -21.5692327321341 | etot = -16.9941531662114
+305000  ekin = 2.38230604232717 |  erot = 2.31489374428114 | epot = -21.5335950166329 | etot = -16.8363952300246
+306000  ekin = 2.07785475765118 |  erot = 2.4523066068597 | epot = -21.4550895345847 | etot = -16.9249281700738
+307000  ekin = 3.17130424567278 |  erot = 3.29574614566806 | epot = -21.4151535289883 | etot = -14.9481031376474
+308000  ekin = 3.40959217051674 |  erot = 2.68389483402973 | epot = -21.4778643688409 | etot = -15.3843773642944
+309000  ekin = 2.36068264180093 |  erot = 2.91715332823342 | epot = -21.5794336507741 | etot = -16.3015976807398
+310000  ekin = 2.4995235722922 |  erot = 2.36028950896138 | epot = -21.5982142524176 | etot = -16.738401171164
+311000  ekin = 2.53288726180906 |  erot = 2.29596940545851 | epot = -21.6418553661547 | etot = -16.8129986988871
+312000  ekin = 2.05123272208704 |  erot = 2.92023923411834 | epot = -21.7377547517075 | etot = -16.7662827955022
+313000  ekin = 1.80834719374888 |  erot = 2.29357283142125 | epot = -21.7993116362532 | etot = -17.6973916110831
+314000  ekin = 2.30684015099018 |  erot = 2.20859462712272 | epot = -21.8029398081388 | etot = -17.2875050300259
+315000  ekin = 1.86413924486173 |  erot = 2.14748794238475 | epot = -21.8550418960799 | etot = -17.8434147088335
+316000  ekin = 2.20558056533516 |  erot = 3.03447287931582 | epot = -21.8868412075709 | etot = -16.6467877629199
+317000  ekin = 2.47820931125479 |  erot = 3.56870099099487 | epot = -21.9902146748519 | etot = -15.9433043726022
+318000  ekin = 2.36582343801679 |  erot = 3.01887804681552 | epot = -22.1178732891163 | etot = -16.733171804284
+319000  ekin = 2.40464629760758 |  erot = 3.15910789488741 | epot = -22.2289401281565 | etot = -16.6651859356615
+320000  ekin = 1.80206494109346 |  erot = 2.83527990295434 | epot = -22.3120263401861 | etot = -17.6746814961383
+321000  ekin = 2.91146951948762 |  erot = 2.25772268449837 | epot = -22.3029455835947 | etot = -17.1337533796087
+322000  ekin = 2.8226351296685 |  erot = 2.67950826833977 | epot = -22.3041650189947 | etot = -16.8020216209865
+323000  ekin = 2.067323568424 |  erot = 2.319752847753 | epot = -22.3338840353559 | etot = -17.9468076191789
+324000  ekin = 2.6012747278288 |  erot = 2.58351861537749 | epot = -22.3215168526944 | etot = -17.1367235094881
+325000  ekin = 3.45560055552843 |  erot = 2.50162515355505 | epot = -22.1825527777624 | etot = -16.2253270686789
+326000  ekin = 3.51422890604519 |  erot = 2.84426061018012 | epot = -22.0201095272525 | etot = -15.6616200110272
+327000  ekin = 2.63551490316295 |  erot = 2.20570805472231 | epot = -21.9384479867007 | etot = -17.0972250288154
+328000  ekin = 1.8043914440792 |  erot = 2.37599512200968 | epot = -21.861980397642 | etot = -17.6815938315531
+329000  ekin = 2.15766181563134 |  erot = 2.45286496267961 | epot = -21.8518523862112 | etot = -17.2413256079002
+330000  ekin = 1.8483425992464 |  erot = 2.03367429366601 | epot = -21.768409525242 | etot = -17.8863926323296
+331000  ekin = 2.3531484336258 |  erot = 1.80165819621476 | epot = -21.7197009414848 | etot = -17.5648943116443
+332000  ekin = 1.67855936307207 |  erot = 2.5334121965131 | epot = -21.7336434355881 | etot = -17.5216718760029
+333000  ekin = 1.60376334688456 |  erot = 2.14058675025446 | epot = -21.835637958395 | etot = -18.091287861256
+334000  ekin = 2.26551990081779 |  erot = 2.62486254825415 | epot = -21.8794971078471 | etot = -16.9891146587751
+335000  ekin = 2.91208137486081 |  erot = 3.11052870452009 | epot = -21.9161692767172 | etot = -15.8935591973363
+336000  ekin = 2.73132973682385 |  erot = 2.56213100489412 | epot = -21.8312488568505 | etot = -16.5377881151325
+337000  ekin = 3.15411918141902 |  erot = 3.87512819831194 | epot = -21.9061152574783 | etot = -14.8768678777473
+338000  ekin = 2.33141760424507 |  erot = 2.13211945089677 | epot = -21.913746111238 | etot = -17.4502090560962
+339000  ekin = 1.71915361945719 |  erot = 2.31270220754042 | epot = -21.904207477372 | etot = -17.8723516503744
+340000  ekin = 1.62199393011804 |  erot = 3.16990972384471 | epot = -21.8898233676232 | etot = -17.0979197136604
+341000  ekin = 1.71588704296646 |  erot = 3.17642860992459 | epot = -21.8345558128149 | etot = -16.9422401599239
+342000  ekin = 1.82178091247658 |  erot = 2.58875985611024 | epot = -21.7161502950573 | etot = -17.3056095264705
+343000  ekin = 3.08559255942693 |  erot = 2.94813449265471 | epot = -21.7030445300997 | etot = -15.669317478018
+344000  ekin = 2.95985387154984 |  erot = 3.1154751585035 | epot = -21.6815483295521 | etot = -15.6062192994987
+345000  ekin = 2.33428072266864 |  erot = 2.88044431283017 | epot = -21.6567075042343 | etot = -16.4419824687355
+346000  ekin = 2.02077664062698 |  erot = 3.45936833964707 | epot = -21.5877268821218 | etot = -16.1075819018478
+347000  ekin = 2.34924784800441 |  erot = 1.93056350805623 | epot = -21.4896151766055 | etot = -17.2098038205448
+348000  ekin = 2.79839267202794 |  erot = 2.79408776517963 | epot = -21.4682057474678 | etot = -15.8757253102602
+349000  ekin = 2.33820470114614 |  erot = 3.12966318670513 | epot = -21.5603039389198 | etot = -16.0924360510685
+350000  ekin = 2.22383234890832 |  erot = 2.38886870388011 | epot = -21.5375784703117 | etot = -16.9248774175233
+351000  ekin = 2.33329735253339 |  erot = 2.84447430695179 | epot = -21.5078106306152 | etot = -16.33003897113
+352000  ekin = 2.74923373919408 |  erot = 2.76796181793625 | epot = -21.5537134920816 | etot = -16.0365179349512
+353000  ekin = 1.76111836153717 |  erot = 2.12255592617518 | epot = -21.5037017999955 | etot = -17.6200275122832
+354000  ekin = 2.29967358188085 |  erot = 2.37615363620183 | epot = -21.559257977819 | etot = -16.8834307597364
+355000  ekin = 2.32956787601564 |  erot = 2.41406261152025 | epot = -21.5311925684016 | etot = -16.7875620808657
+356000  ekin = 2.99536507165417 |  erot = 3.0133786789017 | epot = -21.461213826164 | etot = -15.4524700756081
+357000  ekin = 1.79487551861702 |  erot = 2.14781775756832 | epot = -21.4425100027869 | etot = -17.4998167266016
+358000  ekin = 2.06856992699964 |  erot = 1.9158505155371 | epot = -21.4597512525557 | etot = -17.475330810019
+359000  ekin = 2.03457633089973 |  erot = 2.13725650388114 | epot = -21.434584367242 | etot = -17.2627515324611
+360000  ekin = 2.64289898809605 |  erot = 2.45722294398598 | epot = -21.3798303659973 | etot = -16.2797084339152
+361000  ekin = 2.44681633772951 |  erot = 2.40323525392197 | epot = -21.4535746870958 | etot = -16.6035230954443
+362000  ekin = 2.27284400709389 |  erot = 2.04866562998477 | epot = -21.4444048899961 | etot = -17.1228952529175
+363000  ekin = 3.23945885057604 |  erot = 1.79247859381387 | epot = -21.4992698914106 | etot = -16.4673324470207
+364000  ekin = 3.01124200487831 |  erot = 2.16495867321708 | epot = -21.5330648567406 | etot = -16.3568641786452
+365000  ekin = 2.51472285580867 |  erot = 2.29864111879035 | epot = -21.6252096459669 | etot = -16.8118456713679
+366000  ekin = 2.59356655410022 |  erot = 2.21031948632573 | epot = -21.6397726115723 | etot = -16.8358865711464
+367000  ekin = 2.23422490605626 |  erot = 1.85375489374336 | epot = -21.7036464131406 | etot = -17.615666613341
+368000  ekin = 2.47747707853682 |  erot = 2.36511710555106 | epot = -21.7442459693683 | etot = -16.9016517852804
+369000  ekin = 2.03854183495619 |  erot = 2.80790943599038 | epot = -21.829546112742 | etot = -16.9830948417954
+370000  ekin = 2.08495509326204 |  erot = 2.15717784784087 | epot = -21.8579547558588 | etot = -17.6158218147559
+371000  ekin = 2.1649158804987 |  erot = 2.10731342711637 | epot = -21.750730287247 | etot = -17.4785009796319
+372000  ekin = 1.83416420958724 |  erot = 1.90082367490453 | epot = -21.6784224725519 | etot = -17.9434345880602
+373000  ekin = 1.97176482573297 |  erot = 1.77796007890949 | epot = -21.6393712386778 | etot = -17.8896463340354
+374000  ekin = 2.89940710658305 |  erot = 1.91194262525378 | epot = -21.5337545453636 | etot = -16.7224048135267
+375000  ekin = 2.32339676163341 |  erot = 1.92362318361284 | epot = -21.4217091025191 | etot = -17.1746891572728
+376000  ekin = 2.59047552311153 |  erot = 2.32394149083979 | epot = -21.4139727856534 | etot = -16.4995557717021
+377000  ekin = 2.24598863840517 |  erot = 1.65770205797294 | epot = -21.3405339068232 | etot = -17.4368432104451
+378000  ekin = 2.38351514056703 |  erot = 2.54156262207207 | epot = -21.3122380587448 | etot = -16.3871602961057
+379000  ekin = 2.08457212928958 |  erot = 2.11819645676889 | epot = -21.2663127721437 | etot = -17.0635441860853
+380000  ekin = 2.62168026009058 |  erot = 2.36576073073357 | epot = -21.2469701231192 | etot = -16.259529132295
+381000  ekin = 2.42554871977308 |  erot = 2.21588725182519 | epot = -21.2594018196931 | etot = -16.6179658480948
+382000  ekin = 2.04454090532126 |  erot = 3.35199327879852 | epot = -21.3507561156204 | etot = -15.9542219315006
+383000  ekin = 2.57756769789846 |  erot = 1.58356833947095 | epot = -21.4206473136967 | etot = -17.2595112763272
+384000  ekin = 2.32411392435712 |  erot = 2.07034159075996 | epot = -21.425401700327 | etot = -17.03094618521
+385000  ekin = 1.93815279071873 |  erot = 3.29970374476252 | epot = -21.4993838182002 | etot = -16.2615272827189
+386000  ekin = 2.10645704249442 |  erot = 2.94380940917572 | epot = -21.5050572923383 | etot = -16.4547908406681
+387000  ekin = 2.28625118399721 |  erot = 2.404880226949 | epot = -21.4350466670762 | etot = -16.74391525613
+388000  ekin = 2.84183807689895 |  erot = 2.72440789072405 | epot = -21.448767296848 | etot = -15.882521329225
+389000  ekin = 3.39750799106372 |  erot = 3.08194517695386 | epot = -21.6559630447603 | etot = -15.1765098767427
+390000  ekin = 2.82211920760115 |  erot = 2.04880343622589 | epot = -21.7229608878358 | etot = -16.8520382440088
+391000  ekin = 2.25113345866117 |  erot = 2.45876014532077 | epot = -21.7793475672488 | etot = -17.0694539632668
+392000  ekin = 2.6777973992177 |  erot = 2.75278604715789 | epot = -21.9200377033298 | etot = -16.4894542569542
+393000  ekin = 2.07336639249413 |  erot = 1.66102921524042 | epot = -22.0500496423094 | etot = -18.3156540345748
+394000  ekin = 2.1138614951422 |  erot = 2.4065490584156 | epot = -22.0647062581752 | etot = -17.5442957046174
+395000  ekin = 2.46967791557607 |  erot = 2.46187607744978 | epot = -22.0113006362931 | etot = -17.0797466432672
+396000  ekin = 3.17858061422168 |  erot = 1.60030928107608 | epot = -21.9570022338792 | etot = -17.1781123385814
+397000  ekin = 2.37483507726776 |  erot = 2.17387816921976 | epot = -21.8769234701935 | etot = -17.3282102237059
+398000  ekin = 2.29815779154461 |  erot = 2.2014862703049 | epot = -21.8293641014529 | etot = -17.3297200396034
+399000  ekin = 2.66620669497936 |  erot = 2.78316441348845 | epot = -21.7420307764657 | etot = -16.2926596679979
+400000  ekin = 1.8196142363994 |  erot = 2.77573291920477 | epot = -21.7225828560707 | etot = -17.1272357004666
+401000  ekin = 2.39347596566753 |  erot = 3.11237720134102 | epot = -21.7632198127751 | etot = -16.2573666457665
+402000  ekin = 4.01379092525261 |  erot = 3.58756310879361 | epot = -21.6952307126456 | etot = -14.0938766785994
+403000  ekin = 3.64238723358271 |  erot = 3.44210139074533 | epot = -21.6932224157202 | etot = -14.6087337913922
+404000  ekin = 2.52116102522202 |  erot = 2.99286839639893 | epot = -21.7395466120138 | etot = -16.2255171903929
+405000  ekin = 2.80514548558626 |  erot = 3.09807228440149 | epot = -21.809681120553 | etot = -15.9064633505653
+406000  ekin = 2.32696376764902 |  erot = 2.03572639782902 | epot = -21.9111381639248 | etot = -17.5484479984468
+407000  ekin = 2.33504128016395 |  erot = 1.91320949168965 | epot = -21.9359478399848 | etot = -17.6876970681312
+408000  ekin = 1.90942025822265 |  erot = 2.20375631379574 | epot = -21.9849314014528 | etot = -17.8717548294344
+409000  ekin = 1.98818542800297 |  erot = 1.95540808206523 | epot = -22.0378349759701 | etot = -18.0942414659019
+410000  ekin = 1.59823476401333 |  erot = 1.91272967852491 | epot = -22.0830507565096 | etot = -18.5720863139714
+411000  ekin = 1.87320182179615 |  erot = 2.46575148951076 | epot = -22.1911106440468 | etot = -17.8521573327399
+412000  ekin = 2.51909186028136 |  erot = 2.65534868642724 | epot = -22.281680067606 | etot = -17.1072395208974
+413000  ekin = 2.80929435327118 |  erot = 3.19888285052217 | epot = -22.1907679968741 | etot = -16.1825907930808
+414000  ekin = 2.79014519733558 |  erot = 2.7251519541093 | epot = -22.144863024243 | etot = -16.6295658727981
+415000  ekin = 2.46789019087319 |  erot = 2.24891720770208 | epot = -22.1977268949425 | etot = -17.4809194963672
+416000  ekin = 3.30766536008866 |  erot = 1.55878918639505 | epot = -22.1694878213559 | etot = -17.3030332748722
+417000  ekin = 3.95074944679108 |  erot = 2.44780201516577 | epot = -22.1018895242095 | etot = -15.7033380622526
+418000  ekin = 2.77340936693415 |  erot = 2.68993840817536 | epot = -21.977327562767 | etot = -16.5139797876575
+419000  ekin = 2.38275203991917 |  erot = 2.97769109273478 | epot = -21.9010102007429 | etot = -16.5405670680889
+420000  ekin = 1.80397709765343 |  erot = 1.82715488758969 | epot = -21.8849019003165 | etot = -18.2537699150734
+421000  ekin = 1.35294173647286 |  erot = 1.7746327595132 | epot = -21.8324727162455 | etot = -18.7048982202595
+422000  ekin = 1.39101035408781 |  erot = 2.74626781088313 | epot = -21.8922044238521 | etot = -17.7549262588811
+423000  ekin = 1.58313118355036 |  erot = 3.0798858727609 | epot = -21.9303489156376 | etot = -17.2673318593263
+424000  ekin = 2.38308976422853 |  erot = 2.0290563283423 | epot = -22.0003513420112 | etot = -17.5882052494403
+425000  ekin = 2.32292982636642 |  erot = 2.54472792699355 | epot = -22.0461884305753 | etot = -17.1785306772154
+426000  ekin = 2.07274921207622 |  erot = 3.12068562025985 | epot = -21.9899604929779 | etot = -16.7965256606419
+427000  ekin = 2.16499158921497 |  erot = 2.43609860560844 | epot = -21.883756502818 | etot = -17.2826663079946
+428000  ekin = 1.81001230881454 |  erot = 1.6518491031194 | epot = -21.8651168729134 | etot = -18.4032554609795
+429000  ekin = 1.67080799563552 |  erot = 2.55829004033943 | epot = -21.823203822061 | etot = -17.5941057860861
+430000  ekin = 2.68658781224627 |  erot = 2.8591925337156 | epot = -21.8545360487503 | etot = -16.3087557027885
+431000  ekin = 2.77334901985549 |  erot = 1.57746917070686 | epot = -21.8360353910944 | etot = -17.485217200532
+432000  ekin = 2.50244674166436 |  erot = 1.60779258881598 | epot = -21.7381087453319 | etot = -17.6278694148516
+433000  ekin = 1.85649371322473 |  erot = 2.4917335891794 | epot = -21.7919912827364 | etot = -17.4437639803323
+434000  ekin = 2.89302367450635 |  erot = 2.7989004560269 | epot = -21.923157505168 | etot = -16.2312333746348
+435000  ekin = 3.67647442700572 |  erot = 1.38588132381276 | epot = -22.1019777057281 | etot = -17.0396219549097
+436000  ekin = 3.05510329104703 |  erot = 2.00142902882896 | epot = -22.1034257027066 | etot = -17.0468933828306
+437000  ekin = 3.2334117289381 |  erot = 1.78346855436481 | epot = -22.1137020887251 | etot = -17.0968218054222
+438000  ekin = 2.86378458795303 |  erot = 1.84588842157479 | epot = -22.072414124752 | etot = -17.3627411152242
+439000  ekin = 2.41407153953135 |  erot = 2.70066632790346 | epot = -22.0535011599236 | etot = -16.9387632924888
+440000  ekin = 2.22110309163132 |  erot = 3.0167468581899 | epot = -22.0773629228072 | etot = -16.839512972986
+441000  ekin = 2.8952003347941 |  erot = 2.87911130379518 | epot = -22.2098492363511 | etot = -16.4355375977618
+442000  ekin = 2.05598301233622 |  erot = 1.73562369066667 | epot = -22.2689079268812 | etot = -18.4773012238783
+443000  ekin = 1.86650631344267 |  erot = 2.00816178040311 | epot = -22.3072964279925 | etot = -18.4326283341467
+444000  ekin = 2.06088560705618 |  erot = 2.15265011198712 | epot = -22.3186686701219 | etot = -18.1051329510786
+445000  ekin = 2.10029110633057 |  erot = 2.2800331405132 | epot = -22.3739249314238 | etot = -17.9936006845801
+446000  ekin = 2.42121462246176 |  erot = 2.85365097104764 | epot = -22.4030820729314 | etot = -17.128216479422
+447000  ekin = 2.19905370994782 |  erot = 2.98216231903379 | epot = -22.4760062523442 | etot = -17.2947902233625
+448000  ekin = 2.35344530580996 |  erot = 2.94496431571713 | epot = -22.4927466941727 | etot = -17.1943370726456
+449000  ekin = 2.39032460069844 |  erot = 2.92889137252356 | epot = -22.5027878081879 | etot = -17.1835718349659
+450000  ekin = 1.87543018481826 |  erot = 1.69603328668916 | epot = -22.4562462785528 | etot = -18.8847828070454
+451000  ekin = 2.01850498861611 |  erot = 1.92812989993404 | epot = -22.4817672986218 | etot = -18.5351324100716
+452000  ekin = 1.36652609658347 |  erot = 1.87105620810406 | epot = -22.4501755877893 | etot = -19.2125932831018
+453000  ekin = 2.0599225820261 |  erot = 2.56027964608567 | epot = -22.2765869721545 | etot = -17.6563847440428
+454000  ekin = 1.47421749728914 |  erot = 2.19120144206327 | epot = -22.1381671023588 | etot = -18.4727481630064
+455000  ekin = 1.65550022307771 |  erot = 2.72165814308168 | epot = -21.9904394751434 | etot = -17.613281108984
+456000  ekin = 2.34827062603187 |  erot = 2.00722438151074 | epot = -21.9105114729144 | etot = -17.5550164653718
+457000  ekin = 2.01338249991754 |  erot = 2.37170378033695 | epot = -21.8819790372449 | etot = -17.4968927569904
+458000  ekin = 1.72815421955305 |  erot = 2.26329746701056 | epot = -21.9116044050661 | etot = -17.9201527185024
+459000  ekin = 2.48347398227002 |  erot = 2.32376196929941 | epot = -21.9949404038568 | etot = -17.1877044522874
+460000  ekin = 2.18770854699575 |  erot = 2.00081662918322 | epot = -21.9585322440375 | etot = -17.7700070678586
+461000  ekin = 2.27716435663744 |  erot = 2.9019565626907 | epot = -21.8877682177659 | etot = -16.7086472984378
+462000  ekin = 2.61244889701715 |  erot = 1.79757533309513 | epot = -21.9143949779912 | etot = -17.5043707478789
+463000  ekin = 2.55684814656524 |  erot = 3.31200610027657 | epot = -21.8497749242034 | etot = -15.9809206773616
+464000  ekin = 2.15312235839157 |  erot = 2.38947690136822 | epot = -21.7825241097983 | etot = -17.2399248500385
+465000  ekin = 2.5257577253008 |  erot = 3.61331808321477 | epot = -21.70727052519 | etot = -15.5681947166744
+466000  ekin = 1.97943618964772 |  erot = 2.88688528337621 | epot = -21.7222514097774 | etot = -16.8559299367535
+467000  ekin = 1.62882257493983 |  erot = 2.60892282315519 | epot = -21.8080861041928 | etot = -17.5703407060978
+468000  ekin = 1.09823854644375 |  erot = 3.35073251937299 | epot = -21.8523811012329 | etot = -17.4034100354162
+469000  ekin = 1.70229597385131 |  erot = 2.7588984072639 | epot = -21.8665756757502 | etot = -17.405381294635
+470000  ekin = 1.85844768422772 |  erot = 2.8706546217625 | epot = -21.9036130079376 | etot = -17.1745107019474
+471000  ekin = 2.74399539924327 |  erot = 2.34943354955083 | epot = -21.9543989717239 | etot = -16.8609700229298
+472000  ekin = 2.7182617922689 |  erot = 2.13581917182001 | epot = -22.0449294707038 | etot = -17.1908485066149
+473000  ekin = 2.29380642077304 |  erot = 2.07595163501546 | epot = -22.0706135180041 | etot = -17.7008554622156
+474000  ekin = 2.22690782122656 |  erot = 2.1647059901395 | epot = -22.0704871162386 | etot = -17.6788733048726
+475000  ekin = 2.4978679533329 |  erot = 2.09510196885223 | epot = -22.0509742163569 | etot = -17.4580042941718
+476000  ekin = 2.20264299239668 |  erot = 1.76757923556403 | epot = -21.9427521555982 | etot = -17.9725299276375
+477000  ekin = 2.45872237399503 |  erot = 2.38426997478539 | epot = -21.9051474088983 | etot = -17.0621550601178
+478000  ekin = 1.89905964030889 |  erot = 2.04864356713722 | epot = -21.9114508304737 | etot = -17.9637476230276
+479000  ekin = 2.27133902137491 |  erot = 3.08755197682257 | epot = -21.8872829373266 | etot = -16.5283919391291
+480000  ekin = 1.67015605151468 |  erot = 2.76560365045837 | epot = -21.8968158425889 | etot = -17.4610561406158
+481000  ekin = 1.81882995680354 |  erot = 2.94136105971067 | epot = -21.8571304925407 | etot = -17.0969394760265
+482000  ekin = 2.15305069632653 |  erot = 2.07327897823918 | epot = -21.8152992914385 | etot = -17.5889696168728
+483000  ekin = 1.50004535981758 |  erot = 1.99364343935404 | epot = -21.7843644990947 | etot = -18.2906756999231
+484000  ekin = 1.85234844255529 |  erot = 2.34000231202781 | epot = -21.8614293841666 | etot = -17.6690786295835
+485000  ekin = 1.64682178328831 |  erot = 2.50437862576679 | epot = -21.8969405008956 | etot = -17.7457400918405
+486000  ekin = 1.86104257115938 |  erot = 2.15995925522771 | epot = -21.8879397421696 | etot = -17.8669379157825
+487000  ekin = 2.34639026339217 |  erot = 3.11622773972825 | epot = -21.9707194220382 | etot = -16.5081014189178
+488000  ekin = 2.27484994031488 |  erot = 3.28147617368226 | epot = -21.9426475486812 | etot = -16.3863214346841
+489000  ekin = 2.38811933287365 |  erot = 2.56070014238266 | epot = -21.8600861168089 | etot = -16.9112666415526
+490000  ekin = 2.12976254880773 |  erot = 3.54525746010289 | epot = -21.7617637919249 | etot = -16.0867437830143
+491000  ekin = 2.20850764560417 |  erot = 2.48919239454317 | epot = -21.6468680069132 | etot = -16.9491679667658
+492000  ekin = 2.43957739853024 |  erot = 2.76323186690378 | epot = -21.6230951653168 | etot = -16.4202858998828
+493000  ekin = 1.79391622496105 |  erot = 2.29052518470042 | epot = -21.6945975278841 | etot = -17.6101561182226
+494000  ekin = 2.11542949642227 |  erot = 3.01313865872481 | epot = -21.7637004472039 | etot = -16.6351322920568
+495000  ekin = 2.1568591957283 |  erot = 2.49005677705245 | epot = -21.8783556810053 | etot = -17.2314397082246
+496000  ekin = 2.06037552826019 |  erot = 2.60698629104699 | epot = -21.9276220332962 | etot = -17.260260213989
+497000  ekin = 2.52228141248763 |  erot = 1.710130192768 | epot = -21.8769629373864 | etot = -17.6445513321307
+498000  ekin = 2.15394500805411 |  erot = 1.78777085700022 | epot = -21.8243748366056 | etot = -17.8826589715513
+499000  ekin = 3.01296343053108 |  erot = 1.73934813146708 | epot = -21.8392632680439 | etot = -17.0869517060458
+500000  ekin = 2.76642119718551 |  erot = 2.50182215373002 | epot = -21.830671988603 | etot = -16.5624286376875
+501000  ekin = 2.69367571720338 |  erot = 2.99042817784739 | epot = -21.7039103667138 | etot = -16.0198064716631
+502000  ekin = 1.91666556639459 |  erot = 3.89815239299714 | epot = -21.5845300715443 | etot = -15.7697121121525
+503000  ekin = 1.80513448090424 |  erot = 2.94463129244922 | epot = -21.408846856306 | etot = -16.6590810829525
+504000  ekin = 1.70082883689617 |  erot = 3.04312463877848 | epot = -21.3315058298563 | etot = -16.5875523541817
+505000  ekin = 2.75953000022913 |  erot = 2.14635942194519 | epot = -21.3525103549444 | etot = -16.4466209327701
+506000  ekin = 2.29728093923375 |  erot = 2.04403144683579 | epot = -21.3794572010067 | etot = -17.0381448149372
+507000  ekin = 3.17636857959624 |  erot = 2.42164349794529 | epot = -21.4731108320934 | etot = -15.8750987545519
+508000  ekin = 2.53590109429522 |  erot = 2.52790695399208 | epot = -21.6300410847596 | etot = -16.5662330364723
+509000  ekin = 2.12748393236722 |  erot = 2.83071060777933 | epot = -21.7781347526393 | etot = -16.8199402124927
+510000  ekin = 2.16138023827908 |  erot = 1.44739524871434 | epot = -21.8661383228762 | etot = -18.2573628358828
+511000  ekin = 2.5432337386743 |  erot = 2.77108674378182 | epot = -21.9670096484361 | etot = -16.65268916598
+512000  ekin = 2.32820226144235 |  erot = 2.8042493163404 | epot = -22.0177071813425 | etot = -16.8852556035598
+513000  ekin = 2.47700215188743 |  erot = 2.17127792631492 | epot = -22.0110285387343 | etot = -17.3627484605319
+514000  ekin = 2.76651136580707 |  erot = 2.55680467976047 | epot = -22.0909970005814 | etot = -16.7676809550138
+515000  ekin = 2.5202331965388 |  erot = 1.82499891391154 | epot = -22.1712715169565 | etot = -17.8260394065062
+516000  ekin = 2.81741012640848 |  erot = 2.22255273815334 | epot = -22.2621950124766 | etot = -17.2222321479148
+517000  ekin = 2.03287831599844 |  erot = 2.04932227860395 | epot = -22.2794486174447 | etot = -18.1972480228423
+518000  ekin = 2.18753527424292 |  erot = 2.76011341951323 | epot = -22.2667176836093 | etot = -17.3190689898532
+519000  ekin = 2.23127004412533 |  erot = 2.23036422155453 | epot = -22.3641437250361 | etot = -17.9025094593562
+520000  ekin = 1.88835704965194 |  erot = 2.20137678015021 | epot = -22.4547788180201 | etot = -18.365044988218
+521000  ekin = 2.57911594310157 |  erot = 1.87216207270883 | epot = -22.6071563154982 | etot = -18.1558782996878
+522000  ekin = 3.47551915105823 |  erot = 1.7762374523623 | epot = -22.6852629490162 | etot = -17.4335063455956
+523000  ekin = 2.84545293485784 |  erot = 2.47507537559667 | epot = -22.727728352182 | etot = -17.4072000417275
+524000  ekin = 2.40278895519472 |  erot = 2.37529684497552 | epot = -22.6643160930411 | etot = -17.8862302928709
+525000  ekin = 1.59507033575009 |  erot = 2.61508341973268 | epot = -22.5633164974795 | etot = -18.3531627419968
+526000  ekin = 1.67007684014044 |  erot = 1.59545284095808 | epot = -22.511319978416 | etot = -19.2457902973175
+527000  ekin = 2.19667533945247 |  erot = 1.93330231246752 | epot = -22.4181345854017 | etot = -18.2881569334817
+528000  ekin = 2.6386695788743 |  erot = 2.84200507572115 | epot = -22.4271496272375 | etot = -16.946474972642
+529000  ekin = 2.71685924097597 |  erot = 3.01195511036354 | epot = -22.4607209136928 | etot = -16.7319065623533
+530000  ekin = 2.59646038482582 |  erot = 2.1317692819235 | epot = -22.3209630404852 | etot = -17.5927333737358
+531000  ekin = 2.96818211550215 |  erot = 2.35836906019033 | epot = -22.2240561584028 | etot = -16.8975049827103
+532000  ekin = 2.54400448114086 |  erot = 2.32266423688292 | epot = -22.2383323718678 | etot = -17.3716636538441
+533000  ekin = 2.47235456553948 |  erot = 2.96337386592411 | epot = -22.2434312615742 | etot = -16.8077028301106
+534000  ekin = 2.104894788263 |  erot = 2.03894640697441 | epot = -22.2624131617689 | etot = -18.1185719665315
+535000  ekin = 3.76811893478762 |  erot = 2.64694643296526 | epot = -22.2342741399369 | etot = -15.819208772184
+536000  ekin = 2.78932048770646 |  erot = 1.95046774407585 | epot = -22.1710588414062 | etot = -17.4312706096239
+537000  ekin = 2.84547413963846 |  erot = 2.6235440651257 | epot = -22.0792539675812 | etot = -16.610235762817
+538000  ekin = 2.67615418297317 |  erot = 2.08962546790895 | epot = -21.9560559397441 | etot = -17.190276288862
+539000  ekin = 2.73041224389434 |  erot = 2.35761678189143 | epot = -22.0360310245606 | etot = -16.9480019987748
+540000  ekin = 2.45513520817505 |  erot = 2.4980712479617 | epot = -22.1997448500024 | etot = -17.2465383938656
+541000  ekin = 3.48268229748523 |  erot = 2.77797330372245 | epot = -22.2939060084685 | etot = -16.0332504072608
+542000  ekin = 2.48960436886327 |  erot = 2.87332479229809 | epot = -22.3004887690915 | etot = -16.9375596079301
+543000  ekin = 2.34699181381528 |  erot = 2.86167842257193 | epot = -22.3027783678197 | etot = -17.0941081314325
+544000  ekin = 2.22918134297116 |  erot = 1.4682792461716 | epot = -22.2757921511235 | etot = -18.5783315619807
+545000  ekin = 2.45393652663684 |  erot = 2.14178562937392 | epot = -22.2696521197313 | etot = -17.6739299637206
+546000  ekin = 1.98434977645849 |  erot = 2.24144093113159 | epot = -22.232171992891 | etot = -18.0063812853009
+547000  ekin = 2.56230350196472 |  erot = 1.8957462591202 | epot = -22.2013923967025 | etot = -17.7433426356176
+548000  ekin = 1.72907614338158 |  erot = 1.64127030305735 | epot = -22.1897325934373 | etot = -18.8193861469984
+549000  ekin = 1.95696682165776 |  erot = 2.64539988943055 | epot = -22.3281210018679 | etot = -17.7257542907796
+550000  ekin = 1.80672944936439 |  erot = 1.58554489058937 | epot = -22.4379557312283 | etot = -19.0456813912745
+551000  ekin = 2.19785864069661 |  erot = 2.26344341600386 | epot = -22.4944444264338 | etot = -18.0331423697333
+552000  ekin = 2.074442528674 |  erot = 2.49246441473273 | epot = -22.5313734934249 | etot = -17.9644665500182
+553000  ekin = 2.94841939583913 |  erot = 2.1230978630074 | epot = -22.5870982488507 | etot = -17.5155809900042
+554000  ekin = 2.86687820100223 |  erot = 1.9428729838172 | epot = -22.755332978123 | etot = -17.9455817933036
+555000  ekin = 2.43102414091851 |  erot = 2.28708167460996 | epot = -22.8409516497233 | etot = -18.1228458341949
+556000  ekin = 2.31020008885682 |  erot = 2.55815314755913 | epot = -22.8777743355338 | etot = -18.0094210991179
+557000  ekin = 2.81359485404958 |  erot = 1.42586137655665 | epot = -22.93912738 | etot = -18.6996711493938
+558000  ekin = 2.7970970853355 |  erot = 1.99545051650404 | epot = -22.9823826800611 | etot = -18.1898350782216
+559000  ekin = 3.34842854089643 |  erot = 2.30939572175805 | epot = -23.0558646505447 | etot = -17.3980403878902
+560000  ekin = 3.12583165184862 |  erot = 2.33613566970363 | epot = -23.0537007225862 | etot = -17.591733401034
+561000  ekin = 2.9127609673679 |  erot = 2.07459481236913 | epot = -22.982260765434 | etot = -17.994904985697
+562000  ekin = 3.33017095598494 |  erot = 2.52215992853225 | epot = -22.8889363116257 | etot = -17.0366054271086
+563000  ekin = 2.70200701416854 |  erot = 1.64770113379199 | epot = -22.8712722594835 | etot = -18.521564111523
+564000  ekin = 2.82953631474813 |  erot = 2.52900560163798 | epot = -22.8387855460795 | etot = -17.4802436296934
+565000  ekin = 2.67999888917708 |  erot = 2.05091800967453 | epot = -22.7937507048715 | etot = -18.0628338060199
+566000  ekin = 2.32986557500305 |  erot = 2.16379904557213 | epot = -22.8028233873669 | etot = -18.3091587667917
+567000  ekin = 1.92319601586312 |  erot = 2.83258522428556 | epot = -22.7588270107033 | etot = -18.0030457705546
+568000  ekin = 2.1767237164987 |  erot = 2.23391201707386 | epot = -22.7857243432792 | etot = -18.3750886097066
+569000  ekin = 2.44197408396629 |  erot = 2.6515953630557 | epot = -22.7197314796374 | etot = -17.6261620326154
+570000  ekin = 2.43177406209051 |  erot = 1.89764945519458 | epot = -22.6963472615904 | etot = -18.3669237443054
+571000  ekin = 2.86160521289847 |  erot = 2.96804382024775 | epot = -22.6961835038031 | etot = -16.8665344706569
+572000  ekin = 1.92662919536387 |  erot = 3.79135909534691 | epot = -22.6587081618987 | etot = -16.940719871188
+573000  ekin = 2.40137439242946 |  erot = 2.29982613356341 | epot = -22.6365074046858 | etot = -17.935306878693
+574000  ekin = 1.68882589350908 |  erot = 2.3209740449249 | epot = -22.6783832960445 | etot = -18.6685833576105
+575000  ekin = 1.85490665091732 |  erot = 1.8564080891142 | epot = -22.7444448136904 | etot = -19.0331300736588
+576000  ekin = 3.24775679594035 |  erot = 2.9556926821431 | epot = -22.6991990620437 | etot = -16.4957495839603
+577000  ekin = 2.89423151645282 |  erot = 2.87486712706735 | epot = -22.628436560802 | etot = -16.8593379172818
+578000  ekin = 2.4046091667757 |  erot = 2.78216711024699 | epot = -22.4348874817265 | etot = -17.2481112047039
+579000  ekin = 2.40580528046576 |  erot = 1.9955781448253 | epot = -22.288913673667 | etot = -17.887530248376
+580000  ekin = 2.69817090358906 |  erot = 1.94741864170502 | epot = -22.1754486864787 | etot = -17.5298591411846
+581000  ekin = 2.06309668646281 |  erot = 2.97621367011722 | epot = -22.0670098600828 | etot = -17.0276995035027
+582000  ekin = 2.33869527454826 |  erot = 3.07898324506955 | epot = -21.9478320300713 | etot = -16.5301535104535
+583000  ekin = 2.23428959741495 |  erot = 2.68476693088864 | epot = -21.837983720672 | etot = -16.9189271923684
+584000  ekin = 2.94321016295282 |  erot = 2.59995039730549 | epot = -21.7517635625832 | etot = -16.2086030023248
+585000  ekin = 2.36063475490835 |  erot = 2.49112677628938 | epot = -21.7173359488816 | etot = -16.8655744176839
+586000  ekin = 3.56583702163525 |  erot = 2.02487858259688 | epot = -21.7707868137138 | etot = -16.1800712094817
+587000  ekin = 3.53727585853243 |  erot = 1.9725893265202 | epot = -21.7665121756112 | etot = -16.2566469905585
+588000  ekin = 2.82339556293757 |  erot = 1.59340504807046 | epot = -21.7545319340972 | etot = -17.3377313230892
+589000  ekin = 2.31627310139818 |  erot = 2.20582604523299 | epot = -21.8199173705563 | etot = -17.2978182239252
+590000  ekin = 2.57616671531331 |  erot = 1.72768273328208 | epot = -21.8427138199642 | etot = -17.5388643713688
+591000  ekin = 1.91473306171853 |  erot = 3.80604384238379 | epot = -21.9351393124187 | etot = -16.2143624083164
+592000  ekin = 2.11222958764659 |  erot = 2.84208333850205 | epot = -21.9639458839076 | etot = -17.0096329577589
+593000  ekin = 1.66462149590471 |  erot = 2.46217253451014 | epot = -21.9921445323971 | etot = -17.8653505019822
+594000  ekin = 1.86314045588476 |  erot = 2.37275936142268 | epot = -22.1149191228505 | etot = -17.879019305543
+595000  ekin = 1.6397125755004 |  erot = 2.1497024679856 | epot = -22.2960530768755 | etot = -18.5066380333895
+596000  ekin = 1.86247376576131 |  erot = 1.5693809542787 | epot = -22.4014957466218 | etot = -18.9696410265818
+597000  ekin = 2.210739014067 |  erot = 2.3087175693751 | epot = -22.4599242604733 | etot = -17.9404676770312
+598000  ekin = 1.8660134932493 |  erot = 3.02311727399809 | epot = -22.5165298316334 | etot = -17.627399064386
+599000  ekin = 2.86271635930755 |  erot = 2.19928854437227 | epot = -22.536599708025 | etot = -17.4745948043452
+600000  ekin = 2.65062163067179 |  erot = 2.14533898812782 | epot = -22.4620537969303 | etot = -17.6660931781307
+601000  ekin = 2.97018864875202 |  erot = 3.19824090103877 | epot = -22.3271949752462 | etot = -16.1587654254554
+602000  ekin = 2.93416893709001 |  erot = 2.68627449040958 | epot = -22.2245183728173 | etot = -16.6040749453177
+603000  ekin = 2.5987545006459 |  erot = 2.71301833029982 | epot = -22.1705323477201 | etot = -16.8587595167744
+604000  ekin = 1.79059859762797 |  erot = 2.11515305424796 | epot = -22.1931056020217 | etot = -18.2873539501458
+605000  ekin = 1.82914051863723 |  erot = 2.27656979248766 | epot = -22.2183915784731 | etot = -18.1126812673482
+606000  ekin = 2.33864125390345 |  erot = 2.204164937778 | epot = -22.1617656383863 | etot = -17.6189594467048
+607000  ekin = 2.72666217259876 |  erot = 2.97710334336218 | epot = -22.1572786906588 | etot = -16.4535131746978
+608000  ekin = 2.45226937954678 |  erot = 2.41232790919959 | epot = -22.1263051367364 | etot = -17.2617078479901
+609000  ekin = 1.91032127854288 |  erot = 2.62712516529567 | epot = -22.0127581830193 | etot = -17.4753117391807
+610000  ekin = 3.01319055031108 |  erot = 2.17098104720965 | epot = -21.930499629869 | etot = -16.7463280323483
+611000  ekin = 2.44410994437293 |  erot = 2.75159061185424 | epot = -21.9258193850468 | etot = -16.7301188288197
+612000  ekin = 2.50271115837174 |  erot = 2.16817640692169 | epot = -21.9676183236645 | etot = -17.2967307583711
+613000  ekin = 3.01842230632868 |  erot = 2.12784419676567 | epot = -22.0277467117807 | etot = -16.8814802086864
+614000  ekin = 2.25331711369829 |  erot = 2.99334048390158 | epot = -22.0701464667307 | etot = -16.8234888691309
+615000  ekin = 1.66376443031995 |  erot = 2.63613776051569 | epot = -21.9985978951916 | etot = -17.698695704356
+616000  ekin = 1.89454248699046 |  erot = 2.87318355169532 | epot = -22.0041678369046 | etot = -17.2364417982189
+617000  ekin = 2.14789714287838 |  erot = 2.51249074123957 | epot = -22.0251474680604 | etot = -17.3647595839425
+618000  ekin = 3.11174934178844 |  erot = 2.74374306269141 | epot = -21.980284295602 | etot = -16.1247918911221
+619000  ekin = 3.41036213968179 |  erot = 2.10616794159728 | epot = -21.9557959924962 | etot = -16.4392659112171
+620000  ekin = 4.28430989238205 |  erot = 2.19572475327593 | epot = -21.9033881020935 | etot = -15.4233534564355
+621000  ekin = 3.095687767491 |  erot = 2.55794040804605 | epot = -21.8286763731363 | etot = -16.1750481975993
+622000  ekin = 2.76030419206697 |  erot = 2.60754397958254 | epot = -21.7459002641757 | etot = -16.3780520925262
+623000  ekin = 2.87269212022169 |  erot = 2.90401311950186 | epot = -21.5853226709315 | etot = -15.8086174312079
+624000  ekin = 2.01889500087932 |  erot = 3.41825755609791 | epot = -21.4095311686242 | etot = -15.972378611647
+625000  ekin = 2.87966631754697 |  erot = 2.69115421564283 | epot = -21.2859406043045 | etot = -15.7151200711147
+626000  ekin = 2.56087279949319 |  erot = 2.15801254335177 | epot = -21.2329175358055 | etot = -16.5140321929606
+627000  ekin = 2.30197939613517 |  erot = 2.40176668957967 | epot = -21.2932794652839 | etot = -16.589533379569
+628000  ekin = 2.23988628353727 |  erot = 2.75332535542195 | epot = -21.4558642198861 | etot = -16.4626525809268
+629000  ekin = 2.20891060851904 |  erot = 1.97036896055006 | epot = -21.6109313731644 | etot = -17.4316518040953
+630000  ekin = 2.48711004105954 |  erot = 2.14055508379566 | epot = -21.6286281269545 | etot = -17.0009630020993
+631000  ekin = 2.05035510102044 |  erot = 1.78519131042561 | epot = -21.633635046353 | etot = -17.798088634907
+632000  ekin = 1.65439924450982 |  erot = 3.28310987077496 | epot = -21.6999899301469 | etot = -16.7624808148621
+633000  ekin = 2.34657988531209 |  erot = 2.34109631044869 | epot = -21.8317647703271 | etot = -17.1440885745664
+634000  ekin = 2.31570267703931 |  erot = 2.471293173825 | epot = -21.8814211467029 | etot = -17.0944252958386
+635000  ekin = 1.99068848818427 |  erot = 3.35493927676214 | epot = -21.9111632351734 | etot = -16.565535470227
+636000  ekin = 2.5015676385862 |  erot = 2.48847742334419 | epot = -21.8752689055209 | etot = -16.8852238435905
+637000  ekin = 2.76558055064046 |  erot = 2.80410341825293 | epot = -21.7874464522772 | etot = -16.2177624833838
+638000  ekin = 2.45488734924466 |  erot = 2.81516363335622 | epot = -21.897362338598 | etot = -16.6273113559971
+639000  ekin = 1.89221088715375 |  erot = 2.13319565970052 | epot = -21.932098303477 | etot = -17.9066917566227
+640000  ekin = 2.12173400886946 |  erot = 3.32302167857403 | epot = -21.8808288554836 | etot = -16.4360731680401
+641000  ekin = 2.09554541112562 |  erot = 2.23098450754968 | epot = -21.9203390995502 | etot = -17.5938091808749
+642000  ekin = 2.28696138506763 |  erot = 2.67378976619349 | epot = -21.9723604262128 | etot = -17.0116092749517
+643000  ekin = 2.74450005384908 |  erot = 2.20403941809548 | epot = -21.9235240791533 | etot = -16.9749846072088
+644000  ekin = 2.87909523138453 |  erot = 3.40688779630214 | epot = -21.9417833997402 | etot = -15.6558003720535
+645000  ekin = 2.38284095628021 |  erot = 2.10846397463902 | epot = -21.8306349073152 | etot = -17.339329976396
+646000  ekin = 2.68568471833193 |  erot = 1.8085210536706 | epot = -21.6853054888873 | etot = -17.1910997168848
+647000  ekin = 2.44462012552757 |  erot = 2.00446720103467 | epot = -21.4974635292911 | etot = -17.0483762027288
+648000  ekin = 2.22150753159449 |  erot = 1.69679185313772 | epot = -21.5947311257684 | etot = -17.6764317410362
+649000  ekin = 2.55943952639507 |  erot = 1.77203724563615 | epot = -22.016770390185 | etot = -17.6852936181538
+650000  ekin = 2.7234725572106 |  erot = 2.20418229003755 | epot = -22.1594214535889 | etot = -17.2317666063407
+651000  ekin = 2.25383373914402 |  erot = 3.26326768595798 | epot = -22.2274805933885 | etot = -16.7103791682865
+652000  ekin = 2.35810253390822 |  erot = 2.29591208392313 | epot = -22.2332195197311 | etot = -17.5792049018997
+653000  ekin = 2.06421004499471 |  erot = 2.1417184547457 | epot = -22.2265612208312 | etot = -18.0206327210908
+654000  ekin = 2.30460304373657 |  erot = 1.85567946278894 | epot = -22.2521914868228 | etot = -18.0919089802973
+655000  ekin = 2.11188824015111 |  erot = 1.79072614414006 | epot = -22.2262193909715 | etot = -18.3236050066803
+656000  ekin = 2.44561836830367 |  erot = 2.32567811025775 | epot = -22.1872376286341 | etot = -17.4159411500727
+657000  ekin = 2.45751083141108 |  erot = 2.86439216413734 | epot = -22.1805503246548 | etot = -16.8586473291064
+658000  ekin = 2.49955432693124 |  erot = 2.85472680235227 | epot = -22.1390040132353 | etot = -16.7847228839518
+659000  ekin = 3.37980090980363 |  erot = 2.77552992994233 | epot = -21.9898923341708 | etot = -15.8345614944249
+660000  ekin = 2.6941462621918 |  erot = 1.99094454704574 | epot = -21.839770569098 | etot = -17.1546797598605
+661000  ekin = 2.21049176877594 |  erot = 2.52393650500608 | epot = -21.6857326790217 | etot = -16.9513044052397
+662000  ekin = 2.06962867519899 |  erot = 2.53976085175021 | epot = -21.6239147287108 | etot = -17.0145252017616
+663000  ekin = 2.27770295544224 |  erot = 2.30124717941155 | epot = -21.5870186127932 | etot = -17.0080684779394
+664000  ekin = 2.39061717453214 |  erot = 1.87616423363735 | epot = -21.4930500427881 | etot = -17.2262686346187
+665000  ekin = 2.66924405123179 |  erot = 2.29240983153227 | epot = -21.4402310096658 | etot = -16.4785771269017
+666000  ekin = 1.66318176263893 |  erot = 2.30827907651666 | epot = -21.3477804932103 | etot = -17.3763196540548
+667000  ekin = 1.65573830146343 |  erot = 2.8261361193353 | epot = -21.2651811028886 | etot = -16.7833066820899
+668000  ekin = 2.50126196238916 |  erot = 3.29062396521939 | epot = -21.1310768281354 | etot = -15.3391909005269
+669000  ekin = 1.61008562219097 |  erot = 2.65727107854378 | epot = -21.0513800034042 | etot = -16.7840233026694
+670000  ekin = 2.21851826153844 |  erot = 2.60770568109394 | epot = -20.9727942140714 | etot = -16.146570271439
+671000  ekin = 2.25905318343359 |  erot = 2.15965495575029 | epot = -20.920836534986 | etot = -16.5021283958021
+672000  ekin = 1.93426342346647 |  erot = 1.65365047668441 | epot = -20.8333028169839 | etot = -17.245388916833
+673000  ekin = 1.880896686753 |  erot = 2.07483128120029 | epot = -20.79952620348 | etot = -16.8437982355267
+674000  ekin = 2.06783468057301 |  erot = 2.16234064938726 | epot = -20.8176950919606 | etot = -16.5875197620003
+675000  ekin = 2.03952283590142 |  erot = 2.48129689359269 | epot = -20.8297865902612 | etot = -16.3089668607671
+676000  ekin = 2.44687523374789 |  erot = 2.77932995735251 | epot = -20.8513819036485 | etot = -15.6251767125481
+677000  ekin = 2.18851088067448 |  erot = 2.6192892566419 | epot = -20.8589021998565 | etot = -16.0511020625401
+678000  ekin = 2.13451298865477 |  erot = 2.78742961560772 | epot = -20.7380850837789 | etot = -15.8161424795164
+679000  ekin = 2.15556981522704 |  erot = 2.17593910434841 | epot = -20.629255081746 | etot = -16.2977461621706
+680000  ekin = 2.0771745141444 |  erot = 2.68436897198806 | epot = -20.6512705044545 | etot = -15.889727018322
+681000  ekin = 2.16836766753576 |  erot = 1.82666294843077 | epot = -20.7392652191906 | etot = -16.744234603224
+682000  ekin = 3.01810965188601 |  erot = 2.39774897550361 | epot = -20.7185667085479 | etot = -15.3027080811583
+683000  ekin = 2.84169666492797 |  erot = 2.09885122074905 | epot = -20.7261705834808 | etot = -15.7856226978037
+684000  ekin = 1.9625035286937 |  erot = 2.99543980855394 | epot = -20.7697045673731 | etot = -15.8117612301254
+685000  ekin = 1.50086016290167 |  erot = 2.04478648729578 | epot = -20.7788952528481 | etot = -17.2332486026506
+686000  ekin = 2.3009298353038 |  erot = 2.55442118756325 | epot = -20.7673358731011 | etot = -15.9119848502341
+687000  ekin = 1.86053862979306 |  erot = 2.84846934037481 | epot = -20.7009117540898 | etot = -15.9919037839219
+688000  ekin = 2.56859020075852 |  erot = 2.23263295871676 | epot = -20.6563366249257 | etot = -15.8551134654504
+689000  ekin = 2.7493014170063 |  erot = 2.68327386026116 | epot = -20.8092642099637 | etot = -15.3766889326963
+690000  ekin = 2.67477310841297 |  erot = 2.52397256899153 | epot = -21.0730303416649 | etot = -15.8742846642604
+691000  ekin = 2.28465281003006 |  erot = 2.52273866559282 | epot = -21.2401157605126 | etot = -16.4327242848897
+692000  ekin = 2.42087744380444 |  erot = 3.24812320332686 | epot = -21.2665776826931 | etot = -15.5975770355618
+693000  ekin = 2.37642605279041 |  erot = 2.99546830568891 | epot = -21.3330277418611 | etot = -15.9611333833818
+694000  ekin = 2.69750178365984 |  erot = 2.53085866970816 | epot = -21.521485598392 | etot = -16.293125145024
+695000  ekin = 2.49230316198816 |  erot = 1.18105864485318 | epot = -21.6959912399269 | etot = -18.0226294330856
+696000  ekin = 1.86075498586631 |  erot = 1.46501529683133 | epot = -21.6808441671222 | etot = -18.3550738844245
+697000  ekin = 2.40460770445908 |  erot = 2.10461647488794 | epot = -21.7143559347048 | etot = -17.2051317553578
+698000  ekin = 2.32098148261586 |  erot = 1.91506962097515 | epot = -21.7787361369849 | etot = -17.5426850333939
+699000  ekin = 2.44943497732062 |  erot = 2.56143482106644 | epot = -21.7638026578475 | etot = -16.7529328594605
+700000  ekin = 2.13119890669415 |  erot = 2.28802336161954 | epot = -21.6714710604343 | etot = -17.2522487921206
+701000  ekin = 2.15013169314239 |  erot = 2.18565847708907 | epot = -21.5488216255628 | etot = -17.2130314553313
+702000  ekin = 1.57482438035702 |  erot = 1.99931097090508 | epot = -21.5047640382371 | etot = -17.930628686975
+703000  ekin = 2.08829522236785 |  erot = 2.17557396869524 | epot = -21.5242713758434 | etot = -17.2604021847803
+704000  ekin = 2.82144699483839 |  erot = 1.94479401958833 | epot = -21.5462466947694 | etot = -16.7800056803427
+705000  ekin = 2.81019786745821 |  erot = 2.16662483548889 | epot = -21.497690476826 | etot = -16.5208677738789
+706000  ekin = 1.97639068263159 |  erot = 2.31468002405233 | epot = -21.494117475981 | etot = -17.2030467692971
+707000  ekin = 1.90740387464487 |  erot = 2.04436544372037 | epot = -21.5505486138142 | etot = -17.5987792954489
+708000  ekin = 2.4927128838246 |  erot = 2.15829540621563 | epot = -21.5728746117359 | etot = -16.9218663216957
+709000  ekin = 2.89296518644075 |  erot = 2.58120965850485 | epot = -21.6152997801578 | etot = -16.1411249352122
+710000  ekin = 2.18515172086139 |  erot = 2.27924743097097 | epot = -21.5865916502444 | etot = -17.122192498412
+711000  ekin = 2.31589231212299 |  erot = 1.40143925977899 | epot = -21.6089597508522 | etot = -17.8916281789502
+712000  ekin = 2.55835611026778 |  erot = 2.27281573655802 | epot = -21.7227687229586 | etot = -16.8915968761328
+713000  ekin = 1.95615391137192 |  erot = 2.3180685223896 | epot = -21.8059432402922 | etot = -17.5317208065307
+714000  ekin = 2.56238583099812 |  erot = 2.10850361056242 | epot = -21.8681675013087 | etot = -17.1972780597481
+715000  ekin = 2.42321114653449 |  erot = 3.74023135295615 | epot = -21.8498336266088 | etot = -15.6863911271181
+716000  ekin = 2.83316600532177 |  erot = 2.84850242081136 | epot = -21.7640231598546 | etot = -16.0823547337214
+717000  ekin = 3.45113934412558 |  erot = 3.20598462177201 | epot = -21.667790662391 | etot = -15.0106666964934
+718000  ekin = 3.10736232683018 |  erot = 3.94031338601797 | epot = -21.5629179727886 | etot = -14.5152422599405
+719000  ekin = 2.38564322644681 |  erot = 2.95089811755838 | epot = -21.5481188237003 | etot = -16.2115774796951
+720000  ekin = 2.22543420991222 |  erot = 3.14305432696276 | epot = -21.5381615962024 | etot = -16.1696730593274
+721000  ekin = 1.71709109813907 |  erot = 2.23939430363989 | epot = -21.4645851946691 | etot = -17.5080997928902
+722000  ekin = 1.93213958129581 |  erot = 2.81573218276728 | epot = -21.4896847080113 | etot = -16.7418129439482
+723000  ekin = 2.3814534534689 |  erot = 2.55666957995948 | epot = -21.4374887927968 | etot = -16.4993657593684
+724000  ekin = 1.74740284448188 |  erot = 2.4555617568904 | epot = -21.4125175551609 | etot = -17.2095529537886
+725000  ekin = 2.29233638352032 |  erot = 2.9526701477774 | epot = -21.4751392844086 | etot = -16.2301327531109
+726000  ekin = 1.63503646092182 |  erot = 2.30649262262117 | epot = -21.5156851039584 | etot = -17.5741560204154
+727000  ekin = 2.46705454176008 |  erot = 3.19802987014479 | epot = -21.5382715508196 | etot = -15.8731871389148
+728000  ekin = 2.21709576272191 |  erot = 2.16616227421244 | epot = -21.5244744557248 | etot = -17.1412164187904
+729000  ekin = 1.89396537247993 |  erot = 1.66596987620967 | epot = -21.5644109232526 | etot = -18.004475674563
+730000  ekin = 1.78155182892059 |  erot = 2.15399661961713 | epot = -21.5594738957829 | etot = -17.6239254472452
+731000  ekin = 2.16713092512296 |  erot = 2.96875570154118 | epot = -21.4952326145865 | etot = -16.3593459879223
+732000  ekin = 2.40927355189018 |  erot = 2.27189990077002 | epot = -21.3831563581627 | etot = -16.7019829055024
+733000  ekin = 3.04824198143784 |  erot = 2.57289903054807 | epot = -21.429005165309 | etot = -15.8078641533231
+734000  ekin = 2.36703883022855 |  erot = 2.04468815017469 | epot = -21.4926214065432 | etot = -17.0808944261399
+735000  ekin = 2.13292788677937 |  erot = 1.55097035487251 | epot = -21.5455592190822 | etot = -17.8616609774303
+736000  ekin = 2.13562110082196 |  erot = 3.45795834862287 | epot = -21.6515763333194 | etot = -16.0579968838746
+737000  ekin = 1.73550703692746 |  erot = 3.58781244645382 | epot = -21.6785680654269 | etot = -16.3552485820456
+738000  ekin = 2.01136680767019 |  erot = 2.50533140705366 | epot = -21.7068415263434 | etot = -17.1901433116196
+739000  ekin = 1.85122466968333 |  erot = 2.19323904324285 | epot = -21.7211705032462 | etot = -17.6767067903201
+740000  ekin = 2.84677298867337 |  erot = 2.79086338446698 | epot = -21.7460997683893 | etot = -16.108463395249
+741000  ekin = 2.47281769013274 |  erot = 2.90867674862121 | epot = -21.8038806031312 | etot = -16.4223861643772
+742000  ekin = 2.74212748781964 |  erot = 3.26601844940295 | epot = -21.9417105639309 | etot = -15.9335646267083
+743000  ekin = 2.23337436613032 |  erot = 3.20752099935254 | epot = -22.0769938861091 | etot = -16.6360985206262
+744000  ekin = 2.01007582963959 |  erot = 3.79208398827071 | epot = -22.1581491314472 | etot = -16.3559893135369
+745000  ekin = 3.14168435406402 |  erot = 2.32756039064277 | epot = -22.1552791709709 | etot = -16.6860344262642
+746000  ekin = 2.96147960587595 |  erot = 2.64919778641529 | epot = -22.131657657659 | etot = -16.5209802653678
+747000  ekin = 2.31713973406909 |  erot = 2.0538838502724 | epot = -22.1362115743712 | etot = -17.7651879900297
+748000  ekin = 2.36228107661837 |  erot = 2.41530550223615 | epot = -22.1703943251347 | etot = -17.3928077462802
+749000  ekin = 2.07006713072585 |  erot = 2.7743291960411 | epot = -22.1708421357978 | etot = -17.3264458090308
+750000  ekin = 1.65834656870048 |  erot = 2.38415657369843 | epot = -22.2465520170919 | etot = -18.204048874693
+751000  ekin = 1.79302728344389 |  erot = 2.827102160061 | epot = -22.3488339479635 | etot = -17.7287045044586
+752000  ekin = 1.35555517803007 |  erot = 1.46019783589209 | epot = -22.4342877547318 | etot = -19.6185347408096
+753000  ekin = 1.88586262445723 |  erot = 2.44014879801272 | epot = -22.3837690917336 | etot = -18.0577576692636
+754000  ekin = 1.74745498380874 |  erot = 2.73612011854199 | epot = -22.2852965474798 | etot = -17.8017214451291
+755000  ekin = 2.39590781949902 |  erot = 2.41019902787154 | epot = -22.2066358684386 | etot = -17.400529021068
+756000  ekin = 1.83745653598818 |  erot = 2.79024351605605 | epot = -22.133592240187 | etot = -17.5058921881428
+757000  ekin = 1.97281200687049 |  erot = 2.57792722235948 | epot = -22.0604464398181 | etot = -17.5097072105881
+758000  ekin = 1.18945619136922 |  erot = 2.72372183682492 | epot = -21.9899494795137 | etot = -18.0767714513196
+759000  ekin = 2.16230453116658 |  erot = 1.39722896511084 | epot = -22.0003304659983 | etot = -18.4407969697208
+760000  ekin = 2.57253050230035 |  erot = 2.33269711137819 | epot = -22.0357457302398 | etot = -17.1305181165612
+761000  ekin = 2.08545216810511 |  erot = 2.24940559703297 | epot = -22.1132097744113 | etot = -17.7783520092733
+762000  ekin = 2.13509249172209 |  erot = 1.66078369856518 | epot = -22.1380840935026 | etot = -18.3422079032154
+763000  ekin = 2.42851727622128 |  erot = 3.36016749294484 | epot = -22.2079173436287 | etot = -16.4192325744626
+764000  ekin = 2.84703530894743 |  erot = 2.79172375883345 | epot = -22.2143624032421 | etot = -16.5756033354612
+765000  ekin = 1.81325658345262 |  erot = 2.77448180912351 | epot = -22.1194010453623 | etot = -17.5316626527862
+766000  ekin = 2.64831101430988 |  erot = 2.3138164970859 | epot = -21.9919179324216 | etot = -17.0297904210258
+767000  ekin = 2.58949745571041 |  erot = 2.86718473216884 | epot = -21.9087370669524 | etot = -16.4520548790732
+768000  ekin = 1.86313167956692 |  erot = 2.78552244417217 | epot = -21.9381577980074 | etot = -17.2895036742683
+769000  ekin = 2.40162376419982 |  erot = 2.31402374045875 | epot = -22.0373843590672 | etot = -17.3217368544087
+770000  ekin = 2.49146487205159 |  erot = 3.23101926076328 | epot = -22.1439576198693 | etot = -16.4214734870544
+771000  ekin = 2.33226337742861 |  erot = 2.27787220200643 | epot = -22.1812213688414 | etot = -17.5710857894063
+772000  ekin = 2.28990016215835 |  erot = 2.99389364569332 | epot = -22.2765115340955 | etot = -16.9927177262439
+773000  ekin = 2.23002457595115 |  erot = 1.82240115552767 | epot = -22.3379686916384 | etot = -18.2855429601596
+774000  ekin = 2.82350297312971 |  erot = 2.21054815770298 | epot = -22.331524297742 | etot = -17.2974731669093
+775000  ekin = 1.82305982105504 |  erot = 1.87100336542221 | epot = -22.2729891281483 | etot = -18.578925941671
+776000  ekin = 1.39169167990077 |  erot = 3.16027505319296 | epot = -22.2459295451276 | etot = -17.6939628120339
+777000  ekin = 1.6265637770548 |  erot = 2.80881827044756 | epot = -22.1611617112313 | etot = -17.7257796637289
+778000  ekin = 1.49436478903862 |  erot = 2.24161236856226 | epot = -22.1732646444852 | etot = -18.4372874868843
+779000  ekin = 1.88107404119766 |  erot = 1.90732846459751 | epot = -22.2125828989308 | etot = -18.4241803931357
+780000  ekin = 1.70209634464211 |  erot = 2.30515299210351 | epot = -22.2800747799124 | etot = -18.2728254431668
+781000  ekin = 2.12615575710868 |  erot = 2.5606535839807 | epot = -22.3657963731658 | etot = -17.6789870320765
+782000  ekin = 2.60319344794517 |  erot = 1.9571688066736 | epot = -22.278889588664 | etot = -17.7185273340452
+783000  ekin = 2.19489638548848 |  erot = 2.9003350616753 | epot = -22.2004563501245 | etot = -17.1052249029607
+784000  ekin = 2.84914111009349 |  erot = 2.24051018422878 | epot = -22.2093010900996 | etot = -17.1196497957773
+785000  ekin = 3.14240765153577 |  erot = 2.92860772919915 | epot = -22.2500274240077 | etot = -16.1790120432728
+786000  ekin = 2.83372300736036 |  erot = 3.44593690351849 | epot = -22.2923595270367 | etot = -16.0126996161579
+787000  ekin = 2.41074903520556 |  erot = 3.01381650302092 | epot = -22.2329745868673 | etot = -16.8084090486408
+788000  ekin = 1.99557665602945 |  erot = 2.01600225895996 | epot = -22.1996915458458 | etot = -18.1881126308564
+789000  ekin = 2.46258971641133 |  erot = 2.27406771625316 | epot = -22.1314921413931 | etot = -17.3948347087286
+790000  ekin = 3.5794195002921 |  erot = 2.82440864812442 | epot = -22.0691321886934 | etot = -15.6653040402769
+791000  ekin = 3.1240271028451 |  erot = 2.42401718962737 | epot = -22.0808685046086 | etot = -16.5328242121361
+792000  ekin = 3.95429056548242 |  erot = 1.97241939137157 | epot = -22.0156932891881 | etot = -16.0889833323341
+793000  ekin = 2.26828416500901 |  erot = 2.58677202552917 | epot = -21.9219598803777 | etot = -17.0669036898395
+794000  ekin = 2.16106559150924 |  erot = 2.44310931274122 | epot = -21.7619518452423 | etot = -17.1577769409919
+795000  ekin = 1.62519700428841 |  erot = 2.41826691867446 | epot = -21.6012749849542 | etot = -17.5578110619913
+796000  ekin = 2.18377144801669 |  erot = 2.13093440679001 | epot = -21.4820337714693 | etot = -17.1673279166626
+797000  ekin = 1.81427862345353 |  erot = 1.99534051513419 | epot = -21.4739195915569 | etot = -17.6643004529692
+798000  ekin = 2.2201219513299 |  erot = 2.51363796316553 | epot = -21.5008270155092 | etot = -16.7670671010138
+799000  ekin = 1.88984581553595 |  erot = 2.87047971528298 | epot = -21.4708608053325 | etot = -16.7105352745136
+800000  ekin = 2.14235800297794 |  erot = 2.35196377273805 | epot = -21.3792596865246 | etot = -16.8849379108086
+801000  ekin = 1.84302686949433 |  erot = 1.65480855802629 | epot = -21.2211741734437 | etot = -17.7233387459231
+802000  ekin = 2.20305615004888 |  erot = 2.22355768328245 | epot = -21.1073599995259 | etot = -16.6807461661946
+803000  ekin = 2.64836814873033 |  erot = 1.90761871804858 | epot = -21.0752041885471 | etot = -16.5192173217682
+804000  ekin = 2.34495845479317 |  erot = 2.89112045330492 | epot = -21.0176734836814 | etot = -15.7815945755833
+805000  ekin = 1.79915640284781 |  erot = 2.71685844764875 | epot = -20.8858433761952 | etot = -16.3698285256987
+806000  ekin = 1.74992507845556 |  erot = 2.08517047523252 | epot = -20.8503301901419 | etot = -17.0152346364538
+807000  ekin = 1.57172452594494 |  erot = 1.70422569898767 | epot = -20.9092333967053 | etot = -17.6332831717727
+808000  ekin = 2.08106901002531 |  erot = 2.4036706521883 | epot = -20.9858691795981 | etot = -16.5011295173845
+809000  ekin = 2.61736488835992 |  erot = 1.51251405170843 | epot = -20.9790910298502 | etot = -16.8492120897819
+810000  ekin = 3.07344763503492 |  erot = 2.65428122600395 | epot = -20.896297890317 | etot = -15.1685690292781
+811000  ekin = 3.028899831017 |  erot = 3.61686315729187 | epot = -20.939661602879 | etot = -14.2938986145701
+812000  ekin = 2.13832655324419 |  erot = 2.7919099294265 | epot = -21.0260005012597 | etot = -16.095764018589
+813000  ekin = 2.19077235410927 |  erot = 3.16158040032406 | epot = -21.2169108164964 | etot = -15.8645580620631
+814000  ekin = 1.70775111413747 |  erot = 2.98436840501864 | epot = -21.3089511890131 | etot = -16.6168316698569
+815000  ekin = 2.14630779714624 |  erot = 2.27335416843263 | epot = -21.3099230783927 | etot = -16.8902611128138
+816000  ekin = 2.70331501775258 |  erot = 1.53093796189124 | epot = -21.3384418834226 | etot = -17.1041889037788
+817000  ekin = 2.55738086811903 |  erot = 2.58558173150041 | epot = -21.4691891608916 | etot = -16.3262265612722
+818000  ekin = 2.27829786328906 |  erot = 2.26089725682103 | epot = -21.5162183667694 | etot = -16.9770232466593
+819000  ekin = 2.10478260130361 |  erot = 3.02380855832961 | epot = -21.5292309310153 | etot = -16.4006397713821
+820000  ekin = 2.50608188233135 |  erot = 2.71783485224719 | epot = -21.5036816055507 | etot = -16.2797648709722
+821000  ekin = 2.62609848062629 |  erot = 2.55164634943844 | epot = -21.478766185164 | etot = -16.3010213550993
+822000  ekin = 3.63941681915299 |  erot = 2.20246894917129 | epot = -21.4688230156577 | etot = -15.6269372473334
+823000  ekin = 3.58953515450024 |  erot = 2.73556206545619 | epot = -21.4650227341943 | etot = -15.1399255142378
+824000  ekin = 4.11304720722591 |  erot = 3.2917459513548 | epot = -21.4062011377905 | etot = -14.0014079792098
+825000  ekin = 2.90620097853796 |  erot = 3.46409084826251 | epot = -21.2436944546109 | etot = -14.8734026278105
+826000  ekin = 1.72188438195169 |  erot = 1.97028277378148 | epot = -21.0473904580338 | etot = -17.3552233023007
+827000  ekin = 1.9124069409458 |  erot = 2.55760488338657 | epot = -20.9206700763425 | etot = -16.4506582520101
+828000  ekin = 2.38145056979363 |  erot = 2.55544957149182 | epot = -20.8204865756543 | etot = -15.8835864343689
+829000  ekin = 2.24733826946605 |  erot = 1.78474837345228 | epot = -20.7084449579388 | etot = -16.6763583150204
+830000  ekin = 2.52795893691035 |  erot = 2.34146724282711 | epot = -20.5883731027638 | etot = -15.7189469230264
+831000  ekin = 2.68310001004752 |  erot = 2.07407005901145 | epot = -20.4364451382899 | etot = -15.679275069231
+832000  ekin = 2.6732342426401 |  erot = 2.02167788192499 | epot = -20.3691783993746 | etot = -15.6742662748095
+833000  ekin = 2.55071664949192 |  erot = 2.59972899624767 | epot = -20.3036213925319 | etot = -15.1531757467923
+834000  ekin = 2.87089088359563 |  erot = 2.32463192225235 | epot = -20.2984653371648 | etot = -15.1029425313168
+835000  ekin = 2.77558903596269 |  erot = 2.73757154391999 | epot = -20.4022293845421 | etot = -14.8890688046595
+836000  ekin = 2.57713146919653 |  erot = 2.85322310545496 | epot = -20.5403137141641 | etot = -15.1099591395126
+837000  ekin = 1.78075406754283 |  erot = 1.97503243561096 | epot = -20.5889142070484 | etot = -16.8331277038946
+838000  ekin = 1.98032617531701 |  erot = 2.7982946707394 | epot = -20.6049667376349 | etot = -15.8263458915785
+839000  ekin = 2.0003179521848 |  erot = 2.70198331564815 | epot = -20.5921495833285 | etot = -15.8898483154955
+840000  ekin = 1.70031236242703 |  erot = 2.95685689490568 | epot = -20.6678372916037 | etot = -16.010668034271
+841000  ekin = 2.77705100359315 |  erot = 2.84742847205069 | epot = -20.7929304121763 | etot = -15.1684509365325
+842000  ekin = 2.54393458307436 |  erot = 2.87172695192627 | epot = -20.8173418291016 | etot = -15.401680294101
+843000  ekin = 2.00273625390939 |  erot = 2.63437491598434 | epot = -20.8053999188197 | etot = -16.1682887489259
+844000  ekin = 1.52900749569349 |  erot = 1.92882434140971 | epot = -20.8427655387949 | etot = -17.3849337016917
+845000  ekin = 2.27176799938834 |  erot = 2.308436365406 | epot = -20.9384881501645 | etot = -16.3582837853702
+846000  ekin = 2.06718804989496 |  erot = 2.33108662324981 | epot = -21.008503215967 | etot = -16.6102285428222
+847000  ekin = 2.457310325364 |  erot = 2.64112097293887 | epot = -20.9624761048838 | etot = -15.8640448065809
+848000  ekin = 2.13894899278459 |  erot = 1.46487099434192 | epot = -20.9909626022984 | etot = -17.3871426151719
+849000  ekin = 2.0007946308419 |  erot = 2.48568109050424 | epot = -20.9995492646628 | etot = -16.5130735433167
+850000  ekin = 2.54186297995285 |  erot = 2.66929613872204 | epot = -20.9906717645298 | etot = -15.7795126458549
+851000  ekin = 2.16443404123472 |  erot = 2.92830981454153 | epot = -20.9932718794597 | etot = -15.9005280236835
+852000  ekin = 2.48255398040851 |  erot = 2.46238001266592 | epot = -21.018749118108 | etot = -16.0738151250336
+853000  ekin = 2.41541467016921 |  erot = 2.97520224443385 | epot = -20.9598722543997 | etot = -15.5692553397966
+854000  ekin = 2.35150751079563 |  erot = 2.85453387569363 | epot = -20.8693696367608 | etot = -15.6633282502715
+855000  ekin = 2.36749640703667 |  erot = 2.0675340835823 | epot = -20.8980197782034 | etot = -16.4629892875844
+856000  ekin = 2.52164598863741 |  erot = 2.75265020302047 | epot = -20.800830948998 | etot = -15.5265347573401
+857000  ekin = 2.55862872070476 |  erot = 3.03030828592914 | epot = -20.6910887919773 | etot = -15.1021517853434
+858000  ekin = 3.12628251408762 |  erot = 2.1455460426107 | epot = -20.6394579492303 | etot = -15.367629392532
+859000  ekin = 2.91259413572113 |  erot = 2.23773675238284 | epot = -20.6611486479508 | etot = -15.5108177598468
+860000  ekin = 2.88318377110752 |  erot = 1.51972062646443 | epot = -20.6828066069552 | etot = -16.2799022093833
+861000  ekin = 2.33529167415754 |  erot = 2.85116617791259 | epot = -20.6796212139896 | etot = -15.4931633619195
+862000  ekin = 3.06091745354043 |  erot = 1.86960550588563 | epot = -20.7257485328209 | etot = -15.7952255733949
+863000  ekin = 2.88295223464283 |  erot = 1.77743902656171 | epot = -20.8340328987095 | etot = -16.173641637505
+864000  ekin = 2.95602292127633 |  erot = 2.6505641071531 | epot = -21.016295456145 | etot = -15.4097084277156
+865000  ekin = 3.3172549369506 |  erot = 2.24347319046513 | epot = -21.1441095096619 | etot = -15.5833813822461
+866000  ekin = 2.8446879555804 |  erot = 3.16802464112883 | epot = -21.2275167371632 | etot = -15.214804140454
+867000  ekin = 2.74149808612435 |  erot = 3.09628634794253 | epot = -21.2140642048229 | etot = -15.376279770756
+868000  ekin = 2.19141484864809 |  erot = 2.23765996064101 | epot = -21.1661691183494 | etot = -16.7370943090603
+869000  ekin = 2.92726848075923 |  erot = 2.49663936074752 | epot = -21.1109612585256 | etot = -15.6870534170189
+870000  ekin = 2.47986538741064 |  erot = 2.11907230969515 | epot = -21.0900293946685 | etot = -16.4910916975627
+871000  ekin = 2.18342640526418 |  erot = 2.37474045896628 | epot = -20.9804914418025 | etot = -16.422324577572
+872000  ekin = 1.52873571215978 |  erot = 2.08908078804674 | epot = -20.9343176993392 | etot = -17.3165011991327
+873000  ekin = 1.39281578471524 |  erot = 2.29034780878957 | epot = -21.0007866828842 | etot = -17.3176230893794
+874000  ekin = 1.40786554880768 |  erot = 2.77007970032348 | epot = -21.160084274243 | etot = -16.9821390251118
+875000  ekin = 1.18320018517441 |  erot = 2.7305884288351 | epot = -21.2959059488291 | etot = -17.3821173348196
+876000  ekin = 1.8300189393038 |  erot = 2.99586941144887 | epot = -21.3298635968753 | etot = -16.5039752461226
+877000  ekin = 2.38032906471076 |  erot = 2.03722695211227 | epot = -21.4152790752831 | etot = -16.99772305846
+878000  ekin = 2.1293851684127 |  erot = 1.75666654131943 | epot = -21.412657760354 | etot = -17.5266060506219
+879000  ekin = 2.23837299177368 |  erot = 2.71307243504657 | epot = -21.4006541150457 | etot = -16.4492086882254
+880000  ekin = 2.68032631557358 |  erot = 2.78439945590096 | epot = -21.4462782448912 | etot = -15.9815524734167
+881000  ekin = 2.86810525851389 |  erot = 2.35959915589952 | epot = -21.4314549447334 | etot = -16.20375053032
+882000  ekin = 2.33172283615115 |  erot = 2.17176020371467 | epot = -21.369535469283 | etot = -16.8660524294172
+883000  ekin = 2.36331150998289 |  erot = 1.97634374053966 | epot = -21.1748990104138 | etot = -16.8352437598913
+884000  ekin = 2.53782271833829 |  erot = 2.25243670168427 | epot = -21.0795767771653 | etot = -16.2893173571427
+885000  ekin = 2.86057103069745 |  erot = 2.27462544190307 | epot = -21.0782171958267 | etot = -15.9430207232262
+886000  ekin = 3.17034195996096 |  erot = 1.74832646729409 | epot = -21.1280719510453 | etot = -16.2094035237903
+887000  ekin = 2.66023408534638 |  erot = 2.49426802108016 | epot = -21.1909579488462 | etot = -16.0364558424197
+888000  ekin = 2.14156056158802 |  erot = 2.83065920295552 | epot = -21.2749898508176 | etot = -16.302770086274
+889000  ekin = 2.13776380125426 |  erot = 2.19994227158624 | epot = -21.1902576201104 | etot = -16.8525515472699
+890000  ekin = 1.76446650263826 |  erot = 2.97354753014624 | epot = -21.2518724314555 | etot = -16.513858398671
+891000  ekin = 1.64433607192947 |  erot = 2.28044235221045 | epot = -21.3759471910581 | etot = -17.4511687669181
+892000  ekin = 1.97381907006142 |  erot = 2.35969977765342 | epot = -21.5200869372681 | etot = -17.1865680895533
+893000  ekin = 1.77998159671209 |  erot = 1.83959134574388 | epot = -21.5960425863495 | etot = -17.9764696438935
+894000  ekin = 2.8098996128374 |  erot = 2.80337844303785 | epot = -21.6896955865519 | etot = -16.0764175306767
+895000  ekin = 2.03570642281182 |  erot = 2.73641442629084 | epot = -21.77632807541 | etot = -17.0042072263074
+896000  ekin = 1.6670401968188 |  erot = 2.55842313387756 | epot = -21.9079691828366 | etot = -17.6825058521403
+897000  ekin = 1.79364820755772 |  erot = 2.35937074837063 | epot = -22.0466195733302 | etot = -17.8936006174018
+898000  ekin = 1.84103348909591 |  erot = 2.4159698011209 | epot = -22.0792153246985 | etot = -17.8222120344817
+899000  ekin = 1.6644807831865 |  erot = 3.06295573986192 | epot = -22.0050930291629 | etot = -17.2776565061145
+900000  ekin = 2.15301263014261 |  erot = 2.62503812958044 | epot = -21.9769631774149 | etot = -17.1989124176918
+901000  ekin = 2.43323525076021 |  erot = 2.69661561775585 | epot = -22.0455467285607 | etot = -16.9156958600446
+902000  ekin = 2.57983518470479 |  erot = 2.40634661051271 | epot = -22.0504126836938 | etot = -17.0642308884763
+903000  ekin = 2.38804084084236 |  erot = 2.40369143268286 | epot = -22.0548572254258 | etot = -17.2631249519006
+904000  ekin = 1.9975679938241 |  erot = 3.15736733739655 | epot = -22.0783783499621 | etot = -16.9234430187414
+905000  ekin = 2.28042135995781 |  erot = 2.20746001153526 | epot = -22.092475444409 | etot = -17.604594072916
+906000  ekin = 2.49914497220395 |  erot = 1.67106173041057 | epot = -22.0649292741971 | etot = -17.8947225715826
+907000  ekin = 2.34170753461351 |  erot = 2.16830189815579 | epot = -21.9182395193391 | etot = -17.4082300865698
+908000  ekin = 2.83101675354561 |  erot = 2.39226452568031 | epot = -21.9393923471479 | etot = -16.7161110679219
+909000  ekin = 3.13519044247878 |  erot = 2.07053636961478 | epot = -22.044039894957 | etot = -16.8383130828634
+910000  ekin = 2.91492350277448 |  erot = 3.54269221448408 | epot = -22.1774209001616 | etot = -15.719805182903
+911000  ekin = 1.86299522014884 |  erot = 2.75425299355676 | epot = -22.2318842654016 | etot = -17.614636051696
+912000  ekin = 2.64270620869814 |  erot = 1.86916034984858 | epot = -22.2816929482531 | etot = -17.7698263897064
+913000  ekin = 2.45835259040075 |  erot = 2.03343540339216 | epot = -22.4051980318983 | etot = -17.9134100381054
+914000  ekin = 2.01630257583653 |  erot = 3.01931541129968 | epot = -22.505580829989 | etot = -17.4699628428528
+915000  ekin = 2.73550820750709 |  erot = 2.14051989379169 | epot = -22.5067223019054 | etot = -17.6306942006067
+916000  ekin = 2.38833694849903 |  erot = 3.26236542376325 | epot = -22.5299732656691 | etot = -16.8792708934068
+917000  ekin = 2.21211072529667 |  erot = 2.24425221182159 | epot = -22.5175498112378 | etot = -18.0611868741195
+918000  ekin = 2.11721632678553 |  erot = 2.05681940825278 | epot = -22.4485798442659 | etot = -18.2745441092275
+919000  ekin = 2.6606540164524 |  erot = 2.41853759346262 | epot = -22.4819256778217 | etot = -17.4027340679066
+920000  ekin = 3.26471044916532 |  erot = 2.75531911342505 | epot = -22.5858600689149 | etot = -16.5658305063245
+921000  ekin = 2.72028388628927 |  erot = 1.9696059637128 | epot = -22.639440275186 | etot = -17.949550425184
+922000  ekin = 1.43428549123066 |  erot = 1.52428475569853 | epot = -22.6914991306332 | etot = -19.732928883704
+923000  ekin = 1.67603986848274 |  erot = 1.86522020655464 | epot = -22.7510571233686 | etot = -19.2097970483313
+924000  ekin = 2.15000311118185 |  erot = 1.53327070095755 | epot = -22.722341324193 | etot = -19.0390675120536
+925000  ekin = 2.27769316315993 |  erot = 1.3558291477729 | epot = -22.6317669747038 | etot = -18.9982446637709
+926000  ekin = 2.0037075380337 |  erot = 2.07123237010034 | epot = -22.5811533157097 | etot = -18.5062134075756
+927000  ekin = 2.5163142824884 |  erot = 1.98711239136866 | epot = -22.6957752134474 | etot = -18.1923485395904
+928000  ekin = 2.57502157703452 |  erot = 2.51449316644151 | epot = -22.8486668477058 | etot = -17.7591521042298
+929000  ekin = 2.66015175923782 |  erot = 1.82991995656989 | epot = -22.8894816710891 | etot = -18.3994099552814
+930000  ekin = 2.41758548277495 |  erot = 2.00977019739402 | epot = -22.9023129289068 | etot = -18.4749572487378
+931000  ekin = 3.01936517399357 |  erot = 2.11115283295647 | epot = -22.8598478032752 | etot = -17.7293297963252
+932000  ekin = 2.34904883629147 |  erot = 1.87134929534042 | epot = -22.900230384769 | etot = -18.6798322531371
+933000  ekin = 2.16775611540091 |  erot = 2.83796264813669 | epot = -22.9075292968864 | etot = -17.9018105333488
+934000  ekin = 2.17428610858913 |  erot = 2.11891276299501 | epot = -22.9275911153101 | etot = -18.634392243726
+935000  ekin = 2.35380058127247 |  erot = 2.22719757040085 | epot = -22.9178791070039 | etot = -18.3368809553306
+936000  ekin = 2.29398857252167 |  erot = 2.52122883801967 | epot = -23.0254587453496 | etot = -18.2102413348082
+937000  ekin = 2.32405492839276 |  erot = 2.82571975062453 | epot = -23.1134869099967 | etot = -17.9637122309794
+938000  ekin = 2.46190818228192 |  erot = 1.99586541720566 | epot = -23.1690855883853 | etot = -18.7113119888978
+939000  ekin = 2.99494633358444 |  erot = 2.1120057997909 | epot = -23.1621265982256 | etot = -18.0551744648503
+940000  ekin = 3.76773061527755 |  erot = 2.67954167018356 | epot = -23.1020260319689 | etot = -16.6547537465078
+941000  ekin = 3.15108874053801 |  erot = 2.26610050109568 | epot = -23.0042404655517 | etot = -17.587051223918
+942000  ekin = 3.50311245643907 |  erot = 1.88373602143018 | epot = -22.9671180112669 | etot = -17.5802695333976
+943000  ekin = 3.82043792465856 |  erot = 2.71285823250348 | epot = -22.9404059827705 | etot = -16.4071098256085
+944000  ekin = 2.68278476017665 |  erot = 2.75585489458161 | epot = -22.919058077481 | etot = -17.4804184227228
+945000  ekin = 2.55880828345198 |  erot = 2.02741981318914 | epot = -22.8232630911495 | etot = -18.2370349945083
+946000  ekin = 2.47548691870273 |  erot = 1.66864059361738 | epot = -22.6586979544826 | etot = -18.5145704421625
+947000  ekin = 2.41867478100658 |  erot = 1.99274780926995 | epot = -22.5542133657 | etot = -18.1427907754235
+948000  ekin = 3.54970439277899 |  erot = 2.57756240201333 | epot = -22.4104376157296 | etot = -16.2831708209373
+949000  ekin = 2.98589976166071 |  erot = 2.44208964275302 | epot = -22.1971411230011 | etot = -16.7691517185873
+950000  ekin = 1.82147308870195 |  erot = 3.05083899379338 | epot = -22.0435130221227 | etot = -17.1712009396274
+951000  ekin = 2.20031505253436 |  erot = 2.38004890424644 | epot = -22.0174402075992 | etot = -17.4370762508184
+952000  ekin = 2.14165422682636 |  erot = 1.67045420750585 | epot = -21.9875031647927 | etot = -18.1753947304605
+953000  ekin = 2.2983346942831 |  erot = 1.97349532600851 | epot = -21.9532851584681 | etot = -17.6814551381765
+954000  ekin = 1.48835290094507 |  erot = 3.35692451991831 | epot = -21.8812774176255 | etot = -17.0359999967621
+955000  ekin = 1.87513794155827 |  erot = 2.65898918540887 | epot = -21.7919528937348 | etot = -17.2578257667677
+956000  ekin = 1.6947359470094 |  erot = 2.15427252360414 | epot = -21.7268035908356 | etot = -17.877795120222
+957000  ekin = 1.75579814865835 |  erot = 1.63901039608816 | epot = -21.700727032202 | etot = -18.3059184874555
+958000  ekin = 1.59869777656518 |  erot = 2.20104985114387 | epot = -21.7023937250484 | etot = -17.9026460973393
+959000  ekin = 2.58438881562724 |  erot = 2.4897790743314 | epot = -21.7153511733982 | etot = -16.6411832834396
+960000  ekin = 2.53916903929276 |  erot = 2.05995138561213 | epot = -21.7134163297425 | etot = -17.1142959048376
+961000  ekin = 2.28282707786747 |  erot = 2.18347157951504 | epot = -21.7152390799838 | etot = -17.2489404226013
+962000  ekin = 1.65520100959905 |  erot = 3.51416445242775 | epot = -21.7329558565076 | etot = -16.5635903944808
+963000  ekin = 1.99568689924178 |  erot = 1.50126173817713 | epot = -21.6847527677603 | etot = -18.1878041303413
+964000  ekin = 2.18616111169191 |  erot = 2.27601428306196 | epot = -21.621271673579 | etot = -17.1590962788252
+965000  ekin = 2.12688674785305 |  erot = 2.31141713690626 | epot = -21.6018715374842 | etot = -17.1635676527249
+966000  ekin = 3.18043989665769 |  erot = 3.42455452205085 | epot = -21.638305203769 | etot = -15.0333107850605
+967000  ekin = 3.07300409154252 |  erot = 2.17511749698304 | epot = -21.5951488445701 | etot = -16.3470272560445
+968000  ekin = 2.08663150655529 |  erot = 2.13997027735021 | epot = -21.5232721871232 | etot = -17.2966704032177
+969000  ekin = 2.26951411936363 |  erot = 2.21822796004341 | epot = -21.4611553284775 | etot = -16.9734132490705
+970000  ekin = 2.49167396599781 |  erot = 2.62083774678039 | epot = -21.4077353682587 | etot = -16.2952236554805
+971000  ekin = 2.497450596106 |  erot = 2.64553775005007 | epot = -21.3712924820092 | etot = -16.2283041358532
+972000  ekin = 3.2069302084461 |  erot = 2.4701129448845 | epot = -21.3144344371103 | etot = -15.6373912837797
+973000  ekin = 3.35935448087941 |  erot = 2.62917582888825 | epot = -21.2433830591837 | etot = -15.254852749416
+974000  ekin = 2.71069552226069 |  erot = 2.13944446989067 | epot = -21.1404268855179 | etot = -16.2902868933666
+975000  ekin = 1.81165819781674 |  erot = 2.10218924092727 | epot = -21.0499905566304 | etot = -17.1361431178864
+976000  ekin = 2.36984742020937 |  erot = 1.38488988265325 | epot = -20.9803229653515 | etot = -17.2255856624889
+977000  ekin = 2.83728662155799 |  erot = 3.02976542728586 | epot = -21.086860961914 | etot = -15.2198089130701
+978000  ekin = 3.14169266917128 |  erot = 3.0279981203262 | epot = -21.1408187166748 | etot = -14.9711279271773
+979000  ekin = 3.63725915757345 |  erot = 2.47075910077982 | epot = -21.0348329782418 | etot = -14.9268147198885
+980000  ekin = 3.42622785415583 |  erot = 3.24164435781272 | epot = -20.9604411583362 | etot = -14.2925689463677
+981000  ekin = 2.9282364939793 |  erot = 2.44516658563954 | epot = -20.999389015838 | etot = -15.6259859362192
+982000  ekin = 2.0455891107008 |  erot = 2.21302288881361 | epot = -21.0172581853275 | etot = -16.7586461858131
+983000  ekin = 2.56053983213181 |  erot = 1.98406283304104 | epot = -21.0054554868711 | etot = -16.4608528216982
+984000  ekin = 2.31455025377678 |  erot = 2.58584391470351 | epot = -21.0528748947299 | etot = -16.1524807262496
+985000  ekin = 2.31703817263368 |  erot = 2.99965025262552 | epot = -21.1270579315131 | etot = -15.8103695062539
+986000  ekin = 2.05103854432386 |  erot = 2.1535155091137 | epot = -21.2182405597612 | etot = -17.0136865063236
+987000  ekin = 2.41899263793244 |  erot = 1.58416150281503 | epot = -21.1906087726859 | etot = -17.1874546319384
+988000  ekin = 2.75135283132848 |  erot = 2.70498731016258 | epot = -21.09026978368 | etot = -15.633929642189
+989000  ekin = 2.29408577956131 |  erot = 2.85656205344493 | epot = -21.0178170251465 | etot = -15.8671691921403
+990000  ekin = 2.23414139649767 |  erot = 2.58987928207187 | epot = -20.9412338597721 | etot = -16.1172131812026
+991000  ekin = 2.20140095465642 |  erot = 2.53421928109187 | epot = -20.8284298905317 | etot = -16.0928096547834
+992000  ekin = 1.73516341340694 |  erot = 2.49726908126814 | epot = -20.8981414535471 | etot = -16.665708958872
+993000  ekin = 1.38883779880922 |  erot = 1.96818984395137 | epot = -20.9939445972527 | etot = -17.6369169544921
+994000  ekin = 1.48978908674571 |  erot = 2.95636513336706 | epot = -21.0608370227912 | etot = -16.6146828026784
+995000  ekin = 2.31404204513712 |  erot = 1.67482961392509 | epot = -21.1264761824825 | etot = -17.1376045234203
+996000  ekin = 2.89776504847011 |  erot = 2.85063328331353 | epot = -21.0879631716189 | etot = -15.3395648398353
+997000  ekin = 3.12980664910277 |  erot = 2.14994147346883 | epot = -21.0789162715404 | etot = -15.7991681489688
+998000  ekin = 2.21592279552962 |  erot = 3.03017611615784 | epot = -20.9989402817529 | etot = -15.7528413700654
+999000  ekin = 2.60947995309596 |  erot = 1.73829419308785 | epot = -20.9136108602423 | etot = -16.5658367140585
+1000000  ekin = 2.32269547490306 |  erot = 2.87794942105203 | epot = -20.9071852604882 | etot = -15.7065403645331
+ 1000000   0.10323091    -1.356822  0.050122912   -1.1615306 0.00013791576 
+Loop time of 52.0267 on 4 procs for 1000000 steps with 16 atoms
+
+Performance: 16606.850 tau/day, 19220.892 timesteps/s
+96.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.92946    | 16.932     | 31.787     | 338.2 | 32.55
+Bond    | 0.12904    | 0.54878    | 0.89134    |  46.8 |  1.05
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 4.2008     | 5.1678     | 6.1197     |  36.6 |  9.93
+Output  | 2.1e-05    | 3.15e-05   | 3.6e-05    |   0.0 |  0.00
+Modify  | 0.32128    | 3.4221     | 6.4024     | 143.6 |  6.58
+Other   |            | 25.96      |            |       | 49.89
+
+Nlocal:    4 ave 8 max 0 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Nghost:    9 ave 10 max 8 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs:    34.5 ave 67 max 0 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 138
+Ave neighs/atom = 8.625
+Ave special neighs/atom = 3.75
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:52
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1
deleted file mode 100644
index 56f1b72277..0000000000
--- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1
+++ /dev/null
@@ -1,172 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-variable number	equal 2
-variable ofreq	equal 1000
-variable efreq	equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary  p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex2
-  orthogonal box = (-20 -20 -20) to (20 20 20)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  16 atoms
-  reading velocities ...
-  16 velocities
-  16 ellipsoids
-  scanning bonds ...
-  2 = max bonds/atom
-  reading bonds ...
-  13 bonds
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-
-set atom * mass 3.1575
-  16 settings made for mass
-
-group all type 1 4
-16 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna/fene
-bond_coeff * 2.0 0.25 0.7525
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
-pair_coeff * * oxdna/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna/stk     seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna/hbond   seqav 0.0   8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
-
-# NVE ensemble
-#fix 1 all nve/dot
-fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
-
-run 10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.92828
-  ghost atom cutoff = 1.92828
-  binsize = 0.964142, bins = 42 42 42
-  5 neighbor lists, perpetual/occasional/extra = 5 0 0
-  (1) pair oxdna/excv, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-  (2) pair oxdna/stk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (3) pair oxdna/hbond, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (4) pair oxdna/xstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) pair oxdna/coaxstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -1.5402493 0.0070469125   -1.5332024 -8.5641987e-05 
-1000  ekin = 1.54234964773389 |  erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287
-2000  ekin = 1.85988866919215 |  erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165
-3000  ekin = 2.68354339452998 |  erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165
-4000  ekin = 2.04461800191989 |  erot = 1.49015219763162 | epot = -24.2959428773347 | etot = -20.7611726777832
-5000  ekin = 1.76794859210155 |  erot = 2.54289684465818 | epot = -24.2337587736863 | etot = -19.9229133369266
-6000  ekin = 3.1106424806079 |  erot = 2.04409805200892 | epot = -24.1585729744133 | etot = -19.0038324417964
-7000  ekin = 3.21360097519306 |  erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107
-8000  ekin = 2.82489935901743 |  erot = 2.66790555575696 | epot = -24.0194805097633 | etot = -18.526675594989
-9000  ekin = 2.69381302856378 |  erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972
-10000  ekin = 2.65765007662471 |  erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334
-   10000   0.11811778   -1.4992295  0.011864944   -1.3212615 -0.00013416809 
-Loop time of 0.295538 on 1 procs for 10000 steps with 16 atoms
-
-Performance: 29234.801 tau/day, 33836.575 timesteps/s
-99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.20959    | 0.20959    | 0.20959    |   0.0 | 70.92
-Bond    | 0.0073669  | 0.0073669  | 0.0073669  |   0.0 |  2.49
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0016472  | 0.0016472  | 0.0016472  |   0.0 |  0.56
-Output  | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 |   0.0 |  0.00
-Modify  | 0.073117   | 0.073117   | 0.073117   |   0.0 | 24.74
-Other   |            | 0.003813   |            |       |  1.29
-
-Nlocal:    16 ave 16 max 16 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    88 ave 88 max 88 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 88
-Ave neighs/atom = 5.5
-Ave special neighs/atom = 3.75
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4
deleted file mode 100644
index 5cb953cd8c..0000000000
--- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4
+++ /dev/null
@@ -1,172 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-variable number	equal 2
-variable ofreq	equal 1000
-variable efreq	equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary  p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex2
-  orthogonal box = (-20 -20 -20) to (20 20 20)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  16 atoms
-  reading velocities ...
-  16 velocities
-  16 ellipsoids
-  scanning bonds ...
-  2 = max bonds/atom
-  reading bonds ...
-  13 bonds
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-
-set atom * mass 3.1575
-  16 settings made for mass
-
-group all type 1 4
-16 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna/fene
-bond_coeff * 2.0 0.25 0.7525
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
-pair_coeff * * oxdna/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna/stk     seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna/hbond   seqav 0.0   8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna/hbond   seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
-
-# NVE ensemble
-#fix 1 all nve/dot
-fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
-
-run 10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.92828
-  ghost atom cutoff = 1.92828
-  binsize = 0.964142, bins = 42 42 42
-  5 neighbor lists, perpetual/occasional/extra = 5 0 0
-  (1) pair oxdna/excv, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-  (2) pair oxdna/stk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (3) pair oxdna/hbond, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (4) pair oxdna/xstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) pair oxdna/coaxstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -1.5402493 0.0070469125   -1.5332024 -8.5641987e-05 
-1000  ekin = 1.34565986428024 |  erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292
-2000  ekin = 2.15911766687235 |  erot = 2.16031365874707 | epot = -24.4723177103698 | etot = -20.1528863847504
-3000  ekin = 3.26561948796015 |  erot = 2.75651822936604 | epot = -24.412573068346 | etot = -18.3904353510198
-4000  ekin = 1.92438809241066 |  erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038506
-5000  ekin = 1.35986357015476 |  erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979
-6000  ekin = 2.19432475124593 |  erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421
-7000  ekin = 2.65619274477635 |  erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883
-8000  ekin = 2.51333548501168 |  erot = 2.34649854571051 | epot = -24.0812769481836 | etot = -19.2214429174614
-9000  ekin = 2.24506493169711 |  erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514
-10000  ekin = 2.36632635249862 |  erot = 1.7959247176153 | epot = -23.9002627850602 | etot = -19.7380117149463
-   10000   0.10517006   -1.5057137  0.011947302    -1.345871 -9.5924016e-05 
-Loop time of 0.251867 on 4 procs for 10000 steps with 16 atoms
-
-Performance: 34303.820 tau/day, 39703.495 timesteps/s
-97.8% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.0035377  | 0.092047   | 0.17435    |  26.0 | 36.55
-Bond    | 0.00065637 | 0.0031857  | 0.0053554  |   3.8 |  1.26
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.013929   | 0.01497    | 0.015733   |   0.6 |  5.94
-Output  | 5.0783e-05 | 5.2691e-05 | 5.3883e-05 |   0.0 |  0.02
-Modify  | 0.0013576  | 0.020825   | 0.040231   |  11.8 |  8.27
-Other   |            | 0.1208     |            |       | 47.96
-
-Nlocal:    4 ave 8 max 0 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Nghost:    9 ave 10 max 8 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Neighs:    34.5 ave 67 max 0 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 138
-Ave neighs/atom = 8.625
-Ave special neighs/atom = 3.75
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1
index 6aee3233dd..0ef671c603 100644
--- a/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1
@@ -32,7 +32,7 @@ Atoms
 9 3  4.860249842674775e-01  3.518234140414733e-01  3.897628551303121e-01 2 1 1
 10 4  5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1
 
-# Atom-ID, translational, rotational velocity
+# Atom-ID, translational velocity, angular momentum
 Velocities
 
 1  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1
index 5260e51330..9ff9d3c4db 100644
--- a/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1
@@ -1,6 +1,7 @@
 variable number	equal 1
 variable ofreq	equal 1000
 variable efreq	equal 1000
+variable T      equal 0.1
 
 units lj
 
@@ -30,19 +31,19 @@ bond_coeff * 2.0 0.25 0.7564
 # oxDNA pair interactions
 pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
 pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna2/stk     seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65   
+pair_coeff * * oxdna2/stk     seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
 pair_coeff * * oxdna2/hbond   seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
 pair_coeff 1 4 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
 pair_coeff 2 3 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
 pair_coeff * * oxdna2/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 
 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
-pair_coeff * * oxdna2/dh      0.1 1.0 0.815
+pair_coeff * * oxdna2/dh      ${T} 1.0 0.815
 
 # NVE ensemble
 fix 1 all nve/dot
-#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
 #fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
 
 timestep 1e-5
 
@@ -73,6 +74,6 @@ fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${e
 #dump_modify out sort id
 #dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
 
-run 10000
+run 1000000
 
 #write_restart config.${number}.*
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1
new file mode 100644
index 0000000000..a699d8726d
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1
@@ -0,0 +1,1172 @@
+LAMMPS (18 Jun 2019)
+variable number	equal 1
+variable ofreq	equal 1000
+variable efreq	equal 1000
+variable T      equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex1
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  10 atoms
+  reading velocities ...
+  10 velocities
+  10 ellipsoids
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  8 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  2 = max # of 1-4 neighbors
+  4 = max # of special neighbors
+  special bonds CPU = 0.000102 secs
+  read_data CPU = 0.002436 secs
+
+set atom * mass 3.1575
+  10 settings made for mass
+
+group all type 1 4
+10 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk     seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/stk     seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/hbond   seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna2/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
+pair_coeff * * oxdna2/dh      ${T} 1.0 0.815
+pair_coeff * * oxdna2/dh      0.1 1.0 0.815
+
+# NVE ensemble
+fix 1 all nve/dot
+#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
+
+run 1000000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.6274
+  ghost atom cutoff = 2.6274
+  binsize = 1.3137, bins = 31 31 31
+  6 neighbor lists, perpetual/occasional/extra = 6 0 0
+  (1) pair oxdna2/excv, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+  (2) pair oxdna2/stk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna2/hbond, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna2/xstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna2/coaxstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (6) pair oxdna2/dh, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -1.4712768  0.009525411   -1.4617514 4.663076e-06 
+1000  ekin = 0.00113086229080528 |  erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342
+2000  ekin = 0.0044853322434243 |  erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675
+3000  ekin = 0.00995035259649285 |  erot = 0.0381961780846484 | epot = -14.6656605650904 | etot = -14.6175140344093
+4000  ekin = 0.0173418024862054 |  erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659
+5000  ekin = 0.0264109356286075 |  erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355
+6000  ekin = 0.0368533113591442 |  erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157
+7000  ekin = 0.0483200640564843 |  erot = 0.192565862515508 | epot = -14.8583999612756 | etot = -14.6175140347036
+8000  ekin = 0.0604312317605998 |  erot = 0.244417870131508 | epot = -14.9223631366883 | etot = -14.6175140347962
+9000  ekin = 0.0727907119671751 |  erot = 0.299521949931839 | epot = -14.989826696789 | etot = -14.6175140348899
+10000  ekin = 0.0850022498875221 |  erot = 0.356777997217902 | epot = -15.0592942820869 | etot = -14.6175140349815
+11000  ekin = 0.0966857134041704 |  erot = 0.415102860829614 | epot = -15.1293026093013 | etot = -14.6175140350675
+12000  ekin = 0.107492790688446 |  erot = 0.473466334178045 | epot = -15.1984731600115 | etot = -14.617514035145
+13000  ekin = 0.117121180381715 |  erot = 0.530923485009724 | epot = -15.2655587006029 | etot = -14.6175140352115
+14000  ekin = 0.125326348459166 |  erot = 0.586641324447693 | epot = -15.329481708172 | etot = -14.6175140352651
+15000  ekin = 0.131930017119452 |  erot = 0.639918104234695 | epot = -15.389362156659 | etot = -14.6175140353048
+16000  ekin = 0.136824741331535 |  erot = 0.690194029501056 | epot = -15.4445328061632 | etot = -14.6175140353306
+17000  ekin = 0.139974218116303 |  erot = 0.73705286614779 | epot = -15.4945411196072 | etot = -14.6175140353432
+18000  ekin = 0.141409342139924 |  erot = 0.780214750583505 | epot = -15.5391381280674 | etot = -14.617514035344
+19000  ekin = 0.14122042490348 |  erot = 0.819521373491594 | epot = -15.5782558337303 | etot = -14.6175140353352
+20000  ekin = 0.139546371890615 |  erot = 0.854915474127934 | epot = -15.6119758813378 | etot = -14.6175140353193
+21000  ekin = 0.136561897558623 |  erot = 0.886417110947779 | epot = -15.6404930438051 | etot = -14.6175140352987
+22000  ekin = 0.132464002543739 |  erot = 0.914099368829953 | epot = -15.6640774066495 | etot = -14.6175140352758
+23000  ekin = 0.127458921012922 |  erot = 0.938065991541773 | epot = -15.6830389478072 | etot = -14.6175140352525
+24000  ekin = 0.121750582423385 |  erot = 0.958432936326242 | epot = -15.6976975539802 | etot = -14.6175140352305
+25000  ekin = 0.115531361418989 |  erot = 0.97531514293118 | epot = -15.7083605395609 | etot = -14.6175140352107
+26000  ekin = 0.108975565586104 |  erot = 0.988819027952036 | epot = -15.7153086287315 | etot = -14.6175140351934
+27000  ekin = 0.102235785319049 |  erot = 0.999040485514132 | epot = -15.7187903060115 | etot = -14.6175140351783
+28000  ekin = 0.095441943431881 |  erot = 1.00606759140964 | epot = -15.7190235700066 | etot = -14.6175140351651
+29000  ekin = 0.0887026587343887 |  erot = 1.00998681843601 | epot = -15.7162035123233 | etot = -14.6175140351529
+30000  ekin = 0.0821083868014372 |  erot = 1.01089138149893 | epot = -15.7105138034411 | etot = -14.6175140351407
+31000  ekin = 0.0757357206087773 |  erot = 1.00889031641317 | epot = -15.7021400721498 | etot = -14.6175140351278
+32000  ekin = 0.0696522149388972 |  erot = 1.00411701389994 | epot = -15.691283263952 | etot = -14.6175140351132
+33000  ekin = 0.0639211300028632 |  erot = 0.996736133735177 | epot = -15.6781712988344 | etot = -14.6175140350964
+34000  ekin = 0.0586055597939536 |  erot = 0.986948071943124 | epot = -15.6630676668141 | etot = -14.617514035077
+35000  ekin = 0.0537715085519321 |  erot = 0.97499041461744 | epot = -15.6462759582244 | etot = -14.617514035055
+36000  ekin = 0.0494895953264297 |  erot = 0.961136064967259 | epot = -15.6281396953245 | etot = -14.6175140350308
+37000  ekin = 0.0458351949405726 |  erot = 0.945687966086967 | epot = -15.6090371960325 | etot = -14.617514035005
+38000  ekin = 0.0428869588016531 |  erot = 0.928970560852795 | epot = -15.5893715546332 | etot = -14.6175140349787
+39000  ekin = 0.0407237982122988 |  erot = 0.9113183396798 | epot = -15.5695561728451 | etot = -14.617514034953
+40000  ekin = 0.0394205547754457 |  erot = 0.893062038097747 | epot = -15.5499966278026 | etot = -14.6175140349294
+41000  ekin = 0.0390427256107104 |  erot = 0.874513269990878 | epot = -15.5310700305109 | etot = -14.6175140349093
+42000  ekin = 0.0396407506458402 |  erot = 0.855948622306271 | epot = -15.5131034078461 | etot = -14.617514034894
+43000  ekin = 0.0412444930542154 |  erot = 0.837594480923697 | epot = -15.4963530088628 | etot = -14.6175140348849
+44000  ekin = 0.0438586280730372 |  erot = 0.819614069272971 | epot = -15.4809867322287 | etot = -14.6175140348826
+45000  ekin = 0.0474596621516281 |  erot = 0.802098297010783 | epot = -15.4670719940501 | etot = -14.6175140348877
+46000  ekin = 0.0519951857192148 |  erot = 0.785061947877571 | epot = -15.4545711684965 | etot = -14.6175140348997
+47000  ekin = 0.0573856747191636 |  erot = 0.76844639238657 | epot = -15.4433461020232 | etot = -14.6175140349174
+48000  ekin = 0.0635286843632004 |  erot = 0.75212933501618 | epot = -15.433172054319 | etot = -14.6175140349396
+49000  ekin = 0.070304673538874 |  erot = 0.735941123250837 | epot = -15.4237598317539 | etot = -14.6175140349642
+50000  ekin = 0.0775831019857076 |  erot = 0.719686007781425 | epot = -15.4147831447563 | etot = -14.6175140349892
+51000  ekin = 0.0852270843845694 |  erot = 0.703165726695028 | epot = -15.4059068460928 | etot = -14.6175140350132
+52000  ekin = 0.0930950223451647 |  erot = 0.686202231166125 | epot = -15.396811288546 | etot = -14.6175140350347
+53000  ekin = 0.101038429252995 |  erot = 0.668656546988927 | epot = -15.3872090112954 | etot = -14.6175140350535
+54000  ekin = 0.10889654098061 |  erot = 0.650441726174306 | epot = -15.3768523022246 | etot = -14.6175140350697
+55000  ekin = 0.116489881626234 |  erot = 0.631529329348001 | epot = -15.3655332460579 | etot = -14.6175140350836
+56000  ekin = 0.12361610349192 |  erot = 0.611950383382611 | epot = -15.35308052197 | etot = -14.6175140350954
+57000  ekin = 0.130051530401153 |  erot = 0.591792721317295 | epot = -15.3393582868232 | etot = -14.6175140351048
+58000  ekin = 0.135560625193501 |  erot = 0.571196690673292 | epot = -15.3242713509773 | etot = -14.6175140351105
+59000  ekin = 0.139913350827135 |  erot = 0.550350463180279 | epot = -15.307777849119 | etot = -14.6175140351115
+60000  ekin = 0.142907875045794 |  erot = 0.529485019662529 | epot = -15.2899069298147 | etot = -14.6175140351063
+61000  ekin = 0.144394224777542 |  erot = 0.508867904998907 | epot = -15.2707761648706 | etot = -14.6175140350941
+62000  ekin = 0.144294003785763 |  erot = 0.488794507592477 | epot = -15.2506025464531 | etot = -14.6175140350748
+63000  ekin = 0.142612256998146 |  erot = 0.469576039421557 | epot = -15.2297023314688 | etot = -14.6175140350491
+64000  ekin = 0.139439544726902 |  erot = 0.45152434495459 | epot = -15.2084779247003 | etot = -14.6175140350188
+65000  ekin = 0.134944526553566 |  erot = 0.434934714913839 | epot = -15.1873932764535 | etot = -14.6175140349861
+66000  ekin = 0.129359146358223 |  erot = 0.420068607767106 | epot = -15.1669417890788 | etot = -14.6175140349535
+67000  ekin = 0.122959458764236 |  erot = 0.407138362059705 | epot = -15.1476118557469 | etot = -14.617514034923
+68000  ekin = 0.116045210525559 |  erot = 0.396295631876262 | epot = -15.1298548772986 | etot = -14.6175140348968
+69000  ekin = 0.108920722072365 |  erot = 0.38762458997195 | epot = -15.1140593469202 | etot = -14.6175140348758
+70000  ekin = 0.101878740729572 |  erot = 0.381140173640836 | epot = -15.1005329492313 | etot = -14.6175140348609
+71000  ekin = 0.0951880561484016 |  erot = 0.376791007701538 | epot = -15.0894930987019 | etot = -14.617514034852
+72000  ekin = 0.0890849677261927 |  erot = 0.374466237250371 | epot = -15.0810652398255 | etot = -14.6175140348489
+73000  ekin = 0.0837682427021612 |  erot = 0.374005347599889 | epot = -15.0752876251531 | etot = -14.617514034851
+74000  ekin = 0.0793969849744096 |  erot = 0.375210076750601 | epot = -15.0721210965825 | etot = -14.6175140348575
+75000  ekin = 0.0760907865069267 |  erot = 0.377857644572265 | epot = -15.0714624659463 | etot = -14.6175140348671
+76000  ekin = 0.0739315834908328 |  erot = 0.381714646755152 | epot = -15.0731602651247 | etot = -14.6175140348788
+77000  ekin = 0.0729667273608161 |  erot = 0.386551032956121 | epot = -15.0770317952083 | etot = -14.6175140348914
+78000  ekin = 0.073212865507933 |  erot = 0.392153586683229 | epot = -15.0828804870951 | etot = -14.617514034904
+79000  ekin = 0.074660287835072 |  erot = 0.398338263929461 | epot = -15.09051258668 | etot = -14.6175140349155
+80000  ekin = 0.0772774298944847 |  erot = 0.404960669863083 | epot = -15.0997521346826 | etot = -14.6175140349251
+81000  ekin = 0.0810152396746107 |  erot = 0.411923913359048 | epot = -15.1104531879657 | etot = -14.617514034932
+82000  ekin = 0.0858111278279411 |  erot = 0.419183131304986 | epot = -15.1225082940691 | etot = -14.6175140349362
+83000  ekin = 0.0915922459205373 |  erot = 0.426746154030553 | epot = -15.1358524348887 | etot = -14.6175140349376
+84000  ekin = 0.0982778862653023 |  erot = 0.434670094582779 | epot = -15.1504620157846 | etot = -14.6175140349365
+85000  ekin = 0.105780875252123 |  erot = 0.443054055542032 | epot = -15.1663489657278 | etot = -14.6175140349337
+86000  ekin = 0.114007936320491 |  erot = 0.452028591870552 | epot = -15.183550563121 | etot = -14.6175140349299
+87000  ekin = 0.122859117093021 |  erot = 0.461742961599068 | epot = -15.2021161136185 | etot = -14.6175140349264
+88000  ekin = 0.132226490250365 |  erot = 0.472351454260961 | epot = -15.2220919794351 | etot = -14.6175140349238
+89000  ekin = 0.14199243043518 |  erot = 0.484000150228927 | epot = -15.2435066155872 | etot = -14.6175140349231
+90000  ekin = 0.152027823848745 |  erot = 0.49681531383988 | epot = -15.2663571726137 | etot = -14.6175140349251
+91000  ekin = 0.162190574344125 |  erot = 0.510894287760631 | epot = -15.2905988970349 | etot = -14.6175140349302
+92000  ekin = 0.172324730223241 |  erot = 0.526299304076712 | epot = -15.3161380692387 | etot = -14.6175140349387
+93000  ekin = 0.182260479602514 |  erot = 0.543054150883983 | epot = -15.342828665437 | etot = -14.6175140349505
+94000  ekin = 0.191815166424497 |  erot = 0.561143224560487 | epot = -15.3704724259505 | etot = -14.6175140349655
+95000  ekin = 0.200795384589871 |  erot = 0.580512230413669 | epot = -15.398821649987 | etot = -14.6175140349834
+96000  ekin = 0.209000133284301 |  erot = 0.601069706845445 | epot = -15.4275838751336 | etot = -14.6175140350039
+97000  ekin = 0.216224974983076 |  erot = 0.622688639933065 | epot = -15.4564276499427 | etot = -14.6175140350266
+98000  ekin = 0.222267131485452 |  erot = 0.645207670246426 | epot = -15.4849888367829 | etot = -14.617514035051
+99000  ekin = 0.226931474008822 |  erot = 0.668431711040234 | epot = -15.5128772201258 | etot = -14.6175140350768
+100000  ekin = 0.230037392185194 |  erot = 0.692132125756912 | epot = -15.5396835530455 | etot = -14.6175140351034
+101000  ekin = 0.231426538774339 |  erot = 0.716046886549487 | epot = -15.5649874604541 | etot = -14.6175140351302
+102000  ekin = 0.230971416186116 |  erot = 0.739881303910906 | epot = -15.5883667552535 | etot = -14.6175140351565
+103000  ekin = 0.228584676860968 |  erot = 0.763309953365433 | epot = -15.6094086654079 | etot = -14.6175140351815
+104000  ekin = 0.224228843046698 |  erot = 0.785980326921886 | epot = -15.6277232051725 | etot = -14.6175140352039
+105000  ekin = 0.217925953180593 |  erot = 0.807518535460022 | epot = -15.6429585238635 | etot = -14.6175140352229
+106000  ekin = 0.209766205881976 |  erot = 0.827537066837565 | epot = -15.6548173079567 | etot = -14.6175140352372
+107000  ekin = 0.19991466311948 |  erot = 0.845644346598459 | epot = -15.6630730449638 | etot = -14.6175140352459
+108000  ekin = 0.188614735691129 |  erot = 0.861455562303715 | epot = -15.6675843332431 | etot = -14.6175140352483
+109000  ekin = 0.176187061061687 |  erot = 0.874603999194433 | epot = -15.6683050955002 | etot = -14.6175140352441
+110000  ekin = 0.163022626611995 |  erot = 0.88475208463374 | epot = -15.6652887464792 | etot = -14.6175140352335
+111000  ekin = 0.14956938211077 |  erot = 0.89160140093568 | epot = -15.6586848182637 | etot = -14.6175140352173
+112000  ekin = 0.136312261124986 |  erot = 0.8949011206007 | epot = -15.6487274169225 | etot = -14.6175140351968
+113000  ekin = 0.123747404857758 |  erot = 0.894454602033368 | epot = -15.6357160420648 | etot = -14.6175140351736
+114000  ekin = 0.112352324429831 |  erot = 0.890124196452667 | epot = -15.6199905560322 | etot = -14.6175140351497
+115000  ekin = 0.102554569787556 |  erot = 0.881834585426713 | epot = -15.6019031903412 | etot = -14.6175140351269
+116000  ekin = 0.0947020047096738 |  erot = 0.869575126614186 | epot = -15.5817911664307 | etot = -14.6175140351068
+117000  ekin = 0.0890378681937318 |  erot = 0.853401690493949 | epot = -15.559953593778 | etot = -14.6175140350903
+118000  ekin = 0.0856833736308548 |  erot = 0.833438318818926 | epot = -15.5366357275277 | etot = -14.6175140350779
+119000  ekin = 0.0846297171118248 |  erot = 0.809878764032089 | epot = -15.5120225162133 | etot = -14.6175140350694
+120000  ekin = 0.0857402026936468 |  erot = 0.782987649501416 | epot = -15.4862418872589 | etot = -14.6175140350638
+121000  ekin = 0.088761978164944 |  erot = 0.753100709615785 | epot = -15.4593767228408 | etot = -14.61751403506
+122000  ekin = 0.0933458418336512 |  erot = 0.720623403982127 | epot = -15.4314832808722 | etot = -14.6175140350564
+123000  ekin = 0.0990718975139699 |  erot = 0.68602719834959 | epot = -15.4026131309152 | etot = -14.6175140350516
+124000  ekin = 0.105478567535099 |  erot = 0.649842971567299 | epot = -15.3728355741467 | etot = -14.6175140350443
+125000  ekin = 0.112092583657528 |  erot = 0.61265130691034 | epot = -15.3422579256011 | etot = -14.6175140350332
+126000  ekin = 0.118457948670349 |  erot = 0.575069793125981 | epot = -15.3110417768144 | etot = -14.617514035018
+127000  ekin = 0.124162352097832 |  erot = 0.537737821903371 | epot = -15.2794142089993 | etot = -14.6175140349981
+128000  ekin = 0.128860000475183 |  erot = 0.501299660072983 | epot = -15.2476736955218 | etot = -14.6175140349736
+129000  ekin = 0.132290197681538 |  erot = 0.466386755141783 | epot = -15.2161909877681 | etot = -14.6175140349448
+130000  ekin = 0.134291248323408 |  erot = 0.433600287194685 | epot = -15.1854055704302 | etot = -14.6175140349121
+131000  ekin = 0.134809368079367 |  erot = 0.403494917851113 | epot = -15.1558183208069 | etot = -14.6175140348764
+132000  ekin = 0.133902311413259 |  erot = 0.376564532721602 | epot = -15.1279808789733 | etot = -14.6175140348385
+133000  ekin = 0.131737425950174 |  erot = 0.353230559449875 | epot = -15.1024820201993 | etot = -14.6175140347993
+134000  ekin = 0.128583872250139 |  erot = 0.333833200745338 | epot = -15.0799311077557 | etot = -14.6175140347602
+135000  ekin = 0.124798858319487 |  erot = 0.31862567876175 | epot = -15.0609385718037 | etot = -14.6175140347224
+136000  ekin = 0.12080796695122 |  erot = 0.307771366705934 | epot = -15.0460933683448 | etot = -14.6175140346877
+137000  ekin = 0.117080018573556 |  erot = 0.301343503849859 | epot = -15.0359375570811 | etot = -14.6175140346577
+138000  ekin = 0.114097404451637 |  erot = 0.299327064918768 | epot = -15.0309385040046 | etot = -14.6175140346342
+139000  ekin = 0.112323403877397 |  erot = 0.301622293047273 | epot = -15.0314597315437 | etot = -14.6175140346191
+140000  ekin = 0.112168587317134 |  erot = 0.308049410073558 | epot = -15.0377320320047 | etot = -14.617514034614
+141000  ekin = 0.113958896787483 |  erot = 0.318354084563277 | epot = -15.0498270159712 | etot = -14.6175140346204
+142000  ekin = 0.117908250110044 |  erot = 0.332213334114174 | epot = -15.0676356188633 | etot = -14.6175140346391
+143000  ekin = 0.124098500240116 |  erot = 0.349241744868859 | epot = -15.0908542797794 | etot = -14.6175140346704
+144000  ekin = 0.132469049162244 |  erot = 0.36899804234383 | epot = -15.1189811262199 | etot = -14.6175140347138
+145000  ekin = 0.142817534773294 |  erot = 0.390992018433025 | epot = -15.1513235879745 | etot = -14.6175140347682
+146000  ekin = 0.154812002594044 |  erot = 0.414692148538822 | epot = -15.1870181859643 | etot = -14.6175140348315
+147000  ekin = 0.168013608208165 |  erot = 0.43953414756317 | epot = -15.2250617906724 | etot = -14.6175140349011
+148000  ekin = 0.181907755044192 |  erot = 0.46493071599216 | epot = -15.2643525060103 | etot = -14.617514034974
+149000  ekin = 0.195940689918404 |  erot = 0.490282644230507 | epot = -15.3037373691959 | etot = -14.6175140350469
+150000  ekin = 0.209558115498161 |  erot = 0.514991307802203 | epot = -15.3420634584171 | etot = -14.6175140351168
+151000  ekin = 0.222242375358722 |  erot = 0.538472447669863 | epot = -15.3782288582089 | etot = -14.6175140351803
+152000  ekin = 0.233545181100895 |  erot = 0.560170967504241 | epot = -15.4112301838403 | etot = -14.6175140352351
+153000  ekin = 0.243113638171897 |  erot = 0.579575715963473 | epot = -15.4402033894145 | etot = -14.6175140352791
+154000  ekin = 0.250708030719563 |  erot = 0.596234520730074 | epot = -15.4644565867606 | etot = -14.617514035311
+155000  ekin = 0.256210874594961 |  erot = 0.609768185048496 | epot = -15.4834930949732 | etot = -14.6175140353298
+156000  ekin = 0.259627463842806 |  erot = 0.619882772314079 | epot = -15.4970242714923 | etot = -14.6175140353354
+157000  ekin = 0.26107875673392 |  erot = 0.626379517381585 | epot = -15.5049723094438 | etot = -14.6175140353283
+158000  ekin = 0.260787877594978 |  erot = 0.629161788909624 | epot = -15.5074637018139 | etot = -14.6175140353093
+159000  ekin = 0.259061752299553 |  erot = 0.628238692725195 | epot = -15.5048144803046 | etot = -14.6175140352799
+160000  ekin = 0.256269476948141 |  erot = 0.623725097357881 | epot = -15.4975086095477 | etot = -14.6175140352417
+161000  ekin = 0.252818974262866 |  erot = 0.615838055765116 | epot = -15.4861710652245 | etot = -14.6175140351965
+162000  ekin = 0.249133354781009 |  erot = 0.604889772114047 | epot = -15.4715371620415 | etot = -14.6175140351465
+163000  ekin = 0.245628201594233 |  erot = 0.591277407066157 | epot = -15.4544196437542 | etot = -14.6175140350938
+164000  ekin = 0.242690765770646 |  erot = 0.5754701254003 | epot = -15.4356749262112 | etot = -14.6175140350402
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+598000  ekin = 0.418636501255824 |  erot = 0.30362835958022 | epot = -15.3397788957539 | etot = -14.6175140349178
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+600000  ekin = 0.405603414753992 |  erot = 0.283867637225037 | epot = -15.306985086861 | etot = -14.6175140348819
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+740000  ekin = 0.188021068410451 |  erot = 0.693554915034906 | epot = -15.4990900183625 | etot = -14.6175140349172
+741000  ekin = 0.191595568995028 |  erot = 0.693946922730537 | epot = -15.5030565266959 | etot = -14.6175140349703
+742000  ekin = 0.197228843628196 |  erot = 0.690884208638673 | epot = -15.5056270872912 | etot = -14.6175140350243
+743000  ekin = 0.20443350363757 |  erot = 0.684016821527744 | epot = -15.5059643602408 | etot = -14.6175140350755
+744000  ekin = 0.212648433381533 |  erot = 0.673116668202852 | epot = -15.5032791367049 | etot = -14.6175140351205
+745000  ekin = 0.221277722248148 |  erot = 0.658094727365387 | epot = -15.496886484769 | etot = -14.6175140351555
+746000  ekin = 0.229733012317517 |  erot = 0.639014583781424 | epot = -15.4862616312763 | etot = -14.6175140351774
+747000  ekin = 0.2374740441444 |  erot = 0.61610009667291 | epot = -15.4710881760011 | etot = -14.6175140351838
+748000  ekin = 0.244042266762953 |  erot = 0.5897348727874 | epot = -15.4512911747243 | etot = -14.617514035174
+749000  ekin = 0.249083597953252 |  erot = 0.56045151840338 | epot = -15.4270491515053 | etot = -14.6175140351487
+750000  ekin = 0.252358330147216 |  erot = 0.528910066811307 | epot = -15.3987824320685 | etot = -14.61751403511
+751000  ekin = 0.253738423481735 |  erot = 0.495866496254582 | epot = -15.3671189547979 | etot = -14.6175140350616
+752000  ekin = 0.253194394015788 |  erot = 0.462133785333153 | epot = -15.3328422143563 | etot = -14.6175140350074
+753000  ekin = 0.250775308155868 |  erot = 0.428539072350445 | epot = -15.2968284154581 | etot = -14.6175140349518
+754000  ekin = 0.246585878547032 |  erot = 0.395880964578706 | epot = -15.2599808780244 | etot = -14.6175140348987
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+758000  ekin = 0.215051562421428 |  erot = 0.287636293952697 | epot = -15.120201891134 | etot = -14.6175140347599
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+761000  ekin = 0.180198520175885 |  erot = 0.240499428911651 | epot = -15.0382119838247 | etot = -14.6175140347371
+762000  ekin = 0.167326299029189 |  erot = 0.231768292967787 | epot = -15.0166086267339 | etot = -14.6175140347369
+763000  ekin = 0.154185685901956 |  erot = 0.226297425416186 | epot = -14.9979971460548 | etot = -14.6175140347367
+764000  ekin = 0.141060632748886 |  erot = 0.22385200334864 | epot = -14.9824266708322 | etot = -14.6175140347347
+765000  ekin = 0.128292252296688 |  erot = 0.224161332818126 | epot = -14.9699676198447 | etot = -14.6175140347299
+766000  ekin = 0.116280064488099 |  erot = 0.226936813023238 | epot = -14.9607309122326 | etot = -14.6175140347212
+767000  ekin = 0.105476340626969 |  erot = 0.23188750727037 | epot = -14.9548778826066 | etot = -14.6175140347093
+768000  ekin = 0.096372890945937 |  erot = 0.238733641345087 | epot = -14.9526205669852 | etot = -14.6175140346942
+769000  ekin = 0.0894802427431669 |  erot = 0.247218655409017 | epot = -14.9542129328294 | etot = -14.6175140346772
+770000  ekin = 0.0852997361093092 |  erot = 0.257120353608164 | epot = -14.9599341243773 | etot = -14.6175140346598
+771000  ekin = 0.0842896183570599 |  erot = 0.268261228608835 | epot = -14.9700648816096 | etot = -14.6175140346437
+772000  ekin = 0.0868267987477346 |  erot = 0.280517313419992 | epot = -14.9848581467989 | etot = -14.6175140346312
+773000  ekin = 0.0931666172480206 |  erot = 0.293824162660099 | epot = -15.0045048145328 | etot = -14.6175140346247
+774000  ekin = 0.103403843826671 |  erot = 0.308178073397117 | epot = -15.0290959518505 | etot = -14.6175140346267
+775000  ekin = 0.117439110045757 |  erot = 0.323630675217794 | epot = -15.0585838199034 | etot = -14.6175140346399
+776000  ekin = 0.134955835365974 |  erot = 0.340275613675452 | epot = -15.0927454837074 | etot = -14.617514034666
+777000  ekin = 0.155413263635979 |  erot = 0.358227842745911 | epot = -15.131155141088 | etot = -14.6175140347061
+778000  ekin = 0.178060391221893 |  erot = 0.377596905889502 | epot = -15.1731713318714 | etot = -14.61751403476
+779000  ekin = 0.201973803865647 |  erot = 0.398457850158065 | epot = -15.2179456888489 | etot = -14.6175140348252
+780000  ekin = 0.226119091214274 |  erot = 0.420824480238275 | epot = -15.2644576063504 | etot = -14.6175140348978
+781000  ekin = 0.249431156626622 |  erot = 0.444629585314847 | epot = -15.3115747769139 | etot = -14.6175140349725
+782000  ekin = 0.270904470269639 |  erot = 0.469715692367583 | epot = -15.3581341976801 | etot = -14.6175140350429
+783000  ekin = 0.289681273783551 |  erot = 0.495837747641305 | epot = -15.4030330565279 | etot = -14.617514035103
+784000  ekin = 0.305125009986927 |  erot = 0.522676532161923 | epot = -15.445315577297 | etot = -14.6175140351482
+785000  ekin = 0.316868262923434 |  erot = 0.549859353707342 | epot = -15.4842416518064 | etot = -14.6175140351756
+786000  ekin = 0.324828845889255 |  erot = 0.576983310023016 | epot = -15.5193261910972 | etot = -14.6175140351849
+787000  ekin = 0.32919323387939 |  erot = 0.603636505801527 | epot = -15.550343774859 | etot = -14.617514035178
+788000  ekin = 0.330371864852151 |  erot = 0.629413875563716 | epot = -15.5772997755747 | etot = -14.6175140351588
+789000  ekin = 0.328934711355495 |  erot = 0.653926193132344 | epot = -15.6003749396201 | etot = -14.6175140351322
+790000  ekin = 0.32553731947378 |  erot = 0.676802790006292 | epot = -15.6198541445837 | etot = -14.6175140351036
+791000  ekin = 0.320847267933459 |  erot = 0.697689943211487 | epot = -15.6360512462227 | etot = -14.6175140350777
+792000  ekin = 0.315479253539392 |  erot = 0.716247584423973 | epot = -15.6492408730215 | etot = -14.6175140350582
+793000  ekin = 0.309944490982107 |  erot = 0.732146955922051 | epot = -15.6596054819516 | etot = -14.6175140350474
+794000  ekin = 0.304617480925239 |  erot = 0.745071299199412 | epot = -15.6672028151708 | etot = -14.6175140350461
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+798000  ekin = 0.287701294703707 |  erot = 0.761513269131401 | epot = -15.6667285989415 | etot = -14.6175140351064
+799000  ekin = 0.284065979572222 |  erot = 0.755832991336602 | epot = -15.6574130060307 | etot = -14.6175140351219
+800000  ekin = 0.280202790631652 |  erot = 0.746105645863969 | epot = -15.643822471626 | etot = -14.6175140351304
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+802000  ekin = 0.270794034433592 |  erot = 0.715102809072576 | epot = -15.6034108786199 | etot = -14.6175140351138
+803000  ekin = 0.264881442636465 |  erot = 0.694448356025832 | epot = -15.5768438337476 | etot = -14.6175140350853
+804000  ekin = 0.258053167891105 |  erot = 0.670993199746629 | epot = -15.5465604026808 | etot = -14.6175140350431
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+807000  ekin = 0.232905655207387 |  erot = 0.590591287736433 | epot = -15.4410109777962 | etot = -14.6175140348524
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+809000  ekin = 0.21454303523099 |  erot = 0.536602758842029 | epot = -15.3686598287782 | etot = -14.6175140347052
+810000  ekin = 0.205860488313568 |  erot = 0.511947500023896 | epot = -15.3353220229752 | etot = -14.6175140346377
+811000  ekin = 0.197991117806005 |  erot = 0.489821758278081 | epot = -15.3053269106636 | etot = -14.6175140345795
+812000  ekin = 0.191273941671524 |  erot = 0.470812030934271 | epot = -15.2796000071394 | etot = -14.6175140345336
+813000  ekin = 0.186006404369985 |  erot = 0.455354451062655 | epot = -15.2588748899354 | etot = -14.6175140345028
+814000  ekin = 0.18242775371236 |  erot = 0.443712201374096 | epot = -15.243653989575 | etot = -14.6175140344885
+815000  ekin = 0.18070598633541 |  erot = 0.435961774091635 | epot = -15.234181794919 | etot = -14.617514034492
+816000  ekin = 0.180928373605491 |  erot = 0.431988814113314 | epot = -15.2304312222317 | etot = -14.6175140345129
+817000  ekin = 0.183095431234183 |  erot = 0.431493858263631 | epot = -15.2321033240486 | etot = -14.6175140345508
+818000  ekin = 0.187118173911464 |  erot = 0.434007895069526 | epot = -15.2386401035849 | etot = -14.6175140346039
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+820000  ekin = 0.199933211814771 |  erot = 0.445497181488374 | epot = -15.2629444280486 | etot = -14.6175140347454
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+822000  ekin = 0.216970558498266 |  erot = 0.460461605795678 | epot = -15.2949461992054 | etot = -14.6175140349114
+823000  ekin = 0.226020685629111 |  erot = 0.467229260922827 | epot = -15.3107639815452 | etot = -14.6175140349933
+824000  ekin = 0.234771793851546 |  erot = 0.47253085821668 | epot = -15.3248166871369 | etot = -14.6175140350687
+825000  ekin = 0.242709867661982 |  erot = 0.475759712130438 | epot = -15.3359836149259 | etot = -14.6175140351335
+826000  ekin = 0.249329060857897 |  erot = 0.476465014357233 | epot = -15.3433081103994 | etot = -14.6175140351843
+827000  ekin = 0.254156259485738 |  erot = 0.474380409602743 | epot = -15.3460507043067 | etot = -14.6175140352182
+828000  ekin = 0.256775693170762 |  erot = 0.46944038334452 | epot = -15.3437301117489 | etot = -14.6175140352336
+829000  ekin = 0.256852201216661 |  erot = 0.461783092102077 | epot = -15.3361493285486 | etot = -14.6175140352298
+830000  ekin = 0.254151805816721 |  erot = 0.451739467041208 | epot = -15.3234053080651 | etot = -14.6175140352072
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+832000  ekin = 0.240085737091052 |  erot = 0.426628719076076 | epot = -15.2842284912797 | etot = -14.6175140351126
+833000  ekin = 0.228883712687689 |  erot = 0.412924890624274 | epot = -15.2593226383577 | etot = -14.6175140350458
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+835000  ekin = 0.199569787294665 |  erot = 0.387045440519586 | epot = -15.2041292627046 | etot = -14.6175140348904
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+860000  ekin = 0.261408037072254 |  erot = 0.466270984604724 | epot = -15.3451930567227 | etot = -14.6175140350457
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+872000  ekin = 0.169362274178155 |  erot = 0.552417088945952 | epot = -15.3392933976716 | etot = -14.6175140345475
+873000  ekin = 0.172102391201285 |  erot = 0.580058846014358 | epot = -15.3696752718142 | etot = -14.6175140345986
+874000  ekin = 0.17816700290151 |  erot = 0.608852557307893 | epot = -15.4045335948759 | etot = -14.6175140346665
+875000  ekin = 0.187388233890407 |  erot = 0.637892396630087 | epot = -15.4427946652692 | etot = -14.6175140347487
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+878000  ekin = 0.229955728385699 |  erot = 0.71675421264508 | epot = -15.5642239760723 | etot = -14.6175140350415
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+880000  ekin = 0.264653797001986 |  erot = 0.753040153406107 | epot = -15.6352079856364 | etot = -14.6175140352283
+881000  ekin = 0.281723784261025 |  erot = 0.763926241591362 | epot = -15.6631640611574 | etot = -14.617514035305
+882000  ekin = 0.297620641606497 |  erot = 0.769267373447878 | epot = -15.6844020504201 | etot = -14.6175140353657
+883000  ekin = 0.31165996716591 |  erot = 0.768779581882635 | epot = -15.6979535844562 | etot = -14.6175140354077
+884000  ekin = 0.32323477376766 |  erot = 0.762396270684418 | epot = -15.7031450798815 | etot = -14.6175140354294
+885000  ekin = 0.331836099624976 |  erot = 0.750272396067649 | epot = -15.6996225311232 | etot = -14.6175140354305
+886000  ekin = 0.33706775156376 |  erot = 0.73277738526586 | epot = -15.6873591722413 | etot = -14.6175140354116
+887000  ekin = 0.33865564976609 |  erot = 0.710477420750346 | epot = -15.6666471058906 | etot = -14.6175140353742
+888000  ekin = 0.336452632420724 |  erot = 0.684108417156207 | epot = -15.6380750848973 | etot = -14.6175140353203
+889000  ekin = 0.330439768515565 |  erot = 0.654541548240145 | epot = -15.6024953520085 | etot = -14.6175140352528
+890000  ekin = 0.320725208484774 |  erot = 0.622743520027188 | epot = -15.5609827636863 | etot = -14.6175140351743
+891000  ekin = 0.30754138620901 |  erot = 0.589733936087593 | epot = -15.5147893573847 | etot = -14.6175140350881
+892000  ekin = 0.291240998129824 |  erot = 0.55654208039805 | epot = -15.4652971135248 | etot = -14.6175140349969
+893000  ekin = 0.272291667891339 |  erot = 0.524165278720875 | epot = -15.413970981516 | etot = -14.6175140349038
+894000  ekin = 0.251268620703469 |  erot = 0.493530718297772 | epot = -15.3623133738123 | etot = -14.617514034811
+895000  ekin = 0.228844131843647 |  erot = 0.465462234286628 | epot = -15.3118204008517 | etot = -14.6175140347214
+896000  ekin = 0.205772103521931 |  erot = 0.44065313730724 | epot = -15.2639392754666 | etot = -14.6175140346374
+897000  ekin = 0.182866017803037 |  erot = 0.419645693758354 | epot = -15.2200257461231 | etot = -14.6175140345617
+898000  ekin = 0.160968870008541 |  erot = 0.402817425242934 | epot = -15.1813003297485 | etot = -14.617514034497
+899000  ekin = 0.140914625128407 |  erot = 0.390374024162942 | epot = -15.1488026837377 | etot = -14.6175140344464
+900000  ekin = 0.123482269337592 |  erot = 0.382348451689143 | epot = -15.1233447554393 | etot = -14.6175140344126
+901000  ekin = 0.109345484385137 |  erot = 0.3786057375543 | epot = -15.1054652563377 | etot = -14.6175140343982
+902000  ekin = 0.0990229789068443 |  erot = 0.378853140166087 | epot = -15.0953901534781 | etot = -14.6175140344052
+903000  ekin = 0.0928360184564003 |  erot = 0.382655585825594 | epot = -15.0930056387161 | etot = -14.6175140344341
+904000  ekin = 0.0908801123879861 |  erot = 0.389456554773426 | epot = -15.0978507016452 | etot = -14.6175140344838
+905000  ekin = 0.0930167096525759 |  erot = 0.398604648849945 | epot = -15.109135393054 | etot = -14.6175140345515
+906000  ekin = 0.0988880708462299 |  erot = 0.409385812369135 | epot = -15.1257879178477 | etot = -14.6175140346323
+907000  ekin = 0.107954659147321 |  erot = 0.421060528764021 | epot = -15.1465292226317 | etot = -14.6175140347203
+908000  ekin = 0.119550305154264 |  erot = 0.432904367174404 | epot = -15.1699687071371 | etot = -14.6175140348085
+909000  ekin = 0.132947118364171 |  erot = 0.44424923215812 | epot = -15.1947103854124 | etot = -14.6175140348901
+910000  ekin = 0.147420543333256 |  erot = 0.454521879656354 | epot = -15.2194564579492 | etot = -14.6175140349595
+911000  ekin = 0.162305506309105 |  erot = 0.463275978359162 | epot = -15.243095519681 | etot = -14.6175140350127
+912000  ekin = 0.177037050912775 |  erot = 0.470214361754759 | epot = -15.264765447715 | etot = -14.6175140350475
+913000  ekin = 0.191172462463145 |  erot = 0.47519909256641 | epot = -15.2838855900937 | etot = -14.6175140350641
+914000  ekin = 0.204395616840717 |  erot = 0.478248345048037 | epot = -15.3001579969529 | etot = -14.6175140350642
+915000  ekin = 0.216507238695372 |  erot = 0.479520616572283 | epot = -15.3135418903184 | etot = -14.6175140350507
+916000  ekin = 0.227406352399354 |  erot = 0.479288139236181 | epot = -15.324208526663 | etot = -14.6175140350275
+917000  ekin = 0.237068358848421 |  erot = 0.47790239272317 | epot = -15.3324847865699 | etot = -14.6175140349983
+918000  ekin = 0.245524170399261 |  erot = 0.475755244752224 | epot = -15.3387934501184 | etot = -14.6175140349669
+919000  ekin = 0.252843202023974 |  erot = 0.473239468155706 | epot = -15.343596705116 | etot = -14.6175140349363
+920000  ekin = 0.259121284815254 |  erot = 0.470712244290015 | epot = -15.3473475640143 | etot = -14.617514034909
+921000  ekin = 0.264473144076574 |  erot = 0.468464808092157 | epot = -15.3504519870554 | etot = -14.6175140348867
+922000  ekin = 0.269028180853983 |  erot = 0.466700668341734 | epot = -15.3532428840659 | etot = -14.6175140348701
+923000  ekin = 0.272927944745736 |  erot = 0.465523908452108 | epot = -15.3559658880573 | etot = -14.6175140348595
+924000  ekin = 0.276323793829006 |  erot = 0.464938026324777 | epot = -15.3587758550082 | etot = -14.6175140348544
+925000  ekin = 0.279373649323259 |  erot = 0.46485472138072 | epot = -15.361742405558 | etot = -14.617514034854
+926000  ekin = 0.282237300897742 |  erot = 0.465111106681027 | epot = -15.3648624424358 | etot = -14.617514034857
+927000  ekin = 0.285070250341507 |  erot = 0.465493135293317 | epot = -15.368077420497 | etot = -14.6175140348622
+928000  ekin = 0.288016501944515 |  erot = 0.465762600718122 | epot = -15.3712931375312 | etot = -14.6175140348685
+929000  ekin = 0.291201026098165 |  erot = 0.465684740678949 | epot = -15.3743998016517 | etot = -14.6175140348746
+930000  ekin = 0.294722459178849 |  erot = 0.465054261989122 | epot = -15.3772907560474 | etot = -14.6175140348794
+931000  ekin = 0.298646764015069 |  erot = 0.463717248452617 | epot = -15.37987804735 | etot = -14.6175140348823
+932000  ekin = 0.303002304639518 |  erot = 0.461587311532337 | epot = -15.3821036510548 | etot = -14.6175140348829
+933000  ekin = 0.307776651094703 |  erot = 0.458654945590446 | epot = -15.3839456315665 | etot = -14.6175140348813
+934000  ekin = 0.312915338271949 |  erot = 0.454989722654232 | epot = -15.3854190958038 | etot = -14.6175140348776
+935000  ekin = 0.318322768321298 |  erot = 0.450735625549576 | epot = -15.3865724287433 | etot = -14.6175140348724
+936000  ekin = 0.323865441581078 |  erot = 0.4461003856938 | epot = -15.3874798621412 | etot = -14.6175140348663
+937000  ekin = 0.329377658420705 |  erot = 0.441340069469478 | epot = -15.3882317627502 | etot = -14.61751403486
+938000  ekin = 0.334669609401419 |  erot = 0.43674015463711 | epot = -15.3889237988925 | etot = -14.617514034854
+939000  ekin = 0.339538182698638 |  erot = 0.43259572362611 | epot = -15.3896479411737 | etot = -14.6175140348489
+940000  ekin = 0.343779460435286 |  erot = 0.429190561371808 | epot = -15.3904840566521 | etot = -14.617514034845
+941000  ekin = 0.347202304174038 |  erot = 0.426777065358206 | epot = -15.3914934043749 | etot = -14.6175140348427
+942000  ekin = 0.349642062607923 |  erot = 0.425558062624919 | epot = -15.3927141600748 | etot = -14.617514034842
+943000  ekin = 0.350973206935894 |  erot = 0.425671371650785 | epot = -15.3941586134297 | etot = -14.617514034843
+944000  ekin = 0.351119786154916 |  erot = 0.427178062459289 | epot = -15.3958118834598 | etot = -14.6175140348456
+945000  ekin = 0.350062816508881 |  erot = 0.430055404933721 | epot = -15.3976322562924 | etot = -14.6175140348498
+946000  ekin = 0.347844068536826 |  erot = 0.43419544779 | epot = -15.399553551182 | etot = -14.6175140348552
+947000  ekin = 0.344566017441624 |  erot = 0.439410327984555 | epot = -15.4014903802875 | etot = -14.6175140348614
+948000  ekin = 0.340388212507466 |  erot = 0.445444378277408 | epot = -15.4033466256523 | etot = -14.6175140348674
+949000  ekin = 0.335520427168573 |  erot = 0.451992965714934 | epot = -15.405027427756 | etot = -14.6175140348725
+950000  ekin = 0.330213181196302 |  erot = 0.458727107975965 | epot = -15.4064543240477 | etot = -14.6175140348755
+951000  ekin = 0.32474581655651 |  erot = 0.465321341197607 | epot = -15.4075811926297 | etot = -14.6175140348755
+952000  ekin = 0.319412679962215 |  erot = 0.471482169177628 | epot = -15.4084088840117 | etot = -14.6175140348718
+953000  ekin = 0.314508037100187 |  erot = 0.476974139327395 | epot = -15.4089962112918 | etot = -14.6175140348642
+954000  ekin = 0.310309685024338 |  erot = 0.48163943141798 | epot = -15.4094631512954 | etot = -14.6175140348531
+955000  ekin = 0.307061947765172 |  erot = 0.485408201613879 | epot = -15.4099841842186 | etot = -14.6175140348396
+956000  ekin = 0.304958921288845 |  erot = 0.488297803841432 | epot = -15.4107707599557 | etot = -14.6175140348254
+957000  ekin = 0.304129209168544 |  erot = 0.490400499132465 | epot = -15.412043743114 | etot = -14.617514034813
+958000  ekin = 0.30462371461979 |  erot = 0.491860923621405 | epot = -15.4139986730458 | etot = -14.6175140348046
+959000  ekin = 0.306408207891338 |  erot = 0.492846142548894 | epot = -15.4167683852429 | etot = -14.6175140348027
+960000  ekin = 0.309362278812989 |  erot = 0.493512316198202 | epot = -15.4203886298201 | etot = -14.6175140348089
+961000  ekin = 0.313285873784586 |  erot = 0.493972653387296 | epot = -15.4247725619958 | etot = -14.6175140348239
+962000  ekin = 0.31791392478401 |  erot = 0.494271324762717 | epot = -15.429699284394 | etot = -14.6175140348473
+963000  ekin = 0.322938673952677 |  erot = 0.49436733773729 | epot = -15.4348200465674 | etot = -14.6175140348775
+964000  ekin = 0.328038281530642 |  erot = 0.494131108238433 | epot = -15.4396834246807 | etot = -14.6175140349116
+965000  ekin = 0.332909295682699 |  erot = 0.493354750676295 | epot = -15.4437780813051 | etot = -14.6175140349461
+966000  ekin = 0.33729968976251 |  erot = 0.491775167781853 | epot = -15.4465888925212 | etot = -14.6175140349768
+967000  ekin = 0.341038574326505 |  erot = 0.489107134739274 | epot = -15.4476597440655 | etot = -14.6175140349998
+968000  ekin = 0.344058508086205 |  erot = 0.485082040988283 | epot = -15.446654584086 | etot = -14.6175140350116
+969000  ekin = 0.346406687226292 |  erot = 0.479487053292162 | epot = -15.4434077755287 | etot = -14.6175140350102
+970000  ekin = 0.348242259950603 |  erot = 0.472199376075359 | epot = -15.4379556710211 | etot = -14.6175140349951
+971000  ekin = 0.34981857790832 |  erot = 0.46321104020783 | epot = -15.4305436530838 | etot = -14.6175140349677
+972000  ekin = 0.351451221504254 |  erot = 0.452641107454446 | epot = -15.4216063638894 | etot = -14.6175140349307
+973000  ekin = 0.353474851841754 |  erot = 0.440734047140903 | epot = -15.4117229338711 | etot = -14.6175140348884
+974000  ekin = 0.356193968986792 |  erot = 0.42784496232361 | epot = -15.4015529661561 | etot = -14.6175140348457
+975000  ekin = 0.359834072253393 |  erot = 0.414413971021987 | epot = -15.3917620780828 | etot = -14.6175140348074
+976000  ekin = 0.364500158165202 |  erot = 0.400933139115816 | epot = -15.3829473320587 | etot = -14.6175140347777
+977000  ekin = 0.370148756532482 |  erot = 0.387909813697021 | epot = -15.3755726049891 | etot = -14.6175140347596
+978000  ekin = 0.376577842833215 |  erot = 0.375830059083025 | epot = -15.3699219366707 | etot = -14.6175140347545
+979000  ekin = 0.38343628910019 |  erot = 0.365125297246779 | epot = -15.3660756211092 | etot = -14.6175140347622
+980000  ekin = 0.390251542223294 |  erot = 0.35614439745949 | epot = -15.3639099744643 | etot = -14.6175140347816
+981000  ekin = 0.396471539317082 |  erot = 0.349132547197932 | epot = -15.3631181213249 | etot = -14.6175140348099
+982000  ekin = 0.401514997593021 |  erot = 0.344217435799683 | epot = -15.3632464682369 | etot = -14.6175140348442
+983000  ekin = 0.40482345877132 |  erot = 0.341402706416172 | epot = -15.3637402000689 | etot = -14.6175140348814
+984000  ekin = 0.40590886668651 |  erot = 0.340568324597744 | epot = -15.3639912262029 | etot = -14.6175140349187
+985000  ekin = 0.40439180306127 |  erot = 0.341477444720355 | epot = -15.3633832827352 | etot = -14.6175140349536
+986000  ekin = 0.400027422801574 |  erot = 0.34378943446128 | epot = -15.361330892247 | etot = -14.6175140349842
+987000  ekin = 0.392718180745197 |  erot = 0.347078806738211 | epot = -15.3573110224925 | etot = -14.617514035009
+988000  ekin = 0.38251423921461 |  erot = 0.35085976914659 | epot = -15.3508880433883 | etot = -14.6175140350271
+989000  ekin = 0.369603726654237 |  erot = 0.354615837188711 | epot = -15.3417335988804 | etot = -14.6175140350375
+990000  ekin = 0.354295674461643 |  erot = 0.357833454087933 | epot = -15.3296431635888 | etot = -14.6175140350392
+991000  ekin = 0.336998529351755 |  erot = 0.360037895318059 | epot = -15.3145504597015 | etot = -14.6175140350317
+992000  ekin = 0.318196763890793 |  erot = 0.360829065190808 | epot = -15.2965398640958 | etot = -14.6175140350142
+993000  ekin = 0.298427479538949 |  erot = 0.359914303089432 | epot = -15.275855817615 | etot = -14.6175140349866
+994000  ekin = 0.278258203580391 |  erot = 0.357135170965373 | epot = -15.2529074094948 | etot = -14.617514034949
+995000  ekin = 0.258266471895345 |  erot = 0.352485480212691 | epot = -15.2282659870101 | etot = -14.617514034902
+996000  ekin = 0.239021351636229 |  erot = 0.346118523027927 | epot = -15.2026539095112 | etot = -14.617514034847
+997000  ekin = 0.221066818081289 |  erot = 0.338342492442898 | epot = -15.1769233453102 | etot = -14.617514034786
+998000  ekin = 0.204906835818331 |  erot = 0.329604233509071 | epot = -15.1520251040488 | etot = -14.6175140347214
+999000  ekin = 0.190992053959174 |  erot = 0.320462575795008 | epot = -15.1289686644104 | etot = -14.6175140346562
+1000000  ekin = 0.179708146665509 |  erot = 0.311553394429298 | epot = -15.1087755756885 | etot = -14.6175140345937
+ 1000000  0.013311715   -1.5443684  0.033490821   -1.4929067 -3.7544839e-05 
+Loop time of 20.4903 on 1 procs for 1000000 steps with 10 atoms
+
+Performance: 42166.322 tau/day, 48803.614 timesteps/s
+98.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 16.542     | 16.542     | 16.542     |   0.0 | 80.73
+Bond    | 0.62224    | 0.62224    | 0.62224    |   0.0 |  3.04
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.21974    | 0.21974    | 0.21974    |   0.0 |  1.07
+Output  | 7e-06      | 7e-06      | 7e-06      |   0.0 |  0.00
+Modify  | 2.7798     | 2.7798     | 2.7798     |   0.0 | 13.57
+Other   |            | 0.3269     |            |       |  1.60
+
+Nlocal:    10 ave 10 max 10 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    45 ave 45 max 45 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 45
+Ave neighs/atom = 4.5
+Ave special neighs/atom = 3.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:20
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4
new file mode 100644
index 0000000000..9856a9c95b
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4
@@ -0,0 +1,1172 @@
+LAMMPS (18 Jun 2019)
+variable number	equal 1
+variable ofreq	equal 1000
+variable efreq	equal 1000
+variable T      equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex1
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  10 atoms
+  reading velocities ...
+  10 velocities
+  10 ellipsoids
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  8 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  2 = max # of 1-4 neighbors
+  4 = max # of special neighbors
+  special bonds CPU = 0.000196 secs
+  read_data CPU = 0.003266 secs
+
+set atom * mass 3.1575
+  10 settings made for mass
+
+group all type 1 4
+10 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk     seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/stk     seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/hbond   seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna2/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
+pair_coeff * * oxdna2/dh      ${T} 1.0 0.815
+pair_coeff * * oxdna2/dh      0.1 1.0 0.815
+
+# NVE ensemble
+fix 1 all nve/dot
+#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
+
+run 1000000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.6274
+  ghost atom cutoff = 2.6274
+  binsize = 1.3137, bins = 31 31 31
+  6 neighbor lists, perpetual/occasional/extra = 6 0 0
+  (1) pair oxdna2/excv, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+  (2) pair oxdna2/stk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna2/hbond, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna2/xstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna2/coaxstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (6) pair oxdna2/dh, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -1.4712768  0.009525411   -1.4617514 4.663076e-06 
+1000  ekin = 0.00113086229080478 |  erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342
+2000  ekin = 0.00448533224342286 |  erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675
+3000  ekin = 0.0099503525964896 |  erot = 0.0381961780846439 | epot = -14.6656605650904 | etot = -14.6175140344093
+4000  ekin = 0.0173418024861991 |  erot = 0.0669935184860482 | epot = -14.7018493554381 | etot = -14.6175140344659
+5000  ekin = 0.0264109356285965 |  erot = 0.102878288094483 | epot = -14.7468032582586 | etot = -14.6175140345355
+6000  ekin = 0.0368533113591267 |  erot = 0.14504542056981 | epot = -14.7994127665446 | etot = -14.6175140346157
+7000  ekin = 0.0483200640564583 |  erot = 0.192565862515414 | epot = -14.8583999612755 | etot = -14.6175140347036
+8000  ekin = 0.0604312317605635 |  erot = 0.244417870131371 | epot = -14.9223631366881 | etot = -14.6175140347962
+9000  ekin = 0.072790711967127 |  erot = 0.299521949931656 | epot = -14.9898266967887 | etot = -14.6175140348899
+10000  ekin = 0.0850022498874609 |  erot = 0.356777997217668 | epot = -15.0592942820866 | etot = -14.6175140349815
+11000  ekin = 0.0966857134040954 |  erot = 0.415102860829322 | epot = -15.1293026093009 | etot = -14.6175140350675
+12000  ekin = 0.107492790688356 |  erot = 0.473466334177699 | epot = -15.1984731600111 | etot = -14.617514035145
+13000  ekin = 0.117121180381612 |  erot = 0.530923485009329 | epot = -15.2655587006024 | etot = -14.6175140352115
+14000  ekin = 0.125326348459051 |  erot = 0.586641324447251 | epot = -15.3294817081714 | etot = -14.6175140352651
+15000  ekin = 0.131930017119328 |  erot = 0.63991810423422 | epot = -15.3893621566583 | etot = -14.6175140353048
+16000  ekin = 0.136824741331405 |  erot = 0.690194029500566 | epot = -15.4445328061626 | etot = -14.6175140353306
+17000  ekin = 0.139974218116171 |  erot = 0.737052866147306 | epot = -15.4945411196066 | etot = -14.6175140353432
+18000  ekin = 0.141409342139797 |  erot = 0.780214750583043 | epot = -15.5391381280668 | etot = -14.617514035344
+19000  ekin = 0.141220424903361 |  erot = 0.819521373491177 | epot = -15.5782558337298 | etot = -14.6175140353352
+20000  ekin = 0.139546371890511 |  erot = 0.854915474127585 | epot = -15.6119758813374 | etot = -14.6175140353193
+21000  ekin = 0.136561897558541 |  erot = 0.886417110947522 | epot = -15.6404930438047 | etot = -14.6175140352986
+22000  ekin = 0.132464002543684 |  erot = 0.914099368829796 | epot = -15.6640774066492 | etot = -14.6175140352758
+23000  ekin = 0.127458921012898 |  erot = 0.938065991541741 | epot = -15.6830389478072 | etot = -14.6175140352525
+24000  ekin = 0.121750582423396 |  erot = 0.958432936326346 | epot = -15.6976975539803 | etot = -14.6175140352306
+25000  ekin = 0.115531361419039 |  erot = 0.975315142931434 | epot = -15.7083605395612 | etot = -14.6175140352107
+26000  ekin = 0.108975565586195 |  erot = 0.988819027952452 | epot = -15.715308628732 | etot = -14.6175140351934
+27000  ekin = 0.102235785319183 |  erot = 0.999040485514706 | epot = -15.7187903060122 | etot = -14.6175140351783
+28000  ekin = 0.0954419434320554 |  erot = 1.00606759141037 | epot = -15.7190235700075 | etot = -14.6175140351651
+29000  ekin = 0.0887026587346012 |  erot = 1.00998681843686 | epot = -15.7162035123244 | etot = -14.6175140351529
+30000  ekin = 0.0821083868016836 |  erot = 1.01089138149989 | epot = -15.7105138034423 | etot = -14.6175140351407
+31000  ekin = 0.0757357206090521 |  erot = 1.00889031641421 | epot = -15.702140072151 | etot = -14.6175140351278
+32000  ekin = 0.0696522149391935 |  erot = 1.00411701390103 | epot = -15.6912832639534 | etot = -14.6175140351132
+33000  ekin = 0.0639211300031737 |  erot = 0.996736133736263 | epot = -15.6781712988358 | etot = -14.6175140350964
+34000  ekin = 0.0586055597942697 |  erot = 0.986948071944207 | epot = -15.6630676668155 | etot = -14.617514035077
+35000  ekin = 0.0537715085522448 |  erot = 0.974990414618501 | epot = -15.6462759582258 | etot = -14.617514035055
+36000  ekin = 0.0494895953267295 |  erot = 0.961136064968264 | epot = -15.6281396953257 | etot = -14.6175140350307
+37000  ekin = 0.0458351949408502 |  erot = 0.945687966087874 | epot = -15.6090371960337 | etot = -14.617514035005
+38000  ekin = 0.0428869588018996 |  erot = 0.928970560853581 | epot = -15.5893715546342 | etot = -14.6175140349787
+39000  ekin = 0.0407237982125063 |  erot = 0.911318339680438 | epot = -15.5695561728459 | etot = -14.617514034953
+40000  ekin = 0.0394205547756063 |  erot = 0.893062038098217 | epot = -15.5499966278032 | etot = -14.6175140349294
+41000  ekin = 0.0390427256108178 |  erot = 0.874513269991183 | epot = -15.5310700305113 | etot = -14.6175140349092
+42000  ekin = 0.0396407506458889 |  erot = 0.855948622306388 | epot = -15.5131034078463 | etot = -14.617514034894
+43000  ekin = 0.0412444930542012 |  erot = 0.837594480923648 | epot = -15.4963530088627 | etot = -14.6175140348848
+44000  ekin = 0.0438586280729573 |  erot = 0.819614069272763 | epot = -15.4809867322283 | etot = -14.6175140348826
+45000  ekin = 0.0474596621514809 |  erot = 0.802098297010425 | epot = -15.4670719940496 | etot = -14.6175140348876
+46000  ekin = 0.0519951857190001 |  erot = 0.785061947877089 | epot = -15.4545711684958 | etot = -14.6175140348997
+47000  ekin = 0.0573856747188828 |  erot = 0.768446392385995 | epot = -15.4433461020223 | etot = -14.6175140349174
+48000  ekin = 0.0635286843628562 |  erot = 0.752129335015535 | epot = -15.433172054318 | etot = -14.6175140349396
+49000  ekin = 0.0703046735384702 |  erot = 0.735941123250163 | epot = -15.4237598317528 | etot = -14.6175140349642
+50000  ekin = 0.0775831019852491 |  erot = 0.719686007780774 | epot = -15.4147831447551 | etot = -14.6175140349891
+51000  ekin = 0.0852270843840623 |  erot = 0.703165726694424 | epot = -15.4059068460916 | etot = -14.6175140350132
+52000  ekin = 0.0930950223446157 |  erot = 0.686202231165621 | epot = -15.3968112885448 | etot = -14.6175140350346
+53000  ekin = 0.101038429252411 |  erot = 0.668656546988554 | epot = -15.3872090112944 | etot = -14.6175140350534
+54000  ekin = 0.108896540979999 |  erot = 0.65044172617409 | epot = -15.3768523022237 | etot = -14.6175140350696
+55000  ekin = 0.116489881625605 |  erot = 0.631529329347953 | epot = -15.3655332460571 | etot = -14.6175140350836
+56000  ekin = 0.12361610349128 |  erot = 0.611950383382754 | epot = -15.3530805219694 | etot = -14.6175140350954
+57000  ekin = 0.130051530400511 |  erot = 0.591792721317636 | epot = -15.3393582868229 | etot = -14.6175140351047
+58000  ekin = 0.135560625192868 |  erot = 0.571196690673809 | epot = -15.3242713509772 | etot = -14.6175140351105
+59000  ekin = 0.13991335082652 |  erot = 0.550350463180971 | epot = -15.307777849119 | etot = -14.6175140351115
+60000  ekin = 0.142907875045205 |  erot = 0.529485019663366 | epot = -15.2899069298149 | etot = -14.6175140351063
+61000  ekin = 0.144394224776987 |  erot = 0.508867904999859 | epot = -15.2707761648709 | etot = -14.6175140350941
+62000  ekin = 0.14429400378525 |  erot = 0.488794507593493 | epot = -15.2506025464535 | etot = -14.6175140350748
+63000  ekin = 0.142612256997681 |  erot = 0.469576039422599 | epot = -15.2297023314693 | etot = -14.617514035049
+64000  ekin = 0.139439544726489 |  erot = 0.451524344955609 | epot = -15.2084779247008 | etot = -14.6175140350187
+65000  ekin = 0.134944526553205 |  erot = 0.434934714914789 | epot = -15.1873932764541 | etot = -14.6175140349861
+66000  ekin = 0.129359146357915 |  erot = 0.42006860776795 | epot = -15.1669417890793 | etot = -14.6175140349534
+67000  ekin = 0.122959458763979 |  erot = 0.407138362060406 | epot = -15.1476118557473 | etot = -14.6175140349229
+68000  ekin = 0.116045210525348 |  erot = 0.396295631876791 | epot = -15.1298548772989 | etot = -14.6175140348967
+69000  ekin = 0.108920722072196 |  erot = 0.387624589972286 | epot = -15.1140593469203 | etot = -14.6175140348758
+70000  ekin = 0.10187874072944 |  erot = 0.381140173640969 | epot = -15.1005329492312 | etot = -14.6175140348608
+71000  ekin = 0.0951880561483024 |  erot = 0.376791007701474 | epot = -15.0894930987017 | etot = -14.6175140348519
+72000  ekin = 0.0890849677261225 |  erot = 0.374466237250124 | epot = -15.0810652398251 | etot = -14.6175140348489
+73000  ekin = 0.0837682427021172 |  erot = 0.37400534759948 | epot = -15.0752876251526 | etot = -14.617514034851
+74000  ekin = 0.0793969849743902 |  erot = 0.375210076750066 | epot = -15.0721210965819 | etot = -14.6175140348574
+75000  ekin = 0.0760907865069309 |  erot = 0.377857644571635 | epot = -15.0714624659456 | etot = -14.617514034867
+76000  ekin = 0.073931583490861 |  erot = 0.381714646754472 | epot = -15.073160265124 | etot = -14.6175140348787
+77000  ekin = 0.0729667273608691 |  erot = 0.386551032955436 | epot = -15.0770317952076 | etot = -14.6175140348913
+78000  ekin = 0.0732128655080132 |  erot = 0.392153586682573 | epot = -15.0828804870945 | etot = -14.6175140349039
+79000  ekin = 0.0746602878351816 |  erot = 0.398338263928879 | epot = -15.0905125866795 | etot = -14.6175140349154
+80000  ekin = 0.0772774298946258 |  erot = 0.404960669862598 | epot = -15.0997521346822 | etot = -14.617514034925
+81000  ekin = 0.0810152396747851 |  erot = 0.411923913358685 | epot = -15.1104531879654 | etot = -14.617514034932
+82000  ekin = 0.0858111278281503 |  erot = 0.419183131304765 | epot = -15.122508294069 | etot = -14.6175140349361
+83000  ekin = 0.0915922459207823 |  erot = 0.426746154030485 | epot = -15.1358524348888 | etot = -14.6175140349375
+84000  ekin = 0.0982778862655832 |  erot = 0.434670094582864 | epot = -15.1504620157849 | etot = -14.6175140349364
+85000  ekin = 0.105780875252437 |  erot = 0.443054055542249 | epot = -15.1663489657283 | etot = -14.6175140349336
+86000  ekin = 0.114007936320836 |  erot = 0.452028591870875 | epot = -15.1835505631216 | etot = -14.6175140349299
+87000  ekin = 0.122859117093393 |  erot = 0.461742961599463 | epot = -15.2021161136192 | etot = -14.6175140349264
+88000  ekin = 0.132226490250757 |  erot = 0.472351454261397 | epot = -15.2220919794359 | etot = -14.6175140349237
+89000  ekin = 0.141992430435586 |  erot = 0.48400015022936 | epot = -15.243506615588 | etot = -14.6175140349231
+90000  ekin = 0.152027823849156 |  erot = 0.496815313840275 | epot = -15.2663571726144 | etot = -14.617514034925
+91000  ekin = 0.162190574344531 |  erot = 0.510894287760946 | epot = -15.2905988970356 | etot = -14.6175140349301
+92000  ekin = 0.172324730223634 |  erot = 0.526299304076921 | epot = -15.3161380692392 | etot = -14.6175140349387
+93000  ekin = 0.182260479602882 |  erot = 0.543054150884053 | epot = -15.3428286654374 | etot = -14.6175140349505
+94000  ekin = 0.19181516642483 |  erot = 0.561143224560411 | epot = -15.3704724259507 | etot = -14.6175140349654
+95000  ekin = 0.200795384590157 |  erot = 0.580512230413436 | epot = -15.398821649987 | etot = -14.6175140349834
+96000  ekin = 0.209000133284529 |  erot = 0.601069706845066 | epot = -15.4275838751334 | etot = -14.6175140350038
+97000  ekin = 0.216224974983237 |  erot = 0.62268863993255 | epot = -15.4564276499423 | etot = -14.6175140350265
+98000  ekin = 0.222267131485539 |  erot = 0.6452076702458 | epot = -15.4849888367823 | etot = -14.617514035051
+99000  ekin = 0.226931474008825 |  erot = 0.668431711039527 | epot = -15.5128772201251 | etot = -14.6175140350767
+100000  ekin = 0.230037392185109 |  erot = 0.692132125756159 | epot = -15.5396835530446 | etot = -14.6175140351033
+101000  ekin = 0.231426538774162 |  erot = 0.716046886548711 | epot = -15.5649874604531 | etot = -14.6175140351302
+102000  ekin = 0.230971416185847 |  erot = 0.739881303910146 | epot = -15.5883667552525 | etot = -14.6175140351565
+103000  ekin = 0.228584676860608 |  erot = 0.763309953364731 | epot = -15.6094086654068 | etot = -14.6175140351814
+104000  ekin = 0.224228843046253 |  erot = 0.78598032692129 | epot = -15.6277232051714 | etot = -14.6175140352039
+105000  ekin = 0.217925953180068 |  erot = 0.807518535459536 | epot = -15.6429585238624 | etot = -14.6175140352228
+106000  ekin = 0.209766205881383 |  erot = 0.827537066837229 | epot = -15.6548173079557 | etot = -14.6175140352371
+107000  ekin = 0.199914663118832 |  erot = 0.845644346598305 | epot = -15.6630730449629 | etot = -14.6175140352458
+108000  ekin = 0.188614735690438 |  erot = 0.86145556230374 | epot = -15.6675843332424 | etot = -14.6175140352482
+109000  ekin = 0.176187061060969 |  erot = 0.874603999194657 | epot = -15.6683050954996 | etot = -14.617514035244
+110000  ekin = 0.163022626611269 |  erot = 0.884752084634178 | epot = -15.6652887464788 | etot = -14.6175140352334
+111000  ekin = 0.149569382110055 |  erot = 0.891601400936344 | epot = -15.6586848182636 | etot = -14.6175140352172
+112000  ekin = 0.136312261124298 |  erot = 0.894901120601569 | epot = -15.6487274169225 | etot = -14.6175140351967
+113000  ekin = 0.123747404857111 |  erot = 0.894454602034433 | epot = -15.635716042065 | etot = -14.6175140351735
+114000  ekin = 0.112352324429236 |  erot = 0.89012419645392 | epot = -15.6199905560327 | etot = -14.6175140351496
+115000  ekin = 0.102554569787019 |  erot = 0.881834585428133 | epot = -15.601903190342 | etot = -14.6175140351268
+116000  ekin = 0.094702004709198 |  erot = 0.869575126615747 | epot = -15.5817911664316 | etot = -14.6175140351067
+117000  ekin = 0.0890378681933156 |  erot = 0.853401690495617 | epot = -15.5599535937792 | etot = -14.6175140350902
+118000  ekin = 0.0856833736304911 |  erot = 0.833438318820653 | epot = -15.536635727529 | etot = -14.6175140350778
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+122000  ekin = 0.0933458418333701 |  erot = 0.720623403983765 | epot = -15.4314832808735 | etot = -14.6175140350564
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+124000  ekin = 0.10547856753477 |  erot = 0.649842971568616 | epot = -15.3728355741476 | etot = -14.6175140350442
+125000  ekin = 0.112092583657157 |  erot = 0.612651306911466 | epot = -15.3422579256018 | etot = -14.6175140350331
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+142000  ekin = 0.117908250109871 |  erot = 0.332213334114279 | epot = -15.0676356188632 | etot = -14.6175140346391
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+145000  ekin = 0.142817534773286 |  erot = 0.390992018433719 | epot = -15.1513235879751 | etot = -14.6175140347681
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+690000  ekin = 0.220654383890837 |  erot = 0.2792343742397 | epot = -15.1174027930443 | etot = -14.6175140349138
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+692000  ekin = 0.255173895595862 |  erot = 0.248192653896372 | epot = -15.120880584414 | etot = -14.6175140349217
+693000  ekin = 0.269818995117389 |  erot = 0.23487802400786 | epot = -15.1222110540428 | etot = -14.6175140349175
+694000  ekin = 0.282198402188406 |  erot = 0.223632668705058 | epot = -15.1233451058024 | etot = -14.6175140349089
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+700000  ekin = 0.298568596343091 |  erot = 0.221923881122192 | epot = -15.1380065122771 | etot = -14.6175140348118
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+720000  ekin = 0.353703497402146 |  erot = 0.655019233384794 | epot = -15.6262367660857 | etot = -14.6175140352987
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+722000  ekin = 0.365423978940444 |  erot = 0.648719378780955 | epot = -15.6316573929551 | etot = -14.6175140352337
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+728000  ekin = 0.31885705049608 |  erot = 0.619869891937983 | epot = -15.5562409772938 | etot = -14.6175140348597
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+833000  ekin = 0.228883712687973 |  erot = 0.412924890623741 | epot = -15.2593226383575 | etot = -14.6175140350458
+834000  ekin = 0.215239082682017 |  erot = 0.399472764055522 | epot = -15.2322258817081 | etot = -14.6175140349705
+835000  ekin = 0.199569787294727 |  erot = 0.387045440519038 | epot = -15.2041292627042 | etot = -14.6175140348904
+836000  ekin = 0.182413100763729 |  erot = 0.376368114580306 | epot = -15.1762952501535 | etot = -14.6175140348094
+837000  ekin = 0.164407483062571 |  erot = 0.368075825930997 | epot = -15.149997343725 | etot = -14.6175140347315
+838000  ekin = 0.146268295773245 |  erot = 0.362677435797452 | epot = -15.1264597662308 | etot = -14.6175140346601
+839000  ekin = 0.128757768426142 |  erot = 0.360527421580312 | epot = -15.1067992246053 | etot = -14.6175140345989
+840000  ekin = 0.112649960717701 |  erot = 0.36180661865639 | epot = -15.0919706139249 | etot = -14.6175140345508
+841000  ekin = 0.0986919456674289 |  erot = 0.36651260392939 | epot = -15.0827185841154 | etot = -14.6175140345186
+842000  ekin = 0.0875630029231973 |  erot = 0.374460003556307 | epot = -15.0795370409836 | etot = -14.6175140345041
+843000  ekin = 0.0798341847684568 |  erot = 0.385290606533499 | epot = -15.0826388258105 | etot = -14.6175140345086
+844000  ekin = 0.0759310929906455 |  erot = 0.398492769730518 | epot = -15.0919378972534 | etot = -14.6175140345322
+845000  ekin = 0.0761029610203614 |  erot = 0.413429207169692 | epot = -15.1070462027642 | etot = -14.6175140345741
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+847000  ekin = 0.0886689809243283 |  erot = 0.445542241999283 | epot = -15.151725257628 | etot = -14.6175140347044
+848000  ekin = 0.100546421460129 |  erot = 0.46115503871289 | epot = -15.1792154949586 | etot = -14.6175140347856
+849000  ekin = 0.115486960011282 |  erot = 0.475462945352927 | epot = -15.2084639402358 | etot = -14.6175140348716
+850000  ekin = 0.132788806696208 |  erot = 0.487799837753942 | epot = -15.2381026794073 | etot = -14.6175140349572
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+852000  ekin = 0.171148194576718 |  erot = 0.504529242628412 | epot = -15.2931914723118 | etot = -14.6175140351066
+853000  ekin = 0.190430159396265 |  erot = 0.50831015746196 | epot = -15.31625435202 | etot = -14.6175140351617
+854000  ekin = 0.208624756900111 |  erot = 0.508932337651449 | epot = -15.3350711297509 | etot = -14.6175140351993
+855000  ekin = 0.224957674812678 |  erot = 0.506554231539646 | epot = -15.3490259415702 | etot = -14.6175140352179
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+859000  ekin = 0.260960921285794 |  erot = 0.475939247615297 | epot = -15.3544142040096 | etot = -14.6175140351085
+860000  ekin = 0.261408037072425 |  erot = 0.466270984603931 | epot = -15.3451930567221 | etot = -14.6175140350458
+861000  ekin = 0.258554187538353 |  erot = 0.457314264402295 | epot = -15.3333824869156 | etot = -14.6175140349749
+862000  ekin = 0.252744258033141 |  erot = 0.449827506885222 | epot = -15.3200857998177 | etot = -14.6175140348993
+863000  ekin = 0.244459417796683 |  erot = 0.444512141833012 | epot = -15.3064855944521 | etot = -14.6175140348224
+864000  ekin = 0.23429336884036 |  erot = 0.441983030938511 | epot = -15.2937904345263 | etot = -14.6175140347475
+865000  ekin = 0.222924696624272 |  erot = 0.442744308393629 | epot = -15.2831830396954 | etot = -14.6175140346775
+866000  ekin = 0.211086026109497 |  erot = 0.447169652379628 | epot = -15.2757697131049 | etot = -14.6175140346158
+867000  ekin = 0.199530465893205 |  erot = 0.455487658922675 | epot = -15.2725321593806 | etot = -14.6175140345647
+868000  ekin = 0.188996288427701 |  erot = 0.467771811642206 | epot = -15.274282134597 | etot = -14.6175140345271
+869000  ekin = 0.180171161859839 |  erot = 0.483934855625384 | epot = -15.2816200519904 | etot = -14.6175140345052
+870000  ekin = 0.173657413869083 |  erot = 0.503727420428225 | epot = -15.2948988687979 | etot = -14.6175140345006
+871000  ekin = 0.169940429082826 |  erot = 0.526741193130643 | epot = -15.3141956567281 | etot = -14.6175140345146
+872000  ekin = 0.169362274179231 |  erot = 0.55241708894464 | epot = -15.3392933976713 | etot = -14.6175140345475
+873000  ekin = 0.172102391202432 |  erot = 0.580058846013128 | epot = -15.3696752718142 | etot = -14.6175140345986
+874000  ekin = 0.178167002902699 |  erot = 0.608852557306752 | epot = -15.404533594876 | etot = -14.6175140346666
+875000  ekin = 0.187388233891608 |  erot = 0.637892396629037 | epot = -15.4427946652693 | etot = -14.6175140347487
+876000  ekin = 0.199433181368205 |  erot = 0.666212376944565 | epot = -15.4831595931543 | etot = -14.6175140348416
+877000  ekin = 0.213822249051452 |  erot = 0.69282332523737 | epot = -15.5241596092296 | etot = -14.6175140349407
+878000  ekin = 0.229955728386783 |  erot = 0.716754212644293 | epot = -15.5642239760726 | etot = -14.6175140350415
+879000  ekin = 0.247146104645698 |  erot = 0.737095186134375 | epot = -15.6017553259191 | etot = -14.617514035139
+880000  ekin = 0.264653797002906 |  erot = 0.753040153405454 | epot = -15.6352079856366 | etot = -14.6175140352283
+881000  ekin = 0.28172378426185 |  erot = 0.763926241590771 | epot = -15.6631640611577 | etot = -14.617514035305
+882000  ekin = 0.297620641607227 |  erot = 0.769267373447333 | epot = -15.6844020504203 | etot = -14.6175140353657
+883000  ekin = 0.311659967166543 |  erot = 0.768779581882131 | epot = -15.6979535844564 | etot = -14.6175140354077
+884000  ekin = 0.323234773768197 |  erot = 0.762396270683944 | epot = -15.7031450798816 | etot = -14.6175140354294
+885000  ekin = 0.331836099625417 |  erot = 0.750272396067174 | epot = -15.6996225311231 | etot = -14.6175140354305
+886000  ekin = 0.337067751564103 |  erot = 0.732777385265373 | epot = -15.6873591722411 | etot = -14.6175140354117
+887000  ekin = 0.338655649766336 |  erot = 0.710477420749848 | epot = -15.6666471058904 | etot = -14.6175140353742
+888000  ekin = 0.336452632420875 |  erot = 0.684108417155686 | epot = -15.6380750848969 | etot = -14.6175140353203
+889000  ekin = 0.330439768515621 |  erot = 0.654541548239603 | epot = -15.602495352008 | etot = -14.6175140352528
+890000  ekin = 0.320725208484741 |  erot = 0.62274352002662 | epot = -15.5609827636857 | etot = -14.6175140351743
+891000  ekin = 0.307541386208895 |  erot = 0.589733936087021 | epot = -15.514789357384 | etot = -14.6175140350881
+892000  ekin = 0.291240998129636 |  erot = 0.556542080397485 | epot = -15.465297113524 | etot = -14.6175140349969
+893000  ekin = 0.272291667891092 |  erot = 0.524165278720341 | epot = -15.4139709815152 | etot = -14.6175140349038
+894000  ekin = 0.251268620703177 |  erot = 0.493530718297282 | epot = -15.3623133738115 | etot = -14.6175140348111
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+896000  ekin = 0.205772103521623 |  erot = 0.440653137306931 | epot = -15.263939275466 | etot = -14.6175140346374
+897000  ekin = 0.18286601780276 |  erot = 0.419645693758162 | epot = -15.2200257461227 | etot = -14.6175140345617
+898000  ekin = 0.160968870008327 |  erot = 0.40281742524286 | epot = -15.1813003297482 | etot = -14.617514034497
+899000  ekin = 0.140914625128286 |  erot = 0.390374024162985 | epot = -15.1488026837377 | etot = -14.6175140344464
+900000  ekin = 0.123482269337591 |  erot = 0.382348451689304 | epot = -15.1233447554395 | etot = -14.6175140344126
+901000  ekin = 0.109345484385278 |  erot = 0.378605737554559 | epot = -15.1054652563381 | etot = -14.6175140343982
+902000  ekin = 0.0990229789071406 |  erot = 0.37885314016642 | epot = -15.0953901534788 | etot = -14.6175140344052
+903000  ekin = 0.0928360184568559 |  erot = 0.382655585825979 | epot = -15.093005638717 | etot = -14.6175140344341
+904000  ekin = 0.0908801123885926 |  erot = 0.389456554773827 | epot = -15.0978507016463 | etot = -14.6175140344838
+905000  ekin = 0.0930167096533132 |  erot = 0.398604648850322 | epot = -15.1091353930552 | etot = -14.6175140345515
+906000  ekin = 0.0988880708470662 |  erot = 0.409385812369458 | epot = -15.1257879178489 | etot = -14.6175140346324
+907000  ekin = 0.107954659148216 |  erot = 0.421060528764254 | epot = -15.1465292226329 | etot = -14.6175140347204
+908000  ekin = 0.119550305155171 |  erot = 0.432904367174519 | epot = -15.1699687071382 | etot = -14.6175140348085
+909000  ekin = 0.132947118365042 |  erot = 0.444249232158093 | epot = -15.1947103854133 | etot = -14.6175140348902
+910000  ekin = 0.14742054333404 |  erot = 0.45452187965619 | epot = -15.2194564579498 | etot = -14.6175140349596
+911000  ekin = 0.162305506309761 |  erot = 0.463275978358842 | epot = -15.2430955196813 | etot = -14.6175140350127
+912000  ekin = 0.177037050913266 |  erot = 0.470214361754283 | epot = -15.2647654477151 | etot = -14.6175140350476
+913000  ekin = 0.191172462463443 |  erot = 0.475199092565798 | epot = -15.2838855900934 | etot = -14.6175140350642
+914000  ekin = 0.204395616840806 |  erot = 0.478248345047313 | epot = -15.3001579969523 | etot = -14.6175140350642
+915000  ekin = 0.21650723869525 |  erot = 0.479520616571472 | epot = -15.3135418903175 | etot = -14.6175140350508
+916000  ekin = 0.22740635239903 |  erot = 0.479288139235308 | epot = -15.3242085266619 | etot = -14.6175140350276
+917000  ekin = 0.237068358847916 |  erot = 0.477902392722287 | epot = -15.3324847865686 | etot = -14.6175140349984
+918000  ekin = 0.245524170398606 |  erot = 0.475755244751368 | epot = -15.338793450117 | etot = -14.617514034967
+919000  ekin = 0.252843202023207 |  erot = 0.473239468154926 | epot = -15.3435967051145 | etot = -14.6175140349364
+920000  ekin = 0.259121284814418 |  erot = 0.470712244289352 | epot = -15.3473475640129 | etot = -14.6175140349091
+921000  ekin = 0.264473144075716 |  erot = 0.468464808091652 | epot = -15.3504519870541 | etot = -14.6175140348868
+922000  ekin = 0.269028180853147 |  erot = 0.466700668341421 | epot = -15.3532428840648 | etot = -14.6175140348703
+923000  ekin = 0.272927944744965 |  erot = 0.465523908452019 | epot = -15.3559658880565 | etot = -14.6175140348596
+924000  ekin = 0.276323793828338 |  erot = 0.464938026324942 | epot = -15.3587758550077 | etot = -14.6175140348544
+925000  ekin = 0.279373649322719 |  erot = 0.464854721381143 | epot = -15.3617424055579 | etot = -14.6175140348541
+926000  ekin = 0.282237300897349 |  erot = 0.465111106681717 | epot = -15.3648624424361 | etot = -14.6175140348571
+927000  ekin = 0.285070250341268 |  erot = 0.465493135294266 | epot = -15.3680774204978 | etot = -14.6175140348623
+928000  ekin = 0.288016501944426 |  erot = 0.465762600719312 | epot = -15.3712931375323 | etot = -14.6175140348686
+929000  ekin = 0.291201026098215 |  erot = 0.465684740680354 | epot = -15.3743998016532 | etot = -14.6175140348747
+930000  ekin = 0.294722459179014 |  erot = 0.465054261990702 | epot = -15.3772907560492 | etot = -14.6175140348795
+931000  ekin = 0.29864676401532 |  erot = 0.463717248454336 | epot = -15.3798780473521 | etot = -14.6175140348824
+932000  ekin = 0.30300230463982 |  erot = 0.461587311534142 | epot = -15.382103651057 | etot = -14.617514034883
+933000  ekin = 0.307776651095021 |  erot = 0.458654945592281 | epot = -15.3839456315687 | etot = -14.6175140348814
+934000  ekin = 0.312915338272243 |  erot = 0.454989722656041 | epot = -15.385419095806 | etot = -14.6175140348777
+935000  ekin = 0.318322768321537 |  erot = 0.4507356255513 | epot = -15.3865724287453 | etot = -14.6175140348725
+936000  ekin = 0.323865441581232 |  erot = 0.446100385695392 | epot = -15.3874798621431 | etot = -14.6175140348664
+937000  ekin = 0.329377658420751 |  erot = 0.441340069470884 | epot = -15.3882317627517 | etot = -14.6175140348601
+938000  ekin = 0.334669609401342 |  erot = 0.436740154638299 | epot = -15.3889237988938 | etot = -14.6175140348541
+939000  ekin = 0.339538182698431 |  erot = 0.432595723627041 | epot = -15.3896479411745 | etot = -14.617514034849
+940000  ekin = 0.343779460434951 |  erot = 0.429190561372456 | epot = -15.3904840566526 | etot = -14.6175140348452
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+942000  ekin = 0.349642062607373 |  erot = 0.425558062624985 | epot = -15.3927141600744 | etot = -14.6175140348421
+943000  ekin = 0.350973206935267 |  erot = 0.425671371650545 | epot = -15.3941586134289 | etot = -14.6175140348431
+944000  ekin = 0.351119786154239 |  erot = 0.427178062458757 | epot = -15.3958118834587 | etot = -14.6175140348457
+945000  ekin = 0.350062816508182 |  erot = 0.430055404932911 | epot = -15.397632256291 | etot = -14.6175140348499
+946000  ekin = 0.347844068536133 |  erot = 0.434195447788936 | epot = -15.3995535511804 | etot = -14.6175140348553
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+949000  ekin = 0.335520427168076 |  erot = 0.451992965713332 | epot = -15.405027427754 | etot = -14.6175140348726
+950000  ekin = 0.330213181195925 |  erot = 0.458727107974287 | epot = -15.4064543240458 | etot = -14.6175140348756
+951000  ekin = 0.324745816556271 |  erot = 0.465321341195901 | epot = -15.4075811926278 | etot = -14.6175140348756
+952000  ekin = 0.319412679962131 |  erot = 0.471482169175953 | epot = -15.4084088840101 | etot = -14.617514034872
+953000  ekin = 0.314508037100271 |  erot = 0.476974139325801 | epot = -15.4089962112904 | etot = -14.6175140348643
+954000  ekin = 0.310309685024597 |  erot = 0.481639431416524 | epot = -15.4094631512943 | etot = -14.6175140348532
+955000  ekin = 0.30706194776561 |  erot = 0.485408201612597 | epot = -15.4099841842179 | etot = -14.6175140348397
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+957000  ekin = 0.304129209169334 |  erot = 0.490400499131601 | epot = -15.4120437431141 | etot = -14.6175140348131
+958000  ekin = 0.304623714620741 |  erot = 0.491860923620763 | epot = -15.4139986730463 | etot = -14.6175140348048
+959000  ekin = 0.306408207892433 |  erot = 0.492846142548468 | epot = -15.4167683852438 | etot = -14.6175140348029
+960000  ekin = 0.309362278814204 |  erot = 0.493512316197963 | epot = -15.4203886298212 | etot = -14.617514034809
+961000  ekin = 0.313285873785893 |  erot = 0.493972653387203 | epot = -15.4247725619971 | etot = -14.617514034824
+962000  ekin = 0.317913924785377 |  erot = 0.494271324762721 | epot = -15.4296992843955 | etot = -14.6175140348474
+963000  ekin = 0.322938673954067 |  erot = 0.494367337737335 | epot = -15.434820046569 | etot = -14.6175140348776
+964000  ekin = 0.32803828153202 |  erot = 0.494131108238476 | epot = -15.4396834246822 | etot = -14.6175140349118
+965000  ekin = 0.332909295684033 |  erot = 0.493354750676285 | epot = -15.4437780813066 | etot = -14.6175140349462
+966000  ekin = 0.337299689763766 |  erot = 0.491775167781745 | epot = -15.4465888925225 | etot = -14.617514034977
+967000  ekin = 0.341038574327655 |  erot = 0.489107134739062 | epot = -15.4476597440666 | etot = -14.6175140349999
+968000  ekin = 0.344058508087222 |  erot = 0.485082040987952 | epot = -15.4466545840868 | etot = -14.6175140350117
+969000  ekin = 0.346406687227151 |  erot = 0.479487053291702 | epot = -15.4434077755292 | etot = -14.6175140350103
+970000  ekin = 0.348242259951282 |  erot = 0.472199376074787 | epot = -15.4379556710213 | etot = -14.6175140349953
+971000  ekin = 0.349818577908804 |  erot = 0.463211040207177 | epot = -15.4305436530837 | etot = -14.6175140349678
+972000  ekin = 0.351451221504524 |  erot = 0.452641107453752 | epot = -15.4216063638891 | etot = -14.6175140349308
+973000  ekin = 0.3534748518418 |  erot = 0.440734047140215 | epot = -15.4117229338706 | etot = -14.6175140348885
+974000  ekin = 0.356193968986606 |  erot = 0.427844962322964 | epot = -15.4015529661554 | etot = -14.6175140348458
+975000  ekin = 0.359834072252968 |  erot = 0.414413971021433 | epot = -15.3917620780819 | etot = -14.6175140348075
+976000  ekin = 0.364500158164541 |  erot = 0.400933139115399 | epot = -15.3829473320578 | etot = -14.6175140347778
+977000  ekin = 0.370148756531594 |  erot = 0.387909813696784 | epot = -15.3755726049881 | etot = -14.6175140347597
+978000  ekin = 0.376577842832112 |  erot = 0.37583005908299 | epot = -15.3699219366697 | etot = -14.6175140347546
+979000  ekin = 0.383436289098897 |  erot = 0.365125297246974 | epot = -15.3660756211082 | etot = -14.6175140347623
+980000  ekin = 0.390251542221838 |  erot = 0.356144397459927 | epot = -15.3639099744635 | etot = -14.6175140347817
+981000  ekin = 0.396471539315499 |  erot = 0.349132547198626 | epot = -15.3631181213241 | etot = -14.61751403481
+982000  ekin = 0.401514997591354 |  erot = 0.344217435800631 | epot = -15.3632464682362 | etot = -14.6175140348443
+983000  ekin = 0.404823458769612 |  erot = 0.341402706417366 | epot = -15.3637402000685 | etot = -14.6175140348815
+984000  ekin = 0.405908866684804 |  erot = 0.34056832459917 | epot = -15.3639912262027 | etot = -14.6175140349188
+985000  ekin = 0.404391803059605 |  erot = 0.341477444721989 | epot = -15.3633832827353 | etot = -14.6175140349537
+986000  ekin = 0.400027422799988 |  erot = 0.343789434463081 | epot = -15.3613308922474 | etot = -14.6175140349843
+987000  ekin = 0.392718180743718 |  erot = 0.347078806740141 | epot = -15.357311022493 | etot = -14.6175140350092
+988000  ekin = 0.382514239213264 |  erot = 0.350859769148604 | epot = -15.3508880433891 | etot = -14.6175140350273
+989000  ekin = 0.36960372665304 |  erot = 0.354615837190747 | epot = -15.3417335988814 | etot = -14.6175140350376
+990000  ekin = 0.354295674460603 |  erot = 0.357833454089941 | epot = -15.3296431635899 | etot = -14.6175140350393
+991000  ekin = 0.336998529350877 |  erot = 0.360037895319979 | epot = -15.3145504597026 | etot = -14.6175140350318
+992000  ekin = 0.318196763890073 |  erot = 0.360829065192576 | epot = -15.296539864097 | etot = -14.6175140350143
+993000  ekin = 0.298427479538382 |  erot = 0.359914303090994 | epot = -15.2758558176161 | etot = -14.6175140349867
+994000  ekin = 0.278258203579966 |  erot = 0.357135170966681 | epot = -15.2529074094957 | etot = -14.6175140349491
+995000  ekin = 0.258266471895044 |  erot = 0.352485480213702 | epot = -15.2282659870109 | etot = -14.6175140349022
+996000  ekin = 0.239021351636038 |  erot = 0.346118523028621 | epot = -15.2026539095118 | etot = -14.6175140348471
+997000  ekin = 0.221066818081191 |  erot = 0.338342492443265 | epot = -15.1769233453106 | etot = -14.6175140347861
+998000  ekin = 0.204906835818307 |  erot = 0.329604233509113 | epot = -15.152025104049 | etot = -14.6175140347215
+999000  ekin = 0.190992053959209 |  erot = 0.320462575794744 | epot = -15.1289686644103 | etot = -14.6175140346563
+1000000  ekin = 0.179708146665587 |  erot = 0.311553394428757 | epot = -15.1087755756882 | etot = -14.6175140345938
+ 1000000  0.013311715   -1.5443684  0.033490821   -1.4929067 -3.7544839e-05 
+Loop time of 28.9854 on 4 procs for 1000000 steps with 10 atoms
+
+Performance: 29808.075 tau/day, 34500.086 timesteps/s
+96.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.85571    | 9.8341     | 18.111     | 228.8 | 33.93
+Bond    | 0.12393    | 0.38078    | 0.62324    |  32.7 |  1.31
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 2.795      | 3.6269     | 4.4228     |  30.4 | 12.51
+Output  | 1.8e-05    | 2.575e-05  | 2.9e-05    |   0.0 |  0.00
+Modify  | 0.24721    | 1.1083     | 1.9206     |  64.1 |  3.82
+Other   |            | 14.04      |            |       | 48.42
+
+Nlocal:    2.5 ave 5 max 0 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Nghost:    7.5 ave 10 max 5 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Neighs:    18.5 ave 35 max 0 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+
+Total # of neighbors = 74
+Ave neighs/atom = 7.4
+Ave special neighs/atom = 3.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:28
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1
deleted file mode 100644
index 2c09a4f99d..0000000000
--- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1
+++ /dev/null
@@ -1,178 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-variable number	equal 1
-variable ofreq	equal 1000
-variable efreq	equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary  p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex1
-  orthogonal box = (-20 -20 -20) to (20 20 20)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  10 atoms
-  reading velocities ...
-  10 velocities
-  10 ellipsoids
-  scanning bonds ...
-  2 = max bonds/atom
-  reading bonds ...
-  8 bonds
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  2 = max # of 1-4 neighbors
-  4 = max # of special neighbors
-
-set atom * mass 3.1575
-  10 settings made for mass
-
-group all type 1 4
-10 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna2/fene
-bond_coeff * 2.0 0.25 0.7564
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
-pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna2/stk     seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna2/hbond   seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna2/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
-pair_coeff * * oxdna2/dh      0.1 1.0 0.815
-
-# NVE ensemble
-fix 1 all nve/dot
-#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
-
-run 10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.6274
-  ghost atom cutoff = 2.6274
-  binsize = 1.3137, bins = 31 31 31
-  6 neighbor lists, perpetual/occasional/extra = 6 0 0
-  (1) pair oxdna2/excv, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-  (2) pair oxdna2/stk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (3) pair oxdna2/hbond, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (4) pair oxdna2/xstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) pair oxdna2/coaxstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (6) pair oxdna2/dh, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -1.4712768  0.009525411   -1.4617514 -5.8922361e-05 
-1000  ekin = 0.00113086229080528 |  erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342
-2000  ekin = 0.0044853322434243 |  erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675
-3000  ekin = 0.00995035259649284 |  erot = 0.0381961780846485 | epot = -14.6656605650904 | etot = -14.6175140344093
-4000  ekin = 0.0173418024862054 |  erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659
-5000  ekin = 0.0264109356286075 |  erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355
-6000  ekin = 0.0368533113591442 |  erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157
-7000  ekin = 0.0483200640564843 |  erot = 0.19256586251551 | epot = -14.8583999612756 | etot = -14.6175140347036
-8000  ekin = 0.0604312317605998 |  erot = 0.24441787013151 | epot = -14.9223631366883 | etot = -14.6175140347962
-9000  ekin = 0.0727907119671751 |  erot = 0.299521949931843 | epot = -14.989826696789 | etot = -14.6175140348899
-10000  ekin = 0.0850022498875221 |  erot = 0.356777997217908 | epot = -15.0592942820869 | etot = -14.6175140349815
-   10000  0.006296463   -1.5144685 0.0085391004   -1.4974292 -0.00010794792 
-Loop time of 0.149406 on 1 procs for 10000 steps with 10 atoms
-
-Performance: 57828.835 tau/day, 66931.522 timesteps/s
-99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.11971    | 0.11971    | 0.11971    |   0.0 | 80.12
-Bond    | 0.0051196  | 0.0051196  | 0.0051196  |   0.0 |  3.43
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0013614  | 0.0013614  | 0.0013614  |   0.0 |  0.91
-Output  | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 |   0.0 |  0.00
-Modify  | 0.018941   | 0.018941   | 0.018941   |   0.0 | 12.68
-Other   |            | 0.004268   |            |       |  2.86
-
-Nlocal:    10 ave 10 max 10 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    45 ave 45 max 45 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 45
-Ave neighs/atom = 4.5
-Ave special neighs/atom = 3.6
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4
deleted file mode 100644
index a326248cdb..0000000000
--- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4
+++ /dev/null
@@ -1,178 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-variable number	equal 1
-variable ofreq	equal 1000
-variable efreq	equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary  p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex1
-  orthogonal box = (-20 -20 -20) to (20 20 20)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  10 atoms
-  reading velocities ...
-  10 velocities
-  10 ellipsoids
-  scanning bonds ...
-  2 = max bonds/atom
-  reading bonds ...
-  8 bonds
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  2 = max # of 1-4 neighbors
-  4 = max # of special neighbors
-
-set atom * mass 3.1575
-  10 settings made for mass
-
-group all type 1 4
-10 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna2/fene
-bond_coeff * 2.0 0.25 0.7564
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
-pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna2/stk     seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna2/hbond   seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna2/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
-pair_coeff * * oxdna2/dh      0.1 1.0 0.815
-
-# NVE ensemble
-fix 1 all nve/dot
-#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
-
-run 10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.6274
-  ghost atom cutoff = 2.6274
-  binsize = 1.3137, bins = 31 31 31
-  6 neighbor lists, perpetual/occasional/extra = 6 0 0
-  (1) pair oxdna2/excv, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-  (2) pair oxdna2/stk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (3) pair oxdna2/hbond, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (4) pair oxdna2/xstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) pair oxdna2/coaxstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (6) pair oxdna2/dh, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -1.4712768  0.009525411   -1.4617514 -5.8922361e-05 
-1000  ekin = 0.00113086229080478 |  erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342
-2000  ekin = 0.00448533224342286 |  erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675
-3000  ekin = 0.0099503525964896 |  erot = 0.0381961780846438 | epot = -14.6656605650904 | etot = -14.6175140344093
-4000  ekin = 0.0173418024861991 |  erot = 0.0669935184860479 | epot = -14.7018493554381 | etot = -14.6175140344659
-5000  ekin = 0.0264109356285965 |  erot = 0.102878288094482 | epot = -14.7468032582586 | etot = -14.6175140345355
-6000  ekin = 0.0368533113591268 |  erot = 0.145045420569809 | epot = -14.7994127665446 | etot = -14.6175140346156
-7000  ekin = 0.0483200640564584 |  erot = 0.192565862515413 | epot = -14.8583999612755 | etot = -14.6175140347036
-8000  ekin = 0.0604312317605635 |  erot = 0.24441787013137 | epot = -14.9223631366881 | etot = -14.6175140347962
-9000  ekin = 0.072790711967127 |  erot = 0.299521949931654 | epot = -14.9898266967887 | etot = -14.6175140348899
-10000  ekin = 0.0850022498874609 |  erot = 0.356777997217666 | epot = -15.0592942820866 | etot = -14.6175140349815
-   10000  0.006296463   -1.5144685 0.0085391004   -1.4974292 -0.00010794792 
-Loop time of 0.14583 on 4 procs for 10000 steps with 10 atoms
-
-Performance: 59247.054 tau/day, 68572.979 timesteps/s
-97.5% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.0034175  | 0.055587   | 0.10059    |  17.9 | 38.12
-Bond    | 0.00064635 | 0.002131   | 0.0035357  |   2.5 |  1.46
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.014538   | 0.014932   | 0.015271   |   0.2 | 10.24
-Output  | 5.7459e-05 | 5.7697e-05 | 5.7936e-05 |   0.0 |  0.04
-Modify  | 0.0012829  | 0.0063873  | 0.011321   |   5.2 |  4.38
-Other   |            | 0.06674    |            |       | 45.76
-
-Nlocal:    2.5 ave 5 max 0 min
-Histogram: 1 0 1 0 0 0 0 0 1 1
-Nghost:    7.5 ave 10 max 5 min
-Histogram: 1 0 1 0 0 0 0 0 1 1
-Neighs:    18.5 ave 35 max 0 min
-Histogram: 1 0 1 0 0 0 0 0 1 1
-
-Total # of neighbors = 74
-Ave neighs/atom = 7.4
-Ave special neighs/atom = 3.6
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2
index 6547def910..72872d431a 100644
--- a/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2
@@ -38,7 +38,7 @@ Atoms
 15 3  4.860249842674773e-01  3.518234140414733e-01  3.897628551303119e-01 2 1 1
 16 4  5.999999999999995e-01 -3.330669073875470e-17 -3.330669073875470e-16 2 1 1
 
-# Atom-ID, translational, rotational velocity
+# Atom-ID, translational velocity, angular momentum
 Velocities
 
 1  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2
index 3d4393e09b..3850dfcedf 100644
--- a/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2
@@ -1,7 +1,7 @@
 variable number	equal 2
 variable ofreq	equal 1000
 variable efreq	equal 1000
-
+variable T      equal 0.1
 units lj
 
 dimension 3
@@ -30,19 +30,19 @@ bond_coeff * 2.0 0.25 0.7564
 # oxDNA pair interactions
 pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
 pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna2/stk     seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65   
+pair_coeff * * oxdna2/stk     seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
 pair_coeff * * oxdna2/hbond   seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
 pair_coeff 1 4 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
 pair_coeff 2 3 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
 pair_coeff * * oxdna2/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 
 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
-pair_coeff * * oxdna2/dh      0.1 1.0 0.815
+pair_coeff * * oxdna2/dh      ${T} 1.0 0.815
 
 # NVE ensemble
 #fix 1 all nve/dot
-fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
 #fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
 
 timestep 1e-5
 
@@ -73,6 +73,6 @@ fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${e
 #dump_modify out sort id
 #dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
 
-run 10000
+run 1000000
 
 #write_restart config.${number}.*
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1
new file mode 100644
index 0000000000..e4478a8942
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1
@@ -0,0 +1,1173 @@
+LAMMPS (18 Jun 2019)
+variable number	equal 2
+variable ofreq	equal 1000
+variable efreq	equal 1000
+variable T      equal 0.1
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex2
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  16 atoms
+  reading velocities ...
+  16 velocities
+  16 ellipsoids
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  13 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  4 = max # of 1-4 neighbors
+  6 = max # of special neighbors
+  special bonds CPU = 0.000103 secs
+  read_data CPU = 0.00215 secs
+
+set atom * mass 3.1575
+  16 settings made for mass
+
+group all type 1 4
+16 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk     seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/stk     seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/hbond   seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna2/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
+pair_coeff * * oxdna2/dh      ${T} 1.0 0.815
+pair_coeff * * oxdna2/dh      0.1 1.0 0.815
+
+# NVE ensemble
+#fix 1 all nve/dot
+fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
+fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10
+fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
+
+run 1000000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.6274
+  ghost atom cutoff = 2.6274
+  binsize = 1.3137, bins = 31 31 31
+  6 neighbor lists, perpetual/occasional/extra = 6 0 0
+  (1) pair oxdna2/excv, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+  (2) pair oxdna2/stk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna2/hbond, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna2/xstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna2/coaxstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (6) pair oxdna2/dh, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -1.5358787 0.0096742456   -1.5262045 1.0127369e-05 
+1000  ekin = 1.54282272464468 |  erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817
+2000  ekin = 1.86109566690716 |  erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591
+3000  ekin = 2.68769182431188 |  erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324
+4000  ekin = 2.04710303757243 |  erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247
+5000  ekin = 1.77654023802719 |  erot = 2.53418650522101 | epot = -24.1246365663843 | etot = -19.8139098231361
+6000  ekin = 3.12253137872527 |  erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.8863108281781
+7000  ekin = 3.22418765752177 |  erot = 2.72037570174022 | epot = -23.9458569915548 | etot = -18.0012936322928
+8000  ekin = 2.83204202112963 |  erot = 2.67060276413776 | epot = -23.9211291529766 | etot = -18.4184843677092
+9000  ekin = 2.69585642754481 |  erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833
+10000  ekin = 2.66058119525512 |  erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884567
+11000  ekin = 2.34346978235591 |  erot = 2.0608750207871 | epot = -23.5779637301072 | etot = -19.1736189269642
+12000  ekin = 2.71430148816282 |  erot = 2.08352509995717 | epot = -23.4639027443831 | etot = -18.6660761562631
+13000  ekin = 2.61978682102879 |  erot = 2.37135270083347 | epot = -23.3602247027812 | etot = -18.3690851809189
+14000  ekin = 3.07648218347461 |  erot = 2.513719767243 | epot = -23.2345584968309 | etot = -17.6443565461133
+15000  ekin = 2.98155804409324 |  erot = 1.87766202539412 | epot = -23.0833749664029 | etot = -18.2241548969156
+16000  ekin = 2.18215330648447 |  erot = 2.12621179836828 | epot = -22.9601160092383 | etot = -18.6517509043856
+17000  ekin = 1.85636180329758 |  erot = 2.31208745603367 | epot = -22.8022922969143 | etot = -18.633843037583
+18000  ekin = 2.26768559168017 |  erot = 1.2389450409061 | epot = -22.668242963885 | etot = -19.1616123312987
+19000  ekin = 2.41605854545852 |  erot = 2.44791952321404 | epot = -22.5387095337131 | etot = -17.6747314650405
+20000  ekin = 2.51175765558337 |  erot = 2.15047735899709 | epot = -22.3909493829452 | etot = -17.7287143683647
+21000  ekin = 2.9915110961596 |  erot = 2.41132105778464 | epot = -22.5047205397251 | etot = -17.1018883857809
+22000  ekin = 3.06067007914886 |  erot = 1.83986675392832 | epot = -22.6049739626141 | etot = -17.7044371295369
+23000  ekin = 2.66061083480474 |  erot = 2.22251362834379 | epot = -22.5979829967718 | etot = -17.7148585336233
+24000  ekin = 2.65745533322327 |  erot = 2.79344397300952 | epot = -22.5688422615674 | etot = -17.1179429553346
+25000  ekin = 2.30064465907917 |  erot = 2.20975367009042 | epot = -22.5633453862602 | etot = -18.0529470570906
+26000  ekin = 1.6282588103248 |  erot = 2.51914272742421 | epot = -22.6015006270016 | etot = -18.4540990892526
+27000  ekin = 1.76021840072103 |  erot = 3.70719293889859 | epot = -22.6409357152274 | etot = -17.1735243756077
+28000  ekin = 2.28064774169505 |  erot = 2.34192414128161 | epot = -22.7124772012735 | etot = -18.0899053182968
+29000  ekin = 2.05883865245349 |  erot = 1.85387249117169 | epot = -22.7242388348361 | etot = -18.811527691211
+30000  ekin = 2.41090888362676 |  erot = 1.86304539977924 | epot = -22.6876650006964 | etot = -18.4137107172904
+31000  ekin = 2.76955959719985 |  erot = 2.74117025737249 | epot = -22.6962463526981 | etot = -17.1855164981257
+32000  ekin = 2.08562644954365 |  erot = 2.81609166367558 | epot = -22.7309387973059 | etot = -17.8292206840867
+33000  ekin = 2.08306771838837 |  erot = 3.6412168312574 | epot = -22.671701882331 | etot = -16.9474173326852
+34000  ekin = 2.32648544880974 |  erot = 3.09480128654123 | epot = -22.5637155764017 | etot = -17.1424288410507
+35000  ekin = 2.32492461599899 |  erot = 2.02549181832456 | epot = -22.4811871522455 | etot = -18.1307707179219
+36000  ekin = 1.9160219633488 |  erot = 1.97655634076097 | epot = -22.3849871062612 | etot = -18.4924088021514
+37000  ekin = 1.57338784336504 |  erot = 2.62872199467344 | epot = -22.3528406869297 | etot = -18.1507308488912
+38000  ekin = 2.21547906806797 |  erot = 2.89630123965964 | epot = -22.3056616105138 | etot = -17.1938813027862
+39000  ekin = 2.55049061085212 |  erot = 2.46486573403212 | epot = -22.2602280028032 | etot = -17.244871657919
+40000  ekin = 2.25628181110086 |  erot = 1.87515483835113 | epot = -22.2878959489406 | etot = -18.1564592994886
+41000  ekin = 2.46478791133629 |  erot = 2.50742704532316 | epot = -22.3614598606398 | etot = -17.3892449039804
+42000  ekin = 2.69217693496336 |  erot = 2.04021031621289 | epot = -22.3505245167544 | etot = -17.6181372655782
+43000  ekin = 2.40211339309477 |  erot = 1.6668978842528 | epot = -22.353509525279 | etot = -18.2844982479314
+44000  ekin = 2.30891568897327 |  erot = 2.40213237626172 | epot = -22.3871831090405 | etot = -17.6761350438055
+45000  ekin = 1.83275065976638 |  erot = 2.26068140262528 | epot = -22.4994702091406 | etot = -18.406038146749
+46000  ekin = 1.97585087518641 |  erot = 3.0186371421683 | epot = -22.4902643909032 | etot = -17.4957763735485
+47000  ekin = 1.30702141485601 |  erot = 1.99592830992523 | epot = -22.4679405795691 | etot = -19.1649908547879
+48000  ekin = 2.58893650014613 |  erot = 1.90050780837457 | epot = -22.5072015009757 | etot = -18.017757192455
+49000  ekin = 2.30293607053961 |  erot = 2.71885537559561 | epot = -22.5026363414396 | etot = -17.4808448953044
+50000  ekin = 2.47053682632632 |  erot = 3.4216531112208 | epot = -22.415032340787 | etot = -16.5228424032399
+51000  ekin = 2.70972992123879 |  erot = 1.4301791663753 | epot = -22.3056750708571 | etot = -18.165765983243
+52000  ekin = 3.01390456844682 |  erot = 1.97787470370191 | epot = -22.2827481318966 | etot = -17.2909688597479
+53000  ekin = 2.43796472406694 |  erot = 4.25598325759163 | epot = -22.2611961774508 | etot = -15.5672481957922
+54000  ekin = 2.47286167616923 |  erot = 2.3677730007818 | epot = -22.243519577301 | etot = -17.40288490035
+55000  ekin = 2.25994505035907 |  erot = 1.91872181759988 | epot = -22.2996523252175 | etot = -18.1209854572585
+56000  ekin = 2.3461223108806 |  erot = 2.20461695689782 | epot = -22.370356062429 | etot = -17.8196167946505
+57000  ekin = 2.51587877543148 |  erot = 2.87451767129977 | epot = -22.4723343857415 | etot = -17.0819379390103
+58000  ekin = 2.49925674722554 |  erot = 2.80569508565646 | epot = -22.5303780310556 | etot = -17.2254261981736
+59000  ekin = 2.75080755995156 |  erot = 2.17181245800364 | epot = -22.5861118023788 | etot = -17.6634917844236
+60000  ekin = 3.2849676836621 |  erot = 1.98487748777051 | epot = -22.5789662701264 | etot = -17.3091210986938
+61000  ekin = 2.4147550327795 |  erot = 1.80972454908232 | epot = -22.5207352876114 | etot = -18.2962557057495
+62000  ekin = 2.82665653061546 |  erot = 1.68517769072779 | epot = -22.4078181490349 | etot = -17.8959839276917
+63000  ekin = 3.70002607874218 |  erot = 1.92704686824234 | epot = -22.2626867402007 | etot = -16.6356137932161
+64000  ekin = 3.61736288982706 |  erot = 3.03600982585025 | epot = -22.2659045523542 | etot = -15.6125318366769
+65000  ekin = 3.40363639902008 |  erot = 3.89044870099903 | epot = -22.2274777177663 | etot = -14.9333926177472
+66000  ekin = 2.94418257190202 |  erot = 2.45963190668857 | epot = -22.1363667635561 | etot = -16.7325522849655
+67000  ekin = 2.60477940218663 |  erot = 2.10479080523513 | epot = -22.038362895265 | etot = -17.3287926878432
+68000  ekin = 2.57158327795866 |  erot = 2.46431755410219 | epot = -22.0244560205645 | etot = -16.9885551885036
+69000  ekin = 2.43845102321476 |  erot = 2.85996177461682 | epot = -22.0620804569545 | etot = -16.7636676591229
+70000  ekin = 3.08348233524936 |  erot = 2.49640850205841 | epot = -22.1433186271748 | etot = -16.563427789867
+71000  ekin = 2.5576093427884 |  erot = 2.50957641127969 | epot = -22.2697187660694 | etot = -17.2025330120013
+72000  ekin = 1.7831483145096 |  erot = 2.52806261120156 | epot = -22.3815818044114 | etot = -18.0703708787002
+73000  ekin = 1.86053585113659 |  erot = 2.3350857968737 | epot = -22.4387359493251 | etot = -18.2431143013148
+74000  ekin = 3.14016175467449 |  erot = 2.13186507521504 | epot = -22.447062887188 | etot = -17.1750360572984
+75000  ekin = 2.60368665360454 |  erot = 2.18680067560206 | epot = -22.4438479629936 | etot = -17.653360633787
+76000  ekin = 1.9633244939079 |  erot = 1.96057322365503 | epot = -22.4704022140376 | etot = -18.5465044964747
+77000  ekin = 2.09841107775422 |  erot = 2.1471460143176 | epot = -22.4970899098551 | etot = -18.2515328177832
+78000  ekin = 2.49484391610508 |  erot = 2.50538853212234 | epot = -22.4472882748805 | etot = -17.4470558266531
+79000  ekin = 3.10058476014063 |  erot = 2.47637061915656 | epot = -22.3558276087081 | etot = -16.7788722294109
+80000  ekin = 2.52610159631253 |  erot = 1.89085194000216 | epot = -22.2951000287249 | etot = -17.8781464924102
+81000  ekin = 2.34286765202483 |  erot = 2.2376810918426 | epot = -22.2933034850974 | etot = -17.71275474123
+82000  ekin = 1.55517061572748 |  erot = 2.02195112736337 | epot = -22.2470532436032 | etot = -18.6699315005123
+83000  ekin = 2.27421747802727 |  erot = 3.34135950792192 | epot = -22.2406089881454 | etot = -16.6250320021963
+84000  ekin = 2.91603956429582 |  erot = 2.09861057599124 | epot = -22.2305865946953 | etot = -17.2159364544083
+85000  ekin = 3.17172070756641 |  erot = 2.91883241347319 | epot = -22.2381339647476 | etot = -16.147580843708
+86000  ekin = 3.48918734688943 |  erot = 2.79711547316344 | epot = -22.2890012778608 | etot = -16.0026984578079
+87000  ekin = 3.648834525211 |  erot = 2.30637362835037 | epot = -22.2817018896603 | etot = -16.3264937360989
+88000  ekin = 3.16156585935194 |  erot = 2.24503314085539 | epot = -22.2225172277202 | etot = -16.8159182275129
+89000  ekin = 3.32092350591891 |  erot = 1.79966969251215 | epot = -22.1549711261911 | etot = -17.03437792776
+90000  ekin = 2.41383485147934 |  erot = 2.22694238351369 | epot = -21.9352492588881 | etot = -17.294472023895
+91000  ekin = 1.87769980964557 |  erot = 2.50898156232204 | epot = -21.766796868726 | etot = -17.3801154967584
+92000  ekin = 2.06420930396832 |  erot = 2.23853979300919 | epot = -21.6902828653619 | etot = -17.3875337683844
+93000  ekin = 1.94960374605101 |  erot = 3.00245663654886 | epot = -21.6771969695753 | etot = -16.7251365869754
+94000  ekin = 2.07633340602167 |  erot = 3.38669471112637 | epot = -21.7794316475531 | etot = -16.3164035304051
+95000  ekin = 2.09307446139111 |  erot = 2.0811295310408 | epot = -21.9165143849258 | etot = -17.7423103924939
+96000  ekin = 2.66782345206074 |  erot = 1.87453507536254 | epot = -21.9748225431664 | etot = -17.4324640157432
+97000  ekin = 1.93962158410337 |  erot = 2.81228342262069 | epot = -22.0301811391172 | etot = -17.2782761323932
+98000  ekin = 1.98651083318125 |  erot = 2.05358325550364 | epot = -22.1050988415859 | etot = -18.065004752901
+99000  ekin = 2.50729461715162 |  erot = 3.55227490812968 | epot = -22.2148658268239 | etot = -16.1552963015426
+100000  ekin = 1.87954195221303 |  erot = 2.38994009743578 | epot = -22.3826768493088 | etot = -18.11319479966
+101000  ekin = 1.66917867676911 |  erot = 3.61296864361924 | epot = -22.4122779848186 | etot = -17.1301306644303
+102000  ekin = 1.63707836649616 |  erot = 3.33958463197985 | epot = -22.3664797586262 | etot = -17.3898167601502
+103000  ekin = 2.00216132457488 |  erot = 2.34409134088738 | epot = -22.338100531932 | etot = -17.9918478664698
+104000  ekin = 2.03704734920245 |  erot = 2.74903331701925 | epot = -22.3478074938274 | etot = -17.5617268276057
+105000  ekin = 1.85601249652044 |  erot = 2.00020228548217 | epot = -22.2937670136133 | etot = -18.4375522316107
+106000  ekin = 1.70582694215149 |  erot = 1.90992656339968 | epot = -22.3252996603125 | etot = -18.7095461547614
+107000  ekin = 2.61183521416777 |  erot = 1.56756438600251 | epot = -22.3815585845482 | etot = -18.2021589843779
+108000  ekin = 2.13345133147477 |  erot = 2.1967764492834 | epot = -22.2873637709221 | etot = -17.9571359901639
+109000  ekin = 2.23517703897427 |  erot = 2.12289589403282 | epot = -22.1519605830327 | etot = -17.7938876500256
+110000  ekin = 1.66340581480182 |  erot = 2.52573727214601 | epot = -22.1681066766204 | etot = -17.9789635896725
+111000  ekin = 2.28529122032929 |  erot = 2.24044883756493 | epot = -22.1711980210611 | etot = -17.6454579631669
+112000  ekin = 2.60405127944181 |  erot = 2.43646974545776 | epot = -22.1582164438795 | etot = -17.11769541898
+113000  ekin = 2.40208651796091 |  erot = 3.06270264515793 | epot = -22.1587051510952 | etot = -16.6939159879764
+114000  ekin = 2.34302229470158 |  erot = 2.30426477746864 | epot = -22.1439772736805 | etot = -17.4966902015103
+115000  ekin = 1.69616053999229 |  erot = 3.11049212247371 | epot = -22.1736739038021 | etot = -17.3670212413361
+116000  ekin = 1.51961045217859 |  erot = 2.22203808801726 | epot = -22.2355447345615 | etot = -18.4938961943657
+117000  ekin = 1.69355164638512 |  erot = 2.33913072714747 | epot = -22.2671845473364 | etot = -18.2345021738038
+118000  ekin = 2.1960991163694 |  erot = 2.33815079858085 | epot = -22.2453229868293 | etot = -17.7110730718791
+119000  ekin = 2.55982892523823 |  erot = 2.47378749563683 | epot = -22.2824155531543 | etot = -17.2487991322793
+120000  ekin = 1.76091001620491 |  erot = 2.1741296357231 | epot = -22.2369948282136 | etot = -18.3019551762855
+121000  ekin = 2.80671234452976 |  erot = 2.30128219469303 | epot = -22.2260257995407 | etot = -17.1180312603179
+122000  ekin = 3.23136903340218 |  erot = 3.30036165167127 | epot = -22.2515019863338 | etot = -15.7197713012603
+123000  ekin = 2.8561114897291 |  erot = 3.24294818442618 | epot = -22.2018342366988 | etot = -16.1027745625435
+124000  ekin = 2.14842162472016 |  erot = 2.7693802805091 | epot = -22.0303368839078 | etot = -17.1125349786785
+125000  ekin = 1.83317468651689 |  erot = 1.37271219749613 | epot = -21.8885764971633 | etot = -18.6826896131502
+126000  ekin = 2.45181092117661 |  erot = 3.08753876167365 | epot = -21.8912653158441 | etot = -16.3519156329938
+127000  ekin = 2.39800706812202 |  erot = 2.35255982488708 | epot = -21.8786845575463 | etot = -17.1281176645372
+128000  ekin = 2.72073389273301 |  erot = 1.81206134758344 | epot = -21.8246886433981 | etot = -17.2918934030816
+129000  ekin = 2.76648233159587 |  erot = 2.90133130407443 | epot = -21.9103698595755 | etot = -16.2425562239052
+130000  ekin = 3.26919771496399 |  erot = 2.56804213542044 | epot = -22.0468205769693 | etot = -16.2095807265849
+131000  ekin = 2.65797021501453 |  erot = 2.51912811588696 | epot = -22.1046945041584 | etot = -16.9275961732569
+132000  ekin = 2.60615175826329 |  erot = 3.39821871959342 | epot = -22.1393658191679 | etot = -16.1349953413112
+133000  ekin = 2.01702653257964 |  erot = 2.88164356754679 | epot = -22.1083395633022 | etot = -17.2096694631758
+134000  ekin = 1.62732528940444 |  erot = 1.66916296573806 | epot = -22.0617984863721 | etot = -18.7653102312296
+135000  ekin = 2.44472224525446 |  erot = 2.12100291286044 | epot = -22.0290071826116 | etot = -17.4632820244967
+136000  ekin = 2.29361895961086 |  erot = 3.04813516280966 | epot = -21.9240579822781 | etot = -16.5823038598575
+137000  ekin = 2.71943103843212 |  erot = 2.46250134466529 | epot = -21.759346222065 | etot = -16.5774138389676
+138000  ekin = 3.29026615453928 |  erot = 1.74005246857097 | epot = -21.7424803627639 | etot = -16.7121617396537
+139000  ekin = 2.76078280183931 |  erot = 1.72093988964439 | epot = -21.8915740702781 | etot = -17.4098513787944
+140000  ekin = 2.72717929836212 |  erot = 2.46093572161851 | epot = -21.9730696792527 | etot = -16.784954659272
+141000  ekin = 2.79178566984556 |  erot = 2.45152416051809 | epot = -21.9760531770405 | etot = -16.7327433466769
+142000  ekin = 3.51808959230238 |  erot = 3.47662361887462 | epot = -21.9144706671159 | etot = -14.9197574559389
+143000  ekin = 2.56674276565954 |  erot = 2.02320192154355 | epot = -21.887847774869 | etot = -17.2979030876659
+144000  ekin = 3.71876753045239 |  erot = 3.03518010984555 | epot = -21.8693810552709 | etot = -15.115433414973
+145000  ekin = 3.61067898932004 |  erot = 2.70461629179152 | epot = -21.7768865247848 | etot = -15.4615912436733
+146000  ekin = 3.85672431702576 |  erot = 2.48360222237068 | epot = -21.7383083831155 | etot = -15.3979818437191
+147000  ekin = 3.26264642879795 |  erot = 2.07790943830875 | epot = -21.612808589745 | etot = -16.2722527226383
+148000  ekin = 2.49411629896921 |  erot = 1.64570933977901 | epot = -21.3601881264357 | etot = -17.2203624876875
+149000  ekin = 2.73353556199719 |  erot = 2.27529903215971 | epot = -21.180923940444 | etot = -16.1720893462871
+150000  ekin = 2.6282457385967 |  erot = 2.90058901460194 | epot = -21.0864924194498 | etot = -15.5576576662512
+151000  ekin = 2.07954165316093 |  erot = 2.1164125590575 | epot = -20.9951076802445 | etot = -16.7991534680261
+152000  ekin = 2.41868973763601 |  erot = 2.60413735099777 | epot = -20.8520585412647 | etot = -15.8292314526309
+153000  ekin = 2.12569822788918 |  erot = 2.25674944787518 | epot = -20.8874716791535 | etot = -16.5050240033891
+154000  ekin = 2.34486280100484 |  erot = 2.61050919353092 | epot = -20.9924730886396 | etot = -16.0371010941038
+155000  ekin = 2.06912274657395 |  erot = 3.0299583491991 | epot = -21.0207700832301 | etot = -15.921688987457
+156000  ekin = 2.03235057930374 |  erot = 3.18386486882217 | epot = -20.8574059636368 | etot = -15.6411905155109
+157000  ekin = 2.3579061324469 |  erot = 1.91132393217369 | epot = -20.8256173876826 | etot = -16.556387323062
+158000  ekin = 2.17332819176356 |  erot = 2.47832446500284 | epot = -20.9206749462161 | etot = -16.2690222894497
+159000  ekin = 2.87139796431922 |  erot = 2.29125458595932 | epot = -21.0425793637301 | etot = -15.8799268134516
+160000  ekin = 2.19495281512895 |  erot = 2.37206762182712 | epot = -21.12868212155 | etot = -16.5616616845939
+161000  ekin = 2.13209841436583 |  erot = 2.44149028746738 | epot = -21.2267263358883 | etot = -16.6531376340551
+162000  ekin = 1.75046056470489 |  erot = 2.66847316377717 | epot = -21.2792984888785 | etot = -16.8603647603965
+163000  ekin = 2.22203312194875 |  erot = 2.03600602857084 | epot = -21.4244626156303 | etot = -17.1664234651107
+164000  ekin = 2.74926161019501 |  erot = 1.42936965542836 | epot = -21.5631783920293 | etot = -17.384547126406
+165000  ekin = 2.66465183950737 |  erot = 2.28908630196103 | epot = -21.572272285795 | etot = -16.6185341443266
+166000  ekin = 3.29267065001881 |  erot = 2.38564084157004 | epot = -21.5039232020267 | etot = -15.8256117104378
+167000  ekin = 3.03664818915841 |  erot = 2.03669674074452 | epot = -21.5747204885882 | etot = -16.5013755586853
+168000  ekin = 3.16556842965113 |  erot = 1.85206282714724 | epot = -21.6223493129218 | etot = -16.6047180561234
+169000  ekin = 2.24511985727904 |  erot = 2.66889068764969 | epot = -21.5368970033532 | etot = -16.6228864584245
+170000  ekin = 2.43734116474603 |  erot = 2.49716986363814 | epot = -21.3912465276853 | etot = -16.4567354993011
+171000  ekin = 1.90620260936893 |  erot = 2.39687883544744 | epot = -21.3008997539566 | etot = -16.9978183091402
+172000  ekin = 2.87444998880216 |  erot = 3.21713663160875 | epot = -21.2616188758685 | etot = -15.1700322554576
+173000  ekin = 2.74942738368889 |  erot = 2.14120450530294 | epot = -21.2850360200821 | etot = -16.3944041310903
+174000  ekin = 2.4529377396394 |  erot = 2.23261644076142 | epot = -21.3299047479428 | etot = -16.644350567542
+175000  ekin = 2.84864650053625 |  erot = 2.37733794803682 | epot = -21.2943230039461 | etot = -16.068338555373
+176000  ekin = 2.13647755199109 |  erot = 1.89602819204849 | epot = -21.3605335602015 | etot = -17.3280278161619
+177000  ekin = 2.57740970525463 |  erot = 2.74252419383388 | epot = -21.3306809364134 | etot = -16.0107470373249
+178000  ekin = 1.83680522170069 |  erot = 2.5856914127028 | epot = -21.2632846497336 | etot = -16.8407880153301
+179000  ekin = 2.51484018139121 |  erot = 2.38459479892641 | epot = -21.325303559771 | etot = -16.4258685794534
+180000  ekin = 1.88523508330591 |  erot = 2.46381998482447 | epot = -21.4811020579528 | etot = -17.1320469898224
+181000  ekin = 1.75689043588625 |  erot = 3.04324017089631 | epot = -21.474228259015 | etot = -16.6740976522324
+182000  ekin = 1.56534231241504 |  erot = 2.04864866727399 | epot = -21.4129540971941 | etot = -17.798963117505
+183000  ekin = 2.00287899563344 |  erot = 2.82515065812734 | epot = -21.49258719815 | etot = -16.6645575443892
+184000  ekin = 2.68544625765532 |  erot = 2.43626281495748 | epot = -21.6103862218356 | etot = -16.4886771492228
+185000  ekin = 2.99891111533195 |  erot = 3.19602779235331 | epot = -21.6822175762628 | etot = -15.4872786685775
+186000  ekin = 3.18195376963592 |  erot = 2.43765957688182 | epot = -21.7117512273523 | etot = -16.0921378808346
+187000  ekin = 2.64722090162018 |  erot = 3.43145857630564 | epot = -21.6694156065006 | etot = -15.5907361285748
+188000  ekin = 2.8593721905413 |  erot = 3.05764002667605 | epot = -21.6129263142805 | etot = -15.6959140970631
+189000  ekin = 2.64258352431382 |  erot = 1.81957536948003 | epot = -21.5503774009301 | etot = -17.0882185071363
+190000  ekin = 2.2190608435254 |  erot = 1.84740673329965 | epot = -21.5105703637082 | etot = -17.4441027868831
+191000  ekin = 2.27442549063464 |  erot = 2.06581774328105 | epot = -21.4485511972947 | etot = -17.108307963379
+192000  ekin = 2.27419285809427 |  erot = 3.10822480468651 | epot = -21.4844439428341 | etot = -16.1020262800533
+193000  ekin = 1.95256612457884 |  erot = 1.88944690058107 | epot = -21.4719648319093 | etot = -17.6299518067494
+194000  ekin = 2.46290863552507 |  erot = 2.02714246570739 | epot = -21.3483686370757 | etot = -16.8583175358433
+195000  ekin = 3.12615833704228 |  erot = 2.09882827884293 | epot = -21.2854694780647 | etot = -16.0604828621794
+196000  ekin = 2.70126861243405 |  erot = 2.51307250710585 | epot = -21.2052184052664 | etot = -15.9908772857265
+197000  ekin = 2.55113347479427 |  erot = 2.07490331769114 | epot = -21.0379488001649 | etot = -16.4119120076795
+198000  ekin = 2.7091171175815 |  erot = 1.79542986755821 | epot = -21.0311079948236 | etot = -16.5265610096839
+199000  ekin = 2.57086088527333 |  erot = 2.33194065149168 | epot = -21.0448935828999 | etot = -16.1420920461349
+200000  ekin = 2.89149033048946 |  erot = 1.42165157230865 | epot = -21.03770919399 | etot = -16.7245672911919
+201000  ekin = 2.68304721320748 |  erot = 1.55647352804279 | epot = -21.0368254418007 | etot = -16.7973047005504
+202000  ekin = 2.2656487707054 |  erot = 2.24246330836477 | epot = -20.9783437689148 | etot = -16.4702316898446
+203000  ekin = 2.11263799464235 |  erot = 2.0311722239375 | epot = -20.9045528293636 | etot = -16.7607426107837
+204000  ekin = 2.10289033168206 |  erot = 1.89431766090034 | epot = -20.917707897003 | etot = -16.9204999044206
+205000  ekin = 1.32594040742044 |  erot = 2.12787440210413 | epot = -20.9650467335179 | etot = -17.5112319239933
+206000  ekin = 1.37942510627947 |  erot = 2.255876437166 | epot = -20.9344799697865 | etot = -17.299178426341
+207000  ekin = 1.89707208497052 |  erot = 1.80792832329628 | epot = -21.0372131039119 | etot = -17.3322126956451
+208000  ekin = 1.82394216235567 |  erot = 3.24636401083921 | epot = -21.2905133091558 | etot = -16.2202071359609
+209000  ekin = 2.80235035495642 |  erot = 2.34817422826193 | epot = -21.4119988544966 | etot = -16.2614742712782
+210000  ekin = 3.17268831077415 |  erot = 3.11920168004874 | epot = -21.4880486169942 | etot = -15.1961586261713
+211000  ekin = 2.46911290485391 |  erot = 2.09583435351186 | epot = -21.6131156278285 | etot = -17.0481683694628
+212000  ekin = 2.36983963899524 |  erot = 1.93490727968814 | epot = -21.6916906588951 | etot = -17.3869437402117
+213000  ekin = 1.90089387455099 |  erot = 2.5187405361218 | epot = -21.7688631446424 | etot = -17.3492287339696
+214000  ekin = 1.97453946438608 |  erot = 2.49804990679736 | epot = -21.7968032544022 | etot = -17.3242138832188
+215000  ekin = 1.97170537707849 |  erot = 3.1720109210939 | epot = -21.7980499435109 | etot = -16.6543336453385
+216000  ekin = 1.89064429395263 |  erot = 1.88113651267029 | epot = -21.7625464985643 | etot = -17.9907656919414
+217000  ekin = 2.0626433286583 |  erot = 1.95286476791462 | epot = -21.8181895344454 | etot = -17.8026814378725
+218000  ekin = 2.31967181974704 |  erot = 1.6896622434335 | epot = -21.7699992955268 | etot = -17.7606652323462
+219000  ekin = 2.46739391618502 |  erot = 2.20775453602831 | epot = -21.776978875084 | etot = -17.1018304228706
+220000  ekin = 1.73785505731585 |  erot = 3.0372433480804 | epot = -21.7321393101048 | etot = -16.9570409047086
+221000  ekin = 1.778697043089 |  erot = 2.7846909329313 | epot = -21.7425830987872 | etot = -17.1791951227669
+222000  ekin = 2.62634865011186 |  erot = 2.86077326472522 | epot = -21.7007933593054 | etot = -16.2136714444683
+223000  ekin = 3.04431297723215 |  erot = 1.94008328047868 | epot = -21.7188465939138 | etot = -16.734450336203
+224000  ekin = 2.71939424183677 |  erot = 2.42480251627533 | epot = -21.6866518782312 | etot = -16.5424551201191
+225000  ekin = 2.02593449761365 |  erot = 3.37613250979673 | epot = -21.6919775986917 | etot = -16.2899105912813
+226000  ekin = 2.36496088602628 |  erot = 2.39060577783945 | epot = -21.7612411053054 | etot = -17.0056744414397
+227000  ekin = 2.73527371921374 |  erot = 2.63040468048003 | epot = -21.8235720454426 | etot = -16.4578936457488
+228000  ekin = 2.09009153610323 |  erot = 2.26861924367323 | epot = -21.8859446312141 | etot = -17.5272338514377
+229000  ekin = 1.80131280326501 |  erot = 1.7963110804324 | epot = -21.9677974652423 | etot = -18.3701735815449
+230000  ekin = 2.77436270232913 |  erot = 2.22792046726092 | epot = -21.9902739646399 | etot = -16.9879907950498
+231000  ekin = 3.15789416871844 |  erot = 2.77494856675301 | epot = -21.9771750398138 | etot = -16.0443323043424
+232000  ekin = 1.86920525086143 |  erot = 1.70617009970185 | epot = -22.0127465263534 | etot = -18.4373711757901
+233000  ekin = 1.75915660001321 |  erot = 1.56505378532405 | epot = -21.9936912811375 | etot = -18.6694808958002
+234000  ekin = 2.33631680564953 |  erot = 2.05523369254154 | epot = -21.9151391633044 | etot = -17.5235886651133
+235000  ekin = 1.95729755108493 |  erot = 2.52297007842176 | epot = -21.8622583087295 | etot = -17.3819906792228
+236000  ekin = 2.26174488772854 |  erot = 1.90926942275389 | epot = -21.8776848863915 | etot = -17.7066705759091
+237000  ekin = 2.48859859508474 |  erot = 2.6489237604941 | epot = -21.9479801146397 | etot = -16.8104577590608
+238000  ekin = 2.21074117955686 |  erot = 2.74245988956904 | epot = -22.0027094279364 | etot = -17.0495083588105
+239000  ekin = 2.72897236706913 |  erot = 2.49153579775713 | epot = -22.0211522435864 | etot = -16.8006440787602
+240000  ekin = 3.10410575629688 |  erot = 2.19185039149975 | epot = -21.9285399490843 | etot = -16.6325838012877
+241000  ekin = 3.04659381738443 |  erot = 2.65407823399251 | epot = -21.8553999209703 | etot = -16.1547278695933
+242000  ekin = 2.22634814860329 |  erot = 2.33710119371497 | epot = -21.778295180705 | etot = -17.2148458383868
+243000  ekin = 1.53739989500925 |  erot = 2.804422651144 | epot = -21.7210994015014 | etot = -17.3792768553481
+244000  ekin = 1.91594160283678 |  erot = 2.43897673315061 | epot = -21.6239948430905 | etot = -17.2690765071031
+245000  ekin = 1.9573212108497 |  erot = 2.60792757585164 | epot = -21.4969890421964 | etot = -16.931740255495
+246000  ekin = 2.07155268659352 |  erot = 2.40712847472271 | epot = -21.4555802858827 | etot = -16.9768991245664
+247000  ekin = 1.55687592357629 |  erot = 2.27937051296287 | epot = -21.415801560854 | etot = -17.5795551243148
+248000  ekin = 1.83815644169539 |  erot = 2.56757546633135 | epot = -21.4396063392852 | etot = -17.0338744312585
+249000  ekin = 1.79880701831597 |  erot = 2.0439839568354 | epot = -21.5116552123395 | etot = -17.6688642371882
+250000  ekin = 1.6819474109243 |  erot = 3.39458382990459 | epot = -21.5432862054069 | etot = -16.466754964578
+251000  ekin = 2.13148829031636 |  erot = 3.25959517865089 | epot = -21.5335137503413 | etot = -16.142430281374
+252000  ekin = 2.05395839402013 |  erot = 2.53819950912971 | epot = -21.5603119938518 | etot = -16.9681540907019
+253000  ekin = 1.65837982841157 |  erot = 3.21084156386521 | epot = -21.5856483774528 | etot = -16.716426985176
+254000  ekin = 2.32607189562296 |  erot = 3.10904441141191 | epot = -21.5835562113995 | etot = -16.1484399043647
+255000  ekin = 2.50516183463011 |  erot = 2.76806754476897 | epot = -21.5622650070292 | etot = -16.2890356276301
+256000  ekin = 1.97348594928106 |  erot = 2.62554900973971 | epot = -21.5549569513865 | etot = -16.9559219923657
+257000  ekin = 2.23010268129159 |  erot = 3.26394503338319 | epot = -21.5756937773404 | etot = -16.0816460626656
+258000  ekin = 2.0447966409083 |  erot = 1.84671550533958 | epot = -21.6926265414806 | etot = -17.8011143952327
+259000  ekin = 2.87403716266236 |  erot = 2.7890686554313 | epot = -21.799948240906 | etot = -16.1368424228124
+260000  ekin = 2.90780294403218 |  erot = 2.19263097772001 | epot = -21.8560884935551 | etot = -16.7556545718029
+261000  ekin = 2.76828016335186 |  erot = 2.34066383431491 | epot = -21.904753347489 | etot = -16.7958093498223
+262000  ekin = 3.52268021990509 |  erot = 1.77075610541266 | epot = -21.923252751046 | etot = -16.6298164257282
+263000  ekin = 3.08420493567484 |  erot = 2.42539400967894 | epot = -21.8573813915989 | etot = -16.3477824462451
+264000  ekin = 2.24745015945595 |  erot = 2.03541588430139 | epot = -21.8692313889178 | etot = -17.5863653451605
+265000  ekin = 1.92522220276231 |  erot = 2.5003676829468 | epot = -21.7418152763709 | etot = -17.3162253906618
+266000  ekin = 2.39641107663208 |  erot = 3.25288398956727 | epot = -21.6961161037834 | etot = -16.046821037584
+267000  ekin = 1.71111784450077 |  erot = 2.23671058890166 | epot = -21.6618183077995 | etot = -17.7139898743971
+268000  ekin = 2.10089423119538 |  erot = 3.22434301936133 | epot = -21.6199098144813 | etot = -16.2946725639246
+269000  ekin = 1.9625053447265 |  erot = 2.78709438989466 | epot = -21.512378343547 | etot = -16.7627786089258
+270000  ekin = 2.11347862898579 |  erot = 2.66955708081142 | epot = -21.4131997021519 | etot = -16.6301639923547
+271000  ekin = 2.18755627878071 |  erot = 3.10635949745237 | epot = -21.231195119641 | etot = -15.9372793434079
+272000  ekin = 2.53142755489725 |  erot = 2.28018838604503 | epot = -21.0716416692008 | etot = -16.2600257282585
+273000  ekin = 1.9364743445402 |  erot = 1.99261296885892 | epot = -21.007557675667 | etot = -17.0784703622679
+274000  ekin = 1.91013630831847 |  erot = 2.2120127665723 | epot = -21.0477834541013 | etot = -16.9256343792105
+275000  ekin = 1.79273258693701 |  erot = 3.10050032804429 | epot = -21.0858519409205 | etot = -16.1926190259392
+276000  ekin = 3.35719138398128 |  erot = 2.41111345420191 | epot = -21.0304226706007 | etot = -15.2621178324176
+277000  ekin = 2.41774397151369 |  erot = 1.50719443697989 | epot = -20.9759671563228 | etot = -17.0510287478292
+278000  ekin = 2.53951758510302 |  erot = 2.14756601555722 | epot = -20.9653070148297 | etot = -16.2782234141694
+279000  ekin = 1.90856122527452 |  erot = 2.38982437581387 | epot = -20.9745429336076 | etot = -16.6761573325192
+280000  ekin = 2.37131544290542 |  erot = 3.59489996493466 | epot = -20.85613421052 | etot = -14.8899188026799
+281000  ekin = 1.76889591811704 |  erot = 1.7951894912658 | epot = -20.9289254822807 | etot = -17.3648400728979
+282000  ekin = 2.27070827347114 |  erot = 3.05009551199377 | epot = -20.8916515658568 | etot = -15.5708477803919
+283000  ekin = 2.18685960365006 |  erot = 2.20812220616949 | epot = -20.8474969045899 | etot = -16.4525150947704
+284000  ekin = 1.91940159973892 |  erot = 2.20890146173499 | epot = -20.8751887573221 | etot = -16.7468856958482
+285000  ekin = 3.15509933694634 |  erot = 1.80738796351619 | epot = -21.0554892608396 | etot = -16.0930019603771
+286000  ekin = 3.87415003559708 |  erot = 1.83530883692693 | epot = -21.2366462656484 | etot = -15.5271873931244
+287000  ekin = 3.65191681280166 |  erot = 2.913547855761 | epot = -21.3085830740657 | etot = -14.7431184055031
+288000  ekin = 3.25566521528532 |  erot = 1.61409275051713 | epot = -21.3016538192157 | etot = -16.4318958534132
+289000  ekin = 2.57277357969492 |  erot = 2.7865509468974 | epot = -21.2753452951968 | etot = -15.9160207686044
+290000  ekin = 2.70842209282674 |  erot = 2.41918512811132 | epot = -21.2877903800065 | etot = -16.1601831590685
+291000  ekin = 2.06014704473036 |  erot = 2.36104758138505 | epot = -21.2845199368975 | etot = -16.8633253107821
+292000  ekin = 2.28556270655109 |  erot = 2.04929815389926 | epot = -21.3435089189608 | etot = -17.0086480585104
+293000  ekin = 2.24999256733429 |  erot = 2.35234276421049 | epot = -21.4532864362272 | etot = -16.8509511046824
+294000  ekin = 2.93128079968628 |  erot = 2.88901294012339 | epot = -21.5344832077337 | etot = -15.7141894679241
+295000  ekin = 2.66786158124138 |  erot = 2.29144551421467 | epot = -21.6972562684637 | etot = -16.7379491730076
+296000  ekin = 2.20703931624838 |  erot = 2.91798090137806 | epot = -21.7499994740518 | etot = -16.6249792564254
+297000  ekin = 2.17711857895463 |  erot = 3.3139407196584 | epot = -21.7438418246471 | etot = -16.2527825260341
+298000  ekin = 2.91263821701566 |  erot = 2.35687557807243 | epot = -21.7003108484957 | etot = -16.4307970534076
+299000  ekin = 3.16765240032233 |  erot = 2.23927360570976 | epot = -21.8111744518828 | etot = -16.4042484458507
+300000  ekin = 3.29571242152463 |  erot = 1.38932168050636 | epot = -21.8854995787115 | etot = -17.2004654766805
+301000  ekin = 2.38336849338668 |  erot = 3.30873138065989 | epot = -21.9040100279112 | etot = -16.2119101538647
+302000  ekin = 2.92546415072637 |  erot = 3.247691767578 | epot = -21.8700812142841 | etot = -15.6969252959798
+303000  ekin = 2.4103373416559 |  erot = 2.62018947425678 | epot = -21.8591741279587 | etot = -16.828647312046
+304000  ekin = 2.22974120288231 |  erot = 2.69525972032883 | epot = -21.7977946057185 | etot = -16.8727936825074
+305000  ekin = 2.37900884029014 |  erot = 2.39016080950149 | epot = -21.7722637572341 | etot = -17.0030941074424
+306000  ekin = 1.9446171443063 |  erot = 2.89927908625624 | epot = -21.772518921465 | etot = -16.9286226909024
+307000  ekin = 2.51296678773709 |  erot = 2.07871985749639 | epot = -21.7145354205816 | etot = -17.1228487753482
+308000  ekin = 2.81300442192371 |  erot = 2.63068774502107 | epot = -21.7059595575782 | etot = -16.2622673906334
+309000  ekin = 2.33295752921531 |  erot = 2.12114847477695 | epot = -21.6789859227475 | etot = -17.2248799187552
+310000  ekin = 2.52283407385729 |  erot = 3.21577684610766 | epot = -21.6977338722704 | etot = -15.9591229523054
+311000  ekin = 2.34905401714491 |  erot = 3.03961744974846 | epot = -21.7112095513776 | etot = -16.3225380844842
+312000  ekin = 1.82668239636477 |  erot = 3.25882975871633 | epot = -21.5839087054203 | etot = -16.4983965503392
+313000  ekin = 1.63596397844578 |  erot = 2.08106491982899 | epot = -21.6088054377576 | etot = -17.8917765394829
+314000  ekin = 2.27268061655198 |  erot = 2.56861774872119 | epot = -21.622333325343 | etot = -16.7810349600698
+315000  ekin = 2.53123691731374 |  erot = 2.1324731770604 | epot = -21.7018350864597 | etot = -17.0381249920856
+316000  ekin = 1.99511026234591 |  erot = 1.80085053236165 | epot = -21.7165753862862 | etot = -17.9206145915787
+317000  ekin = 2.11342130166581 |  erot = 2.00931752224566 | epot = -21.7049091699378 | etot = -17.5821703460263
+318000  ekin = 2.29657040201996 |  erot = 1.9218952520588 | epot = -21.6732020643863 | etot = -17.4547364103076
+319000  ekin = 1.98100978177984 |  erot = 1.68241530251755 | epot = -21.5700337503682 | etot = -17.9066086660708
+320000  ekin = 2.46277902525288 |  erot = 3.0707129249839 | epot = -21.5118277867106 | etot = -15.9783358364738
+321000  ekin = 1.8533722862421 |  erot = 2.67441728470359 | epot = -21.5413634192757 | etot = -17.01357384833
+322000  ekin = 1.94543884879318 |  erot = 3.3613066315754 | epot = -21.4649757180038 | etot = -16.1582302376352
+323000  ekin = 1.92582236335168 |  erot = 2.08582462630249 | epot = -21.5020070864549 | etot = -17.4903600968007
+324000  ekin = 2.21385975174577 |  erot = 2.45972054558752 | epot = -21.6040339423077 | etot = -16.9304536449744
+325000  ekin = 2.71973574551436 |  erot = 2.37172075216282 | epot = -21.7154750081878 | etot = -16.6240185105106
+326000  ekin = 1.88834012476607 |  erot = 1.92160793718507 | epot = -21.7697066104337 | etot = -17.9597585484825
+327000  ekin = 3.03100650626309 |  erot = 1.66914039489952 | epot = -21.8474776692767 | etot = -17.1473307681141
+328000  ekin = 2.74123304387623 |  erot = 1.9170666048058 | epot = -21.8856206551572 | etot = -17.2273210064752
+329000  ekin = 2.94158338898171 |  erot = 3.13997083102765 | epot = -21.9406516192959 | etot = -15.8590973992865
+330000  ekin = 2.91669398329971 |  erot = 2.01301123001111 | epot = -21.9369752911326 | etot = -17.0072700778218
+331000  ekin = 2.28417665381006 |  erot = 2.04960167200569 | epot = -21.927160006304 | etot = -17.5933816804883
+332000  ekin = 2.4148148688836 |  erot = 3.18178691603942 | epot = -21.9797962539673 | etot = -16.3831944690443
+333000  ekin = 2.45630818257634 |  erot = 2.70954264697347 | epot = -22.0834375892948 | etot = -16.917586759745
+334000  ekin = 2.37347521855933 |  erot = 2.99534828037212 | epot = -22.119902754337 | etot = -16.7510792554055
+335000  ekin = 2.11274250313861 |  erot = 3.56585847378427 | epot = -22.1620352555629 | etot = -16.48343427864
+336000  ekin = 2.63429420241716 |  erot = 2.12841745309053 | epot = -22.1384285356293 | etot = -17.3757168801216
+337000  ekin = 2.74014146566976 |  erot = 2.73588205536329 | epot = -22.1194416289215 | etot = -16.6434181078884
+338000  ekin = 1.84480508690214 |  erot = 2.23455733552335 | epot = -22.1965093971539 | etot = -18.1171469747284
+339000  ekin = 1.56183988387053 |  erot = 2.489100411134 | epot = -22.2396203002948 | etot = -18.1886800052903
+340000  ekin = 1.46409027371678 |  erot = 4.0512372950447 | epot = -22.1584645354502 | etot = -16.6431369666887
+341000  ekin = 1.68589245970878 |  erot = 2.79353148184118 | epot = -22.1393063295445 | etot = -17.6598823879945
+342000  ekin = 1.9632055547669 |  erot = 2.74455536956775 | epot = -22.2008946996018 | etot = -17.4931337752671
+343000  ekin = 2.66782090058793 |  erot = 3.18156117072004 | epot = -22.2922370675599 | etot = -16.4428549962519
+344000  ekin = 1.78878469299216 |  erot = 2.18063379585249 | epot = -22.3229742728833 | etot = -18.3535557840387
+345000  ekin = 1.540972096623 |  erot = 1.85836807653953 | epot = -22.3669594635967 | etot = -18.9676192904341
+346000  ekin = 1.69306131915114 |  erot = 1.80797582028411 | epot = -22.3312791976866 | etot = -18.8302420582514
+347000  ekin = 1.37617258934979 |  erot = 2.61616357123582 | epot = -22.3534264320593 | etot = -18.3610902714737
+348000  ekin = 2.13829045790164 |  erot = 2.85908731375532 | epot = -22.3464198630052 | etot = -17.3490420913483
+349000  ekin = 1.82945196641201 |  erot = 1.97678849263654 | epot = -22.3619223728943 | etot = -18.5556819138458
+350000  ekin = 1.78944470920989 |  erot = 2.50950790539659 | epot = -22.3467767277336 | etot = -18.0478241131271
+351000  ekin = 1.68749587286921 |  erot = 2.81742906170281 | epot = -22.4171372510498 | etot = -17.9122123164778
+352000  ekin = 2.77021178817643 |  erot = 2.15256178979697 | epot = -22.5877268787862 | etot = -17.6649533008128
+353000  ekin = 3.5651579503159 |  erot = 1.46627940614144 | epot = -22.6396840781933 | etot = -17.608246721736
+354000  ekin = 3.44763260550689 |  erot = 2.25092776011915 | epot = -22.5553143373262 | etot = -16.8567539717001
+355000  ekin = 2.03402845200418 |  erot = 2.90906782343746 | epot = -22.5137132330461 | etot = -17.5706169576044
+356000  ekin = 2.10644486273696 |  erot = 3.31938387624324 | epot = -22.5442634045104 | etot = -17.1184346655302
+357000  ekin = 2.76535001946383 |  erot = 2.50873330135166 | epot = -22.52215971412 | etot = -17.2480763933045
+358000  ekin = 2.53751054023787 |  erot = 2.26477084741189 | epot = -22.5103746530379 | etot = -17.7080932653881
+359000  ekin = 3.23570364771486 |  erot = 2.52813698122051 | epot = -22.6019986378314 | etot = -16.838158008896
+360000  ekin = 2.59175576606819 |  erot = 1.97223576668381 | epot = -22.6470028729806 | etot = -18.0830113402286
+361000  ekin = 2.61182361704566 |  erot = 2.50385714239847 | epot = -22.6927829246934 | etot = -17.5771021652493
+362000  ekin = 2.38475515872101 |  erot = 3.84233912950958 | epot = -22.6454854809905 | etot = -16.4183911927599
+363000  ekin = 2.88487115582968 |  erot = 1.98709532428838 | epot = -22.5316518293815 | etot = -17.6596853492635
+364000  ekin = 2.24456282663807 |  erot = 1.87857741688963 | epot = -22.4065988337859 | etot = -18.2834585902582
+365000  ekin = 2.04295690198209 |  erot = 2.81008642631349 | epot = -22.2314366274422 | etot = -17.3783932991466
+366000  ekin = 2.266544192376 |  erot = 1.95642386899595 | epot = -22.1933765521819 | etot = -17.97040849081
+367000  ekin = 2.81580114465084 |  erot = 2.51878026336671 | epot = -22.2503978612043 | etot = -16.9158164531867
+368000  ekin = 2.81616947616975 |  erot = 2.18673959088794 | epot = -22.3700662776457 | etot = -17.367157210588
+369000  ekin = 2.31685128708704 |  erot = 2.8485166214536 | epot = -22.4347113127671 | etot = -17.2693434042264
+370000  ekin = 2.66633369096824 |  erot = 2.10373843245294 | epot = -22.5097473869516 | etot = -17.7396752635304
+371000  ekin = 2.19554700980946 |  erot = 3.61136788339347 | epot = -22.5751109079912 | etot = -16.7681960147883
+372000  ekin = 1.77355024694411 |  erot = 3.42422008956619 | epot = -22.6682235461143 | etot = -17.470453209604
+373000  ekin = 2.14882393689494 |  erot = 2.79102164241389 | epot = -22.7183823639386 | etot = -17.7785367846297
+374000  ekin = 2.69471790401649 |  erot = 3.57888941010137 | epot = -22.8644350080836 | etot = -16.5908276939657
+375000  ekin = 2.40588229328688 |  erot = 2.98559431132055 | epot = -22.9231560989464 | etot = -17.5316794943389
+376000  ekin = 3.36525975858234 |  erot = 3.24749522030667 | epot = -22.9448546765658 | etot = -16.3320996976767
+377000  ekin = 3.1898535090454 |  erot = 2.65440981370779 | epot = -22.8890189773608 | etot = -17.0447556546076
+378000  ekin = 1.54661929765086 |  erot = 2.66304115784623 | epot = -22.8894135140088 | etot = -18.6797530585117
+379000  ekin = 1.93848939303329 |  erot = 2.54534330055222 | epot = -22.9081180555037 | etot = -18.4242853619182
+380000  ekin = 2.66258042260528 |  erot = 2.88895789126712 | epot = -22.9376621442708 | etot = -17.3861238303984
+381000  ekin = 2.95374671041029 |  erot = 2.1769850563328 | epot = -22.9816080577256 | etot = -17.8508762909825
+382000  ekin = 2.58850292280408 |  erot = 2.01885613358327 | epot = -22.9279053853416 | etot = -18.3205463289542
+383000  ekin = 2.01542491830335 |  erot = 2.50444856286716 | epot = -22.9509700194999 | etot = -18.4310965383294
+384000  ekin = 2.10088918623931 |  erot = 2.19861971638621 | epot = -22.9637245689725 | etot = -18.664215666347
+385000  ekin = 1.91381637067085 |  erot = 1.63023926713733 | epot = -22.9798616984434 | etot = -19.4358060606352
+386000  ekin = 1.55997375471681 |  erot = 1.35864886272388 | epot = -23.026401230456 | etot = -20.1077786130153
+387000  ekin = 2.21265030198491 |  erot = 1.7501227932087 | epot = -23.0266356759123 | etot = -19.0638625807187
+388000  ekin = 1.98732621523102 |  erot = 1.96003045102707 | epot = -22.9343684877508 | etot = -18.9870118214927
+389000  ekin = 2.5418388293764 |  erot = 2.33933777400626 | epot = -22.9288764120935 | etot = -18.0476998087109
+390000  ekin = 2.07840415144685 |  erot = 1.88714080084969 | epot = -22.8368099519711 | etot = -18.8712649996745
+391000  ekin = 1.85201287716429 |  erot = 2.41309749069991 | epot = -22.8035614550317 | etot = -18.5384510871675
+392000  ekin = 2.19897450334475 |  erot = 2.90002030847564 | epot = -22.8026053664846 | etot = -17.7036105546642
+393000  ekin = 2.15250422129825 |  erot = 3.1954140871906 | epot = -22.8935871868038 | etot = -17.5456688783149
+394000  ekin = 1.99220043003136 |  erot = 2.14720550675182 | epot = -22.8839525821639 | etot = -18.7445466453807
+395000  ekin = 2.03384825587122 |  erot = 2.5026704188622 | epot = -22.9355340107645 | etot = -18.3990153360311
+396000  ekin = 2.14388612805494 |  erot = 1.95887569078926 | epot = -23.0314147787906 | etot = -18.9286529599464
+397000  ekin = 2.39817268086959 |  erot = 1.65198489715495 | epot = -23.1381610188687 | etot = -19.0880034408442
+398000  ekin = 3.5848529329223 |  erot = 2.5137795193631 | epot = -23.2493671328086 | etot = -17.1507346805232
+399000  ekin = 2.65690410152896 |  erot = 1.78815540583896 | epot = -23.3551071826471 | etot = -18.9100476752792
+400000  ekin = 2.5116972230557 |  erot = 2.10904464709597 | epot = -23.4242760069967 | etot = -18.803534136845
+401000  ekin = 2.05111703519218 |  erot = 2.15375363886755 | epot = -23.4796569613041 | etot = -19.2747862872443
+402000  ekin = 2.43372934314587 |  erot = 2.11260100954187 | epot = -23.4682554876931 | etot = -18.9219251350053
+403000  ekin = 2.53598880596584 |  erot = 2.81278076880176 | epot = -23.5378775828587 | etot = -18.1891080080911
+404000  ekin = 2.18194702425602 |  erot = 2.63711249102604 | epot = -23.6244518702206 | etot = -18.8053923549385
+405000  ekin = 2.45121967393562 |  erot = 2.40500763090291 | epot = -23.6357713162683 | etot = -18.7795440114298
+406000  ekin = 2.21958671378093 |  erot = 2.24922226746756 | epot = -23.6553601287 | etot = -19.1865511474515
+407000  ekin = 1.98564574231222 |  erot = 2.77863717556005 | epot = -23.5607032705187 | etot = -18.7964203526464
+408000  ekin = 2.57646591315375 |  erot = 2.58095218000659 | epot = -23.4398366413677 | etot = -18.2824185482073
+409000  ekin = 2.36945583486912 |  erot = 2.25935935813466 | epot = -23.3294611001761 | etot = -18.7006459071724
+410000  ekin = 2.02254604345491 |  erot = 1.96483214055515 | epot = -23.3122760741247 | etot = -19.3248978901146
+411000  ekin = 1.87895167522371 |  erot = 2.65152784802951 | epot = -23.2919254735047 | etot = -18.7614459502515
+412000  ekin = 1.99369299492691 |  erot = 2.68971636909523 | epot = -23.2559513781021 | etot = -18.57254201408
+413000  ekin = 2.38900558877156 |  erot = 2.64564764432049 | epot = -23.2013938450539 | etot = -18.1667406119618
+414000  ekin = 2.42764300748033 |  erot = 1.75174590229272 | epot = -23.1266922276306 | etot = -18.9473033178576
+415000  ekin = 2.76414124953308 |  erot = 2.44215852210494 | epot = -23.1817305186064 | etot = -17.9754307469683
+416000  ekin = 2.08280868301927 |  erot = 2.76578542751831 | epot = -23.1905832299196 | etot = -18.341989119382
+417000  ekin = 1.99968890800012 |  erot = 1.95787693284286 | epot = -23.194417716001 | etot = -19.236851875158
+418000  ekin = 2.38298881868294 |  erot = 2.55898711987873 | epot = -23.1586352965619 | etot = -18.2166593580002
+419000  ekin = 2.9839633883085 |  erot = 2.57065203496089 | epot = -23.0544780894577 | etot = -17.4998626661883
+420000  ekin = 2.60178854557762 |  erot = 2.46052060802045 | epot = -22.9622762729971 | etot = -17.899967119399
+421000  ekin = 2.51720276737396 |  erot = 1.77804167911051 | epot = -22.9515897224038 | etot = -18.6563452759193
+422000  ekin = 2.7320348139792 |  erot = 1.67298118116889 | epot = -22.9404137463627 | etot = -18.5353977512146
+423000  ekin = 2.13282380031375 |  erot = 2.54987675813572 | epot = -22.8157706530705 | etot = -18.133070094621
+424000  ekin = 1.90610672595356 |  erot = 2.31894231724673 | epot = -22.7787002443962 | etot = -18.553651201196
+425000  ekin = 2.37366400687573 |  erot = 1.95578603620107 | epot = -22.7873996262579 | etot = -18.4579495831811
+426000  ekin = 2.23502410344739 |  erot = 2.60951465135819 | epot = -22.8069525247999 | etot = -17.9624137699943
+427000  ekin = 1.88572309905852 |  erot = 2.12675775194484 | epot = -22.973782602072 | etot = -18.9613017510686
+428000  ekin = 1.93180562731872 |  erot = 2.45432362930894 | epot = -23.1062681387344 | etot = -18.7201388821067
+429000  ekin = 1.72618205037519 |  erot = 2.1638575670951 | epot = -23.1203764425356 | etot = -19.2303368250654
+430000  ekin = 2.31236502680075 |  erot = 2.14057167953237 | epot = -23.127316365141 | etot = -18.6743796588079
+431000  ekin = 2.45859340033276 |  erot = 2.41557475448707 | epot = -23.137683007962 | etot = -18.2635148531422
+432000  ekin = 2.80043339920945 |  erot = 2.19140888866301 | epot = -23.1459051340744 | etot = -18.1540628462019
+433000  ekin = 2.2038223816989 |  erot = 1.62239062651454 | epot = -23.1902054552061 | etot = -19.3639924469927
+434000  ekin = 2.59117398719482 |  erot = 2.35262979682601 | epot = -23.2174180769097 | etot = -18.2736142928889
+435000  ekin = 2.29283868462832 |  erot = 2.54026007379789 | epot = -23.1968654207439 | etot = -18.3637666623176
+436000  ekin = 2.43256920688117 |  erot = 2.74968424233253 | epot = -23.2466230085986 | etot = -18.0643695593849
+437000  ekin = 1.64425125112848 |  erot = 3.23329270267647 | epot = -23.2380191669749 | etot = -18.3604752131699
+438000  ekin = 1.56124620606823 |  erot = 2.60252333491232 | epot = -23.1341667906033 | etot = -18.9703972496228
+439000  ekin = 2.30501653948793 |  erot = 1.93890022921162 | epot = -23.14170715719 | etot = -18.8977903884904
+440000  ekin = 2.52023257151789 |  erot = 3.04669715760005 | epot = -23.2021590525686 | etot = -17.6352293234507
+441000  ekin = 2.79903748157629 |  erot = 2.54578114158762 | epot = -23.1760357267403 | etot = -17.8312171035764
+442000  ekin = 2.93503932875119 |  erot = 2.87674150367343 | epot = -23.1192988997858 | etot = -17.3075180673612
+443000  ekin = 1.96853850230447 |  erot = 1.76444304280728 | epot = -23.0474504745021 | etot = -19.3144689293904
+444000  ekin = 2.00740903163919 |  erot = 2.25338146232896 | epot = -22.9768126386128 | etot = -18.7160221446446
+445000  ekin = 2.22543241532629 |  erot = 2.06325853122729 | epot = -22.8128736901554 | etot = -18.5241827436018
+446000  ekin = 2.44497213168066 |  erot = 2.37296472072563 | epot = -22.7182187420116 | etot = -17.9002818896053
+447000  ekin = 2.27682912672612 |  erot = 2.40590062157627 | epot = -22.73821768508 | etot = -18.0554879367776
+448000  ekin = 2.17717815648414 |  erot = 1.94002353369628 | epot = -22.8515885285926 | etot = -18.7343868384122
+449000  ekin = 2.21957974285234 |  erot = 2.34288028472299 | epot = -22.9413256171992 | etot = -18.3788655896239
+450000  ekin = 2.75054329798646 |  erot = 1.97942707751151 | epot = -22.8960066852305 | etot = -18.1660363097325
+451000  ekin = 2.21127283509867 |  erot = 2.13383865709095 | epot = -22.93012845553 | etot = -18.5850169633403
+452000  ekin = 2.54342208027875 |  erot = 2.35725031977164 | epot = -22.9678192920236 | etot = -18.0671468919732
+453000  ekin = 2.22826691368246 |  erot = 1.78505555998555 | epot = -22.9525856519538 | etot = -18.9392631782858
+454000  ekin = 2.43963081757063 |  erot = 2.59545869820689 | epot = -22.8816014548474 | etot = -17.8465119390699
+455000  ekin = 2.04579285921012 |  erot = 2.79600798010941 | epot = -22.6671256943706 | etot = -17.8253248550511
+456000  ekin = 2.02054568037702 |  erot = 2.5142933737518 | epot = -22.4807651427491 | etot = -17.9459260886202
+457000  ekin = 2.62427297855768 |  erot = 2.43881475758852 | epot = -22.3628471473124 | etot = -17.2997594111662
+458000  ekin = 2.00982157063058 |  erot = 1.99237218757745 | epot = -22.2563036448067 | etot = -18.2541098865987
+459000  ekin = 1.75248702434071 |  erot = 2.49686008961238 | epot = -22.2467888503062 | etot = -17.9974417363531
+460000  ekin = 1.91910131837566 |  erot = 2.07619395094217 | epot = -22.2400567481829 | etot = -18.2447614788651
+461000  ekin = 1.56844353839394 |  erot = 1.28973659789019 | epot = -22.2093526564538 | etot = -19.3511725201697
+462000  ekin = 2.45174884293064 |  erot = 1.36031689293857 | epot = -22.3089787954009 | etot = -18.4969130595317
+463000  ekin = 2.64349839520108 |  erot = 2.07831354185085 | epot = -22.4300376076151 | etot = -17.7082256705631
+464000  ekin = 2.67299819724031 |  erot = 3.73615881795558 | epot = -22.554470130186 | etot = -16.1453131149901
+465000  ekin = 1.95390361110071 |  erot = 2.23920710641231 | epot = -22.7384686297881 | etot = -18.545357912275
+466000  ekin = 2.13348556167989 |  erot = 2.96280610170109 | epot = -22.8443072066537 | etot = -17.7480155432727
+467000  ekin = 2.46613760277875 |  erot = 2.11616591175904 | epot = -23.0265043956358 | etot = -18.444200881098
+468000  ekin = 1.99036864211387 |  erot = 1.62858187482038 | epot = -23.0961237334908 | etot = -19.4771732165565
+469000  ekin = 2.49659836745282 |  erot = 2.63661728128629 | epot = -23.1411267023576 | etot = -18.0079110536185
+470000  ekin = 2.92199371715687 |  erot = 3.21712399422296 | epot = -23.1457817109815 | etot = -17.0066639996017
+471000  ekin = 2.36477645073574 |  erot = 1.72314859686431 | epot = -23.1045733261495 | etot = -19.0166482785494
+472000  ekin = 2.18519498855062 |  erot = 2.00240720258206 | epot = -23.072627104452 | etot = -18.8850249133193
+473000  ekin = 2.3714321613692 |  erot = 2.86124663404655 | epot = -23.0328429128019 | etot = -17.8001641173862
+474000  ekin = 2.1857949588469 |  erot = 2.60051446256873 | epot = -22.9136735669303 | etot = -18.1273641455147
+475000  ekin = 2.39661135768768 |  erot = 2.01358694537797 | epot = -22.813046501162 | etot = -18.4028481980963
+476000  ekin = 2.10676579065005 |  erot = 2.60327856915634 | epot = -22.8119267991277 | etot = -18.1018824393213
+477000  ekin = 2.53295314095718 |  erot = 3.55510942450984 | epot = -22.7955031957515 | etot = -16.7074406302845
+478000  ekin = 2.40630114318287 |  erot = 2.73236241457618 | epot = -22.7034337758127 | etot = -17.5647702180536
+479000  ekin = 1.27745698905519 |  erot = 2.99245403250463 | epot = -22.6605920931777 | etot = -18.3906810716179
+480000  ekin = 1.82390564518045 |  erot = 2.13920354248295 | epot = -22.6299626931083 | etot = -18.6668535054449
+481000  ekin = 2.3880478628611 |  erot = 3.18399864702822 | epot = -22.6553769169915 | etot = -17.0833304071022
+482000  ekin = 3.20116727691415 |  erot = 2.41976760575225 | epot = -22.6125762236254 | etot = -16.991641340959
+483000  ekin = 3.03846588981692 |  erot = 2.48627946336888 | epot = -22.5774232520165 | etot = -17.0526778988307
+484000  ekin = 2.70181776439228 |  erot = 2.52677846233176 | epot = -22.6070502809988 | etot = -17.3784540542748
+485000  ekin = 3.27224317472663 |  erot = 2.42431335826243 | epot = -22.5997277235211 | etot = -16.9031711905321
+486000  ekin = 1.96596043103987 |  erot = 1.75891125021975 | epot = -22.642547970919 | etot = -18.9176762896594
+487000  ekin = 2.6234378417876 |  erot = 2.50755895035553 | epot = -22.7339556642929 | etot = -17.6029588721497
+488000  ekin = 1.75208074499658 |  erot = 2.6448687233026 | epot = -22.7917400975639 | etot = -18.3947906292648
+489000  ekin = 2.08733298303259 |  erot = 2.9523180967106 | epot = -22.881879447047 | etot = -17.8422283673038
+490000  ekin = 2.30760030156363 |  erot = 2.33161319100248 | epot = -22.8847649865187 | etot = -18.2455514939526
+491000  ekin = 2.48196214295004 |  erot = 2.59523958504393 | epot = -22.8776771178079 | etot = -17.800475389814
+492000  ekin = 3.28209206383218 |  erot = 2.1852502939697 | epot = -22.8577625078557 | etot = -17.3904201500538
+493000  ekin = 3.37967323337949 |  erot = 2.35355143859173 | epot = -22.8047552632571 | etot = -17.0715305912858
+494000  ekin = 3.57464120696614 |  erot = 2.24853455202993 | epot = -22.8042956353342 | etot = -16.9811198763381
+495000  ekin = 2.5052992174061 |  erot = 2.15850924694968 | epot = -22.7996067752132 | etot = -18.1357983108574
+496000  ekin = 1.95429188426678 |  erot = 3.5825937389492 | epot = -22.837298805698 | etot = -17.3004131824821
+497000  ekin = 2.22186292996358 |  erot = 2.46502235984734 | epot = -22.8432554612651 | etot = -18.1563701714542
+498000  ekin = 1.72648192614392 |  erot = 2.39641281876546 | epot = -22.7792810810776 | etot = -18.6563863361682
+499000  ekin = 2.44591165293457 |  erot = 2.82720242160824 | epot = -22.7953427712295 | etot = -17.5222286966867
+500000  ekin = 2.7851302139546 |  erot = 2.23270136622152 | epot = -22.8991185931508 | etot = -17.8812870129746
+501000  ekin = 2.99439211318652 |  erot = 1.97783069072832 | epot = -22.9279475016441 | etot = -17.9557246977292
+502000  ekin = 2.9862206030979 |  erot = 1.79973926744011 | epot = -22.956155459855 | etot = -18.170195589317
+503000  ekin = 2.51500932637374 |  erot = 2.88863666961797 | epot = -22.9858023469845 | etot = -17.5821563509928
+504000  ekin = 2.84387999289216 |  erot = 2.69340549636984 | epot = -22.9170131486245 | etot = -17.3797276593625
+505000  ekin = 2.95569075243612 |  erot = 2.602585876956 | epot = -22.9907249028698 | etot = -17.4324482734777
+506000  ekin = 2.19812159740513 |  erot = 1.96718410179931 | epot = -23.0318373952185 | etot = -18.8665316960141
+507000  ekin = 2.26250501037088 |  erot = 2.70461320689487 | epot = -22.9974394720575 | etot = -18.0303212547917
+508000  ekin = 2.63634784309456 |  erot = 2.05036585895923 | epot = -23.0090804345496 | etot = -18.3223667324958
+509000  ekin = 2.94151668821484 |  erot = 2.91160221114196 | epot = -23.0621014211554 | etot = -17.2089825217986
+510000  ekin = 2.26258273420884 |  erot = 2.8155823326395 | epot = -23.1767418648115 | etot = -18.0985767979631
+511000  ekin = 2.89871784417207 |  erot = 2.15651428734314 | epot = -23.2992796007865 | etot = -18.2440474692713
+512000  ekin = 2.18241701331153 |  erot = 2.32471024525139 | epot = -23.3744961479659 | etot = -18.867368889403
+513000  ekin = 1.69086971293502 |  erot = 2.8783745660792 | epot = -23.3843289700052 | etot = -18.8150846909909
+514000  ekin = 1.72546832120935 |  erot = 2.33325616873572 | epot = -23.3798363194193 | etot = -19.3211118294743
+515000  ekin = 1.99840202228396 |  erot = 1.80255577214453 | epot = -23.3747953532199 | etot = -19.5738375587914
+516000  ekin = 3.02853898966319 |  erot = 1.54004582498168 | epot = -23.3386782444955 | etot = -18.7700934298506
+517000  ekin = 2.46344499126943 |  erot = 2.11388687673044 | epot = -23.3135548350045 | etot = -18.7362229670046
+518000  ekin = 2.0362169291028 |  erot = 2.51796163147274 | epot = -23.2504637438686 | etot = -18.6962851832931
+519000  ekin = 1.58660977959654 |  erot = 1.63211831489779 | epot = -23.2081782818072 | etot = -19.9894501873129
+520000  ekin = 2.16318611090781 |  erot = 1.89658879288914 | epot = -23.2096974204855 | etot = -19.1499225166885
+521000  ekin = 1.97684804456375 |  erot = 2.08731550434085 | epot = -23.2527315496486 | etot = -19.188568000744
+522000  ekin = 2.69827007409924 |  erot = 2.19560826391663 | epot = -23.3133573112007 | etot = -18.4194789731848
+523000  ekin = 2.2478363305578 |  erot = 1.67442261891177 | epot = -23.3604551637841 | etot = -19.4381962143146
+524000  ekin = 2.34895041229461 |  erot = 2.10078601700867 | epot = -23.381233923661 | etot = -18.9314974943577
+525000  ekin = 2.13155817393156 |  erot = 2.07239357304026 | epot = -23.4395046885398 | etot = -19.235552941568
+526000  ekin = 2.50234900291801 |  erot = 2.25431525777582 | epot = -23.4988198653879 | etot = -18.7421556046941
+527000  ekin = 3.03511403104629 |  erot = 1.80504692374136 | epot = -23.5562539149297 | etot = -18.7160929601421
+528000  ekin = 2.56074044727573 |  erot = 2.54331285469023 | epot = -23.5735936308822 | etot = -18.4695403289162
+529000  ekin = 2.37500349152887 |  erot = 1.93006279746846 | epot = -23.5580125050353 | etot = -19.252946216038
+530000  ekin = 3.34194424343389 |  erot = 3.41373524710891 | epot = -23.4507267657596 | etot = -16.6950472752168
+531000  ekin = 2.42341072166937 |  erot = 2.35978455298084 | epot = -23.1501712562452 | etot = -18.366975981595
+532000  ekin = 2.58886764526949 |  erot = 1.86996947608086 | epot = -23.1663546344342 | etot = -18.7075175130839
+533000  ekin = 2.18022742299593 |  erot = 2.16045486833456 | epot = -23.380637574335 | etot = -19.0399552830045
+534000  ekin = 2.34791679374047 |  erot = 2.03855517230123 | epot = -23.463831563993 | etot = -19.0773595979513
+535000  ekin = 2.37817813408508 |  erot = 2.07397219148902 | epot = -23.4832900392636 | etot = -19.0311397136895
+536000  ekin = 2.46210672665338 |  erot = 1.8947790016655 | epot = -23.4672059982835 | etot = -19.1103202699646
+537000  ekin = 1.71186030024847 |  erot = 2.1344462698512 | epot = -23.5555571897054 | etot = -19.7092506196057
+538000  ekin = 2.16671541009104 |  erot = 2.76559932728314 | epot = -23.6609154290595 | etot = -18.7286006916853
+539000  ekin = 2.16621132370208 |  erot = 2.29104148484627 | epot = -23.7377569804062 | etot = -19.2805041718579
+540000  ekin = 2.37610335621453 |  erot = 1.63780764528448 | epot = -23.7325177726622 | etot = -19.7186067711632
+541000  ekin = 2.61201541528826 |  erot = 2.52498155703037 | epot = -23.6623419839272 | etot = -18.5253450116085
+542000  ekin = 2.72898292667725 |  erot = 2.10989431729706 | epot = -23.7000798212983 | etot = -18.861202577324
+543000  ekin = 2.72070152721044 |  erot = 1.85641764017256 | epot = -23.6069628280622 | etot = -19.0298436606792
+544000  ekin = 2.11779438939827 |  erot = 1.50576740930398 | epot = -23.5826778503359 | etot = -19.9591160516337
+545000  ekin = 1.70778076743634 |  erot = 2.56995673058895 | epot = -23.583343914622 | etot = -19.3056064165967
+546000  ekin = 2.3805758278215 |  erot = 1.86648142267507 | epot = -23.6114100683877 | etot = -19.3643528178911
+547000  ekin = 2.45245186799104 |  erot = 2.45758854207408 | epot = -23.6611856045782 | etot = -18.7511451945131
+548000  ekin = 2.39042546399151 |  erot = 2.39603897463391 | epot = -23.6735607421256 | etot = -18.8870963035002
+549000  ekin = 2.59234094316699 |  erot = 2.03286284306236 | epot = -23.6646331709071 | etot = -19.0394293846778
+550000  ekin = 1.99320521419403 |  erot = 1.84894458030441 | epot = -23.6669378249973 | etot = -19.8247880304988
+551000  ekin = 2.44898809443739 |  erot = 2.0219242208942 | epot = -23.6235443659669 | etot = -19.1526320506353
+552000  ekin = 2.69502802037877 |  erot = 1.40870700355959 | epot = -23.4610294466586 | etot = -19.3572944227202
+553000  ekin = 1.76133393557171 |  erot = 2.61023484195893 | epot = -23.254624102607 | etot = -18.8830553250764
+554000  ekin = 2.30411800065654 |  erot = 2.33064249173903 | epot = -23.2181242479504 | etot = -18.5833637555548
+555000  ekin = 3.27047384641377 |  erot = 1.6422371773255 | epot = -23.1973795659522 | etot = -18.2846685422129
+556000  ekin = 2.90314776795354 |  erot = 2.59897046564306 | epot = -23.1460736374982 | etot = -17.6439554039016
+557000  ekin = 2.91673821282758 |  erot = 3.16411852075219 | epot = -23.1459806883625 | etot = -17.0651239547827
+558000  ekin = 2.82902946234823 |  erot = 2.71147602500681 | epot = -23.1195640745749 | etot = -17.5790585872199
+559000  ekin = 2.44501247164481 |  erot = 3.2946921444891 | epot = -23.1638653139107 | etot = -17.4241606977768
+560000  ekin = 2.31903153876872 |  erot = 2.34794389762528 | epot = -23.1221343768987 | etot = -18.4551589405047
+561000  ekin = 2.04778211145284 |  erot = 2.88230317636058 | epot = -23.0254469759625 | etot = -18.0953616881491
+562000  ekin = 2.23097749779459 |  erot = 3.71637560430596 | epot = -22.8954878936692 | etot = -16.9481347915687
+563000  ekin = 3.13589796296721 |  erot = 2.30360204009239 | epot = -22.9672461823823 | etot = -17.5277461793227
+564000  ekin = 2.43468506100309 |  erot = 2.37780089042927 | epot = -22.9400399192094 | etot = -18.127553967777
+565000  ekin = 2.74707381978168 |  erot = 2.07635638038451 | epot = -22.9404100305402 | etot = -18.116979830374
+566000  ekin = 2.4222424655432 |  erot = 2.23675573588529 | epot = -22.964317030412 | etot = -18.3053188289835
+567000  ekin = 2.66075150820169 |  erot = 2.00813116398473 | epot = -23.0598382212572 | etot = -18.3909555490708
+568000  ekin = 3.04180913535304 |  erot = 1.98452490185762 | epot = -23.1129541055894 | etot = -18.0866200683787
+569000  ekin = 3.57499094364799 |  erot = 2.06992850387417 | epot = -23.117960007112 | etot = -17.4730405595898
+570000  ekin = 2.66020768003306 |  erot = 2.34012507933247 | epot = -23.1339632056245 | etot = -18.133630446259
+571000  ekin = 1.94924082891001 |  erot = 2.84220462440654 | epot = -23.0609933320748 | etot = -18.2695478787583
+572000  ekin = 2.41536650984725 |  erot = 2.40871845587551 | epot = -23.0560879925718 | etot = -18.232003026849
+573000  ekin = 1.75696177901838 |  erot = 2.31680084915611 | epot = -23.107424588529 | etot = -19.0336619603545
+574000  ekin = 2.1071071848933 |  erot = 2.59270710144433 | epot = -23.1966129698341 | etot = -18.4967986834965
+575000  ekin = 2.37668274547159 |  erot = 2.79832262601946 | epot = -23.2697902014998 | etot = -18.0947848300088
+576000  ekin = 2.17648663043414 |  erot = 3.28534323951364 | epot = -23.3035961850707 | etot = -17.8417663151229
+577000  ekin = 2.48653402473871 |  erot = 2.29382004189646 | epot = -23.3348256872303 | etot = -18.5544716205951
+578000  ekin = 2.63497646120015 |  erot = 2.38541222697017 | epot = -23.3938829535157 | etot = -18.3734942653454
+579000  ekin = 2.68807604490538 |  erot = 1.70832449354964 | epot = -23.3711370904455 | etot = -18.9747365519905
+580000  ekin = 2.35405412912148 |  erot = 2.8553242408976 | epot = -23.3804498064804 | etot = -18.1710714364613
+581000  ekin = 2.45622900796811 |  erot = 2.60461398742566 | epot = -23.3507481421638 | etot = -18.28990514677
+582000  ekin = 2.33821855888559 |  erot = 3.20610340688907 | epot = -23.4193095100182 | etot = -17.8749875442436
+583000  ekin = 1.96183085357235 |  erot = 2.81826367270291 | epot = -23.5872275727996 | etot = -18.8071330465243
+584000  ekin = 2.00096559581716 |  erot = 1.71662185522173 | epot = -23.6766993596687 | etot = -19.9591119086298
+585000  ekin = 2.2650842350347 |  erot = 2.08204874292297 | epot = -23.7234738719865 | etot = -19.3763408940288
+586000  ekin = 2.20207640113325 |  erot = 1.96861811478536 | epot = -23.6859240119471 | etot = -19.5152294960285
+587000  ekin = 3.67938790357027 |  erot = 1.82484412869377 | epot = -23.6634672548209 | etot = -18.1592352225569
+588000  ekin = 3.48089636122829 |  erot = 2.30691916064612 | epot = -23.5643712718911 | etot = -17.7765557500167
+589000  ekin = 2.63030533099327 |  erot = 2.9702466869305 | epot = -23.3767694123201 | etot = -17.7762173943963
+590000  ekin = 1.60813837628253 |  erot = 2.03263132264272 | epot = -23.1946522249358 | etot = -19.5538825260106
+591000  ekin = 1.81653381805571 |  erot = 1.75591263591366 | epot = -23.1302877005862 | etot = -19.5578412466168
+592000  ekin = 2.57247249135485 |  erot = 2.59257155085885 | epot = -23.1533569826366 | etot = -17.9883129404229
+593000  ekin = 2.43678836763256 |  erot = 1.78797409267748 | epot = -23.1035527853187 | etot = -18.8787903250087
+594000  ekin = 2.12126425466624 |  erot = 2.16319102375819 | epot = -23.0537965790237 | etot = -18.7693413005993
+595000  ekin = 2.61494655403376 |  erot = 2.04015446622256 | epot = -23.041588630948 | etot = -18.3864876106917
+596000  ekin = 2.58385979830463 |  erot = 2.125984026295 | epot = -23.0987578414776 | etot = -18.388914016878
+597000  ekin = 3.0356528884646 |  erot = 3.13920569000609 | epot = -23.0959220060406 | etot = -16.92106342757
+598000  ekin = 3.448018111133 |  erot = 2.86438132305443 | epot = -23.1524961324829 | etot = -16.8400966982954
+599000  ekin = 2.14568317629689 |  erot = 3.49762367929462 | epot = -23.1236320419091 | etot = -17.4803251863176
+600000  ekin = 2.20856388598401 |  erot = 2.50873295237986 | epot = -23.1229244675557 | etot = -18.4056276291918
+601000  ekin = 2.82305805419651 |  erot = 2.82785171484619 | epot = -23.093817009667 | etot = -17.4429072406243
+602000  ekin = 2.33756515640057 |  erot = 2.3814563165261 | epot = -23.0592036595801 | etot = -18.3401821866535
+603000  ekin = 1.93163217766375 |  erot = 1.95544716703194 | epot = -22.941151667404 | etot = -19.0540723227083
+604000  ekin = 2.67918576808855 |  erot = 3.14415640026539 | epot = -22.9119901406973 | etot = -17.0886479723434
+605000  ekin = 2.72017891571417 |  erot = 2.06410352610178 | epot = -22.9250944568005 | etot = -18.1408120149845
+606000  ekin = 2.99653903957879 |  erot = 2.03201724640129 | epot = -22.8426486789921 | etot = -17.814092393012
+607000  ekin = 2.88290327274547 |  erot = 2.37629823895312 | epot = -22.8265624505584 | etot = -17.5673609388598
+608000  ekin = 3.6564890765792 |  erot = 2.46096427245297 | epot = -22.7637531347954 | etot = -16.6462997857633
+609000  ekin = 2.67772613172483 |  erot = 2.28052588350936 | epot = -22.784032519386 | etot = -17.8257805041518
+610000  ekin = 2.96660977711584 |  erot = 2.13935236193287 | epot = -22.7753012812081 | etot = -17.6693391421594
+611000  ekin = 3.84936812341098 |  erot = 2.13515328821562 | epot = -22.7555358965927 | etot = -16.7710144849661
+612000  ekin = 2.85991416578252 |  erot = 2.46799936153364 | epot = -22.6670923038619 | etot = -17.3391787765458
+613000  ekin = 2.93458428860956 |  erot = 2.15612272200133 | epot = -22.6620509726505 | etot = -17.5713439620396
+614000  ekin = 2.80109550846435 |  erot = 2.03413630963325 | epot = -22.735929073337 | etot = -17.9006972552394
+615000  ekin = 2.29275572188425 |  erot = 2.37295436060996 | epot = -22.8265717932651 | etot = -18.1608617107709
+616000  ekin = 1.78880182339297 |  erot = 2.46512387757483 | epot = -22.9181914142038 | etot = -18.664265713236
+617000  ekin = 2.58548247747108 |  erot = 2.53734413400793 | epot = -22.9371325341202 | etot = -17.8143059226412
+618000  ekin = 2.31891017470357 |  erot = 2.68587322473765 | epot = -22.8737927646705 | etot = -17.8690093652293
+619000  ekin = 1.95260275466613 |  erot = 2.00546202293513 | epot = -22.8346556656307 | etot = -18.8765908880295
+620000  ekin = 2.9312355259843 |  erot = 2.17154966265513 | epot = -22.9093263040915 | etot = -17.806541115452
+621000  ekin = 2.92251791603671 |  erot = 1.69365790820559 | epot = -22.9491849521548 | etot = -18.3330091279125
+622000  ekin = 2.04583493083921 |  erot = 2.52347309118728 | epot = -22.8885087146283 | etot = -18.3192006926018
+623000  ekin = 1.97949309574552 |  erot = 3.07796024634624 | epot = -22.899088756596 | etot = -17.8416354145043
+624000  ekin = 2.09648243468335 |  erot = 2.65430331108241 | epot = -22.914733999871 | etot = -18.1639482541052
+625000  ekin = 2.53179488470072 |  erot = 2.36095144458489 | epot = -22.9722766139489 | etot = -18.0795302846633
+626000  ekin = 2.71471201325311 |  erot = 2.038002303651 | epot = -23.0006194176227 | etot = -18.2479051007186
+627000  ekin = 2.22374294193216 |  erot = 2.35282114621755 | epot = -22.9588355159151 | etot = -18.3822714277654
+628000  ekin = 2.28003968408293 |  erot = 2.28859673286464 | epot = -22.8537881524811 | etot = -18.2851517355335
+629000  ekin = 2.52123014813329 |  erot = 1.89624895610832 | epot = -22.7908976494591 | etot = -18.3734185452175
+630000  ekin = 3.09551469183927 |  erot = 2.51634259883875 | epot = -22.7156574639271 | etot = -17.1038001732491
+631000  ekin = 2.38491234780997 |  erot = 3.31746706623938 | epot = -22.7274824388449 | etot = -17.0251030247955
+632000  ekin = 2.58509546960735 |  erot = 2.52764681234154 | epot = -22.6801845001954 | etot = -17.5674422182465
+633000  ekin = 2.43450196234921 |  erot = 1.9074646477535 | epot = -22.6545806388637 | etot = -18.312614028761
+634000  ekin = 2.22577935817066 |  erot = 2.00781737526926 | epot = -22.5723806994747 | etot = -18.3387839660348
+635000  ekin = 2.21833116743445 |  erot = 1.98256884900851 | epot = -22.5422908112103 | etot = -18.3413907947673
+636000  ekin = 2.25207449335774 |  erot = 2.77890466668274 | epot = -22.5736742647701 | etot = -17.5426951047296
+637000  ekin = 1.94359576469155 |  erot = 2.6121109986752 | epot = -22.6035657643129 | etot = -18.0478590009461
+638000  ekin = 2.53947002676468 |  erot = 3.14006412371943 | epot = -22.5826147275244 | etot = -16.9030805770402
+639000  ekin = 2.37745481188141 |  erot = 2.49540365345358 | epot = -22.5449630195302 | etot = -17.6721045541952
+640000  ekin = 2.08212454926531 |  erot = 2.21940536991445 | epot = -22.453303862966 | etot = -18.1517739437862
+641000  ekin = 2.47971433110368 |  erot = 3.55852071727848 | epot = -22.3500233136602 | etot = -16.3117882652781
+642000  ekin = 3.38958957156561 |  erot = 2.18184701440171 | epot = -22.2389727056174 | etot = -16.6675361196501
+643000  ekin = 2.84881174665207 |  erot = 2.413254877821 | epot = -22.1927147648616 | etot = -16.9306481403886
+644000  ekin = 2.9788163296922 |  erot = 1.93799042516405 | epot = -22.1764728944767 | etot = -17.2596661396204
+645000  ekin = 4.12550859701587 |  erot = 1.89960014649319 | epot = -22.1706973334318 | etot = -16.1455885899228
+646000  ekin = 2.52696357860359 |  erot = 2.00637360005821 | epot = -22.1102258356952 | etot = -17.5768886570333
+647000  ekin = 2.55512268942677 |  erot = 2.20922204555245 | epot = -22.1538572894812 | etot = -17.389512554502
+648000  ekin = 3.02957533574521 |  erot = 2.11325139659861 | epot = -22.1575349215939 | etot = -17.0147081892501
+649000  ekin = 2.58453912449214 |  erot = 3.20631221677863 | epot = -22.1339073532352 | etot = -16.3430560119644
+650000  ekin = 3.77204744414227 |  erot = 2.43066777037188 | epot = -22.0837500061792 | etot = -15.8810347916651
+651000  ekin = 3.31369677202991 |  erot = 2.36221103045568 | epot = -21.9243902112032 | etot = -16.2484824087176
+652000  ekin = 2.49262898649827 |  erot = 3.02155153905954 | epot = -21.7253342697997 | etot = -16.2111537442419
+653000  ekin = 2.82559687485827 |  erot = 2.53899564631137 | epot = -21.7211782659414 | etot = -16.3565857447718
+654000  ekin = 2.35170683287638 |  erot = 2.15925543988734 | epot = -21.9219546077978 | etot = -17.4109923350341
+655000  ekin = 2.2746913368331 |  erot = 2.12498780379593 | epot = -21.9020101665877 | etot = -17.5023310259586
+656000  ekin = 2.33856358324454 |  erot = 2.10525554685067 | epot = -21.9227166217961 | etot = -17.4788974917008
+657000  ekin = 2.74434355807405 |  erot = 2.19006149870653 | epot = -22.1368388094875 | etot = -17.2024337527069
+658000  ekin = 3.04721032533817 |  erot = 2.59752520159664 | epot = -22.2936626687419 | etot = -16.6489271418071
+659000  ekin = 2.86427564828999 |  erot = 3.42151988715138 | epot = -22.2986314842237 | etot = -16.0128359487823
+660000  ekin = 2.92506899234012 |  erot = 1.63381738879488 | epot = -22.3375917964994 | etot = -17.7787054153644
+661000  ekin = 3.22051797741487 |  erot = 1.86658559874782 | epot = -22.4692759662967 | etot = -17.382172390134
+662000  ekin = 3.06008561550976 |  erot = 2.20194497946945 | epot = -22.5616874184536 | etot = -17.2996568234744
+663000  ekin = 1.91383924631387 |  erot = 2.47155788641765 | epot = -22.6270449564058 | etot = -18.2416478236743
+664000  ekin = 1.43175220258741 |  erot = 1.36481827202384 | epot = -22.714938601816 | etot = -19.9183681272047
+665000  ekin = 1.55751729325324 |  erot = 2.30904543593978 | epot = -22.7903483651339 | etot = -18.9237856359409
+666000  ekin = 2.44554812999981 |  erot = 1.7728381640758 | epot = -22.9292683336281 | etot = -18.7108820395525
+667000  ekin = 2.81292959120154 |  erot = 2.33182461186713 | epot = -23.1152300896738 | etot = -17.9704758866051
+668000  ekin = 2.71701517852366 |  erot = 3.1927510370022 | epot = -23.1898047541379 | etot = -17.2800385386121
+669000  ekin = 3.4211844979108 |  erot = 2.4483988547294 | epot = -23.2367567149657 | etot = -17.3671733623255
+670000  ekin = 2.540272537006 |  erot = 1.98108817711494 | epot = -23.1773017073799 | etot = -18.655940993259
+671000  ekin = 2.38054183576284 |  erot = 2.98341127846263 | epot = -23.1403357669317 | etot = -17.7763826527062
+672000  ekin = 3.02714775234025 |  erot = 2.54429912094893 | epot = -23.1240813931427 | etot = -17.5526345198536
+673000  ekin = 3.42342714962536 |  erot = 2.36764796314287 | epot = -23.0365834633316 | etot = -17.2455083505634
+674000  ekin = 3.1787369792725 |  erot = 2.10003598211897 | epot = -22.9565366380298 | etot = -17.6777636766383
+675000  ekin = 2.35379506516488 |  erot = 1.53509045481238 | epot = -22.8504434741329 | etot = -18.9615579541557
+676000  ekin = 2.44888744246419 |  erot = 2.24653163842729 | epot = -22.7725645250621 | etot = -18.0771454441706
+677000  ekin = 2.75831894151647 |  erot = 1.93124166774781 | epot = -22.8527844251281 | etot = -18.1632238158638
+678000  ekin = 2.86751481243524 |  erot = 1.65310315497864 | epot = -22.8648869805436 | etot = -18.3442690131297
+679000  ekin = 2.34238342331609 |  erot = 2.69036620616395 | epot = -22.9330609670147 | etot = -17.9003113375347
+680000  ekin = 2.47092831167294 |  erot = 2.90821987338148 | epot = -22.9893989293305 | etot = -17.610250744276
+681000  ekin = 1.90592213851373 |  erot = 2.57738203916981 | epot = -22.9226803153478 | etot = -18.4393761376642
+682000  ekin = 2.11776015116235 |  erot = 2.69956516894844 | epot = -22.8385618600593 | etot = -18.0212365399485
+683000  ekin = 2.36569744411279 |  erot = 2.12377742206911 | epot = -22.7248964050232 | etot = -18.2354215388413
+684000  ekin = 2.87481829504096 |  erot = 2.65568540935019 | epot = -22.6557781340276 | etot = -17.1252744296364
+685000  ekin = 3.04590812681261 |  erot = 2.17384411148381 | epot = -22.6239841629455 | etot = -17.4042319246491
+686000  ekin = 2.45732454887051 |  erot = 2.42727693460545 | epot = -22.5554269158738 | etot = -17.6708254323979
+687000  ekin = 2.74615797772517 |  erot = 1.80419114366277 | epot = -22.4906419692597 | etot = -17.9402928478718
+688000  ekin = 1.7920739822545 |  erot = 2.04572898801195 | epot = -22.4080555397627 | etot = -18.5702525694962
+689000  ekin = 2.87658871003945 |  erot = 1.89509928788519 | epot = -22.4597913998897 | etot = -17.6881034019651
+690000  ekin = 2.12362847773645 |  erot = 2.42433705189552 | epot = -22.5737079170673 | etot = -18.0257423874353
+691000  ekin = 2.15963929746743 |  erot = 2.52975117929537 | epot = -22.5896382204305 | etot = -17.9002477436677
+692000  ekin = 2.88714768351631 |  erot = 2.65189982514091 | epot = -22.4796475018852 | etot = -16.9405999932279
+693000  ekin = 2.30934205113368 |  erot = 2.51896960835911 | epot = -22.3454093965687 | etot = -17.5170977370759
+694000  ekin = 2.90083400146798 |  erot = 2.34214046553658 | epot = -22.2620689836397 | etot = -17.0190945166351
+695000  ekin = 2.9577943585455 |  erot = 2.23887088042094 | epot = -22.303054593607 | etot = -17.1063893546405
+696000  ekin = 2.65803880066321 |  erot = 2.33953886943022 | epot = -22.3444459486844 | etot = -17.3468682785909
+697000  ekin = 1.89104688866877 |  erot = 1.78290264315477 | epot = -22.3519476787994 | etot = -18.6779981469758
+698000  ekin = 2.22763370474282 |  erot = 2.82521193129044 | epot = -22.374966668557 | etot = -17.3221210325237
+699000  ekin = 2.35357258316915 |  erot = 2.06864522211151 | epot = -22.302995332199 | etot = -17.8807775269184
+700000  ekin = 2.58206368687336 |  erot = 2.33093601350411 | epot = -22.2613878464485 | etot = -17.3483881460711
+701000  ekin = 2.99704307093403 |  erot = 1.89954183386767 | epot = -22.3232249760621 | etot = -17.4266400712604
+702000  ekin = 2.67512006336489 |  erot = 2.64729282748452 | epot = -22.3604874692709 | etot = -17.0380745784215
+703000  ekin = 2.02348242287829 |  erot = 2.03755058248806 | epot = -22.4348344343157 | etot = -18.3738014289493
+704000  ekin = 1.59657624705204 |  erot = 1.63613322855987 | epot = -22.4674717825454 | etot = -19.2347623069335
+705000  ekin = 2.34019771505867 |  erot = 1.91006554831154 | epot = -22.5441024225864 | etot = -18.2938391592161
+706000  ekin = 2.47926998793354 |  erot = 3.26999075651193 | epot = -22.5117539612542 | etot = -16.7624932168087
+707000  ekin = 2.38604341038216 |  erot = 2.41699636933021 | epot = -22.604009927914 | etot = -17.8009701482016
+708000  ekin = 1.68115636633466 |  erot = 2.34002138995268 | epot = -22.7466665621618 | etot = -18.7254888058744
+709000  ekin = 1.80992626994918 |  erot = 2.57911114058356 | epot = -23.0637398035031 | etot = -18.6747023929704
+710000  ekin = 2.07665974484992 |  erot = 1.83617776589231 | epot = -23.1977961917903 | etot = -19.2849586810481
+711000  ekin = 1.95352231029107 |  erot = 2.41454578486037 | epot = -23.2358193849337 | etot = -18.8677512897822
+712000  ekin = 2.13370686414587 |  erot = 1.78661700982467 | epot = -23.2645434465923 | etot = -19.3442195726217
+713000  ekin = 2.90695161716251 |  erot = 1.55091931636559 | epot = -23.1835772351912 | etot = -18.7257063016631
+714000  ekin = 2.06629801094757 |  erot = 1.86611085535956 | epot = -23.2239032864041 | etot = -19.2914944200969
+715000  ekin = 2.52903922778277 |  erot = 1.94261958015835 | epot = -23.1658397986034 | etot = -18.6941809906622
+716000  ekin = 3.03498992772823 |  erot = 2.21064066235538 | epot = -23.2216970852983 | etot = -17.9760664952147
+717000  ekin = 3.07971375394894 |  erot = 2.47094593918087 | epot = -23.3639588975855 | etot = -17.8132992044557
+718000  ekin = 3.49703192209654 |  erot = 2.27170758510088 | epot = -23.4199184473786 | etot = -17.6511789401811
+719000  ekin = 4.06139770605771 |  erot = 3.10418818480813 | epot = -23.4072026156126 | etot = -16.2416167247468
+720000  ekin = 2.49828440590245 |  erot = 1.90909738802778 | epot = -23.262316602338 | etot = -18.8549348084078
+721000  ekin = 2.57931762358207 |  erot = 1.98570897250437 | epot = -23.1440560046385 | etot = -18.579029408552
+722000  ekin = 2.01081836336836 |  erot = 2.2747167647488 | epot = -23.1040519922181 | etot = -18.8185168641009
+723000  ekin = 2.44097316114449 |  erot = 2.07630856281912 | epot = -23.1828606158314 | etot = -18.6655788918678
+724000  ekin = 1.90797367222605 |  erot = 1.93592443836535 | epot = -23.2376437089983 | etot = -19.3937455984069
+725000  ekin = 2.19373210936071 |  erot = 2.80513028222362 | epot = -23.2888134461385 | etot = -18.2899510545542
+726000  ekin = 2.2764864004673 |  erot = 2.54378150467671 | epot = -23.3354979947709 | etot = -18.5152300896268
+727000  ekin = 1.72219216954142 |  erot = 2.62563304726333 | epot = -23.3703740298761 | etot = -19.0225488130713
+728000  ekin = 2.25087046178847 |  erot = 3.59486012962608 | epot = -23.435416924773 | etot = -17.5896863333584
+729000  ekin = 2.68839033328484 |  erot = 1.72111131116557 | epot = -23.4784810452544 | etot = -19.0689794008039
+730000  ekin = 2.5329756962683 |  erot = 2.7666773813211 | epot = -23.4899025882625 | etot = -18.1902495106731
+731000  ekin = 2.6760609901083 |  erot = 2.04579712240261 | epot = -23.5241973416199 | etot = -18.802339229109
+732000  ekin = 2.77848516459028 |  erot = 1.88432734797838 | epot = -23.5774208145874 | etot = -18.9146083020187
+733000  ekin = 2.18895381088671 |  erot = 2.63471719118119 | epot = -23.6107634586383 | etot = -18.7870924565704
+734000  ekin = 1.69467760927658 |  erot = 2.30338410687055 | epot = -23.5936446347431 | etot = -19.595582918596
+735000  ekin = 2.17749689272956 |  erot = 2.71618098412724 | epot = -23.5330417303215 | etot = -18.6393638534647
+736000  ekin = 2.29375858428166 |  erot = 1.1740900723812 | epot = -23.503450790287 | etot = -20.0356021336242
+737000  ekin = 2.20827752624533 |  erot = 3.11531250945766 | epot = -23.4552023795231 | etot = -18.1316123438201
+738000  ekin = 1.72303720787712 |  erot = 2.28747842674015 | epot = -23.3309270174989 | etot = -19.3204113828816
+739000  ekin = 1.39492824364512 |  erot = 2.17488386602882 | epot = -23.28548996576 | etot = -19.7156778560861
+740000  ekin = 1.90426261774289 |  erot = 2.27825159935278 | epot = -23.2514184467463 | etot = -19.0689042296506
+741000  ekin = 2.02024508457136 |  erot = 2.72073546284876 | epot = -23.1876217096301 | etot = -18.4466411622099
+742000  ekin = 1.97487019042321 |  erot = 1.87541960482772 | epot = -23.0929182320365 | etot = -19.2426284367856
+743000  ekin = 1.96486238454688 |  erot = 2.76982785281128 | epot = -22.9318899502109 | etot = -18.1971997128528
+744000  ekin = 2.04909521933131 |  erot = 2.34373814592941 | epot = -22.8510525613065 | etot = -18.4582191960458
+745000  ekin = 1.66771130319646 |  erot = 1.87270341329448 | epot = -22.7977076876185 | etot = -19.2572929711276
+746000  ekin = 2.11650515037838 |  erot = 2.03542197982564 | epot = -22.7785820280378 | etot = -18.6266548978338
+747000  ekin = 3.07964448387158 |  erot = 1.66910106460583 | epot = -22.8037757029139 | etot = -18.0550301544365
+748000  ekin = 3.03811477337698 |  erot = 1.85631102018694 | epot = -22.8436239146773 | etot = -17.9491981211133
+749000  ekin = 2.53753852426481 |  erot = 2.01199117356573 | epot = -22.860297041716 | etot = -18.3107673438855
+750000  ekin = 2.77210902960465 |  erot = 2.32628560304478 | epot = -22.9528220918576 | etot = -17.8544274592082
+751000  ekin = 2.52040431872467 |  erot = 2.34903725042469 | epot = -23.0127359055533 | etot = -18.1432943364039
+752000  ekin = 2.46408285580806 |  erot = 1.68868786663082 | epot = -22.9901282704654 | etot = -18.8373575480265
+753000  ekin = 2.47364326188914 |  erot = 1.55776271670366 | epot = -23.1135680684223 | etot = -19.0821620898295
+754000  ekin = 2.5278916038673 |  erot = 2.29496804643662 | epot = -23.2403939606523 | etot = -18.4175343103483
+755000  ekin = 1.52934303772527 |  erot = 2.21322404979637 | epot = -23.262110017443 | etot = -19.5195429299214
+756000  ekin = 2.10423967353423 |  erot = 2.40303050505255 | epot = -23.1685739957517 | etot = -18.6613038171649
+757000  ekin = 2.92559629660516 |  erot = 2.0691293568206 | epot = -23.1502917576405 | etot = -18.1555661042147
+758000  ekin = 2.37300490719645 |  erot = 2.51363215153151 | epot = -23.0495756460038 | etot = -18.1629385872758
+759000  ekin = 2.6014595730178 |  erot = 2.39657042348208 | epot = -22.9025259489071 | etot = -17.9044959524072
+760000  ekin = 3.23086874355225 |  erot = 2.77072134903012 | epot = -22.8089299952235 | etot = -16.8073399026412
+761000  ekin = 3.41475369307092 |  erot = 1.70180532416599 | epot = -22.7404708369396 | etot = -17.6239118197027
+762000  ekin = 3.40874473404401 |  erot = 2.52147443954634 | epot = -22.5276669204419 | etot = -16.5974477468515
+763000  ekin = 2.64281892112082 |  erot = 1.82464895439093 | epot = -22.3890167593186 | etot = -17.9215488838069
+764000  ekin = 2.38098664175603 |  erot = 2.71455563654527 | epot = -22.2309521785191 | etot = -17.1354099002178
+765000  ekin = 2.24221473762586 |  erot = 1.94826539133556 | epot = -22.122583392123 | etot = -17.9321032631616
+766000  ekin = 2.50645584526003 |  erot = 1.96129579948818 | epot = -21.9857907119498 | etot = -17.5180390672015
+767000  ekin = 2.34028568638226 |  erot = 2.64592471376141 | epot = -21.9051815399867 | etot = -16.918971139843
+768000  ekin = 1.86752761821211 |  erot = 2.06138447840236 | epot = -21.8874171216963 | etot = -17.9585050250818
+769000  ekin = 3.03590459157853 |  erot = 2.66440802561784 | epot = -21.8247140853503 | etot = -16.124401468154
+770000  ekin = 2.42567220683552 |  erot = 1.97830158892933 | epot = -21.8110526122117 | etot = -17.4070788164468
+771000  ekin = 2.20056711884501 |  erot = 2.53255190976195 | epot = -21.7341162461991 | etot = -17.0009972175921
+772000  ekin = 2.75016173617492 |  erot = 1.98403019503999 | epot = -21.8164316952287 | etot = -17.0822397640138
+773000  ekin = 2.14723076845117 |  erot = 2.41512334908793 | epot = -21.9576017041203 | etot = -17.3952475865812
+774000  ekin = 2.20536023895281 |  erot = 1.98379412617599 | epot = -22.043759647449 | etot = -17.8546052823202
+775000  ekin = 2.53158393271132 |  erot = 2.8225938280108 | epot = -22.2469056379858 | etot = -16.8927278772637
+776000  ekin = 3.15988726149912 |  erot = 2.46223044860468 | epot = -22.4204382258798 | etot = -16.798320515776
+777000  ekin = 1.91542872566335 |  erot = 1.75408058586262 | epot = -22.4517075164596 | etot = -18.7821982049336
+778000  ekin = 2.94665474162607 |  erot = 2.31805831302194 | epot = -22.4632153304498 | etot = -17.1985022758018
+779000  ekin = 3.10970934270731 |  erot = 2.04446179405629 | epot = -22.4851490287702 | etot = -17.3309778920066
+780000  ekin = 2.85215832341045 |  erot = 3.13312086675091 | epot = -22.4501531708741 | etot = -16.4648739807127
+781000  ekin = 2.36733074493229 |  erot = 3.56399648845806 | epot = -22.4171363625471 | etot = -16.4858091291567
+782000  ekin = 2.32796510372074 |  erot = 2.86343667143255 | epot = -22.3438054250098 | etot = -17.1524036498565
+783000  ekin = 1.86439500745061 |  erot = 3.05233385447291 | epot = -22.2079509833896 | etot = -17.2912221214661
+784000  ekin = 2.05476588420882 |  erot = 2.29789997988689 | epot = -22.1006364427793 | etot = -17.7479705786836
+785000  ekin = 2.03879516593738 |  erot = 2.15052527915338 | epot = -22.0056061371158 | etot = -17.816285692025
+786000  ekin = 2.3752160296601 |  erot = 2.32156698168742 | epot = -21.9727988200248 | etot = -17.2760158086773
+787000  ekin = 2.76686314352376 |  erot = 2.23625261993099 | epot = -21.8969600931556 | etot = -16.8938443297008
+788000  ekin = 2.13318993659091 |  erot = 2.25162748275281 | epot = -21.8604178455632 | etot = -17.4756004262194
+789000  ekin = 1.98216852118508 |  erot = 1.98058785261598 | epot = -21.844134033761 | etot = -17.8813776599599
+790000  ekin = 1.67847851427146 |  erot = 1.42560334440858 | epot = -21.941301490604 | etot = -18.837219631924
+791000  ekin = 2.12689982203095 |  erot = 2.53200907087448 | epot = -22.0864434478656 | etot = -17.4275345549602
+792000  ekin = 1.72797703494859 |  erot = 2.22448376175168 | epot = -22.1854190028922 | etot = -18.2329582061919
+793000  ekin = 3.18409314211953 |  erot = 1.94056710411296 | epot = -22.3760603901177 | etot = -17.2514001438852
+794000  ekin = 2.49071782059139 |  erot = 3.01186430180266 | epot = -22.4315505782774 | etot = -16.9289684558833
+795000  ekin = 2.89844296027926 |  erot = 3.07659510288655 | epot = -22.5164404652995 | etot = -16.5414024021337
+796000  ekin = 2.32845268798927 |  erot = 1.62708270564126 | epot = -22.5660647482766 | etot = -18.6105293546461
+797000  ekin = 2.20766900620157 |  erot = 3.6597733457204 | epot = -22.5351911425215 | etot = -16.6677487905995
+798000  ekin = 2.12139450500735 |  erot = 2.94419809776829 | epot = -22.53586560158 | etot = -17.4702729988044
+799000  ekin = 2.48452434226029 |  erot = 2.7415786036137 | epot = -22.4941328101442 | etot = -17.2680298642702
+800000  ekin = 2.17521613585505 |  erot = 2.96480330538541 | epot = -22.3818079549674 | etot = -17.2417885137269
+801000  ekin = 2.54690065539559 |  erot = 2.74966931670846 | epot = -22.3008594124712 | etot = -17.0042894403671
+802000  ekin = 3.02823775407486 |  erot = 2.8915936784506 | epot = -22.2024149184001 | etot = -16.2825834858746
+803000  ekin = 2.21042161290743 |  erot = 2.51594019231142 | epot = -22.1069208353333 | etot = -17.3805590301145
+804000  ekin = 2.91061289296152 |  erot = 1.5830418961718 | epot = -22.0839512655924 | etot = -17.5902964764591
+805000  ekin = 2.67762522194669 |  erot = 3.06970455948968 | epot = -22.0793101970619 | etot = -16.3319804156255
+806000  ekin = 2.75979804034939 |  erot = 2.2176860954027 | epot = -22.0549669082474 | etot = -17.0774827724953
+807000  ekin = 2.11041519443391 |  erot = 2.83915265443807 | epot = -22.1073292774231 | etot = -17.1577614285511
+808000  ekin = 1.84392510139081 |  erot = 2.29797054411878 | epot = -22.0753255923415 | etot = -17.9334299468319
+809000  ekin = 1.93171652686567 |  erot = 1.94021167949754 | epot = -22.0668297694372 | etot = -18.194901563074
+810000  ekin = 1.97774334424761 |  erot = 2.6472977913531 | epot = -22.1020544833021 | etot = -17.4770133477014
+811000  ekin = 2.2417092413671 |  erot = 1.75505259459069 | epot = -22.1062654329495 | etot = -18.1095035969917
+812000  ekin = 2.49053159164605 |  erot = 2.33986799245713 | epot = -22.124141511127 | etot = -17.2937419270238
+813000  ekin = 3.01755249739549 |  erot = 2.24004680047387 | epot = -22.1167722656682 | etot = -16.8591729677989
+814000  ekin = 2.86045886242639 |  erot = 2.24119269343823 | epot = -22.1084535534804 | etot = -17.0068019976158
+815000  ekin = 2.57503557502156 |  erot = 2.76212054641368 | epot = -21.9950519676046 | etot = -16.6578958461694
+816000  ekin = 2.19961906931023 |  erot = 2.59194277056134 | epot = -22.0843443380244 | etot = -17.2927824981528
+817000  ekin = 1.75062364873707 |  erot = 2.66165019507354 | epot = -22.3739862599355 | etot = -17.9617124161249
+818000  ekin = 2.24809257416679 |  erot = 2.59026399650675 | epot = -22.5610524731389 | etot = -17.7226959024654
+819000  ekin = 2.12537334404071 |  erot = 2.59618311382673 | epot = -22.5606510650104 | etot = -17.839094607143
+820000  ekin = 1.93414650390356 |  erot = 2.29085663493509 | epot = -22.4839314706954 | etot = -18.2589283318568
+821000  ekin = 2.11382182469737 |  erot = 2.38685226676536 | epot = -22.47627897247 | etot = -17.9756048810073
+822000  ekin = 2.2613431095799 |  erot = 2.12056938305333 | epot = -22.370909843474 | etot = -17.9889973508408
+823000  ekin = 2.31560863750917 |  erot = 2.60350436456086 | epot = -22.4988996092736 | etot = -17.5797866072036
+824000  ekin = 1.73697879038959 |  erot = 1.5185057021212 | epot = -22.6200401147494 | etot = -19.3645556222386
+825000  ekin = 1.63614248894086 |  erot = 1.97731468932685 | epot = -22.6198150724223 | etot = -19.0063578941546
+826000  ekin = 2.00841233147246 |  erot = 2.17850248200248 | epot = -22.5466518143203 | etot = -18.3597370008454
+827000  ekin = 2.18457105279113 |  erot = 2.44711764942285 | epot = -22.4005870169979 | etot = -17.7688983147839
+828000  ekin = 1.91039404464085 |  erot = 2.73449242191012 | epot = -22.3948651441296 | etot = -17.7499786775786
+829000  ekin = 2.07228257188588 |  erot = 2.97134747466499 | epot = -22.4347910090961 | etot = -17.3911609625452
+830000  ekin = 1.99293621346915 |  erot = 2.15765133255911 | epot = -22.4843800017124 | etot = -18.3337924556842
+831000  ekin = 2.33241187954984 |  erot = 2.37634533076884 | epot = -22.5757045912718 | etot = -17.8669473809531
+832000  ekin = 2.02856108052035 |  erot = 1.94729581180225 | epot = -22.6670251626246 | etot = -18.691168270302
+833000  ekin = 2.28623411522758 |  erot = 2.15108044390973 | epot = -22.7566850878713 | etot = -18.319370528734
+834000  ekin = 2.12105013529711 |  erot = 1.5116778668129 | epot = -22.7735851481702 | etot = -19.1408571460602
+835000  ekin = 2.88531776933573 |  erot = 2.74027641398136 | epot = -22.8585330533172 | etot = -17.2329388700001
+836000  ekin = 3.32070208623905 |  erot = 2.42231134749978 | epot = -22.8959107751695 | etot = -17.1528973414306
+837000  ekin = 2.74149226799164 |  erot = 2.32127198719276 | epot = -22.8906677110002 | etot = -17.8279034558158
+838000  ekin = 3.13302338440878 |  erot = 3.19829232559053 | epot = -22.9166668544453 | etot = -16.585351144446
+839000  ekin = 2.73522885875602 |  erot = 2.61100294075548 | epot = -22.8499426413711 | etot = -17.5037108418596
+840000  ekin = 2.97139629828009 |  erot = 1.43157972743722 | epot = -22.7763904271576 | etot = -18.3734144014403
+841000  ekin = 2.9571795545775 |  erot = 2.67280681737836 | epot = -22.7408850128302 | etot = -17.1108986408743
+842000  ekin = 2.17222575948606 |  erot = 2.30478646820068 | epot = -22.7382440804492 | etot = -18.2612318527624
+843000  ekin = 2.83292824269634 |  erot = 2.04165126380544 | epot = -22.7426687858571 | etot = -17.8680892793554
+844000  ekin = 2.95938970875204 |  erot = 1.50198210425589 | epot = -22.783719790782 | etot = -18.3223479777741
+845000  ekin = 3.16076837184522 |  erot = 2.28216144351779 | epot = -22.7913524647186 | etot = -17.3484226493555
+846000  ekin = 3.3398977708405 |  erot = 2.53602189023877 | epot = -22.7943227793905 | etot = -16.9184031183113
+847000  ekin = 2.14145435242079 |  erot = 2.75036267291773 | epot = -22.7255800042885 | etot = -17.83376297895
+848000  ekin = 2.48912550447967 |  erot = 2.81875176956459 | epot = -22.5834297802211 | etot = -17.2755525061768
+849000  ekin = 1.98023552181666 |  erot = 2.5692134285068 | epot = -22.4587431120173 | etot = -17.9092941616939
+850000  ekin = 2.0475383789703 |  erot = 1.80627608629883 | epot = -22.442868440532 | etot = -18.5890539752628
+851000  ekin = 2.09704360250612 |  erot = 1.85768640504848 | epot = -22.4344168330881 | etot = -18.4796868255335
+852000  ekin = 1.70813487206096 |  erot = 1.42387059402563 | epot = -22.3764553852037 | etot = -19.2444499191171
+853000  ekin = 2.00140314580349 |  erot = 3.04689599134399 | epot = -22.4103147041128 | etot = -17.3620155669653
+854000  ekin = 3.02149896921022 |  erot = 2.22990677084323 | epot = -22.4965128093929 | etot = -17.2451070693394
+855000  ekin = 2.19607047478225 |  erot = 2.83672007906388 | epot = -22.5083573431917 | etot = -17.4755667893456
+856000  ekin = 2.44947669543341 |  erot = 1.52884872890501 | epot = -22.4898047833717 | etot = -18.5114793590332
+857000  ekin = 2.53345481305323 |  erot = 2.80399799726174 | epot = -22.39864736443 | etot = -17.061194554115
+858000  ekin = 2.20266598505728 |  erot = 2.82477658278041 | epot = -22.322749893257 | etot = -17.2953073254193
+859000  ekin = 2.30655855498922 |  erot = 2.31428920065484 | epot = -22.299458676259 | etot = -17.6786109206149
+860000  ekin = 1.99697183524065 |  erot = 1.95028062775308 | epot = -22.3156691349687 | etot = -18.3684166719749
+861000  ekin = 2.69687116915107 |  erot = 2.24433771449493 | epot = -22.3086232893581 | etot = -17.3674144057121
+862000  ekin = 2.86022987586877 |  erot = 2.41684736135787 | epot = -22.2874375572893 | etot = -17.0103603200626
+863000  ekin = 2.60871204568914 |  erot = 3.3557366458487 | epot = -22.2313024399491 | etot = -16.2668537484113
+864000  ekin = 2.90978326967391 |  erot = 2.29745178043259 | epot = -22.1985713670251 | etot = -16.9913363169186
+865000  ekin = 1.92892881804686 |  erot = 2.15731715168145 | epot = -22.0984656787339 | etot = -18.0122197090056
+866000  ekin = 1.96990768776308 |  erot = 1.64764578107637 | epot = -21.9980087709689 | etot = -18.3804553021294
+867000  ekin = 1.75218832670564 |  erot = 3.37220276943672 | epot = -21.9060579112704 | etot = -16.781666815128
+868000  ekin = 1.82818126605702 |  erot = 2.79449094294287 | epot = -21.9401796601767 | etot = -17.3175074511768
+869000  ekin = 2.38095838431442 |  erot = 2.38587739965205 | epot = -22.0329803939138 | etot = -17.2661446099473
+870000  ekin = 1.91334960398162 |  erot = 3.22058637313173 | epot = -22.0372634175766 | etot = -16.9033274404632
+871000  ekin = 3.11762256076551 |  erot = 2.95337521110721 | epot = -21.9585521021423 | etot = -15.8875543302696
+872000  ekin = 2.97995457097216 |  erot = 1.38589789821627 | epot = -21.8388140547637 | etot = -17.4729615855753
+873000  ekin = 2.75063242740213 |  erot = 2.24384409185972 | epot = -21.7621446383558 | etot = -16.767668119094
+874000  ekin = 2.42548187796032 |  erot = 2.11160399589529 | epot = -21.6726796153781 | etot = -17.1355937415225
+875000  ekin = 2.99029080863986 |  erot = 2.74119845235593 | epot = -21.6681717382462 | etot = -15.9366824772504
+876000  ekin = 2.13275197859305 |  erot = 2.233203194222 | epot = -21.6687594523732 | etot = -17.3028042795581
+877000  ekin = 1.83070162423874 |  erot = 1.6010526911626 | epot = -21.6263742280813 | etot = -18.19461991268
+878000  ekin = 2.01997494895548 |  erot = 2.72070409004295 | epot = -21.632105565574 | etot = -16.8914265265756
+879000  ekin = 1.43444833027133 |  erot = 2.17422677437648 | epot = -21.5501867528963 | etot = -17.9415116482485
+880000  ekin = 2.09181862571921 |  erot = 2.57771231025419 | epot = -21.4847603093162 | etot = -16.8152293733428
+881000  ekin = 1.54081572899847 |  erot = 1.98591498012594 | epot = -21.5197472943257 | etot = -17.9930165852013
+882000  ekin = 2.2061903789583 |  erot = 2.64808794630213 | epot = -21.6149395754995 | etot = -16.760661250239
+883000  ekin = 2.22398786469444 |  erot = 2.23146516226547 | epot = -21.6814015671086 | etot = -17.2259485401487
+884000  ekin = 2.78668802039765 |  erot = 2.10130089852047 | epot = -21.7272273228039 | etot = -16.8392384038858
+885000  ekin = 1.92361997638943 |  erot = 1.77572378933155 | epot = -21.7696517903878 | etot = -18.0703080246668
+886000  ekin = 1.99836032534883 |  erot = 3.11596676947403 | epot = -21.7879382713548 | etot = -16.673611176532
+887000  ekin = 1.98879909318866 |  erot = 2.81589132946027 | epot = -21.7923091863043 | etot = -16.9876187636554
+888000  ekin = 1.92041141945741 |  erot = 2.3252911526479 | epot = -21.8607011941373 | etot = -17.614998622032
+889000  ekin = 1.8806357075667 |  erot = 2.46119753007268 | epot = -21.9506056361693 | etot = -17.6087723985299
+890000  ekin = 1.86005551534237 |  erot = 2.25705356539098 | epot = -22.0523870894554 | etot = -17.9352780087221
+891000  ekin = 2.60384568426052 |  erot = 2.35330960558484 | epot = -22.1900620535717 | etot = -17.2329067637263
+892000  ekin = 2.68682478776143 |  erot = 2.69192226449536 | epot = -22.2913421142228 | etot = -16.9125950619661
+893000  ekin = 2.17360632388892 |  erot = 2.98553431183659 | epot = -22.2913111245685 | etot = -17.132170488843
+894000  ekin = 2.52600330506545 |  erot = 2.45861329518365 | epot = -22.2813523194117 | etot = -17.2967357191626
+895000  ekin = 2.51964265942842 |  erot = 2.458508768977 | epot = -22.3090530666537 | etot = -17.3309016382482
+896000  ekin = 1.83970949418621 |  erot = 2.7876698428861 | epot = -22.2816769795447 | etot = -17.6542976424724
+897000  ekin = 2.36177466310812 |  erot = 2.0208895092276 | epot = -22.2244555724411 | etot = -17.8417914001054
+898000  ekin = 2.11475930620727 |  erot = 1.90142689771282 | epot = -22.1399515435435 | etot = -18.1237653396234
+899000  ekin = 2.62628238826603 |  erot = 2.33607509693707 | epot = -22.040854543184 | etot = -17.0784970579809
+900000  ekin = 2.1134311489616 |  erot = 2.28923041198217 | epot = -22.042922147544 | etot = -17.6402605866003
+901000  ekin = 1.9156742929676 |  erot = 1.81441237665855 | epot = -22.0776682049659 | etot = -18.3475815353397
+902000  ekin = 2.56902181313363 |  erot = 2.49856756454338 | epot = -22.0065137105888 | etot = -16.9389243329118
+903000  ekin = 1.85774740371253 |  erot = 2.17490444163848 | epot = -21.9440961512363 | etot = -17.9114443058853
+904000  ekin = 1.86493397406833 |  erot = 2.32873873815716 | epot = -21.8931358584844 | etot = -17.6994631462589
+905000  ekin = 2.31979070947169 |  erot = 2.14360558294755 | epot = -21.824385320242 | etot = -17.3609890278228
+906000  ekin = 2.49844805906095 |  erot = 2.24842339845928 | epot = -21.8343155675942 | etot = -17.087444110074
+907000  ekin = 4.2050069684007 |  erot = 2.50213003512293 | epot = -21.926981437738 | etot = -15.2198444342144
+908000  ekin = 3.27384188266606 |  erot = 2.113986364986 | epot = -22.0851390841283 | etot = -16.6973108364762
+909000  ekin = 2.63126156907554 |  erot = 1.92589592890071 | epot = -22.2067426627273 | etot = -17.649585164751
+910000  ekin = 2.59247391196527 |  erot = 2.91530974700789 | epot = -22.3083595488238 | etot = -16.8005758898507
+911000  ekin = 2.58542931349158 |  erot = 4.35273181589072 | epot = -22.3703725466068 | etot = -15.4322114172245
+912000  ekin = 3.05788115941417 |  erot = 3.70629270837706 | epot = -22.3924331468687 | etot = -15.6282592790774
+913000  ekin = 2.82179099955174 |  erot = 2.17271040546975 | epot = -22.3592523787226 | etot = -17.3647509737011
+914000  ekin = 2.15502438011904 |  erot = 1.21668409626845 | epot = -22.2678100512732 | etot = -18.8961015748857
+915000  ekin = 1.59606663662058 |  erot = 2.96270026674799 | epot = -22.1740650061606 | etot = -17.615298102792
+916000  ekin = 2.59113116114426 |  erot = 3.74925276784446 | epot = -22.2376802645764 | etot = -15.8972963355877
+917000  ekin = 3.04931771481537 |  erot = 2.87183708314021 | epot = -22.2631766381559 | etot = -16.3420218402004
+918000  ekin = 2.92188996322642 |  erot = 2.63336986904281 | epot = -22.2586011448583 | etot = -16.7033413125891
+919000  ekin = 3.21078589975638 |  erot = 2.75946192406924 | epot = -22.2354679015341 | etot = -16.2652200777085
+920000  ekin = 2.28588196467068 |  erot = 2.37332214874002 | epot = -22.2033589800159 | etot = -17.5441548666052
+921000  ekin = 2.38962275209347 |  erot = 2.43661594631483 | epot = -22.1850468087942 | etot = -17.3588081103859
+922000  ekin = 2.30444121290069 |  erot = 2.41446680487179 | epot = -22.1364838134968 | etot = -17.4175757957243
+923000  ekin = 2.49328668364371 |  erot = 2.66692739305866 | epot = -22.1214525565084 | etot = -16.961238479806
+924000  ekin = 1.53749552443357 |  erot = 2.96826070169594 | epot = -22.0894201538095 | etot = -17.58366392768
+925000  ekin = 1.85840160112661 |  erot = 1.96300614534087 | epot = -22.0261080308484 | etot = -18.2047002843809
+926000  ekin = 1.36444139420093 |  erot = 2.1171911056521 | epot = -22.0105169062661 | etot = -18.5288844064131
+927000  ekin = 2.55080456695379 |  erot = 2.08771192494034 | epot = -22.0296775970306 | etot = -17.3911611051365
+928000  ekin = 2.08687563155734 |  erot = 2.73937352627042 | epot = -22.0655254209395 | etot = -17.2392762631117
+929000  ekin = 1.85842465674464 |  erot = 1.85229951899858 | epot = -22.161879510768 | etot = -18.4511553350248
+930000  ekin = 1.98312460976539 |  erot = 2.1107410982594 | epot = -22.14836282055 | etot = -18.0544971125252
+931000  ekin = 2.44403538776918 |  erot = 1.87099700190232 | epot = -22.0455015122594 | etot = -17.7304691225879
+932000  ekin = 2.7450847259232 |  erot = 2.34428750425033 | epot = -22.0610452671158 | etot = -16.9716730369423
+933000  ekin = 3.03611053551161 |  erot = 2.51768120120295 | epot = -21.9625013660046 | etot = -16.4087096292901
+934000  ekin = 2.94656859108538 |  erot = 2.48807299457996 | epot = -21.861427363924 | etot = -16.4267857782587
+935000  ekin = 2.79276097099932 |  erot = 2.14683659927043 | epot = -21.8273092000012 | etot = -16.8877116297315
+936000  ekin = 2.97178317336133 |  erot = 2.07585468409967 | epot = -21.8285263420326 | etot = -16.7808884845716
+937000  ekin = 3.04678623330025 |  erot = 2.3469475727902 | epot = -21.7540111620946 | etot = -16.3602773560041
+938000  ekin = 2.98751343731959 |  erot = 2.36094469095133 | epot = -21.6698990656412 | etot = -16.3214409373703
+939000  ekin = 2.58148991378899 |  erot = 2.28540307033942 | epot = -21.641624391377 | etot = -16.7747314072486
+940000  ekin = 2.64449140269543 |  erot = 2.76444805229845 | epot = -21.5519193090555 | etot = -16.1429798540616
+941000  ekin = 2.27119597888968 |  erot = 2.6047011226429 | epot = -21.4613787017959 | etot = -16.5854816002633
+942000  ekin = 1.87372343217533 |  erot = 2.80846718394805 | epot = -21.3627475231486 | etot = -16.6805569070252
+943000  ekin = 2.47144243861285 |  erot = 2.33780411758964 | epot = -21.3635196463293 | etot = -16.5542730901269
+944000  ekin = 2.13395812695593 |  erot = 1.92152946754219 | epot = -21.3250397924826 | etot = -17.2695521979844
+945000  ekin = 2.55906013749132 |  erot = 2.2064112111687 | epot = -21.3688330068161 | etot = -16.6033616581561
+946000  ekin = 2.36057360323902 |  erot = 2.87561909021941 | epot = -21.3642087487724 | etot = -16.128016055314
+947000  ekin = 2.0664007802554 |  erot = 1.8712733843037 | epot = -21.3615863875836 | etot = -17.4239122230245
+948000  ekin = 1.84827298766581 |  erot = 1.37746869479931 | epot = -21.4042186851624 | etot = -18.1784770026972
+949000  ekin = 1.76268582715986 |  erot = 2.31704980534492 | epot = -21.4240851264671 | etot = -17.3443494939624
+950000  ekin = 1.71596526195605 |  erot = 2.24238613701562 | epot = -21.4136184248624 | etot = -17.4552670258908
+951000  ekin = 1.97739431794919 |  erot = 2.32356723589743 | epot = -21.4746626443703 | etot = -17.1737010905236
+952000  ekin = 2.93969915889367 |  erot = 2.72641565709973 | epot = -21.5183559681327 | etot = -15.8522411521393
+953000  ekin = 2.94576770934606 |  erot = 2.38856498634115 | epot = -21.5141407104899 | etot = -16.1798080148027
+954000  ekin = 3.09120782928501 |  erot = 1.98547863545544 | epot = -21.4220978424351 | etot = -16.3454113776947
+955000  ekin = 3.57635302907509 |  erot = 2.07344226252239 | epot = -21.3055276294275 | etot = -15.65573233783
+956000  ekin = 2.96199697760255 |  erot = 3.68176573533001 | epot = -21.1569123839441 | etot = -14.5131496710115
+957000  ekin = 2.99343140156395 |  erot = 2.6641673976979 | epot = -20.9767503534011 | etot = -15.3191515541393
+958000  ekin = 2.66519710291016 |  erot = 2.94296730915348 | epot = -20.778322783175 | etot = -15.1701583711114
+959000  ekin = 1.92859078964251 |  erot = 2.44737003089627 | epot = -20.7022563699757 | etot = -16.3262955494369
+960000  ekin = 1.49451727360012 |  erot = 3.13583888779427 | epot = -20.7118848436939 | etot = -16.0815286822995
+961000  ekin = 1.95030797402212 |  erot = 2.08601754519332 | epot = -20.7116280307748 | etot = -16.6753025115593
+962000  ekin = 2.02519672504697 |  erot = 1.8993614904036 | epot = -20.7772856698007 | etot = -16.8527274543501
+963000  ekin = 1.81866098250674 |  erot = 2.47413067985077 | epot = -20.8446590259958 | etot = -16.5518673636383
+964000  ekin = 2.82274927013719 |  erot = 2.43518028535965 | epot = -20.9038261011269 | etot = -15.64589654563
+965000  ekin = 2.55107687208175 |  erot = 2.29878175210651 | epot = -20.9717669792334 | etot = -16.1219083550452
+966000  ekin = 2.1200913755337 |  erot = 2.2846988725502 | epot = -21.0606259488472 | etot = -16.6558357007633
+967000  ekin = 1.58229605946639 |  erot = 3.55757301639252 | epot = -21.1224849810159 | etot = -15.982615905157
+968000  ekin = 1.95011274740584 |  erot = 2.3752003899703 | epot = -21.1147445818894 | etot = -16.7894314445132
+969000  ekin = 2.19259033480515 |  erot = 2.45911844664679 | epot = -21.0841141670188 | etot = -16.4324053855669
+970000  ekin = 1.87048608890169 |  erot = 2.95646346755995 | epot = -21.0142741201673 | etot = -16.1873245637056
+971000  ekin = 1.950153162929 |  erot = 3.0717285905854 | epot = -20.9854323440231 | etot = -15.9635505905087
+972000  ekin = 1.93197938125398 |  erot = 2.56232300543577 | epot = -20.9700672251306 | etot = -16.4757648384409
+973000  ekin = 2.21536036218028 |  erot = 2.92680374210101 | epot = -20.9735070987956 | etot = -15.8313429945143
+974000  ekin = 2.53787477442507 |  erot = 2.68950390909793 | epot = -20.9249780227203 | etot = -15.6975993391973
+975000  ekin = 3.3832404833891 |  erot = 2.33888514036507 | epot = -20.8975294326534 | etot = -15.1754038088992
+976000  ekin = 2.84644457799265 |  erot = 3.11578234174529 | epot = -20.8919958508098 | etot = -14.9297689310719
+977000  ekin = 2.71728271399263 |  erot = 2.50842582300821 | epot = -20.8689034899506 | etot = -15.6431949529497
+978000  ekin = 1.79447160570111 |  erot = 2.0736426807417 | epot = -20.8420102217514 | etot = -16.9738959353086
+979000  ekin = 1.87121723303036 |  erot = 2.21930404593537 | epot = -20.7748213462523 | etot = -16.6843000672865
+980000  ekin = 1.92329753072694 |  erot = 1.58075512357095 | epot = -20.7449893755876 | etot = -17.2409367212897
+981000  ekin = 1.54378956643562 |  erot = 2.05667260838343 | epot = -20.8055475552994 | etot = -17.2050853804803
+982000  ekin = 1.84106018589786 |  erot = 1.96434982363189 | epot = -20.9115392638984 | etot = -17.1061292543687
+983000  ekin = 2.72419781781661 |  erot = 1.79041192395563 | epot = -20.935370561762 | etot = -16.4207608199898
+984000  ekin = 3.62592878226169 |  erot = 2.63360520982709 | epot = -21.0391300854773 | etot = -14.7795960933885
+985000  ekin = 2.94852029277516 |  erot = 2.17123324675229 | epot = -21.210668025134 | etot = -16.0909144856065
+986000  ekin = 2.87308205004233 |  erot = 2.17802315487852 | epot = -21.3375937115616 | etot = -16.2864885066408
+987000  ekin = 3.37012638403781 |  erot = 2.51985184465596 | epot = -21.4043627880157 | etot = -15.514384559322
+988000  ekin = 3.46870329025365 |  erot = 3.24288958557111 | epot = -21.4574256625201 | etot = -14.7458327866953
+989000  ekin = 2.84167714920458 |  erot = 2.20794124486355 | epot = -21.6063889534189 | etot = -16.5567705593508
+990000  ekin = 2.79616762915596 |  erot = 1.83962543905575 | epot = -21.6049428673847 | etot = -16.969149799173
+991000  ekin = 3.12376374867622 |  erot = 3.19217780569165 | epot = -21.5124272449002 | etot = -15.1964856905324
+992000  ekin = 3.28266282243327 |  erot = 2.63435990952508 | epot = -21.3973672594977 | etot = -15.4803445275393
+993000  ekin = 3.03845590773447 |  erot = 2.22451011589011 | epot = -21.3214832241627 | etot = -16.0585172005382
+994000  ekin = 3.17417330085466 |  erot = 2.79358287085479 | epot = -21.2400043434466 | etot = -15.2722481717371
+995000  ekin = 3.20646780888655 |  erot = 1.72565517852613 | epot = -21.1372155372729 | etot = -16.2050925498602
+996000  ekin = 3.05109485375234 |  erot = 3.18000631651671 | epot = -21.0952864235923 | etot = -14.8641852533233
+997000  ekin = 2.95625677593347 |  erot = 3.15916554858247 | epot = -21.058148007987 | etot = -14.942725683471
+998000  ekin = 3.06605914614908 |  erot = 1.97682176881012 | epot = -20.9834240684974 | etot = -15.9405431535382
+999000  ekin = 2.08919327368179 |  erot = 2.76364485800616 | epot = -20.9705413117635 | etot = -16.1177031800756
+1000000  ekin = 2.11761701334905 |  erot = 2.1409630347026 | epot = -20.9096627221725 | etot = -16.6510826741208
+ 1000000  0.094116312   -1.3659956  0.059141691   -1.1745029 -3.0654283e-05 
+Loop time of 43.6978 on 1 procs for 1000000 steps with 16 atoms
+
+Performance: 19772.150 tau/day, 22884.433 timesteps/s
+98.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 32.769     | 32.769     | 32.769     |   0.0 | 74.99
+Bond    | 0.93071    | 0.93071    | 0.93071    |   0.0 |  2.13
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.19584    | 0.19584    | 0.19584    |   0.0 |  0.45
+Output  | 1e-05      | 1e-05      | 1e-05      |   0.0 |  0.00
+Modify  | 9.4507     | 9.4507     | 9.4507     |   0.0 | 21.63
+Other   |            | 0.3515     |            |       |  0.80
+
+Nlocal:    16 ave 16 max 16 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    116 ave 116 max 116 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 116
+Ave neighs/atom = 7.25
+Ave special neighs/atom = 3.75
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:43
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4
new file mode 100644
index 0000000000..8989bce5ef
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4
@@ -0,0 +1,1173 @@
+LAMMPS (18 Jun 2019)
+variable number	equal 2
+variable ofreq	equal 1000
+variable efreq	equal 1000
+variable T      equal 0.1
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex2
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  16 atoms
+  reading velocities ...
+  16 velocities
+  16 ellipsoids
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  13 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  4 = max # of 1-4 neighbors
+  6 = max # of special neighbors
+  special bonds CPU = 0.000162 secs
+  read_data CPU = 0.002971 secs
+
+set atom * mass 3.1575
+  16 settings made for mass
+
+group all type 1 4
+16 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk     seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/stk     seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/hbond   seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna2/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
+pair_coeff * * oxdna2/dh      ${T} 1.0 0.815
+pair_coeff * * oxdna2/dh      0.1 1.0 0.815
+
+# NVE ensemble
+#fix 1 all nve/dot
+fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
+fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10
+fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
+
+run 1000000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.6274
+  ghost atom cutoff = 2.6274
+  binsize = 1.3137, bins = 31 31 31
+  6 neighbor lists, perpetual/occasional/extra = 6 0 0
+  (1) pair oxdna2/excv, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+  (2) pair oxdna2/stk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna2/hbond, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna2/xstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna2/coaxstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (6) pair oxdna2/dh, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.959 | 8.142 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -1.5358787 0.0096742456   -1.5262045 1.0127369e-05 
+1000  ekin = 1.34554291364716 |  erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698
+2000  ekin = 2.15972469811184 |  erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481
+3000  ekin = 3.26433550542939 |  erot = 2.76107866472087 | epot = -24.2947953202752 | etot = -18.269381150125
+4000  ekin = 1.9203212531997 |  erot = 2.133394384253 | epot = -24.234098584123 | etot = -20.1803829466703
+5000  ekin = 1.35481075814721 |  erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963
+6000  ekin = 2.18974627635306 |  erot = 1.73271671162436 | epot = -24.1096616118305 | etot = -20.1871986238531
+7000  ekin = 2.65472853187395 |  erot = 1.73258720631297 | epot = -24.0561118130561 | etot = -19.6687960748691
+8000  ekin = 2.51192327964357 |  erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058
+9000  ekin = 2.24554900802464 |  erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658
+10000  ekin = 2.36227360512089 |  erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535
+11000  ekin = 2.03264234985168 |  erot = 1.68707706801736 | epot = -23.7396221351636 | etot = -20.0199027172945
+12000  ekin = 2.66329111303325 |  erot = 2.49804687909781 | epot = -23.7366995564469 | etot = -18.5753615643158
+13000  ekin = 1.89677055811531 |  erot = 2.34624821263612 | epot = -23.6591067615901 | etot = -19.4160879908387
+14000  ekin = 1.91279445145792 |  erot = 2.13129118502405 | epot = -23.6468743458148 | etot = -19.6027887093328
+15000  ekin = 2.41876331112169 |  erot = 2.07362128417238 | epot = -23.5767792498568 | etot = -19.0843946545628
+16000  ekin = 2.76615310647131 |  erot = 1.19495009524763 | epot = -23.4862363509196 | etot = -19.5251331492006
+17000  ekin = 2.45632569069911 |  erot = 2.37627186077148 | epot = -23.500787861849 | etot = -18.6681903103784
+18000  ekin = 2.18348858414473 |  erot = 2.46933014500077 | epot = -23.5223047738331 | etot = -18.8694860446876
+19000  ekin = 2.2074746303434 |  erot = 2.45349372324724 | epot = -23.4618353655003 | etot = -18.8008670119096
+20000  ekin = 2.06964129991908 |  erot = 1.80832666230414 | epot = -23.4930879797962 | etot = -19.615120017573
+21000  ekin = 2.26572194434983 |  erot = 2.76680470094409 | epot = -23.5023070260553 | etot = -18.4697803807614
+22000  ekin = 2.69295306575102 |  erot = 1.86984875574017 | epot = -23.4463493063166 | etot = -18.8835474848254
+23000  ekin = 1.99930153068661 |  erot = 2.27735339437466 | epot = -23.3493214662276 | etot = -19.0726665411663
+24000  ekin = 2.20679650752062 |  erot = 2.98147599881873 | epot = -23.273517698415 | etot = -18.0852451920757
+25000  ekin = 2.28085541692287 |  erot = 2.99165466281124 | epot = -23.2072100929465 | etot = -17.9347000132124
+26000  ekin = 1.9530124305314 |  erot = 2.81680126246586 | epot = -23.0636678500934 | etot = -18.2938541570962
+27000  ekin = 1.96948983508855 |  erot = 2.69266617300682 | epot = -22.9870601707012 | etot = -18.3249041626058
+28000  ekin = 2.02061868464074 |  erot = 2.37038530969117 | epot = -22.9383598315964 | etot = -18.5473558372645
+29000  ekin = 2.51387846128098 |  erot = 2.0265039132053 | epot = -22.888959880923 | etot = -18.3485775064367
+30000  ekin = 1.95889729807242 |  erot = 2.1170713545074 | epot = -22.7896312662562 | etot = -18.7136626136764
+31000  ekin = 1.81775203419098 |  erot = 2.326796842935 | epot = -22.7561124537192 | etot = -18.6115635765932
+32000  ekin = 1.87947265787065 |  erot = 2.0009346769358 | epot = -22.8533570528062 | etot = -18.9729497179997
+33000  ekin = 1.77435214491107 |  erot = 1.82826131933673 | epot = -22.8632647352802 | etot = -19.2606512710324
+34000  ekin = 2.27098719472917 |  erot = 3.11275511420439 | epot = -22.9527052663856 | etot = -17.5689629574521
+35000  ekin = 2.88921171289845 |  erot = 1.82538384737236 | epot = -23.0316569923336 | etot = -18.3170614320628
+36000  ekin = 2.40471013682393 |  erot = 2.59817148723643 | epot = -23.1277697887139 | etot = -18.1248881646536
+37000  ekin = 2.23499312928139 |  erot = 1.74662115184433 | epot = -23.1542126827759 | etot = -19.1725984016501
+38000  ekin = 2.13875747252781 |  erot = 3.07733571118648 | epot = -23.0916051545794 | etot = -17.8755119708651
+39000  ekin = 2.08901196654187 |  erot = 2.81975762995374 | epot = -23.0796147800379 | etot = -18.1708451835423
+40000  ekin = 2.95155149177527 |  erot = 2.19459039829335 | epot = -23.141500571363 | etot = -17.9953586812944
+41000  ekin = 2.49235596566196 |  erot = 3.45295839915509 | epot = -23.115526015811 | etot = -17.1702116509939
+42000  ekin = 2.58401591894786 |  erot = 3.0976076851145 | epot = -23.0181097727229 | etot = -17.3364861686605
+43000  ekin = 2.17593293893362 |  erot = 2.65403748718844 | epot = -22.8962504257564 | etot = -18.0662799996343
+44000  ekin = 2.34068034665607 |  erot = 3.294882771572 | epot = -22.8143844644656 | etot = -17.1788213462375
+45000  ekin = 1.87200112415306 |  erot = 3.49863859200052 | epot = -22.6989374637074 | etot = -17.3282977475538
+46000  ekin = 2.60943921333194 |  erot = 2.23170007842725 | epot = -22.5884035122493 | etot = -17.7472642204901
+47000  ekin = 1.89594756436345 |  erot = 3.4002587629387 | epot = -22.4938472923117 | etot = -17.1976409650096
+48000  ekin = 2.49339593279701 |  erot = 2.5104785556399 | epot = -22.5372062210456 | etot = -17.5333317326087
+49000  ekin = 3.2041407554348 |  erot = 2.17669016194865 | epot = -22.5688036423094 | etot = -17.1879727249259
+50000  ekin = 2.93024070185999 |  erot = 1.55416219951966 | epot = -22.6087903765995 | etot = -18.1243874752199
+51000  ekin = 2.8585759501124 |  erot = 2.69193261792584 | epot = -22.6228353253324 | etot = -17.0723267572942
+52000  ekin = 2.3079418078843 |  erot = 1.84260643306147 | epot = -22.6230480697441 | etot = -18.4724998287983
+53000  ekin = 3.1803685919024 |  erot = 1.67451273370508 | epot = -22.6834814309773 | etot = -17.8286001053698
+54000  ekin = 2.6151376953128 |  erot = 1.96091197875017 | epot = -22.7484551927013 | etot = -18.1724055186384
+55000  ekin = 3.1639577845443 |  erot = 2.86286196426802 | epot = -22.7917236196438 | etot = -16.7649038708315
+56000  ekin = 2.52994034294643 |  erot = 3.05544364249365 | epot = -22.7651844773103 | etot = -17.1798004918702
+57000  ekin = 2.40889871674401 |  erot = 3.4525690879514 | epot = -22.7113139496974 | etot = -16.849846145002
+58000  ekin = 1.9363727739706 |  erot = 2.52762778976703 | epot = -22.6468058892224 | etot = -18.1828053254848
+59000  ekin = 2.55505415922972 |  erot = 3.52385701835933 | epot = -22.6037443858311 | etot = -16.5248332082421
+60000  ekin = 2.80945252332612 |  erot = 2.88606183204889 | epot = -22.5227874119079 | etot = -16.8272730565329
+61000  ekin = 2.69750183117722 |  erot = 2.55373633146433 | epot = -22.4306469225965 | etot = -17.1794087599549
+62000  ekin = 2.74494354639602 |  erot = 2.23074517653766 | epot = -22.3675792436719 | etot = -17.3918905207383
+63000  ekin = 2.66335513293138 |  erot = 2.46159865380861 | epot = -22.3527707145482 | etot = -17.2278169278082
+64000  ekin = 2.12832019835147 |  erot = 2.78772793164811 | epot = -22.3048690294469 | etot = -17.3888208994473
+65000  ekin = 1.88429801911228 |  erot = 2.70719871478483 | epot = -22.3342736701749 | etot = -17.7427769362778
+66000  ekin = 2.77106091929282 |  erot = 1.94126620531915 | epot = -22.338257942783 | etot = -17.625930818171
+67000  ekin = 2.53561386235746 |  erot = 2.45901054739082 | epot = -22.3780784743028 | etot = -17.3834540645545
+68000  ekin = 2.9678648663671 |  erot = 1.95502711706149 | epot = -22.4420512915713 | etot = -17.5191593081427
+69000  ekin = 2.61501630036274 |  erot = 2.2429513448561 | epot = -22.3607835407198 | etot = -17.502815895501
+70000  ekin = 2.41492598760663 |  erot = 2.80885610657203 | epot = -22.2905725083407 | etot = -17.066790414162
+71000  ekin = 2.65062529541957 |  erot = 2.88868401392431 | epot = -22.2951070257787 | etot = -16.7557977164349
+72000  ekin = 2.93273744051009 |  erot = 2.82552508252073 | epot = -22.4016757930526 | etot = -16.6434132700218
+73000  ekin = 2.18922665452238 |  erot = 3.03559183860538 | epot = -22.4509770394845 | etot = -17.2261585463568
+74000  ekin = 2.16074843540078 |  erot = 2.83668185121384 | epot = -22.4374624006144 | etot = -17.4400321139998
+75000  ekin = 1.52329638473031 |  erot = 1.91520672578907 | epot = -22.5623153080324 | etot = -19.123812197513
+76000  ekin = 1.89250964827726 |  erot = 2.83358650938892 | epot = -22.6698326202442 | etot = -17.943736462578
+77000  ekin = 2.82066630152179 |  erot = 3.19779433197964 | epot = -22.7402096770599 | etot = -16.7217490435584
+78000  ekin = 2.42603824235662 |  erot = 2.82319136688957 | epot = -22.7334053911689 | etot = -17.4841757819227
+79000  ekin = 2.1571494738421 |  erot = 1.67722302323495 | epot = -22.7616861631187 | etot = -18.9273136660417
+80000  ekin = 2.3760789053548 |  erot = 2.58372913427157 | epot = -22.6889139769023 | etot = -17.729105937276
+81000  ekin = 2.73468961033338 |  erot = 1.92748741387075 | epot = -22.6388260929897 | etot = -17.9766490687856
+82000  ekin = 1.90565370838817 |  erot = 1.71715050303634 | epot = -22.5547415381056 | etot = -18.9319373266811
+83000  ekin = 1.63698443616271 |  erot = 1.88092293220519 | epot = -22.4792739412377 | etot = -18.9613665728698
+84000  ekin = 1.65571812906993 |  erot = 2.10290321918187 | epot = -22.4031972735297 | etot = -18.6445759252779
+85000  ekin = 2.40863681830855 |  erot = 2.04741059095057 | epot = -22.321221903585 | etot = -17.8651744943259
+86000  ekin = 2.50560893716733 |  erot = 1.80624308622105 | epot = -22.3789065133115 | etot = -18.0670544899231
+87000  ekin = 2.13576456371582 |  erot = 1.97115993651017 | epot = -22.4335511413526 | etot = -18.3266266411266
+88000  ekin = 1.74897318407528 |  erot = 2.37233945814529 | epot = -22.4142028246849 | etot = -18.2928901824643
+89000  ekin = 1.85559683216276 |  erot = 3.29559734355419 | epot = -22.4519626048678 | etot = -17.3007684291509
+90000  ekin = 2.22181579992018 |  erot = 2.33948779846394 | epot = -22.5289826258985 | etot = -17.9676790275144
+91000  ekin = 2.40596540834273 |  erot = 3.11545124680293 | epot = -22.4975752624166 | etot = -16.9761586072709
+92000  ekin = 2.6773157744569 |  erot = 3.00279439655287 | epot = -22.4834827179575 | etot = -16.8033725469477
+93000  ekin = 3.0427813598525 |  erot = 3.03722776158512 | epot = -22.4121259471479 | etot = -16.3321168257103
+94000  ekin = 3.20507830840023 |  erot = 1.86440047317737 | epot = -22.5079833350679 | etot = -17.4385045534903
+95000  ekin = 3.4839955648833 |  erot = 2.87934575393031 | epot = -22.5675869456428 | etot = -16.2042456268292
+96000  ekin = 2.8873631080951 |  erot = 2.38554372248299 | epot = -22.5453635283434 | etot = -17.2724566977653
+97000  ekin = 1.92899149350272 |  erot = 2.09886479790579 | epot = -22.5208382020819 | etot = -18.4929819106733
+98000  ekin = 2.21420868967462 |  erot = 3.66528252896999 | epot = -22.4426781355708 | etot = -16.5631869169262
+99000  ekin = 1.98238051924192 |  erot = 2.77358159119584 | epot = -22.3579409961467 | etot = -17.6019788857089
+100000  ekin = 1.80278462349605 |  erot = 2.65457154995031 | epot = -22.2926900475079 | etot = -17.8353338740616
+101000  ekin = 2.14042196591663 |  erot = 2.38610603254675 | epot = -22.2789462117326 | etot = -17.7524182132692
+102000  ekin = 1.54923043145398 |  erot = 2.30485616158943 | epot = -22.27519637673 | etot = -18.4211097836866
+103000  ekin = 1.66618004359352 |  erot = 2.82192794888076 | epot = -22.3284746660305 | etot = -17.8403666735562
+104000  ekin = 1.8840390723585 |  erot = 3.37607054348826 | epot = -22.4068162519772 | etot = -17.1467066361304
+105000  ekin = 2.08970806137592 |  erot = 2.01278733908098 | epot = -22.450865561264 | etot = -18.3483701608071
+106000  ekin = 2.87186619049714 |  erot = 1.95029477179727 | epot = -22.46479383237 | etot = -17.6426328700756
+107000  ekin = 2.28516102595382 |  erot = 1.55115426482475 | epot = -22.420448971169 | etot = -18.5841336803904
+108000  ekin = 2.4440862469061 |  erot = 1.71323205815914 | epot = -22.4934628688132 | etot = -18.336144563748
+109000  ekin = 2.33376449416318 |  erot = 2.92962175925398 | epot = -22.4792154966925 | etot = -17.2158292432753
+110000  ekin = 2.7815613020599 |  erot = 2.36483486971455 | epot = -22.4384263756784 | etot = -17.2920302039039
+111000  ekin = 2.32472851347632 |  erot = 2.09554567134105 | epot = -22.3756448055424 | etot = -17.955370620725
+112000  ekin = 2.91126509700492 |  erot = 1.8278781240038 | epot = -22.2278235937356 | etot = -17.4886803727269
+113000  ekin = 2.82522334536064 |  erot = 1.67936756938672 | epot = -22.2030639545535 | etot = -17.6984730398062
+114000  ekin = 3.42964629994365 |  erot = 2.67287683722422 | epot = -22.3274259722919 | etot = -16.224902835124
+115000  ekin = 3.0542495603856 |  erot = 1.72370226125566 | epot = -22.3530732875163 | etot = -17.575121465875
+116000  ekin = 3.19934505541307 |  erot = 3.20304074939432 | epot = -22.4112422200445 | etot = -16.0088564152371
+117000  ekin = 3.03942349360439 |  erot = 2.40720645224432 | epot = -22.3646852618703 | etot = -16.9180553160216
+118000  ekin = 3.21704225120818 |  erot = 1.46425401673931 | epot = -22.2864155249032 | etot = -17.6051192569557
+119000  ekin = 2.33989996826882 |  erot = 3.07668030790319 | epot = -22.2283862990246 | etot = -16.8118060228526
+120000  ekin = 1.93772242476321 |  erot = 2.20130457047854 | epot = -22.1620199969907 | etot = -18.022993001749
+121000  ekin = 1.94013950333198 |  erot = 3.08987281123525 | epot = -22.1565667857742 | etot = -17.126554471207
+122000  ekin = 1.68663003450368 |  erot = 1.73461876453175 | epot = -22.2565715090021 | etot = -18.8353227099667
+123000  ekin = 1.72841976989173 |  erot = 2.32750063038672 | epot = -22.3665160016578 | etot = -18.3105956013793
+124000  ekin = 2.73468934475335 |  erot = 1.93313584543739 | epot = -22.378088078826 | etot = -17.7102628886353
+125000  ekin = 2.77507735763211 |  erot = 1.95244582221334 | epot = -22.3863676939847 | etot = -17.6588445141392
+126000  ekin = 2.04549959008918 |  erot = 1.485897173428 | epot = -22.4226219879524 | etot = -18.8912252244352
+127000  ekin = 1.86410777734907 |  erot = 1.58829497411524 | epot = -22.4027380289015 | etot = -18.9503352774372
+128000  ekin = 1.63329448006254 |  erot = 1.88032753965974 | epot = -22.3918784566533 | etot = -18.8782564369311
+129000  ekin = 2.51522192674941 |  erot = 2.38822614049102 | epot = -22.396225517968 | etot = -17.4927774507275
+130000  ekin = 1.61191166117177 |  erot = 2.81688343133435 | epot = -22.341565060394 | etot = -17.9127699678878
+131000  ekin = 2.29569747740708 |  erot = 2.2886876976091 | epot = -22.2184139794107 | etot = -17.6340288043945
+132000  ekin = 2.97393694467802 |  erot = 2.3613525440602 | epot = -22.1410658382525 | etot = -16.8057763495143
+133000  ekin = 2.01357676743257 |  erot = 2.125828419273 | epot = -22.1312019600638 | etot = -17.9917967733582
+134000  ekin = 1.56048037412857 |  erot = 2.84208065022547 | epot = -22.0682869067536 | etot = -17.6657258823995
+135000  ekin = 1.79811942319758 |  erot = 2.40075843487508 | epot = -22.0853555614258 | etot = -17.8864777033532
+136000  ekin = 1.63631696233012 |  erot = 2.13166656554854 | epot = -22.0879615470249 | etot = -18.3199780191463
+137000  ekin = 2.36040439516093 |  erot = 1.93785486632901 | epot = -22.1234845924018 | etot = -17.8252253309118
+138000  ekin = 2.94591421775872 |  erot = 1.58866111192914 | epot = -22.1783168558241 | etot = -17.6437415261363
+139000  ekin = 3.17560544591524 |  erot = 2.24933296614107 | epot = -22.2966418842012 | etot = -16.8717034721449
+140000  ekin = 2.24781162873235 |  erot = 3.05934139328612 | epot = -22.4681108223249 | etot = -17.1609578003064
+141000  ekin = 1.89078628042285 |  erot = 3.13246933186326 | epot = -22.730922227649 | etot = -17.7076666153629
+142000  ekin = 2.51033894675651 |  erot = 2.4942894309123 | epot = -22.8404165502847 | etot = -17.8357881726159
+143000  ekin = 2.40438807844298 |  erot = 2.71461817456284 | epot = -22.8207220890738 | etot = -17.7017158360679
+144000  ekin = 1.9307425487964 |  erot = 2.67760329085926 | epot = -22.6973757396236 | etot = -18.0890298999679
+145000  ekin = 1.82681171280412 |  erot = 1.73674169257736 | epot = -22.6628534675149 | etot = -19.0993000621335
+146000  ekin = 2.42423538163981 |  erot = 2.0908776294658 | epot = -22.6072904345337 | etot = -18.0921774234281
+147000  ekin = 1.44607209743073 |  erot = 1.8801263906251 | epot = -22.5001275476876 | etot = -19.1739290596318
+148000  ekin = 1.9349809420382 |  erot = 2.57774390934154 | epot = -22.4721664357448 | etot = -17.9594415843651
+149000  ekin = 2.02370265642699 |  erot = 3.3179576458013 | epot = -22.3745153112138 | etot = -17.0328550089855
+150000  ekin = 2.48124469844233 |  erot = 2.68185291250579 | epot = -22.1950329772129 | etot = -17.0319353662648
+151000  ekin = 2.76319440452884 |  erot = 1.87355938382631 | epot = -21.986630645846 | etot = -17.3498768574909
+152000  ekin = 2.77453107952051 |  erot = 1.77016628972892 | epot = -21.7977108098427 | etot = -17.2530134405933
+153000  ekin = 3.08827014622555 |  erot = 1.80976617511255 | epot = -21.6910123469878 | etot = -16.7929760256497
+154000  ekin = 2.32051051770812 |  erot = 2.18004857730092 | epot = -21.6406733490634 | etot = -17.1401142540543
+155000  ekin = 1.95766873014157 |  erot = 2.67064554154836 | epot = -21.7315745360126 | etot = -17.1032602643227
+156000  ekin = 2.69830438989808 |  erot = 2.24987636164771 | epot = -21.7962907570244 | etot = -16.8481100054786
+157000  ekin = 3.89340900899948 |  erot = 2.73733315325155 | epot = -21.8437967078712 | etot = -15.2130545456202
+158000  ekin = 2.84737207100033 |  erot = 2.70157958556583 | epot = -21.878244439129 | etot = -16.3292927825628
+159000  ekin = 3.1312088996125 |  erot = 2.65375527842548 | epot = -21.8350703791794 | etot = -16.0501062011414
+160000  ekin = 2.54316260055464 |  erot = 3.27950281054041 | epot = -21.8888467298127 | etot = -16.0661813187176
+161000  ekin = 2.49549109190181 |  erot = 2.45028506429479 | epot = -21.8585593359585 | etot = -16.9127831797619
+162000  ekin = 3.05200272259994 |  erot = 2.59164651185653 | epot = -21.8439750046483 | etot = -16.2003257701918
+163000  ekin = 3.30374280597553 |  erot = 2.24193960212662 | epot = -21.8717863279577 | etot = -16.3261039198555
+164000  ekin = 3.53081155329031 |  erot = 2.22419322011391 | epot = -21.8162094860939 | etot = -16.0612047126897
+165000  ekin = 2.48919804649027 |  erot = 2.59105984700639 | epot = -21.7395563276218 | etot = -16.6592984341251
+166000  ekin = 2.14880495285182 |  erot = 3.05770380831398 | epot = -21.6850566092694 | etot = -16.4785478481036
+167000  ekin = 2.78181890034675 |  erot = 2.90402826001928 | epot = -21.5971987360122 | etot = -15.9113515756462
+168000  ekin = 1.74726050172142 |  erot = 2.76898886506121 | epot = -21.490566893224 | etot = -16.9743175264414
+169000  ekin = 1.8134289785439 |  erot = 2.45780601602371 | epot = -21.4680710936728 | etot = -17.1968360991052
+170000  ekin = 1.69364478039988 |  erot = 2.87928997590297 | epot = -21.4668806356843 | etot = -16.8939458793814
+171000  ekin = 2.14879448642638 |  erot = 1.61442218455815 | epot = -21.3172106430715 | etot = -17.553993972087
+172000  ekin = 1.68431962963431 |  erot = 2.36087816720612 | epot = -21.1539793618528 | etot = -17.1087815650124
+173000  ekin = 2.05784071815669 |  erot = 2.17142592689102 | epot = -21.0926393885011 | etot = -16.8633727434534
+174000  ekin = 2.49611606122761 |  erot = 3.09665692560806 | epot = -20.9460348670979 | etot = -15.3532618802622
+175000  ekin = 2.61673440848865 |  erot = 2.88720331620426 | epot = -20.8525764091519 | etot = -15.348638684459
+176000  ekin = 2.16190213742438 |  erot = 2.672518464664 | epot = -20.8442274508468 | etot = -16.0098068487584
+177000  ekin = 2.83236394902013 |  erot = 2.81489135382763 | epot = -20.925759607446 | etot = -15.2785043045983
+178000  ekin = 3.17804494293424 |  erot = 1.88346790512585 | epot = -21.0677853312893 | etot = -16.0062724832292
+179000  ekin = 2.33267448424065 |  erot = 2.85731052069525 | epot = -21.1181390109479 | etot = -15.928154006012
+180000  ekin = 2.39061531304011 |  erot = 2.93791308776 | epot = -21.1146449531392 | etot = -15.786116552339
+181000  ekin = 2.79990361156737 |  erot = 3.28891520287386 | epot = -21.0834365456108 | etot = -14.9946177311695
+182000  ekin = 3.02616507870526 |  erot = 2.3341432703009 | epot = -21.0600545808659 | etot = -15.6997462318597
+183000  ekin = 2.45290144562467 |  erot = 2.21141617846262 | epot = -20.911866387917 | etot = -16.2475487638297
+184000  ekin = 2.56560515060991 |  erot = 2.7739810551646 | epot = -20.6989716212004 | etot = -15.3593854154259
+185000  ekin = 2.17586139274635 |  erot = 1.95913868179524 | epot = -20.5985322435751 | etot = -16.4635321690335
+186000  ekin = 2.07303044902321 |  erot = 3.15122816264525 | epot = -20.4965070011281 | etot = -15.2722483894597
+187000  ekin = 2.44319481307615 |  erot = 1.92784212082443 | epot = -20.5124982035642 | etot = -16.1414612696636
+188000  ekin = 2.28870879542405 |  erot = 2.8871121346017 | epot = -20.6323506293031 | etot = -15.4565296992773
+189000  ekin = 1.68047280237829 |  erot = 3.05535775765803 | epot = -20.6378101864803 | etot = -15.901979626444
+190000  ekin = 1.97184665786397 |  erot = 2.95271452778009 | epot = -20.6376534135265 | etot = -15.7130922278825
+191000  ekin = 2.30626539196432 |  erot = 2.64854814117512 | epot = -20.6037323569656 | etot = -15.6489188238262
+192000  ekin = 3.54976671698926 |  erot = 2.91090725702116 | epot = -20.5525508832509 | etot = -14.0918769092405
+193000  ekin = 2.63938438600422 |  erot = 3.14409581682352 | epot = -20.5892132844066 | etot = -14.8057330815789
+194000  ekin = 2.67903757365037 |  erot = 2.30768318132376 | epot = -20.4753987179501 | etot = -15.488677962976
+195000  ekin = 1.89257615363314 |  erot = 2.64508051866103 | epot = -20.4197880125065 | etot = -15.8821313402123
+196000  ekin = 2.29151017050607 |  erot = 2.32636787964875 | epot = -20.4440761857987 | etot = -15.8261981356438
+197000  ekin = 2.48344018982905 |  erot = 2.5654400941963 | epot = -20.516126938087 | etot = -15.4672466540616
+198000  ekin = 2.01386156849612 |  erot = 1.52779840514975 | epot = -20.537160292649 | etot = -16.9955003190031
+199000  ekin = 1.50729232131931 |  erot = 2.19878124720506 | epot = -20.5584754599868 | etot = -16.8524018914625
+200000  ekin = 1.64236235330806 |  erot = 2.46736341802316 | epot = -20.5387924113648 | etot = -16.4290666400336
+201000  ekin = 2.627066472214 |  erot = 2.61321940355396 | epot = -20.6089911163939 | etot = -15.3687052406259
+202000  ekin = 2.3129503751722 |  erot = 2.54874856259559 | epot = -20.6732219111123 | etot = -15.8115229733445
+203000  ekin = 1.63961009223968 |  erot = 2.10835750593015 | epot = -20.7002051999767 | etot = -16.9522376018069
+204000  ekin = 2.0558049009161 |  erot = 1.9161072834091 | epot = -20.8154459612946 | etot = -16.8435337769694
+205000  ekin = 3.04603860094189 |  erot = 3.24233043438682 | epot = -20.9297600758299 | etot = -14.6413910405012
+206000  ekin = 2.56775422508359 |  erot = 2.20992928465512 | epot = -21.0192669133083 | etot = -16.2415834035696
+207000  ekin = 3.46597997409567 |  erot = 2.48427015330086 | epot = -21.151399026488 | etot = -15.2011488990915
+208000  ekin = 2.51159742060494 |  erot = 2.22948191756652 | epot = -21.2942477400986 | etot = -16.5531684019271
+209000  ekin = 3.78908644724162 |  erot = 2.17660742759513 | epot = -21.4499700336111 | etot = -15.4842761587743
+210000  ekin = 3.03133642129733 |  erot = 2.21595982730352 | epot = -21.5648709610245 | etot = -16.3175747124237
+211000  ekin = 1.63075564056512 |  erot = 2.12650387194819 | epot = -21.6099552204253 | etot = -17.852695707912
+212000  ekin = 2.67694215598975 |  erot = 2.47186432110288 | epot = -21.8481434074352 | etot = -16.6993369303425
+213000  ekin = 2.70688282449408 |  erot = 1.96666534072978 | epot = -22.1170796448084 | etot = -17.4435314795845
+214000  ekin = 2.88993887341392 |  erot = 3.16392577542175 | epot = -22.1689844550676 | etot = -16.1151198062319
+215000  ekin = 2.59587305508913 |  erot = 1.84775314628517 | epot = -22.0799472955547 | etot = -17.6363210941804
+216000  ekin = 2.59710486720184 |  erot = 2.79170232594871 | epot = -22.123050002636 | etot = -16.7342428094855
+217000  ekin = 2.50043297628753 |  erot = 1.89569946865143 | epot = -22.2232445790842 | etot = -17.8271121341452
+218000  ekin = 2.42608117861514 |  erot = 2.42380011003409 | epot = -22.2442965405807 | etot = -17.3944152519314
+219000  ekin = 2.31038806457503 |  erot = 2.64910389607574 | epot = -22.2862511100887 | etot = -17.3267591494379
+220000  ekin = 1.69989575631519 |  erot = 2.34717348369245 | epot = -22.2936253261379 | etot = -18.2465560861303
+221000  ekin = 2.0597604328414 |  erot = 2.4617257870959 | epot = -22.2693428350923 | etot = -17.747856615155
+222000  ekin = 1.56778478035701 |  erot = 2.12765432596982 | epot = -22.1639011265163 | etot = -18.4684620201895
+223000  ekin = 1.84761048251748 |  erot = 1.88006246465219 | epot = -22.0932628941083 | etot = -18.3655899469387
+224000  ekin = 2.59436846043989 |  erot = 2.94714248251079 | epot = -22.1101977210218 | etot = -16.5686867780711
+225000  ekin = 3.30446830369106 |  erot = 2.86069163428051 | epot = -22.1130335717329 | etot = -15.9478736337614
+226000  ekin = 3.03148439961004 |  erot = 2.0857715841185 | epot = -22.1515480756285 | etot = -17.0342920918999
+227000  ekin = 2.52473737037052 |  erot = 3.1515233037479 | epot = -22.2272979755786 | etot = -16.5510373014602
+228000  ekin = 2.32773029487822 |  erot = 2.67887550863523 | epot = -22.3289846157579 | etot = -17.3223788122445
+229000  ekin = 2.908632187774 |  erot = 2.89972099244786 | epot = -22.4590990625921 | etot = -16.6507458823703
+230000  ekin = 2.30901008738396 |  erot = 3.48892218468534 | epot = -22.5811133380347 | etot = -16.7831810659654
+231000  ekin = 2.09445974553368 |  erot = 3.10137653837903 | epot = -22.6273628788262 | etot = -17.4315265949135
+232000  ekin = 2.11347252785341 |  erot = 1.99214840222577 | epot = -22.6148559367411 | etot = -18.5092350066619
+233000  ekin = 2.31469131808302 |  erot = 2.82702779723524 | epot = -22.573468078272 | etot = -17.4317489629538
+234000  ekin = 2.08691986790862 |  erot = 2.09006771152617 | epot = -22.5768924885421 | etot = -18.3999049091073
+235000  ekin = 2.43602788311011 |  erot = 2.79756094595935 | epot = -22.5841308018507 | etot = -17.3505419727812
+236000  ekin = 2.93232983655883 |  erot = 3.05945149934941 | epot = -22.5011281720659 | etot = -16.5093468361576
+237000  ekin = 3.2236915032749 |  erot = 3.26810349425041 | epot = -22.3869936414794 | etot = -15.8951986439541
+238000  ekin = 2.4674995923353 |  erot = 2.31630563795609 | epot = -22.3210409459325 | etot = -17.5372357156411
+239000  ekin = 2.10887317283391 |  erot = 2.47562990634415 | epot = -22.3008221039947 | etot = -17.7163190248166
+240000  ekin = 1.76092230208337 |  erot = 2.62077674301801 | epot = -22.2503883436816 | etot = -17.8686892985802
+241000  ekin = 1.93966929781469 |  erot = 1.41063904300121 | epot = -22.2367099354244 | etot = -18.8864015946085
+242000  ekin = 3.03220831764684 |  erot = 2.02809667614523 | epot = -22.2529237351145 | etot = -17.1926187413224
+243000  ekin = 2.84396619393303 |  erot = 1.7910064306681 | epot = -22.2768680265869 | etot = -17.6418954019858
+244000  ekin = 1.94630661585721 |  erot = 2.3722540427007 | epot = -22.2272698315535 | etot = -17.9087091729956
+245000  ekin = 2.21268964174709 |  erot = 2.75899365563147 | epot = -22.1926413343766 | etot = -17.2209580369981
+246000  ekin = 2.07547606015104 |  erot = 2.22089229769683 | epot = -22.119471822751 | etot = -17.8231034649032
+247000  ekin = 1.58341517009487 |  erot = 3.06778333448391 | epot = -22.0033087190277 | etot = -17.3521102144489
+248000  ekin = 2.1365138975527 |  erot = 3.53502738921423 | epot = -21.8495423719646 | etot = -16.1780010851977
+249000  ekin = 2.17149547481658 |  erot = 3.29316066315612 | epot = -21.813933670884 | etot = -16.3492775329113
+250000  ekin = 2.39365756609179 |  erot = 2.39580124119371 | epot = -21.767733544404 | etot = -16.9782747371185
+251000  ekin = 1.2828204065042 |  erot = 2.24293125468609 | epot = -21.7209613352709 | etot = -18.1952096740806
+252000  ekin = 1.76792385357404 |  erot = 2.13774913157991 | epot = -21.715743646839 | etot = -17.8100706616851
+253000  ekin = 2.15844787240193 |  erot = 2.59910839140098 | epot = -21.6939194867273 | etot = -16.9363632229244
+254000  ekin = 2.46988601582316 |  erot = 1.99393049965303 | epot = -21.6738244724958 | etot = -17.2100079570196
+255000  ekin = 2.31014544453096 |  erot = 2.03140480982291 | epot = -21.6888108217887 | etot = -17.3472605674348
+256000  ekin = 2.90570988017011 |  erot = 2.61779108741197 | epot = -21.6304219101588 | etot = -16.1069209425767
+257000  ekin = 2.87227426842454 |  erot = 2.08598550349753 | epot = -21.5998306482426 | etot = -16.6415708763206
+258000  ekin = 2.06365418401471 |  erot = 2.33103720962373 | epot = -21.5019981919811 | etot = -17.1073067983427
+259000  ekin = 2.23106413601668 |  erot = 2.88992031738565 | epot = -21.4929751490585 | etot = -16.3719906956562
+260000  ekin = 2.49064109684832 |  erot = 2.38083177290805 | epot = -21.4659963710747 | etot = -16.5945235013183
+261000  ekin = 2.09140199827797 |  erot = 2.40209752473156 | epot = -21.4076397934529 | etot = -16.9141402704433
+262000  ekin = 2.36091906713393 |  erot = 2.66652490187927 | epot = -21.359937125592 | etot = -16.3324931565788
+263000  ekin = 2.2112169796158 |  erot = 2.73059503173094 | epot = -21.4187723839513 | etot = -16.4769603726046
+264000  ekin = 2.28961718487933 |  erot = 2.75455515229635 | epot = -21.370776058554 | etot = -16.3266037213783
+265000  ekin = 1.71596203334806 |  erot = 1.76104932073225 | epot = -21.2034176623527 | etot = -17.7264063082724
+266000  ekin = 2.51424635704546 |  erot = 2.09488481391075 | epot = -21.0818656942669 | etot = -16.4727345233107
+267000  ekin = 2.81393895925601 |  erot = 2.14232705328249 | epot = -21.1259701200622 | etot = -16.1697041075237
+268000  ekin = 3.10191854871686 |  erot = 2.80451383793942 | epot = -21.0933882633302 | etot = -15.1869558766739
+269000  ekin = 3.52550118014125 |  erot = 2.35973600910593 | epot = -21.0585255577117 | etot = -15.1732883684645
+270000  ekin = 3.50731584216641 |  erot = 1.86855463358785 | epot = -21.093710946541 | etot = -15.7178404707867
+271000  ekin = 3.5675331453682 |  erot = 2.0823459971557 | epot = -21.1717850302959 | etot = -15.521905887772
+272000  ekin = 2.43382567191708 |  erot = 3.09591378837425 | epot = -21.2584464912718 | etot = -15.7287070309805
+273000  ekin = 2.38177594135517 |  erot = 3.14028416008422 | epot = -21.3418702267283 | etot = -15.8198101252889
+274000  ekin = 2.46408091312732 |  erot = 2.01407385193325 | epot = -21.3513679347441 | etot = -16.8732131696836
+275000  ekin = 2.45653813926169 |  erot = 3.06780010281641 | epot = -21.3769507768006 | etot = -15.8526125347225
+276000  ekin = 2.79508720985829 |  erot = 2.87011619931109 | epot = -21.3368600634473 | etot = -15.671656654278
+277000  ekin = 2.21394865880382 |  erot = 2.19504097967885 | epot = -21.2606836087454 | etot = -16.8516939702627
+278000  ekin = 2.75723780567064 |  erot = 3.25107227641375 | epot = -21.1755556732391 | etot = -15.1672455911547
+279000  ekin = 2.50738352588257 |  erot = 1.80312795092014 | epot = -21.119949297869 | etot = -16.8094378210662
+280000  ekin = 2.35419479075042 |  erot = 1.7566104351529 | epot = -21.0612865360217 | etot = -16.9504813101184
+281000  ekin = 2.54091624756361 |  erot = 2.29354970120309 | epot = -21.0950091005497 | etot = -16.260543151783
+282000  ekin = 2.99712896075656 |  erot = 2.42094408338315 | epot = -21.2220089565004 | etot = -15.8039359123607
+283000  ekin = 2.56696810638689 |  erot = 2.10068113035835 | epot = -21.403161576838 | etot = -16.7355123400928
+284000  ekin = 2.50149529685552 |  erot = 3.12894850572552 | epot = -21.5256946024495 | etot = -15.8952507998684
+285000  ekin = 2.42104861452631 |  erot = 1.7773884250687 | epot = -21.6343236201921 | etot = -17.4358865805971
+286000  ekin = 1.95703367775988 |  erot = 2.02947038358402 | epot = -21.6777606373854 | etot = -17.6912565760415
+287000  ekin = 2.563069553437 |  erot = 2.57822888294094 | epot = -21.7096788412169 | etot = -16.568380404839
+288000  ekin = 2.18408141161779 |  erot = 1.69724000161796 | epot = -21.6059228036045 | etot = -17.7246013903687
+289000  ekin = 2.32975723406079 |  erot = 1.67288237726622 | epot = -21.4690249265465 | etot = -17.4663853152195
+290000  ekin = 2.22773933829104 |  erot = 2.00568808096403 | epot = -21.3936416309443 | etot = -17.1602142116892
+291000  ekin = 1.46140048209222 |  erot = 2.68187349132486 | epot = -21.320309661152 | etot = -17.177035687735
+292000  ekin = 2.07752653885401 |  erot = 2.42042811850752 | epot = -21.2225710152689 | etot = -16.7246163579074
+293000  ekin = 2.14598735312316 |  erot = 1.87232699516306 | epot = -21.1503112105659 | etot = -17.1319968622797
+294000  ekin = 2.15249843510191 |  erot = 2.17548638187737 | epot = -21.1209057143321 | etot = -16.7929208973528
+295000  ekin = 2.13417246804068 |  erot = 2.31578295657371 | epot = -21.023273761855 | etot = -16.5733183372406
+296000  ekin = 1.52381700282724 |  erot = 2.92433462308731 | epot = -21.0839283123442 | etot = -16.6357766864297
+297000  ekin = 2.45165869902145 |  erot = 2.17953392904489 | epot = -21.0491333291916 | etot = -16.4179407011252
+298000  ekin = 1.77920935759369 |  erot = 2.01251348063453 | epot = -21.0971977522748 | etot = -17.3054749140465
+299000  ekin = 1.87538650376616 |  erot = 1.65135039658661 | epot = -21.119277949862 | etot = -17.5925410495092
+300000  ekin = 2.3167056751994 |  erot = 1.510902648654 | epot = -21.178913099451 | etot = -17.3513047755976
+301000  ekin = 2.00567209290794 |  erot = 2.01270349508404 | epot = -21.2857234594098 | etot = -17.2673478714178
+302000  ekin = 1.78598592595272 |  erot = 2.2354055492879 | epot = -21.3905601140029 | etot = -17.3691686387622
+303000  ekin = 2.73278841880507 |  erot = 1.64856089415774 | epot = -21.3608973804115 | etot = -16.9795480674487
+304000  ekin = 2.5809493598196 |  erot = 2.00558555026353 | epot = -21.400198286629 | etot = -16.8136633765459
+305000  ekin = 2.43647384348742 |  erot = 2.28275438290435 | epot = -21.3863075230184 | etot = -16.6670792966266
+306000  ekin = 2.14332823539982 |  erot = 2.4338461634411 | epot = -21.3233075109442 | etot = -16.7461331121032
+307000  ekin = 3.21424191196812 |  erot = 3.27591538479569 | epot = -21.289790084126 | etot = -14.7996327873622
+308000  ekin = 3.45838026839176 |  erot = 2.68116130354006 | epot = -21.3419403426811 | etot = -15.2023987707493
+309000  ekin = 2.38041738433959 |  erot = 2.92081370932153 | epot = -21.4463399141034 | etot = -16.1451088204423
+310000  ekin = 2.50977269558789 |  erot = 2.34824464102402 | epot = -21.4648074532888 | etot = -16.6067901166769
+311000  ekin = 2.57488628819259 |  erot = 2.293754673538 | epot = -21.5151382155269 | etot = -16.6464972537963
+312000  ekin = 2.09623150906876 |  erot = 2.93795890592974 | epot = -21.6260240426366 | etot = -16.5918336276381
+313000  ekin = 1.8184499729194 |  erot = 2.28463898505893 | epot = -21.6999003790643 | etot = -17.5968114210859
+314000  ekin = 2.3228324174232 |  erot = 2.19580475273396 | epot = -21.6870491287185 | etot = -17.1684119585613
+315000  ekin = 1.84546653836013 |  erot = 2.13886071139629 | epot = -21.7312132691438 | etot = -17.7468860193873
+316000  ekin = 2.1657114199577 |  erot = 3.03124199276298 | epot = -21.7430929234306 | etot = -16.5461395107099
+317000  ekin = 2.42793755919909 |  erot = 3.57187833839244 | epot = -21.8303487369249 | etot = -15.8305328393334
+318000  ekin = 2.31418145055206 |  erot = 3.02858542885927 | epot = -21.9347898317926 | etot = -16.5920229523813
+319000  ekin = 2.35032973997068 |  erot = 3.16078759112674 | epot = -22.0387665246751 | etot = -16.5276491935776
+320000  ekin = 1.78202525445684 |  erot = 2.83297321443624 | epot = -22.1187616541783 | etot = -17.5037631852852
+321000  ekin = 2.87441941784728 |  erot = 2.26223197636944 | epot = -22.1065455913123 | etot = -16.9698941970956
+322000  ekin = 2.79013397204362 |  erot = 2.68769432639935 | epot = -22.1121405540937 | etot = -16.6343122556507
+323000  ekin = 2.070121980457 |  erot = 2.31830584817612 | epot = -22.1539458855415 | etot = -17.7655180569083
+324000  ekin = 2.58383941134683 |  erot = 2.58296807603305 | epot = -22.1539753505051 | etot = -16.9871678631253
+325000  ekin = 3.43451304817783 |  erot = 2.45405386180802 | epot = -21.938960387404 | etot = -16.0503934774181
+326000  ekin = 3.49680929786584 |  erot = 2.85196633398113 | epot = -21.8204400999953 | etot = -15.4716644681484
+327000  ekin = 2.68799300805475 |  erot = 2.21805195956654 | epot = -21.7892073548558 | etot = -16.8831623872345
+328000  ekin = 1.81477491971657 |  erot = 2.35891534842888 | epot = -21.7275637950057 | etot = -17.5538735268602
+329000  ekin = 2.19319322627006 |  erot = 2.40717958919081 | epot = -21.6826095784948 | etot = -17.0822367630339
+330000  ekin = 1.87131927244382 |  erot = 2.03694340108429 | epot = -21.5934239674847 | etot = -17.6851612939566
+331000  ekin = 2.37197683084608 |  erot = 1.80087022346348 | epot = -21.5641185835514 | etot = -17.3912715292419
+332000  ekin = 1.69601394569048 |  erot = 2.54947032294377 | epot = -21.5986464339748 | etot = -17.3531621653406
+333000  ekin = 1.59867443991714 |  erot = 2.14911483871162 | epot = -21.7162173059518 | etot = -17.9684280273231
+334000  ekin = 2.25811733625553 |  erot = 2.62323988136568 | epot = -21.7749416190679 | etot = -16.8935844014467
+335000  ekin = 2.93433632601273 |  erot = 3.10350297573268 | epot = -21.7966831809595 | etot = -15.7588438792141
+336000  ekin = 2.76337640462581 |  erot = 2.54930710489019 | epot = -21.7180312833467 | etot = -16.4053477738307
+337000  ekin = 3.19235531401951 |  erot = 3.87146146874103 | epot = -21.8022396262892 | etot = -14.7384228435286
+338000  ekin = 2.33305125173566 |  erot = 2.13094194678887 | epot = -21.8068682042896 | etot = -17.3428750057651
+339000  ekin = 1.71673308889604 |  erot = 2.30964121170968 | epot = -21.7941224580796 | etot = -17.7677481574739
+340000  ekin = 1.59424151294027 |  erot = 3.16324993863714 | epot = -21.7679173396748 | etot = -17.0104258880973
+341000  ekin = 1.69465464335694 |  erot = 3.18694861883744 | epot = -21.7067352043109 | etot = -16.8251319421165
+342000  ekin = 1.81243763026219 |  erot = 2.60448215582795 | epot = -21.5993126794634 | etot = -17.1823928933732
+343000  ekin = 3.08243814047349 |  erot = 2.9217466333323 | epot = -21.5855979229594 | etot = -15.5814131491536
+344000  ekin = 2.94964594107348 |  erot = 3.10231272046816 | epot = -21.5506154266351 | etot = -15.4986567650935
+345000  ekin = 2.34525111670595 |  erot = 2.88045261854212 | epot = -21.530734043011 | etot = -16.3050303077629
+346000  ekin = 2.03136740406842 |  erot = 3.44352096435563 | epot = -21.4703041890966 | etot = -15.9954158206726
+347000  ekin = 2.34515762081498 |  erot = 1.91414074840886 | epot = -21.3488386855954 | etot = -17.0895403163716
+348000  ekin = 2.76763212340836 |  erot = 2.78035348102326 | epot = -21.3102796687364 | etot = -15.7622940643048
+349000  ekin = 2.29342234253801 |  erot = 3.14526664575919 | epot = -21.3922932631024 | etot = -15.9536042748052
+350000  ekin = 2.17828641691343 |  erot = 2.38211689163937 | epot = -21.3570978647003 | etot = -16.7966945561475
+351000  ekin = 2.2787342054874 |  erot = 2.85568682453813 | epot = -21.3165609660186 | etot = -16.182139935993
+352000  ekin = 2.70894563927919 |  erot = 2.77656375044279 | epot = -21.3565059314145 | etot = -15.8709965416925
+353000  ekin = 1.74748047732915 |  erot = 2.14191122851256 | epot = -21.3195625770357 | etot = -17.430170871194
+354000  ekin = 2.30492780756568 |  erot = 2.37159952583724 | epot = -21.3742968901642 | etot = -16.6977695567612
+355000  ekin = 2.32493886573112 |  erot = 2.38411746089983 | epot = -21.339340741587 | etot = -16.6302844149561
+356000  ekin = 2.9749649543268 |  erot = 2.9916655517553 | epot = -21.2468948072712 | etot = -15.2802643011891
+357000  ekin = 1.79541671946026 |  erot = 2.13971792108731 | epot = -21.2216819829681 | etot = -17.2865473424205
+358000  ekin = 2.06637919290965 |  erot = 1.9076530715578 | epot = -21.2447441674953 | etot = -17.2707119030278
+359000  ekin = 2.02344077580052 |  erot = 2.11726163321539 | epot = -21.2183688961264 | etot = -17.0776664871105
+360000  ekin = 2.64012587839158 |  erot = 2.43776362828977 | epot = -21.1472477161847 | etot = -16.0693582095033
+361000  ekin = 2.41850555983882 |  erot = 2.39054736245265 | epot = -21.2133787743639 | etot = -16.4043258520724
+362000  ekin = 2.2486199222758 |  erot = 2.04489136793498 | epot = -21.2088914287919 | etot = -16.9153801385811
+363000  ekin = 3.21904252076974 |  erot = 1.79717950163013 | epot = -21.2620537293498 | etot = -16.24583170695
+364000  ekin = 2.9845697448498 |  erot = 2.18316673460243 | epot = -21.2883338312843 | etot = -16.120597351832
+365000  ekin = 2.49427392981412 |  erot = 2.31205455481896 | epot = -21.4001153296815 | etot = -16.5937868450484
+366000  ekin = 2.61706523565788 |  erot = 2.20229130507574 | epot = -21.4506718008962 | etot = -16.6313152601626
+367000  ekin = 2.24650816549397 |  erot = 1.87906237362998 | epot = -21.5207044850599 | etot = -17.3951339459359
+368000  ekin = 2.46672276241562 |  erot = 2.37638546053105 | epot = -21.5628581383216 | etot = -16.7197499153749
+369000  ekin = 2.03614635149851 |  erot = 2.85426887707092 | epot = -21.6803034764487 | etot = -16.7898882478793
+370000  ekin = 2.13410724028005 |  erot = 2.17304603842012 | epot = -21.7343761700058 | etot = -17.4272228913057
+371000  ekin = 2.21722409826115 |  erot = 2.11058746733929 | epot = -21.6422617131998 | etot = -17.3144501475994
+372000  ekin = 1.88083333566673 |  erot = 1.90617172826127 | epot = -21.6005499693118 | etot = -17.8135449053838
+373000  ekin = 1.98298204516521 |  erot = 1.78267682128409 | epot = -21.5708808628646 | etot = -17.8052219964153
+374000  ekin = 2.88981201933268 |  erot = 1.90326894499807 | epot = -21.4624711307906 | etot = -16.6693901664599
+375000  ekin = 2.31951869092549 |  erot = 1.92779670517485 | epot = -21.3521768069862 | etot = -17.1048614108859
+376000  ekin = 2.60113015271722 |  erot = 2.31181306588444 | epot = -21.34681055463 | etot = -16.4338673360283
+377000  ekin = 2.23867315344604 |  erot = 1.65923992926403 | epot = -21.2611852709131 | etot = -17.363272188203
+378000  ekin = 2.38125181613766 |  erot = 2.54002618279121 | epot = -21.2390275318703 | etot = -16.3177495329414
+379000  ekin = 2.06952281308678 |  erot = 2.11888196225292 | epot = -21.194025606577 | etot = -17.0056208312373
+380000  ekin = 2.59961269461524 |  erot = 2.3751200788503 | epot = -21.1885781090515 | etot = -16.2138453355859
+381000  ekin = 2.42019573552876 |  erot = 2.20667402504614 | epot = -21.1989968748535 | etot = -16.5721271142786
+382000  ekin = 2.04746564398744 |  erot = 3.34439482672214 | epot = -21.2903574441545 | etot = -15.8984969734449
+383000  ekin = 2.65699216362738 |  erot = 1.56546061375907 | epot = -21.3572338418187 | etot = -17.1347810644322
+384000  ekin = 2.43156675693926 |  erot = 2.00097327452753 | epot = -21.3434156392382 | etot = -16.9108756077714
+385000  ekin = 1.95152101616516 |  erot = 3.28345377140313 | epot = -21.4173973675698 | etot = -16.1824225800015
+386000  ekin = 2.10919215730741 |  erot = 2.90700736383436 | epot = -21.3963452767614 | etot = -16.3801457556197
+387000  ekin = 2.34448447096483 |  erot = 2.50155013212484 | epot = -21.3487258248084 | etot = -16.5026912217187
+388000  ekin = 2.71771591111729 |  erot = 2.76803950274557 | epot = -21.3515918112166 | etot = -15.8658363973537
+389000  ekin = 3.06825183100775 |  erot = 3.06148533146046 | epot = -21.4826430036711 | etot = -15.3529058412029
+390000  ekin = 2.56997560639923 |  erot = 2.05646161654304 | epot = -21.5623801506968 | etot = -16.9359429277546
+391000  ekin = 2.1110114400687 |  erot = 2.44612603817531 | epot = -21.6052888202632 | etot = -17.0481513420191
+392000  ekin = 2.58328475785099 |  erot = 2.75249392862464 | epot = -21.7336094646938 | etot = -16.3978307782182
+393000  ekin = 2.03977041996533 |  erot = 1.67448219405536 | epot = -21.8740604202474 | etot = -18.1598078062267
+394000  ekin = 2.1229408356241 |  erot = 2.43410977254954 | epot = -21.9094739378951 | etot = -17.3524233297214
+395000  ekin = 2.48696003315341 |  erot = 2.48225062557349 | epot = -21.8799685903484 | etot = -16.9107579316215
+396000  ekin = 3.18909661029635 |  erot = 1.62675064803775 | epot = -21.8520000277039 | etot = -17.0361527693698
+397000  ekin = 2.39161566907255 |  erot = 2.17052346752458 | epot = -21.7939512244376 | etot = -17.2318120878404
+398000  ekin = 2.29946433742664 |  erot = 2.18115834594542 | epot = -21.7285069861955 | etot = -17.2478843028235
+399000  ekin = 2.65449075133045 |  erot = 2.80318185995816 | epot = -21.6503181327212 | etot = -16.1926455214325
+400000  ekin = 1.800915604111 |  erot = 2.76596769548035 | epot = -21.6418619272709 | etot = -17.0749786276795
+401000  ekin = 2.35073130822393 |  erot = 3.1229922205774 | epot = -21.6675586342212 | etot = -16.1938351054199
+402000  ekin = 3.95550191914708 |  erot = 3.58855023837881 | epot = -21.5840051268208 | etot = -14.0399529692949
+403000  ekin = 3.59615502379622 |  erot = 3.44558176696768 | epot = -21.5781150073617 | etot = -14.5363782165978
+404000  ekin = 2.50360365952137 |  erot = 3.01285184176069 | epot = -21.6258060641303 | etot = -16.1093505628483
+405000  ekin = 2.77241560720113 |  erot = 3.10596549510783 | epot = -21.704678917892 | etot = -15.826297815583
+406000  ekin = 2.33934923007339 |  erot = 2.04671975867729 | epot = -21.819104286388 | etot = -17.4330352976373
+407000  ekin = 2.34277955096234 |  erot = 1.89301717692526 | epot = -21.8450916691373 | etot = -17.6092949412497
+408000  ekin = 1.91561948833426 |  erot = 2.19551604353608 | epot = -21.8744041835349 | etot = -17.7632686516646
+409000  ekin = 1.98819074442449 |  erot = 1.93870533007334 | epot = -21.921903026697 | etot = -17.9950069521992
+410000  ekin = 1.59047218684375 |  erot = 1.93259851333214 | epot = -21.969890787558 | etot = -18.4468200873821
+411000  ekin = 1.88305362601542 |  erot = 2.47249081001963 | epot = -22.0985208042931 | etot = -17.742976368258
+412000  ekin = 2.51301623282815 |  erot = 2.67550740966365 | epot = -22.2078537029906 | etot = -17.0193300604988
+413000  ekin = 2.81407439938451 |  erot = 3.21402559358062 | epot = -22.1310120840187 | etot = -16.1029120910536
+414000  ekin = 2.79247479268938 |  erot = 2.73425265524033 | epot = -22.0977113063587 | etot = -16.570983858429
+415000  ekin = 2.47916660937974 |  erot = 2.2538291443672 | epot = -22.1646477745644 | etot = -17.4316520208175
+416000  ekin = 3.33232223339091 |  erot = 1.56386062957 | epot = -22.1461937000839 | etot = -17.250010837123
+417000  ekin = 3.95877285814837 |  erot = 2.43917045295873 | epot = -22.0789469190762 | etot = -15.6810036079691
+418000  ekin = 2.77978041892218 |  erot = 2.67961998913593 | epot = -21.9429456651673 | etot = -16.4835452571092
+419000  ekin = 2.38024484823696 |  erot = 2.99229133054455 | epot = -21.8677152868896 | etot = -16.4951791081081
+420000  ekin = 1.80871194953159 |  erot = 1.84151089264678 | epot = -21.8596865313185 | etot = -18.2094636891401
+421000  ekin = 1.25971024821532 |  erot = 1.84154088985399 | epot = -21.8144945739243 | etot = -18.713243435855
+422000  ekin = 1.38801644153196 |  erot = 2.76287955544763 | epot = -21.9448046693442 | etot = -17.7939086723646
+423000  ekin = 1.61378102360038 |  erot = 3.08643589903684 | epot = -21.9876910184367 | etot = -17.2874740957995
+424000  ekin = 2.38187559636676 |  erot = 2.03497345340564 | epot = -22.0529622043822 | etot = -17.6361131546098
+425000  ekin = 2.30172600419957 |  erot = 2.56124787306544 | epot = -22.0909144547264 | etot = -17.2279405774613
+426000  ekin = 2.08135734353848 |  erot = 3.11029155110106 | epot = -22.0318884881515 | etot = -16.8402395935119
+427000  ekin = 2.14905284759742 |  erot = 2.44063059706749 | epot = -21.9221859408584 | etot = -17.3325024961935
+428000  ekin = 1.77884336055357 |  erot = 1.65616500997461 | epot = -21.9003025672496 | etot = -18.4652941967214
+429000  ekin = 1.64634843235491 |  erot = 2.54977814749917 | epot = -21.8505053104909 | etot = -17.6543787306368
+430000  ekin = 2.66566369380165 |  erot = 2.85826638798746 | epot = -21.8749831872768 | etot = -16.3510531054877
+431000  ekin = 2.77262842672213 |  erot = 1.57008239418362 | epot = -21.8682859290024 | etot = -17.5255751080967
+432000  ekin = 2.55459213758159 |  erot = 1.62943387255927 | epot = -21.8357562133881 | etot = -17.6517302032472
+433000  ekin = 1.99645419170627 |  erot = 2.46386731011038 | epot = -21.9426115259012 | etot = -17.4822900240846
+434000  ekin = 3.03855037499723 |  erot = 2.70114732868002 | epot = -22.0521183162706 | etot = -16.3124206125934
+435000  ekin = 3.56249359412514 |  erot = 1.3916907800745 | epot = -22.1907087359577 | etot = -17.236524361758
+436000  ekin = 2.9919519436941 |  erot = 2.00780906096746 | epot = -22.1944569501235 | etot = -17.194695945462
+437000  ekin = 3.22983002449305 |  erot = 1.78457838368284 | epot = -22.2079862630257 | etot = -17.1935778548498
+438000  ekin = 2.89357954274282 |  erot = 1.84712438388029 | epot = -22.1640149633625 | etot = -17.4233110367394
+439000  ekin = 2.43548109922482 |  erot = 2.69725667220989 | epot = -22.15552566419 | etot = -17.0227878927552
+440000  ekin = 2.2623759777343 |  erot = 3.0053291392984 | epot = -22.1911581748161 | etot = -16.9234530577834
+441000  ekin = 2.91169601545459 |  erot = 2.87109172357543 | epot = -22.3349024428918 | etot = -16.5521147038618
+442000  ekin = 2.09099397022228 |  erot = 1.73520313922453 | epot = -22.4051258365299 | etot = -18.5789287270831
+443000  ekin = 1.89190436364779 |  erot = 2.00338805773041 | epot = -22.4571595679749 | etot = -18.5618671465967
+444000  ekin = 2.07260612589383 |  erot = 2.15261859961606 | epot = -22.4762155543905 | etot = -18.2509908288806
+445000  ekin = 2.10794043544074 |  erot = 2.27849500108989 | epot = -22.5289113655649 | etot = -18.1424759290343
+446000  ekin = 2.43249129570082 |  erot = 2.85798785841701 | epot = -22.5578450371516 | etot = -17.2673658830337
+447000  ekin = 2.18427449291498 |  erot = 2.99487058702881 | epot = -22.633209665243 | etot = -17.4540645852992
+448000  ekin = 2.33125251154888 |  erot = 2.9537271150568 | epot = -22.6544934614541 | etot = -17.3695138348484
+449000  ekin = 2.34830834177129 |  erot = 2.93433423081578 | epot = -22.6524261630772 | etot = -17.3697835904901
+450000  ekin = 1.83059864091627 |  erot = 1.69583085832556 | epot = -22.5959718193007 | etot = -19.0695423200588
+451000  ekin = 1.97008420530444 |  erot = 1.93005789483906 | epot = -22.6042016377466 | etot = -18.7040595376031
+452000  ekin = 1.36031716300771 |  erot = 1.88416646481667 | epot = -22.5654500281941 | etot = -19.3209664003698
+453000  ekin = 2.08394677326601 |  erot = 2.55637003071468 | epot = -22.3996731437447 | etot = -17.759356339764
+454000  ekin = 1.46122132979162 |  erot = 2.1932504558799 | epot = -22.2559783518549 | etot = -18.6015065661834
+455000  ekin = 1.66159562683808 |  erot = 2.72214658377912 | epot = -22.1100881227337 | etot = -17.7263459121165
+456000  ekin = 2.35139002285135 |  erot = 1.99736695780608 | epot = -22.0265180206658 | etot = -17.6777610400084
+457000  ekin = 2.02337666353787 |  erot = 2.36288174917835 | epot = -21.9870419865869 | etot = -17.6007835738707
+458000  ekin = 1.74388716034853 |  erot = 2.25704341258625 | epot = -22.0124765184275 | etot = -18.0115459454927
+459000  ekin = 2.51302694941202 |  erot = 2.31610812350976 | epot = -22.0905335599533 | etot = -17.2613984870315
+460000  ekin = 2.20235980851235 |  erot = 2.00073208070752 | epot = -22.0624281815267 | etot = -17.8593362923069
+461000  ekin = 2.27697813860512 |  erot = 2.92153186175593 | epot = -22.0043780203814 | etot = -16.8058680200203
+462000  ekin = 2.61751250591993 |  erot = 1.79446367088042 | epot = -22.034566251344 | etot = -17.6225900745436
+463000  ekin = 2.59076396942114 |  erot = 3.29959067151568 | epot = -21.9680597931617 | etot = -16.0777051522249
+464000  ekin = 2.18897688760924 |  erot = 2.37342380725927 | epot = -21.9014176363544 | etot = -17.3390169414859
+465000  ekin = 2.55336811292171 |  erot = 3.60208553232432 | epot = -21.8218243406516 | etot = -15.6663706954055
+466000  ekin = 1.98087073364117 |  erot = 2.88377492118972 | epot = -21.8240279062597 | etot = -16.9593822514288
+467000  ekin = 1.63963444033068 |  erot = 2.61720118783829 | epot = -21.9072568806945 | etot = -17.6504212525255
+468000  ekin = 1.11353612829142 |  erot = 3.36362638075105 | epot = -21.9675488944805 | etot = -17.490386385438
+469000  ekin = 1.72228182007047 |  erot = 2.77659856111655 | epot = -21.9967286251288 | etot = -17.4978482439417
+470000  ekin = 1.86957223270987 |  erot = 2.88200736733016 | epot = -22.0532435258199 | etot = -17.3016639257798
+471000  ekin = 2.73889257490363 |  erot = 2.33805868565127 | epot = -22.1018048913227 | etot = -17.0248536307678
+472000  ekin = 2.69336835751318 |  erot = 2.14497398823592 | epot = -22.1783319655624 | etot = -17.3399896198133
+473000  ekin = 2.2834012228809 |  erot = 2.08779065134065 | epot = -22.2062566289287 | etot = -17.8350647547071
+474000  ekin = 2.23753393343421 |  erot = 2.18021358366907 | epot = -22.2186470965394 | etot = -17.8008995794361
+475000  ekin = 2.52144972759887 |  erot = 2.10742888877791 | epot = -22.2200376200674 | etot = -17.5911590036907
+476000  ekin = 2.21750839437398 |  erot = 1.76993465858266 | epot = -22.1228407781581 | etot = -18.1353977252014
+477000  ekin = 2.49639604606981 |  erot = 2.38997154938614 | epot = -22.0914213950017 | etot = -17.2050537995458
+478000  ekin = 1.92476411077776 |  erot = 2.05068061613981 | epot = -22.1165013146126 | etot = -18.141056587695
+479000  ekin = 2.27814065534966 |  erot = 3.09902158675158 | epot = -22.1039609371193 | etot = -16.726798695018
+480000  ekin = 1.67684718675217 |  erot = 2.75298455656157 | epot = -22.107572084908 | etot = -17.6777403415942
+481000  ekin = 1.82004035403442 |  erot = 2.94243611851488 | epot = -22.0570042571709 | etot = -17.2945277846216
+482000  ekin = 2.15620792762657 |  erot = 2.07225318674483 | epot = -22.0195504604851 | etot = -17.7910893461137
+483000  ekin = 1.49597937205778 |  erot = 1.99748154603235 | epot = -21.9846691787552 | etot = -18.4912082606651
+484000  ekin = 1.84801031899852 |  erot = 2.3383930614213 | epot = -22.057622803598 | etot = -17.8712194231781
+485000  ekin = 1.63994449952444 |  erot = 2.49474020960602 | epot = -22.0873319631203 | etot = -17.9526472539898
+486000  ekin = 1.86878710017944 |  erot = 2.15121977781065 | epot = -22.0738722433192 | etot = -18.0538653653291
+487000  ekin = 2.36575535267025 |  erot = 3.10125401276719 | epot = -22.1449283981519 | etot = -16.6779190327145
+488000  ekin = 2.28442246943194 |  erot = 3.25683393002513 | epot = -22.0988506325681 | etot = -16.557594233111
+489000  ekin = 2.42271484675 |  erot = 2.54542145912102 | epot = -22.0089541135478 | etot = -17.0408178076768
+490000  ekin = 2.15700463004959 |  erot = 3.54046810332719 | epot = -21.9046622319151 | etot = -16.2071894985383
+491000  ekin = 2.21877065503535 |  erot = 2.48745097433189 | epot = -21.7908019627883 | etot = -17.084580333421
+492000  ekin = 2.42517437413502 |  erot = 2.76311171529555 | epot = -21.7601749752715 | etot = -16.5718888858409
+493000  ekin = 1.78704503482097 |  erot = 2.27560531894265 | epot = -21.8193757259442 | etot = -17.7567253721806
+494000  ekin = 2.08676036701357 |  erot = 2.99995787427429 | epot = -21.8611051542237 | etot = -16.7743869129358
+495000  ekin = 2.13526814465422 |  erot = 2.49327519100043 | epot = -21.9512664264056 | etot = -17.322723090751
+496000  ekin = 2.04396376951351 |  erot = 2.616205394925 | epot = -21.9926597066748 | etot = -17.3324905422363
+497000  ekin = 2.5138400992253 |  erot = 1.7082513952147 | epot = -21.9316573881385 | etot = -17.7095658936985
+498000  ekin = 2.15599563393455 |  erot = 1.7954584756616 | epot = -21.8684844569259 | etot = -17.9170303473298
+499000  ekin = 3.01748439271979 |  erot = 1.75754764004202 | epot = -21.8933218662966 | etot = -17.1182898335348
+500000  ekin = 2.75260982901106 |  erot = 2.51842805388796 | epot = -21.8943946135574 | etot = -16.6233567306584
+501000  ekin = 2.67931288903133 |  erot = 3.01160406637169 | epot = -21.7750232065095 | etot = -16.0841062511065
+502000  ekin = 1.89360306182664 |  erot = 3.89791941021244 | epot = -21.6573468922303 | etot = -15.8658244201912
+503000  ekin = 1.79321931974651 |  erot = 2.94204976962205 | epot = -21.4684952360274 | etot = -16.7332261466588
+504000  ekin = 1.67757593959819 |  erot = 3.03667519772553 | epot = -21.3740498051044 | etot = -16.6597986677806
+505000  ekin = 2.71879314198246 |  erot = 2.13553052885653 | epot = -21.3748517524097 | etot = -16.5205280815707
+506000  ekin = 2.26416011641767 |  erot = 2.0398390357387 | epot = -21.3744734731022 | etot = -17.0704743209458
+507000  ekin = 3.1361217829786 |  erot = 2.43598082432092 | epot = -21.4637546760327 | etot = -15.8916520687332
+508000  ekin = 2.50986106907072 |  erot = 2.54739392181407 | epot = -21.6231060681634 | etot = -16.5658510772786
+509000  ekin = 2.11468804004737 |  erot = 2.82565642150503 | epot = -21.7737120459513 | etot = -16.8333675843989
+510000  ekin = 2.15001055304937 |  erot = 1.42727017491937 | epot = -21.8417870574445 | etot = -18.2645063294758
+511000  ekin = 2.52545394756595 |  erot = 2.75161712587392 | epot = -21.9086876613652 | etot = -16.6316165879253
+512000  ekin = 2.30866784309731 |  erot = 2.74554976662385 | epot = -21.9096028664776 | etot = -16.8553852567564
+513000  ekin = 2.48902345599678 |  erot = 2.14823762928075 | epot = -21.8729373600799 | etot = -17.2356762748023
+514000  ekin = 2.80071109914887 |  erot = 2.54489890263222 | epot = -22.0260959105663 | etot = -16.6804859087852
+515000  ekin = 2.54951114466539 |  erot = 1.81830545608794 | epot = -22.1182236024141 | etot = -17.7504070016608
+516000  ekin = 2.82429114749713 |  erot = 2.22223190254033 | epot = -22.2027443448738 | etot = -17.1562212948364
+517000  ekin = 2.0440652856654 |  erot = 2.05268379810237 | epot = -22.2270328001489 | etot = -18.1302837163811
+518000  ekin = 2.19098614618396 |  erot = 2.7523349010516 | epot = -22.2209877154936 | etot = -17.2776666682581
+519000  ekin = 2.24036502705842 |  erot = 2.22532553600967 | epot = -22.3180679614818 | etot = -17.8523773984137
+520000  ekin = 1.89058003919379 |  erot = 2.20041260684313 | epot = -22.4024099853452 | etot = -18.3114173393082
+521000  ekin = 2.59235690452872 |  erot = 1.87867658572832 | epot = -22.562076955749 | etot = -18.0910434654919
+522000  ekin = 3.47612340255834 |  erot = 1.7709131526267 | epot = -22.6560013672146 | etot = -17.4089648120295
+523000  ekin = 2.8697331156896 |  erot = 2.45931135481363 | epot = -22.7015468187877 | etot = -17.3725023482845
+524000  ekin = 2.43256318748704 |  erot = 2.35726786724124 | epot = -22.6382055947878 | etot = -17.8483745400596
+525000  ekin = 1.5862220801759 |  erot = 2.67712917770356 | epot = -22.6016118927226 | etot = -18.3382606348432
+526000  ekin = 1.68941966580457 |  erot = 1.5638733848976 | epot = -22.5489288531345 | etot = -19.2956358024323
+527000  ekin = 2.25322718958956 |  erot = 1.91908592764601 | epot = -22.4417549635527 | etot = -18.2694418463171
+528000  ekin = 2.66412422381676 |  erot = 2.81704928468163 | epot = -22.4249217233809 | etot = -16.9437482148825
+529000  ekin = 2.68379060052796 |  erot = 3.01205280488721 | epot = -22.4295574265689 | etot = -16.7337140211537
+530000  ekin = 2.58073227215729 |  erot = 2.12870295195894 | epot = -22.2883086480464 | etot = -17.5788734239302
+531000  ekin = 2.96770457160389 |  erot = 2.35391742452841 | epot = -22.1856711738739 | etot = -16.8640491777416
+532000  ekin = 2.56038964370913 |  erot = 2.30878740571672 | epot = -22.1997799918585 | etot = -17.3306029424327
+533000  ekin = 2.47143825522096 |  erot = 2.96338918263318 | epot = -22.2065233272061 | etot = -16.7716958893519
+534000  ekin = 2.10112886915673 |  erot = 2.06170735341251 | epot = -22.2366529232829 | etot = -18.0738167007137
+535000  ekin = 3.76894732289841 |  erot = 2.64646203076619 | epot = -22.2276744548843 | etot = -15.8122651012197
+536000  ekin = 2.7696162230836 |  erot = 1.95805234771211 | epot = -22.1654529173378 | etot = -17.4377843465421
+537000  ekin = 2.84154244437419 |  erot = 2.62704512023094 | epot = -22.0849688339382 | etot = -16.6163812693331
+538000  ekin = 2.68442563578381 |  erot = 2.11441739965432 | epot = -22.0125688846837 | etot = -17.2137258492456
+539000  ekin = 2.71421145807769 |  erot = 2.40915133591281 | epot = -22.1313332530722 | etot = -17.0079704590817
+540000  ekin = 2.43518407250594 |  erot = 2.49363815768251 | epot = -22.2749632551308 | etot = -17.3461410249423
+541000  ekin = 3.40444579850308 |  erot = 2.79359613706622 | epot = -22.3466180642397 | etot = -16.1485761286704
+542000  ekin = 2.43275262454037 |  erot = 2.8926712949891 | epot = -22.3556133688796 | etot = -17.0301894493501
+543000  ekin = 2.33375802900842 |  erot = 2.87822266703542 | epot = -22.354503031092 | etot = -17.1425223350481
+544000  ekin = 2.20372430185484 |  erot = 1.45976141003991 | epot = -22.3227611685585 | etot = -18.6592754566638
+545000  ekin = 2.44172510086271 |  erot = 2.14426798374485 | epot = -22.3064237448696 | etot = -17.720430660262
+546000  ekin = 1.97339115566054 |  erot = 2.22847557914697 | epot = -22.2636677476263 | etot = -18.0618010128188
+547000  ekin = 2.54002001617723 |  erot = 1.88945501268906 | epot = -22.2158143598027 | etot = -17.7863393309365
+548000  ekin = 1.68526456618955 |  erot = 1.65049155866197 | epot = -22.1214578510425 | etot = -18.785701726191
+549000  ekin = 1.87014690614356 |  erot = 2.68376307045224 | epot = -22.3040985050477 | etot = -17.7501885284519
+550000  ekin = 1.81229877740871 |  erot = 1.59166644509217 | epot = -22.4560870327802 | etot = -19.0521218102793
+551000  ekin = 2.18773128797504 |  erot = 2.27087388044657 | epot = -22.5158361799812 | etot = -18.0572310115596
+552000  ekin = 2.05249497087455 |  erot = 2.50761265901319 | epot = -22.5719393540102 | etot = -18.0118317241225
+553000  ekin = 2.95454924363313 |  erot = 2.14558063826841 | epot = -22.6616695566088 | etot = -17.5615396747072
+554000  ekin = 2.82907288726943 |  erot = 1.93583607418193 | epot = -22.8114472173086 | etot = -18.0465382558572
+555000  ekin = 2.39144194814065 |  erot = 2.2690346714923 | epot = -22.8607776699892 | etot = -18.2003010503562
+556000  ekin = 2.29377130416531 |  erot = 2.58082229477443 | epot = -22.9123559572369 | etot = -18.0377623582971
+557000  ekin = 2.83942594504113 |  erot = 1.46630323732685 | epot = -22.9955247836668 | etot = -18.6897956012988
+558000  ekin = 2.74466783679159 |  erot = 2.01704787654692 | epot = -23.0269943374553 | etot = -18.2652786241168
+559000  ekin = 3.32013685758138 |  erot = 2.33070588278053 | epot = -23.0724440783111 | etot = -17.4216013379492
+560000  ekin = 3.06575014862304 |  erot = 2.3240772361437 | epot = -23.058452120381 | etot = -17.6686247356143
+561000  ekin = 2.86678914129224 |  erot = 2.08494050984238 | epot = -22.9757329649367 | etot = -18.0240033138021
+562000  ekin = 3.27279507804287 |  erot = 2.51484206553918 | epot = -22.8763400547029 | etot = -17.0887029111208
+563000  ekin = 2.66038070150058 |  erot = 1.64116530766161 | epot = -22.8496252506975 | etot = -18.5480792415353
+564000  ekin = 2.80463843262516 |  erot = 2.5266606313835 | epot = -22.8040898690867 | etot = -17.4727908050781
+565000  ekin = 2.64623234011006 |  erot = 2.04560086917498 | epot = -22.7528472206811 | etot = -18.061014011396
+566000  ekin = 2.31861442156789 |  erot = 2.17941765713979 | epot = -22.7559143900141 | etot = -18.2578823113064
+567000  ekin = 1.93226018038665 |  erot = 2.82020539323088 | epot = -22.7113049006743 | etot = -17.9588393270567
+568000  ekin = 2.20139908423163 |  erot = 2.2173471641442 | epot = -22.7309883250972 | etot = -18.3122420767214
+569000  ekin = 2.47190977966691 |  erot = 2.65968832242268 | epot = -22.6724326928842 | etot = -17.5408345907946
+570000  ekin = 2.43697670060318 |  erot = 1.88669477532771 | epot = -22.6652860601546 | etot = -18.3416145842237
+571000  ekin = 2.89014026085716 |  erot = 2.95617526869999 | epot = -22.6585089246084 | etot = -16.8121933950513
+572000  ekin = 1.93596118948626 |  erot = 3.77290573984751 | epot = -22.617986049283 | etot = -16.9091191199493
+573000  ekin = 2.4045463471171 |  erot = 2.31316721466246 | epot = -22.5941857447927 | etot = -17.8764721830131
+574000  ekin = 1.69171540489496 |  erot = 2.32939319863948 | epot = -22.6485181547002 | etot = -18.6274095511658
+575000  ekin = 1.84147438222145 |  erot = 1.86451086977537 | epot = -22.7257563443532 | etot = -19.0197710923563
+576000  ekin = 3.22125710715105 |  erot = 2.95826776175095 | epot = -22.6735851458116 | etot = -16.4940602769096
+577000  ekin = 2.86653117003728 |  erot = 2.88010628292138 | epot = -22.6061554079341 | etot = -16.8595179549754
+578000  ekin = 2.38032268318987 |  erot = 2.76710196021751 | epot = -22.4015577816723 | etot = -17.2541331382649
+579000  ekin = 2.40088404436444 |  erot = 1.99411758494037 | epot = -22.2441807849414 | etot = -17.8491791556366
+580000  ekin = 2.62022193893445 |  erot = 1.97772953708398 | epot = -22.0981459564787 | etot = -17.5001944804602
+581000  ekin = 2.04609920382364 |  erot = 3.0202197191752 | epot = -21.9713515823037 | etot = -16.9050326593048
+582000  ekin = 2.17556767215606 |  erot = 3.10885810822424 | epot = -21.8451828402321 | etot = -16.5607570598518
+583000  ekin = 2.12792577884129 |  erot = 2.7142175246668 | epot = -21.8090540347999 | etot = -16.9669107312918
+584000  ekin = 2.99197492146328 |  erot = 2.6185428756741 | epot = -21.8014711662179 | etot = -16.1909533690805
+585000  ekin = 2.41600413666429 |  erot = 2.49968403996098 | epot = -21.7582079751419 | etot = -16.8425197985166
+586000  ekin = 3.57880609498067 |  erot = 1.99026777936244 | epot = -21.7793800190221 | etot = -16.210306144679
+587000  ekin = 3.53569318795882 |  erot = 1.96660845702856 | epot = -21.7574182658133 | etot = -16.255116620826
+588000  ekin = 2.80385841316338 |  erot = 1.58927534150911 | epot = -21.7290695763864 | etot = -17.3359358217139
+589000  ekin = 2.31178332958482 |  erot = 2.19605556561577 | epot = -21.7771889269559 | etot = -17.2693500317553
+590000  ekin = 2.57159955455667 |  erot = 1.71441305781987 | epot = -21.7801644206484 | etot = -17.4941518082718
+591000  ekin = 1.90027597697965 |  erot = 3.80794292513097 | epot = -21.8693595444135 | etot = -16.1611406423028
+592000  ekin = 2.10287592275467 |  erot = 2.85572724854609 | epot = -21.913245820329 | etot = -16.9546426490283
+593000  ekin = 1.6630679389305 |  erot = 2.45937970675131 | epot = -21.9499391362603 | etot = -17.8274914905785
+594000  ekin = 1.85147249869391 |  erot = 2.37596539021724 | epot = -22.0748010854883 | etot = -17.8473631965771
+595000  ekin = 1.62801913987931 |  erot = 2.13760745860405 | epot = -22.2650343535207 | etot = -18.4994077550374
+596000  ekin = 1.8507787756783 |  erot = 1.55277904845736 | epot = -22.3618759263936 | etot = -18.9583181022579
+597000  ekin = 2.21873580046471 |  erot = 2.31247364510899 | epot = -22.4218283315557 | etot = -17.890618885982
+598000  ekin = 1.87152940931079 |  erot = 3.02770945247868 | epot = -22.4928956008977 | etot = -17.5936567391082
+599000  ekin = 2.84160333456022 |  erot = 2.19202304201413 | epot = -22.5210806388342 | etot = -17.4874542622599
+600000  ekin = 2.63824255094171 |  erot = 2.13280883838531 | epot = -22.4361553764614 | etot = -17.6651039871344
+601000  ekin = 2.95991744971104 |  erot = 3.20891387142304 | epot = -22.3089419175364 | etot = -16.1401105964023
+602000  ekin = 2.94287171911394 |  erot = 2.6801544694314 | epot = -22.2205146380182 | etot = -16.5974884494729
+603000  ekin = 2.59651768027528 |  erot = 2.70994674634417 | epot = -22.1626040385702 | etot = -16.8561396119508
+604000  ekin = 1.79237423166219 |  erot = 2.11638057359598 | epot = -22.1934477586593 | etot = -18.2846929534011
+605000  ekin = 1.83068473031177 |  erot = 2.2795743818689 | epot = -22.2254684973409 | etot = -18.1152093851602
+606000  ekin = 2.3318585405123 |  erot = 2.19626289047853 | epot = -22.1692552740621 | etot = -17.6411338430713
+607000  ekin = 2.71184010988538 |  erot = 2.97108975720824 | epot = -22.1536579122904 | etot = -16.4707280451968
+608000  ekin = 2.42009843612052 |  erot = 2.41609650030392 | epot = -22.110570505977 | etot = -17.2743755695526
+609000  ekin = 1.88829617874732 |  erot = 2.63290748875975 | epot = -21.9999822454274 | etot = -17.4787785779203
+610000  ekin = 3.00361337450473 |  erot = 2.17709909276457 | epot = -21.9226199750059 | etot = -16.7419075077366
+611000  ekin = 2.45804405292799 |  erot = 2.74756316868512 | epot = -21.9190479764513 | etot = -16.7134407548382
+612000  ekin = 2.52217588638913 |  erot = 2.13391253924555 | epot = -21.9544188877756 | etot = -17.2983304621409
+613000  ekin = 3.03676008822021 |  erot = 2.11841016157454 | epot = -22.0017416346015 | etot = -16.8465713848068
+614000  ekin = 2.28555718180926 |  erot = 3.0054092802111 | epot = -22.0761965028491 | etot = -16.7852300408287
+615000  ekin = 1.68510287809685 |  erot = 2.62386193001633 | epot = -22.0327006368424 | etot = -17.7237358287293
+616000  ekin = 1.93880828018173 |  erot = 2.84237691352502 | epot = -22.0612297066235 | etot = -17.2800445129167
+617000  ekin = 2.16704933019324 |  erot = 2.51662857724103 | epot = -22.0595683849495 | etot = -17.3758904775152
+618000  ekin = 3.09933970351517 |  erot = 2.74545743402536 | epot = -22.0170483082271 | etot = -16.1722511706866
+619000  ekin = 3.43176670397203 |  erot = 2.12195823326365 | epot = -21.9875785418916 | etot = -16.4338536046559
+620000  ekin = 4.28780554984769 |  erot = 2.22709196760532 | epot = -21.9605251543896 | etot = -15.4456276369365
+621000  ekin = 3.08171244822519 |  erot = 2.57159564010567 | epot = -21.9025163812385 | etot = -16.2492082929076
+622000  ekin = 2.7316886075754 |  erot = 2.62820058118157 | epot = -21.8412338594045 | etot = -16.4813446706475
+623000  ekin = 2.85452079274903 |  erot = 2.89943500147414 | epot = -21.6852443941174 | etot = -15.9312885998942
+624000  ekin = 2.03273271064347 |  erot = 3.41737453659275 | epot = -21.5180611078538 | etot = -16.0679538606176
+625000  ekin = 2.93860287466086 |  erot = 2.6777302302364 | epot = -21.3855450802948 | etot = -15.7692119753975
+626000  ekin = 2.62772208534213 |  erot = 2.18165419852424 | epot = -21.3747765229082 | etot = -16.5654002390418
+627000  ekin = 2.31977818310487 |  erot = 2.39484209061113 | epot = -21.4372090577008 | etot = -16.7225887839848
+628000  ekin = 2.22183190227213 |  erot = 2.76412054255638 | epot = -21.5969078027883 | etot = -16.6109553579598
+629000  ekin = 2.21761787409423 |  erot = 1.98066149405245 | epot = -21.7578561859453 | etot = -17.5595768177986
+630000  ekin = 2.47350494176362 |  erot = 2.13931642231374 | epot = -21.7773766650218 | etot = -17.1645553009445
+631000  ekin = 2.05047278007876 |  erot = 1.79296462014617 | epot = -21.7869475538217 | etot = -17.9435101535968
+632000  ekin = 1.64845667747476 |  erot = 3.28396465847893 | epot = -21.8333012025329 | etot = -16.9008798665792
+633000  ekin = 2.3500132343185 |  erot = 2.3390975332878 | epot = -21.9539301797825 | etot = -17.2648194121762
+634000  ekin = 2.35704893279043 |  erot = 2.46483254513169 | epot = -22.0204072629832 | etot = -17.1985257850611
+635000  ekin = 1.98907577162676 |  erot = 3.37071781675284 | epot = -22.0690924871448 | etot = -16.7092988987652
+636000  ekin = 2.50984196335062 |  erot = 2.48688994533939 | epot = -22.0714906026256 | etot = -17.0747586939356
+637000  ekin = 2.77501317112847 |  erot = 2.80709332215511 | epot = -21.9923972278242 | etot = -16.4102907345407
+638000  ekin = 2.43799129572064 |  erot = 2.7900719850463 | epot = -22.0591413868446 | etot = -16.8310781060777
+639000  ekin = 1.88073995546173 |  erot = 2.09679843998312 | epot = -22.0499554202513 | etot = -18.0724170248065
+640000  ekin = 2.08188045172846 |  erot = 3.35894090591918 | epot = -21.9976614802368 | etot = -16.5568401225891
+641000  ekin = 2.09182367506332 |  erot = 2.24091541077085 | epot = -22.0969663672431 | etot = -17.7642272814089
+642000  ekin = 2.29630816296813 |  erot = 2.69496533496291 | epot = -22.1529742829376 | etot = -17.1617007850065
+643000  ekin = 2.73580847855276 |  erot = 2.20074971448877 | epot = -22.0965451673466 | etot = -17.1599869743051
+644000  ekin = 2.877547382531 |  erot = 3.41752705378106 | epot = -22.1314614085221 | etot = -15.8363869722101
+645000  ekin = 2.42917363330758 |  erot = 2.10617126422418 | epot = -22.0684179655268 | etot = -17.533073067995
+646000  ekin = 2.69471397724187 |  erot = 1.80009045225372 | epot = -21.8990804127739 | etot = -17.4042759832783
+647000  ekin = 2.47700110999565 |  erot = 1.99221351689819 | epot = -21.6986646197608 | etot = -17.229449992867
+648000  ekin = 2.27330015032657 |  erot = 1.67398094476719 | epot = -21.7984825454864 | etot = -17.8512014503927
+649000  ekin = 2.5628574039565 |  erot = 1.74923984575743 | epot = -22.1937498986979 | etot = -17.881652648984
+650000  ekin = 2.76035969172866 |  erot = 2.20984080080438 | epot = -22.3536470081185 | etot = -17.3834465155854
+651000  ekin = 2.262551545237 |  erot = 3.27496991661067 | epot = -22.4274148303114 | etot = -16.8898933684638
+652000  ekin = 2.3727982819665 |  erot = 2.29630046443082 | epot = -22.4456643066011 | etot = -17.7765655602038
+653000  ekin = 2.07651844100825 |  erot = 2.14699861111497 | epot = -22.4487464586908 | etot = -18.2252294065676
+654000  ekin = 2.31499263290336 |  erot = 1.84798657187726 | epot = -22.471548114837 | etot = -18.3085689100564
+655000  ekin = 2.12344600536595 |  erot = 1.79742316518918 | epot = -22.4407504825061 | etot = -18.519881311951
+656000  ekin = 2.44238672537433 |  erot = 2.33314467296101 | epot = -22.4050518721077 | etot = -17.6295204737724
+657000  ekin = 2.44684720738067 |  erot = 2.87010904355218 | epot = -22.3954429054341 | etot = -17.0784866545012
+658000  ekin = 2.49369435044193 |  erot = 2.86933833355583 | epot = -22.3577847118898 | etot = -16.9947520278921
+659000  ekin = 3.38707666874149 |  erot = 2.79117377884123 | epot = -22.2233688708269 | etot = -16.0451184232442
+660000  ekin = 2.69464750718905 |  erot = 1.98877163007961 | epot = -22.0868371976707 | etot = -17.403418060402
+661000  ekin = 2.2148438610813 |  erot = 2.52686187560576 | epot = -21.9324475602905 | etot = -17.1907418236035
+662000  ekin = 2.04483468145689 |  erot = 2.52786214958084 | epot = -21.8656118118386 | etot = -17.2929149808009
+663000  ekin = 2.25554994547888 |  erot = 2.29981193022507 | epot = -21.812115133329 | etot = -17.256753257625
+664000  ekin = 2.38378154392877 |  erot = 1.87242521142835 | epot = -21.7163692740767 | etot = -17.4601625187195
+665000  ekin = 2.64936843119576 |  erot = 2.2989986114753 | epot = -21.6597356727187 | etot = -16.7113686300476
+666000  ekin = 1.64494457505824 |  erot = 2.30638161556456 | epot = -21.5641898301393 | etot = -17.6128636395165
+667000  ekin = 1.65735220589392 |  erot = 2.82614341732318 | epot = -21.4751653585362 | etot = -16.9916697353191
+668000  ekin = 2.49844825113869 |  erot = 3.27950898400314 | epot = -21.3387145475146 | etot = -15.5607573123727
+669000  ekin = 1.61611201967415 |  erot = 2.67203522811057 | epot = -21.2655442255718 | etot = -16.9773969777871
+670000  ekin = 2.23077474650818 |  erot = 2.61363425835144 | epot = -21.2008892493679 | etot = -16.3564802445083
+671000  ekin = 2.26765830930916 |  erot = 2.16388121545907 | epot = -21.1515274648835 | etot = -16.7199879401153
+672000  ekin = 1.94916146819698 |  erot = 1.65479713709716 | epot = -21.0650678898704 | etot = -17.4611092845762
+673000  ekin = 1.92556066199439 |  erot = 2.07900172108796 | epot = -21.0394363569888 | etot = -17.0348739739065
+674000  ekin = 2.12432357869025 |  erot = 2.16781085660272 | epot = -21.0725830613714 | etot = -16.7804486260784
+675000  ekin = 2.06851819258986 |  erot = 2.48317287761026 | epot = -21.1036073609477 | etot = -16.5519162907476
+676000  ekin = 2.45484997181755 |  erot = 2.79183078710855 | epot = -21.1301283632782 | etot = -15.8834476043521
+677000  ekin = 2.20334154136532 |  erot = 2.62444584525113 | epot = -21.1495626618894 | etot = -16.321775275273
+678000  ekin = 2.1472401432145 |  erot = 2.79545747432262 | epot = -21.0405241444794 | etot = -16.0978265269423
+679000  ekin = 2.17033413623502 |  erot = 2.18513653140294 | epot = -20.9421185444833 | etot = -16.5866478768454
+680000  ekin = 2.0995303513191 |  erot = 2.68744418062154 | epot = -20.96987060062 | etot = -16.1828960686793
+681000  ekin = 2.18304447310098 |  erot = 1.84812119436561 | epot = -21.0743862151371 | etot = -17.0432205476705
+682000  ekin = 3.04278123794939 |  erot = 2.40409586716963 | epot = -21.0797568548333 | etot = -15.6328797497143
+683000  ekin = 2.86269023881706 |  erot = 2.09728443896194 | epot = -21.0991655055583 | etot = -16.1391908277793
+684000  ekin = 1.98767037715953 |  erot = 2.99591968828981 | epot = -21.1362036730577 | etot = -16.1526136076083
+685000  ekin = 1.57295457528713 |  erot = 2.03034771002018 | epot = -21.146987158564 | etot = -17.5436848732567
+686000  ekin = 2.37743960028747 |  erot = 2.54064910359146 | epot = -21.1479154694211 | etot = -16.2298267655421
+687000  ekin = 1.90905424981708 |  erot = 2.87649471802563 | epot = -21.1390488337729 | etot = -16.3534998659302
+688000  ekin = 2.6274055742777 |  erot = 2.25087525520177 | epot = -21.1259808926564 | etot = -16.2477000631769
+689000  ekin = 2.6802663035185 |  erot = 2.65264291183039 | epot = -21.2405393346747 | etot = -15.9076301193258
+690000  ekin = 2.56393304559926 |  erot = 2.48495065222978 | epot = -21.4016015121778 | etot = -16.3527178143488
+691000  ekin = 2.1927043501829 |  erot = 2.52704457861404 | epot = -21.506826556612 | etot = -16.787077627815
+692000  ekin = 2.34077396593209 |  erot = 3.24867065054243 | epot = -21.5176021816804 | etot = -15.9281575652059
+693000  ekin = 2.29029075483228 |  erot = 3.0057489559252 | epot = -21.5358866889499 | etot = -16.2398469781924
+694000  ekin = 2.65674046511192 |  erot = 2.58629868712489 | epot = -21.7490636357026 | etot = -16.5060244834658
+695000  ekin = 2.43126197328691 |  erot = 1.19706323700546 | epot = -21.9401398969726 | etot = -18.3118146866802
+696000  ekin = 1.81474808623754 |  erot = 1.46920096781106 | epot = -21.9089223337524 | etot = -18.6249732797038
+697000  ekin = 2.39476771383886 |  erot = 2.11183502257124 | epot = -21.9420332766104 | etot = -17.4354305402003
+698000  ekin = 2.35926337724266 |  erot = 1.92783320549514 | epot = -22.0277191263435 | etot = -17.7406225436058
+699000  ekin = 2.48176872675362 |  erot = 2.56000644090342 | epot = -22.0212596021869 | etot = -16.9794844345298
+700000  ekin = 2.14129959772679 |  erot = 2.29861037684922 | epot = -21.9318234409146 | etot = -17.4919134663386
+701000  ekin = 2.17049668499625 |  erot = 2.20225192400486 | epot = -21.8245513288874 | etot = -17.4518027198863
+702000  ekin = 1.5627527155292 |  erot = 2.01171151000641 | epot = -21.7865003044461 | etot = -18.2120360789105
+703000  ekin = 2.06065227779357 |  erot = 2.17329473717683 | epot = -21.8026608939335 | etot = -17.5687138789631
+704000  ekin = 2.81952809577903 |  erot = 1.94266087393333 | epot = -21.8212186788769 | etot = -17.0590297091645
+705000  ekin = 2.82050127519937 |  erot = 2.18154028834385 | epot = -21.7752102636878 | etot = -16.7731687001446
+706000  ekin = 1.98267828238497 |  erot = 2.32706466032389 | epot = -21.7893242385512 | etot = -17.4795812958423
+707000  ekin = 1.9119199256382 |  erot = 2.05897787647106 | epot = -21.8430722730707 | etot = -17.8721744709615
+708000  ekin = 2.5016490217549 |  erot = 2.18383615173375 | epot = -21.8544847432183 | etot = -17.1689995697297
+709000  ekin = 2.87304116461984 |  erot = 2.56843564623617 | epot = -21.904442472254 | etot = -16.462965661398
+710000  ekin = 2.19867234802447 |  erot = 2.26714812026436 | epot = -21.8819798989583 | etot = -17.4161594306695
+711000  ekin = 2.3389229861775 |  erot = 1.44633862250317 | epot = -21.9197827259336 | etot = -18.1345211172529
+712000  ekin = 2.57005480809076 |  erot = 2.28706559960511 | epot = -22.0346026838636 | etot = -17.1774822761678
+713000  ekin = 1.98393390580317 |  erot = 2.33525788511068 | epot = -22.1280127822608 | etot = -17.8088209913469
+714000  ekin = 2.59844561627729 |  erot = 2.10769412707773 | epot = -22.1916311346269 | etot = -17.4854913912719
+715000  ekin = 2.41851974197058 |  erot = 3.7488852557719 | epot = -22.1607861798611 | etot = -15.9933811821187
+716000  ekin = 2.8418023132582 |  erot = 2.85971600497616 | epot = -22.0686589684412 | etot = -16.3671406502068
+717000  ekin = 3.4484144493586 |  erot = 3.22605040091157 | epot = -21.9727882885698 | etot = -15.2983234382996
+718000  ekin = 3.10436184228427 |  erot = 3.94950630255782 | epot = -21.8709253031511 | etot = -14.817057158309
+719000  ekin = 2.37806574336789 |  erot = 2.95502686702168 | epot = -21.8563367317646 | etot = -16.523244121375
+720000  ekin = 2.2124258408194 |  erot = 3.13473166149202 | epot = -21.832964450767 | etot = -16.4858069484555
+721000  ekin = 1.6946894391771 |  erot = 2.23193742756367 | epot = -21.7424084526643 | etot = -17.8157815859235
+722000  ekin = 1.90287140868432 |  erot = 2.80483524098531 | epot = -21.7497487144859 | etot = -17.0420420648163
+723000  ekin = 2.36731223380046 |  erot = 2.56327951769445 | epot = -21.6831418267135 | etot = -16.7525500752186
+724000  ekin = 1.73555921199202 |  erot = 2.45238016332295 | epot = -21.6581802464112 | etot = -17.4702408710962
+725000  ekin = 2.29059437023039 |  erot = 2.94575894857246 | epot = -21.7174261464808 | etot = -16.481072827678
+726000  ekin = 1.63483147798521 |  erot = 2.30383185500799 | epot = -21.7564933587679 | etot = -17.8178300257747
+727000  ekin = 2.48240653489464 |  erot = 3.20354227059193 | epot = -21.7912108634863 | etot = -16.1052620579997
+728000  ekin = 2.22769215153326 |  erot = 2.1648907299462 | epot = -21.7890771091799 | etot = -17.3964942277004
+729000  ekin = 1.89768095869013 |  erot = 1.65721672588089 | epot = -21.828690265207 | etot = -18.273792580636
+730000  ekin = 1.81050835100381 |  erot = 2.15777747975243 | epot = -21.8264469741817 | etot = -17.8581611434255
+731000  ekin = 2.19898236908282 |  erot = 2.98408098832205 | epot = -21.78613179764 | etot = -16.6030684402352
+732000  ekin = 2.43355047343304 |  erot = 2.27170844305628 | epot = -21.6883863408736 | etot = -16.9831274243842
+733000  ekin = 3.07212273972684 |  erot = 2.56783751855608 | epot = -21.7364921079322 | etot = -16.0965318496493
+734000  ekin = 2.38307322516835 |  erot = 2.02726646964742 | epot = -21.7939757502944 | etot = -17.3836360554786
+735000  ekin = 2.14195880954704 |  erot = 1.55624807241878 | epot = -21.8426856981853 | etot = -18.1444788162195
+736000  ekin = 2.14667447582536 |  erot = 3.43698049451811 | epot = -21.9502105525335 | etot = -16.36655558219
+737000  ekin = 1.74866123585724 |  erot = 3.5826697540454 | epot = -21.968815658378 | etot = -16.6374846684753
+738000  ekin = 2.03996249374858 |  erot = 2.50844136963082 | epot = -22.0013918784186 | etot = -17.4529880150392
+739000  ekin = 1.85238190118677 |  erot = 2.20010970404146 | epot = -22.0186271684577 | etot = -17.9661355632295
+740000  ekin = 2.8386294530065 |  erot = 2.79090377324796 | epot = -22.0338814904879 | etot = -16.4043482642334
+741000  ekin = 2.46678702773208 |  erot = 2.91050038280044 | epot = -22.0853235069127 | etot = -16.7080360963801
+742000  ekin = 2.7152902937519 |  erot = 3.273956530725 | epot = -22.2140748190892 | etot = -16.2248279946123
+743000  ekin = 2.22536600879677 |  erot = 3.2117924712642 | epot = -22.3431375024118 | etot = -16.9059790223509
+744000  ekin = 2.01371736615449 |  erot = 3.7760139384218 | epot = -22.4261509869247 | etot = -16.6364196823485
+745000  ekin = 3.15730296333415 |  erot = 2.31558796250712 | epot = -22.4108926873302 | etot = -16.9380017614889
+746000  ekin = 2.9774013013854 |  erot = 2.63107362961469 | epot = -22.3694265664286 | etot = -16.7609516354285
+747000  ekin = 2.34209064832563 |  erot = 2.04683419375202 | epot = -22.3628627944521 | etot = -17.9739379523744
+748000  ekin = 2.37156256463875 |  erot = 2.40538773919509 | epot = -22.3979208424336 | etot = -17.6209705385998
+749000  ekin = 2.06136855553991 |  erot = 2.76585915349199 | epot = -22.3831536512816 | etot = -17.5559259422497
+750000  ekin = 1.64656775002689 |  erot = 2.38368935068671 | epot = -22.444703911786 | etot = -18.4144468110724
+751000  ekin = 1.78122844885826 |  erot = 2.81833836133587 | epot = -22.533438976529 | etot = -17.9338721663349
+752000  ekin = 1.34730592473948 |  erot = 1.45838401317446 | epot = -22.6090848823224 | etot = -19.8033949444084
+753000  ekin = 1.87571626319838 |  erot = 2.4535466519722 | epot = -22.5588053116254 | etot = -18.2295423964548
+754000  ekin = 1.7497031355263 |  erot = 2.74314075044427 | epot = -22.4698920344377 | etot = -17.9770481484671
+755000  ekin = 2.42081076696332 |  erot = 2.41217357398055 | epot = -22.3964223120253 | etot = -17.5634379710815
+756000  ekin = 1.85475003398 |  erot = 2.78259891044772 | epot = -22.3205962727121 | etot = -17.6832473282843
+757000  ekin = 1.97578050121357 |  erot = 2.51781218539581 | epot = -22.1263927786386 | etot = -17.6328000920292
+758000  ekin = 1.22826853890876 |  erot = 2.60763168332874 | epot = -21.9863700054334 | etot = -18.1504697831958
+759000  ekin = 2.21637457917735 |  erot = 1.43949125248239 | epot = -22.1514665432947 | etot = -18.495600711635
+760000  ekin = 2.68033406797323 |  erot = 2.41719679588396 | epot = -22.2590376675296 | etot = -17.1615068036724
+761000  ekin = 2.1753744063555 |  erot = 2.27171718649737 | epot = -22.3344047362676 | etot = -17.8873131434147
+762000  ekin = 2.18577068124737 |  erot = 1.66829735822053 | epot = -22.3621686129861 | etot = -18.5081005735182
+763000  ekin = 2.45478818575913 |  erot = 3.35299551820638 | epot = -22.4281249366375 | etot = -16.620341232672
+764000  ekin = 2.82872579097199 |  erot = 2.78775814269904 | epot = -22.4216595904294 | etot = -16.8051756567583
+765000  ekin = 1.82575545759014 |  erot = 2.7623896973924 | epot = -22.3222506299713 | etot = -17.7341054749887
+766000  ekin = 2.64667028577447 |  erot = 2.30816231818549 | epot = -22.1784504992491 | etot = -17.2236178952891
+767000  ekin = 2.5751886312018 |  erot = 2.85636091304187 | epot = -22.0829371218307 | etot = -16.651387577587
+768000  ekin = 1.86419535586237 |  erot = 2.77038508826208 | epot = -22.1032134089885 | etot = -17.4686329648641
+769000  ekin = 2.39682103653439 |  erot = 2.30725355924694 | epot = -22.1808553751715 | etot = -17.4767807793902
+770000  ekin = 2.47007838986712 |  erot = 3.23244425991329 | epot = -22.2845706013469 | etot = -16.5820479515665
+771000  ekin = 2.32978280625416 |  erot = 2.29082247939232 | epot = -22.3223780040389 | etot = -17.7017727183924
+772000  ekin = 2.26109456847871 |  erot = 3.00930315380545 | epot = -22.420252339108 | etot = -17.1498546168239
+773000  ekin = 2.23291379974972 |  erot = 1.81993150945886 | epot = -22.4876821856977 | etot = -18.4348368764892
+774000  ekin = 2.82112723374611 |  erot = 2.20399964233337 | epot = -22.478004597296 | etot = -17.4528777212165
+775000  ekin = 1.80765894464447 |  erot = 1.85918506821001 | epot = -22.4072882679054 | etot = -18.7404442550509
+776000  ekin = 1.40021367363829 |  erot = 3.15411215412014 | epot = -22.3650958887673 | etot = -17.8107700610088
+777000  ekin = 1.64184304615234 |  erot = 2.80565056199556 | epot = -22.2758630382018 | etot = -17.8283694300539
+778000  ekin = 1.48552010960747 |  erot = 2.23385655322065 | epot = -22.280627961357 | etot = -18.5612512985288
+779000  ekin = 1.8612416844269 |  erot = 1.89467011122749 | epot = -22.3098169150752 | etot = -18.5539051194208
+780000  ekin = 1.69992943470698 |  erot = 2.31253245347 | epot = -22.3678364729486 | etot = -18.3553745847716
+781000  ekin = 2.09952906112345 |  erot = 2.56012058482576 | epot = -22.4462778123775 | etot = -17.7866281664283
+782000  ekin = 2.5656681981454 |  erot = 1.9584872929859 | epot = -22.3478635193415 | etot = -17.8237080282102
+783000  ekin = 2.16529384416182 |  erot = 2.88344914114146 | epot = -22.2446053910143 | etot = -17.1958624057111
+784000  ekin = 2.82003342353258 |  erot = 2.22795791523759 | epot = -22.2211041777196 | etot = -17.1731128389495
+785000  ekin = 3.1175846654813 |  erot = 2.90935771938994 | epot = -22.2344563156641 | etot = -16.2075139307928
+786000  ekin = 2.80016717549673 |  erot = 3.42867564957491 | epot = -22.2496451559719 | etot = -16.0208023309003
+787000  ekin = 2.38498105317564 |  erot = 3.01080705704523 | epot = -22.1644901078413 | etot = -16.7687019976204
+788000  ekin = 1.98689482841944 |  erot = 2.00265266168408 | epot = -22.1102205855985 | etot = -18.120673095495
+789000  ekin = 2.4429381578802 |  erot = 2.28303571912852 | epot = -22.0438356575627 | etot = -17.317861780554
+790000  ekin = 3.54942607073523 |  erot = 2.80791853998027 | epot = -21.9672470303852 | etot = -15.6099024196697
+791000  ekin = 3.07978044254695 |  erot = 2.4184479370232 | epot = -21.9558944305006 | etot = -16.4576660509305
+792000  ekin = 3.91878473045569 |  erot = 1.9731825502165 | epot = -21.8851857762129 | etot = -15.9932184955407
+793000  ekin = 2.24379464034279 |  erot = 2.58359475602037 | epot = -21.774610681239 | etot = -16.9472212848759
+794000  ekin = 2.14799943871595 |  erot = 2.45378042225321 | epot = -21.6055963838422 | etot = -17.0038165228731
+795000  ekin = 1.62858645550717 |  erot = 2.41208539626204 | epot = -21.4428264365968 | etot = -17.4021545848276
+796000  ekin = 2.20626767900772 |  erot = 2.13905661758329 | epot = -21.3317362060421 | etot = -16.9864119094511
+797000  ekin = 1.82996184067328 |  erot = 1.99906119944911 | epot = -21.3393574083459 | etot = -17.5103343682236
+798000  ekin = 2.25667499558209 |  erot = 2.51245793531 | epot = -21.3768565865699 | etot = -16.6077236556778
+799000  ekin = 1.90911035219009 |  erot = 2.87369878279891 | epot = -21.3617435253194 | etot = -16.5789343903304
+800000  ekin = 2.1677625897713 |  erot = 2.34740172956008 | epot = -21.2761013083254 | etot = -16.7609369889941
+801000  ekin = 1.87638787205728 |  erot = 1.64434088909028 | epot = -21.119685062831 | etot = -17.5989563016834
+802000  ekin = 2.22686790237101 |  erot = 2.21112245128271 | epot = -21.0065136937552 | etot = -16.5685233401014
+803000  ekin = 2.68797844582697 |  erot = 1.9055042783616 | epot = -20.977533512373 | etot = -16.3840507881845
+804000  ekin = 2.34860603481643 |  erot = 2.89571698053518 | epot = -20.9203141084123 | etot = -15.6759910930607
+805000  ekin = 1.76197291834029 |  erot = 2.71253740465393 | epot = -20.7889998983483 | etot = -16.3144895753541
+806000  ekin = 1.7473508020381 |  erot = 2.06758975379032 | epot = -20.7361939926422 | etot = -16.9212534368137
+807000  ekin = 1.56935370454674 |  erot = 1.70438269927346 | epot = -20.7922156879383 | etot = -17.5184792841181
+808000  ekin = 2.10918656723178 |  erot = 2.39856508826456 | epot = -20.8730295437323 | etot = -16.3652778882359
+809000  ekin = 2.64218178293791 |  erot = 1.51718119689586 | epot = -20.8620425969582 | etot = -16.7026796171244
+810000  ekin = 3.0961523233869 |  erot = 2.66382304688042 | epot = -20.7945446198551 | etot = -15.0345692495878
+811000  ekin = 3.04477285154901 |  erot = 3.63336291459452 | epot = -20.8540215443024 | etot = -14.1758857781589
+812000  ekin = 2.15160716251188 |  erot = 2.79673763715996 | epot = -20.9409883926875 | etot = -15.9926435930157
+813000  ekin = 2.1868093512261 |  erot = 3.1736283575579 | epot = -21.1408022790474 | etot = -15.7803645702634
+814000  ekin = 1.7209257269681 |  erot = 2.995751260245 | epot = -21.2437075371712 | etot = -16.5270305499581
+815000  ekin = 2.15299829462668 |  erot = 2.27035656487164 | epot = -21.2458654890398 | etot = -16.8225106295415
+816000  ekin = 2.708122450654 |  erot = 1.52125307187336 | epot = -21.2616781989935 | etot = -17.0323026764662
+817000  ekin = 2.58901717437677 |  erot = 2.58536627670115 | epot = -21.3956545078514 | etot = -16.2212710567734
+818000  ekin = 2.27875756856437 |  erot = 2.24624264725757 | epot = -21.4318935062254 | etot = -16.9068932904035
+819000  ekin = 2.10656184615865 |  erot = 3.01130039050673 | epot = -21.4327594058408 | etot = -16.3148971691754
+820000  ekin = 2.45661353119087 |  erot = 2.7077529494413 | epot = -21.3798106611917 | etot = -16.2154441805595
+821000  ekin = 2.56789243532195 |  erot = 2.54922758508947 | epot = -21.3170915318809 | etot = -16.1999715114695
+822000  ekin = 3.57333066089329 |  erot = 2.21054956102185 | epot = -21.2861057645663 | etot = -15.5022255426512
+823000  ekin = 3.55383413213106 |  erot = 2.72435850620162 | epot = -21.2727846567927 | etot = -14.99459201846
+824000  ekin = 4.1160622349429 |  erot = 3.29139599112171 | epot = -21.2039659493683 | etot = -13.7965077233036
+825000  ekin = 2.91568774544338 |  erot = 3.47057612959321 | epot = -21.0618933558847 | etot = -14.6756294808481
+826000  ekin = 1.71667097443836 |  erot = 1.97830555981831 | epot = -20.8776766681461 | etot = -17.1827001338894
+827000  ekin = 1.87676981471836 |  erot = 2.56467088925009 | epot = -20.7862250182709 | etot = -16.3447843143025
+828000  ekin = 2.38071607948713 |  erot = 2.54624446499464 | epot = -20.7057379171108 | etot = -15.778777372629
+829000  ekin = 2.23087866970087 |  erot = 1.78456567522682 | epot = -20.6078136299299 | etot = -16.5923692850022
+830000  ekin = 2.54758016482261 |  erot = 2.32440405635605 | epot = -20.4881081818274 | etot = -15.6161239606488
+831000  ekin = 2.68445862644274 |  erot = 2.08263260479755 | epot = -20.3542193485845 | etot = -15.5871281173442
+832000  ekin = 2.63412360308726 |  erot = 2.01244922883234 | epot = -20.215817212176 | etot = -15.5692443802564
+833000  ekin = 2.52816532834198 |  erot = 2.59604450500368 | epot = -20.1546011863619 | etot = -15.0303913530162
+834000  ekin = 2.89178882882708 |  erot = 2.32656568068785 | epot = -20.154457994043 | etot = -14.9361034845281
+835000  ekin = 2.77377023733645 |  erot = 2.76167763911259 | epot = -20.2925945781538 | etot = -14.7571467017048
+836000  ekin = 2.5461758373878 |  erot = 2.86272526489883 | epot = -20.4572179712235 | etot = -15.0483168689368
+837000  ekin = 1.73852270651188 |  erot = 1.97943492340463 | epot = -20.5100877279363 | etot = -16.7921300980198
+838000  ekin = 1.97190789156808 |  erot = 2.79058337256635 | epot = -20.5305299708184 | etot = -15.7680387066839
+839000  ekin = 1.97773711155226 |  erot = 2.72413991034567 | epot = -20.5265807034224 | etot = -15.8247036815245
+840000  ekin = 1.7232963874871 |  erot = 2.96738113282628 | epot = -20.6321231069653 | etot = -15.9414455866519
+841000  ekin = 2.83071457484449 |  erot = 2.84941397463216 | epot = -20.7926258530586 | etot = -15.112497303582
+842000  ekin = 2.59731855411368 |  erot = 2.84178819703383 | epot = -20.8313063579289 | etot = -15.3921996067814
+843000  ekin = 2.04928376150596 |  erot = 2.6128843549826 | epot = -20.8099267672999 | etot = -16.1477586508114
+844000  ekin = 1.54583411960153 |  erot = 1.93893729147582 | epot = -20.8613105352918 | etot = -17.3765391242145
+845000  ekin = 2.313825406008 |  erot = 2.32466241883302 | epot = -20.9823282893206 | etot = -16.3438404644796
+846000  ekin = 2.08903634512998 |  erot = 2.31578856009952 | epot = -21.0646153757685 | etot = -16.659790470539
+847000  ekin = 2.4800137362118 |  erot = 2.63006614696695 | epot = -21.0262265568772 | etot = -15.9161466736984
+848000  ekin = 2.15184282735255 |  erot = 1.47311006297176 | epot = -21.0583979355086 | etot = -17.4334450451843
+849000  ekin = 2.01842760273387 |  erot = 2.48110730715332 | epot = -21.0805165806607 | etot = -16.5809816707735
+850000  ekin = 2.55741512224125 |  erot = 2.68263416508461 | epot = -21.0773082596903 | etot = -15.8372589723645
+851000  ekin = 2.18005669935449 |  erot = 2.93569398882535 | epot = -21.0924777064982 | etot = -15.9767270183184
+852000  ekin = 2.4696261459638 |  erot = 2.4702657660563 | epot = -21.121182921383 | etot = -16.1812910093629
+853000  ekin = 2.39950550338299 |  erot = 2.98750142132015 | epot = -21.0612995182632 | etot = -15.67429259356
+854000  ekin = 2.33465924490093 |  erot = 2.85274307519464 | epot = -20.968723969517 | etot = -15.7813216494214
+855000  ekin = 2.34227388182979 |  erot = 2.06894784165371 | epot = -20.9841257021182 | etot = -16.5729039786347
+856000  ekin = 2.50117711580693 |  erot = 2.74791206324422 | epot = -20.8738269143244 | etot = -15.6247377352733
+857000  ekin = 2.54090672086302 |  erot = 3.01990349760065 | epot = -20.7453092144205 | etot = -15.1844989959569
+858000  ekin = 3.06946696795817 |  erot = 2.15496603972173 | epot = -20.6851307548641 | etot = -15.4606977471842
+859000  ekin = 2.8502330341827 |  erot = 2.24419946408453 | epot = -20.6787263175177 | etot = -15.5842938192505
+860000  ekin = 2.81341243833324 |  erot = 1.5197461937082 | epot = -20.6783502445099 | etot = -16.3451916124685
+861000  ekin = 2.27419936469317 |  erot = 2.84736568193217 | epot = -20.6476685348769 | etot = -15.5261034882516
+862000  ekin = 2.99814535919906 |  erot = 1.87200304458178 | epot = -20.6714218686896 | etot = -15.8012734649088
+863000  ekin = 2.82320132781549 |  erot = 1.77959785908837 | epot = -20.7642045825074 | etot = -16.1614053956036
+864000  ekin = 2.91892607599648 |  erot = 2.64325528924267 | epot = -20.9317153856013 | etot = -15.3695340203621
+865000  ekin = 3.32989545880503 |  erot = 2.25510784979563 | epot = -21.0557741374338 | etot = -15.4707708288331
+866000  ekin = 2.85710406140164 |  erot = 3.16185395635697 | epot = -21.1425088224093 | etot = -15.1235508046507
+867000  ekin = 2.74742982523498 |  erot = 3.06773761977147 | epot = -21.134531707449 | etot = -15.3193642624426
+868000  ekin = 2.1948650568198 |  erot = 2.22458860510737 | epot = -21.0697126630058 | etot = -16.6502590010787
+869000  ekin = 2.92239964068215 |  erot = 2.50065925324415 | epot = -21.0149378764857 | etot = -15.5918789825594
+870000  ekin = 2.48931117933877 |  erot = 2.13038554226924 | epot = -20.9976655364141 | etot = -16.3779688148061
+871000  ekin = 2.19107246828585 |  erot = 2.37839051284131 | epot = -20.8765191273408 | etot = -16.3070561462136
+872000  ekin = 1.55081886521514 |  erot = 2.09762459684259 | epot = -20.8521940121747 | etot = -17.2037505501169
+873000  ekin = 1.3896067615701 |  erot = 2.27757856660909 | epot = -20.9255865429236 | etot = -17.2584012147444
+874000  ekin = 1.41282979514325 |  erot = 2.76881886831623 | epot = -21.0901483490343 | etot = -16.9084996855748
+875000  ekin = 1.18979270807644 |  erot = 2.71872907877545 | epot = -21.2270266717576 | etot = -17.3185048849058
+876000  ekin = 1.81100671707876 |  erot = 2.98963277694409 | epot = -21.2472610575188 | etot = -16.4466215634959
+877000  ekin = 2.36243541111364 |  erot = 2.03609143795483 | epot = -21.3277863705839 | etot = -16.9292595215154
+878000  ekin = 2.1245196182468 |  erot = 1.75451707226955 | epot = -21.3222506595257 | etot = -17.4432139690093
+879000  ekin = 2.2716997631568 |  erot = 2.70191568133046 | epot = -21.3119311913778 | etot = -16.3383157468906
+880000  ekin = 2.68326313012635 |  erot = 2.77340532358103 | epot = -21.3535728447366 | etot = -15.8969043910292
+881000  ekin = 2.87483307600208 |  erot = 2.33652901733377 | epot = -21.3292700652532 | etot = -16.1179079719173
+882000  ekin = 2.32758906799515 |  erot = 2.16795489269516 | epot = -21.2584233833351 | etot = -16.7628794226448
+883000  ekin = 2.35908631800798 |  erot = 1.97904048991531 | epot = -21.0655746410777 | etot = -16.7274478331544
+884000  ekin = 2.52269362644082 |  erot = 2.25025361307445 | epot = -20.9641879640375 | etot = -16.1912407245222
+885000  ekin = 2.8471189843883 |  erot = 2.26506458535077 | epot = -20.9641383727441 | etot = -15.8519548030051
+886000  ekin = 3.18322288605135 |  erot = 1.73470875511279 | epot = -21.0012427194847 | etot = -16.0833110783206
+887000  ekin = 2.68813414464725 |  erot = 2.50204216522368 | epot = -21.067976555709 | etot = -15.8778002458381
+888000  ekin = 2.15187544250473 |  erot = 2.83221089603913 | epot = -21.17639007923 | etot = -16.1923037406862
+889000  ekin = 2.16956995574787 |  erot = 2.20198656261183 | epot = -21.1017572530618 | etot = -16.7302007347021
+890000  ekin = 1.78556825977743 |  erot = 2.98410700070926 | epot = -21.186208638226 | etot = -16.4165333777393
+891000  ekin = 1.64917016933854 |  erot = 2.27750403923458 | epot = -21.3189640243096 | etot = -17.3922898157365
+892000  ekin = 1.96583947510742 |  erot = 2.36271973263346 | epot = -21.4596361006042 | etot = -17.1310768928633
+893000  ekin = 1.79314340564254 |  erot = 1.8411107489992 | epot = -21.5470179462123 | etot = -17.9127637915705
+894000  ekin = 2.81442382935654 |  erot = 2.80759818283316 | epot = -21.6538835081476 | etot = -16.0318614959579
+895000  ekin = 2.0070369904664 |  erot = 2.75374249882318 | epot = -21.7499760057857 | etot = -16.9891965164961
+896000  ekin = 1.6507008342202 |  erot = 2.56296228195539 | epot = -21.8927812332095 | etot = -17.6791181170339
+897000  ekin = 1.78139405234358 |  erot = 2.35356223356246 | epot = -22.0286409132692 | etot = -17.8936846273632
+898000  ekin = 1.85207490030026 |  erot = 2.3928555728648 | epot = -22.0495390022753 | etot = -17.8046085291102
+899000  ekin = 1.66216066819287 |  erot = 3.04222938639382 | epot = -21.9579747350567 | etot = -17.25358468047
+900000  ekin = 2.15165827067079 |  erot = 2.62356927804175 | epot = -21.9156104880732 | etot = -17.1403829393607
+901000  ekin = 2.41248642142908 |  erot = 2.69714418093217 | epot = -21.9837417963999 | etot = -16.8741111940386
+902000  ekin = 2.57545214239909 |  erot = 2.40635843208183 | epot = -21.996436412966 | etot = -17.0146258384851
+903000  ekin = 2.40335601179059 |  erot = 2.4057541752901 | epot = -22.0230111828253 | etot = -17.2139009957446
+904000  ekin = 1.99365997109403 |  erot = 3.12264199705152 | epot = -22.0954468558152 | etot = -16.9791448876697
+905000  ekin = 2.45160047861299 |  erot = 2.11889478277434 | epot = -22.0620083174753 | etot = -17.4915130560879
+906000  ekin = 2.69446662881178 |  erot = 1.66991631401456 | epot = -22.0555442490735 | etot = -17.6911613062471
+907000  ekin = 2.5734498863711 |  erot = 2.16877319112329 | epot = -22.0376984236082 | etot = -17.2954753461138
+908000  ekin = 2.9646776076989 |  erot = 2.40252252045294 | epot = -22.0191047803794 | etot = -16.6519046522276
+909000  ekin = 3.12793409264582 |  erot = 2.12009742665766 | epot = -22.0610667288554 | etot = -16.8130352095519
+910000  ekin = 2.92206025021313 |  erot = 3.50302372345592 | epot = -22.1277774480557 | etot = -15.7026934743867
+911000  ekin = 1.85381948048669 |  erot = 2.73401011795404 | epot = -22.1683975531304 | etot = -17.5805679546896
+912000  ekin = 2.64405242900445 |  erot = 1.86324838607163 | epot = -22.2002570143971 | etot = -17.692956199321
+913000  ekin = 2.46824283660223 |  erot = 2.0308633546605 | epot = -22.3203806242275 | etot = -17.8212744329647
+914000  ekin = 2.01871966356282 |  erot = 2.94283156821207 | epot = -22.3513452914152 | etot = -17.3897940596404
+915000  ekin = 2.82676643872102 |  erot = 2.11643553756712 | epot = -22.3640471312087 | etot = -17.4208451549205
+916000  ekin = 2.54227707175729 |  erot = 3.23335822897873 | epot = -22.4652663102875 | etot = -16.6896310095515
+917000  ekin = 2.31676859881433 |  erot = 2.2427200582576 | epot = -22.463585281336 | etot = -17.9040966242641
+918000  ekin = 2.08681780124233 |  erot = 2.05685815910104 | epot = -22.3748058531193 | etot = -18.231129892776
+919000  ekin = 2.60282015977208 |  erot = 2.38968293687319 | epot = -22.3822670579485 | etot = -17.3897639613032
+920000  ekin = 3.21847224306531 |  erot = 2.75010700480466 | epot = -22.4646189595793 | etot = -16.4960397117093
+921000  ekin = 2.67829101318104 |  erot = 1.98386933580364 | epot = -22.5250186592845 | etot = -17.8628583102998
+922000  ekin = 1.43283799739773 |  erot = 1.5210967069851 | epot = -22.5925015236451 | etot = -19.6385668192623
+923000  ekin = 1.69052063428542 |  erot = 1.88300391650268 | epot = -22.66377714455 | etot = -19.0902525937619
+924000  ekin = 2.14340021014736 |  erot = 1.52248843908134 | epot = -22.6402388027506 | etot = -18.9743501535219
+925000  ekin = 2.26091939109784 |  erot = 1.33050454776921 | epot = -22.5227280014394 | etot = -18.9313040625724
+926000  ekin = 2.00930540350536 |  erot = 2.07372939007629 | epot = -22.4428200376094 | etot = -18.3597852440277
+927000  ekin = 2.53289082621251 |  erot = 1.99783542507574 | epot = -22.5727269691716 | etot = -18.0420007178833
+928000  ekin = 2.57275295957812 |  erot = 2.50503787417693 | epot = -22.7397714760282 | etot = -17.6619806422732
+929000  ekin = 2.66131598383108 |  erot = 1.82871097568713 | epot = -22.7889092091996 | etot = -18.2988822496814
+930000  ekin = 2.41369096322635 |  erot = 2.00598415451171 | epot = -22.802343205586 | etot = -18.3826680878479
+931000  ekin = 3.02636364754007 |  erot = 2.115962250161 | epot = -22.7562575819635 | etot = -17.6139316842625
+932000  ekin = 2.34573343934799 |  erot = 1.88269819474441 | epot = -22.8028018252265 | etot = -18.5743701911341
+933000  ekin = 2.16951834533283 |  erot = 2.85677231086964 | epot = -22.8240172791919 | etot = -17.7977266229894
+934000  ekin = 2.17177152489559 |  erot = 2.1194660688678 | epot = -22.8652321779361 | etot = -18.5739945841727
+935000  ekin = 2.34485090948927 |  erot = 2.23417606918545 | epot = -22.85888707632 | etot = -18.2798600976452
+936000  ekin = 2.28188124919415 |  erot = 2.53015822921572 | epot = -22.9782518612072 | etot = -18.1662123827973
+937000  ekin = 2.3061925494295 |  erot = 2.82857457174385 | epot = -23.071665648819 | etot = -17.9368985276457
+938000  ekin = 2.44229226509271 |  erot = 2.00737414808353 | epot = -23.1363676072136 | etot = -18.6867011940373
+939000  ekin = 2.97744015155649 |  erot = 2.1021287084213 | epot = -23.1206613400026 | etot = -18.0410924800248
+940000  ekin = 3.74219661265262 |  erot = 2.68184060115531 | epot = -23.0494489680042 | etot = -16.6254117541962
+941000  ekin = 3.1130700754106 |  erot = 2.2870034463699 | epot = -22.9451834918749 | etot = -17.5451099700944
+942000  ekin = 3.46654816859628 |  erot = 1.87509182259239 | epot = -22.9048558084884 | etot = -17.5632158172997
+943000  ekin = 3.79224818385641 |  erot = 2.70927084823339 | epot = -22.8698482349086 | etot = -16.3683292028188
+944000  ekin = 2.65995525590795 |  erot = 2.74912726816423 | epot = -22.8317889960132 | etot = -17.422706471941
+945000  ekin = 2.54659137616624 |  erot = 2.02239421261018 | epot = -22.725938832337 | etot = -18.1569532435606
+946000  ekin = 2.46388617435412 |  erot = 1.67037983156324 | epot = -22.5545307163887 | etot = -18.4202647104713
+947000  ekin = 2.40803821488282 |  erot = 1.99424876436282 | epot = -22.4581247656853 | etot = -18.0558377864397
+948000  ekin = 3.53604042034895 |  erot = 2.57997877434838 | epot = -22.3226574127033 | etot = -16.206638218006
+949000  ekin = 2.98854271807069 |  erot = 2.434764866082 | epot = -22.1081978358246 | etot = -16.6848902516719
+950000  ekin = 1.85098760333696 |  erot = 3.0113849918017 | epot = -21.9481390655564 | etot = -17.0857664704178
+951000  ekin = 2.24140231384639 |  erot = 2.36101456496684 | epot = -21.9054305662226 | etot = -17.3030136874094
+952000  ekin = 2.1767459614223 |  erot = 1.66164476273624 | epot = -21.8857446244283 | etot = -18.0473539002697
+953000  ekin = 2.32434436644844 |  erot = 1.96780923551529 | epot = -21.864089307184 | etot = -17.5719357052203
+954000  ekin = 1.49071594272054 |  erot = 3.34931219540537 | epot = -21.7966718941878 | etot = -16.9566437560618
+955000  ekin = 1.88457697665867 |  erot = 2.69006961792184 | epot = -21.7221575712775 | etot = -17.147510976697
+956000  ekin = 1.69307087749046 |  erot = 2.16469646035311 | epot = -21.6721199805376 | etot = -17.814352642694
+957000  ekin = 1.73487330688787 |  erot = 1.64307450157792 | epot = -21.6559256952543 | etot = -18.2779778867885
+958000  ekin = 1.60385894866933 |  erot = 2.19168737006627 | epot = -21.6476897105175 | etot = -17.8521433917819
+959000  ekin = 2.59262245343361 |  erot = 2.48219361032086 | epot = -21.6596277279706 | etot = -16.5848116642161
+960000  ekin = 2.55386671368679 |  erot = 2.05771846301768 | epot = -21.6626200672138 | etot = -17.0510348905093
+961000  ekin = 2.27765806186204 |  erot = 2.17958354193562 | epot = -21.6544957188758 | etot = -17.1972541150782
+962000  ekin = 1.66004639932187 |  erot = 3.51004740828816 | epot = -21.6650529510449 | etot = -16.4949591434349
+963000  ekin = 1.98935936955203 |  erot = 1.50490949194663 | epot = -21.6088711497269 | etot = -18.1146022882282
+964000  ekin = 2.17983717879189 |  erot = 2.29031074234418 | epot = -21.5586262428098 | etot = -17.0884783216737
+965000  ekin = 2.10787439045543 |  erot = 2.3221077885109 | epot = -21.5497920382512 | etot = -17.1198098592849
+966000  ekin = 3.1408040905672 |  erot = 3.41823133718854 | epot = -21.5836404263088 | etot = -15.024604998553
+967000  ekin = 3.0568623124503 |  erot = 2.1733206632131 | epot = -21.5260931467358 | etot = -16.2959101710724
+968000  ekin = 2.05064192877792 |  erot = 2.14124924922397 | epot = -21.4479972163209 | etot = -17.256106038319
+969000  ekin = 2.21517858837652 |  erot = 2.21735686304378 | epot = -21.3822587820383 | etot = -16.949723330618
+970000  ekin = 2.44665062708039 |  erot = 2.63919176763313 | epot = -21.3192840477868 | etot = -16.2334416530733
+971000  ekin = 2.47241679333997 |  erot = 2.68621090896417 | epot = -21.3036698600044 | etot = -16.1450421577003
+972000  ekin = 3.18976408247808 |  erot = 2.45901954667695 | epot = -21.2523934460448 | etot = -15.6036098168898
+973000  ekin = 3.35475115149161 |  erot = 2.61012752320778 | epot = -21.183068859057 | etot = -15.2181901843576
+974000  ekin = 2.71127807449815 |  erot = 2.12974355852032 | epot = -21.0816906098712 | etot = -16.2406689768528
+975000  ekin = 1.81295894463494 |  erot = 2.0759564976921 | epot = -20.9964165264669 | etot = -17.1075010841398
+976000  ekin = 2.37619926790761 |  erot = 1.37981441384236 | epot = -20.8930101654836 | etot = -17.1369964837336
+977000  ekin = 2.85555210767404 |  erot = 3.03619369635208 | epot = -21.0095574945917 | etot = -15.1178116905656
+978000  ekin = 3.13849116757388 |  erot = 3.01118356119965 | epot = -21.0732326779663 | etot = -14.9235579491928
+979000  ekin = 3.64170438280054 |  erot = 2.4612126795782 | epot = -20.9593695826044 | etot = -14.8564525202257
+980000  ekin = 3.43680535726821 |  erot = 3.27333588575053 | epot = -20.9004670674903 | etot = -14.1903258244715
+981000  ekin = 2.95806185202903 |  erot = 2.46811293942083 | epot = -20.9868038459701 | etot = -15.5606290545202
+982000  ekin = 2.05823037945997 |  erot = 2.23573651589999 | epot = -21.0420814071854 | etot = -16.7481145118254
+983000  ekin = 2.5553610304344 |  erot = 1.97272050888114 | epot = -21.0434200461188 | etot = -16.5153385068032
+984000  ekin = 2.32140326985734 |  erot = 2.58284655378618 | epot = -21.0826601835729 | etot = -16.1784103599294
+985000  ekin = 2.30327577152247 |  erot = 3.01569210622987 | epot = -21.1731422974947 | etot = -15.8541744197424
+986000  ekin = 2.0247579133688 |  erot = 2.17885674714069 | epot = -21.2745593334952 | etot = -17.0709446729857
+987000  ekin = 2.38610984160001 |  erot = 1.60437579739602 | epot = -21.2569575649582 | etot = -17.2664719259622
+988000  ekin = 2.73926231299059 |  erot = 2.71146350841208 | epot = -21.1552791211025 | etot = -15.7045532996999
+989000  ekin = 2.26697151561908 |  erot = 2.87750604798637 | epot = -21.0937789068058 | etot = -15.9493013432004
+990000  ekin = 2.20943106152859 |  erot = 2.59684886899357 | epot = -21.0203331776818 | etot = -16.2140532471596
+991000  ekin = 2.18249266283082 |  erot = 2.54649657411172 | epot = -20.9130337682104 | etot = -16.1840445312679
+992000  ekin = 1.6979885228163 |  erot = 2.49592807829765 | epot = -20.97584958751 | etot = -16.781932986396
+993000  ekin = 1.37413745875443 |  erot = 1.97736806672932 | epot = -21.0653195519547 | etot = -17.713814026471
+994000  ekin = 1.46489942286098 |  erot = 2.9578292103502 | epot = -21.126186746174 | etot = -16.7034581129629
+995000  ekin = 2.313206084368 |  erot = 1.68064795849453 | epot = -21.1907262676309 | etot = -17.1968722247684
+996000  ekin = 2.91635623044139 |  erot = 2.86817278212845 | epot = -21.1749728841882 | etot = -15.3904438716184
+997000  ekin = 3.14117227050211 |  erot = 2.13892951607983 | epot = -21.1714996184258 | etot = -15.8913978318439
+998000  ekin = 2.24297046385175 |  erot = 3.02327291553881 | epot = -21.1032039558864 | etot = -15.8369605764958
+999000  ekin = 2.61553981530106 |  erot = 1.7387289184571 | epot = -21.0217257279766 | etot = -16.6674569942185
+1000000  ekin = 2.34012577497833 |  erot = 2.86436388995813 | epot = -21.0201566044041 | etot = -15.8156669394676
+ 1000000   0.10400559   -1.3746133  0.060853481   -1.1675019 0.00013752759 
+Loop time of 59.4195 on 4 procs for 1000000 steps with 16 atoms
+
+Performance: 14540.686 tau/day, 16829.497 timesteps/s
+96.3% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.0304     | 20.212     | 37.839     | 369.5 | 34.02
+Bond    | 0.12844    | 0.57006    | 0.95643    |  49.6 |  0.96
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 4.3935     | 5.5635     | 6.7052     |  44.2 |  9.36
+Output  | 2.3e-05    | 3.575e-05  | 4.1e-05    |   0.0 |  0.00
+Modify  | 0.3513     | 3.4695     | 6.4366     | 144.3 |  5.84
+Other   |            | 29.6       |            |       | 49.82
+
+Nlocal:    4 ave 8 max 0 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Nghost:    11 ave 14 max 8 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Neighs:    46 ave 89 max 0 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 184
+Ave neighs/atom = 11.5
+Ave special neighs/atom = 3.75
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:59
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1
deleted file mode 100644
index ba36d696fb..0000000000
--- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1
+++ /dev/null
@@ -1,178 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-variable number	equal 2
-variable ofreq	equal 1000
-variable efreq	equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary  p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex2
-  orthogonal box = (-20 -20 -20) to (20 20 20)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  16 atoms
-  reading velocities ...
-  16 velocities
-  16 ellipsoids
-  scanning bonds ...
-  2 = max bonds/atom
-  reading bonds ...
-  13 bonds
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-
-set atom * mass 3.1575
-  16 settings made for mass
-
-group all type 1 4
-16 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna2/fene
-bond_coeff * 2.0 0.25 0.7564
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
-pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna2/stk     seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna2/hbond   seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna2/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
-pair_coeff * * oxdna2/dh      0.1 1.0 0.815
-
-# NVE ensemble
-#fix 1 all nve/dot
-fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
-
-run 10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.6274
-  ghost atom cutoff = 2.6274
-  binsize = 1.3137, bins = 31 31 31
-  6 neighbor lists, perpetual/occasional/extra = 6 0 0
-  (1) pair oxdna2/excv, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-  (2) pair oxdna2/stk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (3) pair oxdna2/hbond, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (4) pair oxdna2/xstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) pair oxdna2/coaxstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (6) pair oxdna2/dh, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -1.5358787 0.0096742456   -1.5262045 -7.9568629e-05 
-1000  ekin = 1.54282272464468 |  erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817
-2000  ekin = 1.86109566690716 |  erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591
-3000  ekin = 2.68769182431188 |  erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324
-4000  ekin = 2.04710303757243 |  erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247
-5000  ekin = 1.77654023802719 |  erot = 2.534186505221 | epot = -24.1246365663843 | etot = -19.8139098231361
-6000  ekin = 3.12253137872527 |  erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.886310828178
-7000  ekin = 3.22418765752177 |  erot = 2.72037570174023 | epot = -23.9458569915548 | etot = -18.0012936322928
-8000  ekin = 2.83204202112963 |  erot = 2.67060276413777 | epot = -23.9211291529766 | etot = -18.4184843677092
-9000  ekin = 2.69585642754481 |  erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833
-10000  ekin = 2.66058119525512 |  erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884566
-   10000   0.11824805   -1.4953627  0.013284973   -1.3157914 -0.00012999454 
-Loop time of 0.32781 on 1 procs for 10000 steps with 16 atoms
-
-Performance: 26356.746 tau/day, 30505.493 timesteps/s
-99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.24211    | 0.24211    | 0.24211    |   0.0 | 73.86
-Bond    | 0.0075173  | 0.0075173  | 0.0075173  |   0.0 |  2.29
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0014515  | 0.0014515  | 0.0014515  |   0.0 |  0.44
-Output  | 5.4836e-06 | 5.4836e-06 | 5.4836e-06 |   0.0 |  0.00
-Modify  | 0.073331   | 0.073331   | 0.073331   |   0.0 | 22.37
-Other   |            | 0.003398   |            |       |  1.04
-
-Nlocal:    16 ave 16 max 16 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    116 ave 116 max 116 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 116
-Ave neighs/atom = 7.25
-Ave special neighs/atom = 3.75
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4
deleted file mode 100644
index 3237d4849e..0000000000
--- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4
+++ /dev/null
@@ -1,178 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-variable number	equal 2
-variable ofreq	equal 1000
-variable efreq	equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary  p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex2
-  orthogonal box = (-20 -20 -20) to (20 20 20)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  16 atoms
-  reading velocities ...
-  16 velocities
-  16 ellipsoids
-  scanning bonds ...
-  2 = max bonds/atom
-  reading bonds ...
-  13 bonds
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-
-set atom * mass 3.1575
-  16 settings made for mass
-
-group all type 1 4
-16 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna2/fene
-bond_coeff * 2.0 0.25 0.7564
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
-pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna2/stk     seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna2/hbond   seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna2/hbond   seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna2/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
-pair_coeff * * oxdna2/dh      0.1 1.0 0.815
-
-# NVE ensemble
-#fix 1 all nve/dot
-fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
-
-run 10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.6274
-  ghost atom cutoff = 2.6274
-  binsize = 1.3137, bins = 31 31 31
-  6 neighbor lists, perpetual/occasional/extra = 6 0 0
-  (1) pair oxdna2/excv, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-  (2) pair oxdna2/stk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (3) pair oxdna2/hbond, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (4) pair oxdna2/xstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) pair oxdna2/coaxstk, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-  (6) pair oxdna2/dh, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.959 | 8.142 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -1.5358787 0.0096742456   -1.5262045 -7.9568629e-05 
-1000  ekin = 1.34554291364716 |  erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698
-2000  ekin = 2.15972469811184 |  erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481
-3000  ekin = 3.26433550542939 |  erot = 2.76107866472085 | epot = -24.2947953202752 | etot = -18.269381150125
-4000  ekin = 1.9203212531997 |  erot = 2.13339438425299 | epot = -24.234098584123 | etot = -20.1803829466703
-5000  ekin = 1.35481075814721 |  erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963
-6000  ekin = 2.18974627635306 |  erot = 1.73271671162435 | epot = -24.1096616118305 | etot = -20.1871986238531
-7000  ekin = 2.65472853187395 |  erot = 1.73258720631296 | epot = -24.0561118130561 | etot = -19.6687960748691
-8000  ekin = 2.51192327964357 |  erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058
-9000  ekin = 2.24554900802464 |  erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658
-10000  ekin = 2.36227360512089 |  erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535
-   10000   0.10498994   -1.5020657  0.015857071   -1.3385665 -8.8930899e-05 
-Loop time of 0.291642 on 4 procs for 10000 steps with 16 atoms
-
-Performance: 29625.313 tau/day, 34288.557 timesteps/s
-96.6% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.0035026  | 0.1107     | 0.20674    |  28.3 | 37.96
-Bond    | 0.00062203 | 0.0029532  | 0.0049176  |   3.6 |  1.01
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.016712   | 0.018041   | 0.01914    |   0.7 |  6.19
-Output  | 5.0306e-05 | 5.424e-05  | 5.579e-05  |   0.0 |  0.02
-Modify  | 0.0013862  | 0.020914   | 0.039594   |  11.7 |  7.17
-Other   |            | 0.139      |            |       | 47.65
-
-Nlocal:    4 ave 8 max 0 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Nghost:    11 ave 14 max 8 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Neighs:    46 ave 89 max 0 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 184
-Ave neighs/atom = 11.5
-Ave special neighs/atom = 3.75
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3 b/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3
new file mode 100644
index 0000000000..bbd584163b
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3
@@ -0,0 +1,73 @@
+# LAMMPS data file
+10 atoms
+10 ellipsoids
+8 bonds
+
+4 atom types
+1 bond types
+
+# System size
+-20.000000 20.000000 xlo xhi
+-20.000000 20.000000 ylo yhi
+-20.000000 20.000000 zlo zhi
+
+Masses
+
+1 1.0
+2 1.0
+3 1.0
+4 1.0
+
+# Atom-ID, type, position, molecule-ID, ellipsoid flag, density
+Atoms
+
+1 1 -6.000000000000001e-01  0.000000000000000e+00  0.000000000000000e+00 1 1 1
+2 2 -4.860249842674776e-01 -3.518234140414736e-01  3.897628551303122e-01 1 1 1
+3 3 -1.874009511073395e-01 -5.699832309147915e-01  7.795257102606244e-01 1 1 1
+4 4  1.824198365552941e-01 -5.715968887521518e-01  1.169288565390937e+00 1 1 1
+5 1  4.829362784135484e-01 -3.560513319622209e-01  1.559051420521249e+00 1 1 1
+6 4 -4.829362784135484e-01  3.560513319622209e-01  1.559051420521249e+00 2 1 1
+7 1 -1.824198365552941e-01  5.715968887521516e-01  1.169288565390937e+00 2 1 1
+8 2  1.874009511073395e-01  5.699832309147913e-01  7.795257102606243e-01 2 1 1
+9 3  4.860249842674775e-01  3.518234140414733e-01  3.897628551303121e-01 2 1 1
+10 4  5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1
+
+# Atom-ID, translational velocity, angular momentum
+Velocities
+
+1  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+2  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+3  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+4  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+5  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+6  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+7  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+8  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+9  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+10  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+
+# Atom-ID, shape, quaternion
+Ellipsoids
+
+1  3.1622776601683795+00  3.1622776601683795+00  3.1622776601683795+00  1.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+2  3.1622776601683795+00  3.1622776601683795+00  3.1622776601683795+00  9.513258223252946e-01  0.000000000000000e+00  0.000000000000000e+00  3.081869234362515e-01
+3  3.1622776601683795+00  3.1622776601683795+00  3.1622776601683795+00  8.100416404457962e-01  0.000000000000000e+00  0.000000000000000e+00  5.863723567357894e-01
+4  3.1622776601683795+00  3.1622776601683795+00  3.1622776601683795+00  5.899012371043606e-01  0.000000000000000e+00  0.000000000000000e+00  8.074754054847398e-01
+5  3.1622776601683795+00  3.1622776601683795+00  3.1622776601683795+00  3.123349185122326e-01  0.000000000000000e+00  0.000000000000000e+00  9.499720515246527e-01
+6  3.1622776601683795+00  3.1622776601683795+00  3.1622776601683795+00  0.000000000000000e+00  9.499720515246527e-01 -3.123349185122326e-01 -0.000000000000000e+00
+7  3.1622776601683795+00  3.1622776601683795+00  3.1622776601683795+00  0.000000000000000e+00  8.074754054847401e-01 -5.899012371043604e-01  0.000000000000000e+00
+8  3.1622776601683795+00  3.1622776601683795+00  3.1622776601683795+00  0.000000000000000e+00  5.863723567357896e-01 -8.100416404457959e-01  0.000000000000000e+00
+9  3.1622776601683795+00  3.1622776601683795+00  3.1622776601683795+00 -0.000000000000000e+00 -3.081869234362514e-01  9.513258223252947e-01  0.000000000000000e+00
+10  3.1622776601683795+00  3.1622776601683795+00  3.1622776601683795+00 -0.000000000000000e+00  1.110223024625157e-16  1.000000000000000e+00 -0.000000000000000e+00
+
+# Bond topology
+Bonds
+
+1  1  1  2
+2  1  2  3
+3  1  3  4
+4  1  4  5
+5  1  6  7
+6  1  7  8
+7  1  8  9
+8  1  9  10
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3
new file mode 100644
index 0000000000..51d6334f55
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3
@@ -0,0 +1,79 @@
+variable number	equal 1
+variable ofreq	equal 1000
+variable efreq	equal 1000
+variable T      equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex3
+
+set atom * mass 1.0
+
+group all type 1 4
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk     seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/hbond   seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna2/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 
+pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
+pair_coeff * * oxdna2/dh      ${T} 1.0 0.815
+
+# NVE ensemble
+fix 1 all nve/dot
+#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
+
+run 1000000
+
+#write_restart config.${number}.*
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1
new file mode 100644
index 0000000000..6b8b7161d5
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1
@@ -0,0 +1,1172 @@
+LAMMPS (18 Jun 2019)
+variable number	equal 1
+variable ofreq	equal 1000
+variable efreq	equal 1000
+variable T      equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex3
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  10 atoms
+  reading velocities ...
+  10 velocities
+  10 ellipsoids
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  8 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  2 = max # of 1-4 neighbors
+  4 = max # of special neighbors
+  special bonds CPU = 0.000113 secs
+  read_data CPU = 0.00275 secs
+
+set atom * mass 1.0
+  10 settings made for mass
+
+group all type 1 4
+10 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk     seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/stk     seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/hbond   seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna2/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
+pair_coeff * * oxdna2/dh      ${T} 1.0 0.815
+pair_coeff * * oxdna2/dh      0.1 1.0 0.815
+
+# NVE ensemble
+fix 1 all nve/dot
+#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
+
+run 1000000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.6274
+  ghost atom cutoff = 2.6274
+  binsize = 1.3137, bins = 31 31 31
+  6 neighbor lists, perpetual/occasional/extra = 6 0 0
+  (1) pair oxdna2/excv, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+  (2) pair oxdna2/stk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna2/hbond, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna2/xstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna2/coaxstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (6) pair oxdna2/dh, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -1.4720158  0.009525411   -1.4624904 3.1370518e-06 
+1000  ekin = 0.00366431201929618 |  erot = 0.00193726360267488 | epot = -14.630505317301 | etot = -14.624903741679
+2000  ekin = 0.0144775076075466 |  erot = 0.00770914672938582 | epot = -14.6470903960565 | etot = -14.6249037417196
+3000  ekin = 0.0319122186081549 |  erot = 0.0171972328649101 | epot = -14.6740131932573 | etot = -14.6249037417842
+4000  ekin = 0.0551283043509704 |  erot = 0.0302085305548002 | epot = -14.7102405767754 | etot = -14.6249037418696
+5000  ekin = 0.0830285165715823 |  erot = 0.0464820547541705 | epot = -14.7544143132963 | etot = -14.6249037419705
+6000  ekin = 0.114331121546757 |  erot = 0.0656980211282096 | epot = -14.8049328847556 | etot = -14.6249037420806
+7000  ekin = 0.147653866561892 |  erot = 0.0874894888755386 | epot = -14.860047097631 | etot = -14.6249037421936
+8000  ekin = 0.181602099560207 |  erot = 0.111456095727703 | epot = -14.9179619375911 | etot = -14.6249037423032
+9000  ekin = 0.214852894725919 |  erot = 0.137179311245174 | epot = -14.9769359483746 | etot = -14.6249037424035
+10000  ekin = 0.246227151956033 |  erot = 0.164238435218395 | epot = -15.0353693296648 | etot = -14.6249037424904
+11000  ekin = 0.274743080419051 |  erot = 0.192226420003239 | epot = -15.0918732429829 | etot = -14.6249037425607
+12000  ekin = 0.2996471417657 |  erot = 0.220764512146651 | epot = -15.1453153965252 | etot = -14.6249037426128
+13000  ekin = 0.320421918860966 |  erot = 0.249514690530541 | epot = -15.1948403520385 | etot = -14.624903742647
+14000  ekin = 0.33677373488436 |  erot = 0.27818893373049 | epot = -15.2398664112793 | etot = -14.6249037426645
+15000  ekin = 0.348605413762901 |  erot = 0.306554508009418 | epot = -15.2800636644399 | etot = -14.6249037426675
+16000  ekin = 0.355980829097854 |  erot = 0.334434770083744 | epot = -15.3153193418402 | etot = -14.6249037426586
+17000  ekin = 0.35908770105941 |  erot = 0.361705441666512 | epot = -15.3456968853664 | etot = -14.6249037426405
+18000  ekin = 0.358203710992239 |  erot = 0.388286889516313 | epot = -15.3713943431242 | etot = -14.6249037426156
+19000  ekin = 0.353668912555234 |  erot = 0.414133518537107 | epot = -15.3927061736788 | etot = -14.6249037425864
+20000  ekin = 0.345865220775291 |  erot = 0.439221805285432 | epot = -15.4099907686153 | etot = -14.6249037425546
+21000  ekin = 0.335201981146472 |  erot = 0.463538642606515 | epot = -15.4236443662748 | etot = -14.6249037425218
+22000  ekin = 0.322105588834903 |  erot = 0.487071492273063 | epot = -15.4340808235971 | etot = -14.6249037424892
+23000  ekin = 0.307010918596165 |  erot = 0.509801406229371 | epot = -15.4417160672832 | etot = -14.6249037424577
+24000  ekin = 0.290352786033169 |  erot = 0.531699400501692 | epot = -15.446955928963 | etot = -14.6249037424281
+25000  ekin = 0.272556500902037 |  erot = 0.552726088759198 | epot = -15.4501863320622 | etot = -14.624903742401
+26000  ekin = 0.254027484079049 |  erot = 0.572834017299018 | epot = -15.4517652437547 | etot = -14.6249037423766
+27000  ekin = 0.23514066521633 |  erot = 0.591971851501221 | epot = -15.4520162590729 | etot = -14.6249037423553
+28000  ekin = 0.216230835846198 |  erot = 0.610089455964333 | epot = -15.4512240341478 | etot = -14.6249037423373
+29000  ekin = 0.197585285158555 |  erot = 0.627142960082633 | epot = -15.4496319875635 | etot = -14.6249037423223
+30000  ekin = 0.179439940173318 |  erot = 0.643099062793407 | epot = -15.4474427452769 | etot = -14.6249037423102
+31000  ekin = 0.161979935826124 |  erot = 0.657938056392308 | epot = -15.4448217345186 | etot = -14.6249037423001
+32000  ekin = 0.145345108983022 |  erot = 0.671655297433962 | epot = -15.4419041487086 | etot = -14.6249037422916
+33000  ekin = 0.12964040034519 |  erot = 0.684261083518556 | epot = -15.4388052261475 | etot = -14.6249037422838
+34000  ekin = 0.114950474500008 |  erot = 0.695779112936504 | epot = -15.4356333297121 | etot = -14.6249037422756
+35000  ekin = 0.10135710346033 |  erot = 0.706243888527894 | epot = -15.4325047342544 | etot = -14.6249037422662
+36000  ekin = 0.088957633457107 |  erot = 0.715697403164625 | epot = -15.4295587788764 | etot = -14.6249037422546
+37000  ekin = 0.0778817390290652 |  erot = 0.72418563863568 | epot = -15.4269711199052 | etot = -14.6249037422404
+38000  ekin = 0.068303709154812 |  erot = 0.731755309647473 | epot = -15.4249627610255 | etot = -14.6249037422232
+39000  ekin = 0.0604476327394706 |  erot = 0.738451228922909 | epot = -15.4238026038659 | etot = -14.6249037422035
+40000  ekin = 0.0545835914676979 |  erot = 0.7443145576821 | epot = -15.4238018913318 | etot = -14.624903742182
+41000  ekin = 0.0510142787133839 |  erot = 0.749382063190735 | epot = -15.4253000840641 | etot = -14.6249037421599
+42000  ekin = 0.0500531571157636 |  erot = 0.753686350478931 | epot = -15.428643249734 | etot = -14.6249037421393
+43000  ekin = 0.0519969858278391 |  erot = 0.757256889238991 | epot = -15.4341576171885 | etot = -14.6249037421217
+44000  ekin = 0.0570968352184469 |  erot = 0.760121540481399 | epot = -15.4421221178085 | etot = -14.6249037421087
+45000  ekin = 0.065532155346979 |  erot = 0.762308219230476 | epot = -15.4527441166789 | etot = -14.6249037421014
+46000  ekin = 0.077391880036746 |  erot = 0.763846321567568 | epot = -15.4661419437049 | etot = -14.6249037421006
+47000  ekin = 0.0926650518887463 |  erot = 0.764767599959976 | epot = -15.4823363939546 | etot = -14.6249037421059
+48000  ekin = 0.111241466891021 |  erot = 0.76510628368957 | epot = -15.5012514926977 | etot = -14.6249037421171
+49000  ekin = 0.132920935183101 |  erot = 0.764898395951945 | epot = -15.5227230732685 | etot = -14.6249037421334
+50000  ekin = 0.157428432862297 |  erot = 0.764180392178817 | epot = -15.5465125671951 | etot = -14.624903742154
+51000  ekin = 0.184431879186394 |  erot = 0.762987403181186 | epot = -15.5723230245453 | etot = -14.6249037421777
+52000  ekin = 0.213559336999611 |  erot = 0.761351471408957 | epot = -15.5998145506125 | etot = -14.6249037422039
+53000  ekin = 0.244412677541745 |  erot = 0.759300175100897 | epot = -15.6286165948748 | etot = -14.6249037422322
+54000  ekin = 0.276574826726797 |  erot = 0.756855909736049 | epot = -15.6583344787255 | etot = -14.6249037422626
+55000  ekin = 0.30960770869724 |  erot = 0.754035838659133 | epot = -15.6885472896526 | etot = -14.6249037422962
+56000  ekin = 0.343038597242155 |  erot = 0.750852192167397 | epot = -15.7187945317444 | etot = -14.6249037423348
+57000  ekin = 0.376334705011604 |  erot = 0.747312289063754 | epot = -15.7485507364561 | etot = -14.6249037423808
+58000  ekin = 0.408870193943412 |  erot = 0.743417624903535 | epot = -15.7771915612832 | etot = -14.6249037424363
+59000  ekin = 0.439895666476021 |  erot = 0.739161690570186 | epot = -15.803961099549 | etot = -14.6249037425028
+60000  ekin = 0.468524372325726 |  erot = 0.734526514748657 | epot = -15.8279546296536 | etot = -14.6249037425792
+61000  ekin = 0.493750804630799 |  erot = 0.729479048550173 | epot = -15.8481335958428 | etot = -14.6249037426618
+62000  ekin = 0.514511417905549 |  erot = 0.723968952963015 | epot = -15.8633841136119 | etot = -14.6249037427433
+63000  ekin = 0.529785687820656 |  erot = 0.717929490923262 | epot = -15.8726189215586 | etot = -14.6249037428146
+64000  ekin = 0.538722043349821 |  erot = 0.711282639870032 | epot = -15.874908426086 | etot = -14.6249037428661
+65000  ekin = 0.540763046401741 |  erot = 0.703948378732647 | epot = -15.8696151680245 | etot = -14.6249037428901
+66000  ekin = 0.535742115226795 |  erot = 0.69585678068686 | epot = -15.856502638796 | etot = -14.6249037428824
+67000  ekin = 0.523930969354056 |  erot = 0.686960578434575 | epot = -15.8357952906315 | etot = -14.6249037428429
+68000  ekin = 0.506029704478054 |  erot = 0.677245632040232 | epot = -15.8081790792936 | etot = -14.6249037427753
+69000  ekin = 0.483104826199992 |  erot = 0.666737270644537 | epot = -15.774745839531 | etot = -14.6249037426865
+70000  ekin = 0.456490218293252 |  erot = 0.655501536743317 | epot = -15.7368954976212 | etot = -14.6249037425847
+71000  ekin = 0.427669918862549 |  erot = 0.643641521526345 | epot = -15.6962151828672 | etot = -14.6249037424783
+72000  ekin = 0.398160338931557 |  erot = 0.631289876691081 | epot = -15.654353957998 | etot = -14.6249037423754
+73000  ekin = 0.369405258276815 |  erot = 0.618599034382849 | epot = -15.6129080349415 | etot = -14.6249037422819
+74000  ekin = 0.342691749042209 |  erot = 0.605730669564501 | epot = -15.5733261608092 | etot = -14.6249037422025
+75000  ekin = 0.31909052680686 |  erot = 0.59284563490598 | epot = -15.5368399038529 | etot = -14.62490374214
+76000  ekin = 0.299420611427412 |  erot = 0.580095163563671 | epot = -15.5044195170868 | etot = -14.6249037420957
+77000  ekin = 0.284235504574989 |  erot = 0.567613716752661 | epot = -15.4767529633973 | etot = -14.6249037420697
+78000  ekin = 0.273826140866561 |  erot = 0.555513536864305 | epot = -15.454243419792 | etot = -14.6249037420611
+79000  ekin = 0.268234635497613 |  erot = 0.54388078034572 | epot = -15.4370191579124 | etot = -14.624903742069
+80000  ekin = 0.267272602906451 |  erot = 0.532773036269929 | epot = -15.4249493812687 | etot = -14.6249037420923
+81000  ekin = 0.270538934182559 |  erot = 0.522218059775773 | epot = -15.4176607360884 | etot = -14.6249037421301
+82000  ekin = 0.277434574359295 |  erot = 0.512213638248342 | epot = -15.4145519547894 | etot = -14.6249037421818
+83000  ekin = 0.287175732620333 |  erot = 0.50272864056942 | epot = -15.414808115436 | etot = -14.6249037422462
+84000  ekin = 0.298811175848678 |  erot = 0.493705451301681 | epot = -15.4174203694717 | etot = -14.6249037423214
+85000  ekin = 0.311252369949697 |  erot = 0.485064122067565 | epot = -15.4212202344211 | etot = -14.6249037424038
+86000  ekin = 0.323325626375984 |  erot = 0.476708618161036 | epot = -15.424937987025 | etot = -14.624903742488
+87000  ekin = 0.333851795518747 |  erot = 0.468535420697862 | epot = -15.4272909587828 | etot = -14.6249037425662
+88000  ekin = 0.341751109758396 |  erot = 0.460444399763919 | epot = -15.427099252152 | etot = -14.6249037426296
+89000  ekin = 0.346159825920001 |  erot = 0.452351304178873 | epot = -15.4234148727693 | etot = -14.6249037426704
+90000  ekin = 0.346534667470265 |  erot = 0.444200535918399 | epot = -15.4156389460718 | etot = -14.6249037426831
+91000  ekin = 0.342715665475867 |  erot = 0.435976333753397 | epot = -15.4035957418967 | etot = -14.6249037426674
+92000  ekin = 0.3349227158513 |  erot = 0.427710377227648 | epot = -15.3875368357071 | etot = -14.6249037426282
+93000  ekin = 0.323677844433752 |  erot = 0.419484336039963 | epot = -15.3680659230484 | etot = -14.6249037425747
+94000  ekin = 0.30966978292125 |  erot = 0.411426964072553 | epot = -15.3460004895119 | etot = -14.6249037425181
+95000  ekin = 0.293600014861622 |  erot = 0.403706586473099 | epot = -15.3222103438021 | etot = -14.6249037424674
+96000  ekin = 0.276058284884091 |  erot = 0.396520701306161 | epot = -15.2974827286175 | etot = -14.6249037424272
+97000  ekin = 0.25746445629565 |  erot = 0.390084510982946 | epot = -15.2724527096753 | etot = -14.6249037423967
+98000  ekin = 0.238086767082953 |  erot = 0.384619533405539 | epot = -15.2476100428595 | etot = -14.624903742371
+99000  ekin = 0.218116994125883 |  erot = 0.380342481668092 | epot = -15.2233632181382 | etot = -14.6249037423442
+100000  ekin = 0.197764845956536 |  erot = 0.377453964065333 | epot = -15.2001225523339 | etot = -14.624903742312
+101000  ekin = 0.177333852671335 |  erot = 0.376126621697227 | epot = -15.1783642166414 | etot = -14.6249037422728
+102000  ekin = 0.157255732179445 |  erot = 0.376493003927733 | epot = -15.1586524783356 | etot = -14.6249037422284
+103000  ekin = 0.138079925448889 |  erot = 0.378634329970018 | epot = -15.1416179976015 | etot = -14.6249037421826
+104000  ekin = 0.120430234291316 |  erot = 0.382571791335251 | epot = -15.1279057677665 | etot = -14.6249037421399
+105000  ekin = 0.10494672239352 |  erot = 0.388261944551333 | epot = -15.118112409049 | etot = -14.6249037421041
+106000  ekin = 0.0922291289493497 |  erot = 0.395597086392468 | epot = -15.11272995742 | etot = -14.6249037420782
+107000  ekin = 0.0827918191991084 |  erot = 0.404410579138465 | epot = -15.112106140401 | etot = -14.6249037420634
+108000  ekin = 0.0770336430609741 |  erot = 0.414486225075992 | epot = -15.116423610197 | etot = -14.62490374206
+109000  ekin = 0.075221312117861 |  erot = 0.425570202879186 | epot = -15.1256952570646 | etot = -14.6249037420675
+110000  ekin = 0.0774826364247882 |  erot = 0.437383858086522 | epot = -15.1397702365965 | etot = -14.6249037420852
+111000  ekin = 0.0838057148048547 |  erot = 0.449635759436015 | epot = -15.1583452163526 | etot = -14.6249037421117
+112000  ekin = 0.0940411317710077 |  erot = 0.462031808376879 | epot = -15.1809766822946 | etot = -14.6249037421467
+113000  ekin = 0.107905661684195 |  erot = 0.474282718869093 | epot = -15.2070921227426 | etot = -14.6249037421893
+114000  ekin = 0.124987416380568 |  erot = 0.486108767327343 | epot = -15.2359999259468 | etot = -14.6249037422389
+115000  ekin = 0.14475347442169 |  erot = 0.497242253023055 | epot = -15.2668994697394 | etot = -14.6249037422947
+116000  ekin = 0.166561593123301 |  erot = 0.507428522971045 | epot = -15.2988938584499 | etot = -14.6249037423555
+117000  ekin = 0.189677527330859 |  erot = 0.516426638198687 | epot = -15.3310079079495 | etot = -14.6249037424199
+118000  ekin = 0.213298790897302 |  erot = 0.524010758771369 | epot = -15.3622132921543 | etot = -14.6249037424857
+119000  ekin = 0.23658457696156 |  erot = 0.529973112381439 | epot = -15.3914614318934 | etot = -14.6249037425504
+120000  ekin = 0.25869030185824 |  erot = 0.534129034925715 | epot = -15.4177230793952 | etot = -14.6249037426113
+121000  ekin = 0.278804196532859 |  erot = 0.536324108799716 | epot = -15.4400320479982 | etot = -14.6249037426656
+122000  ekin = 0.296182819519396 |  erot = 0.536442962870823 | epot = -15.4575295251008 | etot = -14.6249037427106
+123000  ekin = 0.310182446405815 |  erot = 0.534418915104236 | epot = -15.4695051042542 | etot = -14.6249037427442
+124000  ekin = 0.320283972930007 |  erot = 0.530243389137678 | epot = -15.4754311048322 | etot = -14.6249037427645
+125000  ekin = 0.326110081462184 |  erot = 0.523973945236141 | epot = -15.474987769469 | etot = -14.6249037427707
+126000  ekin = 0.327434709614433 |  erot = 0.515739832556637 | epot = -15.4680782849335 | etot = -14.6249037427625
+127000  ekin = 0.324186046690112 |  erot = 0.505744172152634 | epot = -15.4548339615826 | etot = -14.6249037427399
+128000  ekin = 0.316445106703942 |  erot = 0.49426218578474 | epot = -15.4356110351922 | etot = -14.6249037427035
+129000  ekin = 0.304442167762443 |  erot = 0.481635256753056 | epot = -15.4109811671698 | etot = -14.6249037426543
+130000  ekin = 0.288552887156219 |  erot = 0.468261006625427 | epot = -15.381717636375 | etot = -14.6249037425933
+131000  ekin = 0.269294696165104 |  erot = 0.454579955598623 | epot = -15.3487783942857 | etot = -14.624903742522
+132000  ekin = 0.247322351785515 |  erot = 0.44105966132284 | epot = -15.3132857555502 | etot = -14.6249037424419
+133000  ekin = 0.223419723871429 |  erot = 0.428177456066543 | epot = -15.276500922293 | etot = -14.6249037423551
+134000  ekin = 0.198483666316777 |  erot = 0.416402982921072 | epot = -15.2397903915022 | etot = -14.6249037422644
+135000  ekin = 0.173495806295108 |  erot = 0.40618164100245 | epot = -15.2045811894712 | etot = -14.6249037421736
+136000  ekin = 0.149479658252647 |  erot = 0.397919790440824 | epot = -15.1723031907806 | etot = -14.6249037420871
+137000  ekin = 0.127443476996608 |  erot = 0.391972186713592 | epot = -15.1443194057199 | etot = -14.6249037420097
+138000  ekin = 0.10831297052536 |  erot = 0.388631700836367 | epot = -15.1218484133082 | etot = -14.6249037419464
+139000  ekin = 0.0928612988418002 |  erot = 0.388121053034821 | epot = -15.1058860937783 | etot = -14.6249037419017
+140000  ekin = 0.0816456573910084 |  erot = 0.390586148388801 | epot = -15.0971355476587 | etot = -14.6249037418789
+141000  ekin = 0.0749596349872437 |  erot = 0.396090706683564 | epot = -15.0959540835505 | etot = -14.6249037418797
+142000  ekin = 0.0728085537690405 |  erot = 0.404612196534891 | epot = -15.1023244922084 | etot = -14.6249037419044
+143000  ekin = 0.0749117535383842 |  erot = 0.416039504837645 | epot = -15.1158550003269 | etot = -14.6249037419509
+144000  ekin = 0.0807320498020964 |  erot = 0.43017313668478 | epot = -15.1358089285024 | etot = -14.6249037420156
+145000  ekin = 0.08952902558338 |  erot = 0.446728893938156 | epot = -15.1611616616151 | etot = -14.6249037420935
+146000  ekin = 0.100429851263191 |  erot = 0.465345829669622 | epot = -15.1906794231115 | etot = -14.6249037421787
+147000  ekin = 0.112509264558581 |  erot = 0.485598823528122 | epot = -15.2230118303515 | etot = -14.6249037422648
+148000  ekin = 0.124869425792591 |  erot = 0.507015469189552 | epot = -15.2567886373282 | etot = -14.6249037423461
+149000  ekin = 0.136710750658436 |  erot = 0.529096273051187 | epot = -15.290710766127 | etot = -14.6249037424174
+150000  ekin = 0.147386480806171 |  erot = 0.551336607352345 | epot = -15.323626830634 | etot = -14.6249037424755
+151000  ekin = 0.156436378416032 |  erot = 0.573248570645276 | epot = -15.3545886915794 | etot = -14.6249037425181
+152000  ekin = 0.163597998371653 |  erot = 0.594380933602923 | epot = -15.3828826745196 | etot = -14.624903742545
+153000  ekin = 0.168796920199611 |  erot = 0.614335653334474 | epot = -15.4080363160912 | etot = -14.6249037425571
+154000  ekin = 0.172119667637745 |  erot = 0.63277992909172 | epot = -15.4298033392862 | etot = -14.6249037425567
+155000  ekin = 0.173774602206285 |  erot = 0.649453329865168 | epot = -15.448131674618 | etot = -14.6249037425466
+156000  ekin = 0.174046854480021 |  erot = 0.664170048550552 | epot = -15.4631206455605 | etot = -14.62490374253
+157000  ekin = 0.173253451016122 |  erot = 0.676816762702534 | epot = -15.4749739562284 | etot = -14.6249037425097
+158000  ekin = 0.171704281293749 |  erot = 0.687346881268012 | epot = -15.48395490505 | etot = -14.6249037424883
+159000  ekin = 0.169673443699862 |  erot = 0.695772131173121 | epot = -15.4903493173403 | etot = -14.6249037424673
+160000  ekin = 0.167383826014546 |  erot = 0.702152502586509 | epot = -15.4944400710487 | etot = -14.6249037424476
+161000  ekin = 0.165005624031702 |  erot = 0.706585545944493 | epot = -15.4964949124054 | etot = -14.6249037424292
+162000  ekin = 0.162667154471752 |  erot = 0.709195914790859 | epot = -15.4967668116741 | etot = -14.6249037424115
+163000  ekin = 0.160474189581485 |  erot = 0.710125892129829 | epot = -15.4955038241048 | etot = -14.6249037423935
+164000  ekin = 0.158532578972596 |  erot = 0.709527441008927 | epot = -15.4929637623557 | etot = -14.6249037423742
+165000  ekin = 0.156968465370669 |  erot = 0.707556101121189 | epot = -15.4894283088449 | etot = -14.624903742353
+166000  ekin = 0.155941053191124 |  erot = 0.704366832058078 | epot = -15.4852116275794 | etot = -14.6249037423302
+167000  ekin = 0.155644496809548 |  erot = 0.700111698658369 | epot = -15.4806599377741 | etot = -14.6249037423062
+168000  ekin = 0.156297672988182 |  erot = 0.694939119112873 | epot = -15.4761405343834 | etot = -14.6249037422823
+169000  ekin = 0.158122923325456 |  erot = 0.688994262094025 | epot = -15.4720209276801 | etot = -14.6249037422606
+170000  ekin = 0.161316852937676 |  erot = 0.682420091513849 | epot = -15.4686406866943 | etot = -14.6249037422428
+171000  ekin = 0.166017619146822 |  erot = 0.675358520304806 | epot = -15.4662798816825 | etot = -14.6249037422309
+172000  ekin = 0.172273671159511 |  erot = 0.667951149520835 | epot = -15.4651285629069 | etot = -14.6249037422266
+173000  ekin = 0.180018623556049 |  erot = 0.660339136127854 | epot = -15.4652615019149 | etot = -14.624903742231
+174000  ekin = 0.189056055744924 |  erot = 0.65266185183192 | epot = -15.4666216498214 | etot = -14.6249037422445
+175000  ekin = 0.199056860650113 |  erot = 0.645054167286172 | epot = -15.4690147702031 | etot = -14.6249037422668
+176000  ekin = 0.209570701317552 |  erot = 0.637642422787005 | epot = -15.4721168664013 | etot = -14.6249037422967
+177000  ekin = 0.220052442974625 |  erot = 0.630539423737628 | epot = -15.4754956090443 | etot = -14.6249037423321
+178000  ekin = 0.229904071991194 |  erot = 0.623839102439311 | epot = -15.4786469168001 | etot = -14.6249037423696
+179000  ekin = 0.238532114427982 |  erot = 0.617611757777875 | epot = -15.4810476146108 | etot = -14.624903742405
+180000  ekin = 0.245419064060292 |  erot = 0.611900922402653 | epot = -15.4822237288957 | etot = -14.6249037424328
+181000  ekin = 0.250203926055771 |  erot = 0.606722796615248 | epot = -15.4818304651186 | etot = -14.6249037424476
+182000  ekin = 0.252761402919565 |  erot = 0.602068750131856 | epot = -15.4797338954959 | etot = -14.6249037424445
+183000  ekin = 0.253262634974054 |  erot = 0.597910660168588 | epot = -15.4760770375641 | etot = -14.6249037424214
+184000  ekin = 0.252195762131878 |  erot = 0.594208023726969 | epot = -15.4713075282387 | etot = -14.6249037423799
+185000  ekin = 0.250326113306321 |  erot = 0.59091517967259 | epot = -15.4661450353052 | etot = -14.6249037423263
+186000  ekin = 0.248586758541649 |  erot = 0.587986907734566 | epot = -15.4614774085478 | etot = -14.6249037422716
+187000  ekin = 0.247909630265846 |  erot = 0.585381224303701 | epot = -15.4581945967982 | etot = -14.6249037422286
+188000  ekin = 0.2490290523945 |  erot = 0.583059148733781 | epot = -15.4569919433378 | etot = -14.6249037422095
+189000  ekin = 0.252303803181127 |  erot = 0.580982165409763 | epot = -15.4581897108128 | etot = -14.6249037422219
+190000  ekin = 0.25760376351551 |  erot = 0.579108718145144 | epot = -15.4616162239281 | etot = -14.6249037422675
+191000  ekin = 0.264292655598098 |  erot = 0.577391223758838 | epot = -15.4665876216975 | etot = -14.6249037423406
+192000  ekin = 0.271315385056409 |  erot = 0.575774831089113 | epot = -15.4719939585751 | etot = -14.6249037424296
+193000  ekin = 0.277374539132748 |  erot = 0.574198584868256 | epot = -15.4764768665202 | etot = -14.6249037425192
+194000  ekin = 0.281161076019677 |  erot = 0.572598913484698 | epot = -15.478663732098 | etot = -14.6249037425936
+195000  ekin = 0.281592637347121 |  erot = 0.570914645865623 | epot = -15.4774110258523 | etot = -14.6249037426396
+196000  ekin = 0.278011867235596 |  erot = 0.569092314484759 | epot = -15.4720079243693 | etot = -14.624903742649
+197000  ekin = 0.270307527592762 |  erot = 0.567090473639989 | epot = -15.4623017438531 | etot = -14.6249037426204
+198000  ekin = 0.258940359975855 |  erot = 0.564882125458807 | epot = -15.4487262279927 | etot = -14.6249037425581
+199000  ekin = 0.244877476699234 |  erot = 0.562454912721902 | epot = -15.4322361318925 | etot = -14.6249037424713
+200000  ekin = 0.229456931018641 |  erot = 0.559809284042077 | epot = -15.4141699574324 | etot = -14.6249037423716
+201000  ekin = 0.214214012278847 |  erot = 0.556955381706859 | epot = -15.3960731362566 | etot = -14.6249037422709
+202000  ekin = 0.200701376135036 |  erot = 0.553909032488863 | epot = -15.3795141508034 | etot = -14.6249037421795
+203000  ekin = 0.190329688710817 |  erot = 0.550687503827512 | epot = -15.3659209346435 | etot = -14.6249037421052
+204000  ekin = 0.184246973275337 |  erot = 0.547306655840007 | epot = -15.356457371168 | etot = -14.6249037420527
+205000  ekin = 0.183262973705813 |  erot = 0.543779043729278 | epot = -15.3519457594592 | etot = -14.6249037420241
+206000  ekin = 0.187816949073515 |  erot = 0.540113432736619 | epot = -15.3528341238291 | etot = -14.624903742019
+207000  ekin = 0.197980929490512 |  erot = 0.536315658388676 | epot = -15.3592003299145 | etot = -14.6249037420353
+208000  ekin = 0.213487612677366 |  erot = 0.53239049820727 | epot = -15.3707818529549 | etot = -14.6249037420703
+209000  ekin = 0.233772362712521 |  erot = 0.528344018725095 | epot = -15.3870201235584 | etot = -14.6249037421208
+210000  ekin = 0.258021408692355 |  erot = 0.524185756556833 | epot = -15.4071109074329 | etot = -14.6249037421837
+211000  ekin = 0.285222208429996 |  erot = 0.519930104708342 | epot = -15.4300560553942 | etot = -14.6249037422558
+212000  ekin = 0.314215813604987 |  erot = 0.515596398128489 | epot = -15.454715954067 | etot = -14.6249037423335
+213000  ekin = 0.343753634043937 |  erot = 0.511207450608882 | epot = -15.4798648270658 | etot = -14.624903742413
+214000  ekin = 0.372561594270316 |  erot = 0.506786560075337 | epot = -15.5042518968352 | etot = -14.6249037424895
+215000  ekin = 0.399412456462858 |  erot = 0.502353347158712 | epot = -15.5266695461799 | etot = -14.6249037425583
+216000  ekin = 0.423202666203616 |  erot = 0.497919155944113 | epot = -15.5460255647623 | etot = -14.6249037426146
+217000  ekin = 0.443025226540025 |  erot = 0.493483013679004 | epot = -15.5614119828738 | etot = -14.6249037426548
+218000  ekin = 0.458227302378849 |  erot = 0.489029294856436 | epot = -15.5721603399122 | etot = -14.6249037426769
+219000  ekin = 0.46844301918404 |  erot = 0.484528125251435 | epot = -15.5778748871159 | etot = -14.6249037426804
+220000  ekin = 0.473598483116685 |  erot = 0.479939108990801 | epot = -15.5784413347739 | etot = -14.6249037426664
+221000  ekin = 0.473894168318713 |  erot = 0.475218183432529 | epot = -15.5740160943878 | etot = -14.6249037426366
+222000  ekin = 0.46977401404952 |  erot = 0.470326483973494 | epot = -15.565004240616 | etot = -14.624903742593
+223000  ekin = 0.461887320397438 |  erot = 0.465239349169368 | epot = -15.552030412105 | etot = -14.6249037425382
+224000  ekin = 0.45104133642262 |  erot = 0.459953336121611 | epot = -15.5358984150202 | etot = -14.624903742476
+225000  ekin = 0.438137198422833 |  erot = 0.454489515561399 | epot = -15.5175304563959 | etot = -14.6249037424116
+226000  ekin = 0.424086332826247 |  erot = 0.448892294163513 | epot = -15.4978823693413 | etot = -14.6249037423516
+227000  ekin = 0.409717105195145 |  erot = 0.443224250669953 | epot = -15.4778450981665 | etot = -14.6249037423014
+228000  ekin = 0.395692916861505 |  erot = 0.437558473222737 | epot = -15.4581551323492 | etot = -14.6249037422649
+229000  ekin = 0.382463318564619 |  erot = 0.431970318931211 | epot = -15.4393373797385 | etot = -14.6249037422426
+230000  ekin = 0.370258116730603 |  erot = 0.426530223272752 | epot = -15.421692082236 | etot = -14.6249037422326
+231000  ekin = 0.359118625017489 |  erot = 0.421298440292615 | epot = -15.4053208075415 | etot = -14.6249037422314
+232000  ekin = 0.348949729121418 |  erot = 0.416321816462733 | epot = -15.3901752878198 | etot = -14.6249037422357
+233000  ekin = 0.339575284188205 |  erot = 0.411632247273789 | epot = -15.3761112737045 | etot = -14.6249037422425
+234000  ekin = 0.330784909163314 |  erot = 0.407246384303571 | epot = -15.362935035717 | etot = -14.6249037422501
+235000  ekin = 0.322367248495157 |  erot = 0.403166248673602 | epot = -15.350437239426 | etot = -14.6249037422572
+236000  ekin = 0.314129851889501 |  erot = 0.399380677843556 | epot = -15.3384142719966 | etot = -14.6249037422635
+237000  ekin = 0.305908300164827 |  erot = 0.395867600047935 | epot = -15.3266796424818 | etot = -14.624903742269
+238000  ekin = 0.297568064657773 |  erot = 0.39259715720464 | epot = -15.3150689641361 | etot = -14.6249037422737
+239000  ekin = 0.289002756414808 |  erot = 0.389535643317172 | epot = -15.3034421420093 | etot = -14.6249037422773
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+241000  ekin = 0.270903172980175 |  erot = 0.383913574227223 | epot = -15.2797204894877 | etot = -14.6249037422803
+242000  ekin = 0.261294311101929 |  erot = 0.381310019034114 | epot = -15.2675080724141 | etot = -14.624903742278
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+249000  ekin = 0.19270275205643 |  erot = 0.369429135338942 | epot = -15.1870356295232 | etot = -14.6249037421279
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+252000  ekin = 0.178147956309677 |  erot = 0.372229589272508 | epot = -15.1752812876371 | etot = -14.624903742055
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+256000  ekin = 0.191568141873245 |  erot = 0.387983970946509 | epot = -15.2044558548979 | etot = -14.6249037420781
+257000  ekin = 0.200862084874684 |  erot = 0.39389562099413 | epot = -15.2196614479746 | etot = -14.6249037421058
+258000  ekin = 0.212087875567067 |  erot = 0.400387498987617 | epot = -15.2373791166953 | etot = -14.6249037421406
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+267000  ekin = 0.320075758813841 |  erot = 0.454368036195507 | epot = -15.3993475376314 | etot = -14.624903742622
+268000  ekin = 0.322573111285627 |  erot = 0.456125517716869 | epot = -15.403602371651 | etot = -14.6249037426485
+269000  ekin = 0.321728949456794 |  erot = 0.456427019949868 | epot = -15.403059712062 | etot = -14.6249037426553
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+271000  ekin = 0.310703151367432 |  erot = 0.452552178355822 | epot = -15.3881590723309 | etot = -14.6249037426077
+272000  ekin = 0.301426233536413 |  erot = 0.448482664562071 | epot = -15.3748126406594 | etot = -14.6249037425609
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+275000  ekin = 0.26632348034077 |  erot = 0.429443553158618 | epot = -15.3206707759287 | etot = -14.6249037424293
+276000  ekin = 0.254026977158081 |  erot = 0.421415402004818 | epot = -15.3003461215739 | etot = -14.624903742411
+277000  ekin = 0.241871064453538 |  erot = 0.412825312322111 | epot = -15.2796001191811 | etot = -14.6249037424054
+278000  ekin = 0.229828041579721 |  erot = 0.403815416629946 | epot = -15.2585472006151 | etot = -14.6249037424054
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+280000  ekin = 0.205666064593732 |  erot = 0.38508770303191 | epot = -15.2156575100133 | etot = -14.6249037423876
+281000  ekin = 0.19351860427424 |  erot = 0.375686870762611 | epot = -15.194109217395 | etot = -14.6249037423581
+282000  ekin = 0.181576720747694 |  erot = 0.366527860021383 | epot = -15.1730083230829 | etot = -14.6249037423139
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+300000  ekin = 0.349480947255048 |  erot = 0.443657997414315 | epot = -15.4180426872181 | etot = -14.6249037425488
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+302000  ekin = 0.384446573101124 |  erot = 0.469364841860938 | epot = -15.4787151576043 | etot = -14.6249037426422
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+309000  ekin = 0.391535685673409 |  erot = 0.543422788904487 | epot = -15.5598622170328 | etot = -14.6249037424549
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+322000  ekin = 0.256418665980724 |  erot = 0.632847556381818 | epot = -15.5141699646656 | etot = -14.6249037423031
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+362000  ekin = 0.26665626894814 |  erot = 0.586437607933123 | epot = -15.4779976193568 | etot = -14.6249037424755
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+372000  ekin = 0.286016270828215 |  erot = 0.465769998081936 | epot = -15.3766900115109 | etot = -14.6249037426008
+373000  ekin = 0.281314492917267 |  erot = 0.443968246943336 | epot = -15.3501864824312 | etot = -14.6249037425706
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+375000  ekin = 0.264468317323927 |  erot = 0.398555847613352 | epot = -15.2879279073837 | etot = -14.6249037424464
+376000  ekin = 0.253165169267974 |  erot = 0.375923572596667 | epot = -15.2539924842319 | etot = -14.6249037423673
+377000  ekin = 0.240780733674519 |  erot = 0.354018931407049 | epot = -15.2197034073693 | etot = -14.6249037422878
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+379000  ekin = 0.215478669427367 |  erot = 0.314340303318035 | epot = -15.1547227148943 | etot = -14.6249037421489
+380000  ekin = 0.203769466320298 |  erot = 0.297441561967809 | epot = -15.1261147703827 | etot = -14.6249037420946
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+382000  ekin = 0.1845790971167 |  erot = 0.271277560103436 | epot = -15.0807603992401 | etot = -14.62490374202
+383000  ekin = 0.177749902922622 |  erot = 0.26249431847454 | epot = -15.0651479633984 | etot = -14.6249037420012
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+519000  ekin = 0.372839035852851 |  erot = 0.295931281214127 | epot = -15.2936740591517 | etot = -14.6249037420847
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+523000  ekin = 0.332862997936835 |  erot = 0.326553653087588 | epot = -15.284320393256 | etot = -14.6249037422315
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+563000  ekin = 0.366249237356341 |  erot = 0.494821962715706 | epot = -15.4859749426471 | etot = -14.6249037425751
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+572000  ekin = 0.418294466662065 |  erot = 0.478326721683348 | epot = -15.5215249307851 | etot = -14.6249037424397
+573000  ekin = 0.408121101336508 |  erot = 0.477193277919927 | epot = -15.5102181216365 | etot = -14.6249037423801
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+654000  ekin = 0.259425494352476 |  erot = 0.208500305716241 | epot = -15.0928295424619 | etot = -14.6249037423932
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+662000  ekin = 0.321550844182007 |  erot = 0.152579955314563 | epot = -15.0990345414996 | etot = -14.624903742003
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+664000  ekin = 0.357588696379433 |  erot = 0.150913925254324 | epot = -15.1334063637592 | etot = -14.6249037421255
+665000  ekin = 0.378766116435926 |  erot = 0.153254852725576 | epot = -15.1569247114086 | etot = -14.6249037422471
+666000  ekin = 0.399716130930416 |  erot = 0.157752003176736 | epot = -15.1823718764813 | etot = -14.6249037423741
+667000  ekin = 0.418564373573455 |  erot = 0.164350192887448 | epot = -15.2078183089391 | etot = -14.6249037424782
+668000  ekin = 0.433827740573898 |  erot = 0.172960630436554 | epot = -15.2316921135493 | etot = -14.6249037425388
+669000  ekin = 0.444701001629873 |  erot = 0.183478145302767 | epot = -15.2530828894839 | etot = -14.6249037425513
+670000  ekin = 0.451136418416049 |  erot = 0.195778468141822 | epot = -15.2718186290842 | etot = -14.6249037425263
+671000  ekin = 0.453701004148981 |  erot = 0.209695862328768 | epot = -15.2883006089635 | etot = -14.6249037424857
+672000  ekin = 0.453273827001077 |  erot = 0.224990306458558 | epot = -15.3031678759134 | etot = -14.6249037424538
+673000  ekin = 0.450699702661522 |  erot = 0.241319095058617 | epot = -15.3169225401686 | etot = -14.6249037424485
+674000  ekin = 0.446523488450417 |  erot = 0.258227823778676 | epot = -15.3296550547043 | etot = -14.6249037424752
+675000  ekin = 0.44088962459253 |  erot = 0.275170305159689 | epot = -15.3409636722772 | etot = -14.624903742525
+676000  ekin = 0.433624481153454 |  erot = 0.291558306506453 | epot = -15.350086530239 | etot = -14.6249037425791
+677000  ekin = 0.424453634856828 |  erot = 0.306833290383679 | epot = -15.3561906678562 | etot = -14.6249037426157
+678000  ekin = 0.41326517646593 |  erot = 0.320546114279227 | epot = -15.3587150333616 | etot = -14.6249037426165
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+680000  ekin = 0.386341988793522 |  erot = 0.342437977068841 | epot = -15.3536837083529 | etot = -14.6249037424906
+681000  ekin = 0.372417408219175 |  erot = 0.350774050474234 | epot = -15.3480952010788 | etot = -14.6249037423854
+682000  ekin = 0.35976964508921 |  erot = 0.357847594354926 | epot = -15.342520981727 | etot = -14.6249037422829
+683000  ekin = 0.349419724484302 |  erot = 0.364223142873746 | epot = -15.3385466095668 | etot = -14.6249037422088
+684000  ekin = 0.341867426589136 |  erot = 0.370539083005818 | epot = -15.3373102517758 | etot = -14.6249037421809
+685000  ekin = 0.336892967752833 |  erot = 0.37742728588017 | epot = -15.3392239958362 | etot = -14.6249037422032
+686000  ekin = 0.333560575456658 |  erot = 0.385449795148896 | epot = -15.343914112869 | etot = -14.6249037422634
+687000  ekin = 0.330440845244727 |  erot = 0.395064019974615 | epot = -15.3504086075565 | etot = -14.6249037423372
+688000  ekin = 0.325996654362847 |  erot = 0.406617593545496 | epot = -15.3575179903034 | etot = -14.624903742395
+689000  ekin = 0.319023752377333 |  erot = 0.420363991129467 | epot = -15.3642914859188 | etot = -14.624903742412
+690000  ekin = 0.309020969988424 |  erot = 0.436483939357874 | epot = -15.3704086517213 | etot = -14.624903742375
+691000  ekin = 0.296388973948975 |  erot = 0.455097572739774 | epot = -15.3763902889748 | etot = -14.6249037422861
+692000  ekin = 0.282408410636019 |  erot = 0.476257707732204 | epot = -15.3835698605304 | etot = -14.6249037421622
+693000  ekin = 0.269008530851688 |  erot = 0.499923033173812 | epot = -15.393835306056 | etot = -14.6249037420305
+694000  ekin = 0.258387685788622 |  erot = 0.525918285140571 | epot = -15.4092097128506 | etot = -14.6249037419214
+695000  ekin = 0.25257627520821 |  erot = 0.553894058809888 | epot = -15.43137407588 | etot = -14.6249037418619
+696000  ekin = 0.253038186235009 |  erot = 0.583300660396584 | epot = -15.4612425885012 | etot = -14.6249037418696
+697000  ekin = 0.260392018277579 |  erot = 0.613388418368988 | epot = -15.4986841785954 | etot = -14.6249037419489
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+699000  ekin = 0.293570250406769 |  erot = 0.671848180609457 | epot = -15.5903221732877 | etot = -14.6249037422715
+700000  ekin = 0.316355070233514 |  erot = 0.698191700483047 | epot = -15.639450513181 | etot = -14.6249037424644
+701000  ekin = 0.340538337282332 |  erot = 0.721359481466447 | epot = -15.6868015613885 | etot = -14.6249037426397
+702000  ekin = 0.364075443764615 |  erot = 0.740637254695032 | epot = -15.7296164412337 | etot = -14.6249037427741
+703000  ekin = 0.385294321874606 |  erot = 0.75557636945477 | epot = -15.7657744341848 | etot = -14.6249037428555
+704000  ekin = 0.40306671671928 |  erot = 0.766018576887906 | epot = -15.7939890364911 | etot = -14.6249037428839
+705000  ekin = 0.416833588997184 |  erot = 0.772075474100319 | epot = -15.8138128059668 | etot = -14.6249037428693
+706000  ekin = 0.426510451501955 |  erot = 0.774072055032491 | epot = -15.8254862493611 | etot = -14.6249037428266
+707000  ekin = 0.432328070473605 |  erot = 0.772470813770598 | epot = -15.8297026270152 | etot = -14.624903742771
+708000  ekin = 0.434671210546145 |  erot = 0.767794279505844 | epot = -15.8273692327653 | etot = -14.6249037427133
+709000  ekin = 0.433963855683832 |  erot = 0.760560754832635 | epot = -15.8194283531753 | etot = -14.6249037426588
+710000  ekin = 0.430621214402396 |  erot = 0.751241421805773 | epot = -15.8067663788157 | etot = -14.6249037426076
+711000  ekin = 0.42506102881634 |  erot = 0.740240555545717 | epot = -15.7902053269187 | etot = -14.6249037425567
+712000  ekin = 0.417748693286703 |  erot = 0.727895913280697 | epot = -15.7705483490698 | etot = -14.6249037425024
+713000  ekin = 0.409245407745788 |  erot = 0.714493617369859 | epot = -15.7486427675576 | etot = -14.624903742442
+714000  ekin = 0.400233112897398 |  erot = 0.700290376394005 | epot = -15.7254272316667 | etot = -14.6249037423753
+715000  ekin = 0.391499218630518 |  erot = 0.685535269234734 | epot = -15.7019382301705 | etot = -14.6249037423053
+716000  ekin = 0.383874653287396 |  erot = 0.67048382480872 | epot = -15.6792622203348 | etot = -14.6249037422387
+717000  ekin = 0.378129665172728 |  erot = 0.655399296057203 | epot = -15.6584327034143 | etot = -14.6249037421843
+718000  ekin = 0.374843116814185 |  erot = 0.640539821856989 | epot = -15.640286680823 | etot = -14.6249037421519
+719000  ekin = 0.374271424141624 |  erot = 0.626134666228549 | epot = -15.6253098325193 | etot = -14.6249037421492
+720000  ekin = 0.376249546442097 |  erot = 0.612356169201246 | epot = -15.6135094578233 | etot = -14.62490374218
+721000  ekin = 0.380155783156075 |  erot = 0.599295758360148 | epot = -15.6043552837583 | etot = -14.6249037422421
+722000  ekin = 0.38496276143876 |  erot = 0.586951574249477 | epot = -15.5968180780148 | etot = -14.6249037423265
+723000  ekin = 0.389379823381561 |  erot = 0.57523200329734 | epot = -15.5895155690971 | etot = -14.6249037424182
+724000  ekin = 0.392071125783968 |  erot = 0.563975606696704 | epot = -15.5809504749797 | etot = -14.624903742499
+725000  ekin = 0.391913283458913 |  erot = 0.552983740178136 | epot = -15.5698007661881 | etot = -14.624903742551
+726000  ekin = 0.388241956532947 |  erot = 0.542058916015296 | epot = -15.5552046151089 | etot = -14.6249037425607
+727000  ekin = 0.381032991792247 |  erot = 0.531040454531364 | epot = -15.5369771888453 | etot = -14.6249037425217
+728000  ekin = 0.370971903191936 |  erot = 0.51982908237483 | epot = -15.5157047280045 | etot = -14.6249037424377
+729000  ekin = 0.359388263612697 |  erot = 0.508395729808055 | epot = -15.4926877357429 | etot = -14.6249037423222
+730000  ekin = 0.348057580439693 |  erot = 0.496773021024349 | epot = -15.4697343436589 | etot = -14.6249037421949
+731000  ekin = 0.338902689199426 |  erot = 0.48503267140759 | epot = -15.4488391026866 | etot = -14.6249037420796
+732000  ekin = 0.333649662945475 |  erot = 0.473255762296962 | epot = -15.4318091672413 | etot = -14.6249037419988
+733000  ekin = 0.333505576676606 |  erot = 0.461504910073432 | epot = -15.4199142287184 | etot = -14.6249037419684
+734000  ekin = 0.338924758984327 |  erot = 0.449807254483215 | epot = -15.4136357554618 | etot = -14.6249037419943
+735000  ekin = 0.349515468577354 |  erot = 0.438154711902627 | epot = -15.412573922551 | etot = -14.624903742071
+736000  ekin = 0.364111355274983 |  erot = 0.426523255164317 | epot = -15.4155383526214 | etot = -14.6249037421821
+737000  ekin = 0.380995719774913 |  erot = 0.414906900972836 | epot = -15.4208063630518 | etot = -14.6249037423041
+738000  ekin = 0.398229414671756 |  erot = 0.403356227833025 | epot = -15.4264893849167 | etot = -14.6249037424119
+739000  ekin = 0.41400586007365 |  erot = 0.392007798568608 | epot = -15.4309174011284 | etot = -14.6249037424862
+740000  ekin = 0.426948743963044 |  erot = 0.381091720704502 | epot = -15.4329442071847 | etot = -14.6249037425172
+741000  ekin = 0.436283647683231 |  erot = 0.370910229391922 | epot = -15.4320976195822 | etot = -14.6249037425071
+742000  ekin = 0.441850001827036 |  erot = 0.361789064611271 | epot = -15.4285428089074 | etot = -14.6249037424691
+743000  ekin = 0.443963491147379 |  erot = 0.354012421291793 | epot = -15.4228796548618 | etot = -14.6249037424227
+744000  ekin = 0.443178108515845 |  erot = 0.347758127978261 | epot = -15.4158399788819 | etot = -14.6249037423878
+745000  ekin = 0.440021184885117 |  erot = 0.343050543545259 | epot = -15.4079754708099 | etot = -14.6249037423795
+746000  ekin = 0.434779146250806 |  erot = 0.339744491074207 | epot = -15.3994273797282 | etot = -14.6249037424032
+747000  ekin = 0.427396883605164 |  erot = 0.337545938413876 | epot = -15.3898465644715 | etot = -14.6249037424524
+748000  ekin = 0.417523045840964 |  erot = 0.336066252171354 | epot = -15.378493040523 | etot = -14.6249037425106
+749000  ekin = 0.404692764111769 |  erot = 0.334898725161342 | epot = -15.3644952318284 | etot = -14.6249037425553
+750000  ekin = 0.38859628761696 |  erot = 0.333700338300268 | epot = -15.3472003684814 | etot = -14.6249037425641
+751000  ekin = 0.369348367994352 |  erot = 0.332259621152217 | epot = -15.3265117316697 | etot = -14.6249037425232
+752000  ekin = 0.347662572337044 |  erot = 0.330533807749388 | epot = -15.3031001225185 | etot = -14.6249037424321
+753000  ekin = 0.32485637347094 |  erot = 0.328645172901279 | epot = -15.2784052886778 | etot = -14.6249037423055
+754000  ekin = 0.302664104351826 |  erot = 0.326836116135493 | epot = -15.2544039626575 | etot = -14.6249037421702
+755000  ekin = 0.282898405306331 |  erot = 0.32539267738901 | epot = -15.2331948247533 | etot = -14.6249037420579
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+757000  ekin = 0.255952872034765 |  erot = 0.32442748097694 | epot = -15.2052840950137 | etot = -14.624903742002
+758000  ekin = 0.24956686325818 |  erot = 0.324931841855881 | epot = -15.1994024471896 | etot = -14.6249037420755
+759000  ekin = 0.247007285742243 |  erot = 0.325777353497121 | epot = -15.1976883814409 | etot = -14.6249037422016
+760000  ekin = 0.246749335490674 |  erot = 0.326494279608963 | epot = -15.1981473574513 | etot = -14.6249037423517
+761000  ekin = 0.247004464362755 |  erot = 0.32650345690093 | epot = -15.1984116637543 | etot = -14.6249037424906
+762000  ekin = 0.246168267682973 |  erot = 0.325217160867496 | epot = -15.196289171135 | etot = -14.6249037425846
+763000  ekin = 0.243236270174414 |  erot = 0.32214932288445 | epot = -15.1902893356681 | etot = -14.6249037426092
+764000  ekin = 0.238083572627797 |  erot = 0.31701054114624 | epot = -15.1799978563308 | etot = -14.6249037425568
+765000  ekin = 0.231530329805837 |  erot = 0.309765883620828 | epot = -15.1661999558649 | etot = -14.6249037424383
+766000  ekin = 0.225163449189513 |  erot = 0.300642577937803 | epot = -15.1507097694085 | etot = -14.6249037422812
+767000  ekin = 0.22094703764136 |  erot = 0.290087936283322 | epot = -15.1359387160482 | etot = -14.6249037421235
+768000  ekin = 0.220714417705591 |  erot = 0.278690999515505 | epot = -15.1243091592243 | etot = -14.6249037420032
+769000  ekin = 0.225674230585282 |  erot = 0.267090069999639 | epot = -15.1176680425329 | etot = -14.6249037419479
+770000  ekin = 0.236066860406118 |  erot = 0.255889903618327 | epot = -15.1168605059916 | etot = -14.6249037419672
+771000  ekin = 0.251070223471381 |  erot = 0.245606888556436 | epot = -15.1215808540782 | etot = -14.6249037420503
+772000  ekin = 0.268985032795184 |  erot = 0.236650197272858 | epot = -15.130538972238 | etot = -14.6249037421699
+773000  ekin = 0.287649902236207 |  erot = 0.229335047808925 | epot = -15.1418886923348 | etot = -14.6249037422896
+774000  ekin = 0.304971347443521 |  erot = 0.223914516380439 | epot = -15.1537896061995 | etot = -14.6249037423755
+775000  ekin = 0.319422560281353 |  erot = 0.220611402282044 | epot = -15.1649377049685 | etot = -14.6249037424051
+776000  ekin = 0.330375903029014 |  erot = 0.219632840721417 | epot = -15.1749124861243 | etot = -14.6249037423739
+777000  ekin = 0.338182326481318 |  erot = 0.221157252264488 | epot = -15.1842433210425 | etot = -14.6249037422967
+778000  ekin = 0.34398099350531 |  erot = 0.22529363977163 | epot = -15.1941783754801 | etot = -14.6249037422031
+779000  ekin = 0.349294202147492 |  erot = 0.232023926337254 | epot = -15.2062218706139 | etot = -14.6249037421291
+780000  ekin = 0.355517983707864 |  erot = 0.241146781675322 | epot = -15.2215685074905 | etot = -14.6249037421074
+781000  ekin = 0.36344584750217 |  erot = 0.25224414994015 | epot = -15.2405937395998 | etot = -14.6249037421575
+782000  ekin = 0.372957766808887 |  erot = 0.264688770758124 | epot = -15.2625502798461 | etot = -14.6249037422791
+783000  ekin = 0.38296926774882 |  erot = 0.277702579812121 | epot = -15.2855755900113 | etot = -14.6249037424504
+784000  ekin = 0.391670514066059 |  erot = 0.290462881206425 | epot = -15.3070371379046 | etot = -14.6249037426321
+785000  ekin = 0.397003136152363 |  erot = 0.302237882822127 | epot = -15.3241447617524 | etot = -14.6249037427779
+786000  ekin = 0.397244540913185 |  erot = 0.312520082335045 | epot = -15.3346683660963 | etot = -14.6249037428481
+787000  ekin = 0.391525061079143 |  erot = 0.321121025638669 | epot = -15.33754982954 | etot = -14.6249037428222
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+789000  ekin = 0.364402868102804 |  erot = 0.334204933643257 | epot = -15.323511544273 | etot = -14.6249037425269
+790000  ekin = 0.346547882835914 |  erot = 0.339772664564402 | epot = -15.3112242897307 | etot = -14.6249037423304
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+792000  ekin = 0.313783234687151 |  erot = 0.352120250332853 | epot = -15.290807227072 | etot = -14.624903742052
+793000  ekin = 0.302371973145348 |  erot = 0.359769001653092 | epot = -15.2870447168183 | etot = -14.6249037420198
+794000  ekin = 0.295192752069156 |  erot = 0.368565036951925 | epot = -15.2886615310787 | etot = -14.6249037420576
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+796000  ekin = 0.291420477240231 |  erot = 0.388659220599418 | epot = -15.3049834400759 | etot = -14.6249037422363
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+798000  ekin = 0.295321690655136 |  erot = 0.40942991973209 | epot = -15.3296553527312 | etot = -14.624903742344
+799000  ekin = 0.298615606685619 |  erot = 0.419195269464138 | epot = -15.3427146184843 | etot = -14.6249037423346
+800000  ekin = 0.302963113079283 |  erot = 0.428333265393292 | epot = -15.3562001207729 | etot = -14.6249037423003
+801000  ekin = 0.308869807419017 |  erot = 0.436842111958073 | epot = -15.3706156616482 | etot = -14.6249037422711
+802000  ekin = 0.316711643346418 |  erot = 0.444773620895252 | epot = -15.3863890065178 | etot = -14.6249037422762
+803000  ekin = 0.326365730602249 |  erot = 0.452151664704984 | epot = -15.403421137639 | etot = -14.6249037423317
+804000  ekin = 0.337019280358016 |  erot = 0.458909057451227 | epot = -15.4208320802433 | etot = -14.6249037424341
+805000  ekin = 0.347244531512768 |  erot = 0.464865921886024 | epot = -15.4370141959588 | etot = -14.62490374256
+806000  ekin = 0.355321558015419 |  erot = 0.469755825324061 | epot = -15.449981126015 | etot = -14.6249037426755
+807000  ekin = 0.359699244804511 |  erot = 0.473288399899576 | epot = -15.457891387451 | etot = -14.6249037427469
+808000  ekin = 0.35944291943687 |  erot = 0.475225772200724 | epot = -15.4595724343888 | etot = -14.6249037427512
+809000  ekin = 0.354532149711152 |  erot = 0.475448148012716 | epot = -15.4548840404063 | etot = -14.6249037426824
+810000  ekin = 0.34592712151575 |  erot = 0.473990365430488 | epot = -15.4448212294989 | etot = -14.6249037425527
+811000  ekin = 0.335391497319932 |  erot = 0.47104235524006 | epot = -15.4313375949483 | etot = -14.6249037423883
+812000  ekin = 0.325122479809716 |  erot = 0.466917662640269 | epot = -15.4169438846729 | etot = -14.624903742223
+813000  ekin = 0.317281832618796 |  erot = 0.462001954841414 | epot = -15.4041875295496 | etot = -14.6249037420894
+814000  ekin = 0.313538689251802 |  erot = 0.456696276151744 | epot = -15.3951387074161 | etot = -14.6249037420126
+815000  ekin = 0.314725301427551 |  erot = 0.451368238943745 | epot = -15.3909972823755 | etot = -14.6249037420042
+816000  ekin = 0.320674745952841 |  erot = 0.446320054204994 | epot = -15.3918985422197 | etot = -14.6249037420619
+817000  ekin = 0.330264402530169 |  erot = 0.441777145070237 | epot = -15.3969452897705 | etot = -14.6249037421701
+818000  ekin = 0.341643112116294 |  erot = 0.437896324121931 | epot = -15.4044431785426 | etot = -14.6249037423044
+819000  ekin = 0.352584467965985 |  erot = 0.434788688971306 | epot = -15.4122768993744 | etot = -14.6249037424371
+820000  ekin = 0.360890006680584 |  erot = 0.432549774287109 | epot = -15.4183435235104 | etot = -14.6249037425427
+821000  ekin = 0.364764924967109 |  erot = 0.43128829359489 | epot = -15.420956961164 | etot = -14.624903742602
+822000  ekin = 0.363101323048021 |  erot = 0.431144612410221 | epot = -15.419149678064 | etot = -14.6249037426058
+823000  ekin = 0.355627506071419 |  erot = 0.43229307921143 | epot = -15.4128243278382 | etot = -14.6249037425554
+824000  ekin = 0.342909507999076 |  erot = 0.434926118199362 | epot = -15.4027393686599 | etot = -14.6249037424615
+825000  ekin = 0.326218347990279 |  erot = 0.439222871854997 | epot = -15.390344962187 | etot = -14.6249037423417
+826000  ekin = 0.307298067026364 |  erot = 0.445309293137064 | epot = -15.3775111023799 | etot = -14.6249037422164
+827000  ekin = 0.288081469809457 |  erot = 0.453218819733404 | epot = -15.3662040316486 | etot = -14.6249037421057
+828000  ekin = 0.270403517643933 |  erot = 0.462862712071296 | epot = -15.358169971741 | etot = -14.6249037420258
+829000  ekin = 0.255756724313351 |  erot = 0.474017347276038 | epot = -15.3546778135762 | etot = -14.6249037419868
+830000  ekin = 0.245120383539822 |  erot = 0.48633201659407 | epot = -15.3563561421258 | etot = -14.624903741992
+831000  ekin = 0.238883956789673 |  erot = 0.499357971990034 | epot = -15.3631456708166 | etot = -14.6249037420369
+832000  ekin = 0.236868645663221 |  erot = 0.512595315427615 | epot = -15.3743677032019 | etot = -14.6249037421111
+833000  ekin = 0.238435989569064 |  erot = 0.525550909042522 | epot = -15.3888906408114 | etot = -14.6249037421998
+834000  ekin = 0.242658569128244 |  erot = 0.537797737790336 | epot = -15.405360049206 | etot = -14.6249037422874
+835000  ekin = 0.248518315376458 |  erot = 0.549024910269567 | epot = -15.4224469680061 | etot = -14.62490374236
+836000  ekin = 0.255095050223297 |  erot = 0.559068449138061 | epot = -15.4390672417691 | etot = -14.6249037424078
+837000  ekin = 0.261712817640754 |  erot = 0.567916383627862 | epot = -15.4545329436951 | etot = -14.6249037424265
+838000  ekin = 0.268023056778799 |  erot = 0.575686784519135 | epot = -15.468613583716 | etot = -14.6249037424181
+839000  ekin = 0.274018270323247 |  erot = 0.582582979366575 | epot = -15.481504992079 | etot = -14.6249037423892
+840000  ekin = 0.279983100774044 |  erot = 0.588834754839254 | epot = -15.493721597963 | etot = -14.6249037423497
+841000  ekin = 0.286398274628748 |  erot = 0.594637024330571 | epot = -15.5059390412695 | etot = -14.6249037423102
+842000  ekin = 0.293816650983671 |  erot = 0.600098453280244 | epot = -15.5188188465455 | etot = -14.6249037422816
+843000  ekin = 0.302726774569864 |  erot = 0.605208920748267 | epot = -15.5328394375906 | etot = -14.6249037422725
+844000  ekin = 0.313421069061913 |  erot = 0.609833296484503 | epot = -15.5481581078352 | etot = -14.6249037422888
+845000  ekin = 0.325887895395929 |  erot = 0.613733577818103 | epot = -15.5645252155455 | etot = -14.6249037423314
+846000  ekin = 0.33975240096389 |  erot = 0.616615984720062 | epot = -15.5812721280797 | etot = -14.6249037423957
+847000  ekin = 0.354292335350613 |  erot = 0.618194079532099 | epot = -15.5973901573538 | etot = -14.624903742471
+848000  ekin = 0.368542667425734 |  erot = 0.618254639141467 | epot = -15.6117010491094 | etot = -14.6249037425422
+849000  ekin = 0.381474241846711 |  erot = 0.616711095272622 | epot = -15.6230890797133 | etot = -14.624903742594
+850000  ekin = 0.392198266664605 |  erot = 0.613631554978577 | epot = -15.6307335642585 | etot = -14.6249037426153
+851000  ekin = 0.400129367739792 |  erot = 0.609234588534973 | epot = -15.6342676988789 | etot = -14.6249037426041
+852000  ekin = 0.405049998800082 |  erot = 0.603854451145949 | epot = -15.6338081925133 | etot = -14.6249037425673
+853000  ekin = 0.407056563943438 |  erot = 0.597885334647268 | epot = -15.6298456411094 | etot = -14.6249037425187
+854000  ekin = 0.406415158940066 |  erot = 0.591718979209663 | epot = -15.623037880623 | etot = -14.6249037424732
+855000  ekin = 0.403390043513582 |  erot = 0.585690332508252 | epot = -15.6139841184641 | etot = -14.6249037424422
+856000  ekin = 0.398116166002876 |  erot = 0.580042463524147 | epot = -15.6030623719562 | etot = -14.6249037424292
+857000  ekin = 0.39056801615961 |  erot = 0.574915889724005 | epot = -15.5903876483121 | etot = -14.6249037424285
+858000  ekin = 0.380638245095305 |  erot = 0.570361176879803 | epot = -15.5759031644036 | etot = -14.6249037424285
+859000  ekin = 0.368297168913566 |  erot = 0.566367903414504 | epot = -15.5595688147431 | etot = -14.624903742415
+860000  ekin = 0.353771484485059 |  erot = 0.56289933566622 | epot = -15.5415745625294 | etot = -14.6249037423781
+861000  ekin = 0.33766818907467 |  erot = 0.559921190515333 | epot = -15.5224931219057 | etot = -14.6249037423157
+862000  ekin = 0.320982687533336 |  erot = 0.557415114411014 | epot = -15.5033015441806 | etot = -14.6249037422363
+863000  ekin = 0.304965814690107 |  erot = 0.555372641471618 | epot = -15.485242198319 | etot = -14.6249037421573
+864000  ekin = 0.290872653002407 |  erot = 0.5537720825734 | epot = -15.4695484776756 | etot = -14.6249037420998
+865000  ekin = 0.27966077424891 |  erot = 0.552546988654679 | epot = -15.4571115049861 | etot = -14.6249037420825
+866000  ekin = 0.271730646598884 |  erot = 0.551558423385933 | epot = -15.4481928120997 | etot = -14.6249037421148
+867000  ekin = 0.266795961580335 |  erot = 0.550582916185739 | epot = -15.442282619959 | etot = -14.6249037421929
+868000  ekin = 0.263936467175558 |  erot = 0.549323573879739 | epot = -15.4381637833552 | etot = -14.6249037422999
+869000  ekin = 0.261831470221842 |  erot = 0.547444696243082 | epot = -15.4341799088743 | etot = -14.6249037424094
+870000  ekin = 0.259116433169414 |  erot = 0.544622620095275 | epot = -15.4286427957584 | etot = -14.6249037424937
+871000  ekin = 0.254766113418661 |  erot = 0.540599894777671 | epot = -15.4202697507265 | etot = -14.6249037425302
+872000  ekin = 0.248397230691804 |  erot = 0.535228153627548 | epot = -15.4085291268285 | etot = -14.6249037425092
+873000  ekin = 0.240403953826285 |  erot = 0.528487826572583 | epot = -15.3937955228344 | etot = -14.6249037424355
+874000  ekin = 0.231884125783745 |  erot = 0.520479317821078 | epot = -15.3772671859334 | etot = -14.6249037423285
+875000  ekin = 0.224371090313998 |  erot = 0.511388489700788 | epot = -15.3606633222313 | etot = -14.6249037422165
+876000  ekin = 0.219440883380304 |  erot = 0.501436812694108 | epot = -15.3457814382033 | etot = -14.6249037421289
+877000  ekin = 0.218302972736541 |  erot = 0.490831150818269 | epot = -15.3340378656425 | etot = -14.6249037420877
+878000  ekin = 0.221492456263516 |  erot = 0.479728387736696 | epot = -15.3261245861012 | etot = -14.624903742101
+879000  ekin = 0.228756262275047 |  erot = 0.468225594693746 | epot = -15.3218855991288 | etot = -14.62490374216
+880000  ekin = 0.23916916008879 |  erot = 0.456378166082174 | epot = -15.3204510684128 | etot = -14.6249037422418
+881000  ekin = 0.251443176614632 |  erot = 0.444238659513065 | epot = -15.3205855784454 | etot = -14.6249037423177
+882000  ekin = 0.264330844663881 |  erot = 0.43190128969608 | epot = -15.3211358767216 | etot = -14.6249037423616
+883000  ekin = 0.276992343361879 |  erot = 0.419534292632584 | epot = -15.3214303783539 | etot = -14.6249037423594
+884000  ekin = 0.289210952362963 |  erot = 0.407386172192775 | epot = -15.3215008668683 | etot = -14.6249037423126
+885000  ekin = 0.301394205511005 |  erot = 0.395760928443894 | epot = -15.3220588761927 | etot = -14.6249037422378
+886000  ekin = 0.31436859920589 |  erot = 0.384968165379889 | epot = -15.3242405067469 | etot = -14.6249037421611
+887000  ekin = 0.329038341775477 |  erot = 0.375262338090619 | epot = -15.3292044219764 | etot = -14.6249037421103
+888000  ekin = 0.346015111155314 |  erot = 0.366788650328168 | epot = -15.3377075035892 | etot = -14.6249037421057
+889000  ekin = 0.365329693883282 |  erot = 0.35955094737734 | epot = -15.3497843834164 | etot = -14.6249037421558
+890000  ekin = 0.386310696216818 |  erot = 0.353410826838142 | epot = -15.3646252653079 | etot = -14.6249037422529
+891000  ekin = 0.407668087054666 |  erot = 0.348119126036796 | epot = -15.3806909554674 | etot = -14.6249037423759
+892000  ekin = 0.427761236102702 |  erot = 0.343372786942168 | epot = -15.396037765541 | etot = -14.6249037424962
+893000  ekin = 0.444977236018704 |  erot = 0.338883525692821 | epot = -15.4087645042964 | etot = -14.6249037425849
+894000  ekin = 0.458112158679596 |  erot = 0.334441343917346 | epot = -15.4174572452184 | etot = -14.6249037426214
+895000  ekin = 0.466648008330968 |  erot = 0.329956933565266 | epot = -15.4215086844955 | etot = -14.6249037425992
+896000  ekin = 0.470850232518833 |  erot = 0.325472374552695 | epot = -15.421226349598 | etot = -14.6249037425264
+897000  ekin = 0.471664510487189 |  erot = 0.321137893833246 | epot = -15.4177061467443 | etot = -14.6249037424239
+898000  ekin = 0.470447771985121 |  erot = 0.31716128210791 | epot = -15.4125127964118 | etot = -14.6249037423187
+899000  ekin = 0.468609320535131 |  erot = 0.31374324783162 | epot = -15.4072563106044 | etot = -14.6249037422377
+900000  ekin = 0.467255363896452 |  erot = 0.311015004595572 | epot = -15.4031741106926 | etot = -14.6249037422006
+901000  ekin = 0.466923299456765 |  erot = 0.308993431077939 | epot = -15.4008204727507 | etot = -14.624903742216
+902000  ekin = 0.467466399705909 |  erot = 0.307564919774022 | epot = -15.3999350617589 | etot = -14.624903742279
+903000  ekin = 0.468112799245423 |  erot = 0.30650258938551 | epot = -15.3995191310034 | etot = -14.6249037423724
+904000  ekin = 0.467682260081114 |  erot = 0.305513914729626 | epot = -15.3980999172821 | etot = -14.6249037424714
+905000  ekin = 0.464906903208319 |  erot = 0.304308207539406 | epot = -15.3941188532968 | etot = -14.6249037425491
+906000  ekin = 0.458775313350499 |  erot = 0.302667437698498 | epot = -15.3863464936332 | etot = -14.6249037425842
+907000  ekin = 0.448811106797387 |  erot = 0.300501710925559 | epot = -15.3742165602889 | etot = -14.624903742566
+908000  ekin = 0.435212888278633 |  erot = 0.297873922704189 | epot = -15.3579905534804 | etot = -14.6249037424975
+909000  ekin = 0.418821166579361 |  erot = 0.294986492955396 | epot = -15.3387114019291 | etot = -14.6249037423944
+910000  ekin = 0.400928155652502 |  erot = 0.292134043124591 | epot = -15.3179659410567 | etot = -14.6249037422796
+911000  ekin = 0.38299073131904 |  erot = 0.289635345607532 | epot = -15.2975298191036 | etot = -14.624903742177
+912000  ekin = 0.366329155570265 |  erot = 0.287762457046 | epot = -15.2789953547218 | etot = -14.6249037421055
+913000  ekin = 0.351888443631644 |  erot = 0.286683662572436 | epot = -15.263475848279 | etot = -14.6249037420749
+914000  ekin = 0.340111462795988 |  erot = 0.286431278414276 | epot = -15.2514464832956 | etot = -14.6249037420854
+915000  ekin = 0.330936398540546 |  erot = 0.286898247266849 | epot = -15.2427383879358 | etot = -14.6249037421284
+916000  ekin = 0.32389927160205 |  erot = 0.287861143478129 | epot = -15.2366641572708 | etot = -14.6249037421907
+917000  ekin = 0.318302399047882 |  erot = 0.289022784864801 | epot = -15.2322289261694 | etot = -14.6249037422567
+918000  ekin = 0.313403328232211 |  erot = 0.290065205370544 | epot = -15.2283722759156 | etot = -14.6249037423128
+919000  ekin = 0.308582994047746 |  erot = 0.290702987753655 | epot = -15.2241897241503 | etot = -14.6249037423489
+920000  ekin = 0.303462620955297 |  erot = 0.290727692024701 | epot = -15.2190940553404 | etot = -14.6249037423604
+921000  ekin = 0.297952758523176 |  erot = 0.290036267627134 | epot = -15.2128927684984 | etot = -14.624903742348
+922000  ekin = 0.292232329167479 |  erot = 0.288639696922892 | epot = -15.2057757684081 | etot = -14.6249037423177
+923000  ekin = 0.286668877938219 |  erot = 0.286652137103033 | epot = -15.1982247573198 | etot = -14.6249037422785
+924000  ekin = 0.281701868658443 |  erot = 0.284264668755385 | epot = -15.1908702796542 | etot = -14.6249037422404
+925000  ekin = 0.277717553237889 |  erot = 0.281710557644916 | epot = -15.1843318530949 | etot = -14.6249037422121
+926000  ekin = 0.274945509179126 |  erot = 0.279230091666523 | epot = -15.1790793430443 | etot = -14.6249037421987
+927000  ekin = 0.273402631519641 |  erot = 0.277042382113033 | epot = -15.1753487558335 | etot = -14.6249037422009
+928000  ekin = 0.272900230271313 |  erot = 0.27532923254522 | epot = -15.1731332050308 | etot = -14.6249037422143
+929000  ekin = 0.273115271900815 |  erot = 0.274232799537056 | epot = -15.1722518136686 | etot = -14.6249037422307
+930000  ekin = 0.273710515355576 |  erot = 0.273865029643896 | epot = -15.1724792872395 | etot = -14.6249037422401
+931000  ekin = 0.274474107139751 |  erot = 0.274323617228769 | epot = -15.1737014666023 | etot = -14.6249037422338
+932000  ekin = 0.275440857683152 |  erot = 0.275707340216854 | epot = -15.176051940107 | etot = -14.624903742207
+933000  ekin = 0.276957575781874 |  erot = 0.278123705988361 | epot = -15.1799850239313 | etot = -14.6249037421611
+934000  ekin = 0.279664435383878 |  erot = 0.281683992543418 | epot = -15.1862521700318 | etot = -14.6249037421045
+935000  ekin = 0.284382433296915 |  erot = 0.286484503522641 | epot = -15.1957706788708 | etot = -14.6249037420512
+936000  ekin = 0.291920557579979 |  erot = 0.292577187598074 | epot = -15.2094014871964 | etot = -14.6249037420184
+937000  ekin = 0.302840159169775 |  erot = 0.299936553990588 | epot = -15.2276804551825 | etot = -14.6249037420221
+938000  ekin = 0.317231541763407 |  erot = 0.308432066638773 | epot = -15.2505673504752 | etot = -14.6249037420731
+939000  ekin = 0.334562734704664 |  erot = 0.317815317270636 | epot = -15.2772817941479 | etot = -14.6249037421726
+940000  ekin = 0.353649521805238 |  erot = 0.327729086105133 | epot = -15.3062823502217 | etot = -14.6249037423114
+941000  ekin = 0.372770367646981 |  erot = 0.337741122003566 | epot = -15.3354152321204 | etot = -14.6249037424699
+942000  ekin = 0.389915662531947 |  erot = 0.347399749799135 | epot = -15.3622191549531 | etot = -14.6249037426221
+943000  ekin = 0.403126345739486 |  erot = 0.356302369934052 | epot = -15.3843324584141 | etot = -14.6249037427406
+944000  ekin = 0.410851754406517 |  erot = 0.364163156178947 | epot = -15.3999186533885 | etot = -14.624903742803
+945000  ekin = 0.412247920960694 |  erot = 0.370864511414574 | epot = -15.4080161751724 | etot = -14.6249037427972
+946000  ekin = 0.407348747780355 |  erot = 0.376479254457633 | epot = -15.4087317449614 | etot = -14.6249037427235
+947000  ekin = 0.397071124217177 |  erot = 0.381256899558804 | epot = -15.4032317663713 | etot = -14.6249037425953
+948000  ekin = 0.383053455726579 |  erot = 0.385576026491136 | epot = -15.3935332246539 | etot = -14.6249037424362
+949000  ekin = 0.367364810070546 |  erot = 0.389872987609663 | epot = -15.382141539954 | etot = -14.6249037422738
+950000  ekin = 0.352149150211141 |  erot = 0.394562514443112 | epot = -15.371615406789 | etot = -14.6249037421348
+951000  ekin = 0.339280178143099 |  erot = 0.399966938641359 | epot = -15.3641508588234 | etot = -14.6249037420389
+952000  ekin = 0.330096120379237 |  erot = 0.406268489131811 | epot = -15.3612683515071 | etot = -14.6249037419961
+953000  ekin = 0.325261831669684 |  erot = 0.413492937870729 | epot = -15.3636585115451 | etot = -14.6249037420047
+954000  ekin = 0.324774911929383 |  erot = 0.421526046053159 | epot = -15.3712047000361 | etot = -14.6249037420535
+955000  ekin = 0.328098170459405 |  erot = 0.43015685816017 | epot = -15.3831587707447 | etot = -14.6249037421252
+956000  ekin = 0.334370903123805 |  erot = 0.439135698166764 | epot = -15.3984103434923 | etot = -14.6249037422018
+957000  ekin = 0.342633913360331 |  erot = 0.448231239799098 | epot = -15.415768895429 | etot = -14.6249037422696
+958000  ekin = 0.352004139469646 |  erot = 0.457271615167415 | epot = -15.4341794969597 | etot = -14.6249037423226
+959000  ekin = 0.361755395785228 |  erot = 0.466159587643494 | epot = -15.4528187257923 | etot = -14.6249037423635
+960000  ekin = 0.371296348402955 |  erot = 0.474860087932416 | epot = -15.4710601787363 | etot = -14.6249037424009
+961000  ekin = 0.380073790912418 |  erot = 0.483367158174937 | epot = -15.4883446915324 | etot = -14.624903742445
+962000  ekin = 0.387455548950117 |  erot = 0.491663490520803 | epot = -15.5040227819739 | etot = -14.624903742503
+963000  ekin = 0.392654097311874 |  erot = 0.49968729563245 | epot = -15.5172451355191 | etot = -14.6249037425748
+964000  ekin = 0.394737939559185 |  erot = 0.507318071995981 | epot = -15.5269597542072 | etot = -14.624903742652
+965000  ekin = 0.392748486467115 |  erot = 0.514386334667554 | epot = -15.5320385638537 | etot = -14.6249037427191
+966000  ekin = 0.38590547325284 |  erot = 0.520705106527849 | epot = -15.5315143225377 | etot = -14.624903742757
+967000  ekin = 0.373852021645421 |  erot = 0.526114369234909 | epot = -15.5248701336288 | etot = -14.6249037427485
+968000  ekin = 0.356869417135994 |  erot = 0.530525868585158 | epot = -15.5122990284054 | etot = -14.6249037426842
+969000  ekin = 0.335986889834556 |  erot = 0.533955228284217 | epot = -15.4948458606857 | etot = -14.624903742567
+970000  ekin = 0.312927788672648 |  erot = 0.536531428461786 | epot = -15.4743629595477 | etot = -14.6249037424133
+971000  ekin = 0.289872105907182 |  erot = 0.538479668129509 | epot = -15.4532555162878 | etot = -14.6249037422511
+972000  ekin = 0.269070232407033 |  erot = 0.540080898361602 | epot = -15.4340548728818 | etot = -14.6249037421131
+973000  ekin = 0.252397022945933 |  erot = 0.54161782723094 | epot = -15.4189185922051 | etot = -14.6249037420282
+974000  ekin = 0.240964852823081 |  erot = 0.543321042152107 | epot = -15.4091896369882 | etot = -14.624903742013
+975000  ekin = 0.23490216482483 |  erot = 0.545328986458791 | epot = -15.4051348933517 | etot = -14.6249037420681
+976000  ekin = 0.233353466622718 |  erot = 0.547671994180028 | epot = -15.4059292029808 | etot = -14.624903742178
+977000  ekin = 0.23469220109011 |  erot = 0.550284513867316 | epot = -15.4098804572738 | etot = -14.6249037423163
+978000  ekin = 0.236887903181319 |  erot = 0.553043053342949 | epot = -15.4148346989756 | etot = -14.6249037424513
+979000  ekin = 0.237945797132614 |  erot = 0.555821040963938 | epot = -15.4186705806485 | etot = -14.624903742552
+980000  ekin = 0.236334546964098 |  erot = 0.558547250125554 | epot = -15.4197855396836 | etot = -14.624903742594
+981000  ekin = 0.231322843924842 |  erot = 0.561252158433111 | epot = -15.4174787449233 | etot = -14.6249037425653
+982000  ekin = 0.223154169545187 |  erot = 0.564087592075058 | epot = -15.4121455040898 | etot = -14.6249037424696
+983000  ekin = 0.213008719539848 |  erot = 0.567310103887051 | epot = -15.405222565754 | etot = -14.6249037423271
+984000  ekin = 0.202740628548823 |  erot = 0.571227590062905 | epot = -15.3988719607832 | etot = -14.6249037421715
+985000  ekin = 0.19443566515497 |  erot = 0.576119771488149 | epot = -15.395459178685 | etot = -14.6249037420419
+986000  ekin = 0.189894304519326 |  erot = 0.582152858152867 | epot = -15.3969509046438 | etot = -14.6249037419716
+987000  ekin = 0.190182835425093 |  erot = 0.589313613953994 | epot = -15.4044001913574 | etot = -14.6249037419783
+988000  ekin = 0.195390213187501 |  erot = 0.597385005524193 | epot = -15.4176789607687 | etot = -14.624903742057
+989000  ekin = 0.204671362362471 |  erot = 0.605974905403898 | epot = -15.4355500099488 | etot = -14.6249037421824
+990000  ekin = 0.216563394578787 |  erot = 0.614593273597699 | epot = -15.4560604104926 | etot = -14.6249037423161
+991000  ekin = 0.229465191862139 |  erot = 0.622757127490779 | epot = -15.4771260617733 | etot = -14.6249037424204
+992000  ekin = 0.242114271128949 |  erot = 0.630092599917091 | epot = -15.4971106135164 | etot = -14.6249037424704
+993000  ekin = 0.253902581480084 |  erot = 0.636403793831659 | epot = -15.5152101177729 | etot = -14.6249037424612
+994000  ekin = 0.264939510335902 |  erot = 0.641689105048086 | epot = -15.5315323577919 | etot = -14.6249037424079
+995000  ekin = 0.275864888579236 |  erot = 0.646102898208602 | epot = -15.5468715291263 | etot = -14.6249037423384
+996000  ekin = 0.287497820770256 |  erot = 0.649877086441226 | epot = -15.5622786494954 | etot = -14.6249037422839
+997000  ekin = 0.300450307467438 |  erot = 0.65322742357329 | epot = -15.5785814733092 | etot = -14.6249037422685
+998000  ekin = 0.314829914377602 |  erot = 0.656270894957618 | epot = -15.5960045516385 | etot = -14.6249037423033
+999000  ekin = 0.330110494517114 |  erot = 0.658973630822449 | epot = -15.6139878677246 | etot = -14.624903742385
+1000000  ekin = 0.345190458650495 |  erot = 0.661138339466907 | epot = -15.6312325406154 | etot = -14.624903742498
+ 1000000  0.025569664   -1.5839232  0.020799898   -1.5286042 -3.5789082e-06 
+Loop time of 20.5464 on 1 procs for 1000000 steps with 10 atoms
+
+Performance: 42051.215 tau/day, 48670.388 timesteps/s
+98.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 16.716     | 16.716     | 16.716     |   0.0 | 81.36
+Bond    | 0.6285     | 0.6285     | 0.6285     |   0.0 |  3.06
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.187      | 0.187      | 0.187      |   0.0 |  0.91
+Output  | 6e-06      | 6e-06      | 6e-06      |   0.0 |  0.00
+Modify  | 2.7186     | 2.7186     | 2.7186     |   0.0 | 13.23
+Other   |            | 0.2965     |            |       |  1.44
+
+Nlocal:    10 ave 10 max 10 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    45 ave 45 max 45 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 45
+Ave neighs/atom = 4.5
+Ave special neighs/atom = 3.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:20
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4
new file mode 100644
index 0000000000..60722d1063
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4
@@ -0,0 +1,1172 @@
+LAMMPS (18 Jun 2019)
+variable number	equal 1
+variable ofreq	equal 1000
+variable efreq	equal 1000
+variable T      equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex3
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  10 atoms
+  reading velocities ...
+  10 velocities
+  10 ellipsoids
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  8 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  2 = max # of 1-4 neighbors
+  4 = max # of special neighbors
+  special bonds CPU = 0.000189 secs
+  read_data CPU = 0.003302 secs
+
+set atom * mass 1.0
+  10 settings made for mass
+
+group all type 1 4
+10 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk     seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/stk     seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/hbond   seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna2/xstk    47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
+pair_coeff * * oxdna2/dh      ${T} 1.0 0.815
+pair_coeff * * oxdna2/dh      0.1 1.0 0.815
+
+# NVE ensemble
+fix 1 all nve/dot
+#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d   %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le"
+
+run 1000000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.6274
+  ghost atom cutoff = 2.6274
+  binsize = 1.3137, bins = 31 31 31
+  6 neighbor lists, perpetual/occasional/extra = 6 0 0
+  (1) pair oxdna2/excv, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+  (2) pair oxdna2/stk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna2/hbond, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna2/xstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna2/coaxstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (6) pair oxdna2/dh, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -1.4720158  0.009525411   -1.4624904 3.1370518e-06 
+1000  ekin = 0.00366431201929595 |  erot = 0.00193726360268106 | epot = -14.630505317301 | etot = -14.624903741679
+2000  ekin = 0.0144775076075461 |  erot = 0.00770914672939826 | epot = -14.6470903960565 | etot = -14.6249037417196
+3000  ekin = 0.0319122186081537 |  erot = 0.017197232864929 | epot = -14.6740131932573 | etot = -14.6249037417842
+4000  ekin = 0.055128304350968 |  erot = 0.0302085305548261 | epot = -14.7102405767754 | etot = -14.6249037418696
+5000  ekin = 0.0830285165715777 |  erot = 0.0464820547542036 | epot = -14.7544143132963 | etot = -14.6249037419705
+6000  ekin = 0.11433112154675 |  erot = 0.0656980211282502 | epot = -14.8049328847556 | etot = -14.6249037420806
+7000  ekin = 0.14765386656188 |  erot = 0.0874894888755877 | epot = -14.8600470976311 | etot = -14.6249037421936
+8000  ekin = 0.18160209956019 |  erot = 0.111456095727761 | epot = -14.9179619375912 | etot = -14.6249037423032
+9000  ekin = 0.214852894725897 |  erot = 0.137179311245239 | epot = -14.9769359483746 | etot = -14.6249037424035
+10000  ekin = 0.246227151956005 |  erot = 0.164238435218469 | epot = -15.0353693296649 | etot = -14.6249037424904
+11000  ekin = 0.274743080419017 |  erot = 0.192226420003323 | epot = -15.091873242983 | etot = -14.6249037425607
+12000  ekin = 0.299647141765663 |  erot = 0.220764512146746 | epot = -15.1453153965252 | etot = -14.6249037426128
+13000  ekin = 0.320421918860927 |  erot = 0.249514690530647 | epot = -15.1948403520386 | etot = -14.624903742647
+14000  ekin = 0.336773734884323 |  erot = 0.278188933730603 | epot = -15.2398664112794 | etot = -14.6249037426645
+15000  ekin = 0.34860541376287 |  erot = 0.306554508009539 | epot = -15.2800636644399 | etot = -14.6249037426675
+16000  ekin = 0.355980829097832 |  erot = 0.334434770083873 | epot = -15.3153193418403 | etot = -14.6249037426586
+17000  ekin = 0.359087701059401 |  erot = 0.361705441666651 | epot = -15.3456968853665 | etot = -14.6249037426405
+18000  ekin = 0.358203710992248 |  erot = 0.388286889516457 | epot = -15.3713943431244 | etot = -14.6249037426157
+19000  ekin = 0.353668912555266 |  erot = 0.414133518537258 | epot = -15.3927061736789 | etot = -14.6249037425864
+20000  ekin = 0.345865220775347 |  erot = 0.439221805285588 | epot = -15.4099907686155 | etot = -14.6249037425546
+21000  ekin = 0.335201981146553 |  erot = 0.463538642606666 | epot = -15.423644366275 | etot = -14.6249037425218
+22000  ekin = 0.322105588835009 |  erot = 0.487071492273222 | epot = -15.4340808235974 | etot = -14.6249037424892
+23000  ekin = 0.307010918596293 |  erot = 0.509801406229522 | epot = -15.4417160672835 | etot = -14.6249037424577
+24000  ekin = 0.290352786033317 |  erot = 0.53169940050183 | epot = -15.4469559289633 | etot = -14.6249037424281
+25000  ekin = 0.272556500902201 |  erot = 0.552726088759337 | epot = -15.4501863320625 | etot = -14.624903742401
+26000  ekin = 0.254027484079225 |  erot = 0.572834017299149 | epot = -15.451765243755 | etot = -14.6249037423766
+27000  ekin = 0.235140665216512 |  erot = 0.591971851501351 | epot = -15.4520162590732 | etot = -14.6249037423553
+28000  ekin = 0.216230835846381 |  erot = 0.610089455964456 | epot = -15.4512240341482 | etot = -14.6249037423373
+29000  ekin = 0.197585285158732 |  erot = 0.627142960082751 | epot = -15.4496319875638 | etot = -14.6249037423223
+30000  ekin = 0.179439940173485 |  erot = 0.643099062793524 | epot = -15.4474427452772 | etot = -14.6249037423102
+31000  ekin = 0.161979935826275 |  erot = 0.657938056392414 | epot = -15.4448217345188 | etot = -14.6249037423001
+32000  ekin = 0.145345108983154 |  erot = 0.671655297434073 | epot = -15.4419041487088 | etot = -14.6249037422916
+33000  ekin = 0.129640400345301 |  erot = 0.684261083518649 | epot = -15.4388052261477 | etot = -14.6249037422838
+34000  ekin = 0.114950474500096 |  erot = 0.695779112936577 | epot = -15.4356333297123 | etot = -14.6249037422756
+35000  ekin = 0.101357103460395 |  erot = 0.706243888527945 | epot = -15.4325047342545 | etot = -14.6249037422661
+36000  ekin = 0.0889576334571495 |  erot = 0.715697403164658 | epot = -15.4295587788764 | etot = -14.6249037422546
+37000  ekin = 0.0778817390290869 |  erot = 0.724185638635694 | epot = -15.4269711199052 | etot = -14.6249037422404
+38000  ekin = 0.0683037091548152 |  erot = 0.731755309647459 | epot = -15.4249627610255 | etot = -14.6249037422232
+39000  ekin = 0.0604476327394574 |  erot = 0.738451228922887 | epot = -15.4238026038658 | etot = -14.6249037422035
+40000  ekin = 0.0545835914676698 |  erot = 0.744314557682062 | epot = -15.4238018913317 | etot = -14.624903742182
+41000  ekin = 0.0510142787133431 |  erot = 0.749382063190686 | epot = -15.425300084064 | etot = -14.6249037421599
+42000  ekin = 0.0500531571157122 |  erot = 0.753686350478873 | epot = -15.4286432497339 | etot = -14.6249037421393
+43000  ekin = 0.0519969858277791 |  erot = 0.757256889238925 | epot = -15.4341576171884 | etot = -14.6249037421217
+44000  ekin = 0.0570968352183795 |  erot = 0.760121540481331 | epot = -15.4421221178083 | etot = -14.6249037421086
+45000  ekin = 0.0655321553469052 |  erot = 0.762308219230389 | epot = -15.4527441166787 | etot = -14.6249037421014
+46000  ekin = 0.077391880036667 |  erot = 0.763846321567477 | epot = -15.4661419437046 | etot = -14.6249037421005
+47000  ekin = 0.0926650518886644 |  erot = 0.764767599959881 | epot = -15.4823363939543 | etot = -14.6249037421058
+48000  ekin = 0.111241466890937 |  erot = 0.765106283689481 | epot = -15.5012514926974 | etot = -14.624903742117
+49000  ekin = 0.132920935183018 |  erot = 0.764898395951864 | epot = -15.5227230732682 | etot = -14.6249037421333
+50000  ekin = 0.157428432862217 |  erot = 0.764180392178735 | epot = -15.5465125671948 | etot = -14.6249037421538
+51000  ekin = 0.184431879186323 |  erot = 0.762987403181098 | epot = -15.572323024545 | etot = -14.6249037421776
+52000  ekin = 0.213559336999553 |  erot = 0.761351471408863 | epot = -15.5998145506122 | etot = -14.6249037422038
+53000  ekin = 0.244412677541706 |  erot = 0.759300175100794 | epot = -15.6286165948746 | etot = -14.6249037422321
+54000  ekin = 0.276574826726782 |  erot = 0.756855909735936 | epot = -15.6583344787253 | etot = -14.6249037422625
+55000  ekin = 0.309607708697251 |  erot = 0.754035838659022 | epot = -15.6885472896524 | etot = -14.6249037422961
+56000  ekin = 0.343038597242195 |  erot = 0.750852192167276 | epot = -15.7187945317442 | etot = -14.6249037423347
+57000  ekin = 0.376334705011675 |  erot = 0.747312289063632 | epot = -15.748550736456 | etot = -14.6249037423806
+58000  ekin = 0.408870193943514 |  erot = 0.743417624903406 | epot = -15.7771915612831 | etot = -14.6249037424361
+59000  ekin = 0.439895666476151 |  erot = 0.739161690570044 | epot = -15.8039610995489 | etot = -14.6249037425027
+60000  ekin = 0.468524372325882 |  erot = 0.734526514748492 | epot = -15.8279546296535 | etot = -14.6249037425791
+61000  ekin = 0.493750804630977 |  erot = 0.729479048549992 | epot = -15.8481335958426 | etot = -14.6249037426617
+62000  ekin = 0.514511417905742 |  erot = 0.723968952962828 | epot = -15.8633841136118 | etot = -14.6249037427432
+63000  ekin = 0.529785687820863 |  erot = 0.717929490923054 | epot = -15.8726189215585 | etot = -14.6249037428146
+64000  ekin = 0.538722043350041 |  erot = 0.711282639869802 | epot = -15.8749084260858 | etot = -14.624903742866
+65000  ekin = 0.540763046401972 |  erot = 0.703948378732391 | epot = -15.8696151680244 | etot = -14.62490374289
+66000  ekin = 0.535742115227036 |  erot = 0.695856780686584 | epot = -15.8565026387959 | etot = -14.6249037428823
+67000  ekin = 0.523930969354304 |  erot = 0.68696057843429 | epot = -15.8357952906313 | etot = -14.6249037428428
+68000  ekin = 0.506029704478312 |  erot = 0.677245632039928 | epot = -15.8081790792934 | etot = -14.6249037427752
+69000  ekin = 0.483104826200259 |  erot = 0.666737270644213 | epot = -15.7747458395309 | etot = -14.6249037426864
+70000  ekin = 0.456490218293525 |  erot = 0.655501536742973 | epot = -15.7368954976211 | etot = -14.6249037425846
+71000  ekin = 0.427669918862827 |  erot = 0.643641521525979 | epot = -15.696215182867 | etot = -14.6249037424782
+72000  ekin = 0.398160338931837 |  erot = 0.631289876690699 | epot = -15.6543539579978 | etot = -14.6249037423753
+73000  ekin = 0.369405258277091 |  erot = 0.618599034382457 | epot = -15.6129080349413 | etot = -14.6249037422818
+74000  ekin = 0.342691749042478 |  erot = 0.605730669564096 | epot = -15.573326160809 | etot = -14.6249037422024
+75000  ekin = 0.319090526807116 |  erot = 0.592845634905565 | epot = -15.5368399038526 | etot = -14.6249037421399
+76000  ekin = 0.299420611427649 |  erot = 0.580095163563256 | epot = -15.5044195170865 | etot = -14.6249037420956
+77000  ekin = 0.284235504575202 |  erot = 0.567613716752232 | epot = -15.476752963397 | etot = -14.6249037420696
+78000  ekin = 0.273826140866745 |  erot = 0.555513536863883 | epot = -15.4542434197916 | etot = -14.624903742061
+79000  ekin = 0.268234635497765 |  erot = 0.54388078034531 | epot = -15.437019157912 | etot = -14.6249037420689
+80000  ekin = 0.267272602906572 |  erot = 0.532773036269537 | epot = -15.4249493812683 | etot = -14.6249037420922
+81000  ekin = 0.270538934182649 |  erot = 0.522218059775401 | epot = -15.417660736088 | etot = -14.62490374213
+82000  ekin = 0.27743457435936 |  erot = 0.512213638247992 | epot = -15.414551954789 | etot = -14.6249037421817
+83000  ekin = 0.287175732620383 |  erot = 0.502728640569106 | epot = -15.4148081154356 | etot = -14.6249037422461
+84000  ekin = 0.298811175848726 |  erot = 0.493705451301405 | epot = -15.4174203694714 | etot = -14.6249037423213
+85000  ekin = 0.311252369949757 |  erot = 0.485064122067327 | epot = -15.4212202344208 | etot = -14.6249037424038
+86000  ekin = 0.323325626376074 |  erot = 0.476708618160845 | epot = -15.4249379870248 | etot = -14.6249037424879
+87000  ekin = 0.33385179551888 |  erot = 0.468535420697723 | epot = -15.4272909587828 | etot = -14.6249037425662
+88000  ekin = 0.341751109758587 |  erot = 0.460444399763838 | epot = -15.427099252152 | etot = -14.6249037426296
+89000  ekin = 0.346159825920252 |  erot = 0.452351304178841 | epot = -15.4234148727694 | etot = -14.6249037426704
+90000  ekin = 0.346534667470577 |  erot = 0.444200535918418 | epot = -15.4156389460721 | etot = -14.6249037426831
+91000  ekin = 0.342715665476236 |  erot = 0.435976333753466 | epot = -15.4035957418971 | etot = -14.6249037426674
+92000  ekin = 0.334922715851711 |  erot = 0.427710377227768 | epot = -15.3875368357076 | etot = -14.6249037426281
+93000  ekin = 0.323677844434189 |  erot = 0.419484336040122 | epot = -15.368065923049 | etot = -14.6249037425747
+94000  ekin = 0.309669782921695 |  erot = 0.411426964072737 | epot = -15.3460004895125 | etot = -14.624903742518
+95000  ekin = 0.293600014862055 |  erot = 0.403706586473305 | epot = -15.3222103438027 | etot = -14.6249037424673
+96000  ekin = 0.2760582848845 |  erot = 0.396520701306389 | epot = -15.297482728618 | etot = -14.6249037424272
+97000  ekin = 0.257464456296026 |  erot = 0.390084510983188 | epot = -15.2724527096758 | etot = -14.6249037423966
+98000  ekin = 0.238086767083294 |  erot = 0.384619533405776 | epot = -15.24761004286 | etot = -14.6249037423709
+99000  ekin = 0.218116994126189 |  erot = 0.380342481668315 | epot = -15.2233632181387 | etot = -14.6249037423442
+100000  ekin = 0.197764845956813 |  erot = 0.377453964065525 | epot = -15.2001225523343 | etot = -14.6249037423119
+101000  ekin = 0.177333852671588 |  erot = 0.37612662169739 | epot = -15.1783642166417 | etot = -14.6249037422727
+102000  ekin = 0.157255732179676 |  erot = 0.376493003927858 | epot = -15.1586524783359 | etot = -14.6249037422283
+103000  ekin = 0.138079925449103 |  erot = 0.378634329970109 | epot = -15.1416179976017 | etot = -14.6249037421825
+104000  ekin = 0.120430234291513 |  erot = 0.38257179133531 | epot = -15.1279057677667 | etot = -14.6249037421398
+105000  ekin = 0.104946722393699 |  erot = 0.388261944551355 | epot = -15.1181124090491 | etot = -14.6249037421041
+106000  ekin = 0.0922291289495077 |  erot = 0.395597086392455 | epot = -15.1127299574201 | etot = -14.6249037420781
+107000  ekin = 0.0827918191992449 |  erot = 0.404410579138415 | epot = -15.112106140401 | etot = -14.6249037420633
+108000  ekin = 0.0770336430610872 |  erot = 0.414486225075909 | epot = -15.116423610197 | etot = -14.62490374206
+109000  ekin = 0.0752213121179505 |  erot = 0.425570202879076 | epot = -15.1256952570645 | etot = -14.6249037420675
+110000  ekin = 0.077482636424855 |  erot = 0.437383858086389 | epot = -15.1397702365963 | etot = -14.6249037420851
+111000  ekin = 0.0838057148049012 |  erot = 0.449635759435866 | epot = -15.1583452163524 | etot = -14.6249037421117
+112000  ekin = 0.094041131771038 |  erot = 0.462031808376727 | epot = -15.1809766822944 | etot = -14.6249037421466
+113000  ekin = 0.107905661684216 |  erot = 0.47428271886895 | epot = -15.2070921227424 | etot = -14.6249037421893
+114000  ekin = 0.124987416380585 |  erot = 0.486108767327206 | epot = -15.2359999259466 | etot = -14.6249037422388
+115000  ekin = 0.144753474421712 |  erot = 0.497242253022929 | epot = -15.2668994697393 | etot = -14.6249037422947
+116000  ekin = 0.166561593123338 |  erot = 0.507428522970937 | epot = -15.2988938584497 | etot = -14.6249037423555
+117000  ekin = 0.189677527330919 |  erot = 0.516426638198595 | epot = -15.3310079079494 | etot = -14.6249037424199
+118000  ekin = 0.213298790897393 |  erot = 0.524010758771299 | epot = -15.3622132921543 | etot = -14.6249037424856
+119000  ekin = 0.236584576961686 |  erot = 0.529973112381402 | epot = -15.3914614318934 | etot = -14.6249037425503
+120000  ekin = 0.258690301858407 |  erot = 0.5341290349257 | epot = -15.4177230793954 | etot = -14.6249037426112
+121000  ekin = 0.278804196533067 |  erot = 0.536324108799723 | epot = -15.4400320479983 | etot = -14.6249037426655
+122000  ekin = 0.296182819519644 |  erot = 0.536442962870851 | epot = -15.4575295251011 | etot = -14.6249037427106
+123000  ekin = 0.310182446406097 |  erot = 0.534418915104283 | epot = -15.4695051042545 | etot = -14.6249037427441
+124000  ekin = 0.320283972930319 |  erot = 0.530243389137748 | epot = -15.4754311048325 | etot = -14.6249037427644
+125000  ekin = 0.326110081462518 |  erot = 0.523973945236228 | epot = -15.4749877694694 | etot = -14.6249037427707
+126000  ekin = 0.32743470961478 |  erot = 0.515739832556742 | epot = -15.468078284934 | etot = -14.6249037427624
+127000  ekin = 0.324186046690464 |  erot = 0.505744172152755 | epot = -15.4548339615831 | etot = -14.6249037427398
+128000  ekin = 0.316445106704291 |  erot = 0.494262185784872 | epot = -15.4356110351926 | etot = -14.6249037427034
+129000  ekin = 0.304442167762781 |  erot = 0.481635256753188 | epot = -15.4109811671702 | etot = -14.6249037426542
+130000  ekin = 0.288552887156539 |  erot = 0.468261006625544 | epot = -15.3817176363753 | etot = -14.6249037425933
+131000  ekin = 0.269294696165401 |  erot = 0.45457995559872 | epot = -15.3487783942861 | etot = -14.6249037425219
+132000  ekin = 0.247322351785784 |  erot = 0.441059661322916 | epot = -15.3132857555505 | etot = -14.6249037424418
+133000  ekin = 0.223419723871666 |  erot = 0.428177456066593 | epot = -15.2765009222933 | etot = -14.624903742355
+134000  ekin = 0.19848366631698 |  erot = 0.416402982921093 | epot = -15.2397903915024 | etot = -14.6249037422643
+135000  ekin = 0.173495806295277 |  erot = 0.406181641002432 | epot = -15.2045811894713 | etot = -14.6249037421736
+136000  ekin = 0.149479658252776 |  erot = 0.397919790440761 | epot = -15.1723031907806 | etot = -14.6249037420871
+137000  ekin = 0.127443476996694 |  erot = 0.391972186713497 | epot = -15.1443194057198 | etot = -14.6249037420096
+138000  ekin = 0.108312970525399 |  erot = 0.38863170083623 | epot = -15.121848413308 | etot = -14.6249037419464
+139000  ekin = 0.0928612988417865 |  erot = 0.388121053034643 | epot = -15.1058860937781 | etot = -14.6249037419017
+140000  ekin = 0.0816456573909381 |  erot = 0.390586148388578 | epot = -15.0971355476584 | etot = -14.6249037418789
+141000  ekin = 0.074959634987115 |  erot = 0.396090706683305 | epot = -15.0959540835502 | etot = -14.6249037418797
+142000  ekin = 0.072808553768854 |  erot = 0.404612196534598 | epot = -15.1023244922079 | etot = -14.6249037419044
+143000  ekin = 0.0749117535381453 |  erot = 0.416039504837322 | epot = -15.1158550003263 | etot = -14.6249037419509
+144000  ekin = 0.0807320498018154 |  erot = 0.430173136684429 | epot = -15.1358089285018 | etot = -14.6249037420155
+145000  ekin = 0.0895290255830711 |  erot = 0.44672889393778 | epot = -15.1611616616143 | etot = -14.6249037420935
+146000  ekin = 0.100429851262872 |  erot = 0.46534582966922 | epot = -15.1906794231108 | etot = -14.6249037421787
+147000  ekin = 0.112509264558272 |  erot = 0.485598823527704 | epot = -15.2230118303508 | etot = -14.6249037422648
+148000  ekin = 0.124869425792311 |  erot = 0.507015469189125 | epot = -15.2567886373275 | etot = -14.6249037423461
+149000  ekin = 0.136710750658201 |  erot = 0.529096273050756 | epot = -15.2907107661264 | etot = -14.6249037424174
+150000  ekin = 0.147386480805994 |  erot = 0.551336607351909 | epot = -15.3236268306334 | etot = -14.6249037424755
+151000  ekin = 0.156436378415923 |  erot = 0.573248570644847 | epot = -15.3545886915789 | etot = -14.6249037425181
+152000  ekin = 0.163597998371616 |  erot = 0.594380933602504 | epot = -15.3828826745191 | etot = -14.624903742545
+153000  ekin = 0.168796920199645 |  erot = 0.614335653334077 | epot = -15.4080363160909 | etot = -14.6249037425571
+154000  ekin = 0.172119667637843 |  erot = 0.632779929091333 | epot = -15.4298033392859 | etot = -14.6249037425567
+155000  ekin = 0.173774602206439 |  erot = 0.649453329864798 | epot = -15.4481316746178 | etot = -14.6249037425466
+156000  ekin = 0.174046854480218 |  erot = 0.664170048550206 | epot = -15.4631206455604 | etot = -14.62490374253
+157000  ekin = 0.17325345101635 |  erot = 0.67681676270221 | epot = -15.4749739562283 | etot = -14.6249037425097
+158000  ekin = 0.171704281293994 |  erot = 0.687346881267705 | epot = -15.48395490505 | etot = -14.6249037424883
+159000  ekin = 0.169673443700116 |  erot = 0.695772131172833 | epot = -15.4903493173403 | etot = -14.6249037424673
+160000  ekin = 0.167383826014799 |  erot = 0.702152502586226 | epot = -15.4944400710487 | etot = -14.6249037424476
+161000  ekin = 0.165005624031947 |  erot = 0.706585545944227 | epot = -15.4964949124054 | etot = -14.6249037424292
+162000  ekin = 0.162667154471987 |  erot = 0.7091959147906 | epot = -15.4967668116741 | etot = -14.6249037424115
+163000  ekin = 0.160474189581708 |  erot = 0.710125892129571 | epot = -15.4955038241048 | etot = -14.6249037423935
+164000  ekin = 0.158532578972808 |  erot = 0.709527441008673 | epot = -15.4929637623557 | etot = -14.6249037423742
+165000  ekin = 0.156968465370873 |  erot = 0.707556101120943 | epot = -15.4894283088449 | etot = -14.624903742353
+166000  ekin = 0.155941053191322 |  erot = 0.704366832057858 | epot = -15.4852116275794 | etot = -14.6249037423302
+167000  ekin = 0.15564449680974 |  erot = 0.700111698658167 | epot = -15.4806599377741 | etot = -14.6249037423062
+168000  ekin = 0.156297672988367 |  erot = 0.694939119112688 | epot = -15.4761405343834 | etot = -14.6249037422823
+169000  ekin = 0.158122923325633 |  erot = 0.688994262093866 | epot = -15.4720209276801 | etot = -14.6249037422606
+170000  ekin = 0.161316852937839 |  erot = 0.682420091513715 | epot = -15.4686406866943 | etot = -14.6249037422428
+171000  ekin = 0.166017619146964 |  erot = 0.675358520304694 | epot = -15.4662798816826 | etot = -14.6249037422309
+172000  ekin = 0.172273671159624 |  erot = 0.667951149520755 | epot = -15.465128562907 | etot = -14.6249037422266
+173000  ekin = 0.180018623556126 |  erot = 0.660339136127817 | epot = -15.465261501915 | etot = -14.624903742231
+174000  ekin = 0.189056055744959 |  erot = 0.652661851831919 | epot = -15.4666216498214 | etot = -14.6249037422446
+175000  ekin = 0.199056860650102 |  erot = 0.645054167286212 | epot = -15.4690147702031 | etot = -14.6249037422668
+176000  ekin = 0.209570701317496 |  erot = 0.637642422787083 | epot = -15.4721168664013 | etot = -14.6249037422968
+177000  ekin = 0.220052442974529 |  erot = 0.630539423737744 | epot = -15.4754956090444 | etot = -14.6249037423321
+178000  ekin = 0.229904071991068 |  erot = 0.623839102439468 | epot = -15.4786469168001 | etot = -14.6249037423696
+179000  ekin = 0.238532114427838 |  erot = 0.617611757778078 | epot = -15.4810476146109 | etot = -14.624903742405
+180000  ekin = 0.245419064060145 |  erot = 0.611900922402911 | epot = -15.4822237288958 | etot = -14.6249037424328
+181000  ekin = 0.250203926055637 |  erot = 0.606722796615544 | epot = -15.4818304651187 | etot = -14.6249037424476
+182000  ekin = 0.252761402919458 |  erot = 0.602068750132192 | epot = -15.4797338954962 | etot = -14.6249037424445
+183000  ekin = 0.253262634973987 |  erot = 0.597910660168958 | epot = -15.4760770375644 | etot = -14.6249037424214
+184000  ekin = 0.252195762131854 |  erot = 0.594208023727366 | epot = -15.4713075282391 | etot = -14.6249037423799
+185000  ekin = 0.250326113306337 |  erot = 0.590915179672999 | epot = -15.4661450353057 | etot = -14.6249037423263
+186000  ekin = 0.248586758541696 |  erot = 0.587986907734991 | epot = -15.4614774085483 | etot = -14.6249037422716
+187000  ekin = 0.247909630265907 |  erot = 0.585381224304124 | epot = -15.4581945967987 | etot = -14.6249037422287
+188000  ekin = 0.249029052394555 |  erot = 0.583059148734203 | epot = -15.4569919433383 | etot = -14.6249037422095
+189000  ekin = 0.25230380318116 |  erot = 0.580982165410166 | epot = -15.4581897108133 | etot = -14.624903742222
+190000  ekin = 0.257603763515512 |  erot = 0.579108718145525 | epot = -15.4616162239286 | etot = -14.6249037422675
+191000  ekin = 0.264292655598072 |  erot = 0.577391223759195 | epot = -15.4665876216979 | etot = -14.6249037423406
+192000  ekin = 0.271315385056371 |  erot = 0.575774831089445 | epot = -15.4719939585754 | etot = -14.6249037424296
+193000  ekin = 0.277374539132726 |  erot = 0.574198584868558 | epot = -15.4764768665205 | etot = -14.6249037425192
+194000  ekin = 0.281161076019698 |  erot = 0.572598913484966 | epot = -15.4786637320983 | etot = -14.6249037425936
+195000  ekin = 0.28159263734721 |  erot = 0.570914645865857 | epot = -15.4774110258526 | etot = -14.6249037426396
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+197000  ekin = 0.270307527593016 |  erot = 0.567090473640134 | epot = -15.4623017438535 | etot = -14.6249037426204
+198000  ekin = 0.258940359976181 |  erot = 0.564882125458909 | epot = -15.4487262279932 | etot = -14.6249037425581
+199000  ekin = 0.244877476699608 |  erot = 0.562454912721969 | epot = -15.432236131893 | etot = -14.6249037424714
+200000  ekin = 0.229456931019031 |  erot = 0.559809284042109 | epot = -15.4141699574328 | etot = -14.6249037423717
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+202000  ekin = 0.200701376135343 |  erot = 0.553909032488835 | epot = -15.3795141508038 | etot = -14.6249037421796
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+213000  ekin = 0.343753634042999 |  erot = 0.511207450608694 | epot = -15.4798648270648 | etot = -14.6249037424131
+214000  ekin = 0.372561594269383 |  erot = 0.506786560075164 | epot = -15.5042518968341 | etot = -14.6249037424896
+215000  ekin = 0.399412456461965 |  erot = 0.502353347158559 | epot = -15.5266695461789 | etot = -14.6249037425584
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+219000  ekin = 0.468443019183614 |  erot = 0.484528125251351 | epot = -15.5778748871154 | etot = -14.6249037426804
+220000  ekin = 0.473598483116428 |  erot = 0.479939108990727 | epot = -15.5784413347736 | etot = -14.6249037426664
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+222000  ekin = 0.469774014049581 |  erot = 0.470326483973439 | epot = -15.5650042406161 | etot = -14.6249037425931
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+225000  ekin = 0.438137198423164 |  erot = 0.454489515561359 | epot = -15.5175304563962 | etot = -14.6249037424117
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+227000  ekin = 0.409717105195494 |  erot = 0.443224250669919 | epot = -15.4778450981669 | etot = -14.6249037423015
+228000  ekin = 0.395692916861841 |  erot = 0.437558473222699 | epot = -15.4581551323495 | etot = -14.624903742265
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+231000  ekin = 0.359118625017792 |  erot = 0.42129844029256 | epot = -15.4053208075418 | etot = -14.6249037422314
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+233000  ekin = 0.339575284188518 |  erot = 0.411632247273729 | epot = -15.3761112737048 | etot = -14.6249037422426
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+239000  ekin = 0.289002756415172 |  erot = 0.389535643317114 | epot = -15.3034421420096 | etot = -14.6249037422774
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+242000  ekin = 0.261294311102232 |  erot = 0.381310019034049 | epot = -15.2675080724143 | etot = -14.6249037422781
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+272000  ekin = 0.3014262335366 |  erot = 0.448482664562447 | epot = -15.37481264066 | etot = -14.624903742561
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+276000  ekin = 0.254026977157675 |  erot = 0.421415402005373 | epot = -15.3003461215741 | etot = -14.6249037424111
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+334000  ekin = 0.33604943896321 |  erot = 0.591221710457376 | epot = -15.5521748918485 | etot = -14.6249037424279
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+342000  ekin = 0.359561251230613 |  erot = 0.555400700218343 | epot = -15.5398656939398 | etot = -14.6249037424909
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+479000  ekin = 0.232654569021534 |  erot = 0.420770062233477 | epot = -15.2783283735172 | etot = -14.6249037422622
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+481000  ekin = 0.205508255202962 |  erot = 0.385974572359883 | epot = -15.2163865696323 | etot = -14.6249037420695
+482000  ekin = 0.19678156694235 |  erot = 0.369766310247464 | epot = -15.1914516191956 | etot = -14.6249037420058
+483000  ekin = 0.192346943568308 |  erot = 0.354778814406232 | epot = -15.1720294999467 | etot = -14.6249037419722
+484000  ekin = 0.192548846646656 |  erot = 0.341220938396417 | epot = -15.1586735270114 | etot = -14.6249037419683
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+530000  ekin = 0.285110822260319 |  erot = 0.410322608856454 | epot = -15.320337173449 | etot = -14.6249037423323
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+625000  ekin = 0.149245521580975 |  erot = 0.468521842126362 | epot = -15.242671105704 | etot = -14.6249037419967
+626000  ekin = 0.154116108891131 |  erot = 0.451772481731462 | epot = -15.2307923326229 | etot = -14.6249037420003
+627000  ekin = 0.161979086426179 |  erot = 0.437494698740194 | epot = -15.2243775271902 | etot = -14.6249037420239
+628000  ekin = 0.172174902879175 |  erot = 0.425965324893585 | epot = -15.2230439698325 | etot = -14.6249037420598
+629000  ekin = 0.183995029152314 |  erot = 0.417314987668265 | epot = -15.2262137589216 | etot = -14.624903742101
+630000  ekin = 0.196798066694665 |  erot = 0.411519917956496 | epot = -15.2332217267944 | etot = -14.6249037421432
+631000  ekin = 0.210082131921541 |  erot = 0.408400457423892 | epot = -15.2433863315305 | etot = -14.6249037421851
+632000  ekin = 0.223500184825895 |  erot = 0.407624312389087 | epot = -15.2560282394437 | etot = -14.6249037422287
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+634000  ekin = 0.249833574952738 |  erot = 0.411060882466515 | epot = -15.2857981997594 | etot = -14.6249037423402
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+642000  ekin = 0.283982821763269 |  erot = 0.389009767281603 | epot = -15.2978963317707 | etot = -14.6249037427259
+643000  ekin = 0.272803834295158 |  erot = 0.374510198234827 | epot = -15.2722177751453 | etot = -14.6249037426153
+644000  ekin = 0.259451287281963 |  erot = 0.35787030323495 | epot = -15.242225332988 | etot = -14.6249037424711
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+648000  ekin = 0.216457466201495 |  erot = 0.28475201940792 | epot = -15.1261132275715 | etot = -14.624903741962
+649000  ekin = 0.215087078764636 |  erot = 0.268256849270223 | epot = -15.1082476699766 | etot = -14.6249037419418
+650000  ekin = 0.218457489209105 |  erot = 0.253342374384717 | epot = -15.0967036055721 | etot = -14.6249037419783
+651000  ekin = 0.225910420497396 |  erot = 0.240087663214758 | epot = -15.0909018257745 | etot = -14.6249037420624
+652000  ekin = 0.236236377394498 |  erot = 0.228379019530553 | epot = -15.0895191391008 | etot = -14.6249037421757
+653000  ekin = 0.247915496411967 |  erot = 0.217959688821804 | epot = -15.0907789275281 | etot = -14.6249037422943
+654000  ekin = 0.259425494352017 |  erot = 0.20850030571605 | epot = -15.0928295424613 | etot = -14.6249037423932
+655000  ekin = 0.269554558208103 |  erot = 0.199677958220037 | epot = -15.0941362588799 | etot = -14.6249037424518
+656000  ekin = 0.277652649608963 |  erot = 0.191249336850249 | epot = -15.0938057289172 | etot = -14.624903742458
+657000  ekin = 0.283765747905228 |  erot = 0.183104207684344 | epot = -15.0917736980005 | etot = -14.6249037424109
+658000  ekin = 0.288620908153343 |  erot = 0.175289536735983 | epot = -15.088814187211 | etot = -14.6249037423216
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+660000  ekin = 0.299750121924184 |  erot = 0.161545913295631 | epot = -15.0861997773238 | etot = -14.624903742104
+661000  ekin = 0.30882794580141 |  erot = 0.156286808494636 | epot = -15.0900184963241 | etot = -14.624903742028
+662000  ekin = 0.321550844182293 |  erot = 0.152579955314811 | epot = -15.0990345415002 | etot = -14.6249037420031
+663000  ekin = 0.338040404323162 |  erot = 0.150721656676881 | epot = -15.1136658030376 | etot = -14.6249037420375
+664000  ekin = 0.35758869637966 |  erot = 0.150913925254683 | epot = -15.1334063637598 | etot = -14.6249037421255
+665000  ekin = 0.378766116436051 |  erot = 0.153254852725981 | epot = -15.1569247114091 | etot = -14.6249037422471
+666000  ekin = 0.399716130930405 |  erot = 0.157752003177184 | epot = -15.1823718764818 | etot = -14.6249037423742
+667000  ekin = 0.418564373573293 |  erot = 0.16435019288794 | epot = -15.2078183089394 | etot = -14.6249037424782
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+669000  ekin = 0.444701001629416 |  erot = 0.183478145303361 | epot = -15.2530828894841 | etot = -14.6249037425513
+670000  ekin = 0.451136418415458 |  erot = 0.195778468142474 | epot = -15.2718186290843 | etot = -14.6249037425264
+671000  ekin = 0.453701004148267 |  erot = 0.209695862329476 | epot = -15.2883006089635 | etot = -14.6249037424858
+672000  ekin = 0.453273827000247 |  erot = 0.224990306459319 | epot = -15.3031678759134 | etot = -14.6249037424539
+673000  ekin = 0.450699702660583 |  erot = 0.241319095059427 | epot = -15.3169225401685 | etot = -14.6249037424485
+674000  ekin = 0.446523488449384 |  erot = 0.258227823779524 | epot = -15.3296550547041 | etot = -14.6249037424752
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+692000  ekin = 0.282408410636572 |  erot = 0.476257707732277 | epot = -15.383569860531 | etot = -14.6249037421622
+693000  ekin = 0.26900853085206 |  erot = 0.499923033173746 | epot = -15.3938353060564 | etot = -14.6249037420305
+694000  ekin = 0.258387685788816 |  erot = 0.525918285140374 | epot = -15.4092097128507 | etot = -14.6249037419215
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+700000  ekin = 0.316355070233252 |  erot = 0.698191700482076 | epot = -15.6394505131798 | etot = -14.6249037424645
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+704000  ekin = 0.403066716719495 |  erot = 0.766018576886853 | epot = -15.7939890364902 | etot = -14.6249037428839
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+714000  ekin = 0.400233112896686 |  erot = 0.700290376393996 | epot = -15.725427231666 | etot = -14.6249037423753
+715000  ekin = 0.391499218629782 |  erot = 0.685535269234813 | epot = -15.7019382301699 | etot = -14.6249037423053
+716000  ekin = 0.38387465328674 |  erot = 0.670483824808895 | epot = -15.6792622203343 | etot = -14.6249037422387
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+719000  ekin = 0.374271424141617 |  erot = 0.626134666228947 | epot = -15.6253098325198 | etot = -14.6249037421492
+720000  ekin = 0.376249546442333 |  erot = 0.612356169201708 | epot = -15.6135094578241 | etot = -14.62490374218
+721000  ekin = 0.38015578315651 |  erot = 0.599295758360665 | epot = -15.6043552837594 | etot = -14.6249037422422
+722000  ekin = 0.384962761439327 |  erot = 0.586951574250039 | epot = -15.5968180780159 | etot = -14.6249037423266
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+730000  ekin = 0.348057580439132 |  erot = 0.496773021024845 | epot = -15.4697343436589 | etot = -14.6249037421949
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+750000  ekin = 0.388596287616679 |  erot = 0.333700338300972 | epot = -15.3472003684819 | etot = -14.6249037425642
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+753000  ekin = 0.324856373470614 |  erot = 0.328645172902147 | epot = -15.2784052886784 | etot = -14.6249037423056
+754000  ekin = 0.302664104351481 |  erot = 0.326836116136386 | epot = -15.2544039626582 | etot = -14.6249037421703
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+758000  ekin = 0.24956686325796 |  erot = 0.324931841856735 | epot = -15.1994024471903 | etot = -14.6249037420756
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+760000  ekin = 0.246749335490671 |  erot = 0.326494279609754 | epot = -15.1981473574522 | etot = -14.6249037423518
+761000  ekin = 0.247004464362874 |  erot = 0.326503456901681 | epot = -15.1984116637553 | etot = -14.6249037424907
+762000  ekin = 0.246168267683208 |  erot = 0.325217160868209 | epot = -15.1962891711361 | etot = -14.6249037425847
+763000  ekin = 0.243236270174742 |  erot = 0.322149322885115 | epot = -15.1902893356692 | etot = -14.6249037426093
+764000  ekin = 0.238083572628182 |  erot = 0.31701054114686 | epot = -15.1799978563319 | etot = -14.6249037425569
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+766000  ekin = 0.225163449189886 |  erot = 0.300642577938324 | epot = -15.1507097694095 | etot = -14.6249037422813
+767000  ekin = 0.220947037641663 |  erot = 0.29008793628379 | epot = -15.1359387160491 | etot = -14.6249037421236
+768000  ekin = 0.220714417705789 |  erot = 0.278690999515915 | epot = -15.1243091592251 | etot = -14.6249037420034
+769000  ekin = 0.225674230585351 |  erot = 0.267090069999984 | epot = -15.1176680425334 | etot = -14.6249037419481
+770000  ekin = 0.23606686040605 |  erot = 0.255889903618604 | epot = -15.1168605059919 | etot = -14.6249037419673
+771000  ekin = 0.251070223471186 |  erot = 0.245606888556646 | epot = -15.1215808540782 | etot = -14.6249037420504
+772000  ekin = 0.268985032794879 |  erot = 0.236650197272996 | epot = -15.1305389722379 | etot = -14.62490374217
+773000  ekin = 0.287649902235825 |  erot = 0.229335047808992 | epot = -15.1418886923345 | etot = -14.6249037422897
+774000  ekin = 0.304971347443094 |  erot = 0.223914516380436 | epot = -15.1537896061991 | etot = -14.6249037423756
+775000  ekin = 0.319422560280909 |  erot = 0.220611402281974 | epot = -15.1649377049681 | etot = -14.6249037424052
+776000  ekin = 0.330375903028573 |  erot = 0.21963284072128 | epot = -15.1749124861238 | etot = -14.624903742374
+777000  ekin = 0.338182326480891 |  erot = 0.221157252264285 | epot = -15.184243321042 | etot = -14.6249037422968
+778000  ekin = 0.343980993504904 |  erot = 0.225293639771365 | epot = -15.1941783754794 | etot = -14.6249037422032
+779000  ekin = 0.349294202147107 |  erot = 0.232023926336935 | epot = -15.2062218706133 | etot = -14.6249037421292
+780000  ekin = 0.355517983707508 |  erot = 0.241146781674954 | epot = -15.2215685074899 | etot = -14.6249037421074
+781000  ekin = 0.363445847501857 |  erot = 0.252244149939742 | epot = -15.2405937395992 | etot = -14.6249037421576
+782000  ekin = 0.372957766808644 |  erot = 0.264688770757683 | epot = -15.2625502798455 | etot = -14.6249037422792
+783000  ekin = 0.382969267748679 |  erot = 0.277702579811651 | epot = -15.2855755900109 | etot = -14.6249037424505
+784000  ekin = 0.391670514066047 |  erot = 0.290462881205936 | epot = -15.3070371379042 | etot = -14.6249037426322
+785000  ekin = 0.397003136152503 |  erot = 0.30223788282162 | epot = -15.3241447617521 | etot = -14.624903742778
+786000  ekin = 0.397244540913489 |  erot = 0.312520082334536 | epot = -15.3346683660962 | etot = -14.6249037428482
+787000  ekin = 0.391525061079608 |  erot = 0.321121025638165 | epot = -15.3375498295401 | etot = -14.6249037428223
+788000  ekin = 0.380116514494719 |  erot = 0.328198366843703 | epot = -15.3332186240439 | etot = -14.6249037427055
+789000  ekin = 0.364402868103514 |  erot = 0.334204933642789 | epot = -15.3235115442733 | etot = -14.624903742527
+790000  ekin = 0.34654788283668 |  erot = 0.339772664563971 | epot = -15.3112242897311 | etot = -14.6249037423304
+791000  ekin = 0.328969533927298 |  erot = 0.345562661329334 | epot = -15.2994359374173 | etot = -14.6249037421606
+792000  ekin = 0.313783234687856 |  erot = 0.352120250332508 | epot = -15.2908072270725 | etot = -14.6249037420521
+793000  ekin = 0.302371973145943 |  erot = 0.359769001652795 | epot = -15.2870447168187 | etot = -14.6249037420199
+794000  ekin = 0.295192752069597 |  erot = 0.368565036951676 | epot = -15.288661531079 | etot = -14.6249037420577
+795000  ekin = 0.291854072001344 |  erot = 0.378316728406861 | epot = -15.2950745425493 | etot = -14.6249037421411
+796000  ekin = 0.291420477240303 |  erot = 0.388659220599258 | epot = -15.3049834400759 | etot = -14.6249037422364
+797000  ekin = 0.292835767593939 |  erot = 0.39916067791523 | epot = -15.3169001878199 | etot = -14.6249037423108
+798000  ekin = 0.295321690654866 |  erot = 0.409429919731993 | epot = -15.329655352731 | etot = -14.6249037423441
+799000  ekin = 0.298615606685225 |  erot = 0.41919526946406 | epot = -15.3427146184839 | etot = -14.6249037423347
+800000  ekin = 0.302963113078809 |  erot = 0.428333265393227 | epot = -15.3562001207724 | etot = -14.6249037423004
+801000  ekin = 0.30886980741851 |  erot = 0.436842111958024 | epot = -15.3706156616477 | etot = -14.6249037422712
+802000  ekin = 0.316711643345927 |  erot = 0.444773620895207 | epot = -15.3863890065174 | etot = -14.6249037422763
+803000  ekin = 0.326365730601817 |  erot = 0.452151664704948 | epot = -15.4034211376386 | etot = -14.6249037423318
+804000  ekin = 0.337019280357668 |  erot = 0.458909057451191 | epot = -15.4208320802431 | etot = -14.6249037424342
+805000  ekin = 0.347244531512514 |  erot = 0.464865921885975 | epot = -15.4370141959586 | etot = -14.6249037425601
+806000  ekin = 0.355321558015248 |  erot = 0.469755825323994 | epot = -15.4499811260149 | etot = -14.6249037426756
+807000  ekin = 0.359699244804389 |  erot = 0.47328839989947 | epot = -15.4578913874509 | etot = -14.624903742747
+808000  ekin = 0.359442919436746 |  erot = 0.475225772200574 | epot = -15.4595724343886 | etot = -14.6249037427513
+809000  ekin = 0.354532149710961 |  erot = 0.475448148012512 | epot = -15.454884040406 | etot = -14.6249037426825
+810000  ekin = 0.345927121515436 |  erot = 0.473990365430211 | epot = -15.4448212294985 | etot = -14.6249037425528
+811000  ekin = 0.335391497319453 |  erot = 0.471042355239708 | epot = -15.4313375949476 | etot = -14.6249037423884
+812000  ekin = 0.325122479809057 |  erot = 0.466917662639856 | epot = -15.416943884672 | etot = -14.6249037422231
+813000  ekin = 0.31728183261798 |  erot = 0.462001954840949 | epot = -15.4041875295485 | etot = -14.6249037420896
+814000  ekin = 0.313538689250887 |  erot = 0.456696276151244 | epot = -15.3951387074148 | etot = -14.6249037420127
+815000  ekin = 0.314725301426621 |  erot = 0.451368238943233 | epot = -15.3909972823742 | etot = -14.6249037420043
+816000  ekin = 0.320674745952002 |  erot = 0.446320054204494 | epot = -15.3918985422185 | etot = -14.624903742062
+817000  ekin = 0.330264402529528 |  erot = 0.441777145069773 | epot = -15.3969452897695 | etot = -14.6249037421702
+818000  ekin = 0.341643112115936 |  erot = 0.437896324121525 | epot = -15.404443178542 | etot = -14.6249037423045
+819000  ekin = 0.352584467965967 |  erot = 0.43478868897098 | epot = -15.4122768993742 | etot = -14.6249037424372
+820000  ekin = 0.360890006680921 |  erot = 0.432549774286878 | epot = -15.4183435235106 | etot = -14.6249037425428
+821000  ekin = 0.364764924967774 |  erot = 0.431288293594747 | epot = -15.4209569611646 | etot = -14.624903742602
+822000  ekin = 0.36310132304895 |  erot = 0.431144612410167 | epot = -15.419149678065 | etot = -14.6249037426059
+823000  ekin = 0.355627506072524 |  erot = 0.432293079211457 | epot = -15.4128243278395 | etot = -14.6249037425555
+824000  ekin = 0.342909508000251 |  erot = 0.43492611819946 | epot = -15.4027393686613 | etot = -14.6249037424616
+825000  ekin = 0.326218347991422 |  erot = 0.439222871855163 | epot = -15.3903449621884 | etot = -14.6249037423418
+826000  ekin = 0.307298067027383 |  erot = 0.445309293137298 | epot = -15.3775111023813 | etot = -14.6249037422166
+827000  ekin = 0.288081469810276 |  erot = 0.453218819733682 | epot = -15.3662040316499 | etot = -14.6249037421059
+828000  ekin = 0.270403517644502 |  erot = 0.462862712071626 | epot = -15.358169971742 | etot = -14.6249037420259
+829000  ekin = 0.255756724313645 |  erot = 0.474017347276416 | epot = -15.354677813577 | etot = -14.624903741987
+830000  ekin = 0.245120383539843 |  erot = 0.486332016594477 | epot = -15.3563561421264 | etot = -14.6249037419921
+831000  ekin = 0.238883956789448 |  erot = 0.499357971990473 | epot = -15.3631456708169 | etot = -14.624903742037
+832000  ekin = 0.236868645662797 |  erot = 0.512595315428093 | epot = -15.3743677032021 | etot = -14.6249037421112
+833000  ekin = 0.238435989568506 |  erot = 0.525550909043033 | epot = -15.3888906408115 | etot = -14.6249037421999
+834000  ekin = 0.242658569127625 |  erot = 0.537797737790879 | epot = -15.405360049206 | etot = -14.6249037422875
+835000  ekin = 0.248518315375854 |  erot = 0.549024910270133 | epot = -15.4224469680061 | etot = -14.6249037423601
+836000  ekin = 0.255095050222772 |  erot = 0.559068449138662 | epot = -15.4390672417693 | etot = -14.6249037424078
+837000  ekin = 0.261712817640357 |  erot = 0.567916383628495 | epot = -15.4545329436954 | etot = -14.6249037424265
+838000  ekin = 0.268023056778553 |  erot = 0.575686784519793 | epot = -15.4686135837165 | etot = -14.6249037424181
+839000  ekin = 0.27401827032314 |  erot = 0.582582979367263 | epot = -15.4815049920797 | etot = -14.6249037423893
+840000  ekin = 0.279983100774025 |  erot = 0.588834754839967 | epot = -15.4937215979637 | etot = -14.6249037423497
+841000  ekin = 0.286398274628728 |  erot = 0.59463702433131 | epot = -15.5059390412703 | etot = -14.6249037423103
+842000  ekin = 0.293816650983536 |  erot = 0.600098453281003 | epot = -15.5188188465462 | etot = -14.6249037422817
+843000  ekin = 0.302726774569486 |  erot = 0.605208920749049 | epot = -15.5328394375911 | etot = -14.6249037422726
+844000  ekin = 0.313421069061172 |  erot = 0.609833296485301 | epot = -15.5481581078353 | etot = -14.6249037422889
+845000  ekin = 0.325887895394733 |  erot = 0.613733577818912 | epot = -15.5645252155452 | etot = -14.6249037423315
+846000  ekin = 0.339752400962196 |  erot = 0.616615984720894 | epot = -15.5812721280789 | etot = -14.6249037423958
+847000  ekin = 0.354292335348444 |  erot = 0.61819407953295 | epot = -15.5973901573525 | etot = -14.6249037424711
+848000  ekin = 0.368542667423182 |  erot = 0.618254639142345 | epot = -15.6117010491079 | etot = -14.6249037425423
+849000  ekin = 0.381474241843926 |  erot = 0.616711095273524 | epot = -15.6230890797115 | etot = -14.6249037425941
+850000  ekin = 0.392198266661771 |  erot = 0.613631554979492 | epot = -15.6307335642567 | etot = -14.6249037426155
+851000  ekin = 0.40012936773711 |  erot = 0.609234588535909 | epot = -15.6342676988772 | etot = -14.6249037426042
+852000  ekin = 0.405049998797733 |  erot = 0.603854451146916 | epot = -15.633808192512 | etot = -14.6249037425674
+853000  ekin = 0.407056563941561 |  erot = 0.597885334648249 | epot = -15.6298456411086 | etot = -14.6249037425187
+854000  ekin = 0.406415158938748 |  erot = 0.591718979210661 | epot = -15.6230378806227 | etot = -14.6249037424733
+855000  ekin = 0.403390043512858 |  erot = 0.585690332509252 | epot = -15.6139841184645 | etot = -14.6249037424423
+856000  ekin = 0.398116166002726 |  erot = 0.580042463525136 | epot = -15.6030623719571 | etot = -14.6249037424293
+857000  ekin = 0.390568016159967 |  erot = 0.574915889724967 | epot = -15.5903876483136 | etot = -14.6249037424286
+858000  ekin = 0.380638245096081 |  erot = 0.570361176880736 | epot = -15.5759031644054 | etot = -14.6249037424286
+859000  ekin = 0.368297168914653 |  erot = 0.566367903415377 | epot = -15.5595688147452 | etot = -14.6249037424151
+860000  ekin = 0.353771484486348 |  erot = 0.56289933566704 | epot = -15.5415745625316 | etot = -14.6249037423782
+861000  ekin = 0.337668189076058 |  erot = 0.55992119051608 | epot = -15.522493121908 | etot = -14.6249037423159
+862000  ekin = 0.320982687534733 |  erot = 0.55741511441171 | epot = -15.5033015441828 | etot = -14.6249037422364
+863000  ekin = 0.304965814691443 |  erot = 0.555372641472256 | epot = -15.4852421983211 | etot = -14.6249037421574
+864000  ekin = 0.290872653003623 |  erot = 0.553772082573975 | epot = -15.4695484776774 | etot = -14.6249037420998
+865000  ekin = 0.279660774249956 |  erot = 0.552546988655193 | epot = -15.4571115049878 | etot = -14.6249037420826
+866000  ekin = 0.271730646599716 |  erot = 0.551558423386406 | epot = -15.448192812101 | etot = -14.6249037421149
+867000  ekin = 0.266795961580917 |  erot = 0.550582916186157 | epot = -15.44228261996 | etot = -14.624903742193
+868000  ekin = 0.263936467175858 |  erot = 0.549323573880104 | epot = -15.4381637833559 | etot = -14.6249037422999
+869000  ekin = 0.261831470221839 |  erot = 0.547444696243376 | epot = -15.4341799088748 | etot = -14.6249037424095
+870000  ekin = 0.259116433169107 |  erot = 0.544622620095519 | epot = -15.4286427957584 | etot = -14.6249037424938
+871000  ekin = 0.25476611341807 |  erot = 0.540599894777859 | epot = -15.4202697507262 | etot = -14.6249037425303
+872000  ekin = 0.248397230690975 |  erot = 0.535228153627688 | epot = -15.4085291268279 | etot = -14.6249037425092
+873000  ekin = 0.240403953825284 |  erot = 0.528487826572668 | epot = -15.3937955228335 | etot = -14.6249037424356
+874000  ekin = 0.23188412578265 |  erot = 0.52047931782111 | epot = -15.3772671859324 | etot = -14.6249037423286
+875000  ekin = 0.224371090312889 |  erot = 0.51138848970078 | epot = -15.3606633222303 | etot = -14.6249037422166
+876000  ekin = 0.219440883379249 |  erot = 0.501436812694071 | epot = -15.3457814382023 | etot = -14.624903742129
+877000  ekin = 0.218302972735591 |  erot = 0.490831150818216 | epot = -15.3340378656416 | etot = -14.6249037420878
+878000  ekin = 0.221492456262699 |  erot = 0.479728387736622 | epot = -15.3261245861005 | etot = -14.6249037421012
+879000  ekin = 0.228756262274367 |  erot = 0.468225594693664 | epot = -15.3218855991281 | etot = -14.6249037421601
+880000  ekin = 0.239169160088235 |  erot = 0.456378166082075 | epot = -15.3204510684122 | etot = -14.6249037422419
+881000  ekin = 0.251443176614178 |  erot = 0.444238659512956 | epot = -15.3205855784449 | etot = -14.6249037423178
+882000  ekin = 0.264330844663498 |  erot = 0.431901289695958 | epot = -15.3211358767212 | etot = -14.6249037423617
+883000  ekin = 0.276992343361542 |  erot = 0.419534292632451 | epot = -15.3214303783535 | etot = -14.6249037423595
+884000  ekin = 0.289210952362652 |  erot = 0.407386172192625 | epot = -15.321500866868 | etot = -14.6249037423127
+885000  ekin = 0.301394205510712 |  erot = 0.395760928443729 | epot = -15.3220588761924 | etot = -14.6249037422379
+886000  ekin = 0.314368599205627 |  erot = 0.384968165379708 | epot = -15.3242405067466 | etot = -14.6249037421612
+887000  ekin = 0.329038341775269 |  erot = 0.375262338090432 | epot = -15.3292044219761 | etot = -14.6249037421104
+888000  ekin = 0.3460151111552 |  erot = 0.366788650327974 | epot = -15.337707503589 | etot = -14.6249037421058
+889000  ekin = 0.365329693883301 |  erot = 0.359550947377142 | epot = -15.3497843834163 | etot = -14.6249037421559
+890000  ekin = 0.386310696217007 |  erot = 0.353410826837943 | epot = -15.364625265308 | etot = -14.6249037422531
+891000  ekin = 0.40766808705505 |  erot = 0.348119126036606 | epot = -15.3806909554677 | etot = -14.624903742376
+892000  ekin = 0.427761236103282 |  erot = 0.343372786941987 | epot = -15.3960377655415 | etot = -14.6249037424963
+893000  ekin = 0.444977236019449 |  erot = 0.33888352569265 | epot = -15.4087645042971 | etot = -14.624903742585
+894000  ekin = 0.458112158680458 |  erot = 0.334441343917185 | epot = -15.4174572452192 | etot = -14.6249037426215
+895000  ekin = 0.466648008331883 |  erot = 0.329956933565113 | epot = -15.4215086844963 | etot = -14.6249037425993
+896000  ekin = 0.470850232519732 |  erot = 0.325472374552551 | epot = -15.4212263495988 | etot = -14.6249037425265
+897000  ekin = 0.471664510488006 |  erot = 0.321137893833118 | epot = -15.4177061467451 | etot = -14.624903742424
+898000  ekin = 0.470447771985807 |  erot = 0.317161282107798 | epot = -15.4125127964124 | etot = -14.6249037423188
+899000  ekin = 0.468609320535655 |  erot = 0.313743247831532 | epot = -15.407256310605 | etot = -14.6249037422378
+900000  ekin = 0.467255363896805 |  erot = 0.311015004595507 | epot = -15.403174110693 | etot = -14.6249037422007
+901000  ekin = 0.466923299456955 |  erot = 0.308993431077898 | epot = -15.4008204727509 | etot = -14.624903742216
+902000  ekin = 0.467466399705958 |  erot = 0.307564919774008 | epot = -15.3999350617591 | etot = -14.6249037422791
+903000  ekin = 0.468112799245358 |  erot = 0.306502589385531 | epot = -15.3995191310034 | etot = -14.6249037423725
+904000  ekin = 0.467682260080958 |  erot = 0.305513914729679 | epot = -15.398099917282 | etot = -14.6249037424714
+905000  ekin = 0.464906903208091 |  erot = 0.304308207539486 | epot = -15.3941188532968 | etot = -14.6249037425492
+906000  ekin = 0.458775313350218 |  erot = 0.302667437698602 | epot = -15.386346493633 | etot = -14.6249037425842
+907000  ekin = 0.448811106797068 |  erot = 0.300501710925682 | epot = -15.3742165602888 | etot = -14.624903742566
+908000  ekin = 0.435212888278286 |  erot = 0.297873922704326 | epot = -15.3579905534802 | etot = -14.6249037424976
+909000  ekin = 0.418821166578994 |  erot = 0.294986492955548 | epot = -15.338711401929 | etot = -14.6249037423944
+910000  ekin = 0.400928155652122 |  erot = 0.292134043124749 | epot = -15.3179659410565 | etot = -14.6249037422796
+911000  ekin = 0.382990731318649 |  erot = 0.289635345607696 | epot = -15.2975298191034 | etot = -14.6249037421771
+912000  ekin = 0.366329155569864 |  erot = 0.28776245704618 | epot = -15.2789953547216 | etot = -14.6249037421055
+913000  ekin = 0.351888443631227 |  erot = 0.286683662572629 | epot = -15.2634758482788 | etot = -14.624903742075
+914000  ekin = 0.340111462795541 |  erot = 0.286431278414487 | epot = -15.2514464832954 | etot = -14.6249037420854
+915000  ekin = 0.330936398540049 |  erot = 0.286898247267082 | epot = -15.2427383879356 | etot = -14.6249037421284
+916000  ekin = 0.323899271601486 |  erot = 0.287861143478391 | epot = -15.2366641572706 | etot = -14.6249037421907
+917000  ekin = 0.318302399047232 |  erot = 0.289022784865087 | epot = -15.2322289261691 | etot = -14.6249037422568
+918000  ekin = 0.313403328231463 |  erot = 0.290065205370856 | epot = -15.2283722759152 | etot = -14.6249037423129
+919000  ekin = 0.308582994046901 |  erot = 0.290702987753991 | epot = -15.2241897241499 | etot = -14.624903742349
+920000  ekin = 0.303462620954368 |  erot = 0.290727692025052 | epot = -15.2190940553399 | etot = -14.6249037423605
+921000  ekin = 0.297952758522196 |  erot = 0.290036267627498 | epot = -15.2128927684978 | etot = -14.6249037423481
+922000  ekin = 0.29223232916649 |  erot = 0.28863969692327 | epot = -15.2057757684075 | etot = -14.6249037423178
+923000  ekin = 0.286668877937277 |  erot = 0.286652137103424 | epot = -15.1982247573193 | etot = -14.6249037422786
+924000  ekin = 0.28170186865761 |  erot = 0.28426466875578 | epot = -15.1908702796539 | etot = -14.6249037422405
+925000  ekin = 0.277717553237222 |  erot = 0.281710557645316 | epot = -15.1843318530947 | etot = -14.6249037422121
+926000  ekin = 0.274945509178671 |  erot = 0.279230091666927 | epot = -15.1790793430443 | etot = -14.6249037421988
+927000  ekin = 0.273402631519431 |  erot = 0.277042382113437 | epot = -15.1753487558338 | etot = -14.624903742201
+928000  ekin = 0.272900230271358 |  erot = 0.275329232545622 | epot = -15.1731332050314 | etot = -14.6249037422144
+929000  ekin = 0.273115271901108 |  erot = 0.274232799537457 | epot = -15.1722518136694 | etot = -14.6249037422308
+930000  ekin = 0.273710515356084 |  erot = 0.273865029644295 | epot = -15.1724792872405 | etot = -14.6249037422402
+931000  ekin = 0.274474107140427 |  erot = 0.274323617229163 | epot = -15.1737014666035 | etot = -14.6249037422339
+932000  ekin = 0.275440857683932 |  erot = 0.275707340217243 | epot = -15.1760519401082 | etot = -14.624903742207
+933000  ekin = 0.276957575782685 |  erot = 0.278123705988738 | epot = -15.1799850239326 | etot = -14.6249037421612
+934000  ekin = 0.279664435384645 |  erot = 0.281683992543778 | epot = -15.186252170033 | etot = -14.6249037421046
+935000  ekin = 0.284382433297568 |  erot = 0.286484503522986 | epot = -15.1957706788719 | etot = -14.6249037420513
+936000  ekin = 0.291920557580458 |  erot = 0.292577187598382 | epot = -15.2094014871973 | etot = -14.6249037420184
+937000  ekin = 0.302840159170039 |  erot = 0.299936553990847 | epot = -15.2276804551831 | etot = -14.6249037420222
+938000  ekin = 0.317231541763436 |  erot = 0.308432066638964 | epot = -15.2505673504756 | etot = -14.6249037420732
+939000  ekin = 0.334562734704465 |  erot = 0.317815317270747 | epot = -15.277281794148 | etot = -14.6249037421728
+940000  ekin = 0.35364952180483 |  erot = 0.327729086105148 | epot = -15.3062823502215 | etot = -14.6249037423115
+941000  ekin = 0.372770367646405 |  erot = 0.337741122003473 | epot = -15.3354152321199 | etot = -14.62490374247
+942000  ekin = 0.389915662531244 |  erot = 0.34739974979893 | epot = -15.3622191549524 | etot = -14.6249037426222
+943000  ekin = 0.403126345738701 |  erot = 0.356302369933728 | epot = -15.3843324584131 | etot = -14.6249037427407
+944000  ekin = 0.410851754405684 |  erot = 0.364163156178504 | epot = -15.3999186533874 | etot = -14.6249037428032
+945000  ekin = 0.41224792095984 |  erot = 0.370864511414023 | epot = -15.4080161751712 | etot = -14.6249037427973
+946000  ekin = 0.407348747779498 |  erot = 0.376479254456982 | epot = -15.4087317449601 | etot = -14.6249037427236
+947000  ekin = 0.397071124216324 |  erot = 0.381256899558077 | epot = -15.4032317663699 | etot = -14.6249037425955
+948000  ekin = 0.38305345572573 |  erot = 0.385576026490354 | epot = -15.3935332246524 | etot = -14.6249037424363
+949000  ekin = 0.367364810069699 |  erot = 0.389872987608877 | epot = -15.3821415399525 | etot = -14.624903742274
+950000  ekin = 0.352149150210297 |  erot = 0.394562514442363 | epot = -15.3716154067876 | etot = -14.6249037421349
+951000  ekin = 0.339280178142264 |  erot = 0.399966938640697 | epot = -15.364150858822 | etot = -14.6249037420391
+952000  ekin = 0.330096120378427 |  erot = 0.406268489131276 | epot = -15.3612683515059 | etot = -14.6249037419962
+953000  ekin = 0.32526183166892 |  erot = 0.413492937870355 | epot = -15.3636585115441 | etot = -14.6249037420048
+954000  ekin = 0.324774911928697 |  erot = 0.421526046052984 | epot = -15.3712047000353 | etot = -14.6249037420537
+955000  ekin = 0.328098170458837 |  erot = 0.430156858160225 | epot = -15.3831587707443 | etot = -14.6249037421253
+956000  ekin = 0.334370903123397 |  erot = 0.439135698167057 | epot = -15.3984103434923 | etot = -14.6249037422019
+957000  ekin = 0.342633913360124 |  erot = 0.44823123979963 | epot = -15.4157688954295 | etot = -14.6249037422697
+958000  ekin = 0.352004139469675 |  erot = 0.457271615168161 | epot = -15.4341794969606 | etot = -14.6249037423228
+959000  ekin = 0.361755395785515 |  erot = 0.466159587644429 | epot = -15.4528187257936 | etot = -14.6249037423637
+960000  ekin = 0.37129634840351 |  erot = 0.474860087933521 | epot = -15.4710601787381 | etot = -14.624903742401
+961000  ekin = 0.380073790913227 |  erot = 0.483367158176183 | epot = -15.4883446915346 | etot = -14.6249037424452
+962000  ekin = 0.387455548951145 |  erot = 0.491663490522134 | epot = -15.5040227819764 | etot = -14.6249037425031
+963000  ekin = 0.392654097313064 |  erot = 0.499687295633833 | epot = -15.5172451355218 | etot = -14.6249037425749
+964000  ekin = 0.394737939560465 |  erot = 0.507318071997362 | epot = -15.52695975421 | etot = -14.6249037426522
+965000  ekin = 0.392748486468401 |  erot = 0.514386334668901 | epot = -15.5320385638565 | etot = -14.6249037427192
+966000  ekin = 0.385905473254046 |  erot = 0.520705106529118 | epot = -15.5315143225403 | etot = -14.6249037427571
+967000  ekin = 0.373852021646475 |  erot = 0.526114369236053 | epot = -15.5248701336312 | etot = -14.6249037427486
+968000  ekin = 0.356869417136842 |  erot = 0.530525868586128 | epot = -15.5122990284073 | etot = -14.6249037426844
+969000  ekin = 0.335986889835165 |  erot = 0.533955228285004 | epot = -15.4948458606873 | etot = -14.6249037425671
+970000  ekin = 0.312927788673001 |  erot = 0.536531428462375 | epot = -15.4743629595488 | etot = -14.6249037424134
+971000  ekin = 0.289872105907279 |  erot = 0.538479668129898 | epot = -15.4532555162884 | etot = -14.6249037422512
+972000  ekin = 0.269070232406882 |  erot = 0.5400808983618 | epot = -15.4340548728819 | etot = -14.6249037421133
+973000  ekin = 0.252397022945549 |  erot = 0.54161782723096 | epot = -15.4189185922049 | etot = -14.6249037420284
+974000  ekin = 0.240964852822479 |  erot = 0.543321042151966 | epot = -15.4091896369876 | etot = -14.6249037420132
+975000  ekin = 0.23490216482404 |  erot = 0.545328986458525 | epot = -15.4051348933507 | etot = -14.6249037420682
+976000  ekin = 0.233353466621782 |  erot = 0.547671994179659 | epot = -15.4059292029795 | etot = -14.6249037421781
+977000  ekin = 0.234692201089083 |  erot = 0.550284513866881 | epot = -15.4098804572724 | etot = -14.6249037423164
+978000  ekin = 0.236887903180263 |  erot = 0.553043053342472 | epot = -15.4148346989741 | etot = -14.6249037424514
+979000  ekin = 0.237945797131594 |  erot = 0.555821040963433 | epot = -15.4186705806471 | etot = -14.6249037425521
+980000  ekin = 0.236334546963168 |  erot = 0.558547250125055 | epot = -15.4197855396823 | etot = -14.6249037425941
+981000  ekin = 0.231322843924042 |  erot = 0.561252158432646 | epot = -15.4174787449221 | etot = -14.6249037425654
+982000  ekin = 0.223154169544533 |  erot = 0.564087592074629 | epot = -15.4121455040889 | etot = -14.6249037424697
+983000  ekin = 0.213008719539339 |  erot = 0.567310103886669 | epot = -15.4052225657532 | etot = -14.6249037423272
+984000  ekin = 0.202740628548441 |  erot = 0.571227590062575 | epot = -15.3988719607827 | etot = -14.6249037421716
+985000  ekin = 0.194435665154694 |  erot = 0.576119771487871 | epot = -15.3954591786846 | etot = -14.624903742042
+986000  ekin = 0.189894304519126 |  erot = 0.58215285815263 | epot = -15.3969509046435 | etot = -14.6249037419717
+987000  ekin = 0.190182835424942 |  erot = 0.589313613953793 | epot = -15.4044001913571 | etot = -14.6249037419783
+988000  ekin = 0.195390213187374 |  erot = 0.597385005524008 | epot = -15.4176789607685 | etot = -14.6249037420571
+989000  ekin = 0.204671362362343 |  erot = 0.605974905403727 | epot = -15.4355500099486 | etot = -14.6249037421825
+990000  ekin = 0.216563394578633 |  erot = 0.614593273597528 | epot = -15.4560604104923 | etot = -14.6249037423162
+991000  ekin = 0.229465191861939 |  erot = 0.622757127490605 | epot = -15.477126061773 | etot = -14.6249037424204
+992000  ekin = 0.24211427112869 |  erot = 0.630092599916922 | epot = -15.4971106135161 | etot = -14.6249037424704
+993000  ekin = 0.253902581479766 |  erot = 0.636403793831493 | epot = -15.5152101177725 | etot = -14.6249037424612
+994000  ekin = 0.264939510335544 |  erot = 0.641689105047928 | epot = -15.5315323577914 | etot = -14.6249037424079
+995000  ekin = 0.275864888578878 |  erot = 0.646102898208469 | epot = -15.5468715291258 | etot = -14.6249037423384
+996000  ekin = 0.287497820769962 |  erot = 0.649877086441122 | epot = -15.562278649495 | etot = -14.6249037422839
+997000  ekin = 0.300450307467282 |  erot = 0.653227423573226 | epot = -15.578581473309 | etot = -14.6249037422685
+998000  ekin = 0.314829914377661 |  erot = 0.656270894957595 | epot = -15.5960045516386 | etot = -14.6249037423033
+999000  ekin = 0.330110494517446 |  erot = 0.658973630822486 | epot = -15.613987867725 | etot = -14.6249037423851
+1000000  ekin = 0.345190458651126 |  erot = 0.66113833946702 | epot = -15.6312325406162 | etot = -14.624903742498
+ 1000000  0.025569664   -1.5839232  0.020799898   -1.5286042 -3.5789082e-06 
+Loop time of 30.1999 on 4 procs for 1000000 steps with 10 atoms
+
+Performance: 28609.339 tau/day, 33112.661 timesteps/s
+96.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.90762    | 10.291     | 18.476     | 234.3 | 34.08
+Bond    | 0.11783    | 0.39332    | 0.61914    |  34.0 |  1.30
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 2.8711     | 3.8042     | 4.7159     |  34.0 | 12.60
+Output  | 2e-05      | 3.15e-05   | 3.6e-05    |   0.0 |  0.00
+Modify  | 0.27052    | 1.1583     | 1.9428     |  63.9 |  3.84
+Other   |            | 14.55      |            |       | 48.19
+
+Nlocal:    2.5 ave 5 max 0 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Nghost:    7.5 ave 10 max 5 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Neighs:    18.5 ave 35 max 0 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+
+Total # of neighbors = 74
+Ave neighs/atom = 7.4
+Ave special neighs/atom = 3.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:30

From e2a7cdc4f75ea7f316bf9b555fa5198afd5eab9b Mon Sep 17 00:00:00 2001
From: Oliver Henrich <ohenrich@users.noreply.github.com>
Date: Fri, 19 Jul 2019 12:20:56 +0100
Subject: [PATCH 500/760] Updated extended documentation

---
 doc/src/PDF/USER-CGDNA.pdf | Bin 4230705 -> 4230823 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)

diff --git a/doc/src/PDF/USER-CGDNA.pdf b/doc/src/PDF/USER-CGDNA.pdf
index 7fcf3660156a903ec1ea7ec984ef4f8b11c73bbe..2577875f687a372fd334748c1eabc0e44fba7f6a 100644
GIT binary patch
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From 57fd9723a5720a62e2a4fcb81413712a8bb693ef Mon Sep 17 00:00:00 2001
From: Oliver Henrich <ohenrich@users.noreply.github.com>
Date: Fri, 19 Jul 2019 12:30:01 +0100
Subject: [PATCH 501/760] Added comment on new duplex3

---
 examples/USER/cgdna/README | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/examples/USER/cgdna/README b/examples/USER/cgdna/README
index 7b05418661..e97910d2e1 100644
--- a/examples/USER/cgdna/README
+++ b/examples/USER/cgdna/README
@@ -22,6 +22,14 @@ A - C - G - T - A - C - G - T
 |   |   |   |   |   |   |   |
 T - G - C - A   T - G - C - A
 
+/examples/duplex3:
+This is basically the duplex1 run with both nucleotide mass and moment
+of inertia set to the values of the standalone implementation of oxDNA, 
+which are M=I=1. To achieve this, the masses were set directly, whereas
+the diameter of the ellipsoid in the data file was changed to 3.16227766.
+This allows direct comparision of e.g. trajectory data or energies on a
+per-timestep basis until numerical noise leads eventually to deviations. 
+
 /util:
 This directory contains a simple python setup tool which creates 
 single straight or helical DNA strands, DNA duplexes or arrays of DNA 

From 0ee0ea109caae1c8416c579b8db88f80fc4dbd02 Mon Sep 17 00:00:00 2001
From: Oliver Henrich <ohenrich@users.noreply.github.com>
Date: Fri, 19 Jul 2019 12:43:37 +0100
Subject: [PATCH 502/760] Removed references to pair_oxdna2_stk

---
 src/USER-CGDNA/Install.sh | 2 --
 src/USER-CGDNA/README     | 2 +-
 2 files changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/USER-CGDNA/Install.sh b/src/USER-CGDNA/Install.sh
index a0721d5bde..fa62b0daf2 100755
--- a/src/USER-CGDNA/Install.sh
+++ b/src/USER-CGDNA/Install.sh
@@ -48,9 +48,7 @@ action  pair_oxdna2_excv.h atom_vec_ellipsoid.h
 action  pair_oxdna_hbond.cpp atom_vec_ellipsoid.h
 action  pair_oxdna_hbond.h atom_vec_ellipsoid.h
 action  pair_oxdna_stk.cpp atom_vec_ellipsoid.h
-action  pair_oxdna2_stk.cpp atom_vec_ellipsoid.h
 action  pair_oxdna_stk.h atom_vec_ellipsoid.h
-action  pair_oxdna2_stk.h atom_vec_ellipsoid.h
 action  pair_oxdna_xstk.cpp atom_vec_ellipsoid.h
 action  pair_oxdna_xstk.h atom_vec_ellipsoid.h
 action  pair_oxdna2_dh.cpp atom_vec_ellipsoid.h
diff --git a/src/USER-CGDNA/README b/src/USER-CGDNA/README
index 8e3f16372c..48d6178d13 100644
--- a/src/USER-CGDNA/README
+++ b/src/USER-CGDNA/README
@@ -73,7 +73,7 @@ pair_oxdna_xstk.cpp:  cross-stacking interaction between nucleotides
 pair_oxdna_coaxstk.cpp:  coaxial stacking interaction between nucleotides
 
 
-pair_oxdna2_excv.cpp, pair_oxdna2_stk.cpp, pair_oxdna2_coaxstk.cpp:
+pair_oxdna2_excv.cpp, pair_oxdna2_coaxstk.cpp:
                      corresponding pair styles in oxDNA2 (see [3])
 
 pair_oxdna2_dh.cpp:  Debye-Hueckel electrostatic interaction between backbone

From c2643a519e1b81bed24cd862c7589bfe706974c8 Mon Sep 17 00:00:00 2001
From: Oliver Henrich <ohenrich@users.noreply.github.com>
Date: Fri, 19 Jul 2019 13:29:39 +0100
Subject: [PATCH 503/760] Clarified explanation of new example3

---
 examples/USER/cgdna/README | 15 +++++++++------
 1 file changed, 9 insertions(+), 6 deletions(-)

diff --git a/examples/USER/cgdna/README b/examples/USER/cgdna/README
index e97910d2e1..8a9dc44359 100644
--- a/examples/USER/cgdna/README
+++ b/examples/USER/cgdna/README
@@ -23,12 +23,15 @@ A - C - G - T - A - C - G - T
 T - G - C - A   T - G - C - A
 
 /examples/duplex3:
-This is basically the duplex1 run with both nucleotide mass and moment
-of inertia set to the values of the standalone implementation of oxDNA, 
-which are M=I=1. To achieve this, the masses were set directly, whereas
-the diameter of the ellipsoid in the data file was changed to 3.16227766.
-This allows direct comparision of e.g. trajectory data or energies on a
-per-timestep basis until numerical noise leads eventually to deviations. 
+This is basically the duplex1 run with sequence-dependent stacking
+and hydrogen-bonding strengths enabled and both nucleotide mass and 
+moment of inertia set to the value of the standalone implementation 
+of oxDNA (M = I = 1). To achieve this, the masses can be set directly 
+in the input and data file, whereas the moment of inertia is set via 
+the diameter of the ellipsoid in the data file and has a value of 3.16227766.
+The change of mass and moment of inertia allows direct comparision of 
+e.g. trajectory data, energies or time-dependent observables on a per-timestep 
+basis until numerical noise causes deviations at later simulation times. 
 
 /util:
 This directory contains a simple python setup tool which creates 

From babbdaff2c37c5d6e7fdcaa0b1b05c2cf67c55ac Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 19 Jul 2019 08:31:04 -0400
Subject: [PATCH 504/760] step version string for next patch release

---
 doc/lammps.1       | 2 +-
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/lammps.1 b/doc/lammps.1
index 7ba31bfd06..4685ad22a3 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,4 +1,4 @@
-.TH LAMMPS "18 June 2019" "2019-06-18"
+.TH LAMMPS "19 July 2019" "2019-07-19"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index ba6ab8aac7..80d72aac57 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="18 Jun 2019 version">
+<META NAME="docnumber" CONTENT="19 Jul 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-18 Jun 2019 version :c,h2
+19 Jul 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index c2f6fcaf92..8a8cbec57e 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "18 Jun 2019"
+#define LAMMPS_VERSION "19 Jul 2019"

From 4c328bf846a2f0543f06e2bae0c7ec62411d5b4d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 19 Jul 2019 10:39:06 -0400
Subject: [PATCH 505/760] add metachars '\i' and '\f' to regexp for interger
 and floating point number chars

---
 src/utils.cpp | 29 +++++++++++++++++++++++++++++
 1 file changed, 29 insertions(+)

diff --git a/src/utils.cpp b/src/utils.cpp
index bbda22f24c..a27a53e600 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -39,6 +39,10 @@
  *   '\W'       Non-alphanumeric
  *   '\d'       Digits, [0-9]
  *   '\D'       Non-digits
+ *   '\i'       Integer chars, [0-9], '+' and '-'
+ *   '\I'       Non-integers
+ *   '\f'       Floating point number chars, [0-9], '.', 'e', 'E', '+' and '-'
+ *   '\F'       Non-floats
  *
  * *NOT* supported:
  *   '[^abc]'   Inverted class
@@ -307,6 +311,7 @@ extern "C" {
 
   enum { UNUSED, DOT, BEGIN, END, QUESTIONMARK, STAR, PLUS,
          CHAR, CHAR_CLASS, INV_CHAR_CLASS, DIGIT, NOT_DIGIT,
+         INTEGER, NOT_INTEGER, FLOAT, NOT_FLOAT,
          ALPHA, NOT_ALPHA, WHITESPACE, NOT_WHITESPACE /*, BRANCH */ };
 
   typedef struct regex_t {
@@ -324,6 +329,8 @@ extern "C" {
   static int matchplus(regex_t p, regex_t *pattern, const char *text);
   static int matchone(regex_t p, char c);
   static int matchdigit(char c);
+  static int matchint(char c);
+  static int matchfloat(char c);
   static int matchalpha(char c);
   static int matchwhitespace(char c);
   static int matchmetachar(char c, const char *str);
@@ -395,6 +402,10 @@ extern "C" {
             /* Meta-character: */
           case 'd': {    re_compiled[j].type = DIGIT;            } break;
           case 'D': {    re_compiled[j].type = NOT_DIGIT;        } break;
+          case 'i': {    re_compiled[j].type = INTEGER;          } break;
+          case 'I': {    re_compiled[j].type = NOT_INTEGER;      } break;
+          case 'f': {    re_compiled[j].type = FLOAT;            } break;
+          case 'F': {    re_compiled[j].type = NOT_FLOAT;        } break;
           case 'w': {    re_compiled[j].type = ALPHA;            } break;
           case 'W': {    re_compiled[j].type = NOT_ALPHA;        } break;
           case 's': {    re_compiled[j].type = WHITESPACE;       } break;
@@ -467,6 +478,16 @@ extern "C" {
     return ((c >= '0') && (c <= '9'));
   }
 
+  static int matchint(char c)
+  {
+    return (matchdigit(c) || (c == '-') || (c == '+'));
+  }
+
+  static int matchfloat(char c)
+  {
+    return (matchint(c) || (c == '.') || (c == 'e') || (c == 'E'));
+  }
+
   static int matchalpha(char c)
   {
     return ((c >= 'a') && (c <= 'z')) || ((c >= 'A') && (c <= 'Z'));
@@ -502,6 +523,10 @@ extern "C" {
     switch (str[0]) {
     case 'd': return  matchdigit(c);
     case 'D': return !matchdigit(c);
+    case 'i': return  matchint(c);
+    case 'I': return !matchint(c);
+    case 'f': return  matchfloat(c);
+    case 'F': return !matchfloat(c);
     case 'w': return  matchalphanum(c);
     case 'W': return !matchalphanum(c);
     case 's': return  matchwhitespace(c);
@@ -544,6 +569,10 @@ extern "C" {
     case INV_CHAR_CLASS: return !matchcharclass(c, (const char *)p.ccl);
     case DIGIT:          return  matchdigit(c);
     case NOT_DIGIT:      return !matchdigit(c);
+    case INTEGER:        return  matchint(c);
+    case NOT_INTEGER:    return !matchint(c);
+    case FLOAT:          return  matchfloat(c);
+    case NOT_FLOAT:      return !matchfloat(c);
     case ALPHA:          return  matchalphanum(c);
     case NOT_ALPHA:      return !matchalphanum(c);
     case WHITESPACE:     return  matchwhitespace(c);

From 4f7c95d87e77f880415405910f3e06c4b70b1ca6 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 19 Jul 2019 17:13:38 +0200
Subject: [PATCH 506/760] Update compute.txt

Addition of a few one-liners
---
 doc/src/compute.txt | 89 ++++++++++++++++++++++-----------------------
 1 file changed, 43 insertions(+), 46 deletions(-)

diff --git a/doc/src/compute.txt b/doc/src/compute.txt
index 87dbee57d6..53ed373aa5 100644
--- a/doc/src/compute.txt
+++ b/doc/src/compute.txt
@@ -171,42 +171,40 @@ The individual style names on the "Commands
 compute"_Commands_compute.html doc page are followed by one or more of
 (g,i,k,o,t) to indicate which accelerated styles exist.
 
-"ackland/atom"_compute_ackland_atom.html -
+"ackland/atom"_compute_ackland_atom.html - determines the local lattice structure based on the Ackland formulation
 "adf"_compute_adf.html - angular distribution function of triples of atoms
 "aggregate/atom"_compute_cluster_atom.html - aggregate ID for each atom
-"angle"_compute_angle.html -
-"angle/local"_compute_angle_local.html -
-"angle/local"_compute_bond_local.html - theta and energy of each angle
+"angle"_compute_angle.html - energy of each angle sub-style
+"angle/local"_compute_angle_local.html - theta and energy of each angle
 "angmom/chunk"_compute_angmom_chunk.html - angular momentum for each chunk
-"basal/atom"_compute_basal_atom.html -
+"basal/atom"_compute_basal_atom.html - calculates the hexagonal close-packed “c” lattice vector of each atom
 "body/local"_compute_body_local.html - attributes of body sub-particles
-"bond"_compute_bond.html - values computed by a bond style
+"bond"_compute_bond.html - energy of each bond sub-style
 "bond/local"_compute_bond_local.html - distance and energy of each bond
 "centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom
 "chunk/atom"_compute_chunk_atom.html - assign chunk IDs to each atom
 "chunk/spread/atom"_compute_chunk_spread_atom.html - spreads chunk values to each atom in chunk
 "cluster/atom"_compute_cluster_atom.html - cluster ID for each atom
 "cna/atom"_compute_cna_atom.html - common neighbor analysis (CNA) for each atom
-"cnp/atom"_compute_cnp_atom.html -
+"cnp/atom"_compute_cnp_atom.html - common neighborhood parameter (CNP) for each atom
 "com"_compute_com.html - center-of-mass of group of atoms
 "com/chunk"_compute_com_chunk.html - center-of-mass for each chunk
 "contact/atom"_compute_contact_atom.html - contact count for each spherical particle
 "coord/atom"_compute_coord_atom.html - coordination number for each atom
 "damage/atom"_compute_damage_atom.html - Peridynamic damage for each atom
-"dihedral"_compute_dihedral.html -
+"dihedral"_compute_dihedral.html - energy of each dihedral sub-style
 "dihedral/local"_compute_dihedral_local.html - angle of each dihedral
 "dilatation/atom"_compute_dilatation_atom.html - Peridynamic dilatation for each atom
-"dipole/chunk"_compute_dipole_chunk.html -
+"dipole/chunk"_compute_dipole_chunk.html - dipole vector and total dipole for each chunk
 "displace/atom"_compute_displace_atom.html - displacement of each atom
 "dpd"_compute_dpd.html -
 "dpd/atom"_compute_dpd_atom.html -
-"edpd/temp/atom"_compute_edpd_temp_atom.html -
-"entropy/atom"_compute_entropy_atom.html -
+"edpd/temp/atom"_compute_edpd_temp_atom.html - per-atom temperature for each eDPD particle in a group
+"entropy/atom"_compute_entropy_atom.html - pair entropy fingerprint of each atom
 "erotate/asphere"_compute_erotate_asphere.html - rotational energy of aspherical particles
 "erotate/rigid"_compute_erotate_rigid.html - rotational energy of rigid bodies
 "erotate/sphere"_compute_erotate_sphere.html - rotational energy of spherical particles
-"erotate/sphere/atom"_compute_erotate_sphere.html - rotational energy for each spherical particle
-"erotate/sphere/atom"_compute_erotate_sphere_atom.html -
+"erotate/sphere/atom"_compute_erotate_sphere_atom.html - rotational energy for each spherical particle
 "event/displace"_compute_event_displace.html - detect event on atom displacement
 "fep"_compute_fep.html -
 "force/tally"_compute_tally.html -
@@ -218,17 +216,17 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "heat/flux"_compute_heat_flux.html - heat flux through a group of atoms
 "heat/flux/tally"_compute_tally.html -
 "hexorder/atom"_compute_hexorder_atom.html - bond orientational order parameter q6
-"improper"_compute_improper.html -
+"improper"_compute_improper.html - energy of each improper sub-style
 "improper/local"_compute_improper_local.html - angle of each improper
 "inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk
 "ke"_compute_ke.html - translational kinetic energy
 "ke/atom"_compute_ke_atom.html - kinetic energy for each atom
-"ke/atom/eff"_compute_ke_atom_eff.html -
-"ke/eff"_compute_ke_eff.html -
+"ke/atom/eff"_compute_ke_atom_eff.html - per-atom translational and radial kinetic energy in the electron force field model
+"ke/eff"_compute_ke_eff.html - kinetic energy of a group of nuclei and electrons in the electron force field model
 "ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies
-"meso/e/atom"_compute_meso_e_atom.html -
-"meso/rho/atom"_compute_meso_rho_atom.html -
-"meso/t/atom"_compute_meso_t_atom.html -
+"meso/e/atom"_compute_meso_e_atom.html - per-atom internal energy of Smooth-Particle Hydrodynamics atoms
+"meso/rho/atom"_compute_meso_rho_atom.html - per-atom mesoscopic density of Smooth-Particle Hydrodynamics atoms
+"meso/t/atom"_compute_meso_t_atom.html - per-atom internal temperature of Smooth-Particle Hydrodynamics atoms
 "msd"_compute_msd.html - mean-squared displacement of group of atoms
 "msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk
 "msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms
@@ -242,73 +240,72 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "pe/tally"_compute_tally.html -
 "plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom
 "pressure"_compute_pressure.html - total pressure and pressure tensor
-"pressure/cylinder"_compute_pressure_cylinder.html -
-"pressure/uef"_compute_pressure_uef.html -
+"pressure/cylinder"_compute_pressure_cylinder.html - pressure tensor in cylindrical coordinates
+"pressure/uef"_compute_pressure_uef.html - pressure tensor in the reference frame of an applied flow field 
 "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays
 "property/chunk"_compute_property_chunk.html - extract various per-chunk attributes
 "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays
-"ptm/atom"_compute_ptm_atom.html -
+"ptm/atom"_compute_ptm_atom.html - determines the local lattice structure based on the Polyhedral Template Matching method
 "rdf"_compute_rdf.html - radial distribution function g(r) histogram of group of atoms
 "reduce"_compute_reduce.html - combine per-atom quantities into a single global value
 "reduce/chunk"_compute_reduce_chunk.html - reduce per-atom quantities within each chunk
 "reduce/region"_compute_reduce.html - same as compute reduce, within a region
 "rigid/local"_compute_rigid_local.html - extract rigid body attributes
-"saed"_compute_saed.html -
+"saed"_compute_saed.html - electron diffraction intensity on a mesh of reciprocal lattice nodes
 "slice"_compute_slice.html - extract values from global vector or array
 "smd/contact/radius"_compute_smd_contact_radius.html -
-"smd/damage"_compute_smd_damage.html -
+"smd/damage"_compute_smd_damage.html - damage status of SPH particles in Smooth Mach Dynamics
 "smd/hourglass/error"_compute_smd_hourglass_error.html -
-"smd/internal/energy"_compute_smd_internal_energy.html -
-"smd/plastic/strain"_compute_smd_plastic_strain.html -
-"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html -
-"smd/rho"_compute_smd_rho.html -
-"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html -
-"smd/tlsph/dt"_compute_smd_tlsph_dt.html -
+"smd/internal/energy"_compute_smd_internal_energy.html - per-particle enthalpy in Smooth Mach Dynamics
+"smd/plastic/strain"_compute_smd_plastic_strain.html - equivalent plastic strain per particle in Smooth Mach Dynamics
+"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html - time rate of the equivalent plastic strain in Smooth Mach Dynamics
+"smd/rho"_compute_smd_rho.html - per-particle mass density in Smooth Mach Dynamics
+"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html - deformation gradient in Smooth Mach Dynamics
+"smd/tlsph/dt"_compute_smd_tlsph_dt.html - CFL-stable time increment per particle in Smooth Mach Dynamics
 "smd/tlsph/num/neighs"_compute_smd_tlsph_num_neighs.html -
 "smd/tlsph/shape"_compute_smd_tlsph_shape.html -
 "smd/tlsph/strain"_compute_smd_tlsph_strain.html -
 "smd/tlsph/strain/rate"_compute_smd_tlsph_strain_rate.html -
-"smd/tlsph/stress"_compute_smd_tlsph_stress.html -
-"smd/triangle/vertices"_compute_smd_triangle_vertices.html -
+"smd/tlsph/stress"_compute_smd_tlsph_stress.html - per-particle Cauchy stress tensor for SPH particles
 "smd/triangle/vertices"_compute_smd_triangle_vertices.html -
 "smd/ulsph/num/neighs"_compute_smd_ulsph_num_neighs.html -
 "smd/ulsph/strain"_compute_smd_ulsph_strain.html -
 "smd/ulsph/strain/rate"_compute_smd_ulsph_strain_rate.html -
-"smd/ulsph/stress"_compute_smd_ulsph_stress.html -
-"smd/vol"_compute_smd_vol.html -
+"smd/ulsph/stress"_compute_smd_ulsph_stress.html - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics
+"smd/vol"_compute_smd_vol.html - per-particle volumes and their sum in Smooth Mach Dynamics
 "sna/atom"_compute_sna_atom.html - calculate bispectrum coefficients for each atom
 "snad/atom"_compute_sna_atom.html - derivative of bispectrum coefficients for each atom
 "snav/atom"_compute_sna_atom.html - virial contribution from bispectrum coefficients for each atom
-"spin"_compute_spin.html -
+"spin"_compute_spin.html - magnetic quantities for a system of atoms having spins
 "stress/atom"_compute_stress_atom.html - stress tensor for each atom
-"stress/mop"_compute_stress_mop.html -
-"stress/mop/profile"_compute_stress_mop.html -
+"stress/mop"_compute_stress_mop.html - normal components of the local stress tensor using the method of planes
+"stress/mop/profile"_compute_stress_mop.html - profile of the normal components of the local stress tensor using the method of planes
 "stress/tally"_compute_tally.html -
-"tdpd/cc/atom"_compute_tdpd_cc_atom.html -
+"tdpd/cc/atom"_compute_tdpd_cc_atom.html - per-atom chemical concentration of a specified species for each tDPD particle 
 "temp"_compute_temp.html - temperature of group of atoms
 "temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles
 "temp/body"_compute_temp_body.html - temperature of body particles
 "temp/chunk"_compute_temp_chunk.html - temperature of each chunk
 "temp/com"_compute_temp_com.html - temperature after subtracting center-of-mass velocity
-"temp/cs"_compute_temp_cs.html -
+"temp/cs"_compute_temp_cs.html - temperature based on the center-of-mass velocity of atom pairs that are bonded to each other
 "temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity
-"temp/deform/eff"_compute_temp_deform_eff.html -
-"temp/drude"_compute_temp_drude.html -
-"temp/eff"_compute_temp_eff.html -
+"temp/deform/eff"_compute_temp_deform_eff.html - temperature excluding box deformation velocity in the electron force field model
+"temp/drude"_compute_temp_drude.html - temperature of Core-Drude pairs
+"temp/eff"_compute_temp_eff.html - temperature of a group of nuclei and electrons in the electron force field model
 "temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity
 "temp/profile"_compute_temp_profile.html - temperature excluding a binned velocity profile
 "temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component
 "temp/region"_compute_temp_region.html - temperature of a region of atoms
-"temp/region/eff"_compute_temp_region_eff.html -
-"temp/rotate"_compute_temp_rotate.html -
+"temp/region/eff"_compute_temp_region_eff.html - temperature of a region of nuclei and electrons in the electron force field model
+"temp/rotate"_compute_temp_rotate.html - temperature of a group of atoms after subtracting out their center-of-mass and angular velocities
 "temp/sphere"_compute_temp_sphere.html - temperature of spherical particles
-"temp/uef"_compute_temp_uef.html -
+"temp/uef"_compute_temp_uef.html - kinetic energy tensor in the reference frame of an applied flow field
 "ti"_compute_ti.html - thermodynamic integration free energy values
 "torque/chunk"_compute_torque_chunk.html - torque applied on each chunk
 "vacf"_compute_vacf.html - velocity auto-correlation function of group of atoms
 "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk
 "voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom
-"xrd"_compute_xrd.html - :ul
+"xrd"_compute_xrd.html - x-ray diffraction intensity on a mesh of reciprocal lattice nodes :ul
 
 [Restrictions:] none
 

From 8526e7a4cdb16bb29e00e049e62de472eb9ee6de Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 19 Jul 2019 11:14:39 -0400
Subject: [PATCH 507/760] checking return value of ?scanf() calls to detect
 problems parsing files

---
 doc/src/Errors_messages.txt     |  5 +++++
 src/REPLICA/neb.cpp             | 23 ++++++++++++---------
 src/USER-REAXC/fix_qeq_reax.cpp |  8 +++++---
 src/atom.cpp                    | 36 ++++++++++++++++++++-------------
 src/atom.h                      |  5 +++++
 src/reader_native.cpp           | 32 ++++++++++++++++++++---------
 src/reader_xyz.cpp              |  6 ++++--
 7 files changed, 77 insertions(+), 38 deletions(-)

diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index 1d635ed841..c55d3743ab 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -5890,6 +5890,11 @@ The element names in the ADP file do not match those requested. :dd
 
 The element names in the EAM file do not match those requested. :dd
 
+{Incorrect format of ... section in data file} :dt
+
+Number or type of values per line in the given section of the data file
+is not consistent with the requirements for this section. :dd
+
 {Incorrect format in COMB potential file} :dt
 
 Incorrect number of words per line in the potential file. :dd
diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp
index 6b68c52dbb..4061ec6541 100644
--- a/src/REPLICA/neb.cpp
+++ b/src/REPLICA/neb.cpp
@@ -397,28 +397,33 @@ void NEB::readfile(char *file, int flag)
       open(file);
       while (1) {
         eof = fgets(line,MAXLINE,fp);
-        if (eof == NULL) error->one(FLERR,"Unexpected end of neb file");
+        if (eof == NULL) error->one(FLERR,"Unexpected end of NEB file");
         start = &line[strspn(line," \t\n\v\f\r")];
         if (*start != '\0' && *start != '#') break;
       }
-      sscanf(line,"%d",&nlines);
+      int rv = sscanf(line,"%d",&nlines);
+      if (rv != 1) nlines = -1;
     }
     MPI_Bcast(&nlines,1,MPI_INT,0,uworld);
-
+    if (nlines < 0)
+      error->universe_all(FLERR,"Incorrectly formatted NEB file");
   } else {
     if (me == 0) {
       if (ireplica) {
         open(file);
         while (1) {
           eof = fgets(line,MAXLINE,fp);
-          if (eof == NULL) error->one(FLERR,"Unexpected end of neb file");
+          if (eof == NULL) error->one(FLERR,"Unexpected end of NEB file");
           start = &line[strspn(line," \t\n\v\f\r")];
           if (*start != '\0' && *start != '#') break;
         }
-        sscanf(line,"%d",&nlines);
+        int rv = sscanf(line,"%d",&nlines);
+        if (rv != 1) nlines = -1;
       } else nlines = 0;
     }
     MPI_Bcast(&nlines,1,MPI_INT,0,world);
+    if (nlines < 0)
+      error->all(FLERR,"Incorrectly formatted NEB file");
   }
 
   char *buffer = new char[CHUNK*MAXLINE];
@@ -442,7 +447,7 @@ void NEB::readfile(char *file, int flag)
       eofflag = comm->read_lines_from_file_universe(fp,nchunk,MAXLINE,buffer);
     else
       eofflag = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer);
-    if (eofflag) error->all(FLERR,"Unexpected end of neb file");
+    if (eofflag) error->all(FLERR,"Unexpected end of NEB file");
 
     buf = buffer;
     next = strchr(buf,'\n');
@@ -451,7 +456,7 @@ void NEB::readfile(char *file, int flag)
     *next = '\n';
 
     if (nwords != ATTRIBUTE_PERLINE)
-      error->all(FLERR,"Incorrect atom format in neb file");
+      error->all(FLERR,"Incorrect atom format in NEB file");
 
     // loop over lines of atom coords
     // tokenize the line into values
@@ -509,12 +514,12 @@ void NEB::readfile(char *file, int flag)
     int ntotal;
     MPI_Allreduce(&ncount,&ntotal,1,MPI_INT,MPI_SUM,uworld);
     if (ntotal != nreplica*nlines)
-      error->universe_all(FLERR,"Invalid atom IDs in neb file");
+      error->universe_all(FLERR,"Invalid atom IDs in NEB file");
   } else {
     int ntotal;
     MPI_Allreduce(&ncount,&ntotal,1,MPI_INT,MPI_SUM,world);
     if (ntotal != nlines)
-      error->all(FLERR,"Invalid atom IDs in neb file");
+      error->all(FLERR,"Invalid atom IDs in NEB file");
   }
 
   // clean up
diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp
index faa0632608..6c0da278c2 100644
--- a/src/USER-REAXC/fix_qeq_reax.cpp
+++ b/src/USER-REAXC/fix_qeq_reax.cpp
@@ -200,7 +200,7 @@ void FixQEqReax::pertype_parameters(char *arg)
     return;
   }
 
-  int i,itype,ntypes;
+  int i,itype,ntypes,rv;
   double v1,v2,v3;
   FILE *pf;
 
@@ -216,9 +216,11 @@ void FixQEqReax::pertype_parameters(char *arg)
       error->one(FLERR,"Fix qeq/reax parameter file could not be found");
 
     for (i = 1; i <= ntypes && !feof(pf); i++) {
-      fscanf(pf,"%d %lg %lg %lg",&itype,&v1,&v2,&v3);
+      rv = fscanf(pf,"%d %lg %lg %lg",&itype,&v1,&v2,&v3);
+      if (rv != 4)
+        error->one(FLERR,"Fix qeq/reax: Incorrect format of param file");
       if (itype < 1 || itype > ntypes)
-        error->one(FLERR,"Fix qeq/reax invalid atom type in param file");
+        error->one(FLERR,"Fix qeq/reax: invalid atom type in param file");
       chi[itype] = v1;
       eta[itype] = v2;
       gamma[itype] = v3;
diff --git a/src/atom.cpp b/src/atom.cpp
index 1f5d5a80c4..e5a982d620 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -1071,7 +1071,7 @@ void Atom::data_vels(int n, char *buf, tagint id_offset)
 void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset,
                       int type_offset)
 {
-  int m,tmp,itype;
+  int m,tmp,itype,rv;
   tagint atom1,atom2;
   char *next;
   int newton_bond = force->newton_bond;
@@ -1079,8 +1079,10 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset,
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
     *next = '\0';
-    sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT,
-           &tmp,&itype,&atom1,&atom2);
+    rv = sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT,
+                &tmp,&itype,&atom1,&atom2);
+    if (rv != 4)
+      error->one(FLERR,"Incorrect format of Bonds section in data file");
     if (id_offset) {
       atom1 += id_offset;
       atom2 += id_offset;
@@ -1124,7 +1126,7 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset,
 void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
                        int type_offset)
 {
-  int m,tmp,itype;
+  int m,tmp,itype,rv;
   tagint atom1,atom2,atom3;
   char *next;
   int newton_bond = force->newton_bond;
@@ -1132,8 +1134,10 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
     *next = '\0';
-    sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
-           &tmp,&itype,&atom1,&atom2,&atom3);
+    rv = sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
+                &tmp,&itype,&atom1,&atom2,&atom3);
+    if (rv != 5)
+      error->one(FLERR,"Incorrect format of Angles section in data file");
     if (id_offset) {
       atom1 += id_offset;
       atom2 += id_offset;
@@ -1194,7 +1198,7 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
 void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
                           int type_offset)
 {
-  int m,tmp,itype;
+  int m,tmp,itype,rv;
   tagint atom1,atom2,atom3,atom4;
   char *next;
   int newton_bond = force->newton_bond;
@@ -1202,9 +1206,11 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
     *next = '\0';
-    sscanf(buf,"%d %d "
-           TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
-           &tmp,&itype,&atom1,&atom2,&atom3,&atom4);
+    rv = sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT
+                " " TAGINT_FORMAT " " TAGINT_FORMAT,
+                &tmp,&itype,&atom1,&atom2,&atom3,&atom4);
+    if (rv != 6)
+      error->one(FLERR,"Incorrect format of Dihedrals section in data file");
     if (id_offset) {
       atom1 += id_offset;
       atom2 += id_offset;
@@ -1283,7 +1289,7 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
 void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset,
                           int type_offset)
 {
-  int m,tmp,itype;
+  int m,tmp,itype,rv;
   tagint atom1,atom2,atom3,atom4;
   char *next;
   int newton_bond = force->newton_bond;
@@ -1291,9 +1297,11 @@ void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset,
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
     *next = '\0';
-    sscanf(buf,"%d %d "
-           TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
-           &tmp,&itype,&atom1,&atom2,&atom3,&atom4);
+    rv = sscanf(buf,"%d %d "
+                TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
+                &tmp,&itype,&atom1,&atom2,&atom3,&atom4);
+    if (rv != 6)
+      error->one(FLERR,"Incorrect format of Impropers section in data file");
     if (id_offset) {
       atom1 += id_offset;
       atom2 += id_offset;
diff --git a/src/atom.h b/src/atom.h
index 5cd9ca819b..81f643c007 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -426,6 +426,11 @@ E: Incorrect atom format in data file
 Number of values per atom line in the data file is not consistent with
 the atom style.
 
+E: Incorrect format of ... section in data file
+
+Number or type of values per line in the given section of the data file
+is not consistent with the requirements for this section.
+
 E: Invalid atom type in Atoms section of data file
 
 Atom types must range from 1 to specified # of types.
diff --git a/src/reader_native.cpp b/src/reader_native.cpp
index 7c772ab6b8..60b7ecd764 100644
--- a/src/reader_native.cpp
+++ b/src/reader_native.cpp
@@ -59,8 +59,9 @@ int ReaderNative::read_time(bigint &ntimestep)
   if (strstr(line,"ITEM: TIMESTEP") != line)
     error->one(FLERR,"Dump file is incorrectly formatted");
   read_lines(1);
-  sscanf(line,BIGINT_FORMAT,&ntimestep);
-
+  int rv = sscanf(line,BIGINT_FORMAT,&ntimestep);
+  if (rv != 1)
+    error->one(FLERR,"Dump file is incorrectly formatted");
   return 0;
 }
 
@@ -73,7 +74,9 @@ void ReaderNative::skip()
 {
   read_lines(2);
   bigint natoms;
-  sscanf(line,BIGINT_FORMAT,&natoms);
+  int rv = sscanf(line,BIGINT_FORMAT,&natoms);
+  if (rv != 1)
+    error->one(FLERR,"Dump file is incorrectly formatted");
 
   read_lines(5);
 
@@ -110,8 +113,12 @@ bigint ReaderNative::read_header(double box[3][3], int &boxinfo, int &triclinic,
                                  int &xflag, int &yflag, int &zflag)
 {
   bigint natoms;
+  int rv;
+
   read_lines(2);
-  sscanf(line,BIGINT_FORMAT,&natoms);
+  rv = sscanf(line,BIGINT_FORMAT,&natoms);
+  if (rv != 1)
+    error->one(FLERR,"Dump file is incorrectly formatted");
 
   boxinfo = 1;
   triclinic = 0;
@@ -120,14 +127,19 @@ bigint ReaderNative::read_header(double box[3][3], int &boxinfo, int &triclinic,
   if (line[strlen("ITEM: BOX BOUNDS ")] == 'x') triclinic = 1;
 
   read_lines(1);
-  if (!triclinic) sscanf(line,"%lg %lg",&box[0][0],&box[0][1]);
-  else sscanf(line,"%lg %lg %lg",&box[0][0],&box[0][1],&box[0][2]);
+  if (!triclinic) rv = 2 - sscanf(line,"%lg %lg",&box[0][0],&box[0][1]);
+  else rv = 3 - sscanf(line,"%lg %lg %lg",&box[0][0],&box[0][1],&box[0][2]);
+  if (rv != 0) error->one(FLERR,"Dump file is incorrectly formatted");
+
   read_lines(1);
-  if (!triclinic) sscanf(line,"%lg %lg",&box[1][0],&box[1][1]);
-  else sscanf(line,"%lg %lg %lg",&box[1][0],&box[1][1],&box[1][2]);
+  if (!triclinic) rv = 2 - sscanf(line,"%lg %lg",&box[1][0],&box[1][1]);
+  else rv = 3 - sscanf(line,"%lg %lg %lg",&box[1][0],&box[1][1],&box[1][2]);
+  if (rv != 0) error->one(FLERR,"Dump file is incorrectly formatted");
+
   read_lines(1);
-  if (!triclinic) sscanf(line,"%lg %lg",&box[2][0],&box[2][1]);
-  else sscanf(line,"%lg %lg %lg",&box[2][0],&box[2][1],&box[2][2]);
+  if (!triclinic) rv = 2 - sscanf(line,"%lg %lg",&box[2][0],&box[2][1]);
+  else rv = 3 - sscanf(line,"%lg %lg %lg",&box[2][0],&box[2][1],&box[2][2]);
+  if (rv != 0) error->one(FLERR,"Dump file is incorrectly formatted");
 
   read_lines(1);
 
diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp
index 303c25cd7a..040eb9d460 100644
--- a/src/reader_xyz.cpp
+++ b/src/reader_xyz.cpp
@@ -170,7 +170,7 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclin
 
 void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
 {
-  int i,m;
+  int i,m,rv;
   char *eof;
   int mytype;
   double myx, myy, myz;
@@ -180,7 +180,9 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
     if (eof == NULL) error->one(FLERR,"Unexpected end of dump file");
 
     ++nid;
-    sscanf(line,"%*s%lg%lg%lg", &myx, &myy, &myz);
+    rv = sscanf(line,"%*s%lg%lg%lg", &myx, &myy, &myz);
+    if (rv != 3)
+      error->one("Dump file is incorrectly formatted");
 
     // XXX: we could insert an element2type translation here
     // XXX: for now we flag unrecognized types as type 0,

From 1de00aaab0baf227c49bb7e7bc33ab5f559416cf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 19 Jul 2019 11:16:41 -0400
Subject: [PATCH 508/760] improve parsing of data file header

the header lines are now checked using regular expressions
instead of strstr() which allows for stricter checking, but
also is more forgiving in terms of extra or different whitespace

return value of sscanf() calls is checked and on failure LAMMPS errors out
---
 src/read_data.cpp | 132 +++++++++++++++++++++++++++++++++-------------
 1 file changed, 94 insertions(+), 38 deletions(-)

diff --git a/src/read_data.cpp b/src/read_data.cpp
index e70a526c38..989f989269 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -45,6 +45,7 @@
 #include "irregular.h"
 #include "error.h"
 #include "memory.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -999,74 +1000,115 @@ void ReadData::header(int firstpass)
     // customize for new header lines
     // check for triangles before angles so "triangles" not matched as "angles"
     int extra_flag_value = 0;
+    int rv;
 
-    if (strstr(line,"atoms")) {
-      sscanf(line,BIGINT_FORMAT,&natoms);
+    if (utils::strmatch(line,"^\\s*\\d+\\s+atoms\\s")) {
+      rv = sscanf(line,BIGINT_FORMAT,&natoms);
+      if (rv != 1)
+        error->all(FLERR,"Could not parse 'atoms' line in data file header");
       if (addflag == NONE) atom->natoms = natoms;
       else if (firstpass) atom->natoms += natoms;
 
-    } else if (strstr(line,"ellipsoids")) {
+    } else if (utils::strmatch(line,"^\\s*\\d+\\s+ellipsoids\\s")) {
       if (!avec_ellipsoid)
         error->all(FLERR,"No ellipsoids allowed with this atom style");
-      sscanf(line,BIGINT_FORMAT,&nellipsoids);
+      rv = sscanf(line,BIGINT_FORMAT,&nellipsoids);
+      if (rv != 1)
+        error->all(FLERR,"Could not parse 'ellipsoids' line in data file header");
       if (addflag == NONE) atom->nellipsoids = nellipsoids;
       else if (firstpass) atom->nellipsoids += nellipsoids;
 
-    } else if (strstr(line,"lines")) {
+    } else if (utils::strmatch(line,"^\\s*\\d+\\s+lines\\s")) {
       if (!avec_line)
         error->all(FLERR,"No lines allowed with this atom style");
-      sscanf(line,BIGINT_FORMAT,&nlines);
+      rv =  sscanf(line,BIGINT_FORMAT,&nlines);
+      if (rv != 1)
+        error->all(FLERR,"Could not parse 'lines' line in data file header");
       if (addflag == NONE) atom->nlines = nlines;
       else if (firstpass) atom->nlines += nlines;
 
-    } else if (strstr(line,"triangles")) {
+    } else if (utils::strmatch(line,"^\\s*\\d+\\s+triangles\\s")) {
       if (!avec_tri)
         error->all(FLERR,"No triangles allowed with this atom style");
-      sscanf(line,BIGINT_FORMAT,&ntris);
+      rv = sscanf(line,BIGINT_FORMAT,&ntris);
+      if (rv != 1)
+        error->all(FLERR,"Could not parse 'triangles' line in data file header");
       if (addflag == NONE) atom->ntris = ntris;
       else if (firstpass) atom->ntris += ntris;
 
-    } else if (strstr(line,"bodies")) {
+    } else if (utils::strmatch(line,"^\\s*\\d+\\s+bodies\\s")) {
       if (!avec_body)
         error->all(FLERR,"No bodies allowed with this atom style");
-      sscanf(line,BIGINT_FORMAT,&nbodies);
+      rv = sscanf(line,BIGINT_FORMAT,&nbodies);
+      if (rv != 1)
+        error->all(FLERR,"Could not parse 'bodies' line in data file header");
       if (addflag == NONE) atom->nbodies = nbodies;
       else if (firstpass) atom->nbodies += nbodies;
 
-    } else if (strstr(line,"bonds")) {
-      sscanf(line,BIGINT_FORMAT,&nbonds);
+    } else if (utils::strmatch(line,"^\\s*\\d+\\s+bonds\\s")) {
+      rv = sscanf(line,BIGINT_FORMAT,&nbonds);
+      if (rv != 1)
+        error->all(FLERR,"Could not parse 'bonds' line in data file header");
       if (addflag == NONE) atom->nbonds = nbonds;
       else if (firstpass) atom->nbonds += nbonds;
-    } else if (strstr(line,"angles")) {
-      sscanf(line,BIGINT_FORMAT,&nangles);
+
+    } else if (utils::strmatch(line,"^\\s*\\d+\\s+angles\\s")) {
+      rv = sscanf(line,BIGINT_FORMAT,&nangles);
+      if (rv != 1)
+        error->all(FLERR,"Could not parse 'angles' line in data file header");
       if (addflag == NONE) atom->nangles = nangles;
       else if (firstpass) atom->nangles += nangles;
-    } else if (strstr(line,"dihedrals")) {
-      sscanf(line,BIGINT_FORMAT,&ndihedrals);
+
+    } else if (utils::strmatch(line,"^\\s*\\d+\\s+dihedrals\\s")) {
+      rv = sscanf(line,BIGINT_FORMAT,&ndihedrals);
+      if (rv != 1)
+        error->all(FLERR,"Could not parse 'dihedrals' line in data file header");
       if (addflag == NONE) atom->ndihedrals = ndihedrals;
       else if (firstpass) atom->ndihedrals += ndihedrals;
-    } else if (strstr(line,"impropers")) {
-      sscanf(line,BIGINT_FORMAT,&nimpropers);
+
+    } else if (utils::strmatch(line,"^\\s*\\d+\\s+impropers\\s")) {
+      rv = sscanf(line,BIGINT_FORMAT,&nimpropers);
+      if (rv != 1)
+        error->all(FLERR,"Could not parse 'impropers' line in data file header");
       if (addflag == NONE) atom->nimpropers = nimpropers;
       else if (firstpass) atom->nimpropers += nimpropers;
 
     // Atom class type settings are only set by first data file
 
-    } else if (strstr(line,"atom types")) {
-      sscanf(line,"%d",&ntypes);
+    } else if (utils::strmatch(line,"^\\s*\\d+\\s+atom\\s+types\\s")) {
+      rv = sscanf(line,"%d",&ntypes);
+      if (rv != 1)
+        error->all(FLERR,"Could not parse 'atom types' line "
+                   "in data file header");
       if (addflag == NONE) atom->ntypes = ntypes + extra_atom_types;
-    } else if (strstr(line,"bond types")) {
-      sscanf(line,"%d",&nbondtypes);
+
+    } else if (utils::strmatch(line,"\\s*\\d+\\s+bond\\s+types\\s")) {
+      rv = sscanf(line,"%d",&nbondtypes);
+      if (rv != 1)
+        error->all(FLERR,"Could not parse 'bond types' line "
+                   "in data file header");
       if (addflag == NONE) atom->nbondtypes = nbondtypes + extra_bond_types;
-    } else if (strstr(line,"angle types")) {
-      sscanf(line,"%d",&nangletypes);
+
+    } else if (utils::strmatch(line,"^\\s*\\d+\\s+angle\\s+types\\s")) {
+      rv = sscanf(line,"%d",&nangletypes);
+      if (rv != 1)
+        error->all(FLERR,"Could not parse 'angle types' line "
+                   "in data file header");
       if (addflag == NONE) atom->nangletypes = nangletypes + extra_angle_types;
-    } else if (strstr(line,"dihedral types")) {
-      sscanf(line,"%d",&ndihedraltypes);
+
+    } else if (utils::strmatch(line,"^\\s*\\d+\\s+dihedral\\s+types\\s")) {
+      rv = sscanf(line,"%d",&ndihedraltypes);
+      if (rv != 1)
+        error->all(FLERR,"Could not parse 'dihedral types' line "
+                   "in data file header");
       if (addflag == NONE)
         atom->ndihedraltypes = ndihedraltypes + extra_dihedral_types;
-    } else if (strstr(line,"improper types")) {
-      sscanf(line,"%d",&nimpropertypes);
+
+    } else if (utils::strmatch(line,"^\\s*\\d+\\s+improper\\s+types\\s")) {
+      rv = sscanf(line,"%d",&nimpropertypes);
+      if (rv != 1)
+        error->all(FLERR,"Could not parse 'improper types' line "
+                   "in data file header");
       if (addflag == NONE)
         atom->nimpropertypes = nimpropertypes + extra_improper_types;
 
@@ -1095,15 +1137,27 @@ void ReadData::header(int firstpass)
     // local copy of box info
     // so can treat differently for first vs subsequent data files
 
-    } else if (strstr(line,"xlo xhi")) {
-      sscanf(line,"%lg %lg",&boxlo[0],&boxhi[0]);
-    } else if (strstr(line,"ylo yhi")) {
-      sscanf(line,"%lg %lg",&boxlo[1],&boxhi[1]);
-    } else if (strstr(line,"zlo zhi")) {
-      sscanf(line,"%lg %lg",&boxlo[2],&boxhi[2]);
-    } else if (strstr(line,"xy xz yz")) {
+    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi\\s")) {
+      rv = sscanf(line,"%lg %lg",&boxlo[0],&boxhi[0]);
+      if (rv != 2)
+        error->all(FLERR,"Could not parse 'xlo xhi' line in data file header");
+
+    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi\\s")) {
+      rv = sscanf(line,"%lg %lg",&boxlo[1],&boxhi[1]);
+      if (rv != 2)
+        error->all(FLERR,"Could not parse 'ylo yhi' line in data file header");
+
+    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi\\s")) {
+      rv = sscanf(line,"%lg %lg",&boxlo[2],&boxhi[2]);
+      if (rv != 2)
+        error->all(FLERR,"Could not parse 'zlo zhi' line in data file header");
+
+    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+\\f+"
+                               "\\s+xy\\s+xz\\s+yz\\s")) {
       triclinic = 1;
-      sscanf(line,"%lg %lg %lg",&xy,&xz,&yz);
+      rv = sscanf(line,"%lg %lg %lg",&xy,&xz,&yz);
+      if (rv != 3)
+        error->all(FLERR,"Could not parse 'xy xz yz' line in data file header");
 
     } else break;
   }
@@ -1638,7 +1692,7 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
 
 void ReadData::bodies(int firstpass)
 {
-  int m,nchunk,nline,nmax,ninteger,ndouble,nword,ncount,onebody,tmp;
+  int m,nchunk,nline,nmax,ninteger,ndouble,nword,ncount,onebody,tmp,rv;
   char *eof;
 
   int mapflag = 0;
@@ -1666,7 +1720,9 @@ void ReadData::bodies(int firstpass)
       while (nchunk < nmax && nline <= CHUNK-MAXBODY) {
         eof = fgets(&buffer[m],MAXLINE,fp);
         if (eof == NULL) error->one(FLERR,"Unexpected end of data file");
-        sscanf(&buffer[m],"%d %d %d",&tmp,&ninteger,&ndouble);
+        rv = sscanf(&buffer[m],"%d %d %d",&tmp,&ninteger,&ndouble);
+        if (rv != 3)
+          error->one(FLERR,"Incorrect format in Bodies section of data file");
         m += strlen(&buffer[m]);
 
         // read lines one at a time into buffer and count words

From d730ef5b19dfe7b14327ddb9a0733f49c04baf4b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 19 Jul 2019 11:31:45 -0400
Subject: [PATCH 509/760] fix typo

---
 src/reader_xyz.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp
index 040eb9d460..19f0ff2135 100644
--- a/src/reader_xyz.cpp
+++ b/src/reader_xyz.cpp
@@ -182,7 +182,7 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
     ++nid;
     rv = sscanf(line,"%*s%lg%lg%lg", &myx, &myy, &myz);
     if (rv != 3)
-      error->one("Dump file is incorrectly formatted");
+      error->one(FLERR,"Dump file is incorrectly formatted");
 
     // XXX: we could insert an element2type translation here
     // XXX: for now we flag unrecognized types as type 0,

From c7bccc5e7a21a53ffc595d1a30979f78f4a15cc4 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 19 Jul 2019 09:40:19 -0600
Subject: [PATCH 510/760] Workaround for GCC internal compiler error

---
 src/KOKKOS/pair_snap_kokkos_impl.h | 20 ++++++++++----------
 1 file changed, 10 insertions(+), 10 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 645521a17b..e53332050a 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -332,7 +332,7 @@ KOKKOS_INLINE_FUNCTION
 void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBeta>::member_type& team) const {
 
   // TODO: use RangePolicy instead, or thread over ncoeff?
-  const int ii = team.league_rank();
+  int ii = team.league_rank();
   const int i = d_ilist[ii + chunk_offset];
   const int itype = type[i];
   const int ielem = d_map[itype];
@@ -437,7 +437,7 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeNeigh>::member_type& team) const {
 
-  const int ii = team.league_rank();
+  int ii = team.league_rank();
   const int i = d_ilist[ii + chunk_offset];
   SNAKokkos<DeviceType> my_sna = snaKK;
   const double xtmp = x(i,0);
@@ -505,7 +505,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeNeigh,const typen
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPPreUi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPPreUi>::member_type& team) const {
-  const int ii = team.league_rank();
+  int ii = team.league_rank();
   SNAKokkos<DeviceType> my_sna = snaKK;
   my_sna.pre_ui(team,ii);
 }
@@ -516,7 +516,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeUi,const typename
   SNAKokkos<DeviceType> my_sna = snaKK;
 
   // Extract the atom number
-  const int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size()));
+  int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size()));
   if (ii >= inum) return;
 
   // Extract the neighbor number
@@ -530,7 +530,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeUi,const typename
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeYi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeYi>::member_type& team) const {
-  const int ii = team.league_rank();
+  int ii = team.league_rank();
   SNAKokkos<DeviceType> my_sna = snaKK;
   my_sna.compute_yi(team,ii,d_beta);
 }
@@ -538,7 +538,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeYi,const typename
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeZi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeZi>::member_type& team) const {
-  const int ii = team.league_rank();
+  int ii = team.league_rank();
   SNAKokkos<DeviceType> my_sna = snaKK;
   my_sna.compute_zi(team,ii);
 }
@@ -546,7 +546,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeZi,const typename
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeBi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeBi>::member_type& team) const {
-  const int ii = team.league_rank();
+  int ii = team.league_rank();
   SNAKokkos<DeviceType> my_sna = snaKK;
   my_sna.compute_bi(team,ii);
 }
@@ -557,7 +557,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeDuidrj,const type
   SNAKokkos<DeviceType> my_sna = snaKK;
 
   // Extract the atom number
-  const int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size()));
+  int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size()));
   if (ii >= inum) return;
 
   // Extract the neighbor number
@@ -574,7 +574,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeDeidrj,const type
   SNAKokkos<DeviceType> my_sna = snaKK;
 
   // Extract the atom number
-  const int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size()));
+  int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size()));
   if (ii >= inum) return;
 
   // Extract the neighbor number
@@ -595,7 +595,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeForce<NEIGHFLAG,E
   auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
   auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
 
-  const int ii = team.league_rank();
+  int ii = team.league_rank();
   const int i = d_ilist[ii + chunk_offset];
   SNAKokkos<DeviceType> my_sna = snaKK;
   const int ninside = d_ninside(ii);

From e72aef2a9621118f7662f53be37a226037669d30 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 19 Jul 2019 12:01:16 -0400
Subject: [PATCH 511/760] more sscanf() return value checking

---
 src/procmap.cpp  |  9 ++++++---
 src/universe.cpp | 10 +++++-----
 src/variable.cpp |  4 ++--
 3 files changed, 13 insertions(+), 10 deletions(-)

diff --git a/src/procmap.cpp b/src/procmap.cpp
index 9d1ed83e73..8207b61f4c 100644
--- a/src/procmap.cpp
+++ b/src/procmap.cpp
@@ -301,7 +301,8 @@ void ProcMap::custom_grid(char *cfile, int nprocs,
   MPI_Bcast(&n,1,MPI_INT,0,world);
   MPI_Bcast(line,n,MPI_CHAR,0,world);
 
-  sscanf(line,"%d %d %d",&procgrid[0],&procgrid[1],&procgrid[2]);
+  int rv = sscanf(line,"%d %d %d",&procgrid[0],&procgrid[1],&procgrid[2]);
+  if (rv != 3) error->all(FLERR,"Processors custom grid file is inconsistent");
 
   int flag = 0;
   if (procgrid[0]*procgrid[1]*procgrid[2] != nprocs) flag = 1;
@@ -320,8 +321,10 @@ void ProcMap::custom_grid(char *cfile, int nprocs,
     for (int i = 0; i < nprocs; i++) {
       if (!fgets(line,MAXLINE,fp))
         error->one(FLERR,"Unexpected end of custom file");
-      sscanf(line,"%d %d %d %d",
-             &cmap[i][0],&cmap[i][1],&cmap[i][2],&cmap[i][3]);
+      rv = sscanf(line,"%d %d %d %d",
+                  &cmap[i][0],&cmap[i][1],&cmap[i][2],&cmap[i][3]);
+      if (rv != 4)
+        error->one(FLERR,"Processors custom grid file is inconsistent");
     }
     fclose(fp);
   }
diff --git a/src/universe.cpp b/src/universe.cpp
index f078590103..dba31f8b76 100644
--- a/src/universe.cpp
+++ b/src/universe.cpp
@@ -114,19 +114,19 @@ void Universe::reorder(char *style, char *arg)
       // read nprocs lines
       // uni2orig = inverse mapping
 
-      int me_orig,me_new;
-      sscanf(line,"%d %d",&me_orig,&me_new);
+      int me_orig,me_new,rv;
+      rv = sscanf(line,"%d %d",&me_orig,&me_new);
       if (me_orig < 0 || me_orig >= nprocs ||
-          me_new < 0 || me_new >= nprocs)
+          me_new < 0 || me_new >= nprocs || rv != 2)
         error->one(FLERR,"Invalid entry in -reorder file");
       uni2orig[me_new] = me_orig;
 
       for (int i = 1; i < nprocs; i++) {
         if (!fgets(line,MAXLINE,fp))
           error->one(FLERR,"Unexpected end of -reorder file");
-        sscanf(line,"%d %d",&me_orig,&me_new);
+        rv = sscanf(line,"%d %d",&me_orig,&me_new);
         if (me_orig < 0 || me_orig >= nprocs ||
-            me_new < 0 || me_new >= nprocs)
+            me_new < 0 || me_new >= nprocs || rv != 2)
           error->one(FLERR,"Invalid entry in -reorder file");
         uni2orig[me_new] = me_orig;
       }
diff --git a/src/variable.cpp b/src/variable.cpp
index ea7f3044d7..63a425bcf5 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -5162,8 +5162,8 @@ int VarReader::read_peratom()
     for (i = 0; i < nchunk; i++) {
       next = strchr(buf,'\n');
       *next = '\0';
-      sscanf(buf,TAGINT_FORMAT " %lg",&tag,&value);
-      if (tag <= 0 || tag > map_tag_max)
+      int rv = sscanf(buf,TAGINT_FORMAT " %lg",&tag,&value);
+      if (tag <= 0 || tag > map_tag_max || rv != 2)
         error->one(FLERR,"Invalid atom ID in variable file");
       if ((m = atom->map(tag)) >= 0) vstore[m] = value;
       buf = next + 1;

From 276e3b2df10e5f3ea160986f090651182b56aa5d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 19 Jul 2019 14:00:24 -0400
Subject: [PATCH 512/760] update fix tmd input similar to read_data

---
 src/fix_tmd.cpp | 32 +++++++++++++++++++-------------
 1 file changed, 19 insertions(+), 13 deletions(-)

diff --git a/src/fix_tmd.cpp b/src/fix_tmd.cpp
index 4cbb244bc0..10315a750d 100644
--- a/src/fix_tmd.cpp
+++ b/src/fix_tmd.cpp
@@ -30,6 +30,7 @@
 #include "force.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -164,7 +165,7 @@ void FixTMD::init()
 
   dtv = update->dt;
   dtf = update->dt * force->ftm2v;
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     step_respa = ((Respa *) update->integrate)->step;
 }
 
@@ -423,21 +424,27 @@ void FixTMD::readfile(char *file)
       *next = '\0';
 
       if (firstline) {
-        if (strstr(bufptr,"xlo xhi")) {
+        if (utils::strmatch(bufptr,"^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi")) {
           double lo,hi;
-          sscanf(bufptr,"%lg %lg",&lo,&hi);
+          n = sscanf(bufptr,"%lg %lg",&lo,&hi);
+          if (n != 2)
+            error->all(FLERR,"Incorrect format in TMD target file");
           xprd = hi - lo;
           bufptr = next + 1;
           continue;
-        } else if (strstr(bufptr,"ylo yhi")) {
+        } else if (utils::strmatch(bufptr,"^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi")) {
           double lo,hi;
-          sscanf(bufptr,"%lg %lg",&lo,&hi);
+          n = sscanf(bufptr,"%lg %lg",&lo,&hi);
+          if (n != 2)
+            error->all(FLERR,"Incorrect format in TMD target file");
           yprd = hi - lo;
           bufptr = next + 1;
           continue;
-        } else if (strstr(bufptr,"zlo zhi")) {
+        } else if (utils::strmatch(bufptr,"^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi")) {
           double lo,hi;
-          sscanf(bufptr,"%lg %lg",&lo,&hi);
+          n = sscanf(bufptr,"%lg %lg",&lo,&hi);
+          if (n != 2)
+            error->all(FLERR,"Incorrect format in TMD target file");
           zprd = hi - lo;
           bufptr = next + 1;
           continue;
@@ -455,14 +462,13 @@ void FixTMD::readfile(char *file)
       }
 
       if (imageflag)
-        n = sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg %d %d %d",
-                   &itag,&x,&y,&z,&ix,&iy,&iz);
+        n = 7 - sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg %d %d %d",
+                       &itag,&x,&y,&z,&ix,&iy,&iz);
       else
-        n = sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg",&itag,&x,&y,&z);
+        n = 4 - sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg",&itag,&x,&y,&z);
 
-      if (n < 0) {
-        if (me == 0) error->warning(FLERR,"Ignoring empty or incorrectly"
-                                    " formatted line in target file");
+      if (n != 0) {
+        error->all(FLERR,"Incorrectly formatted line in TMD target file");
         bufptr = next + 1;
         continue;
       }

From 502fbfb78a76b2e77b3ff32d7807deb29631ad64 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 19 Jul 2019 15:20:22 -0600
Subject: [PATCH 513/760] Fix memory issue

---
 src/KOKKOS/pair_snap_kokkos_impl.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index e53332050a..95afcc5ec7 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -208,7 +208,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     d_ninside = Kokkos::View<int*, DeviceType>("PairSNAPKokkos:ninside",inum);
   }
 
-  int chunk_size = 2000;
+  int chunk_size = MIN(2000,inum);
   chunk_offset = 0;
 
   snaKK.grow_rij(chunk_size,max_neighs);

From 9239c9dedb0563aa00ffe12d08d54a44c574af47 Mon Sep 17 00:00:00 2001
From: Adrian-Diaz <adriandiaz@ufl.edu>
Date: Fri, 19 Jul 2019 17:13:44 -0600
Subject: [PATCH 514/760] patch niche rcb issue

---
 src/rcb.cpp | 32 ++++++++++++++++++++++++++++++++
 1 file changed, 32 insertions(+)

diff --git a/src/rcb.cpp b/src/rcb.cpp
index 83cdccdf80..ac7ac60b1f 100644
--- a/src/rcb.cpp
+++ b/src/rcb.cpp
@@ -467,6 +467,38 @@ void RCB::compute(int dimension, int n, double **x, double *wt,
       }
     }
 
+    //check if zero box width is the result due to dots being on box vertices
+    //select half of the box in this case along the best dim
+    //the best dim is chosen according to the optimum volume (to minimize surface area)
+
+    if(largest==0.0){
+      double best_volume=0;
+      double current_volume;
+      int dim1o,dim2o;
+      for (dim = 0; dim < dimension; dim++){
+        if(dim==0){
+          dim1o=1;
+          dim2o=2;
+        }
+        if(dim==1){
+          dim1o=0;
+          dim2o=2;
+        }
+        if(dim==2){
+          dim1o=0;
+          dim2o=1;
+        }
+        valuehalf = 0.5*(lo[dim] + hi[dim]);
+        current_volume = (hi[dim1o]-lo[dim1o])
+            *(hi[dim2o]-lo[dim2o])*(valuehalf-lo[dim]);
+        //chose cut that minimizes surface area by maximizing volume;
+        if(current_volume>best_volume){ best_volume = current_volume;
+        valuehalf_select = valuehalf;
+        dim_select = dim;
+        }
+      }
+    }
+
     // copy results for best dim cut into dim,valuehalf,dotmark
 
     dim = dim_select;

From f2978475afd78e28232289b19b7bd7b1fbe2d7a2 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sun, 21 Jul 2019 15:17:53 -0500
Subject: [PATCH 515/760] Update docs

* bring homebrew install notes up-to-date
* update openkim docs
---
 doc/src/Build_extras.txt   | 18 ++++++----------
 doc/src/Examples.txt       |  4 +++-
 doc/src/Install_mac.txt    | 43 +++++++++++++-------------------------
 doc/src/Intro_features.txt |  4 ++--
 doc/src/fix_adapt.txt      |  3 +--
 doc/src/kim_commands.txt   |  3 +++
 6 files changed, 30 insertions(+), 45 deletions(-)

diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index 1d9a7abfcf..e6791de21b 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -176,19 +176,13 @@ use with LAMMPS. If you want to use the "kim_query"_kim_commands.html
 command, you also need to have libcurl installed with the matching
 development headers and the curl-config tool.
 
-Note that in LAMMPS jargon, a KIM model driver is a pair style
-(e.g. EAM or Tersoff).  A KIM model is a pair style for a particular
-element or alloy and set of parameters, e.g. EAM for Cu with a
-specific EAM potential file.  Also note that when downloading and
-installing from source
+See "Obtaining KIM Models"_http://openkim.org/doc/usage/obtaining-models to
+learn how to install a pre-build binary of the OpenKIM Repository of Models.
+See the list of all KIM models here: https://openkim.org/browse/models
+
+(Also note that when downloading and installing from source
 the KIM API library with all its models, may take a long time (tens of
-minutes to hours) to build.  Of course you only need to do that once.
-
-See the list of KIM model drivers here:
-https://openkim.org/browse/model-drivers/alphabetical
-
-See the list of all KIM models here:
-https://openkim.org/browse/models/by-model-drivers
+minutes to hours) to build.  Of course you only need to do that once.)
 
 [CMake build]:
 
diff --git a/doc/src/Examples.txt b/doc/src/Examples.txt
index fcf01de383..36d0ac86f9 100644
--- a/doc/src/Examples.txt
+++ b/doc/src/Examples.txt
@@ -73,7 +73,7 @@ granregion: use of fix wall/region/gran as boundary on granular particles
 hugoniostat: Hugoniostat shock dynamics
 hyper:    global and local hyperdynamics of diffusion on Pt surface
 indent:   spherical indenter into a 2d solid
-kim:      use of potentials in Knowledge Base for Interatomic Models (KIM)
+kim:      use of potentials from the "OpenKIM Repository"_openkim
 latte:    examples for using fix latte for DFTB via the LATTE library
 meam:     MEAM test for SiC and shear (same as shear examples)
 melt:     rapid melt of 3d LJ system
@@ -153,3 +153,5 @@ illustrate how to use the command(s) provided in that package.  Many
 of the sub-directories have their own README files which give further
 instructions.  See the "Packages_details"_Packages_details.html doc
 page for more info on specific USER packages.
+
+:link(openkim,https://openkim.org)
diff --git a/doc/src/Install_mac.txt b/doc/src/Install_mac.txt
index 3ab119522c..e277f7e0e4 100644
--- a/doc/src/Install_mac.txt
+++ b/doc/src/Install_mac.txt
@@ -10,47 +10,34 @@ Documentation"_ld - "LAMMPS Commands"_lc :c
 Download an executable for Mac :h3
 
 LAMMPS can be downloaded, built, and configured for OS X on a Mac with
-"Homebrew"_homebrew.  Only four of the LAMMPS packages are unavailable
-at this time because of additional needs not yet met: KIM, GPU,
-USER-INTEL, USER-ATC.
+"Homebrew"_homebrew.  The following LAMMPS packages are unavailable at this
+time because of additional needs not yet met: GPU, KOKKOS, LATTE, MSCG,
+MESSAGE, MPIIO POEMS VORONOI.
 
 After installing Homebrew, you can install LAMMPS on your system with
 the following commands:
 
-% brew tap homebrew/science
-% brew install lammps              # serial version
-% brew install lammps --with-mpi   # mpi support :pre
+% brew install lammps :pre
 
-This will install the executable "lammps", a python module named
-"lammps", and additional resources with all the standard packages.  To
-get the location of the additional resources type this:
-
-% brew info lammps :pre
-
-This command also tells you additional installation options available.
-The user-packages are available as options, just install them like
-this example for the USER-OMP package:
-
-% brew install lammps --enable-user-omp :pre
-
-It is usually best to install LAMMPS with the most up to date source
-files, which can be done with the "--HEAD" option:
-
-% brew install lammps --HEAD :pre
-
-To re-install the LAMMPS HEAD, run this command occasionally (make sure
-to use the desired options).
-
-% brew install --force lammps --HEAD $\{options\} :pre
+This will install the executables "lammps_serial" and "lammps_mpi", as well as
+the LAMMPS "doc", "potentials", "tools", "bench", and "examples" directories.
 
 Once LAMMPS is installed, you can test the installation with the
 Lennard-Jones benchmark file:
 
 % brew test lammps -v :pre
 
+The LAMMPS binary is built with the "KIM package"_Build_extras#kim which
+results in homebrew also installing the `kim-api` binaries when LAMMPS is
+installed.  In order to use potentials from "openkim.org"_openkim, you can
+install the `openkim-models` package
+
+% brew install openkim-models :pre
+
 If you have problems with the installation you can post issues to
 "this link"_homebrew.
 
 Thanks to Derek Thomas (derekt at cello.t.u-tokyo.ac.jp) for setting
 up the Homebrew capability.
-:link(homebrew,https://github.com/Homebrew/homebrew-science/issues)
+:link(homebrew,https://github.com/Homebrew/homebrew-core/issues)
+:link(openkim,https://openkim.org)
diff --git a/doc/src/Intro_features.txt b/doc/src/Intro_features.txt
index 629e8210b7..d133fd8064 100644
--- a/doc/src/Intro_features.txt
+++ b/doc/src/Intro_features.txt
@@ -92,8 +92,8 @@ commands)
   implicit solvent potentials: hydrodynamic lubrication, Debye
   force-field compatibility with common CHARMM, AMBER, DREIDING, \
     OPLS, GROMACS, COMPASS options
-  access to "KIM archive"_http://openkim.org of potentials via \
-    "pair kim"_pair_kim.html
+  access to the "OpenKIM Repository"_http://openkim.org of potentials via \
+    "kim_init, kim_interactions, and kim_query"_kim_commands.html commands
   hybrid potentials: multiple pair, bond, angle, dihedral, improper \
     potentials can be used in one simulation
   overlaid potentials: superposition of multiple pair potentials :ul
diff --git a/doc/src/fix_adapt.txt b/doc/src/fix_adapt.txt
index 0d862a890d..4f047ec42d 100644
--- a/doc/src/fix_adapt.txt
+++ b/doc/src/fix_adapt.txt
@@ -149,8 +149,7 @@ meaning of these parameters:
 "spin/neel"_pair_spin_neel.html: coulombic_cutoff: type global:
 "table"_pair_table.html: table_cutoff: type pairs:
 "ufm"_pair_ufm.html: epsilon,sigma: type pairs:
-"soft"_pair_soft.html: a: type pairs:
-"kim"_pair_kim.html: PARAM_FREE_*&#58i,j,...: global :tb(c=3,s=:)
+"soft"_pair_soft.html: a: type pairs: :tb(c=3,s=:)
 
 NOTE: It is easy to add new pairwise potentials and their parameters
 to this list.  All it typically takes is adding an extract() method to
diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 7c88fd084a..169f96e6e8 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -116,6 +116,9 @@ See the "current list of KIM PMs and SMs archived in OpenKIM"_https://openkim.or
 This list is sorted by species and can be filtered to display only
 IMs for certain species combinations.
 
+See "Obtaining KIM Models"_http://openkim.org/doc/usage/obtaining-models to
+learn how to install a pre-build binary of the OpenKIM Repository of Models.
+
 NOTE: It is also possible to locally install IMs not archived in OpenKIM,
 in which case their names do not have to conform to the KIM ID format.
 

From c831cee21dad5e5009960498930e0543f692c2a2 Mon Sep 17 00:00:00 2001
From: Rupert Nash <r.nash@epcc.ed.ac.uk>
Date: Mon, 22 Jul 2019 09:46:01 +0100
Subject: [PATCH 516/760] Fix typos in documentation

---
 doc/src/compute_momentum.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/compute_momentum.txt b/doc/src/compute_momentum.txt
index fc5243583e..2c6ec78cf3 100644
--- a/doc/src/compute_momentum.txt
+++ b/doc/src/compute_momentum.txt
@@ -29,7 +29,7 @@ the mass and velocity of the particle.
 
 [Output info:]
 
-This compute calculates a global vector (the summed momentum) on
+This compute calculates a global vector (the summed momentum) of
 length 3. This value can be used by any command that uses a global
 vector value from a compute as input. See the "Howto
 output"_Howto_output.html doc page for an overview of LAMMPS output

From f5beb418e8e983d6eb32908cb1da18168b0820ca Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Mon, 22 Jul 2019 10:54:53 -0500
Subject: [PATCH 517/760] Put in KIM ID for IFF model in kim_commands usage
 examples

---
 doc/src/kim_commands.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 7c88fd084a..dbe0608b5e 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -33,7 +33,7 @@ kim_interactions Si
 kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
 kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode
 kim_interactions C H O
-kim_init Sim_LAMMPS_IFF_OtherInfo_AuthorList_Year_Species__SM_064312669787_000 real
+Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolvents Polymers__SM_064312669787_000 real
 kim_interactions fixed_types
 kim_query a0 get_lattice_constant_cubic crystal=\["fcc"\] species=\["Al"\] units=\["angstrom"\] :pre
 

From 320be3bcef1b9e08a9a6c4b184fe6b1f687509da Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 22 Jul 2019 14:22:36 -0400
Subject: [PATCH 518/760] undo changes to poems library and package as they
 fail regression testing

---
 lib/poems/POEMSChain.h         |  99 +++---
 lib/poems/SystemProcessor.h    | 439 ++++++++++++-----------
 lib/poems/body.cpp             |  15 +-
 lib/poems/body.h               |  23 +-
 lib/poems/body23joint.cpp      |  19 +-
 lib/poems/body23joint.h        |   9 +-
 lib/poems/colmatmap.cpp        |   2 -
 lib/poems/colmatmap.h          |   6 +-
 lib/poems/colmatrix.cpp        |   5 +-
 lib/poems/colmatrix.h          |  45 ++-
 lib/poems/defines.h            |   7 +-
 lib/poems/eulerparameters.cpp  |  46 ++-
 lib/poems/eulerparameters.h    |   9 +-
 lib/poems/fastmatrixops.cpp    | 143 ++++----
 lib/poems/fastmatrixops.h      |  17 +-
 lib/poems/fixedpoint.cpp       |   5 -
 lib/poems/fixedpoint.h         |   5 +-
 lib/poems/freebodyjoint.cpp    | 134 ++++---
 lib/poems/freebodyjoint.h      |  11 +-
 lib/poems/inertialframe.cpp    |   6 +-
 lib/poems/inertialframe.h      |   7 +-
 lib/poems/joint.cpp            |  23 +-
 lib/poems/joint.h              |  12 +-
 lib/poems/mat3x3.cpp           |   5 +-
 lib/poems/mat3x3.h             |  17 +-
 lib/poems/mat4x4.cpp           |   4 -
 lib/poems/mat4x4.h             |  15 +-
 lib/poems/mat6x6.cpp           |   4 -
 lib/poems/mat6x6.h             |   6 +-
 lib/poems/matrices.h           |  13 +-
 lib/poems/matrix.cpp           |   2 -
 lib/poems/matrix.h             |  10 +-
 lib/poems/matrixfun.cpp        |  58 ++-
 lib/poems/matrixfun.h          |  35 +-
 lib/poems/mixedjoint.cpp       | 141 ++++----
 lib/poems/mixedjoint.h         |  16 +-
 lib/poems/norm.cpp             |   8 -
 lib/poems/norm.h               |  14 +-
 lib/poems/onbody.cpp           |   9 +-
 lib/poems/onbody.h             | 118 +++----
 lib/poems/onfunctions.cpp      |  49 ++-
 lib/poems/onfunctions.h        |   8 +-
 lib/poems/onsolver.cpp         |  16 +-
 lib/poems/onsolver.h           |  51 ++-
 lib/poems/particle.cpp         |   3 +-
 lib/poems/particle.h           |  12 +-
 lib/poems/poemslist.h          |  74 ++--
 lib/poems/poemsnodelib.h       |  11 +-
 lib/poems/poemsobject.cpp      |   2 -
 lib/poems/poemsobject.h        |   4 +-
 lib/poems/poemstree.h          |   4 +-
 lib/poems/poemstreenode.cpp    |   2 -
 lib/poems/poemstreenode.h      |  45 +--
 lib/poems/point.cpp            |   8 +-
 lib/poems/point.h              |  18 +-
 lib/poems/prismaticjoint.cpp   |   6 -
 lib/poems/prismaticjoint.h     |   9 +-
 lib/poems/revolutejoint.cpp    |   6 -
 lib/poems/revolutejoint.h      |   8 +-
 lib/poems/rigidbody.cpp        |   5 +-
 lib/poems/rigidbody.h          |   5 +-
 lib/poems/rowmatrix.cpp        |   4 +-
 lib/poems/rowmatrix.h          |   6 +-
 lib/poems/solver.cpp           |   5 +-
 lib/poems/solver.h             |  23 +-
 lib/poems/sphericaljoint.cpp   | 200 +++++------
 lib/poems/sphericaljoint.h     |   9 +-
 lib/poems/system.cpp           | 622 ++++++++++++++++-----------------
 lib/poems/system.h             |  62 ++--
 lib/poems/vect3.cpp            |  11 -
 lib/poems/vect3.h              |  12 +-
 lib/poems/vect4.cpp            |   4 -
 lib/poems/vect4.h              |  13 +-
 lib/poems/vect6.cpp            |   4 -
 lib/poems/vect6.h              |   6 +-
 lib/poems/virtualcolmatrix.cpp |   2 -
 lib/poems/virtualcolmatrix.h   |  40 +--
 lib/poems/virtualmatrix.cpp    |   6 +-
 lib/poems/virtualmatrix.h      |   3 +-
 lib/poems/virtualrowmatrix.cpp |   2 -
 lib/poems/virtualrowmatrix.h   |  11 +-
 lib/poems/workspace.cpp        |  21 +-
 lib/poems/workspace.h          |  76 ++--
 src/POEMS/fix_poems.cpp        |   2 +-
 src/POEMS/fix_poems.h          |   3 +-
 85 files changed, 1399 insertions(+), 1656 deletions(-)

diff --git a/lib/poems/POEMSChain.h b/lib/poems/POEMSChain.h
index 8baa293dbd..9f0db59333 100644
--- a/lib/poems/POEMSChain.h
+++ b/lib/poems/POEMSChain.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: PoemsChain.h                                            *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -19,59 +19,56 @@
 #define POEMSCHAIN_H_
 
 #include "poemslist.h"
-#include <iostream>
 
-namespace POEMS {
 struct ChildRingData {
-   List<int> * childRing;
-   int entranceNodeId;
+	List<int> * childRing;
+	int entranceNodeId;
 };
 
 struct POEMSChain{
-   ~POEMSChain(){
- for(int i = 0; i < childChains.GetNumElements(); i++)
- {
-    delete childChains(i);
- }
-   listOfNodes.DeleteValues();
-   }
-   //void printTreeStructure(int tabs);
-   //void getTreeAsList(List<int> * temp);
-   List<int> listOfNodes;
-   List<POEMSChain> childChains;
-   POEMSChain * parentChain;
-   List<ChildRingData> childRings;
-
-
-   void printTreeStructure(int tabs){
- for(int i = 0; i < tabs; i++)
- {
-    std::cout << "\t";
- }
- std::cout << "Chain: ";
- for(int i = 0; i < listOfNodes.GetNumElements(); i++)
- {
-    std::cout << *(listOfNodes(i)) << " ";
- }
- std::cout << std::endl;
- for(int i = 0; i < childChains.GetNumElements(); i++)
- {
-    childChains(i)->printTreeStructure(tabs + 1);
- }
-   }
-   void getTreeAsList(List<int> * temp)
-   {
- for(int i = 0; i < listOfNodes.GetNumElements(); i++)
- {
-    int * integer = new int;
-    *integer = *(listOfNodes(i));
-    temp->Append(integer);
- }
- for(int i = 0; i < childChains.GetNumElements(); i++)
- {
-    childChains(i)->getTreeAsList(temp);
- }
-   }
+	~POEMSChain(){
+		for(int i = 0; i < childChains.GetNumElements(); i++)
+		{
+			delete childChains(i);
+		}
+        listOfNodes.DeleteValues();
+	}
+	//void printTreeStructure(int tabs);
+	//void getTreeAsList(List<int> * temp);
+	List<int> listOfNodes;
+	List<POEMSChain> childChains;
+	POEMSChain * parentChain;
+	List<ChildRingData> childRings;
+	
+	
+	void printTreeStructure(int tabs){
+		for(int i = 0; i < tabs; i++)
+		{
+			cout << "\t";
+		}
+		cout << "Chain: ";
+		for(int i = 0; i < listOfNodes.GetNumElements(); i++)
+		{
+			cout << *(listOfNodes(i)) << " ";
+		}
+		cout << endl;
+		for(int i = 0; i < childChains.GetNumElements(); i++)
+		{
+			childChains(i)->printTreeStructure(tabs + 1);
+		}
+	}
+	void getTreeAsList(List<int> * temp)
+	{
+		for(int i = 0; i < listOfNodes.GetNumElements(); i++)
+		{
+			int * integer = new int;
+			*integer = *(listOfNodes(i));
+			temp->Append(integer);
+		}
+		for(int i = 0; i < childChains.GetNumElements(); i++)
+		{
+			childChains(i)->getTreeAsList(temp);
+		}
+	}
 };
-}
 #endif
diff --git a/lib/poems/SystemProcessor.h b/lib/poems/SystemProcessor.h
index a6001d96d0..3be168c34d 100644
--- a/lib/poems/SystemProcessor.h
+++ b/lib/poems/SystemProcessor.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: SystemProcessor.h                                       *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,61 +11,59 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
 #ifndef _SYS_PROCESSOR_H_
 #define _SYS_PROCESSOR_H_
-#include <iostream>
 #include "poemslist.h"
 #include "poemstree.h"
 #include "POEMSChain.h"
 
-namespace POEMS {
 
 struct POEMSNode {
-        List<POEMSNode> links;
-        List<bool> taken;
-        int idNumber;
-        bool visited;
-
-        ~POEMSNode(){
-                for(int i = 0; i < taken.GetNumElements(); i++)
-                {
-                        delete taken(i);
-                }
-        };
+	List<POEMSNode> links;
+	List<bool> taken;
+	int idNumber;
+	bool visited;
+	
+	~POEMSNode(){
+		for(int i = 0; i < taken.GetNumElements(); i++)
+		{
+			delete taken(i);
+		}
+	};	
 };
 
 
 class SystemProcessor{
 private:
-        Tree nodes;
-        static void POEMSNodeDelete_cb(void *node) {
-                delete (POEMSNode *) node;
-        }
-        List<POEMSChain> headsOfSystems;
-        List<List<int> > ringsInSystem;
-        POEMSNode * findSingleLink(TreeNode * aNode);
-        POEMSChain * AddNewChain(POEMSNode * currentNode);
-        bool setLinkVisited(POEMSNode * firstNode, POEMSNode * secondNode);
+	Tree nodes;
+	static void POEMSNodeDelete_cb(void *node) {
+		delete (POEMSNode *) node;
+	}
+	List<POEMSChain> headsOfSystems;
+	List<List<int> > ringsInSystem;
+	POEMSNode * findSingleLink(TreeNode * aNode);
+	POEMSChain * AddNewChain(POEMSNode * currentNode);
+	bool setLinkVisited(POEMSNode * firstNode, POEMSNode * secondNode);
 public:
-        SystemProcessor(void);
-
-        ~SystemProcessor(void)  {
-                headsOfSystems.DeleteValues();
-                for(int i = 0; i < ringsInSystem.GetNumElements(); i++)
-                {
-                        for(int k = 0; k < ringsInSystem(i)->GetNumElements(); i++)
-                        {
-                                delete (*ringsInSystem(i))(k);
-                        }
-                }
-        };
-        void processArray(int** links, int numLinks);
-        List<POEMSChain> * getSystemData();
-        int getNumberOfHeadChains();
+	SystemProcessor(void);
+	
+	~SystemProcessor(void)	{
+		headsOfSystems.DeleteValues();
+		for(int i = 0; i < ringsInSystem.GetNumElements(); i++)
+		{
+			for(int k = 0; k < ringsInSystem(i)->GetNumElements(); i++)
+			{
+				delete (*ringsInSystem(i))(k);
+			}
+		}
+	};
+	void processArray(int** links, int numLinks);
+	List<POEMSChain> * getSystemData();
+	int getNumberOfHeadChains();
 };
 
 SystemProcessor::SystemProcessor(void){
@@ -75,145 +73,145 @@ SystemProcessor::SystemProcessor(void){
 
 void SystemProcessor::processArray(int** links, int numLinks)
 {
-        bool * false_var;                                       //holds the value false; needed because a constant cannot be put into a list; the list requires a
-                                                                                //reference.
-        for(int i = 0; i < numLinks; i++)       //go through all the links in the input array
-        {
-                if(!nodes.Find(links[i][0]))    //if the first node in the pair is not found in the storage tree
-                {
-                        POEMSNode * newNode = new POEMSNode;    //make a new node
-//                      forDeletion.Append(newNode);
-                        newNode->idNumber = links[i][0];                //set its ID to the value
-                        newNode->visited = false;                               //set it to be unvisited
-                        nodes.Insert(links[i][0], links[i][0], (void *) newNode);       //and add it to the tree storage structure
-                }
-                if(!nodes.Find(links[i][1]))                            //repeat process for the other half of each link
-                {
-                        POEMSNode * newNode = new POEMSNode;
-//                      forDeletion.Append(newNode);
-                        newNode->idNumber = links[i][1];
-                        newNode->visited = false;
-                        nodes.Insert(links[i][1], links[i][1], (void *) newNode);
-                }
-                POEMSNode * firstNode = (POEMSNode *)nodes.Find(links[i][0]);   //now that we are sure both nodes exist,
-                POEMSNode * secondNode = (POEMSNode *)nodes.Find(links[i][1]);  //we can get both of them out of the tree
-                firstNode->links.Append(secondNode);                                                    //and add the link from the first to the second...
-                false_var = new bool;
-                *false_var = false;                                                                                             //make a new false boolean to note that the link between these two
-                firstNode->taken.Append(false_var);                                                             //has not already been taken, and append it to the taken list
-                secondNode->links.Append(firstNode);                                                    //repeat process for link from second node to first
-                false_var = new bool;
-                *false_var = false;
-                secondNode->taken.Append(false_var);
-        }
-
-        TreeNode * temp = nodes.GetRoot();                                                      //get the root node of the node storage tree
-        POEMSNode * currentNode;
-        do
-        {
-                currentNode = findSingleLink(temp);                                             //find the start of the next available chain
-                if(currentNode != NULL)
-                {
-                        headsOfSystems.Append(AddNewChain(currentNode));                                                        //and add it to the headsOfSystems list of chains
-                }
-        }
-        while(currentNode != NULL);                                                                     //repeat this until all chains have been added
+	bool * false_var;					//holds the value false; needed because a constant cannot be put into a list; the list requires a
+										//reference.
+	for(int i = 0; i < numLinks; i++)	//go through all the links in the input array
+	{
+		if(!nodes.Find(links[i][0]))	//if the first node in the pair is not found in the storage tree
+		{
+			POEMSNode * newNode = new POEMSNode;	//make a new node
+//			forDeletion.Append(newNode);
+			newNode->idNumber = links[i][0];		//set its ID to the value
+			newNode->visited = false;				//set it to be unvisited
+			nodes.Insert(links[i][0], links[i][0], (void *) newNode);	//and add it to the tree storage structure
+		}
+		if(!nodes.Find(links[i][1]))				//repeat process for the other half of each link
+		{
+			POEMSNode * newNode = new POEMSNode;
+//			forDeletion.Append(newNode);
+			newNode->idNumber = links[i][1];
+			newNode->visited = false;
+			nodes.Insert(links[i][1], links[i][1], (void *) newNode);
+		}
+		POEMSNode * firstNode = (POEMSNode *)nodes.Find(links[i][0]);	//now that we are sure both nodes exist,
+		POEMSNode * secondNode = (POEMSNode *)nodes.Find(links[i][1]);	//we can get both of them out of the tree
+		firstNode->links.Append(secondNode);							//and add the link from the first to the second...
+		false_var = new bool;
+		*false_var = false;												//make a new false boolean to note that the link between these two
+		firstNode->taken.Append(false_var);								//has not already been taken, and append it to the taken list
+		secondNode->links.Append(firstNode);							//repeat process for link from second node to first
+		false_var = new bool;
+		*false_var = false;
+		secondNode->taken.Append(false_var);
+	}	
+	
+	TreeNode * temp = nodes.GetRoot();							//get the root node of the node storage tree
+	POEMSNode * currentNode;
+	do
+	{
+		currentNode = findSingleLink(temp);						//find the start of the next available chain
+		if(currentNode != NULL)
+		{
+			headsOfSystems.Append(AddNewChain(currentNode));							//and add it to the headsOfSystems list of chains
+		}
+	} 
+	while(currentNode != NULL);									//repeat this until all chains have been added		
 }
 
 POEMSChain * SystemProcessor::AddNewChain(POEMSNode * currentNode){
-        if(currentNode == NULL) //Termination condition; if the currentNode is null, then return null
-        {
-                return NULL;
-        }
-        int * tmp;
-        POEMSNode * nextNode = NULL;    //nextNode stores the proposed next node to add to the chain.  this will be checked to make sure no backtracking is occuring before being assigned as the current node.
-        POEMSChain * newChain = new POEMSChain; //make a new POEMSChain object.  This will be the object returned
+	if(currentNode == NULL)	//Termination condition; if the currentNode is null, then return null
+	{
+		return NULL;
+	}
+	int * tmp;
+	POEMSNode * nextNode = NULL;	//nextNode stores the proposed next node to add to the chain.  this will be checked to make sure no backtracking is occuring before being assigned as the current node.
+	POEMSChain * newChain = new POEMSChain;	//make a new POEMSChain object.  This will be the object returned
 
-        if(currentNode->links.GetNumElements() == 0)    //if we have no links from this node, then the whole chain is only one node.  Add this node to the chain and return it; mark node as visited for future reference
-        {
-                currentNode->visited = true;
-                tmp = new int;
-                *tmp = currentNode->idNumber;
-                newChain->listOfNodes.Append(tmp);
-                return newChain;
-        }
-        while(currentNode->links.GetNumElements() <= 2) //we go until we get to a node that branches, or both branches have already been taken both branches can already be taken if a loop with no spurs is found in the input data
-        {
-                currentNode->visited = true;
-                tmp = new int;
-                *tmp = currentNode->idNumber;
-                newChain->listOfNodes.Append(tmp);      //append the current node to the chain & mark as visited
-                //std::cout << "Appending node " << currentNode->idNumber << " to chain" << std::endl;
-                nextNode = currentNode->links.GetHeadElement()->value;  //the next node is the first or second value stored in the links array
-                                                                                                                                //of the current node.  We get the first value...
-                if(!setLinkVisited(currentNode, nextNode))                                      //...and see if it points back to where we came from. If it does...
-                {                                                                                                               //either way, we set this link as visited
-                        if(currentNode->links.GetNumElements() == 1)            //if it does, then if that is the only link to this node, we're done with the chain, so append the chain to the list and return the newly created chain
-                        {
-//                              headsOfSystems.Append(newChain);
-                                return newChain;
-                        }
-                        nextNode = currentNode->links.GetHeadElement()->next->value;//follow the other link if there is one, so we go down the chain
-                        if(!setLinkVisited(currentNode, nextNode))                              //mark link as followed, so we know not to backtrack
-                        {
-        //                      headsOfSystems.Append(newChain);
-                                return newChain;                                                                //This condition, where no branches have occurred but both links have already
-                                                                                                                                //been taken can only occur in a loop with no spurs; add this loop to the
-                                                                                                                                //system (currently added as a chain for consistency), and return.
-                        }
-                }
-                currentNode = nextNode;                                                                 //set the current node to be the next node in the chain
-        }
-        currentNode->visited = true;
-        tmp = new int;
-        *tmp = currentNode->idNumber;
-        newChain->listOfNodes.Append(tmp);              //append the last node before branch (node shared jointly with branch chains)
-                                                                                                                                //re-mark as visited, just to make sure
-        ListElement<POEMSNode> * tempNode = currentNode->links.GetHeadElement();        //go through all of the links, one at a time that branch
-        POEMSChain * tempChain = NULL;                                                          //temporary variable to hold data
-        while(tempNode != NULL)                                                                         //when we have followed all links, stop
-        {
-                if(setLinkVisited(tempNode->value, currentNode))                //dont backtrack, or create closed loops
-                {
-                        tempChain = AddNewChain(tempNode->value);                       //Add a new chain created out of the next node down that link
-                        tempChain->parentChain = newChain;                                      //set the parent to be this chain
-                        newChain->childChains.Append(tempChain);                        //append the chain to this chain's list of child chains
-                }
-                tempNode = tempNode->next;                                                              //go to process the next chain
-        }
-        //headsOfSystems.Append(newChain);                                                      //append this chain to the system list
-        return newChain;
+	if(currentNode->links.GetNumElements() == 0)	//if we have no links from this node, then the whole chain is only one node.  Add this node to the chain and return it; mark node as visited for future reference
+	{
+		currentNode->visited = true;
+		tmp = new int;
+		*tmp = currentNode->idNumber;
+		newChain->listOfNodes.Append(tmp);
+		return newChain;
+	}
+	while(currentNode->links.GetNumElements() <= 2)	//we go until we get to a node that branches, or both branches have already been taken both branches can already be taken if a loop with no spurs is found in the input data
+	{
+		currentNode->visited = true;
+		tmp = new int;
+		*tmp = currentNode->idNumber;
+		newChain->listOfNodes.Append(tmp);	//append the current node to the chain & mark as visited
+		//cout << "Appending node " << currentNode->idNumber << " to chain" << endl;
+		nextNode = currentNode->links.GetHeadElement()->value;	//the next node is the first or second value stored in the links array
+																//of the current node.  We get the first value...
+		if(!setLinkVisited(currentNode, nextNode))					//...and see if it points back to where we came from. If it does...
+		{														//either way, we set this link as visited
+			if(currentNode->links.GetNumElements() == 1)		//if it does, then if that is the only link to this node, we're done with the chain, so append the chain to the list and return the newly created chain
+			{
+//				headsOfSystems.Append(newChain);
+				return newChain;
+			}
+			nextNode = currentNode->links.GetHeadElement()->next->value;//follow the other link if there is one, so we go down the chain
+			if(!setLinkVisited(currentNode, nextNode))				//mark link as followed, so we know not to backtrack			
+			{
+	//			headsOfSystems.Append(newChain);
+				return newChain;								//This condition, where no branches have occurred but both links have already
+																//been taken can only occur in a loop with no spurs; add this loop to the
+																//system (currently added as a chain for consistency), and return.
+			}
+		}
+		currentNode = nextNode;									//set the current node to be the next node in the chain
+	}
+	currentNode->visited = true;
+	tmp = new int;
+	*tmp = currentNode->idNumber;
+	newChain->listOfNodes.Append(tmp);		//append the last node before branch (node shared jointly with branch chains)
+																//re-mark as visited, just to make sure
+	ListElement<POEMSNode> * tempNode = currentNode->links.GetHeadElement();	//go through all of the links, one at a time that branch
+	POEMSChain * tempChain = NULL;								//temporary variable to hold data 
+	while(tempNode != NULL)										//when we have followed all links, stop
+	{
+		if(setLinkVisited(tempNode->value, currentNode))		//dont backtrack, or create closed loops
+		{
+			tempChain = AddNewChain(tempNode->value);			//Add a new chain created out of the next node down that link
+			tempChain->parentChain = newChain;					//set the parent to be this chain
+			newChain->childChains.Append(tempChain);			//append the chain to this chain's list of child chains
+		}
+		tempNode = tempNode->next;								//go to process the next chain
+	}
+	//headsOfSystems.Append(newChain);							//append this chain to the system list		
+	return newChain;	
 }
 
 POEMSNode * SystemProcessor::findSingleLink(TreeNode * aNode)
 //This function takes the root of a search tree containing POEMSNodes and returns a POEMSNode corresponding to the start of a chain in the
 //system.  It finds a node that has not been visited before, and only has one link; this node will be used as the head of the chain.
 {
-        if(aNode == NULL)
-        {
-                return NULL;
-        }
-        POEMSNode * returnVal =  (POEMSNode *)aNode->GetAuxData();      //get the poemsnode data out of the treenode
-        POEMSNode * detectLoneLoops = NULL;                                                     //is used to handle a loop that has no protruding chains
-        if(returnVal->visited == false)
-        {
-                detectLoneLoops = returnVal;                                                    //if we find any node that has not been visited yet, save it
-        }
-        if(returnVal->links.GetNumElements() == 1 && returnVal->visited == false)       //see if it has one element and hasnt been visited already
-        {
-                return returnVal;                                                                                                               //return the node is it meets this criteria
-        }
-        returnVal = findSingleLink(aNode->Left());                                                                      //otherwise, check the left subtree
-        if(returnVal == NULL)                                                                                                           //and if we find nothing...
-        {
-                returnVal = findSingleLink(aNode->Right());                                                             //check the right subtree
-        }
-        if(returnVal == NULL)                                                                                                           //if we could not find any chains
-        {
-                returnVal = detectLoneLoops;                                                                                    //see if we found any nodes at all that havent been processed
-        }
-        return returnVal;                                                                                                                       //return what we find (will be NULL if no new chains are
-                                                                                                                                                                //found)
+	if(aNode == NULL)	
+	{
+		return NULL;
+	}
+	POEMSNode * returnVal =  (POEMSNode *)aNode->GetAuxData();	//get the poemsnode data out of the treenode
+	POEMSNode * detectLoneLoops = NULL;							//is used to handle a loop that has no protruding chains
+	if(returnVal->visited == false)
+	{
+		detectLoneLoops = returnVal;							//if we find any node that has not been visited yet, save it
+	}
+	if(returnVal->links.GetNumElements() == 1 && returnVal->visited == false)	//see if it has one element and hasnt been visited already
+	{
+		return returnVal;														//return the node is it meets this criteria
+	}
+	returnVal = findSingleLink(aNode->Left());									//otherwise, check the left subtree
+	if(returnVal == NULL)														//and if we find nothing...
+	{
+		returnVal = findSingleLink(aNode->Right());								//check the right subtree
+	}
+	if(returnVal == NULL)														//if we could not find any chains
+	{
+		returnVal = detectLoneLoops;											//see if we found any nodes at all that havent been processed
+	}
+	return returnVal;															//return what we find (will be NULL if no new chains are 
+																				//found)
 }
 
 bool SystemProcessor::setLinkVisited(POEMSNode * firstNode, POEMSNode * secondNode)
@@ -225,66 +223,65 @@ bool SystemProcessor::setLinkVisited(POEMSNode * firstNode, POEMSNode * secondNo
 //value for that particular link.  Because each link is represented twice, (once at each node in the link), both of the boolean values need
 //to be set in the event that the link has to be set as visited.
 {
-        //std::cout << "Checking link between nodes " << firstNode->idNumber << " and " << secondNode->idNumber << "... ";
-        ListElement<POEMSNode> * tmp = firstNode->links.GetHeadElement();       //get the head element of the list of pointers for node 1
-        ListElement<bool> * tmp2 = firstNode->taken.GetHeadElement();           //get the head element of the list of bool isVisited flags for node 1
-        while(tmp->value != NULL || tmp2->value != NULL)                                        //go through untill we reach the end of the lists
-        {
-                if(tmp->value == secondNode)                                                    //if we find the link to the other node
-                {
-                        if(*(tmp2->value) == true)                                                      //if the link has already been visited
-                        {
-                                 //std::cout << "visited already" << std::endl;
-                                return false;                                                                   //return false to indicate that the link has been visited before this attempt
-                        }
-                        else                                                                                            //otherwise, visit it
-                        {
-                                *tmp2->value = true;
-                        }
-                        break;
-                }
-                tmp = tmp->next;                                                                                //go check next link
-                tmp2 = tmp2->next;
-        }
+	//cout << "Checking link between nodes " << firstNode->idNumber << " and " << secondNode->idNumber << "... ";
+	ListElement<POEMSNode> * tmp = firstNode->links.GetHeadElement();	//get the head element of the list of pointers for node 1
+	ListElement<bool> * tmp2 = firstNode->taken.GetHeadElement();		//get the head element of the list of bool isVisited flags for node 1
+	while(tmp->value != NULL || tmp2->value != NULL)					//go through untill we reach the end of the lists
+	{
+		if(tmp->value == secondNode)							//if we find the link to the other node
+		{
+			if(*(tmp2->value) == true)							//if the link has already been visited
+			{
+				 //cout << "visited already" << endl;
+				return false;									//return false to indicate that the link has been visited before this attempt
+			}
+			else												//otherwise, visit it
+			{
+				*tmp2->value = true;
+			}
+			break;
+		}
+		tmp = tmp->next;										//go check next link
+		tmp2 = tmp2->next;
+	}
 
-        tmp = secondNode->links.GetHeadElement();                       //now, if the link was unvisited, we need to go set the other node's list such that
-                                                                                                                //it also knows this link is being visited
-        tmp2 = secondNode->taken.GetHeadElement();
-        while(tmp->value != NULL || tmp2->value != NULL)        //go through the list
-        {
-                if(tmp->value == firstNode)                                             //if we find the link
-                {
-                        if(*(tmp2->value) == true)                                      //and it has already been visited, then signal an error; this shouldnt ever happen
-                        {
-                                std::cout << "Error in parsing structure! Should never reach this condition! \n" <<
-                                                "Record of visited links out of synch between two adjacent nodes.\n";
-                                return false;
-                        }
-                        else
-                        {
-                                *tmp2->value = true;                                    //set the appropriate value to true to indicate this link has been visited
-                        }
-                        break;
-                }
-                tmp = tmp->next;
-                tmp2 = tmp2->next;
-        }
-        //std::cout << "not visited" << std::endl;
-        return true;                                                                            //return true to indicate that this is the first time the link has been visited
+	tmp = secondNode->links.GetHeadElement();			//now, if the link was unvisited, we need to go set the other node's list such that
+														//it also knows this link is being visited
+	tmp2 = secondNode->taken.GetHeadElement();
+	while(tmp->value != NULL || tmp2->value != NULL)	//go through the list
+	{
+		if(tmp->value == firstNode)						//if we find the link
+		{
+			if(*(tmp2->value) == true)					//and it has already been visited, then signal an error; this shouldnt ever happen
+			{
+				cout << "Error in parsing structure! Should never reach this condition! \n" << 
+						"Record of visited links out of synch between two adjacent nodes.\n";
+				return false;
+			}
+			else
+			{
+				*tmp2->value = true;					//set the appropriate value to true to indicate this link has been visited
+			}
+			break;
+		}
+		tmp = tmp->next;
+		tmp2 = tmp2->next;
+	}
+	//cout << "not visited" << endl;
+	return true;										//return true to indicate that this is the first time the link has been visited
 }
 
-List<POEMSChain> * SystemProcessor::getSystemData(void) //Gets the list of POEMSChains that comprise the system.  Might eventually only
-                                                                                                                //return chains linked to the reference plane, but currently returns every chain
-                                                                                                                //in the system.
+List<POEMSChain> * SystemProcessor::getSystemData(void)	//Gets the list of POEMSChains that comprise the system.  Might eventually only
+														//return chains linked to the reference plane, but currently returns every chain
+														//in the system.
 {
-        return &headsOfSystems;
+	return &headsOfSystems;
 }
 
 int SystemProcessor::getNumberOfHeadChains(void) //This function isnt implemented yet, and might be taken out entirely; this was a holdover
-                                                                                                //from when I intended to return an array of chain pointers, rather than a list of chains
-                                                                                                //It will probably be deleted once I finish figuring out exactly what needs to be returned
+												//from when I intended to return an array of chain pointers, rather than a list of chains
+												//It will probably be deleted once I finish figuring out exactly what needs to be returned
 {
-        return 0;
-}
+	return 0;
 }
 #endif
diff --git a/lib/poems/body.cpp b/lib/poems/body.cpp
index 6825941b93..4ef05dd1e6 100644
--- a/lib/poems/body.cpp
+++ b/lib/poems/body.cpp
@@ -14,20 +14,11 @@
  *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
-
-#include <iostream>
-
-#include "body.h"
-#include "inertialframe.h"
-#include "mat3x3.h"
-#include "particle.h"
-#include "poemslist.h"
+ 
+#include "bodies.h"
 #include "point.h"
-#include "rigidbody.h"
-#include "vect3.h"
 
 using namespace std;
-using namespace POEMS;
 
 Body::Body()
 {
@@ -131,7 +122,7 @@ void Body::AddPoint(Point* point){
 // global body functions
 //
 
-Body* POEMS::NewBody(int type){
+Body* NewBody(int type){
   switch( BodyType(type) )
     {
       case INERTIALFRAME :  // The inertial reference frame
diff --git a/lib/poems/body.h b/lib/poems/body.h
index e2394b40aa..f8e0f6a5a3 100644
--- a/lib/poems/body.h
+++ b/lib/poems/body.h
@@ -19,29 +19,30 @@
 #ifndef BODY_H
 #define BODY_H
 
-#include <iostream>
 #include "poemslist.h"
+#include <iostream>
 #include "poemsobject.h"
-#include "mat3x3.h"
-#include "vect3.h"
 
-namespace POEMS {
+#include "matrices.h"
+
+
+
 // emumerated type
 enum BodyType {
   INERTIALFRAME = 0,
   PARTICLE = 1,
   RIGIDBODY = 2
 };
-
+  
 class Point;
 class Joint;
-
+class CompBody;
 
 class Body : public POEMSObject {
 public:
   double mass;
   Mat3x3 inertia;
-
+  
   Vect3 r;
   Vect3 v;
   Vect3 v_k;
@@ -53,13 +54,13 @@ public:
   Vect3 alpha;
   Vect3 alpha_t;
   double KE;
-
+  
 
   List<Joint> joints;
   List<Point> points;
 
   Body();
-
+  
   bool ReadIn(std::istream& in);
   void WriteOut(std::ostream& out);
   bool ReadInPoints(std::istream& in);
@@ -67,7 +68,7 @@ public:
   Point* GetPoint(int p);
   void AddJoint(Joint* joint);
   void AddPoint(Point* point);
-
+  
   virtual bool ReadInBodyData(std::istream& in) = 0;
   virtual void WriteOutBodyData(std::ostream& out) = 0;
   virtual ~Body();
@@ -76,5 +77,5 @@ public:
 
 // global body functions
 Body* NewBody(int type);
-}
+
 #endif
diff --git a/lib/poems/body23joint.cpp b/lib/poems/body23joint.cpp
index e3ef32b2a9..8cd0a95bca 100644
--- a/lib/poems/body23joint.cpp
+++ b/lib/poems/body23joint.cpp
@@ -14,21 +14,18 @@
  *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
+ 
 
-#include <iostream>
 #include "body23joint.h"
-#include "body.h"
-#include "colmatrix.h"
-#include "eulerparameters.h"
-#include "fastmatrixops.h"
-#include "mat3x3.h"
-#include "matrixfun.h"
 #include "point.h"
-#include "vect3.h"
-#include "virtualmatrix.h"
+#include "matrixfun.h"
+#include "body.h"
+#include "fastmatrixops.h"
+#include "norm.h"
+#include "eulerparameters.h"
+#include "matrices.h"
+#include <iomanip>
 
-using namespace std;
-using namespace POEMS;
 
 Body23Joint::Body23Joint(){
   DimQandU(4,2);
diff --git a/lib/poems/body23joint.h b/lib/poems/body23joint.h
index 43a727c815..60253ac8a4 100644
--- a/lib/poems/body23joint.h
+++ b/lib/poems/body23joint.h
@@ -18,11 +18,12 @@
 #ifndef BODY23JOINT_H
 #define BODY23JOINT_H
 
-#include <iostream>
 #include "joint.h"
-#include "matrix.h"
+#include "vect3.h"
+#include "mat3x3.h"
+
+
 
-namespace POEMS {
 class Body23Joint : public Joint  {
   Matrix const_sP;
 public:
@@ -39,5 +40,5 @@ public:
   void ForwardKinematics();
   void BackwardKinematics();
 };
-}
+
 #endif
diff --git a/lib/poems/colmatmap.cpp b/lib/poems/colmatmap.cpp
index 34a95feb03..1954e7ff15 100644
--- a/lib/poems/colmatmap.cpp
+++ b/lib/poems/colmatmap.cpp
@@ -21,8 +21,6 @@
 #include <cstdlib>
 
 using namespace std;
-using namespace POEMS;
-
 
 ColMatMap::ColMatMap(){
 	numrows = 0;
diff --git a/lib/poems/colmatmap.h b/lib/poems/colmatmap.h
index 5a12cf487f..3a6267a247 100644
--- a/lib/poems/colmatmap.h
+++ b/lib/poems/colmatmap.h
@@ -19,12 +19,8 @@
 #ifndef COLMATMAP_H
 #define COLMATMAP_H
 
-#include <iostream>
-
 #include "virtualcolmatrix.h"
-#include "virtualmatrix.h"
 
-namespace POEMS {
 class ColMatrix;
 
 class ColMatMap : public VirtualColMatrix  {
@@ -65,5 +61,5 @@ public:
         friend void FastCKRK5(ColMatMap& X, ColMatrix& Xi, ColMatrix* f, double* c, double dt);
         friend void FastFRK5(ColMatMap& X, ColMatrix& Xi, ColMatrix* f, double* c, double dt);
 };
-}
+
 #endif
diff --git a/lib/poems/colmatrix.cpp b/lib/poems/colmatrix.cpp
index 0cc666645a..dc6f49be2b 100644
--- a/lib/poems/colmatrix.cpp
+++ b/lib/poems/colmatrix.cpp
@@ -16,13 +16,12 @@
  *_________________________________________________________________________*/
 
 #include "colmatrix.h"
-
+#include "rowmatrix.h"
 #include <iostream>
+#include <cmath>
 #include <cstdlib>
 
 using namespace std;
-using namespace POEMS;
-
 
 ColMatrix::ColMatrix(){
 	numrows = 0;
diff --git a/lib/poems/colmatrix.h b/lib/poems/colmatrix.h
index bcfa86843a..11fd85a928 100644
--- a/lib/poems/colmatrix.h
+++ b/lib/poems/colmatrix.h
@@ -19,18 +19,15 @@
 #ifndef COLMATRIX_H
 #define COLMATRIX_H
 
-#include <iostream>
 #include "virtualcolmatrix.h"
-#include "virtualmatrix.h"
+#include "colmatmap.h"
 
-namespace POEMS {
 class Matrix;
 class Vect6;
 class Mat3x3;
 class Vect3;
 
 class ColMatrix : public VirtualColMatrix  {
-protected:
   double* elements;
 public:
   ColMatrix();
@@ -60,28 +57,28 @@ public:
   ColMatrix& operator=(const VirtualMatrix& A); // overloaded =
   ColMatrix& operator*=(double b);
 
-  void Abs();
-  void BasicMax(double& value, int& index);
-  void BasicMin(double& value, int& index);
+        void Abs();
+        void BasicMax(double& value, int& index);
+        void BasicMin(double& value, int& index);
 
   // fast matrix operations
-  friend void FastQuaternions(ColMatrix& q, Mat3x3& C);
-  friend void FastInvQuaternions(Mat3x3& C, ColMatrix& q);
-  friend void FastQuaternionDerivatives(ColMatrix& q, ColMatrix& omega, ColMatrix& qdot);
-  friend void FastTMult(Matrix& A, Vect6& B, ColMatrix& C);
-  friend void FastMult(Matrix& A, ColMatrix& B, Vect6& C);
-  friend void FastAssign(ColMatrix& A, ColMatrix& C);
+		  friend void FastQuaternions(ColMatrix& q, Mat3x3& C);
+		  friend void FastInvQuaternions(Mat3x3& C, ColMatrix& q);
+		  friend void FastQuaternionDerivatives(ColMatrix& q, ColMatrix& omega, ColMatrix& qdot);
+		  friend void FastTMult(Matrix& A, Vect6& B, ColMatrix& C);
+		  friend void FastMult(Matrix& A, ColMatrix& B, Vect6& C);
+		  friend void FastAssign(ColMatrix& A, ColMatrix& C);
 
-  friend void FastMult(Mat3x3& A, ColMatrix& B, Vect3& C);
-  friend void FastMult(Mat3x3& A, Vect3& B, ColMatrix& C);
-  friend void FastAssign(ColMatrix&A, Vect3& C);
-
-  friend void EP_Derivatives(ColMatrix& q, ColMatrix& u, ColMatrix& qdot);
-  friend void EP_Transformation(ColMatrix& q, Mat3x3& C);
-  friend void EP_FromTransformation(ColMatrix& q, Mat3x3& C);
-  friend void EP_Normalize(ColMatrix& q);
-  friend void EPdotdot_udot(ColMatrix& Audot, ColMatrix& Aqdot, ColMatrix& Aq,ColMatrix& Aqddot);
-  friend void qdot_to_u(ColMatrix& q, ColMatrix& u, ColMatrix& qdot);
+		  friend void FastMult(Mat3x3& A, ColMatrix& B, Vect3& C);
+		  friend void FastMult(Mat3x3& A, Vect3& B, ColMatrix& C);
+		  friend void FastAssign(ColMatrix&A, Vect3& C);
+  
+		  friend void EP_Derivatives(ColMatrix& q, ColMatrix& u, ColMatrix& qdot);
+		  friend void EP_Transformation(ColMatrix& q, Mat3x3& C);
+		  friend void EP_FromTransformation(ColMatrix& q, Mat3x3& C);
+		  friend void EP_Normalize(ColMatrix& q);
+		  friend void EPdotdot_udot(ColMatrix& Audot, ColMatrix& Aqdot, ColMatrix& Aq,ColMatrix& Aqddot);
+		  friend void qdot_to_u(ColMatrix& q, ColMatrix& u, ColMatrix& qdot);
 };
-}
+
 #endif
diff --git a/lib/poems/defines.h b/lib/poems/defines.h
index 877bc0fa0b..455bc298d5 100644
--- a/lib/poems/defines.h
+++ b/lib/poems/defines.h
@@ -15,14 +15,13 @@
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
-#ifndef POEMS_DEFINES_H
-#define POEMS_DEFINES_H
+#ifndef _DEFINES_H_
+#define _DEFINES_H_
 
-namespace POEMS {
 enum SolverType {
   ONSOLVER = 0,
   PARTICLESOLVER = 1
 };
-}
+
 #endif
 
diff --git a/lib/poems/eulerparameters.cpp b/lib/poems/eulerparameters.cpp
index bb8d676796..032bc7da82 100644
--- a/lib/poems/eulerparameters.cpp
+++ b/lib/poems/eulerparameters.cpp
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: eulerparameters.cpp                                     *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,22 +11,16 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
 #include "eulerparameters.h"
-
 #include <cmath>
 
-#include "colmatrix.h"
-#include "mat3x3.h"
-
 using namespace std;
-using namespace POEMS;
 
-
-void POEMS::EP_Derivatives(ColMatrix& q, ColMatrix& u, ColMatrix& qdot){
+void EP_Derivatives(ColMatrix& q, ColMatrix& u, ColMatrix& qdot){  
   EP_Normalize(q);
   int num=u.GetNumRows();
   if (3<num){
@@ -34,17 +28,17 @@ void POEMS::EP_Derivatives(ColMatrix& q, ColMatrix& u, ColMatrix& qdot){
 		  qdot.elements[i]=u.elements[i-1];
 	  }
   }
-
-  qdot.elements[0] = 0.5 *(q.elements[3]*u.elements[0] - q.elements[2]*u.elements[1] + q.elements[1]*u.elements[2]);
+  
+  qdot.elements[0] = 0.5 *(q.elements[3]*u.elements[0] - q.elements[2]*u.elements[1] + q.elements[1]*u.elements[2]);  
   qdot.elements[1] = 0.5 *(q.elements[2]*u.elements[0] + q.elements[3]*u.elements[1] - q.elements[0]*u.elements[2]);
   qdot.elements[2] = 0.5 *(-q.elements[1]*u.elements[0] + q.elements[0]*u.elements[1] + q.elements[3]*u.elements[2]);
   qdot.elements[3] = -0.5 *(q.elements[0]*u.elements[0] + q.elements[1]*u.elements[1] + q.elements[2]*u.elements[2]);
-
+    
   }
 
-void POEMS::EP_Transformation(ColMatrix& q, Mat3x3& C){
+void EP_Transformation(ColMatrix& q, Mat3x3& C){
   EP_Normalize(q);
-
+  
   double q11 = q.elements[0]*q.elements[0];
   double q22 = q.elements[1]*q.elements[1];
   double q33 = q.elements[2]*q.elements[2];
@@ -71,7 +65,7 @@ void POEMS::EP_Transformation(ColMatrix& q, Mat3x3& C){
   C.elements[2][1] = 2*(q23 + q14);
 }
 
-void POEMS::EP_FromTransformation(ColMatrix& q, Mat3x3& C){
+void EP_FromTransformation(ColMatrix& q, Mat3x3& C){
   double b[4];
 
   // condition indicators
@@ -119,8 +113,8 @@ void POEMS::EP_FromTransformation(ColMatrix& q, Mat3x3& C){
   EP_Normalize(q);
 }
 
-void POEMS:: EP_Normalize(ColMatrix& q){
-  double one = 1.0/sqrt(q.elements[0]*q.elements[0] + q.elements[1]*q.elements[1] + q.elements[2]*q.elements[2] + q.elements[3]*q.elements[3]);
+void EP_Normalize(ColMatrix& q){
+  double one = 1.0/sqrt(q.elements[0]*q.elements[0] + q.elements[1]*q.elements[1] + q.elements[2]*q.elements[2] + q.elements[3]*q.elements[3]);  
   q.elements[0] = one*q.elements[0];
   q.elements[1] = one*q.elements[1];
   q.elements[2] = one*q.elements[2];
@@ -130,29 +124,29 @@ void POEMS:: EP_Normalize(ColMatrix& q){
 
 
 
-void POEMS::EPdotdot_udot(ColMatrix& Audot, ColMatrix& Aqdot, ColMatrix& Aq, ColMatrix& Aqddot){
+void EPdotdot_udot(ColMatrix& Audot, ColMatrix& Aqdot, ColMatrix& Aq, ColMatrix& Aqddot){  
   int num=Audot.GetNumRows();
   if (3<num){
 	  for (int i=4; i<=num; i++){
 		  Aqddot.elements[i]=Audot.elements[i-1];
 	  }
   }
-
+    
   double AA;
   AA=Aqdot.elements[0]*Aqdot.elements[0]+Aqdot.elements[1]*Aqdot.elements[1]+Aqdot.elements[2]*Aqdot.elements[2]+Aqdot.elements[3]*Aqdot.elements[3];
-
+  
   Aqddot.elements[0] = 0.5 *(Aq.elements[3]*Audot.elements[0] - Aq.elements[2]*Audot.elements[1] + Aq.elements[1]*Audot.elements[2]-2*Aq.elements[0]*AA);
-
+  
   Aqddot.elements[1] = 0.5 *(Aq.elements[2]*Audot.elements[0] + Aq.elements[3]*Audot.elements[1] - Aq.elements[0]*Audot.elements[2]-2*Aq.elements[1]*AA);
-
+  
   Aqddot.elements[2] = 0.5 *(-Aq.elements[1]*Audot.elements[0] + Aq.elements[0]*Audot.elements[1] + Aq.elements[3]*Audot.elements[2]-2*Aq.elements[2]*AA);
-
+  
   Aqddot.elements[3] = -0.5 *(Aq.elements[0]*Audot.elements[0] + Aq.elements[1]*Audot.elements[1] + Aq.elements[2]*Audot.elements[2]+2*Aq.elements[3]*AA);
-
+  
 }
 
 
-void POEMS::qdot_to_u(ColMatrix& q, ColMatrix& u, ColMatrix& qdot){
+void qdot_to_u(ColMatrix& q, ColMatrix& u, ColMatrix& qdot){
 	EP_Normalize(q);
 	int num=qdot.GetNumRows();
       	if (4<num){
@@ -163,7 +157,7 @@ void POEMS::qdot_to_u(ColMatrix& q, ColMatrix& u, ColMatrix& qdot){
       	u.elements[0]=2*(q.elements[3]*qdot.elements[0]+q.elements[2]*qdot.elements[1]-q.elements[1]*qdot.elements[2]-q.elements[0]*qdot.elements[3]);
       	u.elements[1]=2*(-q.elements[2]*qdot.elements[0]+q.elements[3]*qdot.elements[1]+q.elements[0]*qdot.elements[2]-q.elements[1]*qdot.elements[3]);
       	u.elements[2]=2*(q.elements[1]*qdot.elements[0]-q.elements[0]*qdot.elements[1]+q.elements[3]*qdot.elements[2]-q.elements[2]*qdot.elements[3]);
-
+  
 }
 
 
diff --git a/lib/poems/eulerparameters.h b/lib/poems/eulerparameters.h
index d331b47872..029ade4b78 100644
--- a/lib/poems/eulerparameters.h
+++ b/lib/poems/eulerparameters.h
@@ -14,13 +14,12 @@
  *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
-
+ 
 #ifndef EULERPARAMETERS_H
 #define EULERPARAMETERS_H
 
-namespace POEMS {
-class ColMatrix;
-class Mat3x3;
+#include "colmatrix.h"
+#include "mat3x3.h"
 
 void EP_Derivatives(ColMatrix& q, ColMatrix& u, ColMatrix& qdot);
 
@@ -33,6 +32,6 @@ void EP_Normalize(ColMatrix& q);
 void EPdotdot_udot(ColMatrix& Audot, ColMatrix& Aqdot, ColMatrix& Aq,ColMatrix& Aqddot);
 
 void qdot_to_u(ColMatrix& q, ColMatrix& u, ColMatrix& qdot);
-}
+
 #endif
 
diff --git a/lib/poems/fastmatrixops.cpp b/lib/poems/fastmatrixops.cpp
index db0dc3236d..782381a706 100644
--- a/lib/poems/fastmatrixops.cpp
+++ b/lib/poems/fastmatrixops.cpp
@@ -15,28 +15,17 @@
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
+#include <iostream>
+#include "fastmatrixops.h"
 #include <cmath>
 
-#include "fastmatrixops.h"
-#include "colmatmap.h"
-#include "colmatrix.h"
-#include "mat3x3.h"
-#include "mat4x4.h"
-#include "mat6x6.h"
-#include "matrix.h"
-#include "vect3.h"
-#include "vect4.h"
-#include "vect6.h"
-
 using namespace std;
-using namespace POEMS;
-
 
 //
 // Cross Product (friend of Vect3)
 //
 
-void POEMS::FastCross(Vect3& a, Vect3& b, Vect3& c){
+void FastCross(Vect3& a, Vect3& b, Vect3& c){
   c.elements[0] = a.elements[1]*b.elements[2] - a.elements[2]*b.elements[1];
   c.elements[1] = a.elements[2]*b.elements[0] - a.elements[0]*b.elements[2];
   c.elements[2] = a.elements[0]*b.elements[1] - a.elements[1]*b.elements[0];
@@ -46,7 +35,7 @@ void POEMS::FastCross(Vect3& a, Vect3& b, Vect3& c){
 //  Simple Rotation (friend of Vect3 and Mat3x3)
 //
 
-void POEMS::FastSimpleRotation(Vect3& v, double q, Mat3x3& C){
+void FastSimpleRotation(Vect3& v, double q, Mat3x3& C){
   // intermediate quantities
   double cq = cos(q);
   double sq = sin(q);
@@ -71,7 +60,7 @@ void POEMS::FastSimpleRotation(Vect3& v, double q, Mat3x3& C){
 // Quaternion Functions
 //
 
-void POEMS::FastQuaternions(ColMatrix& q, Mat3x3& C){
+void FastQuaternions(ColMatrix& q, Mat3x3& C){
   double* e = q.elements;
 
   // normalize the quaternions
@@ -96,7 +85,7 @@ void POEMS::FastQuaternions(ColMatrix& q, Mat3x3& C){
   C.elements[2][1] = 2 * (e[2]*e[3] + e[0]*e[1]);
 }
 
-void POEMS::FastQuaternionDerivatives(ColMatrix& q, ColMatrix& omega, ColMatrix& qdot){
+void FastQuaternionDerivatives(ColMatrix& q, ColMatrix& omega, ColMatrix& qdot){
   double* w = omega.elements;
   double* e = q.elements;
 
@@ -106,7 +95,7 @@ void POEMS::FastQuaternionDerivatives(ColMatrix& q, ColMatrix& omega, ColMatrix&
   qdot.elements[3] = 0.5 * ( w[2]*e[0] + w[1]*e[1] - w[0]*e[2]);
 }
 
-void POEMS::FastInvQuaternions(Mat3x3& C, ColMatrix& q){
+void FastInvQuaternions(Mat3x3& C, ColMatrix& q){
 }
 
 //
@@ -123,7 +112,7 @@ void POEMS::FastInvQuaternions(Mat3x3& C, ColMatrix& q){
 //
 
 // friend of Matrix
-void POEMS::FastLDLT(Matrix& A, Matrix& C){ // C is the LD of the LDL^T decomposition of A (SPD)
+void FastLDLT(Matrix& A, Matrix& C){ // C is the LD of the LDL^T decomposition of A (SPD)
   double Lv;
   int n = A.numrows;
 
@@ -145,7 +134,7 @@ void POEMS::FastLDLT(Matrix& A, Matrix& C){ // C is the LD of the LDL^T decompos
 
 
 // friend of Mat6x6
-void POEMS::FastLDLT(Mat6x6& A, Mat6x6& C){ // C is the LD of the LDL^T decomposition of A (SPD)
+void FastLDLT(Mat6x6& A, Mat6x6& C){ // C is the LD of the LDL^T decomposition of A (SPD)
   double v[6];
   double Lv;
 
@@ -167,7 +156,7 @@ void POEMS::FastLDLT(Mat6x6& A, Mat6x6& C){ // C is the LD of the LDL^T decompos
 }
 
 // friend of Matrix
-void POEMS::FastLDLTSubs(Matrix& LD, Matrix& B, Matrix& C){
+void FastLDLTSubs(Matrix& LD, Matrix& B, Matrix& C){
   int n = B.numrows;
   int c = B.numcols;
   double temp;
@@ -192,7 +181,7 @@ void POEMS::FastLDLTSubs(Matrix& LD, Matrix& B, Matrix& C){
 }
 
 // friend of Matrix
-void POEMS::FastLDLTSubsLH(Matrix& B, Matrix& LD, Matrix& C){
+void FastLDLTSubsLH(Matrix& B, Matrix& LD, Matrix& C){
   int n = B.numcols;
   int c = B.numrows;
   double temp;
@@ -217,7 +206,7 @@ void POEMS::FastLDLTSubsLH(Matrix& B, Matrix& LD, Matrix& C){
 }
 
 // friend of Mat6x6
-void POEMS::FastLDLTSubs(Mat6x6& LD, Mat6x6& B, Mat6x6& C){
+void FastLDLTSubs(Mat6x6& LD, Mat6x6& B, Mat6x6& C){
   double temp;
 
   for(int k=0;k<6;k++){
@@ -240,7 +229,7 @@ void POEMS::FastLDLTSubs(Mat6x6& LD, Mat6x6& B, Mat6x6& C){
 }
 
 // friend of Mat6x6 & Vect6
-void POEMS::FastLDLTSubs(Mat6x6& LD, Vect6& B, Vect6& C){
+void FastLDLTSubs(Mat6x6& LD, Vect6& B, Vect6& C){
   double temp;
 
   for(int i=0;i<6;i++){
@@ -261,7 +250,7 @@ void POEMS::FastLDLTSubs(Mat6x6& LD, Vect6& B, Vect6& C){
 }
 
 // friend of Matrix
-void POEMS::FastLU(Matrix& A, Matrix& LU, int *indx){ // LU is the LU decomposition of A
+void FastLU(Matrix& A, Matrix& LU, int *indx){ // LU is the LU decomposition of A
   int i,imax=0,j,k;
   int n = A.numrows;
   double big, dum, sum, temp;
@@ -311,7 +300,7 @@ void POEMS::FastLU(Matrix& A, Matrix& LU, int *indx){ // LU is the LU decomposit
 }
 
 // friend of Mat3x3
-void POEMS::FastLU(Mat3x3& A, Mat3x3& LU, int *indx){ // LU is the LU decomposition of A
+void FastLU(Mat3x3& A, Mat3x3& LU, int *indx){ // LU is the LU decomposition of A
   int i,imax=0,j,k;
   double big, dum, sum, temp;
   double vv[10000];
@@ -359,7 +348,7 @@ void POEMS::FastLU(Mat3x3& A, Mat3x3& LU, int *indx){ // LU is the LU decomposit
 }
 
 // friend of Mat4x4
-void POEMS::FastLU(Mat4x4& A, Mat4x4& LU, int *indx){ // LU is the LU decomposition of A
+void FastLU(Mat4x4& A, Mat4x4& LU, int *indx){ // LU is the LU decomposition of A
   int i,imax=0,j,k;
   double big, dum, sum, temp;
   double vv[10000];
@@ -407,7 +396,7 @@ void POEMS::FastLU(Mat4x4& A, Mat4x4& LU, int *indx){ // LU is the LU decomposit
 }
 
 // friend of Mat6x6
-void POEMS::FastLU(Mat6x6& A, Mat6x6& LU, int *indx){ // LU is the LU decomposition of A
+void FastLU(Mat6x6& A, Mat6x6& LU, int *indx){ // LU is the LU decomposition of A
   int i,imax=0,j,k;
   double big, dum, sum, temp;
   double vv[10000];
@@ -455,7 +444,7 @@ void POEMS::FastLU(Mat6x6& A, Mat6x6& LU, int *indx){ // LU is the LU decomposit
 }
 
 // friend of Matrix
-void POEMS::FastLUSubs(Matrix& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
+void FastLUSubs(Matrix& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
   int i,ip,j,k;
   int n = B.numrows;
   int c = B.numcols;
@@ -479,7 +468,7 @@ void POEMS::FastLUSubs(Matrix& LU, Matrix& B, Matrix& C, int *indx){ // Appropri
 }
 
 // friend of Matrix and Mat3x3
-void POEMS::FastLUSubs(Mat3x3& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
+void FastLUSubs(Mat3x3& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
   int i,ip,j,k;
   int n = B.numrows;
   int c = B.numcols;
@@ -503,7 +492,7 @@ void POEMS::FastLUSubs(Mat3x3& LU, Matrix& B, Matrix& C, int *indx){ // Appropri
 }
 
 // friend of Matrix and Mat4x4
-void POEMS::FastLUSubs(Mat4x4& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution
+void FastLUSubs(Mat4x4& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution
   int i,ip,j,k;
   int n = B.numrows;
   int c = B.numcols;
@@ -527,7 +516,7 @@ void POEMS::FastLUSubs(Mat4x4& LU, Matrix& B, Matrix& C, int *indx){ // Appropri
 }
 
 // friend of Matrix and Mat6x6
-void POEMS::FastLUSubs(Mat6x6& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
+void FastLUSubs(Mat6x6& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
   int i,ip,j,k;
   int n = B.numrows;
   int c = B.numcols;
@@ -553,7 +542,7 @@ void POEMS::FastLUSubs(Mat6x6& LU, Matrix& B, Matrix& C, int *indx){ // Appropri
 
 // The following LUSubsLH routine is incomplete at the moment.
 // friend of Matrix
-void POEMS::FastLUSubsLH(Matrix& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
+void FastLUSubsLH(Matrix& LU, Matrix& B, Matrix& C, int *indx){ // Appropriate Forward and Back Substitution	
   int i,ip,j,k;
   int n = B.numcols;
   int c = B.numrows;
@@ -584,13 +573,13 @@ void POEMS::FastLUSubsLH(Matrix& LU, Matrix& B, Matrix& C, int *indx){ // Approp
 // Triple sum
 //
 
-void POEMS::FastTripleSum(Vect3& a, Vect3& b, Vect3& c, Vect3& d){ // d = a+b+c
+void FastTripleSum(Vect3& a, Vect3& b, Vect3& c, Vect3& d){ // d = a+b+c
   d.elements[0] = a.elements[0]+b.elements[0]+c.elements[0];
   d.elements[1] = a.elements[1]+b.elements[1]+c.elements[1];
   d.elements[2] = a.elements[2]+b.elements[2]+c.elements[2];
 }
 
-void POEMS::FastTripleSumPPM(Vect3& a, Vect3& b, Vect3& c, Vect3& d){ // d = a+b-c
+void FastTripleSumPPM(Vect3& a, Vect3& b, Vect3& c, Vect3& d){ // d = a+b-c
   d.elements[0] = a.elements[0]+b.elements[0]-c.elements[0];
   d.elements[1] = a.elements[1]+b.elements[1]-c.elements[1];
   d.elements[2] = a.elements[2]+b.elements[2]-c.elements[2];
@@ -601,7 +590,7 @@ void POEMS::FastTripleSumPPM(Vect3& a, Vect3& b, Vect3& c, Vect3& d){ // d = a+b
 //
 
 // friend of matrix
-void POEMS::FastMult(Matrix& A, Matrix& B, Matrix& C){  // C = A*B
+void FastMult(Matrix& A, Matrix& B, Matrix& C){  // C = A*B
   // assumes dimensions are already correct!
   int r = A.numrows;
   int ca = A.numcols;
@@ -617,7 +606,7 @@ void POEMS::FastMult(Matrix& A, Matrix& B, Matrix& C){  // C = A*B
 }
 
 // friend of matrix
-void POEMS::FastTMult(Matrix& A, Matrix& B, Matrix& C){  // C = A*B
+void FastTMult(Matrix& A, Matrix& B, Matrix& C){  // C = A*B
   // assumes dimensions are already correct!
   int r = A.numcols;
   int ca = A.numrows;
@@ -633,14 +622,14 @@ void POEMS::FastTMult(Matrix& A, Matrix& B, Matrix& C){  // C = A*B
 }
 
 // friend of Mat3x3 & Vect3
-void POEMS::FastMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = A*B
+void FastMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = A*B
   C.elements[0] = A.elements[0][0]*B.elements[0] + A.elements[0][1]*B.elements[1] + A.elements[0][2]*B.elements[2];
   C.elements[1] = A.elements[1][0]*B.elements[0] + A.elements[1][1]*B.elements[1] + A.elements[1][2]*B.elements[2];
   C.elements[2] = A.elements[2][0]*B.elements[0] + A.elements[2][1]*B.elements[1] + A.elements[2][2]*B.elements[2];
 }
 
 // friend of Mat3x3, ColMatrix, & Vect3
-void POEMS::FastMult(Mat3x3& A, ColMatrix& B, Vect3& C){  // C = A*B
+void FastMult(Mat3x3& A, ColMatrix& B, Vect3& C){  // C = A*B
   C.elements[0] = A.elements[0][0]*B.elements[0] + A.elements[0][1]*B.elements[1] + A.elements[0][2]*B.elements[2];
   C.elements[1] = A.elements[1][0]*B.elements[0] + A.elements[1][1]*B.elements[1] + A.elements[1][2]*B.elements[2];
   C.elements[2] = A.elements[2][0]*B.elements[0] + A.elements[2][1]*B.elements[1] + A.elements[2][2]*B.elements[2];
@@ -648,42 +637,42 @@ void POEMS::FastMult(Mat3x3& A, ColMatrix& B, Vect3& C){  // C = A*B
 
 
 // friend of Mat3x3, ColMatrix, & Vect3
-void POEMS::FastMult(Mat3x3& A, Vect3& B, ColMatrix& C){  // C = A*B
+void FastMult(Mat3x3& A, Vect3& B, ColMatrix& C){  // C = A*B
   C.elements[0] = A.elements[0][0]*B.elements[0] + A.elements[0][1]*B.elements[1] + A.elements[0][2]*B.elements[2];
   C.elements[1] = A.elements[1][0]*B.elements[0] + A.elements[1][1]*B.elements[1] + A.elements[1][2]*B.elements[2];
   C.elements[2] = A.elements[2][0]*B.elements[0] + A.elements[2][1]*B.elements[1] + A.elements[2][2]*B.elements[2];
 }
 
 // friend of Mat3x3 & Vect3
-void POEMS::FastTMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = A^T*B
+void FastTMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = A^T*B
   C.elements[0] = A.elements[0][0]*B.elements[0] + A.elements[1][0]*B.elements[1] + A.elements[2][0]*B.elements[2];
   C.elements[1] = A.elements[0][1]*B.elements[0] + A.elements[1][1]*B.elements[1] + A.elements[2][1]*B.elements[2];
   C.elements[2] = A.elements[0][2]*B.elements[0] + A.elements[1][2]*B.elements[1] + A.elements[2][2]*B.elements[2];
 }
 
 // friend of Mat3x3 & Vect3
-void POEMS::FastNegMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = -A*B
+void FastNegMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = -A*B
   C.elements[0] = -A.elements[0][0]*B.elements[0] - A.elements[0][1]*B.elements[1] - A.elements[0][2]*B.elements[2];
   C.elements[1] = -A.elements[1][0]*B.elements[0] - A.elements[1][1]*B.elements[1] - A.elements[1][2]*B.elements[2];
   C.elements[2] = -A.elements[2][0]*B.elements[0] - A.elements[2][1]*B.elements[1] - A.elements[2][2]*B.elements[2];
 }
 
 // friend of Mat3x3 & Vect3
-void POEMS::FastNegTMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = -A^T*B
+void FastNegTMult(Mat3x3& A, Vect3& B, Vect3& C){  // C = -A^T*B
   C.elements[0] = -A.elements[0][0]*B.elements[0] - A.elements[1][0]*B.elements[1] - A.elements[2][0]*B.elements[2];
   C.elements[1] = -A.elements[0][1]*B.elements[0] - A.elements[1][1]*B.elements[1] - A.elements[2][1]*B.elements[2];
   C.elements[2] = -A.elements[0][2]*B.elements[0] - A.elements[1][2]*B.elements[1] - A.elements[2][2]*B.elements[2];
 }
 
 // friend of Vect3
-void POEMS::FastMult(double a, Vect3& B, Vect3& C){  // C = a*B
+void FastMult(double a, Vect3& B, Vect3& C){  // C = a*B
   C.elements[0] = a*B.elements[0];
   C.elements[1] = a*B.elements[1];
   C.elements[2] = a*B.elements[2];
 }
 
 // friend of Mat4x4 & Vect4
-void POEMS::FastMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = A*B
+void FastMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = A*B
   C.elements[0] = A.elements[0][0]*B.elements[0] + A.elements[0][1]*B.elements[1] + A.elements[0][2]*B.elements[2] + A.elements[0][3]*B.elements[3];
   C.elements[1] = A.elements[1][0]*B.elements[0] + A.elements[1][1]*B.elements[1] + A.elements[1][2]*B.elements[2] + A.elements[1][3]*B.elements[3];
   C.elements[2] = A.elements[2][0]*B.elements[0] + A.elements[2][1]*B.elements[1] + A.elements[2][2]*B.elements[2] + A.elements[2][3]*B.elements[3];
@@ -691,7 +680,7 @@ void POEMS::FastMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = A*B
 }
 
 // friend of Mat4x4 & Vect4
-void POEMS::FastTMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = A^T*B
+void FastTMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = A^T*B
   C.elements[0] = A.elements[0][0]*B.elements[0] + A.elements[1][0]*B.elements[1] + A.elements[2][0]*B.elements[2] + A.elements[3][0]*B.elements[3];
   C.elements[1] = A.elements[0][1]*B.elements[0] + A.elements[1][1]*B.elements[1] + A.elements[2][1]*B.elements[2] + A.elements[3][1]*B.elements[3];
   C.elements[2] = A.elements[0][2]*B.elements[0] + A.elements[1][2]*B.elements[1] + A.elements[2][2]*B.elements[2] + A.elements[3][2]*B.elements[3];
@@ -699,7 +688,7 @@ void POEMS::FastTMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = A^T*B
 }
 
 // friend of Mat4x4 & Vect4
-void POEMS::FastNegMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = -A*B
+void FastNegMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = -A*B
   C.elements[0] = -A.elements[0][0]*B.elements[0] - A.elements[0][1]*B.elements[1] - A.elements[0][2]*B.elements[2] - A.elements[0][3]*B.elements[3];
   C.elements[1] = -A.elements[1][0]*B.elements[0] - A.elements[1][1]*B.elements[1] - A.elements[1][2]*B.elements[2] - A.elements[1][3]*B.elements[3];
   C.elements[2] = -A.elements[2][0]*B.elements[0] - A.elements[2][1]*B.elements[1] - A.elements[2][2]*B.elements[2] - A.elements[2][3]*B.elements[3];
@@ -707,7 +696,7 @@ void POEMS::FastNegMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = -A*B
 }
 
 // friend of Mat4x4 & Vect4
-void POEMS::FastNegTMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = -A^T*B
+void FastNegTMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = -A^T*B
   C.elements[0] = -A.elements[0][0]*B.elements[0] - A.elements[1][0]*B.elements[1] - A.elements[2][0]*B.elements[2] - A.elements[3][0]*B.elements[3];
   C.elements[1] = -A.elements[0][1]*B.elements[0] - A.elements[1][1]*B.elements[1] - A.elements[2][1]*B.elements[2] - A.elements[3][1]*B.elements[3];
   C.elements[2] = -A.elements[0][2]*B.elements[0] - A.elements[1][2]*B.elements[1] - A.elements[2][2]*B.elements[2] - A.elements[3][2]*B.elements[3];
@@ -715,7 +704,7 @@ void POEMS::FastNegTMult(Mat4x4& A, Vect4& B, Vect4& C){  // C = -A^T*B
 }
 
 // friend of Vect4
-void POEMS::FastMult(double a, Vect4& B, Vect4& C){  // C = a*B
+void FastMult(double a, Vect4& B, Vect4& C){  // C = a*B
   C.elements[0] = a*B.elements[0];
   C.elements[1] = a*B.elements[1];
   C.elements[2] = a*B.elements[2];
@@ -723,7 +712,7 @@ void POEMS::FastMult(double a, Vect4& B, Vect4& C){  // C = a*B
 }
 
 // friend of Matrix & Mat6x6
-void POEMS::FastMultT(Matrix& A, Matrix& B, Mat6x6& C){  // C = A*B^T
+void FastMultT(Matrix& A, Matrix& B, Mat6x6& C){  // C = A*B^T
   int i,j,k,n;
   n = A.numcols;
 
@@ -736,7 +725,7 @@ void POEMS::FastMultT(Matrix& A, Matrix& B, Mat6x6& C){  // C = A*B^T
 }
 
 // friend Matrix, Vect6, ColMatrix
-void POEMS::FastMult(Matrix& A, ColMatrix& B, Vect6& C){
+void FastMult(Matrix& A, ColMatrix& B, Vect6& C){
   int ca = A.numcols;
 
   int i,k;
@@ -748,7 +737,7 @@ void POEMS::FastMult(Matrix& A, ColMatrix& B, Vect6& C){
 }
 
 // friend of Matrix & Mat6x6
-void POEMS::FastMult(Mat6x6& A, Matrix& B, Matrix& C){  // C = A*B
+void FastMult(Mat6x6& A, Matrix& B, Matrix& C){  // C = A*B
   // assumes dimensions are already correct!
   int cb = B.numcols;
 
@@ -762,7 +751,7 @@ void POEMS::FastMult(Mat6x6& A, Matrix& B, Matrix& C){  // C = A*B
 }
 
 // friend Matrix, Vect6, ColMatrix
-void POEMS::FastTMult(Matrix& A, Vect6& B, ColMatrix& C){  // C = A^T*B
+void FastTMult(Matrix& A, Vect6& B, ColMatrix& C){  // C = A^T*B
   int n = C.numrows;
   int i,k;
   for(i=0;i<n;i++){
@@ -773,7 +762,7 @@ void POEMS::FastTMult(Matrix& A, Vect6& B, ColMatrix& C){  // C = A^T*B
 }
 
 // friend of Mat3x3
-void POEMS::FastMult(Mat3x3& A, Mat3x3& B, Mat3x3& C){  // C = A*B
+void FastMult(Mat3x3& A, Mat3x3& B, Mat3x3& C){  // C = A*B
   C.elements[0][0] = A.elements[0][0]*B.elements[0][0] + A.elements[0][1]*B.elements[1][0] + A.elements[0][2]*B.elements[2][0];
   C.elements[0][1] = A.elements[0][0]*B.elements[0][1] + A.elements[0][1]*B.elements[1][1] + A.elements[0][2]*B.elements[2][1];
   C.elements[0][2] = A.elements[0][0]*B.elements[0][2] + A.elements[0][1]*B.elements[1][2] + A.elements[0][2]*B.elements[2][2];
@@ -788,7 +777,7 @@ void POEMS::FastMult(Mat3x3& A, Mat3x3& B, Mat3x3& C){  // C = A*B
 }
 
 // friend of Mat3x3
-void POEMS::FastMultT(Mat3x3& A, Mat3x3& B, Mat3x3& C){  // C = A*B^T
+void FastMultT(Mat3x3& A, Mat3x3& B, Mat3x3& C){  // C = A*B^T
   C.elements[0][0] = A.elements[0][0]*B.elements[0][0] + A.elements[0][1]*B.elements[0][1] + A.elements[0][2]*B.elements[0][2];
   C.elements[0][1] = A.elements[0][0]*B.elements[1][0] + A.elements[0][1]*B.elements[1][1] + A.elements[0][2]*B.elements[1][2];
   C.elements[0][2] = A.elements[0][0]*B.elements[2][0] + A.elements[0][1]*B.elements[2][1] + A.elements[0][2]*B.elements[2][2];
@@ -803,7 +792,7 @@ void POEMS::FastMultT(Mat3x3& A, Mat3x3& B, Mat3x3& C){  // C = A*B^T
 }
 
 // friend of Mat4x4
-void POEMS::FastMult(Mat4x4& A, Mat4x4& B, Mat4x4& C){  // C = A*B
+void FastMult(Mat4x4& A, Mat4x4& B, Mat4x4& C){  // C = A*B
   C.elements[0][0] = A.elements[0][0]*B.elements[0][0] + A.elements[0][1]*B.elements[1][0] + A.elements[0][2]*B.elements[2][0] + A.elements[0][3]*B.elements[3][0];
   C.elements[0][1] = A.elements[0][0]*B.elements[0][1] + A.elements[0][1]*B.elements[1][1] + A.elements[0][2]*B.elements[2][1] + A.elements[0][3]*B.elements[3][1];
   C.elements[0][2] = A.elements[0][0]*B.elements[0][2] + A.elements[0][1]*B.elements[1][2] + A.elements[0][2]*B.elements[2][2] + A.elements[0][3]*B.elements[3][2];
@@ -826,7 +815,7 @@ void POEMS::FastMult(Mat4x4& A, Mat4x4& B, Mat4x4& C){  // C = A*B
 }
 
 // friend of Mat4x4
-void POEMS::FastMultT(Mat4x4& A, Mat4x4& B, Mat4x4& C){  // C = A*B^T
+void FastMultT(Mat4x4& A, Mat4x4& B, Mat4x4& C){  // C = A*B^T
   C.elements[0][0] = A.elements[0][0]*B.elements[0][0] + A.elements[0][1]*B.elements[0][1] + A.elements[0][2]*B.elements[0][2] + A.elements[0][3]*B.elements[0][3];
   C.elements[0][1] = A.elements[0][0]*B.elements[1][0] + A.elements[0][1]*B.elements[1][1] + A.elements[0][2]*B.elements[1][2] + A.elements[0][3]*B.elements[1][3];
   C.elements[0][2] = A.elements[0][0]*B.elements[2][0] + A.elements[0][1]*B.elements[2][1] + A.elements[0][2]*B.elements[2][2] + A.elements[0][3]*B.elements[2][3];
@@ -850,7 +839,7 @@ void POEMS::FastMultT(Mat4x4& A, Mat4x4& B, Mat4x4& C){  // C = A*B^T
 }
 
 // friend of Mat6x6
-void POEMS::FastMult(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A*B
+void FastMult(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A*B
   int i,j,k;
   for(i=0;i<6;i++)
     for(j=0;j<6;j++){
@@ -861,7 +850,7 @@ void POEMS::FastMult(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A*B
 }
 
 // friend of Mat6x6
-void POEMS::FastMultT(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A*B
+void FastMultT(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A*B
   int i,j,k;
   for(i=0;i<6;i++)
     for(j=0;j<6;j++){
@@ -872,7 +861,7 @@ void POEMS::FastMultT(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A*B
 }
 
 // friend of Mat6x6
-void POEMS::FastTMult(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A^T*B
+void FastTMult(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A^T*B
   int i,j,k;
   for(i=0;i<6;i++)
     for(j=0;j<6;j++){
@@ -883,13 +872,13 @@ void POEMS::FastTMult(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A^T*B
 }
 
 // friend of Mat6x6 & Vect6
-void POEMS::FastMult(Mat6x6& A, Vect6& B, Vect6& C){  // C = A*B
+void FastMult(Mat6x6& A, Vect6& B, Vect6& C){  // C = A*B
   for(int i=0;i<6;i++)
     C.elements[i] = A.elements[i][0]*B.elements[0] + A.elements[i][1]*B.elements[1] + A.elements[i][2]*B.elements[2] + A.elements[i][3]*B.elements[3] + A.elements[i][4]*B.elements[4] + A.elements[i][5]*B.elements[5];
 }
 
 // friend of Mat6x6 & Vect6
-void POEMS::FastTMult(Mat6x6& A, Vect6& B, Vect6& C){  // C = A^T*B
+void FastTMult(Mat6x6& A, Vect6& B, Vect6& C){  // C = A^T*B
   for(int i=0;i<6;i++)
     C.elements[i] = A.elements[0][i]*B.elements[0] + A.elements[1][i]*B.elements[1] + A.elements[2][i]*B.elements[2] + A.elements[3][i]*B.elements[3] + A.elements[4][i]*B.elements[4] + A.elements[5][i]*B.elements[5];
 }
@@ -899,21 +888,21 @@ void POEMS::FastTMult(Mat6x6& A, Vect6& B, Vect6& C){  // C = A^T*B
 //
 
 // friend of Vect3
-void POEMS::FastAdd(Vect3& A, Vect3& B, Vect3& C){ // C = A+B
+void FastAdd(Vect3& A, Vect3& B, Vect3& C){ // C = A+B
   C.elements[0] = A.elements[0] + B.elements[0];
   C.elements[1] = A.elements[1] + B.elements[1];
   C.elements[2] = A.elements[2] + B.elements[2];
 }
 
 // friend of Vect4
-void POEMS::FastAdd(Vect4& A, Vect4& B, Vect4& C){ // C = A+B
+void FastAdd(Vect4& A, Vect4& B, Vect4& C){ // C = A+B
   C.elements[0] = A.elements[0] + B.elements[0];
   C.elements[1] = A.elements[1] + B.elements[1];
   C.elements[2] = A.elements[2] + B.elements[2];
   C.elements[3] = A.elements[3] + B.elements[3];
 }
 
-void POEMS::FastAdd(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A+B
+void FastAdd(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A+B
   int i,j;
   for(i=0;i<6;i++)
     for(j=0;j<6;j++)
@@ -921,7 +910,7 @@ void POEMS::FastAdd(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A+B
 }
 
 // friend of Vect6
-void POEMS::FastAdd(Vect6& A, Vect6& B, Vect6& C){ // C = A-B
+void FastAdd(Vect6& A, Vect6& B, Vect6& C){ // C = A-B
   C.elements[0] = A.elements[0] + B.elements[0];
   C.elements[1] = A.elements[1] + B.elements[1];
   C.elements[2] = A.elements[2] + B.elements[2];
@@ -935,21 +924,21 @@ void POEMS::FastAdd(Vect6& A, Vect6& B, Vect6& C){ // C = A-B
 //
 
 // friend of Vect3
-void POEMS::FastSubt(Vect3& A, Vect3& B, Vect3& C){ // C = A-B
+void FastSubt(Vect3& A, Vect3& B, Vect3& C){ // C = A-B
   C.elements[0] = A.elements[0] - B.elements[0];
   C.elements[1] = A.elements[1] - B.elements[1];
   C.elements[2] = A.elements[2] - B.elements[2];
 }
 
 // friend of Vect4
-void POEMS::FastSubt(Vect4& A, Vect4& B, Vect4& C){ // C = A-B
+void FastSubt(Vect4& A, Vect4& B, Vect4& C){ // C = A-B
   C.elements[0] = A.elements[0] - B.elements[0];
   C.elements[1] = A.elements[1] - B.elements[1];
   C.elements[2] = A.elements[2] - B.elements[2];
   C.elements[3] = A.elements[3] - B.elements[3];
 }
 
-void POEMS::FastSubt(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A-B
+void FastSubt(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A-B
   int i,j;
   for(i=0;i<6;i++)
     for(j=0;j<6;j++)
@@ -957,7 +946,7 @@ void POEMS::FastSubt(Mat6x6& A, Mat6x6& B, Mat6x6& C){  // C = A-B
 }
 
 // friend of Vect6
-void POEMS::FastSubt(Vect6& A, Vect6& B, Vect6& C){ // C = A-B
+void FastSubt(Vect6& A, Vect6& B, Vect6& C){ // C = A-B
   C.elements[0] = A.elements[0] - B.elements[0];
   C.elements[1] = A.elements[1] - B.elements[1];
   C.elements[2] = A.elements[2] - B.elements[2];
@@ -967,33 +956,33 @@ void POEMS::FastSubt(Vect6& A, Vect6& B, Vect6& C){ // C = A-B
 }
 
 // friend of ColMatMap
-void POEMS::FastAssign(ColMatMap& A, ColMatMap& C){
+void FastAssign(ColMatMap& A, ColMatMap& C){
   for(int i=0;i<C.numrows;i++)
     *(C.elements[i]) = *(A.elements[i]);
 }
 
 // friend of ColMatrix
-void POEMS::FastAssign(ColMatrix& A, ColMatrix& C){ //C = A
+void FastAssign(ColMatrix& A, ColMatrix& C){ //C = A
   for(int i=0;i<C.numrows;i++)
     C.elements[i] = A.elements[i];
 }
 
 // friend of Vect3
-void POEMS::FastAssign(Vect3& A, Vect3& C){ //C = A
+void FastAssign(Vect3& A, Vect3& C){ //C = A
     C.elements[0] = A.elements[0];
     C.elements[1] = A.elements[1];
     C.elements[2] = A.elements[2];
 }
 
 // friend of Vect3 & ColMatrix
-void POEMS::FastAssign(ColMatrix& A, Vect3& C){ //C = A
+void FastAssign(ColMatrix& A, Vect3& C){ //C = A
     C.elements[0] = A.elements[0];
     C.elements[1] = A.elements[1];
     C.elements[2] = A.elements[2];
 }
 
 // friend of Vect4
-void POEMS::FastAssign(Vect4& A, Vect4& C){ //C = A
+void FastAssign(Vect4& A, Vect4& C){ //C = A
     C.elements[0] = A.elements[0];
     C.elements[1] = A.elements[1];
     C.elements[2] = A.elements[2];
@@ -1001,7 +990,7 @@ void POEMS::FastAssign(Vect4& A, Vect4& C){ //C = A
 }
 
 // friend of Mat3x3
-void POEMS::FastAssignT(Mat3x3& A, Mat3x3& C){
+void FastAssignT(Mat3x3& A, Mat3x3& C){
   C.elements[0][0] = A.elements[0][0];
   C.elements[1][1] = A.elements[1][1];
   C.elements[2][2] = A.elements[2][2];
@@ -1017,7 +1006,7 @@ void POEMS::FastAssignT(Mat3x3& A, Mat3x3& C){
 }
 
 // friend of Mat4x4
-void POEMS::FastAssignT(Mat4x4& A, Mat4x4& C){
+void FastAssignT(Mat4x4& A, Mat4x4& C){
   C.elements[0][0] = A.elements[0][0];
   C.elements[1][1] = A.elements[1][1];
   C.elements[2][2] = A.elements[2][2];
diff --git a/lib/poems/fastmatrixops.h b/lib/poems/fastmatrixops.h
index 45573c3eab..e7ccdbd0ca 100644
--- a/lib/poems/fastmatrixops.h
+++ b/lib/poems/fastmatrixops.h
@@ -17,22 +17,11 @@
 
 #ifndef FASTMATRIXOPS_H
 #define FASTMATRIXOPS_H
-
-namespace POEMS {
-class ColMatMap;
-class ColMatrix;
-class Mat3x3;
-class Mat4x4;
-class Mat6x6;
-class Matrix;
-class Vect3;
-class Vect4;
-class Vect6;
+#include "matrices.h"
 
 void FastCross(Vect3& a, Vect3& b, Vect3& c);
 void FastSimpleRotation(Vect3& v, double q, Mat3x3& C);
 void FastQuaternions(ColMatrix& q, Mat3x3& C);
-void FastInvQuaternions(Mat3x3& C, ColMatrix& q);
 void FastQuaternionDerivatives(ColMatrix& q, ColMatrix& omega, ColMatrix& qdot);
 void FastLDLT(Matrix& A, Matrix& LD); // C is the LDL^T decomposition of A (SPD)
 void FastLDLT(Mat6x6& A, Mat6x6& LD); // C is the LDL^T decomposition of A (SPD)
@@ -55,7 +44,6 @@ void FastTripleSumPPM(Vect3& a, Vect3& b, Vect3& c, Vect3& d); // d = a+b-c
 
 void FastMult(Matrix& A, Matrix& B, Matrix& C);  // C = A*B
 void FastTMult(Matrix& A, Matrix& B, Matrix& C);  // C = A^T*B
-void FastTMult(Mat3x3& A, Vect3& B, Vect3& C);
 
 void FastMult(Mat3x3& A, Vect3& B, Vect3& C);  // C = A*B
 void FastMult(Mat3x3& A, ColMatrix& B, Vect3& C); // C = A*B
@@ -92,7 +80,6 @@ void FastAdd(Vect3& A, Vect3& B, Vect3& C);     // C = A+B
 void FastAdd(Vect4& A, Vect4& B, Vect3& C);     // C = A+B
 void FastAdd(Mat6x6& A, Mat6x6& B, Mat6x6& C);  // C = A+B
 void FastAdd(Vect6& A, Vect6& B, Vect6& C);     // C = A+B
-void FastAdd(Vect4& A, Vect4& B, Vect4& C);
 
 void FastSubt(Vect3& A, Vect3& B, Vect3& C);    // C = A-B
 void FastSubt(Vect4& A, Vect4& B, Vect4& C);    // C = A-B
@@ -106,5 +93,5 @@ void FastAssign(ColMatrix&A, Vect3& C);
 void FastAssign(Vect4& A, Vect4& C);          // C = A
 void FastAssignT(Mat3x3& A, Mat3x3& C);       // C = A^T
 void FastAssignT(Mat4x4& A, Mat4x4& C);       // C = A^T
-}
+
 #endif
diff --git a/lib/poems/fixedpoint.cpp b/lib/poems/fixedpoint.cpp
index c28b160c18..8600882393 100644
--- a/lib/poems/fixedpoint.cpp
+++ b/lib/poems/fixedpoint.cpp
@@ -17,15 +17,10 @@
 
 
 #include "fixedpoint.h"
-
 #include <iostream>
 #include <iomanip>
 
-#include "virtualmatrix.h"
-
 using namespace std;
-using namespace POEMS;
-
 
 FixedPoint::FixedPoint(){
 }
diff --git a/lib/poems/fixedpoint.h b/lib/poems/fixedpoint.h
index 5da1d6d69c..b5ecb23906 100644
--- a/lib/poems/fixedpoint.h
+++ b/lib/poems/fixedpoint.h
@@ -19,12 +19,9 @@
 #ifndef FIXEDPOINT_H
 #define FIXEDPOINT_H
 
-#include <iostream>
-
 #include "point.h"
 #include "vect3.h"
 
-namespace POEMS {
 class FixedPoint : public Point  {
 public:
   FixedPoint();
@@ -36,5 +33,5 @@ public:
   bool ReadInPointData(std::istream& in);
   void WriteOutPointData(std::ostream& out);
 };
-}
+
 #endif
diff --git a/lib/poems/freebodyjoint.cpp b/lib/poems/freebodyjoint.cpp
index 0022ebd9ff..d00f0bdb98 100644
--- a/lib/poems/freebodyjoint.cpp
+++ b/lib/poems/freebodyjoint.cpp
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: freebodyjoint.cpp                                       *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,29 +11,23 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
-
+ 
 #include "freebodyjoint.h"
-
-#include <iostream>
-
+#include "point.h"
 #include "matrixfun.h"
 #include "body.h"
 #include "fastmatrixops.h"
+#include "norm.h"
 #include "eulerparameters.h"
-#include "colmatrix.h"
-#include "mat3x3.h"
-#include "mat6x6.h"
-#include "vect3.h"
-#include "virtualmatrix.h"
-
-using namespace POEMS;
-
+#include "matrices.h"
+#include <iomanip>
+   
 
 FreeBodyJoint::FreeBodyJoint(){
-  DimQandU(7,6);
+  DimQandU(7,6);  
 }
 
 FreeBodyJoint::~FreeBodyJoint(){
@@ -51,112 +45,112 @@ void FreeBodyJoint::WriteOutJointData(std::ostream& out){
 }
 
 void FreeBodyJoint::ComputeLocalTransform(){
-  Mat3x3 ko_C_k;
-  EP_Transformation(q, ko_C_k);
-  FastMult(pk_C_ko,ko_C_k,pk_C_k);
+  Mat3x3 ko_C_k;  
+  EP_Transformation(q, ko_C_k);   
+  FastMult(pk_C_ko,ko_C_k,pk_C_k);  
 }
 
 Matrix FreeBodyJoint::GetForward_sP(){
   Mat6x6 sP;
-  //sP.Identity();
-
-  sP.Zeros();
+  //sP.Identity();      
+  
+  sP.Zeros();  
   Mat3x3 temp0=T(pk_C_k);
   for(int i=1;i<4;i++){
 	  sP(i,i)=1.0;
 	  for(int j=1;j<4;j++){
 		  sP(3+i,3+j)=temp0(i,j);
 		  }
-	  } 	  	
-  return sP;
+	  } 	  	  
+  return sP;    
 }
 
 Matrix FreeBodyJoint::GetBackward_sP(){
   Mat6x6 sP;
-  sP.Identity();
+  sP.Identity();        
   sP =-1.0*sP;
-  std::cout<<"Did I come here in "<<std::endl;
-  return sP;
+  cout<<"Did I come here in "<<endl;
+  return sP;    
 }
 
 
 void FreeBodyJoint::UpdateForward_sP( Matrix& sP){
   // do nothing
 }
-
+  
 void FreeBodyJoint::UpdateBackward_sP( Matrix& sP){
   // do nothing
-}
-
+}  
+  
 void FreeBodyJoint::ForwardKinematics(){
- //std::cout<<"Check in freebody "<<q<<" "<<qdot<<std::endl;
+ //cout<<"Check in freebody "<<q<<" "<<qdot<<endl;
   EP_Normalize(q);
 
   // COMMENT STEP1: CALCULATE ORIENTATIONS
-  ComputeForwardTransforms();
-
-
+  ComputeForwardTransforms();  
+  
+    
   //COMMENT STEP2: CALCULATE POSITION VECTORS
-  Vect3 result1, result2, result3, result4;
-
+  Vect3 result1, result2, result3, result4; 
+  
   result1.BasicSet(0,q.BasicGet(4));
   result1.BasicSet(1,q.BasicGet(5));
   result1.BasicSet(2,q.BasicGet(6));
-
-  FastAssign(result1,r12);
+  
+  FastAssign(result1,r12);    
   FastNegMult(k_C_pk,r12,r21);
-
-  FastAssign(r12,body2->r);
-
-  //COMMENT STEP3: CALCULATE QDOT
+  
+  FastAssign(r12,body2->r);  
+    
+  //COMMENT STEP3: CALCULATE QDOT  
   qdot_to_u(q, u, qdot);
-
-
+  
+  
   Vect3 WN;
   WN.BasicSet(0,u.BasicGet(0));
   WN.BasicSet(1,u.BasicGet(1));
   WN.BasicSet(2,u.BasicGet(2));
-
-  Vect3 VN;
+    
+  Vect3 VN; 
   VN.BasicSet(0,u.BasicGet(3));
   VN.BasicSet(1,u.BasicGet(4));
-  VN.BasicSet(2,u.BasicGet(5));
-
-  FastAssign(WN,body2->omega_k);
-
+  VN.BasicSet(2,u.BasicGet(5));  
+    
+  FastAssign(WN,body2->omega_k);  
+ 
   Vect3 pk_w_k;
-  FastMult(body2->n_C_k,WN,pk_w_k);
+  FastMult(body2->n_C_k,WN,pk_w_k);      
   FastAssign(pk_w_k,body2->omega);
+  
 
-
-
-  //COMMENT STEP5: CALCULATE VELOCITES
-  FastAssign(VN,body2->v);
-  FastTMult(body2->n_C_k,body2->v,body2->v_k);
-
-
-  //CALCULATE KE
-
+  
+  //COMMENT STEP5: CALCULATE VELOCITES        
+  FastAssign(VN,body2->v);    
+  FastTMult(body2->n_C_k,body2->v,body2->v_k);        
+  
+  
+  //CALCULATE KE          
+ 
   Matrix tempke;
-  tempke = T(body2->v)*(body2->v);
+  tempke = T(body2->v)*(body2->v);    
   double ke = 0.0;
-  ke = body2->mass*tempke(1,1);
+  ke = body2->mass*tempke(1,1);  
   FastMult(body2->inertia,body2->omega_k,result1);
-  tempke= T(body2->omega_k)*result1;
+  tempke= T(body2->omega_k)*result1;  
   ke = 0.5*ke + 0.5*tempke(1,1);
   body2->KE=ke;
-
-
+ 
+  
   //COMMENT STEP6: CALCULATE STATE EXPLICIT ANGULAR ACCELERATIONS
   body2->alpha_t.Zeros();
-
-
+    
+    
   //COMMENT STEP7: CALCULATE STATE EXPLICIT ACCELERATIONS
-  body2->a_t.Zeros();
-
+  body2->a_t.Zeros();   
+  
   }
 
 void FreeBodyJoint::BackwardKinematics(){
-std::cout<<"Did I come here "<<std::endl;
-
+cout<<"Did I come here "<<endl;
+         
 }
diff --git a/lib/poems/freebodyjoint.h b/lib/poems/freebodyjoint.h
index 8b4bec2cbb..27cacf7dc6 100644
--- a/lib/poems/freebodyjoint.h
+++ b/lib/poems/freebodyjoint.h
@@ -18,17 +18,14 @@
 #ifndef FREEBODYJOINT_H
 #define FREEBODYJOINT_H
 
-#include <iostream>
-
 #include "joint.h"
-#include "matrix.h"
 
-namespace POEMS {
+
 class FreeBodyJoint : public Joint{
-public:
+public: 
   FreeBodyJoint();
   ~FreeBodyJoint();
-
+  
   JointType GetType();
   bool ReadInJointData(std::istream& in);
   void WriteOutJointData(std::ostream& out);
@@ -40,5 +37,5 @@ public:
   void ForwardKinematics();
   void BackwardKinematics();
 };
-}
+
 #endif
diff --git a/lib/poems/inertialframe.cpp b/lib/poems/inertialframe.cpp
index 19ca7cdb0b..6c97b2f584 100644
--- a/lib/poems/inertialframe.cpp
+++ b/lib/poems/inertialframe.cpp
@@ -16,13 +16,9 @@
  *_________________________________________________________________________*/
 
 #include "inertialframe.h"
-
-#include "mat3x3.h"
-#include "virtualmatrix.h"
+#include "fixedpoint.h"
 
 using namespace std;
-using namespace POEMS;
-
 
 InertialFrame::InertialFrame(){
   gravity.Zeros();
diff --git a/lib/poems/inertialframe.h b/lib/poems/inertialframe.h
index ae987cdc56..08d0279a1e 100644
--- a/lib/poems/inertialframe.h
+++ b/lib/poems/inertialframe.h
@@ -19,12 +19,9 @@
 #ifndef INERTIALFRAME_H
 #define INERTIALFRAME_H
 
-#include <iostream>
-
 #include "body.h"
-#include "vect3.h"
 
-namespace POEMS {
+
 class InertialFrame : public Body  {
   Vect3 gravity;
 public:
@@ -36,5 +33,5 @@ public:
   bool ReadInBodyData(std::istream& in);
   void WriteOutBodyData(std::ostream& out);
 };
-}
+
 #endif
diff --git a/lib/poems/joint.cpp b/lib/poems/joint.cpp
index 3e356337cb..3bdd7b5fcd 100644
--- a/lib/poems/joint.cpp
+++ b/lib/poems/joint.cpp
@@ -16,28 +16,15 @@
  *_________________________________________________________________________*/
 
 
-#include <cstdlib>
-#include <iomanip>
-#include <iostream>
-
+#include "joints.h"
 #include "body.h"
 #include "point.h"
+#include <string>
+#include "matrixfun.h"
 #include "fastmatrixops.h"
-#include "body23joint.h"
-#include "colmatrix.h"
-#include "freebodyjoint.h"
-#include "joint.h"
-#include "mat3x3.h"
-#include "matrix.h"
-#include "mixedjoint.h"
-#include "prismaticjoint.h"
-#include "revolutejoint.h"
-#include "sphericaljoint.h"
-#include "virtualmatrix.h"
+#include <iomanip>
 
 using namespace std;
-using namespace POEMS;
-
 
 Joint::Joint(){
   body1 = body2 = 0;
@@ -247,7 +234,7 @@ void Joint::ComputeBackwardGlobalTransform(){
 // global joint functions
 //
 
-Joint* POEMS::NewJoint(int type){
+Joint* NewJoint(int type){
   switch( JointType(type) )
   {
     case FREEBODYJOINT : return new FreeBodyJoint;
diff --git a/lib/poems/joint.h b/lib/poems/joint.h
index fa9b6826a7..17122af775 100644
--- a/lib/poems/joint.h
+++ b/lib/poems/joint.h
@@ -18,15 +18,9 @@
 #ifndef JOINT_H
 #define JOINT_H
 
-#include <iostream>
 #include "poemsobject.h"
-#include "colmatrix.h"
-#include "mat3x3.h"
-#include "matrix.h"
-#include "vect3.h"
-
-namespace POEMS {
-class VirtualMatrix;
+#include <iostream>
+#include "matrices.h"
 
 enum JointType {
   XYZJOINT = 0,
@@ -125,5 +119,5 @@ public:
 
 // global joint functions
 Joint* NewJoint(int type);
-}
+
 #endif
diff --git a/lib/poems/mat3x3.cpp b/lib/poems/mat3x3.cpp
index 8a5098ff59..df24d4b108 100644
--- a/lib/poems/mat3x3.cpp
+++ b/lib/poems/mat3x3.cpp
@@ -16,13 +16,10 @@
  *_________________________________________________________________________*/
 
 
-#include <cstdlib>
-#include <iostream>
 #include "mat3x3.h"
+#include <cstdlib>
 
 using namespace std;
-using namespace POEMS;
-
 
 Mat3x3::Mat3x3(){
   numrows = numcols = 3;
diff --git a/lib/poems/mat3x3.h b/lib/poems/mat3x3.h
index bc38e6d393..4362b3ad9c 100644
--- a/lib/poems/mat3x3.h
+++ b/lib/poems/mat3x3.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: mat3x3.h                                                *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,19 +11,19 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
 #ifndef MAT3X3_H
 #define MAT3X3_H
 
-#include <iostream>
 #include "virtualmatrix.h"
 
-namespace POEMS {
+
 class Vect3;
 class Mat6x6;
+class Matrix;
 class ColMatrix;
 
 class Mat3x3 : public VirtualMatrix  {
@@ -68,15 +68,16 @@ public:
   friend void FastMult(Mat3x3& A, Mat3x3& B, Mat3x3& C);
   friend void FastMultT(Mat3x3& A, Mat3x3& B, Mat3x3& C);
   friend void FastAssignT(Mat3x3& A, Mat3x3& C);
-  friend void FastMult(Mat3x3& A, Vect3& B, ColMatrix& C);
-
+  friend void FastMult(Mat3x3& A, Vect3& B, ColMatrix& C);  
+  
   friend void OnPopulateSC(Vect3& gamma, Mat3x3& C, Mat6x6& SC);
   friend void OnPopulateSI(Mat3x3& inertia, double mass, Mat6x6& sI);
 
   friend void FastMult(Mat3x3& A, ColMatrix& B, Vect3& C);
-
+  
   friend void EP_Transformation(ColMatrix& q, Mat3x3& C);
   friend void EP_FromTransformation(ColMatrix& q, Mat3x3& C);
+  
 };
-}
+
 #endif
diff --git a/lib/poems/mat4x4.cpp b/lib/poems/mat4x4.cpp
index 9a0e7b8d56..4a611a6796 100644
--- a/lib/poems/mat4x4.cpp
+++ b/lib/poems/mat4x4.cpp
@@ -16,13 +16,9 @@
  *_________________________________________________________________________*/
 
 #include "mat4x4.h"
-
 #include <cstdlib>
-#include <iostream>
 
 using namespace std;
-using namespace POEMS;
-
 
 Mat4x4::Mat4x4(){
   numrows = numcols = 4;
diff --git a/lib/poems/mat4x4.h b/lib/poems/mat4x4.h
index 3f6d97ba15..d7942b248e 100644
--- a/lib/poems/mat4x4.h
+++ b/lib/poems/mat4x4.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: mat4x4.h                                                *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,28 +11,27 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
 #ifndef MAT4X4_H
 #define MAT4X4_H
 
-#include <iostream>
 #include "virtualmatrix.h"
+#include "matrix.h"
+
 
-namespace POEMS {
 class Vect4;
-class Matrix;
 
 class Mat4x4 : public VirtualMatrix  {
   double elements[4][4];
-public:
+public: 
   Mat4x4();
   ~Mat4x4();
   Mat4x4(const Mat4x4& A);  // copy constructor
   Mat4x4(const VirtualMatrix& A);  // copy constructor
-
+  
   double& operator_2int (int i, int j); // array access
   double Get_2int(int i, int j) const;
   void Set_2int(int i, int j, double value);
@@ -65,5 +64,5 @@ public:
   friend void FastMultT(Mat4x4& A, Mat4x4& B, Mat4x4& C);
   friend void FastAssignT(Mat4x4& A, Mat4x4& C);
 };
-}
+
 #endif
diff --git a/lib/poems/mat6x6.cpp b/lib/poems/mat6x6.cpp
index e9dde2fe87..16bffc5026 100644
--- a/lib/poems/mat6x6.cpp
+++ b/lib/poems/mat6x6.cpp
@@ -16,13 +16,9 @@
  *_________________________________________________________________________*/
 
 #include "mat6x6.h"
-
 #include <cstdlib>
-#include <iostream>
 
 using namespace std;
-using namespace POEMS;
-
 
 Mat6x6::Mat6x6(){
   numrows = numcols = 6;
diff --git a/lib/poems/mat6x6.h b/lib/poems/mat6x6.h
index a611bc8283..11951b0442 100644
--- a/lib/poems/mat6x6.h
+++ b/lib/poems/mat6x6.h
@@ -17,11 +17,9 @@
 
 #ifndef MAT6X6_H
 #define MAT6X6_H
-#include <iostream>
-
 #include "virtualmatrix.h"
 
-namespace POEMS {
+
 class Matrix;
 class Mat3x3;
 class Vect6;
@@ -74,5 +72,5 @@ public:
   friend void OnPopulateSC(Vect3& gamma, Mat3x3& C, Mat6x6& SC);
   friend void OnPopulateSI(Mat3x3& inertia, double mass, Mat6x6& sI);
 };
-}
+
 #endif
diff --git a/lib/poems/matrices.h b/lib/poems/matrices.h
index 15f0d3ad23..7a7e2c4b58 100644
--- a/lib/poems/matrices.h
+++ b/lib/poems/matrices.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: matrices.h                                              *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -20,14 +20,23 @@
 #define MATRICES_H
 
 #include "matrix.h"
+
 #include "colmatrix.h"
+
 #include "rowmatrix.h"
+
 #include "mat3x3.h"
+
 #include "vect3.h"
+
 #include "mat4x4.h"
+
 #include "vect4.h"
+
 #include "mat6x6.h"
+
 #include "vect6.h"
+
 #include "colmatmap.h"
 
 #endif
diff --git a/lib/poems/matrix.cpp b/lib/poems/matrix.cpp
index f7b0c631f2..f05d6f815c 100644
--- a/lib/poems/matrix.cpp
+++ b/lib/poems/matrix.cpp
@@ -21,8 +21,6 @@
 #include <cstdlib>
 
 using namespace std;
-using namespace POEMS;
-
 
 Matrix::Matrix(){
   numrows = numcols = 0;
diff --git a/lib/poems/matrix.h b/lib/poems/matrix.h
index c2ed92873c..63699b9835 100644
--- a/lib/poems/matrix.h
+++ b/lib/poems/matrix.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: matrix.h                                                *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,18 +11,15 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
 #ifndef MATRIX_H
 #define MATRIX_H
 
-#include <iostream>
-
 #include "virtualmatrix.h"
 
-namespace POEMS {
 class Mat3x3;
 class Mat4x4;
 class Mat6x6;
@@ -74,6 +71,7 @@ public:
   friend void FastMult(Mat6x6& A, Matrix& B, Matrix& C);
   friend void FastMult(Matrix& A, ColMatrix& B, Vect6& C);
   friend void FastMultT(Matrix& A, Matrix& B, Mat6x6& C);
+  
 };
-}
+
 #endif
diff --git a/lib/poems/matrixfun.cpp b/lib/poems/matrixfun.cpp
index 037e986a99..d193114679 100644
--- a/lib/poems/matrixfun.cpp
+++ b/lib/poems/matrixfun.cpp
@@ -16,25 +16,17 @@
  *_________________________________________________________________________*/
 
 #include "matrixfun.h"
-
-#include <cstdlib>
-#include <iostream>
-
+#include <cmath>
 #include "fastmatrixops.h"
-#include "vect4.h"
-#include "virtualcolmatrix.h"
-#include "virtualmatrix.h"
-#include "virtualrowmatrix.h"
+#include <cstdlib>
 
 using namespace std;
-using namespace POEMS;
-
 
 //
 //  Create a new matrix
 //
 
-VirtualMatrix* POEMS::NewMatrix(int type){
+VirtualMatrix* NewMatrix(int type){
   switch( MatrixType(type) )
     {
       case MATRIX : return new Matrix;
@@ -52,7 +44,7 @@ VirtualMatrix* POEMS::NewMatrix(int type){
 // Transpose
 //
 
-Matrix POEMS::T(const VirtualMatrix& A){
+Matrix T(const VirtualMatrix& A){
 	int numrows = A.GetNumRows();
 	int numcols = A.GetNumCols();
 	Matrix C(numcols,numrows);
@@ -62,8 +54,8 @@ Matrix POEMS::T(const VirtualMatrix& A){
 	return C;
 }
 
-Mat3x3 POEMS::T(const Mat3x3& A){
-        Mat3x3 C;
+Mat3x3 T(const Mat3x3& A){
+	Mat3x3 C;
 	C.elements[0][0] = A.elements[0][0];
 	C.elements[1][1] = A.elements[1][1];
 	C.elements[2][2] = A.elements[2][2];
@@ -78,7 +70,7 @@ Mat3x3 POEMS::T(const Mat3x3& A){
 	return C;
 }
 
-Mat6x6 POEMS::T(const Mat6x6& A){
+Mat6x6 T(const Mat6x6& A){
 	Mat6x6 C;
 	int i,j;
 	for(i=0;i<6;i++)
@@ -88,7 +80,7 @@ Mat6x6 POEMS::T(const Mat6x6& A){
 	return C;
 }
 
-Matrix POEMS::T(const Vect3& A){
+Matrix T(const Vect3& A){
 	Matrix C(1,3);
 	C.BasicSet(0,0,A.elements[0]);
 	C.BasicSet(0,1,A.elements[1]);
@@ -97,7 +89,7 @@ Matrix POEMS::T(const Vect3& A){
 	return C;
 }
 
-Matrix POEMS::T(const Vect6& A){
+Matrix T(const Vect6& A){
 	Matrix C(1,6);
 	C.BasicSet(0,0,A.elements[0]);
 	C.BasicSet(0,1,A.elements[1]);
@@ -109,7 +101,7 @@ Matrix POEMS::T(const Vect6& A){
 	return C;
 }
 
-RowMatrix POEMS::T(const VirtualColMatrix &A){
+RowMatrix T(const VirtualColMatrix &A){
 	int numele = A.GetNumRows();
 	RowMatrix C(numele);
 	for(int i=0;i<numele;i++)
@@ -117,7 +109,7 @@ RowMatrix POEMS::T(const VirtualColMatrix &A){
 	return C;
 }
 
-ColMatrix POEMS::T(const VirtualRowMatrix &A){
+ColMatrix T(const VirtualRowMatrix &A){
 	int numele = A.GetNumCols();
 	ColMatrix C(numele);
 	for(int i=0;i<numele;i++)
@@ -129,7 +121,7 @@ ColMatrix POEMS::T(const VirtualRowMatrix &A){
 // Symmetric Inverse
 //
 
-Matrix POEMS::SymInverse(Matrix &A){
+Matrix SymInverse(Matrix &A){
 	int r = A.GetNumRows();
 	Matrix C(r,r);
 	Matrix LD(r,r);
@@ -141,7 +133,7 @@ Matrix POEMS::SymInverse(Matrix &A){
 	return C;
 }
 
-Mat6x6 POEMS::SymInverse(Mat6x6 &A){
+Mat6x6 SymInverse(Mat6x6 &A){
 	Mat6x6 C;
 	Mat6x6 LD;
 	Mat6x6 I;
@@ -209,7 +201,7 @@ Mat6x6 Inverse(Mat6x6& A){
 // overloaded addition
 //
 
-Matrix POEMS::operator+ (const VirtualMatrix &A, const VirtualMatrix &B){      // addition
+Matrix operator+ (const VirtualMatrix &A, const VirtualMatrix &B){      // addition
 	int Arows,Acols,Brows,Bcols;
 	Arows = A.GetNumRows();
 	Acols = A.GetNumCols();
@@ -234,7 +226,7 @@ Matrix POEMS::operator+ (const VirtualMatrix &A, const VirtualMatrix &B){      /
 // overloaded subtraction
 //
 
-Matrix POEMS::operator- (const VirtualMatrix &A, const VirtualMatrix &B){      // subtraction
+Matrix operator- (const VirtualMatrix &A, const VirtualMatrix &B){      // subtraction
 	int Arows,Acols,Brows,Bcols;
 	Arows = A.GetNumRows();
 	Acols = A.GetNumCols();
@@ -259,7 +251,7 @@ Matrix POEMS::operator- (const VirtualMatrix &A, const VirtualMatrix &B){      /
 // overloaded matrix multiplication
 //
 
-Matrix POEMS::operator* (const VirtualMatrix &A, const VirtualMatrix &B){      // multiplication
+Matrix operator* (const VirtualMatrix &A, const VirtualMatrix &B){      // multiplication
 	int Arows,Acols,Brows,Bcols;
 	Arows = A.GetNumRows();
 	Acols = A.GetNumCols();
@@ -286,13 +278,13 @@ Matrix POEMS::operator* (const VirtualMatrix &A, const VirtualMatrix &B){      /
 // overloaded scalar multiplication
 //
 
-Matrix POEMS::operator* (const VirtualMatrix &A, double b){    // multiplication
+Matrix operator* (const VirtualMatrix &A, double b){    // multiplication
 	Matrix C = A;
 	C *= b;
 	return C;
 }
 
-Matrix POEMS::operator* (double b, const VirtualMatrix &A){    // multiplication
+Matrix operator* (double b, const VirtualMatrix &A){    // multiplication
 	Matrix C = A;  
 	C *= b;
 	return C;
@@ -302,7 +294,7 @@ Matrix POEMS::operator* (double b, const VirtualMatrix &A){    // multiplication
 // overloaded negative
 //
 
-Matrix POEMS::operator- (const VirtualMatrix& A){  // negative
+Matrix operator- (const VirtualMatrix& A){  // negative
 	int r = A.GetNumRows();
 	int c = A.GetNumCols();
 	Matrix C(r,c);
@@ -318,7 +310,7 @@ Matrix POEMS::operator- (const VirtualMatrix& A){  // negative
 // Cross product (friend of Vect3)
 //
 
-Vect3 POEMS::Cross(Vect3& a, Vect3& b){
+Vect3 Cross(Vect3& a, Vect3& b){
 	return CrossMat(a)*b;
 }
 
@@ -326,7 +318,7 @@ Vect3 POEMS::Cross(Vect3& a, Vect3& b){
 // Cross Matrix (friend of Vect3 & Mat3x3)
 //
 
-Mat3x3 POEMS::CrossMat(Vect3& a){
+Mat3x3 CrossMat(Vect3& a){
 	Mat3x3 C;
 	C.Zeros();
 	C.elements[0][1] = -a.elements[2];
@@ -343,7 +335,7 @@ Mat3x3 POEMS::CrossMat(Vect3& a){
 // Stack
 //
 
-Matrix POEMS::Stack(VirtualMatrix& A, VirtualMatrix& B){
+Matrix Stack(VirtualMatrix& A, VirtualMatrix& B){
 	int m,na,nb;
 	m = A.GetNumCols();
 	if( m != B.GetNumCols()){
@@ -372,7 +364,7 @@ Matrix POEMS::Stack(VirtualMatrix& A, VirtualMatrix& B){
 
 //Hstack
 
-Matrix POEMS::HStack(VirtualMatrix& A, VirtualMatrix& B){
+Matrix HStack(VirtualMatrix& A, VirtualMatrix& B){
 	int m,na,nb;
 	m = A.GetNumRows();
 	if( m != B.GetNumRows()){
@@ -402,13 +394,13 @@ Matrix POEMS::HStack(VirtualMatrix& A, VirtualMatrix& B){
 //
 //
 
-void POEMS::Set6DAngularVector(Vect6& v6, Vect3& v3){
+void Set6DAngularVector(Vect6& v6, Vect3& v3){
 	v6.elements[0] = v3.elements[0];
 	v6.elements[1] = v3.elements[1];
 	v6.elements[2] = v3.elements[2];
 }
 
-void POEMS::Set6DLinearVector(Vect6& v6, Vect3& v3){
+void Set6DLinearVector(Vect6& v6, Vect3& v3){
 	v6.elements[3] = v3.elements[0];
 	v6.elements[4] = v3.elements[1];
 	v6.elements[5] = v3.elements[2];
diff --git a/lib/poems/matrixfun.h b/lib/poems/matrixfun.h
index a34882140c..600b608ad3 100644
--- a/lib/poems/matrixfun.h
+++ b/lib/poems/matrixfun.h
@@ -14,23 +14,11 @@
  *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
-
+ 
 #ifndef MATRIXFUN_H
 #define MATRIXFUN_H
 
-#include "colmatrix.h"
-#include "mat3x3.h"
-#include "mat4x4.h"
-#include "mat6x6.h"
-#include "matrix.h"
-#include "rowmatrix.h"
-#include "vect3.h"
-#include "vect6.h"
-
-namespace POEMS {
-class VirtualColMatrix;
-class VirtualMatrix;
-class VirtualRowMatrix;
+#include "matrices.h"
 
 // Create a Matrix
 VirtualMatrix* NewMatrix(int type);
@@ -56,22 +44,22 @@ Mat4x4 Inverse(Mat4x4& A);
 Mat6x6 Inverse(Mat6x6& A);
 
 // overloaded addition
-Matrix operator+ (const VirtualMatrix &A, const VirtualMatrix &B);      // addition
-//Mat3x3 operator+ (const Mat3x3 &A, const Mat3x3 &B);  // addition
-//Matrix operator+ (const VirtualMatrix &A, const VirtualMatrix &B);    // addition
+Matrix operator+ (const VirtualMatrix &A, const VirtualMatrix &B);	// addition
+//Mat3x3 operator+ (const Mat3x3 &A, const Mat3x3 &B);	// addition
+//Matrix operator+ (const VirtualMatrix &A, const VirtualMatrix &B);	// addition
 
 // overloaded subtraction
-Matrix operator- (const VirtualMatrix &A, const VirtualMatrix &B);      // subtraction
+Matrix operator- (const VirtualMatrix &A, const VirtualMatrix &B);	// subtraction
 
 // overloaded matrix multiplication
 Matrix operator* (const VirtualMatrix &A, const VirtualMatrix &B);  // multiplication
 
 // overloaded scalar-matrix multiplication
-Matrix operator* (const VirtualMatrix &A, double b);                    // overloaded *
-Matrix operator* (double b, const VirtualMatrix &A);                    // overloaded *
+Matrix operator* (const VirtualMatrix &A, double b);			// overloaded *
+Matrix operator* (double b, const VirtualMatrix &A);			// overloaded *
 
 // overloaded negative
-Matrix operator- (const VirtualMatrix &A);      // negative
+Matrix operator- (const VirtualMatrix &A);	// negative
 
 Vect3 Cross(Vect3& a, Vect3& b);
 Mat3x3 CrossMat(Vect3& a);
@@ -81,5 +69,8 @@ Matrix HStack(VirtualMatrix& A, VirtualMatrix& B);
 
 void Set6DAngularVector(Vect6& v6, Vect3& v3);
 void Set6DLinearVector(Vect6& v6, Vect3& v3);
-}
+
+
+
+
 #endif
diff --git a/lib/poems/mixedjoint.cpp b/lib/poems/mixedjoint.cpp
index 1107131545..c834ef621e 100644
--- a/lib/poems/mixedjoint.cpp
+++ b/lib/poems/mixedjoint.cpp
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: mixedjoint.cpp 	                                       *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,29 +11,22 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
-
+ 
 #include "mixedjoint.h"
-
-#include <iostream>
-
+#include "point.h"
 #include "matrixfun.h"
 #include "body.h"
 #include "fastmatrixops.h"
+#include "norm.h"
 #include "eulerparameters.h"
-#include "colmatrix.h"
-#include "mat3x3.h"
-#include "mat6x6.h"
-#include "vect3.h"
-#include "virtualmatrix.h"
+#include "matrices.h"
 
-using namespace POEMS;
-using namespace std;
+   
 
-
-MixedJoint::MixedJoint(){		
+MixedJoint::MixedJoint(){		 
 }
 
 MixedJoint::~MixedJoint(){
@@ -56,23 +49,23 @@ void MixedJoint::SetsP(Matrix& sPr, Vect6& temp_dofs, int i, int j){
 	numrots = i;
 	numtrans = j;
 	if (numrots < 2)
-		DimQandU(numrots+numtrans,numrots+numtrans);
-	else
-		DimQandU((4+numtrans),(numrots+numtrans));
+		DimQandU(numrots+numtrans,numrots+numtrans);  
+	else 
+		DimQandU((4+numtrans),(numrots+numtrans)); 
 	cout<<"Check "<<4+numtrans<<" "<<numrots+numtrans<<" "<<i<<" "<<j<<endl;
 }
 
 void MixedJoint::ComputeLocalTransform(){
-  Mat3x3 ko_C_k;
-  EP_Transformation(q, ko_C_k);
-  FastMult(pk_C_ko,ko_C_k,pk_C_k);
+  Mat3x3 ko_C_k;  
+  EP_Transformation(q, ko_C_k);   
+  FastMult(pk_C_ko,ko_C_k,pk_C_k);  
 }
 
 Matrix MixedJoint::GetForward_sP(){
   Mat6x6 temp_sP;
   Matrix sP;
-
-  temp_sP.Zeros();
+    
+  temp_sP.Zeros();  
   Mat3x3 temp0=T(pk_C_k);
   for(int i=1;i<4;i++){
 	  temp_sP(i,i)=1.0;
@@ -80,37 +73,37 @@ Matrix MixedJoint::GetForward_sP(){
 		  temp_sP(3+i,3+j)=temp0(i,j);
 	  }
   }
-  sP = temp_sP*const_sP;
-  return sP;
+  sP = temp_sP*const_sP;  
+  return sP;    
 }
 
 Matrix MixedJoint::GetBackward_sP(){
   Mat6x6 sP;
-  sP.Identity();
+  sP.Identity();        
   sP =-1.0*sP;
   cout<<"Did I come here in "<<endl;
-  return sP;
+  return sP;    
 }
 
 
 void MixedJoint::UpdateForward_sP( Matrix& sP){
   // do nothing
 }
-
+  
 void MixedJoint::UpdateBackward_sP( Matrix& sP){
   // do nothing
-}
-
+}  
+  
 void MixedJoint::ForwardKinematics(){	
 	if(numrots > 1)
 		EP_Normalize(q);
 
   // COMMENT STEP1: CALCULATE ORIENTATIONS
-  ComputeForwardTransforms();
-
-
+  ComputeForwardTransforms();  
+  
+    
   //COMMENT STEP2: CALCULATE POSITION VECTORS
-  Vect3 result1, result2, result3, result4;
+  Vect3 result1, result2, result3, result4;   
   result1.Zeros();
   for (int k=0; k<3; k++){
 	  if( dofs(3+k) != 0.0 ){
@@ -118,32 +111,32 @@ void MixedJoint::ForwardKinematics(){
 			  result1.BasicSet(k,q.BasicGet(4 + k));
 		  else
 			  result1.BasicSet(k,q.BasicGet(numrots + k));
-	  }
+	  }  
   }
-
-
-
-  FastAssign(result1,r12);     // r12 in parents basis  i.e. Newtonian
-  FastNegMult(k_C_pk,r12,r21);	    // r21 in body basis
-
-  FastAssign(r12,body2->r);  // This is right
-
-  //COMMENT STEP3: CALCULATE QDOT
+    
+  
+  
+  FastAssign(result1,r12);     // r12 in parents basis  i.e. Newtonian  
+  FastNegMult(k_C_pk,r12,r21);	    // r21 in body basis           
+  
+  FastAssign(r12,body2->r);  // This is right     
+    
+  //COMMENT STEP3: CALCULATE QDOT  
   int pp = 0;
   if (numrots > 1){
 	  ColMatrix temp_u(3+numtrans);
 	  qdot_to_u(q,temp_u,qdot);
 	  for (int k=1;k<=6;k++){
 		  if(dofs(k) != 0.0){
-			  u.BasicSet(pp,temp_u.BasicGet(k-1));			
+			  u.BasicSet(pp,temp_u.BasicGet(k-1));			  
 			  pp = pp+1;
-		  }		
+		  }		  
 	  }
   }
   else u = qdot;
 
-
-
+  
+  
   Vect3 WN; WN.Zeros();
   int p = 0;
   for (int k=0;k<3;k++){
@@ -153,51 +146,51 @@ void MixedJoint::ForwardKinematics(){
 	  }
   }// WN is in body basis
 
-
-  Vect3 VN; VN.Zeros();
+  
+  Vect3 VN; VN.Zeros();  
   for (int k=0;k<3;k++){
 	  if( dofs(3+k+1) != 0.0 ) {
 		  VN.BasicSet(k,u.BasicGet(p));
 		  p=p+1;
 	  }
   }// VN is the vector of translational velocities in Newtonian basis
+    
+  FastAssign(WN,body2->omega_k);  
 
-  FastAssign(WN,body2->omega_k);
-
-  // cout<<"Angular Velocity "<<WN<<endl;
+  // cout<<"Angular Velocity "<<WN<<endl;  
   Vect3 pk_w_k;
-  FastMult(body2->n_C_k,WN,pk_w_k);
+  FastMult(body2->n_C_k,WN,pk_w_k);      
   FastAssign(pk_w_k,body2->omega);
-
-
-
-  //COMMENT STEP5: CALCULATE VELOCITES
-  FastAssign(VN,body2->v);
-  FastTMult(body2->n_C_k,body2->v,body2->v_k);
-
-
-  //CALCULATE KE
-
+  
+  
+  
+  //COMMENT STEP5: CALCULATE VELOCITES        
+  FastAssign(VN,body2->v);    
+  FastTMult(body2->n_C_k,body2->v,body2->v_k);        
+  
+  
+  //CALCULATE KE          
+ 
   Matrix tempke;
-  tempke = T(body2->v)*(body2->v);
+  tempke = T(body2->v)*(body2->v);    
   double ke = 0.0;
-  ke = body2->mass*tempke(1,1);
+  ke = body2->mass*tempke(1,1);    
   FastMult(body2->inertia,body2->omega_k,result1);
-  tempke= T(body2->omega_k)*result1;
+  tempke= T(body2->omega_k)*result1;  
   ke = 0.5*ke + 0.5*tempke(1,1);
   body2->KE=ke;
-
-
+  
+  
   //COMMENT STEP6: CALCULATE STATE EXPLICIT ANGULAR ACCELERATIONS
   body2->alpha_t.Zeros();
-
-
+      
+    
   //COMMENT STEP7: CALCULATE STATE EXPLICIT ACCELERATIONS
-  body2->a_t.Zeros();
-
+  body2->a_t.Zeros();   
+  
   }
 
 void MixedJoint::BackwardKinematics(){
 cout<<"Did I come here "<<endl;
-
+         
 }
diff --git a/lib/poems/mixedjoint.h b/lib/poems/mixedjoint.h
index b83bef4a9c..5f59b95f09 100644
--- a/lib/poems/mixedjoint.h
+++ b/lib/poems/mixedjoint.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: mixedjoint.h		                                       *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,29 +11,25 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
 #ifndef MIXEDJOINT_H
 #define MIXEDJOINT_H
 
-#include <iostream>
-
 #include "joint.h"
-#include "matrix.h"
-#include "vect6.h"
 
-namespace POEMS {
+
 class MixedJoint : public Joint{
   Matrix const_sP;
   int numrots;
   int numtrans;
   Vect6 dofs;
-public:
+public: 
   MixedJoint();
   ~MixedJoint();
-
+  
   JointType GetType();
   bool ReadInJointData(std::istream& in);
   void WriteOutJointData(std::ostream& out);
@@ -46,5 +42,5 @@ public:
   void ForwardKinematics();
   void BackwardKinematics();
 };
-}
+
 #endif
diff --git a/lib/poems/norm.cpp b/lib/poems/norm.cpp
index 6c983dd06f..0f918cf968 100644
--- a/lib/poems/norm.cpp
+++ b/lib/poems/norm.cpp
@@ -16,15 +16,7 @@
  *_________________________________________________________________________*/
 
 #include <cmath>
-
 #include "norm.h"
-#include "colmatrix.h"
-#include "rowmatrix.h"
-#include "vect3.h"
-#include "vect4.h"
-#include "vect6.h"
-
-using namespace POEMS;
 
 double Magnitude(ColMatrix& A){
 	double G;
diff --git a/lib/poems/norm.h b/lib/poems/norm.h
index 808be609e8..963a2ec5b2 100644
--- a/lib/poems/norm.h
+++ b/lib/poems/norm.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: norm.h                                                  *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,24 +11,20 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
 #ifndef NORM_H
 #define NORM_H
 
-namespace POEMS {
-class ColMatrix;
-class RowMatrix;
-class Vect3;
-class Vect4;
-class Vect6;
+#include "matrices.h"
+
 
 double Magnitude(ColMatrix& A);
 double Magnitude(RowMatrix& A);
 double Magnitude(Vect3& A);
 double Magnitude(Vect4& A);
 double Magnitude(Vect6& A);
-}
+
 #endif
diff --git a/lib/poems/onbody.cpp b/lib/poems/onbody.cpp
index 7cea2d2f25..102900df8d 100644
--- a/lib/poems/onbody.cpp
+++ b/lib/poems/onbody.cpp
@@ -16,22 +16,17 @@
  *_________________________________________________________________________*/
 
 #include "onbody.h"
-
-#include <cstdlib>
-#include <iostream>
-
 #include "body.h"
 #include "inertialframe.h"
 #include "joint.h"
 #include "onfunctions.h"
 #include "virtualmatrix.h"
 #include "matrixfun.h"
+#include <iostream>
+#include "norm.h"
 #include "eulerparameters.h"
-#include "colmatrix.h"
 
 using namespace std;
-using namespace POEMS;
-
 
 
 OnBody::OnBody(){
diff --git a/lib/poems/onbody.h b/lib/poems/onbody.h
index df82709ad5..d9923773c7 100644
--- a/lib/poems/onbody.h
+++ b/lib/poems/onbody.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: onbody.h                                              *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -22,14 +22,6 @@
 #include "matrix.h"
 #include "vect6.h"
 #include "mat6x6.h"
-#include "joint.h"
-#include "mat3x3.h"
-#include "vect3.h"
-
-namespace POEMS {
-class Body;
-class ColMatrix;
-class InertialFrame;
 
 // emumerated type
 enum Direction {
@@ -37,65 +29,71 @@ enum Direction {
   FORWARD= 1
 };
 
+class Body;
+class InertialFrame;
+class Joint;
+class OnSolver;
+
 class OnBody {
-  Body* system_body;
-  Joint* system_joint;
-  OnBody* parent;
-  List<OnBody> children;
+       Body* system_body;
+       Joint* system_joint;
+       OnBody* parent;
+       List<OnBody> children;
 
-  Direction joint_dir;
-  void (Joint::*kinfun)();          // kinematics function
-  void (Joint::*updatesP)(Matrix&); // sP update function
-  Vect3* gamma;                     // pointer to gamma vector
-  Mat3x3* pk_C_k;                   // pointer to transformation
+       Direction joint_dir;
+       void (Joint::*kinfun)();          // kinematics function
+       void (Joint::*updatesP)(Matrix&); // sP update function
+       Vect3* gamma;                     // pointer to gamma vector
+       Mat3x3* pk_C_k;                   // pointer to transformation
 
+  
+       Mat6x6 sI;      // spatial inertias
+       Mat6x6 sIhat;   // recursive spatial inertias
+       Mat6x6 sSC;     // spatial shift
+       Mat6x6 sT;      // spatial triangularization
 
-  Mat6x6 sI;      // spatial inertias
-  Mat6x6 sIhat;   // recursive spatial inertias
-  Mat6x6 sSC;     // spatial shift
-  Mat6x6 sT;      // spatial triangularization
+       Vect6 sF;       // spatial forces
+       Vect6 sFhat;    // recursive spatial forces
+       Vect6 sAhat;    // recursive spatial acceleration
 
-  Vect6 sF;       // spatial forces
-  Vect6 sFhat;    // recursive spatial forces
-  Vect6 sAhat;    // recursive spatial acceleration
+       Matrix sP;      // spatial partial velocities
+       Matrix sM;      // triangularized mass matrix diagonal elements
+       Matrix sMinv;   // inverse of sM
+       Matrix sPsMinv;
+       Matrix sIhatsP;
 
-  Matrix sP;      // spatial partial velocities
-  Matrix sM;      // triangularized mass matrix diagonal elements
-  Matrix sMinv;   // inverse of sM
-  Matrix sPsMinv;
-  Matrix sIhatsP;
-
-  // states and state derivatives
-  ColMatrix* q;
-  ColMatrix* u;
-  ColMatrix* qdot;
-  ColMatrix* udot;
-  ColMatrix* qdotdot;
-
-  ColMatrix* r;
-  ColMatrix* acc;
-  ColMatrix* ang;
+       // states and state derivatives
+       ColMatrix* q;
+       ColMatrix* u;
+       ColMatrix* qdot;
+       ColMatrix* udot;
+       ColMatrix* qdotdot;
+	  
+       ColMatrix* r;       
+       ColMatrix* acc;
+       ColMatrix* ang;
 
   // friend classes
   friend class OnSolver;
+  
 
-public:
-  OnBody();
-  ~OnBody();
-  int RecursiveSetup(InertialFrame* basebody);
-  int RecursiveSetup(int ID, OnBody* parentbody, Joint* sys_joint);
-  void RecursiveKinematics();
-  void RecursiveTriangularization();
-  void RecursiveForwardSubstitution();
-  Mat3x3 GetN_C_K();
-  Vect3 LocalCart();
-  int GetBodyID();
-  void CalculateAcceleration();
-  void Setup();
-  void SetupInertialFrame();
-  void LocalKinematics();
-  void LocalTriangularization(Vect3& Torque, Vect3& Force);
-  void LocalForwardSubstitution();
+public: 
+       OnBody();
+       ~OnBody();
+       int RecursiveSetup(InertialFrame* basebody);
+       int RecursiveSetup(int ID, OnBody* parentbody, Joint* sys_joint);
+       void RecursiveKinematics();
+       void RecursiveTriangularization();
+       void RecursiveForwardSubstitution();
+       Mat3x3 GetN_C_K();
+       Vect3 LocalCart();
+       int GetBodyID();
+       void CalculateAcceleration();       
+       void Setup();
+       void SetupInertialFrame();
+       void LocalKinematics();       
+		 void LocalTriangularization(Vect3& Torque, Vect3& Force);
+       void LocalForwardSubstitution();
 };
-}
+
 #endif
diff --git a/lib/poems/onfunctions.cpp b/lib/poems/onfunctions.cpp
index cfc0c60936..582ab8cf8b 100644
--- a/lib/poems/onfunctions.cpp
+++ b/lib/poems/onfunctions.cpp
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: onfunction.cpp                                          *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,25 +11,18 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
-
+ 
 
 #include "onfunctions.h"
-
-#include "mat3x3.h"
-#include "mat6x6.h"
-#include "vect3.h"
-#include "vect6.h"
-#include "virtualmatrix.h"
-
+#include "matrixfun.h"
+#include <iostream>
 using namespace std;
-using namespace POEMS;
-
 
 // friend of Vect3 & Vect6
-void POEMS::OnPopulateSVect(Vect3& angular, Vect3& linear, Vect6& sV){
+void OnPopulateSVect(Vect3& angular, Vect3& linear, Vect6& sV){
   sV.elements[0] = angular.elements[0];
   sV.elements[1] = angular.elements[1];
   sV.elements[2] = angular.elements[2];
@@ -39,38 +32,38 @@ void POEMS::OnPopulateSVect(Vect3& angular, Vect3& linear, Vect6& sV){
 }
 
 // friend of Vect3, Mat3x3, & Mat6x6
-void POEMS::OnPopulateSC(Vect3& gamma, Mat3x3& C, Mat6x6& SC){
+void OnPopulateSC(Vect3& gamma, Mat3x3& C, Mat6x6& SC){
   // the block diagonals
-
+  
   // the gamma cross with transform
   Mat3x3 temp; Mat3x3 temp2;
   SC.Zeros();
-  temp.Zeros();
+  temp.Zeros();  
   temp2.Zeros();
-  //FastTMult(C,gamma,temp);
+  //FastTMult(C,gamma,temp);     
   temp(1,2)= -gamma(3); temp(1,3)= gamma(2); temp(2,1)= gamma(3);
-  temp(2,3)= -gamma(1); temp(3,1)= -gamma(2); temp(3,2)= gamma(1);
+  temp(2,3)= -gamma(1); temp(3,1)= -gamma(2); temp(3,2)= gamma(1);  
   FastMult(temp,C,temp2);
-
+  
   SC(1,4)=temp2(1,1);   SC(2,4)=temp2(2,1);   SC(3,4)=temp2(3,1);
   SC(1,5)=temp2(1,2);   SC(2,5)=temp2(2,2);   SC(3,5)=temp2(3,2);
   SC(1,6)=temp2(1,3);   SC(2,6)=temp2(2,3);   SC(3,6)=temp2(3,3);
-
+  
   SC(1,1)=C(1,1);   SC(2,1)=C(2,1);   SC(3,1)=C(3,1);
   SC(1,2)=C(1,2);   SC(2,2)=C(2,2);   SC(3,2)=C(3,2);
   SC(1,3)=C(1,3);   SC(2,3)=C(2,3);   SC(3,3)=C(3,3);
 
   SC(4,4)=C(1,1);   SC(5,4)=C(2,1);   SC(6,4)=C(3,1);
   SC(4,5)=C(1,2);   SC(5,5)=C(2,2);   SC(6,5)=C(3,2);
-  SC(4,6)=C(1,3);   SC(5,6)=C(2,3);   SC(6,6)=C(3,3);
-
+  SC(4,6)=C(1,3);   SC(5,6)=C(2,3);   SC(6,6)=C(3,3);  
+  
   }
 
 // friend of Mat3x3 & Mat6x6
-void POEMS::OnPopulateSI(Mat3x3& inertia, double mass, Mat6x6& sI){
-
-        sI(4,4)=mass; sI(5,5)=mass; sI(6,6)=mass;
-        sI(1,1)=inertia(1,1); sI(1,2)=inertia(1,2); sI(1,3)=inertia(1,3);
-        sI(2,1)=inertia(2,1); sI(2,2)=inertia(2,2); sI(2,3)=inertia(2,3);
-        sI(3,1)=inertia(3,1); sI(3,2)=inertia(3,2); sI(3,3)=inertia(3,3);
+void OnPopulateSI(Mat3x3& inertia, double mass, Mat6x6& sI){
+  
+	sI(4,4)=mass; sI(5,5)=mass; sI(6,6)=mass;
+	sI(1,1)=inertia(1,1); sI(1,2)=inertia(1,2); sI(1,3)=inertia(1,3);
+	sI(2,1)=inertia(2,1); sI(2,2)=inertia(2,2); sI(2,3)=inertia(2,3);
+	sI(3,1)=inertia(3,1); sI(3,2)=inertia(3,2); sI(3,3)=inertia(3,3);	
 }
diff --git a/lib/poems/onfunctions.h b/lib/poems/onfunctions.h
index bb07425b85..8a69694095 100644
--- a/lib/poems/onfunctions.h
+++ b/lib/poems/onfunctions.h
@@ -18,11 +18,7 @@
 #ifndef ONFUNCTIONS_H
 #define ONFUNCTIONS_H
 
-namespace POEMS {
-class Mat3x3;
-class Mat6x6;
-class Vect3;
-class Vect6;
+#include "matrices.h"
 
 void OnPopulateSVect(Vect3& angular, Vect3& linear, Vect6& sV);
 void OnPopulateSC(Vect3& gamma, Mat3x3& C, Mat6x6& SC);
@@ -31,5 +27,5 @@ void OnPopulateSI(Mat3x3& inertia, double mass, Mat6x6& sI);
 
 void Create_Map(int MM);
 int ICELL(int IX,int IY,int IZ, int MM);
-}
+
 #endif
diff --git a/lib/poems/onsolver.cpp b/lib/poems/onsolver.cpp
index 609ef32613..ad04d7e9e3 100644
--- a/lib/poems/onsolver.cpp
+++ b/lib/poems/onsolver.cpp
@@ -16,25 +16,15 @@
  *_________________________________________________________________________*/
 
 
-#include <cstdlib>
-#include <iostream>
-
 #include "onsolver.h"
 #include "system.h"
 #include "onbody.h"
 #include "body.h"
-#include "colmatmap.h"
-#include "colmatrix.h"
-#include "defines.h"
-#include "inertialframe.h"
-#include "matrix.h"
-#include "poemslist.h"
-#include "vect3.h"
-#include "virtualmatrix.h"
+#include "matrixfun.h"
+#include <fstream>
+
 
 using namespace std;
-using namespace POEMS;
-
 
 OnSolver::OnSolver(){
   numbodies = 0;
diff --git a/lib/poems/onsolver.h b/lib/poems/onsolver.h
index 1e850b8fc1..f32b5880a9 100644
--- a/lib/poems/onsolver.h
+++ b/lib/poems/onsolver.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: onsolver.h                                              *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -21,32 +21,31 @@
 
 #include "solver.h"
 #include "onbody.h"
+#include <fstream>
 
-namespace POEMS {
-class ColMatrix;
-class Matrix;
 
+  
 class OnSolver : public Solver {
-  OnBody inertialframe;
-  int numbodies;
-  OnBody** bodyarray;
-  ColMatrix** q;
-  ColMatrix** qdot;
-                 ColMatrix** qdotdot;
-  ColMatrix** u;
-  ColMatrix** udot;
-
-
-
-  void DeleteModel();
-  int CreateTopologyArray(int i, OnBody* body);
-  void CreateStateMatrixMaps();
-            void GetType();
-public:
-  OnSolver();
-  ~OnSolver();
-  void CreateModel();
-  void Solve(double time, Matrix& FF);
+       OnBody inertialframe;   
+       int numbodies;
+       OnBody** bodyarray;  
+       ColMatrix** q;		 
+       ColMatrix** qdot;
+		 ColMatrix** qdotdot;
+       ColMatrix** u;
+       ColMatrix** udot;
+       
+       
+       
+       void DeleteModel();
+       int CreateTopologyArray(int i, OnBody* body);
+       void CreateStateMatrixMaps();
+	    void GetType();
+public: 
+       OnSolver();
+       ~OnSolver();
+       void CreateModel();
+       void Solve(double time, Matrix& FF);       
 };
-}
+
 #endif
diff --git a/lib/poems/particle.cpp b/lib/poems/particle.cpp
index 37ec790666..3496bc1906 100644
--- a/lib/poems/particle.cpp
+++ b/lib/poems/particle.cpp
@@ -17,8 +17,7 @@
 
 
 #include "particle.h"
-
-using namespace POEMS;
+#include "fixedpoint.h"
 
 Particle::Particle(){
 }
diff --git a/lib/poems/particle.h b/lib/poems/particle.h
index 8a7a521451..20aa4831ea 100644
--- a/lib/poems/particle.h
+++ b/lib/poems/particle.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: particle.h                                              *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -19,18 +19,16 @@
 #ifndef PARTICLE_H
 #define PARTICLE_H
 
-#include <iostream>
-
 #include "body.h"
 
-namespace POEMS {
+
 class Particle : public Body  {
-public:
+public: 
   Particle();
   ~Particle();
   BodyType GetType();
   bool ReadInBodyData(std::istream& in);
   void WriteOutBodyData(std::ostream& out);
 };
-}
+
 #endif
diff --git a/lib/poems/poemslist.h b/lib/poems/poemslist.h
index bd0c1456b4..9882af013a 100644
--- a/lib/poems/poemslist.h
+++ b/lib/poems/poemslist.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: poemslist.h                                             *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -21,7 +21,8 @@
 #include <iostream>
 #include <cstdlib>
 
-namespace POEMS {
+using namespace std;
+
 template<class T> class ListElement{
 public:
   ListElement<T>* prev;
@@ -50,7 +51,7 @@ public:
   S* operator()(int id);
   void Append(List<S> * listToAppend);
   void DeleteValues();
-  void RemoveElementAndDeleteValue(ListElement<S>* ele);
+  void RemoveElementAndDeleteValue(ListElement<S>* ele);  
   void PrintList();
 };
 
@@ -89,9 +90,9 @@ template<class S> List<S>::~List(){
 
 template<class S> void List<S>::Append(List<S> * listToAppend)
 {
-   tail->next = listToAppend->head;
-   listToAppend->head->prev = tail;
-   tail = listToAppend->tail;
+	tail->next = listToAppend->head;
+	listToAppend->head->prev = tail;
+	tail = listToAppend->tail;
 }
 
 template<class S> int List<S>::GetNumElements(){
@@ -103,17 +104,17 @@ template<class S> ListElement<S>* List<S>::GetHeadElement(){
 }
 
 template<class S> ListElement<S>* List<S>::GetTailElement(){
-   return tail;
+	return tail;
 }
 
 
 template<class S> void List<S>::Remove(ListElement<S>* ele){
   if(!ele){
-    std::cerr << "ERROR: ListElement to be removed not defined" << std::endl;
+    cerr << "ERROR: ListElement to be removed not defined" << endl;
     exit(0);
   }
   if(!numelements){
-    std::cerr << "ERROR: List is empty" << std::endl;
+    cerr << "ERROR: List is empty" << endl;
     exit(0);
   }
 
@@ -134,7 +135,7 @@ template<class S> void List<S>::Remove(ListElement<S>* ele){
 
 template<class S> ListElement<S>* List<S>::Append(S* v){
   if(!v){
-    std::cerr << "ERROR: cannot add null Body to list" << std::endl;
+    cerr << "ERROR: cannot add null Body to list" << endl;
     exit(0);
   }
 
@@ -144,22 +145,22 @@ template<class S> ListElement<S>* List<S>::Append(S* v){
   if(numelements==1)
     head = tail = ele;
   else{
-     /*
+	  /*
     tail->next = ele;
     ele->prev = tail;
-    tail = ele;*/
-
-     ele->prev = tail;
-     tail = ele;
-     ele->prev->next = ele;
-
-  }
+	 tail = ele;*/
+	  
+	  ele->prev = tail;
+	  tail = ele;	  
+	  ele->prev->next = ele;	  
+	  
+  }    
   return ele;
 }
 
 template<class S> ListElement<S>* List<S>::Prepend(S* v){
   if(!v){
-    std::cerr << "ERROR: cannot add null Body to list" << std::endl;
+    cerr << "ERROR: cannot add null Body to list" << endl;
     exit(0);
   }
 
@@ -169,9 +170,9 @@ template<class S> ListElement<S>* List<S>::Prepend(S* v){
   if(numelements==1)
     head = tail = ele;
   else{
-     ele->next = head;
-     head = ele;
-     ele->next->prev = ele;
+	  ele->next = head;
+	  head = ele;
+	  ele->next->prev = ele;
   }
   return ele;
 }
@@ -189,15 +190,15 @@ template<class S> S** List<S>::CreateArray(){
 
 template<class S> S* List<S>::operator()(int id){
   if(id >= numelements){
-    std::cerr << "ERROR: subscript out of bounds" << std::endl;
+    cerr << "ERROR: subscript out of bounds" << endl;
     exit(0);
   }
-
+  
   ListElement<S>* ele = head;
   for(int i=0;i<id;i++){
     ele = ele->next;
   }
-
+  
   return ele->value;
 }
 
@@ -213,15 +214,16 @@ template<class S> void List<S>::RemoveElementAndDeleteValue(ListElement<S>* ele)
 }
 
 template<class S> void List<S>::PrintList(){
-   std::cout << "Printing List " << std::endl;
-   ListElement<S>* ele = head;
-   std::cout << *(ele->value) << " ";
-   ele = ele->next;
-   for(int k =2; k<numelements; k++){
-     std::cout << *(ele->value) << " ";
-     ele = ele->next;
-   }
-   std::cout << *(ele->value) << std::endl;
-}
+	cout<<"Printing List "<<endl;
+	ListElement<S>* ele = head;
+	cout<<*(ele->value)<<" ";
+	ele = ele->next;
+	for(int k =2; k<numelements; k++){
+		cout<<*(ele->value)<<" ";	
+		ele = ele->next;
+	}
+	cout<<*(ele->value)<<endl;
 }
+
+
 #endif
diff --git a/lib/poems/poemsnodelib.h b/lib/poems/poemsnodelib.h
index d323b701b0..06cf4530d2 100644
--- a/lib/poems/poemsnodelib.h
+++ b/lib/poems/poemsnodelib.h
@@ -20,7 +20,9 @@
 
 #include <iostream>
 
-namespace POEMS {
+using namespace std;
+
+
 TreeNode *GetTreeNode(int item,TreeNode *lptr = NULL,TreeNode *rptr =NULL); 
 
 void FreeTreeNode(TreeNode *p);
@@ -79,7 +81,7 @@ TreeNode *GetTreeNode(int item,TreeNode *lptr,TreeNode *rptr)
 	// if insufficient memory, terminatewith an error message
 	if (p == NULL)
 	{
-                std::cerr << "Memory allocation failure!\n";
+		cerr << "Memory allocation failure!\n";
 		exit(1);
 	}
 
@@ -138,7 +140,7 @@ void IndentBlanks(int num)
 //	const int indentblock = 6;
 
 	for(int i = 0; i < num; i++)
-		std::cout << " ";
+		cout << " ";
 }
 
 void PrintTree (TreeNode *t, int level)
@@ -151,11 +153,10 @@ void PrintTree (TreeNode *t, int level)
 		PrintTree(t->Right(),level + 1);
 		// indent to current level; output node data
 		IndentBlanks(indentUnit*level);
-		std::cout << t->GetData() << std::endl;
+		cout << t->GetData() << endl;
 		// print left branch of tree t
 		PrintTree(t->Left(),level + 1);
 	}
 }
-}
 #endif
 
diff --git a/lib/poems/poemsobject.cpp b/lib/poems/poemsobject.cpp
index dfdd95953e..7c3f1ca872 100644
--- a/lib/poems/poemsobject.cpp
+++ b/lib/poems/poemsobject.cpp
@@ -19,8 +19,6 @@
 #include "poemsobject.h"
 #include <cstring>
 
-using namespace POEMS;
-
 POEMSObject::POEMSObject(){
   name = 0;
   ChangeName((const char*)"unnamed");
diff --git a/lib/poems/poemsobject.h b/lib/poems/poemsobject.h
index 173d9da7ab..63b2915638 100644
--- a/lib/poems/poemsobject.h
+++ b/lib/poems/poemsobject.h
@@ -19,7 +19,7 @@
 #ifndef POEMSOBJECT_H
 #define POEMSOBJECT_H
 
-namespace POEMS {
+
 class POEMSObject {
   char* name;
   int ID;
@@ -31,5 +31,5 @@ public:
   int GetID();
   void SetID(int id);
 };
-}
+
 #endif
diff --git a/lib/poems/poemstree.h b/lib/poems/poemstree.h
index d49a0d0a88..8f8e80ab66 100644
--- a/lib/poems/poemstree.h
+++ b/lib/poems/poemstree.h
@@ -21,7 +21,7 @@
 #include "poemstreenode.h"
 #include "poemsnodelib.h"
 
-namespace POEMS {
+
 // constants to indicate the balance factor of a node
 const int leftheavy = -1;
 const int balanced = 0;
@@ -609,5 +609,5 @@ void Tree::ClearList(void)
 	delete current;
 	size = 0;
 }
-}
+
 #endif
diff --git a/lib/poems/poemstreenode.cpp b/lib/poems/poemstreenode.cpp
index ca4307f69f..051e13d6e0 100644
--- a/lib/poems/poemstreenode.cpp
+++ b/lib/poems/poemstreenode.cpp
@@ -17,8 +17,6 @@
 
 #include "poemstreenode.h"
 
-using namespace POEMS;
-
 // constructor; initialize the data and pointer fields
 // The pointer value NULL assigns a empty subtree
 TreeNode::TreeNode (const int & item, TreeNode *lptr,TreeNode *rptr,
diff --git a/lib/poems/poemstreenode.h b/lib/poems/poemstreenode.h
index 69f3caf958..b8f46031a5 100644
--- a/lib/poems/poemstreenode.h
+++ b/lib/poems/poemstreenode.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: poemstreenode.h                                         *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,37 +11,42 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
 #ifndef TREENODE_H
 #define TREENODE_H
 
-namespace POEMS {
+//#define NULL 0
+
+
+//Tree depends on TreeNode
+class Tree;
+
 // declares a tree node object for a binary tree
 class TreeNode{
 
 private:
 // points to the left and right children of the node
-        TreeNode *left;
-        TreeNode *right;
+	TreeNode *left;
+	TreeNode *right;
 
-        int balanceFactor;
-        int data;
-        void * aux_data;
-public:
-        // make Tree a friend because it needs access to left and right pointer fields of a node
-        friend class Tree;
-        TreeNode * Left();
-        TreeNode * Right();
-        int GetData();
-        void * GetAuxData() {return aux_data;};
-        void SetAuxData(void * AuxData) {aux_data = AuxData;};
-        int GetBalanceFactor();
-        TreeNode(const int &item, TreeNode *lptr, TreeNode *rptr, int balfac = 0);
-        //friend class DCASolver;
+	int balanceFactor;
+	int data;
+	void * aux_data;
+public:	
+	// make Tree a friend because it needs access to left and right pointer fields of a node
+	friend class Tree;
+	TreeNode * Left();
+	TreeNode * Right();
+	int GetData();
+	void * GetAuxData() {return aux_data;};
+	void SetAuxData(void * AuxData) {aux_data = AuxData;};
+	int GetBalanceFactor();
+	TreeNode(const int &item, TreeNode *lptr, TreeNode *rptr, int balfac = 0);
+	//friend class DCASolver;
 };
-}
+
 #endif
 
diff --git a/lib/poems/point.cpp b/lib/poems/point.cpp
index f648b58d3d..4383844736 100644
--- a/lib/poems/point.cpp
+++ b/lib/poems/point.cpp
@@ -16,11 +16,7 @@
  *_________________________________________________________________________*/
 
 
-#include "fixedpoint.h"
-#include "point.h"
-#include "vect3.h"
-
-using namespace POEMS;
+#include "points.h"
 
 Point::Point(){
   position.Zeros();
@@ -37,7 +33,7 @@ void Point::WriteOut(std::ostream& out){
   WriteOutPointData(out);
 }
 
-Point* POEMS::NewPoint(int type){
+Point* NewPoint(int type){
   switch( PointType(type) )
   {
     case FIXEDPOINT :  // A Fixed Point
diff --git a/lib/poems/point.h b/lib/poems/point.h
index c08e92db0d..746a527cd7 100644
--- a/lib/poems/point.h
+++ b/lib/poems/point.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: point.h                                                  *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -22,21 +22,21 @@
 #include "poemsobject.h"
 #include "vect3.h"
 
-namespace POEMS {
+
 // emumerated type
 enum PointType {
   FIXEDPOINT = 0
 };
 
 class Point : public POEMSObject {
-public:
+public: 
   Vect3 position;
 
-  Point();
-  bool ReadIn(std::istream& in);
+  Point();   
+  bool ReadIn(std::istream& in);  
   void WriteOut(std::ostream& out);
-
-  virtual ~Point();
+  
+  virtual ~Point();  
   virtual PointType GetType() = 0;
   virtual Vect3 GetPoint() = 0;
   virtual bool ReadInPointData(std::istream& in) = 0;
@@ -45,5 +45,5 @@ public:
 
 // global point functions
 Point* NewPoint(int type);
-}
+
 #endif
diff --git a/lib/poems/prismaticjoint.cpp b/lib/poems/prismaticjoint.cpp
index 3e649f0d22..7c01667a86 100644
--- a/lib/poems/prismaticjoint.cpp
+++ b/lib/poems/prismaticjoint.cpp
@@ -16,16 +16,10 @@
  *_________________________________________________________________________*/
 
 #include "prismaticjoint.h"
-
 #include "point.h"
 #include "matrixfun.h"
 #include "body.h"
 #include "fastmatrixops.h"
-#include "colmatrix.h"
-#include "mat3x3.h"
-#include "virtualmatrix.h"
-
-using namespace POEMS;
 
 PrismaticJoint::PrismaticJoint(){
   q.Dim(1);
diff --git a/lib/poems/prismaticjoint.h b/lib/poems/prismaticjoint.h
index df3ab3195c..17cf050a78 100644
--- a/lib/poems/prismaticjoint.h
+++ b/lib/poems/prismaticjoint.h
@@ -18,13 +18,12 @@
 #ifndef PRISMATICJOINT_H
 #define PRISMATICJOINT_H
 
-#include <iostream>
-
 #include "joint.h"
 #include "vect3.h"
-#include "matrix.h"
+#include "mat3x3.h"
+
+
 
-namespace POEMS {
 class PrismaticJoint : public Joint  {
   Vect3 axis_pk; // unit vector in body1 basis
   Vect3 axis_k;  // unit vector in body2 basis
@@ -44,5 +43,5 @@ public:
   void ForwardKinematics();
   void BackwardKinematics();
 };
-}
+
 #endif
diff --git a/lib/poems/revolutejoint.cpp b/lib/poems/revolutejoint.cpp
index 6b11acbf0f..ec5b1bec02 100644
--- a/lib/poems/revolutejoint.cpp
+++ b/lib/poems/revolutejoint.cpp
@@ -16,16 +16,10 @@
  *_________________________________________________________________________*/
 
 #include "revolutejoint.h"
-
 #include "point.h"
 #include "matrixfun.h"
 #include "body.h"
 #include "fastmatrixops.h"
-#include "colmatrix.h"
-#include "mat3x3.h"
-#include "virtualmatrix.h"
-
-using namespace POEMS;
 
 RevoluteJoint::RevoluteJoint(){
   DimQandU(1);
diff --git a/lib/poems/revolutejoint.h b/lib/poems/revolutejoint.h
index 10a38114df..478d48dbb9 100644
--- a/lib/poems/revolutejoint.h
+++ b/lib/poems/revolutejoint.h
@@ -18,13 +18,11 @@
 #ifndef REVOLUTEJOINT_H
 #define REVOLUTEJOINT_H
 
-#include <iostream>
 #include "joint.h"
 #include "vect3.h"
-#include "matrix.h"
+#include "mat3x3.h"
+
 
-namespace POEMS {
-class VirtualMatrix;
 
 class RevoluteJoint : public Joint  {
   Vect3 axis_pk; // unit vector in body1 basis
@@ -45,5 +43,5 @@ public:
   void ForwardKinematics();
   void BackwardKinematics();
 };
-}
+
 #endif
diff --git a/lib/poems/rigidbody.cpp b/lib/poems/rigidbody.cpp
index a7d4f9f19f..3ac424f9e9 100644
--- a/lib/poems/rigidbody.cpp
+++ b/lib/poems/rigidbody.cpp
@@ -16,12 +16,9 @@
  *_________________________________________________________________________*/
 
 #include "rigidbody.h"
-#include "mat3x3.h"
-#include "virtualmatrix.h"
+#include "fixedpoint.h"
 
 using namespace std;
-using namespace POEMS;
-
 
 RigidBody::RigidBody(){
 }
diff --git a/lib/poems/rigidbody.h b/lib/poems/rigidbody.h
index d4be92ebcf..0bb2a3ece2 100644
--- a/lib/poems/rigidbody.h
+++ b/lib/poems/rigidbody.h
@@ -18,11 +18,8 @@
 #ifndef RIGIDBODY_H
 #define RIGIDBODY_H
 
-#include <iostream>
-
 #include "body.h"
 
-namespace POEMS {
 class RigidBody : public Body  {
 public: 
   RigidBody();
@@ -31,5 +28,5 @@ public:
   bool ReadInBodyData(std::istream& in);
   void WriteOutBodyData(std::ostream& out);
 };
-}
+
 #endif
diff --git a/lib/poems/rowmatrix.cpp b/lib/poems/rowmatrix.cpp
index eac8fbef5d..feb185070e 100644
--- a/lib/poems/rowmatrix.cpp
+++ b/lib/poems/rowmatrix.cpp
@@ -16,13 +16,11 @@
  *_________________________________________________________________________*/
 
 #include "rowmatrix.h"
-
+#include "colmatrix.h"
 #include <iostream>
 #include <cstdlib>
 
 using namespace std;
-using namespace POEMS;
-
 
 RowMatrix::RowMatrix(){
   numcols = 0;
diff --git a/lib/poems/rowmatrix.h b/lib/poems/rowmatrix.h
index 8e8d7b5f99..b04113e8ed 100644
--- a/lib/poems/rowmatrix.h
+++ b/lib/poems/rowmatrix.h
@@ -19,12 +19,8 @@
 #ifndef ROWMATRIX_H
 #define ROWMATRIX_H
 
-#include <iostream>
-
 #include "virtualrowmatrix.h"
-#include "virtualmatrix.h"
 
-namespace POEMS {
 class RowMatrix : public VirtualRowMatrix  {
   double* elements;
 public:
@@ -53,5 +49,5 @@ public:
   RowMatrix& operator=(const VirtualMatrix& A); // overloaded =
   RowMatrix& operator*=(double b);
 };
-}
+
 #endif
diff --git a/lib/poems/solver.cpp b/lib/poems/solver.cpp
index 04afb27945..67f5b607e3 100644
--- a/lib/poems/solver.cpp
+++ b/lib/poems/solver.cpp
@@ -15,12 +15,9 @@
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
-#include <cstddef>
 #include "solver.h"
 #include "system.h"
-#include "onsolver.h"
-
-using namespace POEMS;
+#include "matrices.h"
 
 Solver::Solver(){
 
diff --git a/lib/poems/solver.h b/lib/poems/solver.h
index 489e6d41f1..45564dd1ef 100644
--- a/lib/poems/solver.h
+++ b/lib/poems/solver.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: solver.h                                                *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,29 +11,28 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:       anderk5@rpi.edu                                     *
  *_________________________________________________________________________*/
 
 #ifndef SOLVER_H
 #define SOLVER_H
-
+#include <fstream>
 #include "colmatmap.h"
+#include "matrices.h"
 #include "defines.h"
 
-namespace POEMS {
 class System;
-class Matrix;
 
 class Solver{
 protected:
   System* system;
 
-
+  
   double time;
   ColMatMap state;
   ColMatMap statedot;
-  ColMatMap statedoubledot;
+  ColMatMap statedoubledot;  
 
   SolverType type;
 
@@ -48,13 +47,13 @@ public:
 
   virtual void DeleteModel() = 0;
   virtual void CreateModel() = 0;
-  virtual void Solve(double time, Matrix& FF) = 0;
-
-
-
+  virtual void Solve(double time, Matrix& FF) = 0;  
+  
+    
+    
   ColMatMap* GetState();
   ColMatMap* GetStateDerivative();
   ColMatMap* GetStateDerivativeDerivative();
 };
-}
+
 #endif
diff --git a/lib/poems/sphericaljoint.cpp b/lib/poems/sphericaljoint.cpp
index 996bb5a887..fb5330db17 100644
--- a/lib/poems/sphericaljoint.cpp
+++ b/lib/poems/sphericaljoint.cpp
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: sphericaljoint.cpp                                      *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,27 +11,21 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
-
+ 
 
 #include "sphericaljoint.h"
-
-#include <iostream>
-
 #include "point.h"
 #include "matrixfun.h"
 #include "body.h"
 #include "fastmatrixops.h"
+#include "norm.h"
 #include "eulerparameters.h"
-#include "colmatrix.h"
-#include "mat3x3.h"
-#include "vect3.h"
-#include "virtualmatrix.h"
+#include "matrices.h"
+#include <iomanip>
 
-using namespace std;
-using namespace POEMS;
 
 SphericalJoint::SphericalJoint(){
   DimQandU(4,3);
@@ -50,24 +44,24 @@ bool SphericalJoint::ReadInJointData(std::istream& in){
 void SphericalJoint::WriteOutJointData(std::ostream& out){
 }
 
-Matrix SphericalJoint::GetForward_sP(){
+Matrix SphericalJoint::GetForward_sP(){  
   Mat3x3 sPa,sPl;
   Matrix sP(6,3);
-  sPa.Identity();
+  sPa.Identity();    
   sPl.Zeros();
-  Vect3 temp = -(point2->position);
-
+  Vect3 temp = -(point2->position);  
+  
   sPl(1,2) = temp(3);
   sPl(1,3) = -temp(2);
-
+  
   sPl(2,1) = -temp(3);
   sPl(2,3) = temp(1);
-
-  sPl(3,1) = temp(2);
+  
+  sPl(3,1) = temp(2);  
   sPl(3,2) = -temp(1);
-
-  sP=Stack(sPa,sPl);
-  return sP;
+         
+  sP=Stack(sPa,sPl);  
+  return sP;    
 }
 
 void SphericalJoint::UpdateForward_sP( Matrix& sP){
@@ -81,15 +75,15 @@ Matrix SphericalJoint::GetBackward_sP(){
 	cout<<" -----------"<<endl;	
   Mat3x3 sPa,sPl;
   Matrix sP;
-  sPa.Identity();
-  sPl.Zeros();
-  sPl(3,2)=(point2->position(1));
-  sPl(2,3)=-(point2->position(1));
+  sPa.Identity();    
+  sPl.Zeros();          
+  sPl(3,2)=(point2->position(1));  
+  sPl(2,3)=-(point2->position(1));   
   sP=Stack(sPa,sPl);
-  return sP;
+  return sP;    
 }
 
-void SphericalJoint::UpdateBackward_sP( Matrix& sP){
+void SphericalJoint::UpdateBackward_sP( Matrix& sP){  
   // sP is constant, do nothing.
 }
 
@@ -98,106 +92,106 @@ void SphericalJoint::ComputeLocalTransform(){
 	// Obtain the transformation matrix from euler parameters
 	EP_Transformation(q, ko_C_k);
 	FastMult(pk_C_ko,ko_C_k,pk_C_k);
-	}
+	}  
 
 
 void SphericalJoint::ForwardKinematics(){
   Vect3 result1,result2,result3,result4,result5;
   Vect3 pk_w_k;
-
+  
   //cout<<"Check in spherical "<<q<<" "<<qdot<<endl;
   EP_Normalize(q);
 
 
   // orientations
-  ComputeForwardTransforms();
-
+  ComputeForwardTransforms();    
 
+  
   //----------------------------------//
-  // COMPUTE POSITION VECTOR R12 aka GAMMA
-
-  FastNegMult(pk_C_k,point2->position,result1); // parents basis
-  FastAdd(result1,point1->position,r12);
-
-  // compute position vector r21
-  FastNegMult(k_C_pk,r12,r21);
-
-
+  // COMPUTE POSITION VECTOR R12 aka GAMMA    
+  
+  FastNegMult(pk_C_k,point2->position,result1); // parents basis      
+  FastAdd(result1,point1->position,r12);      
+  
+  // compute position vector r21 
+  FastNegMult(k_C_pk,r12,r21); 
 
+  
+  
   //----------------------------------//
-  // COMPUTE GLOBAL LOCATION
-  FastMult(body1->n_C_k,(body1->GetPoint(2))->position,result1);
-  FastAdd(result1,body1->r,result1);
-  FastNegMult(body2->n_C_k,(body2->GetPoint(1))->position,result2);
-  FastAdd(result1,result2,body2->r);
-
-  qdot_to_u(q, u, qdot);
-
-
-  //-----------------------------------
-  // angular velocities
+  // COMPUTE GLOBAL LOCATION  
+  FastMult(body1->n_C_k,(body1->GetPoint(2))->position,result1);    
+  FastAdd(result1,body1->r,result1);  
+  FastNegMult(body2->n_C_k,(body2->GetPoint(1))->position,result2);  
+  FastAdd(result1,result2,body2->r);  
+  
+  qdot_to_u(q, u, qdot);  
+  
 
+  //-----------------------------------  
+  // angular velocities  
+  
   FastAssign(u,pk_w_k);
-  FastTMult(pk_C_k,body1->omega_k,result1);
+  FastTMult(pk_C_k,body1->omega_k,result1);        
   FastAdd(result1,pk_w_k,body2->omega_k);
-  FastMult(body2->n_C_k,body2->omega_k,body2->omega);
+  FastMult(body2->n_C_k,body2->omega_k,body2->omega); 
 
-
-
-  //-----------------------------------
-
-  // compute velocities
-  FastCross(body1->omega_k,(body1->GetPoint(2))->position,result1);
+  
+  
+  //-----------------------------------  
+  
+  // compute velocities  
+  FastCross(body1->omega_k,(body1->GetPoint(2))->position,result1);  
   FastAdd(body1->v_k,result1,result2);
-  FastTMult(pk_C_k,result2,result1); // In body basis
-
-  FastCross((body2->GetPoint(1))->position,body2->omega_k,result2);
-  FastAdd(result1,result2,body2->v_k);    // In body basis
-  FastMult(body2->n_C_k,body2->v_k,body2->v);
-
-
+  FastTMult(pk_C_k,result2,result1); // In body basis  
+  
+  FastCross((body2->GetPoint(1))->position,body2->omega_k,result2);                 
+  FastAdd(result1,result2,body2->v_k);    // In body basis     
+  FastMult(body2->n_C_k,body2->v_k,body2->v); 
+  
+  
   //------------------------------------------
-  //Compute the KE
+  //Compute the KE   
   Matrix tempke;
-  tempke = T(body2->v)*(body2->v);
+  tempke = T(body2->v)*(body2->v);    
   double ke = 0.0;
-  ke = body2->mass*tempke(1,1);
+  ke = body2->mass*tempke(1,1);  
   FastMult(body2->inertia,body2->omega_k,result1);
-  tempke= T(body2->omega_k)*result1;
+  tempke= T(body2->omega_k)*result1;  
   ke = 0.5*ke + 0.5*tempke(1,1);
   body2->KE=ke;
 
-  //-----------------------------------
-  // compute state explicit angular acceleration  // Has to be in body basis
-  FastTMult(pk_C_k,body1->alpha_t,result2);
+  //-----------------------------------  
+  // compute state explicit angular acceleration  // Has to be in body basis    
+  FastTMult(pk_C_k,body1->alpha_t,result2);  
   FastCross(body2->omega_k,pk_w_k,result1);
-  FastAdd(result1,result2,body2->alpha_t);
-
-  //-----------------------------------
-  // compute state explicit acceleration
-  // NEED TO DO THIS COMPLETELY IN BODY BASIS
-
+  FastAdd(result1,result2,body2->alpha_t); 
+   
+  //-----------------------------------  
+  // compute state explicit acceleration   
+  // NEED TO DO THIS COMPLETELY IN BODY BASIS 
+  
   FastCross(body1->omega_k,(body1->GetPoint(2))->position,result1);
-  FastCross(body1->omega_k,result1,result2);
-  FastTMult(pk_C_k,result2,result1);
-
-  //FastCross(body2->omega_k,-(body2->GetPoint(1))->position,result3);
-  FastCross((body2->GetPoint(1))->position,body2->omega_k,result3);
-  FastCross(body2->omega_k,result3,result2);
-  FastAdd(result1,result2,result3); //wxwxr in body basis
-
-  FastCross(body1->alpha_t,(body1->GetPoint(2))->position,result4);
-  FastTMult(pk_C_k,result4,result5);
+  FastCross(body1->omega_k,result1,result2); 
+  FastTMult(pk_C_k,result2,result1); 
+  
+  //FastCross(body2->omega_k,-(body2->GetPoint(1))->position,result3);  
+  FastCross((body2->GetPoint(1))->position,body2->omega_k,result3);  
+  FastCross(body2->omega_k,result3,result2);    
+  FastAdd(result1,result2,result3); //wxwxr in body basis  
+  
+  FastCross(body1->alpha_t,(body1->GetPoint(2))->position,result4); 
+  FastTMult(pk_C_k,result4,result5);  
   FastAssign(result5,result4);
-
-  FastCross((body2->GetPoint(1))->position,body2->alpha_t,result2);
-  FastAdd(result2,result4,result1); //alphaxr in body basis
-
+  
+  FastCross((body2->GetPoint(1))->position,body2->alpha_t,result2);   
+  FastAdd(result2,result4,result1); //alphaxr in body basis  
+  
   FastTMult(pk_C_k,body1->a_t,result2);
-  FastTripleSum(result3,result1,result2,body2->a_t);     // in body basis
-
-
-  //-----------------------------------
+  FastTripleSum(result3,result1,result2,body2->a_t);     // in body basis  
+  
+  
+  //-----------------------------------    
 }
 
 // NOTE: NOT USING BACKWARDKINEMATICS AT PRESENT
@@ -208,13 +202,13 @@ void SphericalJoint::BackwardKinematics(){
 
   // orientations
   ComputeBackwardTransforms();
-
+  
 
   // compute position vector r21
   //r21 = point2->position - k_C_pk * point1->position;
   FastMult(k_C_pk,point1->position,result1);
   FastSubt(point2->position,result1,r21);
-
+  
 
   // compute position vector r21
   FastNegMult(pk_C_k,r21,r12);
@@ -233,7 +227,7 @@ void SphericalJoint::BackwardKinematics(){
   EP_Derivatives(q,u,qdot);
 
   // angular velocities
-
+ 
   FastMult(body2->n_C_k,u,result2);
   FastAdd(body2->omega,result2,body1->omega);
   FastAssign(u,k_w_pk);
@@ -253,7 +247,7 @@ void SphericalJoint::BackwardKinematics(){
   FastCross(body1->omega_k,k_w_pk,result1);
   FastMult(pk_C_k,body2->alpha_t,result2);
   FastAdd(result1,result2,body1->alpha_t);
-
+  
   // compute state explicit acceleration
   FastCross(body2->alpha_t,point2->position,result1);
   FastCross(body2->omega_k,point2->position,result2);
@@ -266,5 +260,5 @@ void SphericalJoint::BackwardKinematics(){
   FastCross(body1->omega_k,result2,result3);
 
   FastTripleSum(result5,result1,result3,body1->a_t);
-
+  
 }
diff --git a/lib/poems/sphericaljoint.h b/lib/poems/sphericaljoint.h
index db048e5544..ef29f8e38e 100644
--- a/lib/poems/sphericaljoint.h
+++ b/lib/poems/sphericaljoint.h
@@ -18,11 +18,12 @@
 #ifndef SPHERICALJOINT_H
 #define SPHERICALJOINT_H
 
-#include <iostream>
 #include "joint.h"
-#include "matrix.h"
+#include "vect3.h"
+#include "mat3x3.h"
+
+
 
-namespace POEMS {
 class SphericalJoint : public Joint  {
   Matrix const_sP;
 public:
@@ -39,5 +40,5 @@ public:
   void ForwardKinematics();
   void BackwardKinematics();
 };
-}
+
 #endif
diff --git a/lib/poems/system.cpp b/lib/poems/system.cpp
index 8515588424..369213f7d0 100644
--- a/lib/poems/system.cpp
+++ b/lib/poems/system.cpp
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: system.cpp                                              *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,37 +11,19 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
 
 #include "system.h"
-
-#include <cstddef>
-#include <iostream>
-
 #include "body.h"
 #include "joint.h"
-#include "colmatrix.h"
-#include "eulerparameters.h"
-#include "fixedpoint.h"
-#include "freebodyjoint.h"
-#include "inertialframe.h"
-#include "mat3x3.h"
-#include "matrix.h"
-#include "matrixfun.h"
-#include "rigidbody.h"
-#include "sphericaljoint.h"
-#include "vect3.h"
-#include "virtualmatrix.h"
+#include <cmath>
 
-namespace POEMS { class Point; }
-using namespace std;
-using namespace POEMS;
 
 System::System(){
-        mappings = NULL;
+	mappings = NULL;
 }
 
 System::~System(){
@@ -60,7 +42,7 @@ int System::GetNumBodies(){
 
 int * System::GetMappings()
 {
-        return mappings;
+	return mappings;
 }
 
 void System::AddBody(Body* body){
@@ -79,16 +61,16 @@ double System::GetTime(){
   return time;
 }
 
-void System::ComputeForces(){
-        // NOT DOING ANYTHING AT THIS TIME
-  }
-
+void System::ComputeForces(){	
+	// NOT DOING ANYTHING AT THIS TIME
+  }  
+  
 bool System::ReadIn(istream& in){
   int numbodies;
   Body* body;
   int bodytype;
   char bodyname[256];
-  int index;
+  int index;  
 
   // get number of bodies
   in >> numbodies;
@@ -166,12 +148,12 @@ bool System::ReadIn(istream& in){
       delete [] bodyarray;
       return false;
     }
-
+    
     joint->SetBodies(bodyarray[body1], bodyarray[body2]);
 
     bodyarray[body1]->AddJoint(joint);
     bodyarray[body2]->AddJoint(joint);
-
+    
     in >> point1 >> point2;
 
     joint->SetPoints(bodyarray[body1]->GetPoint(point1),bodyarray[body2]->GetPoint(point2));
@@ -204,7 +186,7 @@ void System::WriteOut(ostream& out){
 
     // set the body ID for later identification
     body->SetID(i);
-
+    
     // write out the data
     body->WriteOut(out);
 
@@ -212,7 +194,7 @@ void System::WriteOut(ostream& out){
   }
 
   // number of joints
-  out << joints.GetNumElements() << endl;
+  out << joints.GetNumElements() << endl;  
 
   // joints loop
   i = 0;
@@ -227,7 +209,7 @@ void System::WriteOut(ostream& out){
 
     // write out the data
     joint->WriteOut(out);
-
+    
     i++; j_ele = j_ele->next;
   }
 }
@@ -253,68 +235,68 @@ void System::ClearJointIDs(){
 
 void System::Create_DegenerateSystem(int& nfree, int*freelist, double *&masstotal, double **&inertia, double **&xcm, double **&vcm, double **&omega, double **&ex_space, double **&ey_space, double **&ez_space){
 
- //-------------------------------------------------------------------------//
-  // Declaring Temporary Entities
-  //-------------------------------------------------------------------------//
+ //-------------------------------------------------------------------------//    
+  // Declaring Temporary Entities 
+  //-------------------------------------------------------------------------//   
      Body* body = NULL;
      Body* prev;
      Body* Inertial;
      Point* origin;
      Joint* joint;
-     Point* point_CM;
-     Point* point_p;
-     Point* point_k;
+     Point* point_CM; 
+     Point* point_p;  
+     Point* point_k;  
      Point* point_ch = NULL;
-     Vect3 r1,r2,r3,v1,v2,v3;
+     Vect3 r1,r2,r3,v1,v2,v3; 
      Mat3x3 IM, N, PKCK,PKCN ;
      ColMatrix qo, uo, q, qdot,w;
-
-         mappings = new int[nfree];
-         for(int i = 0; i < nfree; i++)
-         {
-                 mappings[i] = freelist[i];
-         }
+     
+	 mappings = new int[nfree];
+	 for(int i = 0; i < nfree; i++)
+	 {
+		 mappings[i] = freelist[i];		 
+	 }
      qo.Dim(4);
      uo.Dim(3);
      q.Dim(4);
-     qdot.Dim(4);
+     qdot.Dim(4);     
      PKCN.Identity();
      PKCK.Identity();
      w.Dim(3);
-
-//-------------------------------------------------------------------------//
-  // Setting up Inertial Frame, gravity and Origin
+	
+//-------------------------------------------------------------------------//    
+  // Setting up Inertial Frame, gravity and Origin  
   //-------------------------------------------------------------------------//
-     Inertial= new InertialFrame;
+     Inertial= new InertialFrame;  
      AddBody(Inertial);
-
-     Vect3 temp1;
-     temp1.Zeros();
-     ((InertialFrame*) Inertial)->SetGravity(temp1);
+     
+     Vect3 temp1;  
+     temp1.Zeros();  
+     ((InertialFrame*) Inertial)->SetGravity(temp1);    
      origin= new FixedPoint(temp1);
-     Inertial->AddPoint(origin);
-//-------------------------------------------------------------------------//
-        double ** xh1 = new double*[nfree];
-        double ** xh2 = new double*[nfree];
-
-        for (int i=0; i<nfree; i++){
-                xh1[i] = new double[3];
-                xh2[i] = new double[3];
-        }
-        for (int i=0; i<nfree; i++){
-                for (int j=0; j<3; j++){
-                        xh1[i][j] = xcm[mappings[i]-1][j];
-                }
-        }
-
+     Inertial->AddPoint(origin);    
 //-------------------------------------------------------------------------//
+	double ** xh1 = new double*[nfree];
+	double ** xh2 = new double*[nfree];
+	
+	for (int i=0; i<nfree; i++){		
+ 		xh1[i] = new double[3];
+		xh2[i] = new double[3];
+	}	
+	for (int i=0; i<nfree; i++){		
+		for (int j=0; j<3; j++){
+			xh1[i][j] = xcm[mappings[i]-1][j];
+		}
+	}
+	
+//-------------------------------------------------------------------------//    
 // Begin looping over each body for recursive kinematics
 //-------------------------------------------------------------------------//
     for(int i=0;i<nfree;i++){
-            prev=Inertial;
-            point_p=origin;
-
-     body = new RigidBody;
+	    prev=Inertial;
+	    point_p=origin;               
+      
+     body = new RigidBody;   
      body->mass=masstotal[mappings[i]-1];
      IM(1,1)=inertia[mappings[i]-1][0];
      IM(2,2)=inertia[mappings[i]-1][1];
@@ -325,49 +307,49 @@ void System::Create_DegenerateSystem(int& nfree, int*freelist, double *&masstota
      IM(2,1)=IM(1,2);
      IM(3,1)=IM(1,3);
      IM(3,2)=IM(2,3);
-     body->inertia = IM;
-
-//-------------------------------------------------------//
-
-
-            for (int k=0;k<3;k++){
-          r1(k+1)=xh1[i][k]-xcm[mappings[i]-1][k];
-                         r3(k+1) = xcm[mappings[i]-1][k];
-                         r3(k+1)=xh2[i][k]-xcm[mappings[i]-1][k];
-            }
-
-     r2.Zeros();
-
-     for (int k=1;k<=3;k++){
-          N(k,1)=ex_space[mappings[i]-1][k-1];
-          N(k,2)=ey_space[mappings[i]-1][k-1];
-          N(k,3)=ez_space[mappings[i]-1][k-1];
-         }
+     body->inertia = IM;   
 
+//-------------------------------------------------------//                  
+    
+    
+	    for (int k=0;k<3;k++){ 
+          r1(k+1)=xh1[i][k]-xcm[mappings[i]-1][k];     
+			 r3(k+1) = xcm[mappings[i]-1][k];
+			 r3(k+1)=xh2[i][k]-xcm[mappings[i]-1][k]; 	  
+	    }
+	  
+     r2.Zeros(); 
+     
+     for (int k=1;k<=3;k++){     
+          N(k,1)=ex_space[mappings[i]-1][k-1];              
+          N(k,2)=ey_space[mappings[i]-1][k-1];              
+          N(k,3)=ez_space[mappings[i]-1][k-1];              
+         }                  
+     
      PKCK=T(N);
      PKCN=T(N);
-
-     q.Zeros();
+    
+     q.Zeros();     
      EP_FromTransformation(q,N);
-
+                    
      r1=PKCN*r1;
      r3=PKCN*r3;
-
+     
      for (int k=1;k<=3;k++){
-     w(k)=omega[mappings[i]-1][k-1];
-     }
-
+     w(k)=omega[mappings[i]-1][k-1];                                   
+     }     
+     
      Vect3 cart_r, cart_v;
      for (int k=1;k<=3;k++){
-             cart_r(k)=xcm[mappings[i]-1][k-1];
-             cart_v(k)=vcm[mappings[i]-1][k-1];
-             }
-
-             w=PKCN*w;
-             EP_Derivatives(q,w,qdot);
-
-
-//-------------------------------------------------------------------------//
+	     cart_r(k)=xcm[mappings[i]-1][k-1];	     
+	     cart_v(k)=vcm[mappings[i]-1][k-1];
+	     }
+	     	     
+	     w=PKCN*w;     
+	     EP_Derivatives(q,w,qdot);
+	     
+     
+//-------------------------------------------------------------------------//    
 // Create bodies and joints with associated properties for POEMS
 //-------------------------------------------------------------------------//
 
@@ -377,12 +359,12 @@ void System::Create_DegenerateSystem(int& nfree, int*freelist, double *&masstota
      body->AddPoint(point_CM);
      body->AddPoint(point_k);
      body->AddPoint(point_ch);
-     AddBody(body);
-
+     AddBody(body);    
+   
      Mat3x3 One;
-     One.Identity();
-          ColMatrix qq=Stack(q,cart_r);
-          ColMatrix vv=Stack(qdot,cart_v);
+     One.Identity();	
+	  ColMatrix qq=Stack(q,cart_r);
+          ColMatrix vv=Stack(qdot,cart_v);          
           joint=new FreeBodyJoint;
           AddJoint(joint);
           joint->SetBodies(prev,body);
@@ -392,225 +374,225 @@ void System::Create_DegenerateSystem(int& nfree, int*freelist, double *&masstota
           joint->SetZeroOrientation(One);
           joint->DimQandU(7,6);
           joint->SetInitialState(qq,vv);
-          joint->ForwardKinematics();
+          joint->ForwardKinematics();                             
   }
   for(int i = 0; i < nfree; i++) {
-          delete [] xh1[i];
-          delete [] xh2[i];
+	  delete [] xh1[i];
+	  delete [] xh2[i];
   }
   delete [] xh1;
-  delete [] xh2;
+  delete [] xh2;  
 }
 
 
 void System::Create_System_LAMMPS(int numbodies, double *mass,double **inertia, double ** xcm, double ** xjoint,double **vcm,double **omega,double **ex_space, double **ey_space, double **ez_space, int b, int * mapping, int count){
 
-        //-------------------------------------------------------------------------//
-  // Declaring Temporary Entities
-        //-------------------------------------------------------------------------//
+	//-------------------------------------------------------------------------//    
+  // Declaring Temporary Entities 
+	//-------------------------------------------------------------------------//   
+  	
+	Body* body = NULL;
+	Body* prev;
+	Body* Inertial;
+	Point* origin;
+	Joint* joint;
+	Point* point_CM;   
+	Point* point_p;    
+	Point* point_k;    
+	Point* point_ch = NULL;  
+	Vect3 r1,r2,r3,v1,v2,v3; 
+	Mat3x3 IM, N, PKCK,PKCN ;
+	ColMatrix qo, uo, q, qdot,w;
+	Vect3 cart_r, cart_v;
+	mappings = new int[b];
+	for(int i = 0; i < b; i++){
+		mappings[i] = mapping[i];		 
+	}	 
+	 
+     
+	qo.Dim(4);
+	uo.Dim(3);
+	q.Dim(4);
+	qdot.Dim(4);     
+	PKCN.Identity();
+	PKCK.Identity();
+	w.Dim(3);
+	
+	//-------------------------------------------------------------------------//    
+  // Setting up Inertial Frame, gravity and Origin  
+	//-------------------------------------------------------------------------//
+	Inertial= new InertialFrame;  
+	AddBody(Inertial);
+     
+	Vect3 temp1;  
+	temp1.Zeros();  
+	((InertialFrame*) Inertial)->SetGravity(temp1);    
+	origin= new FixedPoint(temp1);
+	Inertial->AddPoint(origin);    
+	//-------------------------------------------------------------------------//
 
-        Body* body = NULL;
-        Body* prev;
-        Body* Inertial;
-        Point* origin;
-        Joint* joint;
-        Point* point_CM;
-        Point* point_p;
-        Point* point_k;
-        Point* point_ch = NULL;
-        Vect3 r1,r2,r3,v1,v2,v3;
-        Mat3x3 IM, N, PKCK,PKCN ;
-        ColMatrix qo, uo, q, qdot,w;
-        Vect3 cart_r, cart_v;
-        mappings = new int[b];
-        for(int i = 0; i < b; i++){
-                mappings[i] = mapping[i];
-        }
+	double ** xh1;
+	double ** xh2;
+		  
+	xh1 = new double*[b];		  
+	xh2 = new double*[b];
+		  
+	
+	for (int i=0; i<b; i++){			
+		xh1[i] = new double[3];
+		xh2[i] = new double[3];			
+	}	
+		  
+		  
+		  
+	for (int j=0; j<3; j++){
+		xh1[0][j] = xcm[mapping[0]-1][j];
+		xh2[b-1][j] = xcm[mapping[b-1]-1][j];
+	}
+	
+	for (int i=0; i<b-1; i++){
+		for (int j=0; j<3; j++){
+			xh1[i+1][j] = xjoint[mapping[i]-count-1][j];
+		}
+	}		  
+	
+	for (int i=0; i<b-1; i++){
+		for (int j=0; j<3; j++){
+			xh2[i][j] = xjoint[mapping[i]-count-1][j];
+		}
+	}
 
-
-        qo.Dim(4);
-        uo.Dim(3);
-        q.Dim(4);
-        qdot.Dim(4);
-        PKCN.Identity();
-        PKCK.Identity();
-        w.Dim(3);
-
-        //-------------------------------------------------------------------------//
-  // Setting up Inertial Frame, gravity and Origin
-        //-------------------------------------------------------------------------//
-        Inertial= new InertialFrame;
-        AddBody(Inertial);
-
-        Vect3 temp1;
-        temp1.Zeros();
-        ((InertialFrame*) Inertial)->SetGravity(temp1);
-        origin= new FixedPoint(temp1);
-        Inertial->AddPoint(origin);
-        //-------------------------------------------------------------------------//
-
-        double ** xh1;
-        double ** xh2;
-
-        xh1 = new double*[b];
-        xh2 = new double*[b];
-
-
-        for (int i=0; i<b; i++){
-                xh1[i] = new double[3];
-                xh2[i] = new double[3];
-        }
-
-
-
-        for (int j=0; j<3; j++){
-                xh1[0][j] = xcm[mapping[0]-1][j];
-                xh2[b-1][j] = xcm[mapping[b-1]-1][j];
-        }
-
-        for (int i=0; i<b-1; i++){
-                for (int j=0; j<3; j++){
-                        xh1[i+1][j] = xjoint[mapping[i]-count-1][j];
-                }
-        }
-
-        for (int i=0; i<b-1; i++){
-                for (int j=0; j<3; j++){
-                        xh2[i][j] = xjoint[mapping[i]-count-1][j];
-                }
-        }
-
-
-        //-------------------------------------------------------------------------//
+	
+	//-------------------------------------------------------------------------//    
 // Begin looping over each body for recursive kinematics
-        //-------------------------------------------------------------------------//
-        for(int i=0;i<b;i++){
-                if (i == 0){
-                        prev=Inertial;
-                        point_p=origin;
-                }
-                else{
-                        prev = body;
-                        point_p = point_ch;
-                }
-
-
-                body = new RigidBody;
-                body->mass=mass[mapping[i]-1];
-                IM(1,1)=inertia[mapping[i]-1][0];
-                IM(2,2)=inertia[mapping[i]-1][1];
-                IM(3,3)=inertia[mapping[i]-1][2];
-                IM(1,2)=0.0;
-                IM(1,3)=0.0;
-                IM(2,3)=0.0;
-                IM(2,1)=IM(1,2);
-                IM(3,1)=IM(1,3);
-                IM(3,2)=IM(2,3);
-                body->inertia = IM;
-
-                //-------------------------------------------------------//
-
-                for (int k=0;k<3;k++){
-                        r1(k+1)=xh1[i][k]-xcm[mapping[i]-1][k];
-                        r3(k+1)=xh2[i][k]-xcm[mapping[i]-1][k];
-                }
-                r2.Zeros();
-
-                for (int k=1;k<=3;k++){
-                        N(k,1)=ex_space[mapping[i]-1][k-1];
-                        N(k,2)=ey_space[mapping[i]-1][k-1];
-                        N(k,3)=ez_space[mapping[i]-1][k-1];
-                }
-
-
-                if (i==0){
-                        PKCK=T(N);
-                        PKCN=T(N);
-
-                        q.Zeros();
-                        EP_FromTransformation(q,N);
-
-                        r1=PKCN*r1;
-                        r3=PKCN*r3;
-
-                        for (int k=1;k<=3;k++){
-                                w(k)=omega[mappings[i]-1][k-1];
-                        }
-
-                        for (int k=1;k<=3;k++){
-                                cart_r(k)=xcm[mappings[i]-1][k-1];
-                                cart_v(k)=vcm[mappings[i]-1][k-1];
-                        }
-                        w=PKCN*w;
-                        EP_Derivatives(q,w,qdot);
-
-                }
-                else{
-                        PKCK=PKCN*N;
-                        PKCN=T(N);
-
-                        q.Zeros();
-                        EP_FromTransformation(q,PKCK);
-
-                        r1=PKCN*r1;
-                        r3=PKCN*r3;
-
-                        for (int k=1;k<=3;k++){
-                                w(k)=omega[mapping[i]-1][k-1]-omega[mapping[i-1]-1][k-1];
-                        }
-
-                        w=PKCN*w;
-                        EP_Derivatives(q, w, qdot);
-                }
-
-
-                //-------------------------------------------------------------------------//
+	//-------------------------------------------------------------------------//
+	for(int i=0;i<b;i++){	    
+		if (i == 0){
+			prev=Inertial;
+			point_p=origin;
+		}    
+		else{
+			prev = body;            
+			point_p = point_ch;     
+		}   
+    
+  	  
+		body = new RigidBody;  
+		body->mass=mass[mapping[i]-1];
+		IM(1,1)=inertia[mapping[i]-1][0];
+		IM(2,2)=inertia[mapping[i]-1][1];
+		IM(3,3)=inertia[mapping[i]-1][2];
+		IM(1,2)=0.0;
+		IM(1,3)=0.0;
+		IM(2,3)=0.0;
+		IM(2,1)=IM(1,2);
+		IM(3,1)=IM(1,3);
+		IM(3,2)=IM(2,3);
+		body->inertia = IM;   
+     
+		//-------------------------------------------------------//
+             
+		for (int k=0;k<3;k++){
+			r1(k+1)=xh1[i][k]-xcm[mapping[i]-1][k]; 
+			r3(k+1)=xh2[i][k]-xcm[mapping[i]-1][k]; 
+		}
+		r2.Zeros();   
+     
+		for (int k=1;k<=3;k++){     
+			N(k,1)=ex_space[mapping[i]-1][k-1];              
+			N(k,2)=ey_space[mapping[i]-1][k-1];              
+			N(k,3)=ez_space[mapping[i]-1][k-1];              
+		}
+	 
+         
+		if (i==0){
+			PKCK=T(N);     
+			PKCN=T(N);     
+	     
+			q.Zeros();	     
+			EP_FromTransformation(q,N);
+	     
+			r1=PKCN*r1;
+			r3=PKCN*r3;
+	     
+			for (int k=1;k<=3;k++){     
+				w(k)=omega[mappings[i]-1][k-1];
+			}	     
+	     
+			for (int k=1;k<=3;k++){
+				cart_r(k)=xcm[mappings[i]-1][k-1];		     
+				cart_v(k)=vcm[mappings[i]-1][k-1];
+			}
+			w=PKCN*w;     
+			EP_Derivatives(q,w,qdot);    
+		 
+		}                 
+		else{	     
+			PKCK=PKCN*N;   
+			PKCN=T(N);     
+    
+			q.Zeros();
+			EP_FromTransformation(q,PKCK);
+               
+			r1=PKCN*r1;
+			r3=PKCN*r3;
+     
+			for (int k=1;k<=3;k++){     
+				w(k)=omega[mapping[i]-1][k-1]-omega[mapping[i-1]-1][k-1];                         
+			}
+    	
+			w=PKCN*w; 
+			EP_Derivatives(q, w, qdot);        
+		}  
+        
+	
+		//-------------------------------------------------------------------------//    
 // Create bodies and joints with associated properties for POEMS
-                //-------------------------------------------------------------------------//
-
-                point_CM = new FixedPoint(r2);
-                point_k = new FixedPoint(r1);
-                point_ch = new FixedPoint(r3);
-                body->AddPoint(point_CM);
-                body->AddPoint(point_k);
-                body->AddPoint(point_ch);
-                AddBody(body);
-
-                Mat3x3 One;
-                One.Identity();
-                if (i==0){
-                        ColMatrix qq=Stack(q,cart_r);
-                        ColMatrix vv=Stack(qdot,cart_v);
-                        joint=new FreeBodyJoint;
-                        AddJoint(joint);
-                        joint->SetBodies(prev,body);
-                        body->AddJoint(joint);
-                        prev->AddJoint(joint);
-                        joint->SetPoints(point_p,point_k);
-                        joint->SetZeroOrientation(One);
-                        joint->DimQandU(7,6);
-                        joint->SetInitialState(qq,vv);
-                        joint->ForwardKinematics();
-                }
-                else{
-                        joint= new SphericalJoint;
-                        AddJoint(joint);
-                        joint->SetBodies(prev,body);
-                        body->AddJoint(joint);
-                        prev->AddJoint(joint);
-                        joint->SetPoints(point_p,point_k);
-                        joint->SetZeroOrientation(One);
-                        joint->DimQandU(4,3);
-                        joint->SetInitialState(q,qdot);
-                        joint->ForwardKinematics();
-                }
-        }
-        for(int i = 0; i < b; i++)
-        {
-                delete [] xh1[i];
-                delete [] xh2[i];
-        }
-        delete [] xh1;
-        delete [] xh2;
+		//-------------------------------------------------------------------------//
 
+		point_CM = new FixedPoint(r2);
+		point_k = new FixedPoint(r1);
+		point_ch = new FixedPoint(r3);
+		body->AddPoint(point_CM);
+		body->AddPoint(point_k);
+		body->AddPoint(point_ch);
+		AddBody(body);    
+   
+		Mat3x3 One;
+		One.Identity();	
+		if (i==0){	  
+			ColMatrix qq=Stack(q,cart_r);
+			ColMatrix vv=Stack(qdot,cart_v);          
+			joint=new FreeBodyJoint;
+			AddJoint(joint);
+			joint->SetBodies(prev,body);
+			body->AddJoint(joint);
+			prev->AddJoint(joint);
+			joint->SetPoints(point_p,point_k);
+			joint->SetZeroOrientation(One);
+			joint->DimQandU(7,6);
+			joint->SetInitialState(qq,vv);  	  
+			joint->ForwardKinematics();  
+		}    
+		else{	     
+			joint= new SphericalJoint;
+			AddJoint(joint);
+			joint->SetBodies(prev,body);
+			body->AddJoint(joint);
+			prev->AddJoint(joint);
+			joint->SetPoints(point_p,point_k);          
+			joint->SetZeroOrientation(One);
+			joint->DimQandU(4,3);
+			joint->SetInitialState(q,qdot);
+			joint->ForwardKinematics();  
+		}
+	}
+	for(int i = 0; i < b; i++)
+	{
+		delete [] xh1[i];
+		delete [] xh2[i];
+	}
+	delete [] xh1;
+	delete [] xh2;
+  
 }
diff --git a/lib/poems/system.h b/lib/poems/system.h
index 2402e5852f..1b59395de7 100644
--- a/lib/poems/system.h
+++ b/lib/poems/system.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: system.h                                                *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,18 +11,40 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
-
+ 
 #ifndef SYSTEM_H
 #define SYSTEM_H
 
-#include <iostream>
-#include "poemslist.h"
 
-namespace POEMS {
+#include <iostream>
+#include <fstream>
+#include <string>
+#include <cstdio>   
+#include <iomanip>  
+
+#include "poemslist.h"
+#include "matrices.h"
+#include "workspace.h"
+#include "matrixfun.h"
+#include "onsolver.h"
+#include "system.h"
+#include "inertialframe.h"
+#include "rigidbody.h"
+#include "revolutejoint.h"
+#include "fixedpoint.h"
+#include "freebodyjoint.h"
+#include "sphericaljoint.h"
+#include "body23joint.h"
+#include "mixedjoint.h"
+#include "eulerparameters.h"
+#include "matrices.h"
+#include "norm.h"
+
+
      class Body;
      class Joint;
 
@@ -34,37 +56,37 @@ namespace POEMS {
        double time;
        List<Body> bodies;
        List<Joint> joints;
-
+  
        System();
        ~System();
        void Delete();
-
+       
        int GetNumBodies();
-
+       
 	   int * GetMappings();
 
        void AddBody(Body* body);
-
+       
        void AddJoint(Joint* joint);
-
+       
        void SetTime(double t);
-
+       
        double GetTime();
-
+       
        void ComputeForces();
-
+       
        bool ReadIn(std::istream& in);
-
+       
        void WriteOut(std::ostream& out);
-
+       
        void ClearBodyIDs();
-
-       void ClearJointIDs();
+       
+       void ClearJointIDs();              
 
        void Create_System_LAMMPS(int numbodies, double *mass,double **inertia, double ** xcm, double ** xjoint,double **vh1,double **omega,double **ex_space, double **ey_space, double **ez_space, int b, int * mapping, int count);
-
+       
        void Create_DegenerateSystem(int& nfree, int*freelist, double *&masstotal, double **&inertia, double **&xcm, double **&vcm, double **&omega, double **&ex_space, double **&ey_space, double **&ez_space);
 
 };
-}
+
 #endif
diff --git a/lib/poems/vect3.cpp b/lib/poems/vect3.cpp
index 66c2f902d5..03c5d7bc00 100644
--- a/lib/poems/vect3.cpp
+++ b/lib/poems/vect3.cpp
@@ -16,13 +16,9 @@
  *_________________________________________________________________________*/
 
 #include "vect3.h"
-
 #include <cstdlib>
-#include <iostream>
 
 using namespace std;
-using namespace POEMS;
-
 
 Vect3::Vect3(){
   numrows = 3; numcols = 1;
@@ -145,13 +141,6 @@ Vect3& Vect3::operator+=(const Vect3& A){
   return *this;
 }
 
-Vect3& Vect3::operator-(){
-  elements[0] = -elements[0];
-  elements[1] = -elements[1];
-  elements[2] = -elements[2];
-  return *this;
-}
-
 Vect3& Vect3::operator-=(const Vect3& A){
   elements[0] -= A.elements[0];
   elements[1] -= A.elements[1];
diff --git a/lib/poems/vect3.h b/lib/poems/vect3.h
index 6b0efc371a..ababe18e51 100644
--- a/lib/poems/vect3.h
+++ b/lib/poems/vect3.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: vect3.h                                              *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,19 +11,15 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
 #ifndef VECT3_H
 #define VECT3_H
 
-#include <iostream>
-
 #include "virtualcolmatrix.h"
-#include "virtualmatrix.h"
 
-namespace POEMS {
 class Matrix;
 class Mat3x3;
 class Mat6x6;
@@ -56,7 +52,6 @@ public:
   Vect3& operator*=(double b);
   Vect3& operator+=(const Vect3& A);
   Vect3& operator-=(const Vect3& A);
-  Vect3& operator-();
 
   friend Matrix T(const Vect3& A);  // a wasteful transpose
   friend Mat3x3 CrossMat(Vect3& a);  // a wasteful cross matrix implementation
@@ -83,6 +78,7 @@ public:
   friend void FastMult(Mat3x3& A, ColMatrix& B, Vect3& C);
   friend void FastAssign(ColMatrix&A, Vect3& C);
   friend void FastMult(Mat3x3& A, Vect3& B, ColMatrix& C);
+  
 };
-}
+
 #endif
diff --git a/lib/poems/vect4.cpp b/lib/poems/vect4.cpp
index 8e903d57bd..3b5afddc50 100644
--- a/lib/poems/vect4.cpp
+++ b/lib/poems/vect4.cpp
@@ -16,13 +16,9 @@
  *_________________________________________________________________________*/
 
 #include "vect4.h"
-
 #include <cstdlib>
-#include <iostream>
 
 using namespace std;
-using namespace POEMS;
-
 
 Vect4::Vect4(){
   numrows = 4; numcols = 1;
diff --git a/lib/poems/vect4.h b/lib/poems/vect4.h
index 754706f10a..695f5e158a 100644
--- a/lib/poems/vect4.h
+++ b/lib/poems/vect4.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: vect4.h                                                 *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,19 +11,16 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
 #ifndef VECT4_H
 #define VECT4_H
 
-#include <iostream>
-
 #include "virtualcolmatrix.h"
-#include "virtualmatrix.h"
 
-namespace POEMS {
+
 class Matrix;
 class Mat4x4;
 
@@ -42,7 +39,7 @@ public:
   void BasicSet_1int(int i, double value);
   void BasicIncrement_1int(int i, double value);
 
-
+  
   void Const(double value);
   MatrixType GetType() const;
   std::ostream& WriteData(std::ostream& c) const;
@@ -70,5 +67,5 @@ public:
   friend void FastAdd(Vect4& A, Vect4& B, Vect4& C);
   friend void FastSubt(Vect4& A, Vect4& B, Vect4& C);
 };
-}
+
 #endif
diff --git a/lib/poems/vect6.cpp b/lib/poems/vect6.cpp
index 5aabe520e1..eb65d24f16 100644
--- a/lib/poems/vect6.cpp
+++ b/lib/poems/vect6.cpp
@@ -16,13 +16,9 @@
  *_________________________________________________________________________*/
 
 #include "vect6.h"
-
 #include <cstdlib>
-#include <iostream>
 
 using namespace std;
-using namespace POEMS;
-
 
 Vect6::Vect6(){
   numrows = 6; numcols = 1;
diff --git a/lib/poems/vect6.h b/lib/poems/vect6.h
index 5def4c6b1b..c346c852ef 100644
--- a/lib/poems/vect6.h
+++ b/lib/poems/vect6.h
@@ -18,12 +18,8 @@
 #ifndef VECT6_H
 #define VECT6_H
 
-#include <iostream>
-
 #include "virtualcolmatrix.h"
-#include "virtualmatrix.h"
 
-namespace POEMS {
 class Matrix;
 class Mat6x6;
 class ColMatrix;
@@ -70,5 +66,5 @@ public:
 
   friend void OnPopulateSVect(Vect3& angular, Vect3& linear, Vect6& sV);
 };
-}
+
 #endif
diff --git a/lib/poems/virtualcolmatrix.cpp b/lib/poems/virtualcolmatrix.cpp
index fa430b81f7..3a6c6e22cd 100644
--- a/lib/poems/virtualcolmatrix.cpp
+++ b/lib/poems/virtualcolmatrix.cpp
@@ -20,8 +20,6 @@
 #include <cstdlib>
 
 using namespace std;
-using namespace POEMS;
-
 
 VirtualColMatrix::VirtualColMatrix(){
   numcols = 1;
diff --git a/lib/poems/virtualcolmatrix.h b/lib/poems/virtualcolmatrix.h
index 040fce051e..1548794ca0 100644
--- a/lib/poems/virtualcolmatrix.h
+++ b/lib/poems/virtualcolmatrix.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: virtualcolmatrix.h                                      *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -21,25 +21,25 @@
 
 #include "virtualmatrix.h"
 
-namespace POEMS {
-class VirtualColMatrix : public VirtualMatrix  {
-public:
-        VirtualColMatrix();
-        ~VirtualColMatrix();
-        double& operator_2int (int i, int j); // array access
-        double Get_2int (int i, int j) const;
-        void Set_2int (int i, int j, double value);
-        double BasicGet_2int(int i, int j) const;
-        void BasicSet_2int(int i, int j, double value);
-        void BasicIncrement_2int(int i, int j, double value);
 
-        virtual double& operator_1int (int i) = 0; // array access
-        virtual double Get_1int(int i) const = 0;
-        virtual void Set_1int(int i, double value) = 0;
-        virtual double BasicGet_1int(int i) const = 0;
-        virtual void BasicSet_1int(int i, double value) = 0;
-        virtual void BasicIncrement_1int(int i, double value) = 0;
+class VirtualColMatrix : public VirtualMatrix  {
+public: 
+	VirtualColMatrix();
+	~VirtualColMatrix();
+	double& operator_2int (int i, int j); // array access
+	double Get_2int (int i, int j) const;
+	void Set_2int (int i, int j, double value);
+	double BasicGet_2int(int i, int j) const;
+	void BasicSet_2int(int i, int j, double value);
+	void BasicIncrement_2int(int i, int j, double value);
+
+	virtual double& operator_1int (int i) = 0; // array access
+	virtual double Get_1int(int i) const = 0;
+	virtual void Set_1int(int i, double value) = 0;
+	virtual double BasicGet_1int(int i) const = 0;
+	virtual void BasicSet_1int(int i, double value) = 0;
+	virtual void BasicIncrement_1int(int i, double value) = 0;
 
 };
-}
+
 #endif
diff --git a/lib/poems/virtualmatrix.cpp b/lib/poems/virtualmatrix.cpp
index bfffeb3d74..19d5946961 100644
--- a/lib/poems/virtualmatrix.cpp
+++ b/lib/poems/virtualmatrix.cpp
@@ -21,8 +21,6 @@
 #include <cstdlib>
 
 using namespace std;
-using namespace POEMS;
-
 
 VirtualMatrix::VirtualMatrix(){
   numrows = numcols = 0;
@@ -142,14 +140,14 @@ istream& VirtualMatrix::ReadData(istream& c){
 // operators and functions
 //
 
-ostream& POEMS::operator<< (ostream& c, const VirtualMatrix& A){  //output
+ostream& operator<< (ostream& c, const VirtualMatrix& A){  //output
   c << A.GetType() << ' ';
   A.WriteData(c);
   c << endl;
   return c;
 }
 
-istream& POEMS::operator>> (istream& c, VirtualMatrix& A){  //input
+istream& operator>> (istream& c, VirtualMatrix& A){  //input
   VirtualMatrix* vm;
   int matrixtype;
   c >> matrixtype;
diff --git a/lib/poems/virtualmatrix.h b/lib/poems/virtualmatrix.h
index 706b943d66..a27c7de047 100644
--- a/lib/poems/virtualmatrix.h
+++ b/lib/poems/virtualmatrix.h
@@ -20,7 +20,6 @@
 #define VIRTUALMATRIX_H
 #include <iostream>
 
-namespace POEMS {
 enum MatrixType {
 	MATRIX = 0,
 	COLMATRIX = 1,
@@ -84,5 +83,5 @@ protected:
 // overloaded operators
 std::ostream& operator<< (std::ostream& c, const VirtualMatrix& A); // output
 std::istream& operator>> (std::istream& c, VirtualMatrix& A); // input
-}
+
 #endif
diff --git a/lib/poems/virtualrowmatrix.cpp b/lib/poems/virtualrowmatrix.cpp
index 740c747407..1a12cfbfd9 100644
--- a/lib/poems/virtualrowmatrix.cpp
+++ b/lib/poems/virtualrowmatrix.cpp
@@ -21,8 +21,6 @@
 #include <cstdlib>
 
 using namespace std;
-using namespace POEMS;
-
 
 VirtualRowMatrix::VirtualRowMatrix(){
   numrows = 1;
diff --git a/lib/poems/virtualrowmatrix.h b/lib/poems/virtualrowmatrix.h
index 0a3c877f64..68b39f137d 100644
--- a/lib/poems/virtualrowmatrix.h
+++ b/lib/poems/virtualrowmatrix.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: virtualrowmatrix.h                                      *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -21,9 +21,8 @@
 
 #include "virtualmatrix.h"
 
-namespace POEMS {
 class VirtualRowMatrix : public VirtualMatrix  {
-public:
+public: 
   VirtualRowMatrix();
   ~VirtualRowMatrix();
   double& operator_2int (int i, int j); // array access
@@ -32,7 +31,7 @@ public:
   double BasicGet_2int(int i, int j) const;
   void BasicSet_2int(int i, int j, double value);
   void BasicIncrement_2int(int i, int j, double value);
-
+  
   virtual double& operator_1int (int i) = 0; // array access
   virtual double Get_1int(int i) const = 0;
   virtual void Set_1int(int i, double value) = 0;
@@ -40,5 +39,5 @@ public:
   virtual void BasicSet_1int(int i, double value) = 0;
   virtual void BasicIncrement_1int(int i, double value) = 0;
 };
-}
+
 #endif
diff --git a/lib/poems/workspace.cpp b/lib/poems/workspace.cpp
index 03f18a7895..2b3257b0dd 100644
--- a/lib/poems/workspace.cpp
+++ b/lib/poems/workspace.cpp
@@ -15,31 +15,18 @@
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
-#include <iostream>
-#include <fstream>   // IWYU pragma: keep
-#include <cstddef>
 
 #include "workspace.h"
 #include "system.h"
 #include "solver.h"
 #include "SystemProcessor.h"
-#include "POEMSChain.h"
-#include "body.h"
-#include "colmatmap.h"
-#include "colmatrix.h"
-#include "defines.h"
-#include "joint.h"
-#include "mat3x3.h"
-#include "matrix.h"
-#include "matrixfun.h"
-#include "poemslist.h"
-#include "vect3.h"
-#include "virtualmatrix.h"
+#include <iostream>
+#include <fstream>
+#include <iomanip>
+#include <cmath>
 
 
 using namespace std;
-using namespace POEMS;
-
 
 void Workspace::allocateNewSystem() {
   currentIndex++;
diff --git a/lib/poems/workspace.h b/lib/poems/workspace.h
index 2510b2fc3a..5faaf904dc 100644
--- a/lib/poems/workspace.h
+++ b/lib/poems/workspace.h
@@ -3,7 +3,7 @@
  *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
  *      DESCRIPTION: SEE READ-ME                                           *
  *      FILE NAME: workspace.h                                             *
- *      AUTHORS: See Author List                                           *
+ *      AUTHORS: See Author List                                           * 
  *      GRANTS: See Grants List                                            *
  *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
  *      LICENSE: Please see License Agreement                              *
@@ -11,7 +11,7 @@
  *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
  *                     Computational Dynamics Lab                          *
  *                     Rensselaer Polytechnic Institute                    *
- *                     110 8th St. Troy NY 12180                           *
+ *                     110 8th St. Troy NY 12180                           * 
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
@@ -19,62 +19,70 @@
 #ifndef WORKSPACE_H
 #define WORKSPACE_H
 
-namespace POEMS {
+#include "matrices.h"
+#include <iostream>
+#include <fstream>
+#include <string>
+#include <cstdio>   
+#include <iomanip>  
+#include <vector>
+
+
 class System;
 class Solver;
 
 struct SysData{
-        System * system;
-        int solver;
-        int integrator;
+	System * system;
+	int solver;
+	int integrator;
 };
 
 class Workspace {
-        SysData * system; // the multibody systems data
-        int currentIndex;
-        int maxAlloc;
-
+	SysData * system; // the multibody systems data
+	int currentIndex;
+	int maxAlloc;
+	
 public:
      Workspace();
      ~Workspace();
-
+     
      double Thalf;
      double Tfull;
      double ConFac;
      double KE_val;
-          int FirstTime;
-
+	  int FirstTime;
+     
      bool LoadFile(char* filename);
-
+     
      bool SaveFile(char* filename, int index = -1);
 
      System* GetSystem(int index = -1);
+     
+     void AddSolver(Solver* s, int index = -1);        
+    
 
-     void AddSolver(Solver* s, int index = -1);
-
-
-     void LobattoOne(double **&xcm, double **&vcm,double **&omega,double **&torque, double **&fcm, double **&ex_space, double **&ey_space, double **&ez_space);
-
-     void LobattoTwo(double **&vcm,double **&omega,double **&torque, double **&fcm);
-
-
+     void LobattoOne(double **&xcm, double **&vcm,double **&omega,double **&torque, double **&fcm, double **&ex_space, double **&ey_space, double **&ez_space);	
+     
+     void LobattoTwo(double **&vcm,double **&omega,double **&torque, double **&fcm);	 
+     
+ 
      bool MakeSystem(int& nbody, double *&masstotal, double **&inertia, double **&xcm, double **&vcm, double **&omega, double **&ex_space, double **&ey_space, double **&ez_space, int &njoint, int **&jointbody, double **&xjoint, int& nfree, int*freelist, double dthalf, double dtv, double tempcon, double KE);
-
-
-          bool SaveSystem(int& nbody, double *&masstotal, double **&inertia, double **&xcm, double **&xjoint, double **&vcm, double **&omega, double **&ex_space, double **&ey_space, double **&ez_space, double **&acm, double **&alpha, double **&torque, double **&fcm, int **&jointbody, int &njoint);
-
-         bool MakeDegenerateSystem(int& nfree, int*freelist, double *&masstotal, double **&inertia, double **&xcm, double **&vcm, double **&omega, double **&ex_space, double **&ey_space, double **&ez_space);
+     																																							
+	  
+	  bool SaveSystem(int& nbody, double *&masstotal, double **&inertia, double **&xcm, double **&xjoint, double **&vcm, double **&omega, double **&ex_space, double **&ey_space, double **&ez_space, double **&acm, double **&alpha, double **&torque, double **&fcm, int **&jointbody, int &njoint);
+	  																		
+	 bool MakeDegenerateSystem(int& nfree, int*freelist, double *&masstotal, double **&inertia, double **&xcm, double **&vcm, double **&omega, double **&ex_space, double **&ey_space, double **&ez_space);
      int getNumberOfSystems();
-
+     
      void SetLammpsValues(double dtv, double dthalf, double tempcon);
      void SetKE(int temp, double SysKE);
-
-          void RKStep(double **&xcm, double **&vcm,double **&omega,double **&torque, double **&fcm, double **&ex_space, double **&ey_space, double **&ez_space);
-
-          void WriteFile(char* filename);
+	  
+	  void RKStep(double **&xcm, double **&vcm,double **&omega,double **&torque, double **&fcm, double **&ex_space, double **&ey_space, double **&ez_space);	
+	  
+	  void WriteFile(char* filename);
 
 private:
-        void allocateNewSystem(); //helper function to handle vector resizing and such for the array of system pointers
+	void allocateNewSystem(); //helper function to handle vector resizing and such for the array of system pointers
 };
-}
+
 #endif
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index 21c12f700b..c8646f5b14 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -263,7 +263,7 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) :
 
   // create POEMS instance
 
-  poems = new POEMS::Workspace;
+  poems = new Workspace;
 
   // compute per body forces and torques inside final_integrate() by default
 
diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h
index 87f9557ac0..7b2c77a1bd 100644
--- a/src/POEMS/fix_poems.h
+++ b/src/POEMS/fix_poems.h
@@ -22,7 +22,6 @@ FixStyle(poems,FixPOEMS)
 
 #include "fix.h"
 
-namespace POEMS { class Workspace; }
 namespace LAMMPS_NS {
 
 class FixPOEMS : public Fix  {
@@ -95,7 +94,7 @@ class FixPOEMS : public Fix  {
 
   // POEMS object
 
-  POEMS::Workspace *poems;
+  class Workspace *poems;
 
   // internal class functions
 

From b6b802d0b11d75f1dd5cd58f76f3392fcb8a04c2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 22 Jul 2019 14:36:09 -0400
Subject: [PATCH 519/760] correct forward declaration of POEMS workspace class

---
 src/POEMS/fix_poems.h | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h
index 7b2c77a1bd..6892c51d7e 100644
--- a/src/POEMS/fix_poems.h
+++ b/src/POEMS/fix_poems.h
@@ -22,6 +22,8 @@ FixStyle(poems,FixPOEMS)
 
 #include "fix.h"
 
+class Workspace;
+
 namespace LAMMPS_NS {
 
 class FixPOEMS : public Fix  {
@@ -94,7 +96,7 @@ class FixPOEMS : public Fix  {
 
   // POEMS object
 
-  class Workspace *poems;
+  Workspace *poems;
 
   // internal class functions
 

From dd4368dd1b471134629486e590a6624a66265c8f Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Tue, 23 Jul 2019 13:40:13 -0500
Subject: [PATCH 520/760] Fix bug in pair_kim.cpp for partialParticleVirial
 computation

---
 src/KIM/pair_kim.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 6251ebb6c7..50eef1de2b 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -826,7 +826,7 @@ void PairKIM::set_argument_pointers()
   } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
                                         KIM_SUPPORT_STATUS_notSupported)) {
     kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
-      pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, &(vatom[0][0]));
+      pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial, &(vatom[0][0]));
   }
 
   if (kimerror) error->all(FLERR,"Unable to set KIM argument pointers");

From be86db9dd9cde416f0136b282c830e9bf231c59a Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Tue, 23 Jul 2019 21:06:02 -0500
Subject: [PATCH 521/760] Update /lib/kim stuff

---
 lib/kim/Install.py | 11 ++++-------
 lib/kim/README     | 22 ++++++++++------------
 2 files changed, 14 insertions(+), 19 deletions(-)

diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index c3588241c4..de22950639 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -18,7 +18,7 @@ parser = ArgumentParser(prog='Install.py',
 # settings
 
 thisdir = fullpath('.')
-version = "kim-api-2.0.2"
+version = "kim-api-2.1.1"
 
 # help message
 
@@ -39,11 +39,8 @@ make lib-kim args="-b -a EAM_ErcolessiAdams_1994_Al__MO_324507536345_002" # Ditt
 make lib-kim args="-b -a everything"   # install KIM API lib with all models
 make lib-kim args="-n -a EAM_Dynamo_Ackland_2003_W__MO_141627196590_005"    # only add one model or model driver
 
-See the list of KIM model drivers here:
-https://openkim.org/browse/model-drivers/alphabetical
-
 See the list of all KIM models here:
-https://openkim.org/browse/models/by-model-drivers
+https://openkim.org/browse/models
 """
 
 pgroup = parser.add_mutually_exclusive_group()
@@ -132,7 +129,7 @@ if buildflag:
 
   # build kim-api
   print("Building kim-api ...")
-  cmd = 'cd "%s/%s/build" && make' % (thisdir, version)
+  cmd = 'cd "%s/%s/build" && make -j2' % (thisdir, version)
   txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
   if verboseflag:
     print(txt.decode("UTF-8"))
@@ -140,7 +137,7 @@ if buildflag:
   # install kim-api
 
   print("Installing kim-api ...")
-  cmd = 'cd "%s/%s/build" && make install' % (thisdir, version)
+  cmd = 'cd "%s/%s/build" && make -j2 install' % (thisdir, version)
   txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
   if verboseflag:
     print(txt.decode("UTF-8"))
diff --git a/lib/kim/README b/lib/kim/README
index d3327537b6..3cba4a4597 100644
--- a/lib/kim/README
+++ b/lib/kim/README
@@ -1,11 +1,11 @@
-This directory contains build settings for the KIM API library which
-is required to use the KIM package and its pair_style kim command in a
-LAMMPS input script.
+This directory contains build settings for the KIM API library which is
+required to use the KIM package and its kim_init, kim_interactions, kim_query,
+and pair_kim commands in a LAMMPS input script.
 
 Information about the KIM project can be found at https://openkim.org.
 The KIM project is lead by Ellad Tadmor and Ryan Elliott (U Minn).
 Ryan Elliott is the main developer for the KIM API and he also
-maintains the code that implements the pair_style kim command.
+maintains the code that implements the KIM commands.
 
 You can type "make lib-kim" from the src directory to see help on
 how to download and build this library via make commands, or you can
@@ -13,11 +13,9 @@ do the same thing by typing "python Install.py" from within this
 directory, or you can do it manually by following the instructions
 below.
 
-As of KIM API version 2, the KIM package also provides a LAMMPS command
-to perform queries through the OpenKIM web API. This feature requires
-that the CURL library (libcurl) development package and its configuration
-query tool, curl-config, are installed. The provided Makefile.lammps
-is set up to automatically detect this.
+Use of the kim_query command requires that the CURL library (libcurl)
+development package and its configuration query tool, curl-config, are
+installed. The provided Makefile.lammps is set up to automatically detect this.
 
 -----------------
 
@@ -40,8 +38,8 @@ $ cmake ..  -DCMAKE_INSTALL_PREFIX=${PWD}/../../installed-kim-api-X.Y.Z
 
 3. Build and install the kim-api and model
 
-$ make
-$ make install
+$ make -j2
+$ make -j2 install
 
 4. Remove source and build files
 
@@ -53,7 +51,7 @@ $ rm -rf kim-api-X.Y.Z.txz
    desired value)
 
 $ source ${PWD}/kim-api-X.Y.Z/bin/kim-api-activate
-$ kim-api-collections-management install system Pair_Johnson_Fe__MO_857282754307_002
+$ kim-api-collections-management install system EAM_ErcolessiAdams_1994_Al__MO_324507536345_002
 
 
 -----------------

From 3bc4a07c74aac582a9e74ce429abb4564e224cfd Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Wed, 24 Jul 2019 11:23:51 -0500
Subject: [PATCH 522/760] Corrections to kim_query in example

---
 doc/src/kim_commands.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 01df0532b7..6fe7d7ba3e 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -433,7 +433,7 @@ the returned values is determined by the type of query performed.
 kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
 boundary         p p p
 kim_query        a0 get_lattice_constant_cubic crystal=\["fcc"\] species=\["Al"\] units=\["angstrom"\]
-kim_query        alpha get_linear_thermal_expansion_constant_cubic  crystal=\["fcc"\] species=\["Al"\] units=\{"1/K"\} temperature=[293.15] temperature_units=["K"]
+kim_query        alpha get_linear_thermal_expansion_coefficient_cubic  crystal=\["fcc"\] species=\["Al"\] units=\["1/K"\] temperature=\[293.15\] temperature_units=\["K"\]
 variable         DeltaT equal 300
 lattice          fcc $\{a0\}*$\{alpha\}*$\{DeltaT\}
 ... :pre

From 3887a7f3d79559eb47d82e989a71ed1abf6a0320 Mon Sep 17 00:00:00 2001
From: Ellad Tadmor <tadmor@aem.umn.edu>
Date: Wed, 24 Jul 2019 12:07:38 -0500
Subject: [PATCH 523/760] Updated KIM ID code for IFF SM

---
 doc/src/kim_commands.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 6fe7d7ba3e..dd61f6f5cc 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -33,7 +33,7 @@ kim_interactions Si
 kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
 kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode
 kim_interactions C H O
-Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolvents Polymers__SM_064312669787_000 real
+Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolvents Polymers__SM_039297821658_000 real
 kim_interactions fixed_types
 kim_query a0 get_lattice_constant_cubic crystal=\["fcc"\] species=\["Al"\] units=\["angstrom"\] :pre
 

From 440025778388c97af44d0d023673f39deb8b2672 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 24 Jul 2019 12:10:57 -0600
Subject: [PATCH 524/760] Change GPU-direct to CUDA-aware MPI and add
 workaround for IBM Spectrum MPI

---
 src/KOKKOS/comm_kokkos.cpp     |  4 +--
 src/KOKKOS/gridcomm_kokkos.cpp |  8 ++---
 src/KOKKOS/kokkos.cpp          | 58 ++++++++++++++++++----------------
 src/KOKKOS/kokkos.h            |  2 +-
 4 files changed, 37 insertions(+), 35 deletions(-)

diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 87986a9ca9..d0bd978ae7 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -418,7 +418,7 @@ void CommKokkos::forward_comm_pair_device(Pair *pair)
     if (sendproc[iswap] != me) {
       double* buf_send_pair;
       double* buf_recv_pair;
-      if (lmp->kokkos->gpu_direct_flag) {
+      if (lmp->kokkos->cuda_aware_flag) {
         buf_send_pair = k_buf_send_pair.view<DeviceType>().data();
         buf_recv_pair = k_buf_recv_pair.view<DeviceType>().data();
       } else {
@@ -436,7 +436,7 @@ void CommKokkos::forward_comm_pair_device(Pair *pair)
         MPI_Send(buf_send_pair,n,MPI_DOUBLE,sendproc[iswap],0,world);
       if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
 
-      if (!lmp->kokkos->gpu_direct_flag) {
+      if (!lmp->kokkos->cuda_aware_flag) {
         k_buf_recv_pair.modify<LMPHostType>();
         k_buf_recv_pair.sync<DeviceType>();
       }
diff --git a/src/KOKKOS/gridcomm_kokkos.cpp b/src/KOKKOS/gridcomm_kokkos.cpp
index 14b84a5733..348217634b 100644
--- a/src/KOKKOS/gridcomm_kokkos.cpp
+++ b/src/KOKKOS/gridcomm_kokkos.cpp
@@ -529,7 +529,7 @@ void GridCommKokkos<DeviceType>::forward_comm(KSpace *kspace, int which)
     if (swap[m].sendproc != me) {
       FFT_SCALAR* buf1;
       FFT_SCALAR* buf2;
-      if (lmp->kokkos->gpu_direct_flag) {
+      if (lmp->kokkos->cuda_aware_flag) {
         buf1 = k_buf1.view<DeviceType>().data();
         buf2 = k_buf2.view<DeviceType>().data();
       } else {
@@ -545,7 +545,7 @@ void GridCommKokkos<DeviceType>::forward_comm(KSpace *kspace, int which)
                swap[m].sendproc,0,gridcomm);
       MPI_Wait(&request,MPI_STATUS_IGNORE);
 
-      if (!lmp->kokkos->gpu_direct_flag) {
+      if (!lmp->kokkos->cuda_aware_flag) {
         k_buf2.modify<LMPHostType>();
         k_buf2.sync<DeviceType>();
       }
@@ -579,7 +579,7 @@ void GridCommKokkos<DeviceType>::reverse_comm(KSpace *kspace, int which)
     if (swap[m].recvproc != me) {
       FFT_SCALAR* buf1;
       FFT_SCALAR* buf2;
-      if (lmp->kokkos->gpu_direct_flag) {
+      if (lmp->kokkos->cuda_aware_flag) {
         buf1 = k_buf1.view<DeviceType>().data();
         buf2 = k_buf2.view<DeviceType>().data();
       } else {
@@ -595,7 +595,7 @@ void GridCommKokkos<DeviceType>::reverse_comm(KSpace *kspace, int which)
                swap[m].recvproc,0,gridcomm);
       MPI_Wait(&request,MPI_STATUS_IGNORE);
 
-      if (!lmp->kokkos->gpu_direct_flag) {
+      if (!lmp->kokkos->cuda_aware_flag) {
         k_buf2.modify<LMPHostType>();
         k_buf2.sync<DeviceType>();
       }
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 3fa84d98b2..7d2ef8e4d7 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -28,31 +28,33 @@
 
 #ifdef KOKKOS_ENABLE_CUDA
 
-// for detecting GPU-direct support:
-// the function  int have_gpu_direct()
-// - returns -1 if GPU-direct support is unknown
-// - returns  0 if no GPU-direct support available
-// - returns  1 if GPU-direct support is available
+// for detecting CUDA-aware MPI support:
+// the variable int have_cuda_aware
+// - is -1 if CUDA-aware MPI support is unknown
+// - is  0 if no CUDA-aware MPI support available
+// - is  1 if CUDA-aware MPI support is available
 
-#define GPU_DIRECT_UNKNOWN static int have_gpu_direct() {return -1;}
+#define CUDA_AWARE_UNKNOWN static int have_cuda_aware = -1;
 
-// OpenMPI supports detecting GPU-direct as of version 2.0.0
+// OpenMPI supports detecting CUDA-aware MPI as of version 2.0.0
 #if OPEN_MPI
 
 #if (OMPI_MAJOR_VERSION >= 2)
 #include <mpi-ext.h>
-#if defined(MPIX_CUDA_AWARE_SUPPORT)
-static int have_gpu_direct() { return MPIX_Query_cuda_support(); }
+#if defined(MPIX_CUDA_AWARE_SUPPORT) && MPIX_CUDA_AWARE_SUPPORT
+static int have_cuda_aware = 1;
+#elif defined(MPIX_CUDA_AWARE_SUPPORT) && !MPIX_CUDA_AWARE_SUPPORT
+static int have_cuda_aware = 0;
 #else
-GPU_DIRECT_UNKNOWN
+CUDA_AWARE_UNKNOWN
 #endif
 
 #else // old OpenMPI
-GPU_DIRECT_UNKNOWN
+CUDA_AWARE_UNKNOWN
 #endif
 
 #else // unknown MPI library
-GPU_DIRECT_UNKNOWN
+CUDA_AWARE_UNKNOWN
 #endif
 
 #endif // KOKKOS_ENABLE_CUDA
@@ -146,20 +148,20 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   if (ngpus <= 0)
     error->all(FLERR,"Kokkos has been compiled for CUDA but no GPUs are requested");
 
-  // check and warn about GPU-direct availability when using multiple MPI tasks
+  // check and warn about CUDA-aware MPI availability when using multiple MPI tasks
 
   int nmpi = 0;
   MPI_Comm_size(world,&nmpi);
   if ((nmpi > 1) && (me == 0)) {
-    if ( 1 == have_gpu_direct() ) {
+    if ( 1 == have_cuda_aware ) {
       ; // all good, nothing to warn about
-    } else if (-1 == have_gpu_direct() ) {
-      error->warning(FLERR,"Kokkos with CUDA assumes GPU-direct is available,"
+    } else if ( -1 == have_cuda_aware ) {
+      error->warning(FLERR,"Kokkos with CUDA assumes CUDA-aware MPI is available,"
                      " but cannot determine if this is the case\n         try"
-                     " '-pk kokkos gpu/direct off' when getting segmentation faults");
-    } else if ( 0 == have_gpu_direct() ) {
-      error->warning(FLERR,"GPU-direct is NOT available, "
-                     "using '-pk kokkos gpu/direct off' by default");
+                     " '-pk kokkos cuda/aware off' when getting segmentation faults");
+    } else if ( 0 == have_cuda_aware ) {
+      error->warning(FLERR,"CUDA-aware MPI is NOT available, "
+                     "using '-pk kokkos cuda/aware off' by default");
     } else {
       ; // should never get here
     }
@@ -183,7 +185,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   // default settings for package kokkos command
 
   binsize = 0.0;
-  gpu_direct_flag = 1;
+  cuda_aware_flag = 1;
   neigh_thread = 0;
   neigh_thread_set = 0;
   neighflag_qeq_set = 0;
@@ -207,8 +209,8 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   }
 
 #if KOKKOS_USE_CUDA
-  // only if we can safely detect, that GPU-direct is not available, change default
-  if (0 == have_gpu_direct()) gpu_direct_flag = 0;
+  // change default only if we can safely detect that CUDA-aware MPI is not available
+  if (0 == have_cuda_aware()) cuda_aware_flag = 0;
 #endif
 
 #ifdef KILL_KOKKOS_ON_SIGSEGV
@@ -313,10 +315,10 @@ void KokkosLMP::accelerator(int narg, char **arg)
         reverse_comm_on_host = 0;
       } else error->all(FLERR,"Illegal package kokkos command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"gpu/direct") == 0) {
+    } else if (strcmp(arg[iarg],"cuda/aware") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
-      if (strcmp(arg[iarg+1],"off") == 0) gpu_direct_flag = 0;
-      else if (strcmp(arg[iarg+1],"on") == 0) gpu_direct_flag = 1;
+      if (strcmp(arg[iarg+1],"off") == 0) cuda_aware_flag = 0;
+      else if (strcmp(arg[iarg+1],"on") == 0) cuda_aware_flag = 1;
       else error->all(FLERR,"Illegal package kokkos command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"neigh/thread") == 0) {
@@ -329,9 +331,9 @@ void KokkosLMP::accelerator(int narg, char **arg)
     } else error->all(FLERR,"Illegal package kokkos command");
   }
 
-  // if "gpu/direct off" and "comm device", change to "comm host"
+  // if "cuda/aware off" and "comm device", change to "comm host"
 
-  if (!gpu_direct_flag) {
+  if (!cuda_aware_flag) {
    if (exchange_comm_classic == 0 && exchange_comm_on_host == 0)
      exchange_comm_on_host = 1;
    if (forward_comm_classic == 0 && forward_comm_on_host == 0)
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index 46044799c4..19e6297ea4 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -35,7 +35,7 @@ class KokkosLMP : protected Pointers {
   int nthreads,ngpus;
   int numa;
   int auto_sync;
-  int gpu_direct_flag;
+  int cuda_aware_flag;
   int neigh_thread;
   int neigh_thread_set;
   int newtonflag;

From 4760cf868d7f5e0fe51f88ca83a14744a6c7c4ea Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 24 Jul 2019 12:11:26 -0600
Subject: [PATCH 525/760] Update docs to change GPU-direct to CUDA-aware MPI

---
 doc/src/Speed_kokkos.txt | 24 +++++++++++-------------
 doc/src/package.txt      | 28 +++++++++++++++-------------
 2 files changed, 26 insertions(+), 26 deletions(-)

diff --git a/doc/src/Speed_kokkos.txt b/doc/src/Speed_kokkos.txt
index fd33491253..99d29864dc 100644
--- a/doc/src/Speed_kokkos.txt
+++ b/doc/src/Speed_kokkos.txt
@@ -46,16 +46,15 @@ software version 7.5 or later must be installed on your system. See
 the discussion for the "GPU package"_Speed_gpu.html for details of how
 to check and do this.
 
-NOTE: Kokkos with CUDA currently implicitly assumes that the MPI
-library is CUDA-aware and has support for GPU-direct. This is not
-always the case, especially when using pre-compiled MPI libraries
-provided by a Linux distribution. This is not a problem when using
-only a single GPU and a single MPI rank on a desktop. When running
-with multiple MPI ranks, you may see segmentation faults without
-GPU-direct support.  These can be avoided by adding the flags "-pk
-kokkos gpu/direct off"_Run_options.html to the LAMMPS command line or
-by using the command "package kokkos gpu/direct off"_package.html in
-the input file.
+NOTE: Kokkos with CUDA currently implicitly assumes that the MPI library 
+is CUDA-aware. This is not always the case, especially when using 
+pre-compiled MPI libraries provided by a Linux distribution. This is not 
+a problem when using only a single GPU with a single MPI rank. When 
+running with multiple MPI ranks, you may see segmentation faults without 
+CUDA-aware MPI support. These can be avoided by adding the flags "-pk 
+kokkos cuda/aware off"_Run_options.html to the LAMMPS command line or by 
+using the command "package kokkos cuda/aware off"_package.html in the 
+input file.
 
 [Building LAMMPS with the KOKKOS package:]
 
@@ -217,9 +216,8 @@ case, also packing/unpacking communication buffers on the host may give
 speedup (see the KOKKOS "package"_package.html command). Using CUDA MPS 
 is recommended in this scenario.
 
-Using a CUDA-aware MPI library with 
-support for GPU-direct is highly recommended. GPU-direct use can be 
-avoided by using "-pk kokkos gpu/direct no"_package.html. As above for 
+Using a CUDA-aware MPI library is highly recommended. CUDA-aware MPI use can be 
+avoided by using "-pk kokkos cuda/aware no"_package.html. As above for 
 multi-core CPUs (and no GPU), if N is the number of physical cores/node, 
 then the number of MPI tasks/node should not exceed N.
 
diff --git a/doc/src/package.txt b/doc/src/package.txt
index 6a6d17bcbc..edd409a842 100644
--- a/doc/src/package.txt
+++ b/doc/src/package.txt
@@ -64,7 +64,7 @@ args = arguments specific to the style :l
       {no_affinity} values = none
   {kokkos} args = keyword value ...
     zero or more keyword/value pairs may be appended
-    keywords = {neigh} or {neigh/qeq} or {neigh/thread} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} or {comm/reverse} or {gpu/direct}
+    keywords = {neigh} or {neigh/qeq} or {neigh/thread} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} or {comm/reverse} or {cuda/aware}
       {neigh} value = {full} or {half}
         full = full neighbor list
         half = half neighbor list built in thread-safe manner
@@ -87,9 +87,9 @@ args = arguments specific to the style :l
         no = perform communication pack/unpack in non-KOKKOS mode
         host = perform pack/unpack on host (e.g. with OpenMP threading)
         device = perform pack/unpack on device (e.g. on GPU)
-      {gpu/direct} = {off} or {on}
-        off = do not use GPU-direct
-        on = use GPU-direct (default)
+      {cuda/aware} = {off} or {on}
+        off = do not use CUDA-aware MPI
+        on = use CUDA-aware MPI (default)
   {omp} args = Nthreads keyword value ...
     Nthread = # of OpenMP threads to associate with each MPI process
     zero or more keyword/value pairs may be appended
@@ -520,19 +520,21 @@ pack/unpack communicated data. When running small systems on a GPU,
 performing the exchange pack/unpack on the host CPU can give speedup 
 since it reduces the number of CUDA kernel launches.
 
-The {gpu/direct} keyword chooses whether GPU-direct will be used. When 
+The {cuda/aware} keyword chooses whether CUDA-aware MPI will be used. When 
 this keyword is set to {on}, buffers in GPU memory are passed directly 
 through MPI send/receive calls. This reduces overhead of first copying 
-the data to the host CPU. However GPU-direct is not supported on all 
+the data to the host CPU. However CUDA-aware MPI is not supported on all 
 systems, which can lead to segmentation faults and would require using a 
-value of {off}. If LAMMPS can safely detect that GPU-direct is not 
+value of {off}. If LAMMPS can safely detect that CUDA-aware MPI is not 
 available (currently only possible with OpenMPI v2.0.0 or later), then 
-the {gpu/direct} keyword is automatically set to {off} by default. When 
-the {gpu/direct} keyword is set to {off} while any of the {comm} 
+the {cuda/aware} keyword is automatically set to {off} by default. When 
+the {cuda/aware} keyword is set to {off} while any of the {comm} 
 keywords are set to {device}, the value for these {comm} keywords will 
 be automatically changed to {host}. This setting has no effect if not 
-running on GPUs. GPU-direct is available for OpenMPI 1.8 (or later 
-versions), Mvapich2 1.9 (or later), and CrayMPI.
+running on GPUs. CUDA-aware MPI is available for OpenMPI 1.8 (or later 
+versions), Mvapich2 1.9 (or later) when the "MV2_USE_CUDA" environment
+variable is set to "1", CrayMPI, and IBM Spectrum MPI when the "-gpu"
+flag is used.
 
 :line
 
@@ -641,8 +643,8 @@ switch"_Run_options.html.
 
 For the KOKKOS package, the option defaults for GPUs are neigh = full, 
 neigh/qeq = full, newton = off, binsize for GPUs = 2x LAMMPS default 
-value, comm = device, gpu/direct = on. When LAMMPS can safely detect 
-that GPU-direct is not available, the default value of gpu/direct 
+value, comm = device, cuda/aware = on. When LAMMPS can safely detect 
+that CUDA-aware MPI is not available, the default value of cuda/aware 
 becomes "off". For CPUs or Xeon Phis, the option defaults are neigh = 
 half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. The 
 option neigh/thread = on when there are 16K atoms or less on an MPI 

From 985c959a91d5701da3f8292534c024721007b21b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2019 14:27:29 -0400
Subject: [PATCH 526/760] include the bond length in communication cutoff
 considerations

---
 src/neighbor.cpp | 25 ++++++++++++++++++++++++-
 1 file changed, 24 insertions(+), 1 deletion(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 0382624198..1cae719df1 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -35,6 +35,7 @@
 #include "comm.h"
 #include "force.h"
 #include "pair.h"
+#include "bond.h"
 #include "domain.h"
 #include "group.h"
 #include "modify.h"
@@ -276,6 +277,28 @@ void Neighbor::init()
   // cutneigh = force cutoff + skin if cutforce > 0, else cutneigh = 0
   // cutneighghost = pair cutghost if it requests it, else same as cutneigh
 
+  // also consider bonded interactions for estimating the the neighborlist
+  // and communication cutoff. we use the bond equilibrium distance as
+  // cutoff, if only a bond style exists. if also an angle style exists we
+  // multiply by 2, for dihedral or improper we multiply by 3.
+  // this plus "skin" will become the default communication cutoff, if no
+  // pair style is defined. otherwise the maximum of the largest pairwise
+  // cutoff of this is used.
+
+  double maxbondcutoff = 0.0;
+  if (force->bond) {
+    n = atom->nbondtypes;
+    for (i = 1; i <= n; ++i) {
+       double bondcutoff = force->bond->equilibrium_distance(i);
+       maxbondcutoff = MAX(bondcutoff,maxbondcutoff);
+    }
+    if (force->dihedral || force->improper) {
+      maxbondcutoff *= 3.0;
+    } else if (force->angle) {
+      maxbondcutoff *=2.0;
+    }
+  }
+
   triggersq = 0.25*skin*skin;
   boxcheck = 0;
   if (domain->box_change && (domain->xperiodic || domain->yperiodic ||
@@ -293,7 +316,7 @@ void Neighbor::init()
 
   double cutoff,delta,cut;
   cutneighmin = BIG;
-  cutneighmax = 0.0;
+  cutneighmax = maxbondcutoff;
 
   for (i = 1; i <= n; i++) {
     cuttype[i] = cuttypesq[i] = 0.0;

From be1522d16d8ce58711537a7fdb33884f887c3f96 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2019 14:42:17 -0400
Subject: [PATCH 527/760] add warning to Comm class against zero communication
 cutoff

---
 src/comm_brick.cpp | 3 +++
 src/comm_tiled.cpp | 4 ++++
 2 files changed, 7 insertions(+)

diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp
index 330551aaed..eb53f89746 100644
--- a/src/comm_brick.cpp
+++ b/src/comm_brick.cpp
@@ -176,6 +176,9 @@ void CommBrick::setup()
   double *prd,*sublo,*subhi;
 
   double cut = MAX(neighbor->cutneighmax,cutghostuser);
+  if ((cut == 0.0) && (me == 0))
+    error->warning(FLERR,"Communication cutoff is 0.0. No ghost atoms "
+                   "will be generated. Atoms may get lost.");
 
   if (triclinic == 0) {
     prd = domain->prd;
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index d1d625445a..9d4c446057 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -158,6 +158,10 @@ void CommTiled::setup()
   // check that cutoff < any periodic box length
 
   double cut = MAX(neighbor->cutneighmax,cutghostuser);
+  if ((cut == 0.0) && (me == 0))
+    error->warning(FLERR,"Communication cutoff is 0.0. No ghost atoms "
+                   "will be generated. Atoms may get lost.");
+
   cutghost[0] = cutghost[1] = cutghost[2] = cut;
 
   if ((periodicity[0] && cut > prd[0]) ||

From 20843f7476e28a37e7933b2ebc920f0a41eb2983 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2019 14:52:07 -0400
Subject: [PATCH 528/760] add documentation for warning added to comm styles

---
 doc/src/Errors_warnings.txt | 10 ++++++++++
 src/comm.h                  |  9 +++++++++
 2 files changed, 19 insertions(+)

diff --git a/doc/src/Errors_warnings.txt b/doc/src/Errors_warnings.txt
index 1507d6b22c..9f346ba8c1 100644
--- a/doc/src/Errors_warnings.txt
+++ b/doc/src/Errors_warnings.txt
@@ -129,6 +129,16 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost} :dt
+
+The communication cutoff defaults to the maximum of what is inferred from
+pair and bond styles (will be zero, if none are defined) and what is specified
+via "comm_modify cutoff"_comm_modify.html (defaults to 0.0).  If this results
+to 0.0, no ghost atoms will be generated and LAMMPS may lose atoms or use
+incorrect periodic images of atoms in interaction lists.  To avoid, either use
+"pair style zero"_pair_zero.html with a suitable cutoff or use "comm_modify
+cutoff"_comm_modify.html. :dd
+
 {Communication cutoff is too small for SNAP micro load balancing, increased to %lf} :dt
 
 Self-explanatory. :dd
diff --git a/src/comm.h b/src/comm.h
index 30360b1059..90a215b4a6 100644
--- a/src/comm.h
+++ b/src/comm.h
@@ -237,6 +237,15 @@ Self-explanatory.
 
 E: Cannot put data on ring from NULL pointer
 
+W: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost.
+
+The communication cutoff defaults to the maximum of what is inferred from pair and
+bond styles (will be zero, if none are defined) and what is specified via
+"comm_modify cutoff" (defaults to 0.0).  If this results to 0.0, no ghost atoms will
+be generated and LAMMPS may lose atoms or use incorrect periodic images of atoms in
+interaction lists.  To avoid, either define pair style zero with a suitable cutoff
+or use comm_modify cutoff.
+
 UNDOCUMENTED
 
 U: OMP_NUM_THREADS environment is not set.

From 1d310ad73e80f220cbfc90153758b43af7700032 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2019 14:52:37 -0400
Subject: [PATCH 529/760] add half a bond length safety margin to bond length
 based cutoff estimates

---
 src/neighbor.cpp | 13 ++++++++-----
 1 file changed, 8 insertions(+), 5 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 1cae719df1..9964b23b60 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -278,9 +278,10 @@ void Neighbor::init()
   // cutneighghost = pair cutghost if it requests it, else same as cutneigh
 
   // also consider bonded interactions for estimating the the neighborlist
-  // and communication cutoff. we use the bond equilibrium distance as
-  // cutoff, if only a bond style exists. if also an angle style exists we
-  // multiply by 2, for dihedral or improper we multiply by 3.
+  // and communication cutoff. we use the 1.5x the bond equilibrium distance
+  // as cutoff, if only a bond style exists. if also an angle style exists we
+  // multiply by 2.5, for dihedral or improper we multiply by 3.5. (1,2, or 3
+  // bonds plus half a bond length total stretch).
   // this plus "skin" will become the default communication cutoff, if no
   // pair style is defined. otherwise the maximum of the largest pairwise
   // cutoff of this is used.
@@ -293,9 +294,11 @@ void Neighbor::init()
        maxbondcutoff = MAX(bondcutoff,maxbondcutoff);
     }
     if (force->dihedral || force->improper) {
-      maxbondcutoff *= 3.0;
+      maxbondcutoff *= 3.5;
     } else if (force->angle) {
-      maxbondcutoff *=2.0;
+      maxbondcutoff *=2.5;
+    } else {
+      maxbondcutoff *=1.5;
     }
   }
 

From afab7d99c1ea2488763f6770723b574b9e78a5b0 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 24 Jul 2019 13:10:37 -0600
Subject: [PATCH 530/760] Fix variable name

---
 src/KOKKOS/kokkos.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 7d2ef8e4d7..3d1cb419d6 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -208,9 +208,9 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
   }
 
-#if KOKKOS_USE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
   // change default only if we can safely detect that CUDA-aware MPI is not available
-  if (0 == have_cuda_aware()) cuda_aware_flag = 0;
+  if (0 == have_cuda_aware) cuda_aware_flag = 0;
 #endif
 
 #ifdef KILL_KOKKOS_ON_SIGSEGV

From cb9facea8b3643de95b4b41df11f4b998b335828 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 24 Jul 2019 13:43:12 -0600
Subject: [PATCH 531/760] add reset of dotmark

---
 src/rcb.cpp | 50 ++++++++++++++++++--------------------------------
 1 file changed, 18 insertions(+), 32 deletions(-)

diff --git a/src/rcb.cpp b/src/rcb.cpp
index ac7ac60b1f..5cb3b697e2 100644
--- a/src/rcb.cpp
+++ b/src/rcb.cpp
@@ -467,44 +467,30 @@ void RCB::compute(int dimension, int n, double **x, double *wt,
       }
     }
 
-    //check if zero box width is the result due to dots being on box vertices
-    //select half of the box in this case along the best dim
-    //the best dim is chosen according to the optimum volume (to minimize surface area)
-
-    if(largest==0.0){
-      double best_volume=0;
-      double current_volume;
-      int dim1o,dim2o;
-      for (dim = 0; dim < dimension; dim++){
-        if(dim==0){
-          dim1o=1;
-          dim2o=2;
-        }
-        if(dim==1){
-          dim1o=0;
-          dim2o=2;
-        }
-        if(dim==2){
-          dim1o=0;
-          dim2o=1;
-        }
-        valuehalf = 0.5*(lo[dim] + hi[dim]);
-        current_volume = (hi[dim1o]-lo[dim1o])
-            *(hi[dim2o]-lo[dim2o])*(valuehalf-lo[dim]);
-        //chose cut that minimizes surface area by maximizing volume;
-        if(current_volume>best_volume){ best_volume = current_volume;
-        valuehalf_select = valuehalf;
-        dim_select = dim;
-        }
-      }
-    }
-
     // copy results for best dim cut into dim,valuehalf,dotmark
 
     dim = dim_select;
     valuehalf = valuehalf_select;
     if (ndot > 0) memcpy(dotmark,dotmark_select,ndot*sizeof(int));
 
+    // special case for zero box width
+    // can occur when all dots are on corner vertices of this sub-box
+    // split box on longest dimension
+    // reset dotmark for that cut
+
+    if (largest == 0.0) {
+      dim = 0;
+      if (hi[1]-lo[1] > hi[0]-lo[0]) dim = 1;
+      if (dimension == 3 && hi[2]-lo[2] > hi[dim]-lo[dim]) dim = 2;
+      valuehalf = 0.5* (lo[dim] + hi[dim]);
+
+      for (j = 0; j < nlist; j++) {
+        i = dotlist[j];
+        if (dots[i].x[dim] <= valuehalf) dotmark[i] = 0;
+        else dotmark[i] = 1;
+      }
+    }
+
     // found median
     // store cut info only if I am procmid
 

From 24d9c537c0d589cfd1b46f9ccf65d765d93ff953 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2019 16:01:46 -0400
Subject: [PATCH 532/760] only search for LAPACK when building in static mode
 and when it is not needed for something else

---
 cmake/CMakeLists.txt                     | 3 +--
 cmake/Modules/Packages/USER-PLUMED.cmake | 6 ++++++
 2 files changed, 7 insertions(+), 2 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 0f99cc6274..2fa3170415 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -219,8 +219,7 @@ if(BUILD_OMP)
   set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
 endif()
 
-
-if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-PLUMED OR PKG_USER-QUIP OR PKG_LATTE)
+if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
   find_package(LAPACK)
   find_package(BLAS)
   if(NOT LAPACK_FOUND OR NOT BLAS_FOUND)
diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake
index 500558fc72..f71d59901d 100644
--- a/cmake/Modules/Packages/USER-PLUMED.cmake
+++ b/cmake/Modules/Packages/USER-PLUMED.cmake
@@ -6,6 +6,12 @@ if(PKG_USER-PLUMED)
   validate_option(PLUMED_MODE PLUMED_MODE_VALUES)
   string(TOUPPER ${PLUMED_MODE} PLUMED_MODE)
 
+  if((PLUMED_MODE STREQUAL "STATIC") AND NOT LAPACK_LIBRARIES)
+    find_package(LAPACK REQUIRED)
+    find_package(BLAS REQUIRED)
+    list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES})
+  endif()
+
   find_package(PkgConfig QUIET)
   set(DOWNLOAD_PLUMED_DEFAULT ON)
   if(PKG_CONFIG_FOUND)

From 6ee38d4887719368f6b89265b4656ce7a0ab4558 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2019 16:02:36 -0400
Subject: [PATCH 533/760] use ${CMAKE_SHARED_LIBRARY_SUFFIX) for better
 portability

---
 cmake/Modules/Packages/USER-PLUMED.cmake | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake
index f71d59901d..35533f01ef 100644
--- a/cmake/Modules/Packages/USER-PLUMED.cmake
+++ b/cmake/Modules/Packages/USER-PLUMED.cmake
@@ -61,9 +61,9 @@ if(PKG_USER-PLUMED)
       add_definitions(-D__PLUMED_WRAPPER_CXX=1)
       list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS})
     elseif(PLUMED_MODE STREQUAL "SHARED")
-      list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so ${CMAKE_DL_LIBS})
+      list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX} ${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX} ${CMAKE_DL_LIBS})
     elseif(PLUMED_MODE STREQUAL "RUNTIME")
-      add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so)
+      add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX})
       list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS})
     endif()
     set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include")
@@ -76,7 +76,7 @@ if(PKG_USER-PLUMED)
     elseif(PLUMED_MODE STREQUAL "SHARED")
       include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared)
     elseif(PLUMED_MODE STREQUAL "RUNTIME")
-      add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel.so)
+      add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX})
       include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime)
     endif()
     list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD})

From d59737299cde717e88731c6324206a47b371679d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2019 16:02:49 -0400
Subject: [PATCH 534/760] whitespace cleanup

---
 lib/plumed/README | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/lib/plumed/README b/lib/plumed/README
index fb8ef29ff3..0d5f52f6b2 100644
--- a/lib/plumed/README
+++ b/lib/plumed/README
@@ -1,7 +1,7 @@
 This directory contains links to the PLUMED library which is required
 to use the PLUMED package and its fix plumed command in a
-LAMMPS input script.  PLUMED should only be downloaded into this directory if 
-you wish to statically link the library.  If you wish to link PLUMED as 
+LAMMPS input script.  PLUMED should only be downloaded into this directory if
+you wish to statically link the library.  If you wish to link PLUMED as
 a dynamic library (as we recommend) then you can compile and build PLUMED
 separately to LAMMPS.  To use PLUMED in conjuction with LAMMPS you then simply
 need to ensure that the PLUMED library is in your path at runtime.
@@ -18,15 +18,15 @@ below.
 
 Instructions:
 
-1.  Download PLUMED either as a tarball from 
+1.  Download PLUMED either as a tarball from
     http://www.plumed.org/get-it
-    or clone it using git clone https://github.com/plumed/plumed2.git. 
+    or clone it using git clone https://github.com/plumed/plumed2.git.
     If you download the tarball
     unpack it in unpack it in this /lib/plumed directory.
     Similarly if you clone it clone it to the /lib/plumed
     directory.
 
-2.  Compile PLUMED from within its home directory.  In the 
+2.  Compile PLUMED from within its home directory.  In the
     simplest cases this be done by issuing the commands
     % ./configure
     % make
@@ -34,14 +34,14 @@ Instructions:
     http://plumed.github.io/doc-master/user-doc/html/_installation.html
 
 3.  There is no need to install PLUMED if you only wish
-    to use it from LAMMPS.  You should thus only run 
+    to use it from LAMMPS.  You should thus only run
     make install if you want to use PLUMED as a stand-alone
-    code or from some other code.  To install it you can 
+    code or from some other code.  To install it you can
     run the following commands:
     a) install under the default /usr/local
        % sudo make install
     b) install under a user-writeable location by first
-         changing the PREFIX variable when running the 
+         changing the PREFIX variable when running the
          configure command file, then
        % make install
 

From 3c53efb1ca132c1cf9671ccb0877bf762d6a61f4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2019 16:03:11 -0400
Subject: [PATCH 535/760] don't set MPI communicator when compiling in serial
 with MPI stubs

---
 src/USER-PLUMED/fix_plumed.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp
index 8bd0ecca05..c75a48f9b4 100644
--- a/src/USER-PLUMED/fix_plumed.cpp
+++ b/src/USER-PLUMED/fix_plumed.cpp
@@ -107,7 +107,11 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   // whereas if partitions are not defined then world is equal to
   // MPI_COMM_WORLD.
 
+#if !defined(MPI_STUBS)
+  // plumed does not know about LAMMPS using the MPI STUBS library and will
+  // fail if this is called under these circumstances
   p->cmd("setMPIComm",&world);
+#endif
 
   // Set up units
   // LAMMPS units wrt kj/mol - nm - ps

From eaf2b59b1b4b586f279d4a958293a343e1cea906 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2019 16:53:03 -0400
Subject: [PATCH 536/760] adapt fix neigh/history/omp to changes for dynamic
 exchange buffer size

---
 src/USER-OMP/fix_neigh_history_omp.cpp | 11 ++++++++---
 src/fix.h                              |  2 +-
 2 files changed, 9 insertions(+), 4 deletions(-)

diff --git a/src/USER-OMP/fix_neigh_history_omp.cpp b/src/USER-OMP/fix_neigh_history_omp.cpp
index efa7f5a3f1..c44d122981 100644
--- a/src/USER-OMP/fix_neigh_history_omp.cpp
+++ b/src/USER-OMP/fix_neigh_history_omp.cpp
@@ -175,6 +175,8 @@ void FixNeighHistoryOMP::pre_exchange_onesided()
     }
 
     // set maxpartner = max # of partners of any owned atom
+    // maxexchange = max # of values for any Comm::exchange() atom
+
     maxpartner = m = 0;
     for (i = lfrom; i < lto; i++)
       m = MAX(m,npartner[i]);
@@ -184,7 +186,7 @@ void FixNeighHistoryOMP::pre_exchange_onesided()
 #endif
     {
       maxpartner = MAX(m,maxpartner);
-      comm->maxexchange_fix =MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
+      maxexchange = (dnum+1)*maxpartner+1;
     }
   }
 
@@ -347,6 +349,7 @@ void FixNeighHistoryOMP::pre_exchange_newton()
     }
 
     // set maxpartner = max # of partners of any owned atom
+    // maxexchange = max # of values for any Comm::exchange() atom
     m = 0;
     for (i = lfrom; i < lto; i++)
       m = MAX(m,npartner[i]);
@@ -356,7 +359,7 @@ void FixNeighHistoryOMP::pre_exchange_newton()
 #endif
     {
       maxpartner = MAX(m,maxpartner);
-      comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
+      maxexchange = (dnum+1)*maxpartner+1;
     }
   }
 
@@ -485,6 +488,8 @@ void FixNeighHistoryOMP::pre_exchange_no_newton()
     }
 
     // set maxpartner = max # of partners of any owned atom
+    // maxexchange = max # of values for any Comm::exchange() atom
+
     m = 0;
     for (i = lfrom; i < lto; i++)
       m = MAX(m,npartner[i]);
@@ -494,7 +499,7 @@ void FixNeighHistoryOMP::pre_exchange_no_newton()
 #endif
     {
       maxpartner = MAX(m,maxpartner);
-      comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
+      maxexchange = (dnum+1)*maxpartner+1;
     }
   }
 }
diff --git a/src/fix.h b/src/fix.h
index f4bf7f9c01..be99fe7cff 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -57,7 +57,7 @@ class Fix : protected Pointers {
   int respa_level_support;       // 1 if fix supports fix_modify respa
   int respa_level;               // which respa level to apply fix (1-Nrespa)
   int maxexchange;               // max # of per-atom values for Comm::exchange()
-  int maxexchange_dynamic;       // 1 if fix sets maxexchange dynamically  
+  int maxexchange_dynamic;       // 1 if fix sets maxexchange dynamically
 
   int scalar_flag;               // 0/1 if compute_scalar() function exists
   int vector_flag;               // 0/1 if compute_vector() function exists

From c098582df81520e55d63621845bcada8cdbfded1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2019 17:27:35 -0400
Subject: [PATCH 537/760] refactor communication cutoff estimator. move it to
 Comm class. and adjust heuristics.

---
 src/comm.cpp       | 41 ++++++++++++++++++++++++++++++++++++-----
 src/comm.h         |  2 ++
 src/comm_brick.cpp |  2 +-
 src/comm_tiled.cpp |  2 +-
 src/info.cpp       |  2 +-
 src/neighbor.cpp   | 28 +---------------------------
 6 files changed, 42 insertions(+), 35 deletions(-)

diff --git a/src/comm.cpp b/src/comm.cpp
index 052de93793..3b4029e7d3 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -20,6 +20,7 @@
 #include "atom_vec.h"
 #include "force.h"
 #include "pair.h"
+#include "bond.h"
 #include "modify.h"
 #include "fix.h"
 #include "compute.h"
@@ -585,6 +586,41 @@ void Comm::set_proc_grid(int outflag)
   }
 }
 
+/* ----------------------------------------------------------------------
+   determine suitable communication cutoff.
+   it is the maximum of the user specified value and estimates based on
+   the maximum neighbor list cutoff and largest bond equilibrium length.
+   we use the 1.5x the bond equilibrium distance as cutoff, if only a
+   bond style exists or only bond and angle styles exists.  If dihedrals
+   or impropers are present we multiply by 2.0. This plus the
+   "neighbor list skin" will become the default communication cutoff, if
+   no pair style is defined and thus avoids all kinds of unexpected behavior
+   for such systems.  If a pair style exists, the result is the maximum of
+   the bond based cutoff and the largest pair cutoff and the user
+   specified communication cutoff.
+------------------------------------------------------------------------- */
+
+double Comm::get_comm_cutoff()
+{
+  double maxcommcutoff = 0.0;
+  if (force->bond) {
+    int n = atom->nbondtypes;
+    for (int i = 1; i <= n; ++i)
+      maxcommcutoff = MAX(maxcommcutoff,force->bond->equilibrium_distance(i));
+
+    if (force->dihedral || force->improper) {
+      maxcommcutoff *= 2.0;
+    } else {
+      maxcommcutoff *=1.5;
+    }
+    maxcommcutoff += neighbor->skin;
+  }
+  maxcommcutoff = MAX(maxcommcutoff,neighbor->cutneighmax);
+  maxcommcutoff = MAX(maxcommcutoff,cutghostuser);
+
+  return maxcommcutoff;
+}
+
 /* ----------------------------------------------------------------------
    determine which proc owns atom with coord x[3] based on current decomp
    x will be in box (orthogonal) or lamda coords (triclinic)
@@ -963,11 +999,6 @@ rendezvous_all2all(int n, char *inbuf, int insize, int inorder, int *procs,
     return 0;    // all nout_rvous are 0, no 2nd irregular
   }
 
-
-
-
-
-
   // create procs and outbuf for All2all if necesary
 
   if (!outorder) {
diff --git a/src/comm.h b/src/comm.h
index 90a215b4a6..860912a7d2 100644
--- a/src/comm.h
+++ b/src/comm.h
@@ -70,6 +70,8 @@ class Comm : protected Pointers {
   void set_processors(int, char **);      // set 3d processor grid attributes
   virtual void set_proc_grid(int outflag = 1); // setup 3d grid of procs
 
+  double get_comm_cutoff();     // determine communication cutoff
+
   virtual void setup() = 0;                      // setup 3d comm pattern
   virtual void forward_comm(int dummy = 0) = 0;  // forward comm of atom coords
   virtual void reverse_comm() = 0;               // reverse comm of forces
diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp
index eb53f89746..a9ce64399f 100644
--- a/src/comm_brick.cpp
+++ b/src/comm_brick.cpp
@@ -175,7 +175,7 @@ void CommBrick::setup()
   int ntypes = atom->ntypes;
   double *prd,*sublo,*subhi;
 
-  double cut = MAX(neighbor->cutneighmax,cutghostuser);
+  double cut = get_comm_cutoff();
   if ((cut == 0.0) && (me == 0))
     error->warning(FLERR,"Communication cutoff is 0.0. No ghost atoms "
                    "will be generated. Atoms may get lost.");
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index 9d4c446057..2558559cf7 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -157,7 +157,7 @@ void CommTiled::setup()
   // set cutoff for comm forward and comm reverse
   // check that cutoff < any periodic box length
 
-  double cut = MAX(neighbor->cutneighmax,cutghostuser);
+  double cut = get_comm_cutoff();
   if ((cut == 0.0) && (me == 0))
     error->warning(FLERR,"Communication cutoff is 0.0. No ghost atoms "
                    "will be generated. Atoms may get lost.");
diff --git a/src/info.cpp b/src/info.cpp
index 25b9879408..74cbe6556f 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -366,7 +366,7 @@ void Info::command(int narg, char **arg)
     if (comm->mode == 0) {
       fprintf(out,"Communication mode = single\n");
       fprintf(out,"Communication cutoff = %g\n",
-              MAX(comm->cutghostuser,neighbor->cutneighmax));
+              comm->get_comm_cutoff());
     }
 
     if (comm->mode == 1) {
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 9964b23b60..0382624198 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -35,7 +35,6 @@
 #include "comm.h"
 #include "force.h"
 #include "pair.h"
-#include "bond.h"
 #include "domain.h"
 #include "group.h"
 #include "modify.h"
@@ -277,31 +276,6 @@ void Neighbor::init()
   // cutneigh = force cutoff + skin if cutforce > 0, else cutneigh = 0
   // cutneighghost = pair cutghost if it requests it, else same as cutneigh
 
-  // also consider bonded interactions for estimating the the neighborlist
-  // and communication cutoff. we use the 1.5x the bond equilibrium distance
-  // as cutoff, if only a bond style exists. if also an angle style exists we
-  // multiply by 2.5, for dihedral or improper we multiply by 3.5. (1,2, or 3
-  // bonds plus half a bond length total stretch).
-  // this plus "skin" will become the default communication cutoff, if no
-  // pair style is defined. otherwise the maximum of the largest pairwise
-  // cutoff of this is used.
-
-  double maxbondcutoff = 0.0;
-  if (force->bond) {
-    n = atom->nbondtypes;
-    for (i = 1; i <= n; ++i) {
-       double bondcutoff = force->bond->equilibrium_distance(i);
-       maxbondcutoff = MAX(bondcutoff,maxbondcutoff);
-    }
-    if (force->dihedral || force->improper) {
-      maxbondcutoff *= 3.5;
-    } else if (force->angle) {
-      maxbondcutoff *=2.5;
-    } else {
-      maxbondcutoff *=1.5;
-    }
-  }
-
   triggersq = 0.25*skin*skin;
   boxcheck = 0;
   if (domain->box_change && (domain->xperiodic || domain->yperiodic ||
@@ -319,7 +293,7 @@ void Neighbor::init()
 
   double cutoff,delta,cut;
   cutneighmin = BIG;
-  cutneighmax = maxbondcutoff;
+  cutneighmax = 0.0;
 
   for (i = 1; i <= n; i++) {
     cuttype[i] = cuttypesq[i] = 0.0;

From d08477cc5f152f9fe8e2d916a9548aac798b75c9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2019 17:49:00 -0400
Subject: [PATCH 538/760] print warning, when explicitly specified
 communication cutoff is increased

---
 src/comm.cpp | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/comm.cpp b/src/comm.cpp
index 3b4029e7d3..4e605808af 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -617,6 +617,11 @@ double Comm::get_comm_cutoff()
   }
   maxcommcutoff = MAX(maxcommcutoff,neighbor->cutneighmax);
   maxcommcutoff = MAX(maxcommcutoff,cutghostuser);
+  if ((me == 0) && (cutghostuser > 0.0) && (maxcommcutoff > cutghostuser)) {
+    char mesg[128];
+    snprintf(mesg,128,"Communication cutoff is changed to %g",maxcommcutoff);
+    error->warning(FLERR,mesg);
+  }
 
   return maxcommcutoff;
 }

From b5a066ecd023495b252f3dfab7a8aedce0ac77bc Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 24 Jul 2019 21:08:08 -0500
Subject: [PATCH 539/760] Better error checking for kim_init log.cite behavior

---
 src/KIM/kim_init.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index 5fb6748427..83638f3428 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -486,7 +486,7 @@ void KimInit::write_log_cite(char * model_name)
 
     if (0 == strncmp("kimcite",fileName,7))
     {
-      if (lmp->citeme) lmp->citeme->add(fileString);
+      if ((lmp->citeme) && (availableAsString)) lmp->citeme->add(fileString);
     }
   }
 

From aec43304f4b71efba11471450b078d6ccff65573 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Thu, 25 Jul 2019 11:02:51 +0200
Subject: [PATCH 540/760] Add files via upload

tex file with the equations for the shape parameters
---
 doc/src/Eqs/compute_shape_parameters.tex | 12 ++++++++++++
 1 file changed, 12 insertions(+)
 create mode 100644 doc/src/Eqs/compute_shape_parameters.tex

diff --git a/doc/src/Eqs/compute_shape_parameters.tex b/doc/src/Eqs/compute_shape_parameters.tex
new file mode 100644
index 0000000000..af7a6777f6
--- /dev/null
+++ b/doc/src/Eqs/compute_shape_parameters.tex
@@ -0,0 +1,12 @@
+\documentstyle[12pt]{article}
+
+\begin{document}
+
+\begin{eqnarray*}
+ c = l_z - 0.5(l_y+l_x) \\
+ b = l_y - l_x \\
+ k = \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2} 
+\end{eqnarray*}
+
+\end{document}
+

From 0be034ea46cb1013fcb04d23c343d50eb887a649 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Thu, 25 Jul 2019 11:03:41 +0200
Subject: [PATCH 541/760] Add files via upload

txt file with the documentation of the new compute style
---
 doc/src/compute_gyration_shape.txt | 86 ++++++++++++++++++++++++++++++
 1 file changed, 86 insertions(+)
 create mode 100644 doc/src/compute_gyration_shape.txt

diff --git a/doc/src/compute_gyration_shape.txt b/doc/src/compute_gyration_shape.txt
new file mode 100644
index 0000000000..b9b62cfaa7
--- /dev/null
+++ b/doc/src/compute_gyration_shape.txt
@@ -0,0 +1,86 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+compute gyration/shape command :h3
+
+[Syntax:]
+
+compute ID group-ID gyration computeID :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+gyration/shape = style name of this compute command
+computeID = ID of "compute gyration"_compute_gyration.html command :ul
+
+[Examples:]
+
+compute 1 molecule gyration/shape pe :pre
+
+[Description:]
+
+Define a computation that calculates the eigenvalues of the gyration tensor of a
+group of atoms and three shape parameters. The computation includes all effects 
+due to atoms passing thru periodic boundaries.
+
+The three computed shape parameters are the asphericity, b, the acylindricity, c, 
+and the relative shape anisotropy, k:
+
+:c,image(Eqs/compute_shape_parameters.jpg)
+
+where lx ≤ ly ≤ lz are the three eigenvalues of the gyration tensor.
+The asphericity  is always non-negative and zero only when the three principal 
+moments are equal. This zero condition is met when the distribution of particles 
+is spherically symmetric (hence the name asphericity) but also whenever the particle
+ distribution is symmetric with respect to the three coordinate axes, e.g., 
+when the particles are distributed uniformly on a cube, tetrahedron or other Platonic 
+solid. The acylindricity is always non-negative and zero only when the two principal 
+moments are equal. This zero condition is met when the distribution of particles is 
+cylindrically symmetric (hence the name, acylindricity), but also whenever the particle 
+distribution is symmetric with respect to the two coordinate axes, e.g., when the 
+particles are distributed uniformly on a regular prism. the relative shape anisotropy 
+is bounded between zero (if all points are spherically symmetric) and one 
+(if all points lie on a line).
+
+NOTE: The coordinates of an atom contribute to the gyration tensor in 
+"unwrapped" form, by using the image flags associated with each atom.  
+See the "dump custom"_dump.html command for a discussion of "unwrapped" 
+coordinates. See the Atoms section of the "read_data"_read_data.html 
+command for a discussion of image flags and how they are set for each 
+atom.  You can reset the image flags (e.g. to 0) before invoking this 
+compute by using the "set image"_set.html command.
+
+[Output info:]
+
+This compute calculates a global vector of
+length 6, which can be accessed by indices 1-6. The first three values are the 
+eigenvalues of the gyration tensor followed by the asphericity, the acylindricity
+and the relative shape anisotropy.  The computed values can be used by any command 
+that uses global  vector values from a compute as input.  See the "Howto
+output"_Howto_output.html doc page for an overview of LAMMPS output
+options.
+
+The vector values calculated by this compute are
+"intensive".  The first five vector values will be in
+distance^2 "units"_units.html while the sixth one is dimensionless.
+
+[Restrictions:] 
+
+This compute is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the "Build
+package"_Build_package.html doc page for more info.
+
+[Related commands:]
+
+"compute gyration"_compute_gyration.html
+
+[Default:] none
+
+:line
+
+:link(Theodorou)
+[(Theodorou)] Theodorou, Suter, Macromolecules, 18, 1206 (1985).
+

From 1cebc5516e1093f21f7f87e345a27c51cf2b4355 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Thu, 25 Jul 2019 11:05:35 +0200
Subject: [PATCH 542/760] Update README

Adding my e-mail to README
---
 src/USER-MISC/README | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index 219e19673d..c5b9353415 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -30,6 +30,7 @@ compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007
 compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013
 compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017
 compute entropy/atom, Pablo Piaggi (EPFL), pablo.piaggi at epfl.ch, 15 June 2018
+compute gyration/shape, Evangelos Voyiatzis, evoyiatzis at gmail.com, 25 July 2019
 compute pressure/cylinder, Cody K. Addington (NCSU), , 2 Oct 2018
 compute stress/mop, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18
 compute stress/mop/profile, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18

From 6e9252c8475f3c328e6df45a19f45dd7d0daae35 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Thu, 25 Jul 2019 11:10:36 +0200
Subject: [PATCH 543/760] Add files via upload

The actual source code for the new compute
---
 src/USER-MISC/compute_gyration.cpp     | 115 +++++++++++++++++++++++++
 src/USER-MISC/compute_gyration_shape.h |  53 ++++++++++++
 2 files changed, 168 insertions(+)
 create mode 100644 src/USER-MISC/compute_gyration.cpp
 create mode 100644 src/USER-MISC/compute_gyration_shape.h

diff --git a/src/USER-MISC/compute_gyration.cpp b/src/USER-MISC/compute_gyration.cpp
new file mode 100644
index 0000000000..f8d19853e0
--- /dev/null
+++ b/src/USER-MISC/compute_gyration.cpp
@@ -0,0 +1,115 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include "compute_gyration.h"
+#include "update.h"
+#include "atom.h"
+#include "group.h"
+#include "domain.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeGyration::ComputeGyration(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal compute gyration command");
+
+  scalar_flag = vector_flag = 1;
+  size_vector = 6;
+  extscalar = 0;
+  extvector = 0;
+
+  vector = new double[6];
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeGyration::~ComputeGyration()
+{
+  delete [] vector;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeGyration::init()
+{
+  masstotal = group->mass(igroup);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double ComputeGyration::compute_scalar()
+{
+  invoked_scalar = update->ntimestep;
+
+  double xcm[3];
+  if (group->dynamic[igroup]) masstotal = group->mass(igroup);
+  group->xcm(igroup,masstotal,xcm);
+  scalar = group->gyration(igroup,masstotal,xcm);
+  return scalar;
+}
+
+/* ----------------------------------------------------------------------
+   compute the radius-of-gyration tensor of group of atoms
+   around center-of-mass cm
+   must unwrap atoms to compute Rg tensor correctly
+------------------------------------------------------------------------- */
+
+void ComputeGyration::compute_vector()
+{
+  invoked_vector = update->ntimestep;
+
+  double xcm[3];
+  group->xcm(igroup,masstotal,xcm);
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  imageint *image = atom->image;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+
+  double dx,dy,dz,massone;
+  double unwrap[3];
+
+  double rg[6];
+  rg[0] = rg[1] = rg[2] = rg[3] = rg[4] = rg[5] = 0.0;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+
+      domain->unmap(x[i],image[i],unwrap);
+      dx = unwrap[0] - xcm[0];
+      dy = unwrap[1] - xcm[1];
+      dz = unwrap[2] - xcm[2];
+
+      rg[0] += dx*dx * massone;
+      rg[1] += dy*dy * massone;
+      rg[2] += dz*dz * massone;
+      rg[3] += dx*dy * massone;
+      rg[4] += dx*dz * massone;
+      rg[5] += dy*dz * massone;
+    }
+  MPI_Allreduce(rg,vector,6,MPI_DOUBLE,MPI_SUM,world);
+
+  if (masstotal > 0.0)
+    for (int i = 0; i < 6; i++)
+      vector[i] /= masstotal;
+}
diff --git a/src/USER-MISC/compute_gyration_shape.h b/src/USER-MISC/compute_gyration_shape.h
new file mode 100644
index 0000000000..1b39dd2e38
--- /dev/null
+++ b/src/USER-MISC/compute_gyration_shape.h
@@ -0,0 +1,53 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(gyration/shape,ComputeGyrationShape)
+
+#else
+
+#ifndef LMP_COMPUTE_GYRATION_SHAPE_H
+#define LMP_COMPUTE_GYRATION_SHAPE_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeGyrationShape : public Compute {
+ public:
+  char *id_gyration;              // fields accessed by other classes
+
+  ComputeGyrationShape(class LAMMPS *, int, char **);
+  ~ComputeGyrationShape();
+  void init();
+  void compute_vector();
+
+ private:
+  class Compute *c_gyration;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/

From 6710cc40527519efae40c349ec468cb4cc133dd3 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Thu, 25 Jul 2019 11:44:43 +0200
Subject: [PATCH 544/760] cpp file for the compute command

The right file with the cpp code
---
 src/USER-MISC/compute_gyration_shape.cpp | 133 +++++++++++++++++++++++
 1 file changed, 133 insertions(+)
 create mode 100644 src/USER-MISC/compute_gyration_shape.cpp

diff --git a/src/USER-MISC/compute_gyration_shape.cpp b/src/USER-MISC/compute_gyration_shape.cpp
new file mode 100644
index 0000000000..0e566e671f
--- /dev/null
+++ b/src/USER-MISC/compute_gyration_shape.cpp
@@ -0,0 +1,133 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ *    Contributing author:  Evangelos Voyiatzis (Royal DSM)
+ * ------------------------------------------------------------------------- */
+
+
+#include <cmath>
+#include <cstring>
+#include "compute_gyration_shape.h"
+#include "math_extra.h"
+#include "update.h"
+#include "atom.h"
+#include "group.h"
+#include "domain.h"
+#include "error.h"
+#include "modify.h"
+#include "compute.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeGyrationShape::ComputeGyrationShape(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg), id_gyration(NULL)
+{
+  if (narg != 4) error->all(FLERR,"Illegal compute gyration/shape command");
+
+  vector_flag = 1;
+  size_vector = 6;
+  extscalar = 0;
+  extvector = 0;
+
+  // ID of compute gyration 
+  int n = strlen(arg[3]) + 1;
+  id_gyration = new char[n];
+  strcpy(id_gyration,arg[3]);
+
+  init();
+
+  vector = new double[6];
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeGyrationShape::~ComputeGyrationShape()
+{
+  delete [] id_gyration;
+  delete [] vector;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeGyrationShape::init()
+{
+  // check that the compute gyration command exist
+  int icompute = modify->find_compute(id_gyration);
+  if (icompute < 0)
+    error->all(FLERR,"Compute gyration does not exist for compute gyration/shape");
+
+  // check the id_gyration corresponds really to a compute gyration command
+  c_gyration = (Compute *) modify->compute[icompute];
+  if (strcmp(c_gyration->style,"gyration") != 0)
+    error->all(FLERR,"Compute gyration/shape does not use gyration compute");
+}
+
+/* ----------------------------------------------------------------------
+   compute shape parameters based on the eigenvalues of the gyration tensor of group of atoms
+------------------------------------------------------------------------- */
+
+void ComputeGyrationShape::compute_vector()
+{
+  invoked_vector = update->ntimestep;
+
+  // get the gyration tensor from the compute gyration
+  int icompute = modify->find_compute(id_gyration);
+  Compute *compute = modify->compute[icompute];
+  compute->compute_vector();
+  double *gyration_tensor = compute->vector;
+
+  // call the function for the calculation of the eigenvalues
+  double ione[3][3], evalues[3], evectors[3][3];
+
+  ione[0][0] = gyration_tensor[0];
+  ione[1][1] = gyration_tensor[1];
+  ione[2][2] = gyration_tensor[2];
+  ione[0][1] = ione[1][0] = gyration_tensor[3];
+  ione[1][2] = ione[2][1] = gyration_tensor[4];
+  ione[0][2] = ione[2][0] = gyration_tensor[5];
+
+  int ierror = MathExtra::jacobi(ione,evalues,evectors);
+  if (ierror) error->all(FLERR, "Insufficient Jacobi rotations for gyration/shape");
+
+  // sort the eigenvalues according to their size with bubble sort
+  double t;
+  for (int i = 0; i < 3; i++) {
+    for (int j = 0; j < 2-i; j++) {
+      if (fabs(evalues[j]) < fabs(evalues[j+1])) {
+        t = evalues[j];
+        evalues[j] = evalues[j+1];
+        evalues[j+1] = t;
+      }
+    }
+  }
+
+  // compute the shape parameters of the gyration tensor
+  double sq_eigen_x = pow(evalues[0], 2);
+  double sq_eigen_y = pow(evalues[1], 2);
+  double sq_eigen_z = pow(evalues[2], 2);
+
+  double nominator = pow(sq_eigen_x, 2) + pow(sq_eigen_y, 2) + pow(sq_eigen_z, 2);
+  double denominator = pow(sq_eigen_x+sq_eigen_y+sq_eigen_z, 2);
+
+  vector[0] = evalues[0];
+  vector[1] = evalues[1];
+  vector[2] = evalues[2];
+  vector[3] = sq_eigen_z - 0.5*(sq_eigen_x + sq_eigen_y);
+  vector[4] = sq_eigen_y - sq_eigen_x;
+  vector[5] = 0.5*(3*nominator/denominator -1);
+
+}
+

From 114a754a72b19eec8e3aa28ce328018263530577 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Thu, 25 Jul 2019 11:48:04 +0200
Subject: [PATCH 545/760] Delete compute_gyration.cpp

It is not part of the new compute style
---
 src/USER-MISC/compute_gyration.cpp | 115 -----------------------------
 1 file changed, 115 deletions(-)
 delete mode 100644 src/USER-MISC/compute_gyration.cpp

diff --git a/src/USER-MISC/compute_gyration.cpp b/src/USER-MISC/compute_gyration.cpp
deleted file mode 100644
index f8d19853e0..0000000000
--- a/src/USER-MISC/compute_gyration.cpp
+++ /dev/null
@@ -1,115 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include <cmath>
-#include "compute_gyration.h"
-#include "update.h"
-#include "atom.h"
-#include "group.h"
-#include "domain.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-ComputeGyration::ComputeGyration(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
-{
-  if (narg != 3) error->all(FLERR,"Illegal compute gyration command");
-
-  scalar_flag = vector_flag = 1;
-  size_vector = 6;
-  extscalar = 0;
-  extvector = 0;
-
-  vector = new double[6];
-}
-
-/* ---------------------------------------------------------------------- */
-
-ComputeGyration::~ComputeGyration()
-{
-  delete [] vector;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeGyration::init()
-{
-  masstotal = group->mass(igroup);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double ComputeGyration::compute_scalar()
-{
-  invoked_scalar = update->ntimestep;
-
-  double xcm[3];
-  if (group->dynamic[igroup]) masstotal = group->mass(igroup);
-  group->xcm(igroup,masstotal,xcm);
-  scalar = group->gyration(igroup,masstotal,xcm);
-  return scalar;
-}
-
-/* ----------------------------------------------------------------------
-   compute the radius-of-gyration tensor of group of atoms
-   around center-of-mass cm
-   must unwrap atoms to compute Rg tensor correctly
-------------------------------------------------------------------------- */
-
-void ComputeGyration::compute_vector()
-{
-  invoked_vector = update->ntimestep;
-
-  double xcm[3];
-  group->xcm(igroup,masstotal,xcm);
-
-  double **x = atom->x;
-  int *mask = atom->mask;
-  int *type = atom->type;
-  imageint *image = atom->image;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
-  int nlocal = atom->nlocal;
-
-  double dx,dy,dz,massone;
-  double unwrap[3];
-
-  double rg[6];
-  rg[0] = rg[1] = rg[2] = rg[3] = rg[4] = rg[5] = 0.0;
-
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-
-      domain->unmap(x[i],image[i],unwrap);
-      dx = unwrap[0] - xcm[0];
-      dy = unwrap[1] - xcm[1];
-      dz = unwrap[2] - xcm[2];
-
-      rg[0] += dx*dx * massone;
-      rg[1] += dy*dy * massone;
-      rg[2] += dz*dz * massone;
-      rg[3] += dx*dy * massone;
-      rg[4] += dx*dz * massone;
-      rg[5] += dy*dz * massone;
-    }
-  MPI_Allreduce(rg,vector,6,MPI_DOUBLE,MPI_SUM,world);
-
-  if (masstotal > 0.0)
-    for (int i = 0; i < 6; i++)
-      vector[i] /= masstotal;
-}

From b1a5444815925197b05a51362c336a61fbd59aaf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2019 07:32:15 -0400
Subject: [PATCH 546/760] add (empty) read/write_restart_settings() functions
 to bond/angle/dihedral/improper base classes

---
 src/angle.h    | 2 ++
 src/bond.h     | 2 ++
 src/dihedral.h | 2 ++
 src/improper.h | 2 ++
 4 files changed, 8 insertions(+)

diff --git a/src/angle.h b/src/angle.h
index 3d8371242e..ddd12ab7b8 100644
--- a/src/angle.h
+++ b/src/angle.h
@@ -46,6 +46,8 @@ class Angle : protected Pointers {
   virtual double equilibrium_angle(int) = 0;
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
+  virtual void write_restart_settings(FILE *) {};
+  virtual void read_restart_settings(FILE *) {};
   virtual void write_data(FILE *) {}
   virtual double single(int, int, int, int) = 0;
   virtual double memory_usage();
diff --git a/src/bond.h b/src/bond.h
index 8fb7040832..cce94e33a0 100644
--- a/src/bond.h
+++ b/src/bond.h
@@ -48,6 +48,8 @@ class Bond : protected Pointers {
   virtual double equilibrium_distance(int) = 0;
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
+  virtual void write_restart_settings(FILE *) {};
+  virtual void read_restart_settings(FILE *) {};
   virtual void write_data(FILE *) {}
   virtual double single(int, double, int, int, double &) = 0;
   virtual double memory_usage();
diff --git a/src/dihedral.h b/src/dihedral.h
index f1b42008bf..ac3786c40e 100644
--- a/src/dihedral.h
+++ b/src/dihedral.h
@@ -45,6 +45,8 @@ class Dihedral : protected Pointers {
   virtual void coeff(int, char **) = 0;
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
+  virtual void write_restart_settings(FILE *) {};
+  virtual void read_restart_settings(FILE *) {};
   virtual void write_data(FILE *) {}
   virtual double memory_usage();
 
diff --git a/src/improper.h b/src/improper.h
index d940b43a13..876c928d7e 100644
--- a/src/improper.h
+++ b/src/improper.h
@@ -45,6 +45,8 @@ class Improper : protected Pointers {
   virtual void coeff(int, char **) = 0;
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
+  virtual void write_restart_settings(FILE *) {};
+  virtual void read_restart_settings(FILE *) {};
   virtual void write_data(FILE *) {}
   virtual double memory_usage();
 

From 5ca93e3651661bc25514fcdf046a22d88d88549c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2019 07:54:21 -0400
Subject: [PATCH 547/760] move global settings in restart files for table
 styles to restart settings functions

---
 src/MOLECULE/angle_table.cpp         | 25 +++++++++++++++++++++----
 src/MOLECULE/angle_table.h           |  2 ++
 src/MOLECULE/bond_table.cpp          | 25 +++++++++++++++++++++----
 src/MOLECULE/bond_table.h            |  2 ++
 src/USER-MISC/dihedral_table.cpp     | 26 ++++++++++++++++++++++----
 src/USER-MISC/dihedral_table.h       |  2 ++
 src/USER-MISC/dihedral_table_cut.cpp | 21 +++++++++++++++++++--
 src/USER-MISC/dihedral_table_cut.h   |  2 ++
 8 files changed, 91 insertions(+), 14 deletions(-)

diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp
index c18b4c43b0..898ce49be7 100644
--- a/src/MOLECULE/angle_table.cpp
+++ b/src/MOLECULE/angle_table.cpp
@@ -278,8 +278,7 @@ double AngleTable::equilibrium_angle(int i)
 
 void AngleTable::write_restart(FILE *fp)
 {
-  fwrite(&tabstyle,sizeof(int),1,fp);
-  fwrite(&tablength,sizeof(int),1,fp);
+  write_restart_settings(fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -287,6 +286,26 @@ void AngleTable::write_restart(FILE *fp)
  ------------------------------------------------------------------------- */
 
 void AngleTable::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+ ------------------------------------------------------------------------- */
+
+void AngleTable::write_restart_settings(FILE *fp)
+{
+  fwrite(&tabstyle,sizeof(int),1,fp);
+  fwrite(&tablength,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+    proc 0 reads from restart file, bcasts
+ ------------------------------------------------------------------------- */
+
+void AngleTable::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     fread(&tabstyle,sizeof(int),1,fp);
@@ -294,8 +313,6 @@ void AngleTable::read_restart(FILE *fp)
   }
   MPI_Bcast(&tabstyle,1,MPI_INT,0,world);
   MPI_Bcast(&tablength,1,MPI_INT,0,world);
-
-  allocate();
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MOLECULE/angle_table.h b/src/MOLECULE/angle_table.h
index 0088ace39b..81e6c2ed89 100644
--- a/src/MOLECULE/angle_table.h
+++ b/src/MOLECULE/angle_table.h
@@ -35,6 +35,8 @@ class AngleTable : public Angle {
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
   double single(int, int, int, int);
 
  protected:
diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp
index 10851774d7..170afc27f0 100644
--- a/src/MOLECULE/bond_table.cpp
+++ b/src/MOLECULE/bond_table.cpp
@@ -222,8 +222,7 @@ double BondTable::equilibrium_distance(int i)
 
 void BondTable::write_restart(FILE *fp)
 {
-  fwrite(&tabstyle,sizeof(int),1,fp);
-  fwrite(&tablength,sizeof(int),1,fp);
+  write_restart_settings(fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -231,6 +230,26 @@ void BondTable::write_restart(FILE *fp)
  ------------------------------------------------------------------------- */
 
 void BondTable::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+ ------------------------------------------------------------------------- */
+
+void BondTable::write_restart_settings(FILE *fp)
+{
+  fwrite(&tabstyle,sizeof(int),1,fp);
+  fwrite(&tablength,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+    proc 0 reads from restart file, bcasts
+ ------------------------------------------------------------------------- */
+
+void BondTable::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     fread(&tabstyle,sizeof(int),1,fp);
@@ -238,8 +257,6 @@ void BondTable::read_restart(FILE *fp)
   }
   MPI_Bcast(&tabstyle,1,MPI_INT,0,world);
   MPI_Bcast(&tablength,1,MPI_INT,0,world);
-
-  allocate();
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MOLECULE/bond_table.h b/src/MOLECULE/bond_table.h
index 5766239167..5d4f2e8493 100644
--- a/src/MOLECULE/bond_table.h
+++ b/src/MOLECULE/bond_table.h
@@ -35,6 +35,8 @@ class BondTable : public Bond {
   double equilibrium_distance(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
   double single(int, double, int, int, double &);
 
  protected:
diff --git a/src/USER-MISC/dihedral_table.cpp b/src/USER-MISC/dihedral_table.cpp
index a97ae3649f..ce5a32b603 100644
--- a/src/USER-MISC/dihedral_table.cpp
+++ b/src/USER-MISC/dihedral_table.cpp
@@ -1012,8 +1012,7 @@ void DihedralTable::coeff(int narg, char **arg)
 
 void DihedralTable::write_restart(FILE *fp)
 {
-  fwrite(&tabstyle,sizeof(int),1,fp);
-  fwrite(&tablength,sizeof(int),1,fp);
+  write_restart_settings(fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -1021,6 +1020,27 @@ void DihedralTable::write_restart(FILE *fp)
  ------------------------------------------------------------------------- */
 
 void DihedralTable::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+}
+
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+ ------------------------------------------------------------------------- */
+
+void DihedralTable::write_restart_settings(FILE *fp)
+{
+  fwrite(&tabstyle,sizeof(int),1,fp);
+  fwrite(&tablength,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+    proc 0 reads from restart file, bcasts
+ ------------------------------------------------------------------------- */
+
+void DihedralTable::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     fread(&tabstyle,sizeof(int),1,fp);
@@ -1029,8 +1049,6 @@ void DihedralTable::read_restart(FILE *fp)
 
   MPI_Bcast(&tabstyle,1,MPI_INT,0,world);
   MPI_Bcast(&tablength,1,MPI_INT,0,world);
-
-  allocate();
 }
 
 
diff --git a/src/USER-MISC/dihedral_table.h b/src/USER-MISC/dihedral_table.h
index 08bd21ba83..a7b8417b48 100644
--- a/src/USER-MISC/dihedral_table.h
+++ b/src/USER-MISC/dihedral_table.h
@@ -36,6 +36,8 @@ class DihedralTable : public Dihedral {
   void coeff(int, char **);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
   double single(int type, int i1, int i2, int i3, int i4);
 
  protected:
diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp
index 18a645cd75..f5c85cc52b 100644
--- a/src/USER-MISC/dihedral_table_cut.cpp
+++ b/src/USER-MISC/dihedral_table_cut.cpp
@@ -1003,8 +1003,7 @@ void DihedralTableCut::coeff(int narg, char **arg)
 
 void DihedralTableCut::write_restart(FILE *fp)
 {
-  fwrite(&tabstyle,sizeof(int),1,fp);
-  fwrite(&tablength,sizeof(int),1,fp);
+  write_restart_settings(fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -1013,8 +1012,26 @@ void DihedralTableCut::write_restart(FILE *fp)
 
 void DihedralTableCut::read_restart(FILE *fp)
 {
+  read_restart_settings(fp);
   allocate();
+}
 
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void DihedralTableCut::write_restart_settings(FILE *fp)
+{
+  fwrite(&tabstyle,sizeof(int),1,fp);
+  fwrite(&tablength,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void DihedralTableCut::read_restart_settings(FILE *fp)
+{
   if (comm->me == 0) {
     fread(&tabstyle,sizeof(int),1,fp);
     fread(&tablength,sizeof(int),1,fp);
diff --git a/src/USER-MISC/dihedral_table_cut.h b/src/USER-MISC/dihedral_table_cut.h
index dd645bedda..b07e925f08 100644
--- a/src/USER-MISC/dihedral_table_cut.h
+++ b/src/USER-MISC/dihedral_table_cut.h
@@ -33,6 +33,8 @@ class DihedralTableCut : public Dihedral {
   void coeff(int, char **);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
 
  protected:
   double *aat_k,*aat_theta0_1,*aat_theta0_2;

From f86d2c99346b66f27a036e694251ac77b40d0796 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2019 07:55:39 -0400
Subject: [PATCH 548/760] read/write settings in restart files for bonded
 hybrid styles

this allows to properly restart table styles, which require
additional settings unlike all other bonded styles.
---
 src/angle_hybrid.cpp    | 2 ++
 src/bond_hybrid.cpp     | 2 ++
 src/dihedral_hybrid.cpp | 2 ++
 src/improper_hybrid.cpp | 2 ++
 src/pair.h              | 2 +-
 5 files changed, 9 insertions(+), 1 deletion(-)

diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp
index 6afa7413b2..d6c616fae4 100644
--- a/src/angle_hybrid.cpp
+++ b/src/angle_hybrid.cpp
@@ -324,6 +324,7 @@ void AngleHybrid::write_restart(FILE *fp)
     n = strlen(keywords[m]) + 1;
     fwrite(&n,sizeof(int),1,fp);
     fwrite(keywords[m],sizeof(char),n,fp);
+    styles[m]->write_restart_settings(fp);
   }
 }
 
@@ -349,6 +350,7 @@ void AngleHybrid::read_restart(FILE *fp)
     if (me == 0) fread(keywords[m],sizeof(char),n,fp);
     MPI_Bcast(keywords[m],n,MPI_CHAR,0,world);
     styles[m] = force->new_angle(keywords[m],0,dummy);
+    styles[m]->read_restart_settings(fp);
   }
 }
 
diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp
index 65609b4b6e..1527943dc7 100644
--- a/src/bond_hybrid.cpp
+++ b/src/bond_hybrid.cpp
@@ -325,6 +325,7 @@ void BondHybrid::write_restart(FILE *fp)
     n = strlen(keywords[m]) + 1;
     fwrite(&n,sizeof(int),1,fp);
     fwrite(keywords[m],sizeof(char),n,fp);
+    styles[m]->write_restart_settings(fp);
   }
 }
 
@@ -350,6 +351,7 @@ void BondHybrid::read_restart(FILE *fp)
     if (me == 0) fread(keywords[m],sizeof(char),n,fp);
     MPI_Bcast(keywords[m],n,MPI_CHAR,0,world);
     styles[m] = force->new_bond(keywords[m],0,dummy);
+    styles[m]->read_restart_settings(fp);
   }
 }
 
diff --git a/src/dihedral_hybrid.cpp b/src/dihedral_hybrid.cpp
index f3e4823d53..8908139bdc 100644
--- a/src/dihedral_hybrid.cpp
+++ b/src/dihedral_hybrid.cpp
@@ -309,6 +309,7 @@ void DihedralHybrid::write_restart(FILE *fp)
     n = strlen(keywords[m]) + 1;
     fwrite(&n,sizeof(int),1,fp);
     fwrite(keywords[m],sizeof(char),n,fp);
+    styles[m]->write_restart_settings(fp);
   }
 }
 
@@ -334,6 +335,7 @@ void DihedralHybrid::read_restart(FILE *fp)
     if (me == 0) fread(keywords[m],sizeof(char),n,fp);
     MPI_Bcast(keywords[m],n,MPI_CHAR,0,world);
     styles[m] = force->new_dihedral(keywords[m],0,dummy);
+    styles[m]->read_restart_settings(fp);
   }
 }
 
diff --git a/src/improper_hybrid.cpp b/src/improper_hybrid.cpp
index 5fdcb42a96..174f54907e 100644
--- a/src/improper_hybrid.cpp
+++ b/src/improper_hybrid.cpp
@@ -306,6 +306,7 @@ void ImproperHybrid::write_restart(FILE *fp)
     n = strlen(keywords[m]) + 1;
     fwrite(&n,sizeof(int),1,fp);
     fwrite(keywords[m],sizeof(char),n,fp);
+    styles[m]->write_restart_settings(fp);
   }
 }
 
@@ -331,6 +332,7 @@ void ImproperHybrid::read_restart(FILE *fp)
     if (me == 0) fread(keywords[m],sizeof(char),n,fp);
     MPI_Bcast(keywords[m],n,MPI_CHAR,0,world);
     styles[m] = force->new_improper(keywords[m],0,dummy);
+    styles[m]->read_restart_settings(fp);
   }
 }
 
diff --git a/src/pair.h b/src/pair.h
index 7481514dae..bad2b83c74 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -61,7 +61,7 @@ class Pair : protected Pointers {
   int dispersionflag;            // 1 if compatible with LJ/dispersion solver
   int tip4pflag;                 // 1 if compatible with TIP4P solver
   int dipoleflag;                // 1 if compatible with dipole solver
-  int spinflag;			 // 1 if compatible with spin solver
+  int spinflag;                  // 1 if compatible with spin solver
   int reinitflag;                // 1 if compatible with fix adapt and alike
 
   int tail_flag;                 // pair_modify flag for LJ tail correction

From 18730e0f923813ebc5f0a6266e4996bd25408eb0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2019 08:15:18 -0400
Subject: [PATCH 549/760] add documentation for the need to respecify coeff
 commands for bonded table styles

---
 doc/src/angle_table.txt        | 10 ++++++++++
 doc/src/bond_table.txt         | 10 ++++++++++
 doc/src/dihedral_table.txt     | 10 ++++++++++
 doc/src/dihedral_table_cut.txt | 10 ++++++++++
 4 files changed, 40 insertions(+)

diff --git a/doc/src/angle_table.txt b/doc/src/angle_table.txt
index 6b9187e512..61c987f587 100644
--- a/doc/src/angle_table.txt
+++ b/doc/src/angle_table.txt
@@ -143,6 +143,16 @@ instructions on how to use the accelerated styles effectively.
 
 :line
 
+[Restart info:]
+
+This angle style writes the settings for the "angle_style table"
+command to "binary restart files"_restart.html, so a angle_style
+command does not need to specified in an input script that reads a
+restart file.  However, the coefficient information is not stored in
+the restart file, since it is tabulated in the potential files.  Thus,
+angle_coeff commands do need to be specified in the restart input
+script.
+
 [Restrictions:]
 
 This angle style can only be used if LAMMPS was built with the
diff --git a/doc/src/bond_table.txt b/doc/src/bond_table.txt
index fbf6eb5815..7235214af0 100644
--- a/doc/src/bond_table.txt
+++ b/doc/src/bond_table.txt
@@ -140,6 +140,16 @@ instructions on how to use the accelerated styles effectively.
 
 :line
 
+[Restart info:]
+
+This bond style writes the settings for the "bond_style table"
+command to "binary restart files"_restart.html, so a bond_style
+command does not need to specified in an input script that reads a
+restart file.  However, the coefficient information is not stored in
+the restart file, since it is tabulated in the potential files.  Thus,
+bond_coeff commands do need to be specified in the restart input
+script.
+
 [Restrictions:]
 
 This bond style can only be used if LAMMPS was built with the MOLECULE
diff --git a/doc/src/dihedral_table.txt b/doc/src/dihedral_table.txt
index 3f679f5709..b3cfd37570 100644
--- a/doc/src/dihedral_table.txt
+++ b/doc/src/dihedral_table.txt
@@ -191,6 +191,16 @@ switch"_Run_options.html when you invoke LAMMPS, or you can use the
 See the "Speed packages"_Speed_packages.html doc page for more
 instructions on how to use the accelerated styles effectively.
 
+[Restart info:]
+
+This dihedral style writes the settings for the "dihedral_style table"
+command to "binary restart files"_restart.html, so a dihedral_style
+command does not need to specified in an input script that reads a
+restart file.  However, the coefficient information is not stored in
+the restart file, since it is tabulated in the potential files.  Thus,
+dihedral_coeff commands do need to be specified in the restart input
+script.
+
 [Restrictions:]
 
 This dihedral style can only be used if LAMMPS was built with the
diff --git a/doc/src/dihedral_table_cut.txt b/doc/src/dihedral_table_cut.txt
index b72f34e36e..560f5375a7 100644
--- a/doc/src/dihedral_table_cut.txt
+++ b/doc/src/dihedral_table_cut.txt
@@ -189,6 +189,16 @@ Note that one file can contain many sections, each with a tabulated
 potential. LAMMPS reads the file section by section until it finds one
 that matches the specified keyword.
 
+[Restart info:]
+
+This dihedral style writes the settings for the "dihedral_style table/cut"
+command to "binary restart files"_restart.html, so a dihedral_style
+command does not need to specified in an input script that reads a
+restart file.  However, the coefficient information is not stored in
+the restart file, since it is tabulated in the potential files.  Thus,
+dihedral_coeff commands do need to be specified in the restart input
+script.
+
 [Restrictions:]
 
 This dihedral style can only be used if LAMMPS was built with the

From 4586fd50af7143b7349399ceee2ac7629af7a0ec Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2019 08:33:21 -0400
Subject: [PATCH 550/760] adjust logic for choosing the communication cutoff to
 requests from @sjplimp

limit cases where warning about adjusting the comm cutoff is printed.
---
 src/comm.cpp | 53 ++++++++++++++++++++++++++++++++--------------------
 1 file changed, 33 insertions(+), 20 deletions(-)

diff --git a/src/comm.cpp b/src/comm.cpp
index 4e605808af..ae2715f0fd 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -588,39 +588,52 @@ void Comm::set_proc_grid(int outflag)
 
 /* ----------------------------------------------------------------------
    determine suitable communication cutoff.
-   it is the maximum of the user specified value and estimates based on
-   the maximum neighbor list cutoff and largest bond equilibrium length.
-   we use the 1.5x the bond equilibrium distance as cutoff, if only a
-   bond style exists or only bond and angle styles exists.  If dihedrals
-   or impropers are present we multiply by 2.0. This plus the
-   "neighbor list skin" will become the default communication cutoff, if
-   no pair style is defined and thus avoids all kinds of unexpected behavior
-   for such systems.  If a pair style exists, the result is the maximum of
-   the bond based cutoff and the largest pair cutoff and the user
-   specified communication cutoff.
+   use the larger of the user specified value and the cutoff required
+   by the neighborlist build for pair styles.
+   if bonded interactions exist, apply a heuristic based on the equilibrium
+   bond length (use 1.5x r_bond if no dihedral or improper style exists
+   otherwise 2x r_bond) plus neighbor list skin.
+   if no user specified communication cutoff is given include this
+   heuristic, otherwise ignore it.
+   print a warning, if a user specified communication cutoff is overridden.
 ------------------------------------------------------------------------- */
 
 double Comm::get_comm_cutoff()
 {
   double maxcommcutoff = 0.0;
+  double maxbondcutoff = 0.0;
+
   if (force->bond) {
     int n = atom->nbondtypes;
     for (int i = 1; i <= n; ++i)
-      maxcommcutoff = MAX(maxcommcutoff,force->bond->equilibrium_distance(i));
+      maxbondcutoff = MAX(maxbondcutoff,force->bond->equilibrium_distance(i));
 
     if (force->dihedral || force->improper) {
-      maxcommcutoff *= 2.0;
+      maxbondcutoff *= 2.0;
     } else {
-      maxcommcutoff *=1.5;
+      maxbondcutoff *=1.5;
     }
-    maxcommcutoff += neighbor->skin;
+    maxbondcutoff += neighbor->skin;
   }
-  maxcommcutoff = MAX(maxcommcutoff,neighbor->cutneighmax);
-  maxcommcutoff = MAX(maxcommcutoff,cutghostuser);
-  if ((me == 0) && (cutghostuser > 0.0) && (maxcommcutoff > cutghostuser)) {
-    char mesg[128];
-    snprintf(mesg,128,"Communication cutoff is changed to %g",maxcommcutoff);
-    error->warning(FLERR,mesg);
+
+  // always take the larger of max neighbor list and user specified cutoff
+
+  maxcommcutoff = MAX(cutghostuser,neighbor->cutneighmax);
+
+  // consider cutoff estimate from bond length only if no user specified cutoff
+  
+  if (cutghostuser == 0.0) maxcommcutoff = MAX(maxcommcutoff,maxbondcutoff);
+
+  // print warning if neighborlist cutoff overrides user cutoff or
+  // applied bond based cutoff is larger than neighbor cutoff.
+
+  if (me == 0) {
+    if ( ((cutghostuser > 0.0) && (maxcommcutoff > cutghostuser))
+         || ((cutghostuser == 0.0) && (maxcommcutoff == maxbondcutoff)) ) {
+      char mesg[128];
+      snprintf(mesg,128,"Communication cutoff adjusted to %g",maxcommcutoff);
+      error->warning(FLERR,mesg);
+    }
   }
 
   return maxcommcutoff;

From 183d92cad777efd998981b0b1f3c36752fa9c256 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2019 08:42:48 -0400
Subject: [PATCH 551/760] update comm_modify documentation

---
 doc/src/comm_modify.txt | 9 +++++++++
 1 file changed, 9 insertions(+)

diff --git a/doc/src/comm_modify.txt b/doc/src/comm_modify.txt
index 482259142b..d5f5aecf54 100644
--- a/doc/src/comm_modify.txt
+++ b/doc/src/comm_modify.txt
@@ -72,6 +72,15 @@ greater than the neighbor cutoff, then extra ghost atoms will be acquired.
 If the provided cutoff is smaller, the provided value will be ignored
 and the ghost cutoff is set to the neighbor cutoff. Specifying a
 cutoff value of 0.0 will reset any previous value to the default.
+If bonded interactions exist and equilibrium bond length information is
+available, then also a heuristic based on that bond length (2.0x {r_eq}
+for systems with dihedrals or improper, 1.5x {r_eq} without) plus
+neighbor skin is applied if the communication cutoff is set to its
+default value of 0.0.  This avoids problems for systems without a pair
+style or where the non-bonded cutoff is (much) shorter than the largest
+bond lengths.  A warning message is printed, if a specified
+communication cutoff > 0.0 is overridden or the bond length heuristics
+lead to a larger communication cutoff.
 
 The {cutoff/multi} option is equivalent to {cutoff}, but applies to
 communication mode {multi} instead. Since in this case the communication

From ca291f1015a1606c3f529ad69f42b98697ae9fb7 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Thu, 25 Jul 2019 11:47:56 -0500
Subject: [PATCH 552/760] Update to kim-api-2.1.1

---
 cmake/Modules/Packages/KIM.cmake | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
index 5c0b8e2ee8..1a9dcf83a4 100644
--- a/cmake/Modules/Packages/KIM.cmake
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -21,8 +21,8 @@ if(PKG_KIM)
     enable_language(Fortran)
     include(ExternalProject)
     ExternalProject_Add(kim_build
-      URL https://s3.openkim.org/kim-api/kim-api-2.1.0.txz
-      URL_MD5 9ada58e677a545a1987b1ecb98e39d7e
+      URL https://s3.openkim.org/kim-api/kim-api-2.1.1.txz
+      URL_MD5 ae0ee413e026c6e93d35692db5966fb4
       BINARY_DIR build
       CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
                  -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}

From df139bf32bdcaeddb6a0675167781dd5fc802204 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 25 Jul 2019 11:17:45 -0600
Subject: [PATCH 553/760] Merge in suggestions from PR #1582

---
 src/KOKKOS/kokkos.cpp             |  84 +++++++++++++-------
 src/MAKE/MACHINES/Makefile.lassen | 125 ++++++++++++++++++++++++++++++
 2 files changed, 181 insertions(+), 28 deletions(-)
 create mode 100644 src/MAKE/MACHINES/Makefile.lassen

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 3d1cb419d6..c0a74ca3b0 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -30,32 +30,38 @@
 
 // for detecting CUDA-aware MPI support:
 // the variable int have_cuda_aware
-// - is -1 if CUDA-aware MPI support is unknown
-// - is  0 if no CUDA-aware MPI support available
 // - is  1 if CUDA-aware MPI support is available
+// - is  0 if CUDA-aware MPI support is unavailable
+// - is -1 if CUDA-aware MPI support is unknown
 
 #define CUDA_AWARE_UNKNOWN static int have_cuda_aware = -1;
 
 // OpenMPI supports detecting CUDA-aware MPI as of version 2.0.0
-#if OPEN_MPI
 
+// IBM Spectrum MPI looks like OpenMPI but defines MPIX_CUDA_AWARE_SUPPORT=0
+//  even when CUDA-aware MPI is available, and also has a runtime option
+//  to turn CUDA-aware MPI on/off, so support is unknown
+
+#if (defined OPEN_MPI) && !(defined SPECTRUM_MPI)
 #if (OMPI_MAJOR_VERSION >= 2)
+
 #include <mpi-ext.h>
+
 #if defined(MPIX_CUDA_AWARE_SUPPORT) && MPIX_CUDA_AWARE_SUPPORT
 static int have_cuda_aware = 1;
 #elif defined(MPIX_CUDA_AWARE_SUPPORT) && !MPIX_CUDA_AWARE_SUPPORT
 static int have_cuda_aware = 0;
 #else
 CUDA_AWARE_UNKNOWN
-#endif
+#endif // defined(MPIX_CUDA_AWARE_SUPPORT)
 
 #else // old OpenMPI
 CUDA_AWARE_UNKNOWN
-#endif
+#endif // (OMPI_MAJOR_VERSION >=2)
 
 #else // unknown MPI library
 CUDA_AWARE_UNKNOWN
-#endif
+#endif // OPEN_MPI
 
 #endif // KOKKOS_ENABLE_CUDA
 
@@ -147,29 +153,10 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 #ifdef KOKKOS_ENABLE_CUDA
   if (ngpus <= 0)
     error->all(FLERR,"Kokkos has been compiled for CUDA but no GPUs are requested");
-
-  // check and warn about CUDA-aware MPI availability when using multiple MPI tasks
-
-  int nmpi = 0;
-  MPI_Comm_size(world,&nmpi);
-  if ((nmpi > 1) && (me == 0)) {
-    if ( 1 == have_cuda_aware ) {
-      ; // all good, nothing to warn about
-    } else if ( -1 == have_cuda_aware ) {
-      error->warning(FLERR,"Kokkos with CUDA assumes CUDA-aware MPI is available,"
-                     " but cannot determine if this is the case\n         try"
-                     " '-pk kokkos cuda/aware off' when getting segmentation faults");
-    } else if ( 0 == have_cuda_aware ) {
-      error->warning(FLERR,"CUDA-aware MPI is NOT available, "
-                     "using '-pk kokkos cuda/aware off' by default");
-    } else {
-      ; // should never get here
-    }
-  }
 #endif
 
 #ifndef KOKKOS_ENABLE_SERIAL
-  if (nthreads == 1)
+  if (nthreads == 1 && me == 0)
     error->warning(FLERR,"When using a single thread, the Kokkos Serial backend "
                          "(i.e. Makefile.kokkos_mpi_only) gives better performance "
                          "than the OpenMP backend");
@@ -185,7 +172,11 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   // default settings for package kokkos command
 
   binsize = 0.0;
-  cuda_aware_flag = 1;
+#if KOKKOS_USE_CUDA
+  cuda_aware_flag = 1; 
+#else
+  cuda_aware_flag = 0;
+#endif
   neigh_thread = 0;
   neigh_thread_set = 0;
   neighflag_qeq_set = 0;
@@ -209,9 +200,46 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   }
 
 #ifdef KOKKOS_ENABLE_CUDA
+
+  // check and warn about CUDA-aware MPI availability when using multiple MPI tasks
   // change default only if we can safely detect that CUDA-aware MPI is not available
-  if (0 == have_cuda_aware) cuda_aware_flag = 0;
+
+  int nmpi = 0;
+  MPI_Comm_size(world,&nmpi);
+  if (nmpi > 0) {
+    if (have_cuda_aware == 0) {
+      if (me == 0)
+        error->warning(FLERR,"CUDA-aware MPI is NOT available, "
+                       "using '-pk kokkos cuda/aware off'");
+      cuda_aware_flag = 0;
+    } else if (have_cuda_aware == -1) { // maybe we are dealing with MPICH, MVAPICH2 or some derivative?
+    // MVAPICH2
+#if (defined MPICH) && (defined MVAPICH2_VERSION)
+      char* str;
+      if (!(str = getenv("MV2_ENABLE_CUDA") && (!(strcmp(str,"1") == 0))) {
+        if (me == 0)
+          error->warning(FLERR,"MVAPICH2 'MV2_ENABLE_CUDA' environment variable is not set. Disabling CUDA-aware MPI");
+        cuda_aware_flag = 0;
+      }
+    // pure MPICH or some unsupported MPICH derivative
+#elif (defined MPICH) && !(defined MVAPICH2_VERSION)
+      if (me == 0)
+        error->warning(FLERR,"Detected MPICH. Disabling CUDA-aware MPI");
+      cuda_aware_flag = 0;
+#elif (defined SPECTRUM_MPI)
+  if (me == 0)
+    error->warning(FLERR,"Must use the '-gpu' flag with Spectrum MPI to enable "
+                          "CUDA-aware MPI support");
+#else
+  if (me == 0)
+    error->warning(FLERR,"Kokkos with CUDA assumes CUDA-aware MPI is available,"
+                   " but cannot determine if this is the case\n         try"
+                   " '-pk kokkos cuda/aware off' if getting segmentation faults");
+
 #endif
+    } // if (-1 == have_cuda_aware)
+  } // nmpi > 0
+#endif // KOKKOS_USE_CUDA
 
 #ifdef KILL_KOKKOS_ON_SIGSEGV
   signal(SIGSEGV, my_signal_handler);
diff --git a/src/MAKE/MACHINES/Makefile.lassen b/src/MAKE/MACHINES/Makefile.lassen
new file mode 100644
index 0000000000..669e599e3c
--- /dev/null
+++ b/src/MAKE/MACHINES/Makefile.lassen
@@ -0,0 +1,125 @@
+# lassen_kokkos = KOKKOS/CUDA, V100 GPU and Power9, IBM Spectrum MPI, nvcc compiler with gcc 7.3.1
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
+export MPICH_CXX = $(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
+export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
+CC =		$(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
+CCFLAGS =	-g -O3
+SHFLAGS =	-fPIC
+DEPFLAGS =	-M
+
+LINK =		$(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
+LINKFLAGS =	-g -O3
+LIB = 
+SIZE =		size
+
+ARCHIVE =	ar
+ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
+KOKKOS_DEVICES = Cuda
+KOKKOS_ARCH = Power9,Volta70
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings, all OPTIONAL
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings
+# see possible settings in Section 2.2 (step 4) of manual
+
+LMP_INC =	-DLAMMPS_GZIP
+
+# MPI library
+# see discussion in Section 2.2 (step 5) of manual
+# MPI wrapper compiler/linker can provide this info
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC = -DSPECTRUM_MPI -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -I/usr/tce/packages/spectrum-mpi/spectrum-mpi-rolling-release-gcc-7.3.1/include
+MPI_PATH = 
+MPI_LIB = -L/usr/tce/packages/spectrum-mpi/spectrum-mpi-rolling-release-gcc-7.3.1/lib -lmpi_ibm
+
+# FFT library
+# see discussion in Section 2.2 (step 6) of manaul
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC =    	
+FFT_PATH = 
+FFT_LIB =	
+
+# JPEG and/or PNG library
+# see discussion in Section 2.2 (step 7) of manual
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =       
+JPG_PATH = 	
+JPG_LIB =	
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# do not edit this section
+
+include	Makefile.package.settings
+include	Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
+EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE):	$(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+	$(SIZE) $(EXE)
+
+# Library targets
+
+lib:	$(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+shlib:	$(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
+# Compilation rules
+
+%.o:%.cpp $(EXTRA_CPP_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp $(EXTRA_CPP_DEPENDS)
+	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+%.o:%.cu $(EXTRA_CPP_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+# Individual dependencies
+
+depend : fastdep.exe $(SRC)
+	@./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
+
+fastdep.exe: ../DEPEND/fastdep.c
+	cc -O -o $@ $<
+
+sinclude .depend

From d0b442aca1ca95ed7de518cd79981b153a1fbe23 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 25 Jul 2019 11:25:32 -0600
Subject: [PATCH 554/760] Rename file

---
 src/MAKE/MACHINES/{Makefile.lassen => Makefile.lassen_kokkos} | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 rename src/MAKE/MACHINES/{Makefile.lassen => Makefile.lassen_kokkos} (100%)

diff --git a/src/MAKE/MACHINES/Makefile.lassen b/src/MAKE/MACHINES/Makefile.lassen_kokkos
similarity index 100%
rename from src/MAKE/MACHINES/Makefile.lassen
rename to src/MAKE/MACHINES/Makefile.lassen_kokkos

From 081780706c45560e8f83798ded0c1abd37676e7a Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 25 Jul 2019 12:15:29 -0600
Subject: [PATCH 555/760] Store if comm flags are changed by turning off
 CUDA-aware MPI so they can be restored if using cuda/aware on

---
 src/KOKKOS/kokkos.cpp | 46 +++++++++++++++++++++++++++++++++++--------
 src/KOKKOS/kokkos.h   |  3 +++
 2 files changed, 41 insertions(+), 8 deletions(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index c0a74ca3b0..5e8b63936b 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -74,6 +74,10 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   kokkos_exists = 1;
   lmp->kokkos = this;
 
+  exchange_comm_changed = 0;
+  forward_comm_changed = 0;
+  reverse_comm_changed = 0;
+
   delete memory;
   memory = new MemoryKokkos(lmp);
   memoryKK = (MemoryKokkos*) memory;
@@ -209,8 +213,8 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   if (nmpi > 0) {
     if (have_cuda_aware == 0) {
       if (me == 0)
-        error->warning(FLERR,"CUDA-aware MPI is NOT available, "
-                       "using '-pk kokkos cuda/aware off'");
+        error->warning(FLERR,"Turning off CUDA-aware MPI since it is not detected, "
+                       "use '-pk kokkos cuda/aware on' to override");
       cuda_aware_flag = 0;
     } else if (have_cuda_aware == -1) { // maybe we are dealing with MPICH, MVAPICH2 or some derivative?
     // MVAPICH2
@@ -320,6 +324,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
         exchange_comm_classic = 0;
         exchange_comm_on_host = 0;
       } else error->all(FLERR,"Illegal package kokkos command");
+      exchange_comm_changed = 0;
       iarg += 2;
     } else if (strcmp(arg[iarg],"comm/forward") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
@@ -331,6 +336,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
         forward_comm_classic = 0;
         forward_comm_on_host = 0;
       } else error->all(FLERR,"Illegal package kokkos command");
+      forward_comm_changed = 0;
       iarg += 2;
     } else if (strcmp(arg[iarg],"comm/reverse") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
@@ -342,6 +348,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
         reverse_comm_classic = 0;
         reverse_comm_on_host = 0;
       } else error->all(FLERR,"Illegal package kokkos command");
+      reverse_comm_changed = 0;
       iarg += 2;
     } else if (strcmp(arg[iarg],"cuda/aware") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
@@ -362,12 +369,35 @@ void KokkosLMP::accelerator(int narg, char **arg)
   // if "cuda/aware off" and "comm device", change to "comm host"
 
   if (!cuda_aware_flag) {
-   if (exchange_comm_classic == 0 && exchange_comm_on_host == 0)
-     exchange_comm_on_host = 1;
-   if (forward_comm_classic == 0 && forward_comm_on_host == 0)
-     forward_comm_on_host = 1;
-   if (reverse_comm_classic == 0 && reverse_comm_on_host == 0)
-     reverse_comm_on_host = 1;
+    if (exchange_comm_classic == 0 && exchange_comm_on_host == 0) {
+      exchange_comm_on_host = 1;
+      exchange_comm_changed = 1;
+    }
+    if (forward_comm_classic == 0 && forward_comm_on_host == 0) {
+      forward_comm_on_host = 1;
+      forward_comm_changed = 1;
+    }
+    if (reverse_comm_classic == 0 && reverse_comm_on_host == 0) {
+      reverse_comm_on_host = 1;
+      reverse_comm_changed = 1;
+    }
+  }
+
+  // if "cuda/aware on" and comm flags were changed previously, change them back
+
+  if (cuda_aware_flag) {
+    if (exchange_comm_changed) {
+      exchange_comm_on_host = 0;
+      exchange_comm_changed = 0;
+    }
+    if (forward_comm_changed) {
+      forward_comm_on_host = 0;
+      forward_comm_changed = 0;
+    }
+    if (reverse_comm_changed) {
+      reverse_comm_on_host = 0;
+      reverse_comm_changed = 0;
+    }
   }
 
   // set newton flags
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index 19e6297ea4..b9f1e66c68 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -32,6 +32,9 @@ class KokkosLMP : protected Pointers {
   int exchange_comm_on_host;
   int forward_comm_on_host;
   int reverse_comm_on_host;
+  int exchange_comm_changed;
+  int forward_comm_changed;
+  int reverse_comm_changed;
   int nthreads,ngpus;
   int numa;
   int auto_sync;

From 7c1fedff1887951068d82cb4930cab3afc0e2b48 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 25 Jul 2019 12:30:45 -0600
Subject: [PATCH 556/760] Fix var name

---
 src/KOKKOS/kokkos.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 5e8b63936b..c90e702d7d 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -176,7 +176,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   // default settings for package kokkos command
 
   binsize = 0.0;
-#if KOKKOS_USE_CUDA
+#ifdef KOKKOS_ENABLE_CUDA
   cuda_aware_flag = 1; 
 #else
   cuda_aware_flag = 0;
@@ -243,7 +243,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 #endif
     } // if (-1 == have_cuda_aware)
   } // nmpi > 0
-#endif // KOKKOS_USE_CUDA
+#endif // KOKKOS_ENABLE_CUDA
 
 #ifdef KILL_KOKKOS_ON_SIGSEGV
   signal(SIGSEGV, my_signal_handler);

From ab74bfef20844f81707362224ee990712119f17c Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 25 Jul 2019 12:52:16 -0600
Subject: [PATCH 557/760] Small logic tweak

---
 src/KOKKOS/kokkos.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index c90e702d7d..f6ab8f5916 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -42,7 +42,7 @@
 //  even when CUDA-aware MPI is available, and also has a runtime option
 //  to turn CUDA-aware MPI on/off, so support is unknown
 
-#if (defined OPEN_MPI) && !(defined SPECTRUM_MPI)
+#if (OPEN_MPI) && !(defined SPECTRUM_MPI)
 #if (OMPI_MAJOR_VERSION >= 2)
 
 #include <mpi-ext.h>

From fadb40051ba753d6534d7f6d128dc3eb1e00fe69 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Thu, 25 Jul 2019 14:03:35 -0500
Subject: [PATCH 558/760] Update kim_query & clear and update examples/kim

---
 ....kim.lj.simulator_model => in.kim-ex.melt} |   6 +-
 examples/kim/in.kim-pm-query.melt             |  37 +++++
 .../{in.kim.lj.newton-off => in.kim-pm.melt}  |  19 +--
 examples/kim/in.kim-sm.melt                   |  36 +++++
 examples/kim/in.kim.lj.lmp.newton-off         |  35 -----
 examples/kim/in.kim.lj.newton-on              |  41 ------
 ...in.kim.lj.lmp.newton-on => in.lammps.melt} |   4 +-
 examples/kim/in.query                         |  12 --
 .../log.06Feb2019.in.kim.lj.lmp.newton-off.1  |  55 --------
 .../log.06Feb2019.in.kim.lj.lmp.newton-off.4  |  55 --------
 .../log.06Feb2019.in.kim.lj.lmp.newton-on.1   |  55 --------
 .../log.06Feb2019.in.kim.lj.lmp.newton-on.4   |  55 --------
 .../kim/log.06Feb2019.in.kim.lj.newton-off.1  |  59 --------
 .../kim/log.06Feb2019.in.kim.lj.newton-off.4  |  65 ---------
 .../kim/log.06Feb2019.in.kim.lj.newton-on.1   |  59 --------
 .../kim/log.06Feb2019.in.kim.lj.newton-on.4   |  65 ---------
 examples/kim/log.22Mar2019.query.g++.1        |  34 -----
 ...og.30Apr2019.kim.VOH.simulator_model.g++.1 |  92 ------------
 ....30Apr2019.kim.ex_si.simulator_model.g++.1 | 132 ------------------
 ....30Apr2019.kim.ex_si.simulator_model.g++.4 | 132 ------------------
 ...log.30Apr2019.kim.lj.simulator_model.g++.1 | 104 --------------
 ...log.30Apr2019.kim.lj.simulator_model.g++.4 | 104 --------------
 src/KIM/kim_query.cpp                         |   3 +-
 23 files changed, 86 insertions(+), 1173 deletions(-)
 rename examples/kim/{in.kim.lj.simulator_model => in.kim-ex.melt} (82%)
 create mode 100644 examples/kim/in.kim-pm-query.melt
 rename examples/kim/{in.kim.lj.newton-off => in.kim-pm.melt} (52%)
 create mode 100644 examples/kim/in.kim-sm.melt
 delete mode 100644 examples/kim/in.kim.lj.lmp.newton-off
 delete mode 100644 examples/kim/in.kim.lj.newton-on
 rename examples/kim/{in.kim.lj.lmp.newton-on => in.lammps.melt} (91%)
 delete mode 100644 examples/kim/in.query
 delete mode 100644 examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1
 delete mode 100644 examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4
 delete mode 100644 examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1
 delete mode 100644 examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4
 delete mode 100644 examples/kim/log.06Feb2019.in.kim.lj.newton-off.1
 delete mode 100644 examples/kim/log.06Feb2019.in.kim.lj.newton-off.4
 delete mode 100644 examples/kim/log.06Feb2019.in.kim.lj.newton-on.1
 delete mode 100644 examples/kim/log.06Feb2019.in.kim.lj.newton-on.4
 delete mode 100644 examples/kim/log.22Mar2019.query.g++.1
 delete mode 100644 examples/kim/log.30Apr2019.kim.VOH.simulator_model.g++.1
 delete mode 100644 examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.1
 delete mode 100644 examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.4
 delete mode 100644 examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.1
 delete mode 100644 examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.4

diff --git a/examples/kim/in.kim.lj.simulator_model b/examples/kim/in.kim-ex.melt
similarity index 82%
rename from examples/kim/in.kim.lj.simulator_model
rename to examples/kim/in.kim-ex.melt
index cb7a2e14ed..5cc3dbc61b 100644
--- a/examples/kim/in.kim.lj.simulator_model
+++ b/examples/kim/in.kim-ex.melt
@@ -14,15 +14,14 @@ variable	xx equal 20*$x
 variable	yy equal 20*$y
 variable	zz equal 20*$z
 
-kim_init        Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real unit_conversion_mode
-newton          on
+kim_init	LennardJones_Ar real
 
 lattice		fcc 4.4300
 region		box block 0 ${xx} 0 ${yy} 0 ${zz}
 create_box	1 box
 create_atoms	1 box
 
-kim_interactions	Au
+kim_interactions Ar
 
 mass		1 39.95
 velocity	all create 200.0 232345 loop geom
@@ -31,5 +30,6 @@ neighbor	0.3 bin
 neigh_modify	delay 0 every 1 check yes
 
 fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
 
 run 		100
diff --git a/examples/kim/in.kim-pm-query.melt b/examples/kim/in.kim-pm-query.melt
new file mode 100644
index 0000000000..d39dd2d464
--- /dev/null
+++ b/examples/kim/in.kim-pm-query.melt
@@ -0,0 +1,37 @@
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Portable Model (PM)
+# SW_StillingerWeber_1985_Si__MO_405512056662_005
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+#
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	yy equal 20*$y
+variable	zz equal 20*$z
+
+kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+kim_query       a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
+
+lattice		fcc ${a0}
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box	1 box
+create_atoms	1 box
+
+kim_interactions Si
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100
diff --git a/examples/kim/in.kim.lj.newton-off b/examples/kim/in.kim-pm.melt
similarity index 52%
rename from examples/kim/in.kim.lj.newton-off
rename to examples/kim/in.kim-pm.melt
index 82cf5ba602..999cf77180 100644
--- a/examples/kim/in.kim.lj.newton-off
+++ b/examples/kim/in.kim-pm.melt
@@ -1,9 +1,10 @@
 # 3d Lennard-Jones melt
 #
-# This example requires that the example models provided with
-# the kim-api package are installed.  see the ./lib/kim/README or
-# ./lib/kim/Install.py files for details on how to install these
-# example models.
+# This example requires that the KIM Portable Model (PM)
+# SW_StillingerWeber_1985_Si__MO_405512056662_005
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# Or, see https://openkim.org/doc/obtaining-models for alternative options.
 #
 
 variable	x index 1
@@ -14,20 +15,14 @@ variable	xx equal 20*$x
 variable	yy equal 20*$y
 variable	zz equal 20*$z
 
-units		metal
-atom_style	atomic
-newton          off
+kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
 
 lattice		fcc 4.4300
 region		box block 0 ${xx} 0 ${yy} 0 ${zz}
 create_box	1 box
 create_atoms	1 box
 
-#pair_style	lj/cut 8.1500
-#pair_coeff	1 1 0.0104 3.4000
-
-pair_style      kim LennardJones_Ar
-pair_coeff      * * Ar
+kim_interactions Si
 
 mass		1 39.95
 velocity	all create 200.0 232345 loop geom
diff --git a/examples/kim/in.kim-sm.melt b/examples/kim/in.kim-sm.melt
new file mode 100644
index 0000000000..32f8c6170f
--- /dev/null
+++ b/examples/kim/in.kim-sm.melt
@@ -0,0 +1,36 @@
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Simulator Model (PM)
+# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+#
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	yy equal 20*$y
+variable	zz equal 20*$z
+
+kim_init	Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
+
+lattice		fcc 4.4300
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box	1 box
+create_atoms	1 box
+
+kim_interactions O
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100
diff --git a/examples/kim/in.kim.lj.lmp.newton-off b/examples/kim/in.kim.lj.lmp.newton-off
deleted file mode 100644
index 197755294a..0000000000
--- a/examples/kim/in.kim.lj.lmp.newton-off
+++ /dev/null
@@ -1,35 +0,0 @@
-# 3d Lennard-Jones melt
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
-
-units		metal
-atom_style	atomic
-newton          off
-
-lattice		fcc 4.4300
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
-create_atoms	1 box
-
-pair_style	lj/cut 8.1500
-pair_coeff	1 1 0.0104 3.4000
-
-#pair_style      kim LennardJones_Ar
-#pair_coeff      * * Ar
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
diff --git a/examples/kim/in.kim.lj.newton-on b/examples/kim/in.kim.lj.newton-on
deleted file mode 100644
index 3a95f1dbb0..0000000000
--- a/examples/kim/in.kim.lj.newton-on
+++ /dev/null
@@ -1,41 +0,0 @@
-# 3d Lennard-Jones melt
-#
-# This example requires that the example models provided with
-# the kim-api package are installed.  see the ./lib/kim/README or
-# ./lib/kim/Install.py files for details on how to install these
-# example models.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
-
-units		metal
-atom_style	atomic
-newton          on
-
-lattice		fcc 4.4300
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
-create_atoms	1 box
-
-#pair_style	lj/cut 8.1500
-#pair_coeff	1 1 0.0104 3.4000
-
-pair_style      kim LennardJones_Ar
-pair_coeff      * * Ar
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
diff --git a/examples/kim/in.kim.lj.lmp.newton-on b/examples/kim/in.lammps.melt
similarity index 91%
rename from examples/kim/in.kim.lj.lmp.newton-on
rename to examples/kim/in.lammps.melt
index f9f79e2bb2..5792f3a5db 100644
--- a/examples/kim/in.kim.lj.lmp.newton-on
+++ b/examples/kim/in.lammps.melt
@@ -8,9 +8,7 @@ variable	xx equal 20*$x
 variable	yy equal 20*$y
 variable	zz equal 20*$z
 
-units		metal
-atom_style	atomic
-newton          on
+units		real
 
 lattice		fcc 4.4300
 region		box block 0 ${xx} 0 ${yy} 0 ${zz}
diff --git a/examples/kim/in.query b/examples/kim/in.query
deleted file mode 100644
index 72e739fb52..0000000000
--- a/examples/kim/in.query
+++ /dev/null
@@ -1,12 +0,0 @@
-
-# example for performing a query to the OpenKIM test database to retrieve
-# a parameter to be used in the input. here it requests the aluminium
-# lattice constant for a specific test used for a specific model and then
-# assigns it to the variable 'latconst'
-
-kim_init EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002 metal
-info variables out log
-kim_query latconst split get_test_result test=TE_156715955670 species=["Al"] prop=structure-cubic-crystal-npt keys=["a","a"] units=["angstrom","angstrom"]
-info variables out log
-lattice fcc ${latconst_1}
-lattice fcc ${latconst_2}
diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1
deleted file mode 100644
index 5925fd750d..0000000000
--- a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (1 Feb 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
-  using 1 OpenMP thread(s) per MPI task
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-Created 32000 atoms
-  Time spent = 0.004499 secs
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 20.37 | 20.37 | 20.37 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    129712.25 
-     100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.92885 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 2.950 ns/day, 8.136 hours/ns, 34.143 timesteps/s
-99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.5638     | 2.5638     | 2.5638     |   0.0 | 87.54
-Neigh   | 0.31935    | 0.31935    | 0.31935    |   0.0 | 10.90
-Comm    | 0.006833   | 0.006833   | 0.006833   |   0.0 |  0.23
-Output  | 0.000107   | 0.000107   | 0.000107   |   0.0 |  0.00
-Modify  | 0.027806   | 0.027806   | 0.027806   |   0.0 |  0.95
-Other   |            | 0.01091    |            |       |  0.37
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    19911 ave 19911 max 19911 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    2.3705e+06 ave 2.3705e+06 max 2.3705e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 2370499
-Ave neighs/atom = 74.0781
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:03
diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4
deleted file mode 100644
index c1ca108c7b..0000000000
--- a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (1 Feb 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
-  using 1 OpenMP thread(s) per MPI task
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-Created 32000 atoms
-  Time spent = 0.001039 secs
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton off
-      pair build: half/bin/newtoff
-      stencil: half/bin/3d/newtoff
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 8.013 | 8.013 | 8.013 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    129712.25 
-     100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 0.778581 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 11.097 ns/day, 2.163 hours/ns, 128.439 timesteps/s
-99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.65171    | 0.65891    | 0.67656    |   1.3 | 84.63
-Neigh   | 0.07924    | 0.079548   | 0.07997    |   0.1 | 10.22
-Comm    | 0.006755   | 0.0069015  | 0.007072   |   0.2 |  0.89
-Output  | 4.6e-05    | 9.725e-05  | 0.000203   |   0.0 |  0.01
-Modify  | 0.006841   | 0.006941   | 0.007015   |   0.1 |  0.89
-Other   |            | 0.02618    |            |       |  3.36
-
-Nlocal:    8000 ave 8018 max 7967 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Nghost:    9131 ave 9164 max 9113 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-Neighs:    630904 ave 632094 max 628209 min
-Histogram: 1 0 0 0 0 0 0 1 0 2
-
-Total # of neighbors = 2523614
-Ave neighs/atom = 78.8629
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1
deleted file mode 100644
index 53555743d7..0000000000
--- a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (1 Feb 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
-  using 1 OpenMP thread(s) per MPI task
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-Created 32000 atoms
-  Time spent = 0.003479 secs
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    129712.25 
-     100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 2.17978 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 3.964 ns/day, 6.055 hours/ns, 45.876 timesteps/s
-99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.9892     | 1.9892     | 1.9892     |   0.0 | 91.26
-Neigh   | 0.14506    | 0.14506    | 0.14506    |   0.0 |  6.65
-Comm    | 0.011049   | 0.011049   | 0.011049   |   0.0 |  0.51
-Output  | 9.1e-05    | 9.1e-05    | 9.1e-05    |   0.0 |  0.00
-Modify  | 0.02347    | 0.02347    | 0.02347    |   0.0 |  1.08
-Other   |            | 0.01094    |            |       |  0.50
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    19911 ave 19911 max 19911 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    2.12688e+06 ave 2.12688e+06 max 2.12688e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 2126875
-Ave neighs/atom = 66.4648
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:02
diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4
deleted file mode 100644
index f0fdf66193..0000000000
--- a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (1 Feb 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
-  using 1 OpenMP thread(s) per MPI task
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-Created 32000 atoms
-  Time spent = 0.000919 secs
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 7.632 | 7.632 | 7.632 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    129712.25 
-     100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 0.63515 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 13.603 ns/day, 1.764 hours/ns, 157.443 timesteps/s
-99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.55365    | 0.5566     | 0.55868    |   0.2 | 87.63
-Neigh   | 0.041495   | 0.0418     | 0.04211    |   0.1 |  6.58
-Comm    | 0.019086   | 0.021075   | 0.023898   |   1.2 |  3.32
-Output  | 4.4e-05    | 5.025e-05  | 6e-05      |   0.0 |  0.01
-Modify  | 0.009315   | 0.0093595  | 0.009422   |   0.0 |  1.47
-Other   |            | 0.006263   |            |       |  0.99
-
-Nlocal:    8000 ave 8018 max 7967 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Nghost:    9131 ave 9164 max 9113 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-Neighs:    531719 ave 533273 max 529395 min
-Histogram: 1 0 0 0 1 0 0 0 0 2
-
-Total # of neighbors = 2126875
-Ave neighs/atom = 66.4648
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-off.1 b/examples/kim/log.06Feb2019.in.kim.lj.newton-off.1
deleted file mode 100644
index 0ab258fe0d..0000000000
--- a/examples/kim/log.06Feb2019.in.kim.lj.newton-off.1
+++ /dev/null
@@ -1,59 +0,0 @@
-LAMMPS (1 Feb 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
-  using 1 OpenMP thread(s) per MPI task
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-Created 32000 atoms
-  Time spent = 0.003446 secs
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 8.45
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 28.51 | 28.51 | 28.51 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    129712.25 
-     100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 3.01669 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 2.864 ns/day, 8.380 hours/ns, 33.149 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.6562     | 2.6562     | 2.6562     |   0.0 | 88.05
-Neigh   | 0.31903    | 0.31903    | 0.31903    |   0.0 | 10.58
-Comm    | 0.00634    | 0.00634    | 0.00634    |   0.0 |  0.21
-Output  | 9.1e-05    | 9.1e-05    | 9.1e-05    |   0.0 |  0.00
-Modify  | 0.024723   | 0.024723   | 0.024723   |   0.0 |  0.82
-Other   |            | 0.01032    |            |       |  0.34
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    19911 ave 19911 max 19911 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 4253750
-Ave neighs/atom = 132.93
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:03
diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-off.4 b/examples/kim/log.06Feb2019.in.kim.lj.newton-off.4
deleted file mode 100644
index c17ea6afb7..0000000000
--- a/examples/kim/log.06Feb2019.in.kim.lj.newton-off.4
+++ /dev/null
@@ -1,65 +0,0 @@
-LAMMPS (1 Feb 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
-  using 1 OpenMP thread(s) per MPI task
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-Created 32000 atoms
-  Time spent = 0.000921 secs
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 8.45
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 10.05 | 10.05 | 10.05 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    129712.25 
-     100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 0.890192 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 9.706 ns/day, 2.473 hours/ns, 112.335 timesteps/s
-99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.77867    | 0.77906    | 0.7794     |   0.0 | 87.52
-Neigh   | 0.087831   | 0.088176   | 0.088805   |   0.1 |  9.91
-Comm    | 0.006358   | 0.0065898  | 0.006815   |   0.3 |  0.74
-Output  | 4.9e-05    | 5.975e-05  | 6.8e-05    |   0.0 |  0.01
-Modify  | 0.010265   | 0.010429   | 0.010678   |   0.2 |  1.17
-Other   |            | 0.005874   |            |       |  0.66
-
-Nlocal:    8000 ave 8018 max 7967 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Nghost:    9131 ave 9164 max 9113 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-
-Total # of neighbors = 4253750
-Ave neighs/atom = 132.93
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-on.1 b/examples/kim/log.06Feb2019.in.kim.lj.newton-on.1
deleted file mode 100644
index 59d018e12a..0000000000
--- a/examples/kim/log.06Feb2019.in.kim.lj.newton-on.1
+++ /dev/null
@@ -1,59 +0,0 @@
-LAMMPS (1 Feb 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
-  using 1 OpenMP thread(s) per MPI task
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-Created 32000 atoms
-  Time spent = 0.003089 secs
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 8.45
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    129712.25 
-     100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 3.05849 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 2.825 ns/day, 8.496 hours/ns, 32.696 timesteps/s
-99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.6786     | 2.6786     | 2.6786     |   0.0 | 87.58
-Neigh   | 0.33105    | 0.33105    | 0.33105    |   0.0 | 10.82
-Comm    | 0.012602   | 0.012602   | 0.012602   |   0.0 |  0.41
-Output  | 9.5e-05    | 9.5e-05    | 9.5e-05    |   0.0 |  0.00
-Modify  | 0.024858   | 0.024858   | 0.024858   |   0.0 |  0.81
-Other   |            | 0.01132    |            |       |  0.37
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    19911 ave 19911 max 19911 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 4253750
-Ave neighs/atom = 132.93
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:03
diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-on.4 b/examples/kim/log.06Feb2019.in.kim.lj.newton-on.4
deleted file mode 100644
index da8c9f0faa..0000000000
--- a/examples/kim/log.06Feb2019.in.kim.lj.newton-on.4
+++ /dev/null
@@ -1,65 +0,0 @@
-LAMMPS (1 Feb 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
-  using 1 OpenMP thread(s) per MPI task
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-Created 32000 atoms
-  Time spent = 0.000893 secs
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 8.45
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 9.789 | 9.789 | 9.789 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    129712.25 
-     100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 0.903182 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 9.566 ns/day, 2.509 hours/ns, 110.720 timesteps/s
-99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.76173    | 0.76349    | 0.76597    |   0.2 | 84.53
-Neigh   | 0.088773   | 0.088938   | 0.089074   |   0.0 |  9.85
-Comm    | 0.032018   | 0.03452    | 0.03638    |   0.9 |  3.82
-Output  | 4e-05      | 4.425e-05  | 5.2e-05    |   0.0 |  0.00
-Modify  | 0.009278   | 0.0093917  | 0.009528   |   0.1 |  1.04
-Other   |            | 0.006797   |            |       |  0.75
-
-Nlocal:    8000 ave 8018 max 7967 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Nghost:    9131 ave 9164 max 9113 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-
-Total # of neighbors = 4253750
-Ave neighs/atom = 132.93
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/kim/log.22Mar2019.query.g++.1 b/examples/kim/log.22Mar2019.query.g++.1
deleted file mode 100644
index 034bb13bba..0000000000
--- a/examples/kim/log.22Mar2019.query.g++.1
+++ /dev/null
@@ -1,34 +0,0 @@
-LAMMPS (28 Feb 2019)
-
-# example for performing a query to the OpenKIM test database to retrieve
-# a parameter to be used in the input. here it requests the aluminium
-# lattice constant for a specific test used for a specific model and then
-# assigns it to the variable 'latconst'
-
-units metal
-info variables out log
-
-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
-Printed on Fri Mar 22 20:00:56 2019
-
-
-Variable information:
-
-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
-
-kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
-info variables out log
-
-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
-Printed on Fri Mar 22 20:00:57 2019
-
-
-Variable information:
-Variable[  0]: latconst  ,  style = string    ,  def = 4.03208274841
-
-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
-
-lattice fcc ${latconst}
-lattice fcc 4.03208274841
-Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
-Total wall time: 0:00:00
diff --git a/examples/kim/log.30Apr2019.kim.VOH.simulator_model.g++.1 b/examples/kim/log.30Apr2019.kim.VOH.simulator_model.g++.1
deleted file mode 100644
index e9d1f17d76..0000000000
--- a/examples/kim/log.30Apr2019.kim.VOH.simulator_model.g++.1
+++ /dev/null
@@ -1,92 +0,0 @@
-LAMMPS (30 Apr 2019)
-  using 1 OpenMP thread(s) per MPI task
-# REAX potential for VOH system
-# .....
-
-units		real
-atom_style	charge
-
-kim_style init Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_000
-units real
-atom_style charge
-neigh_modify one 4000
-
-read_data	data.VOH
-  orthogonal box = (0 0 0) to (25 25 25)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  100 atoms
-  read_data CPU = 0.000217199 secs
-
-kim_style define H C O V
-Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_000
-For Simulator             : LAMMPS 28-Feb-2019
-Running on                : LAMMPS 30 Apr 2019
-pair_style reax/c /tmp/kim-simulator-model-parameter-file-XXXXXXFRmlac safezone 2.0 mincap 100
-pair_coeff * * /tmp/kim-simulator-model-parameter-file-XXXXXX363kge  H C O V
-Reading potential file /tmp/kim-simulator-model-parameter-file-XXXXXX363kge with DATE: 2011-02-18
-WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:311)
-fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 /tmp/kim-simulator-model-parameter-file-XXXXXXzgDl49
-
-neighbor	2 bin
-neigh_modify	every 10 delay 0 check no
-
-fix		1 all nve
-fix             3 all temp/berendsen 500.0 500.0 100.0
-
-timestep	0.25
-
-#dump		1 all atom 30 dump.reax.voh
-
-run		300
-Neighbor list info ...
-  update every 10 steps, delay 0 steps, check no
-  max neighbors/atom: 4000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 5 5 5
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reax/c, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: half/ghost/bin/3d/newtoff
-      bin: standard
-  (2) fix qeq/reax, perpetual, copy from (1)
-      attributes: half, newton off, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 25.97 | 25.97 | 25.97 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -10246.825            0   -10246.825    42.256089 
-     300    199.45773   -10218.342            0   -10159.482   -66.730725 
-Loop time of 1.06721 on 1 procs for 300 steps with 100 atoms
-
-Performance: 6.072 ns/day, 3.953 hours/ns, 281.107 timesteps/s
-98.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.93954    | 0.93954    | 0.93954    |   0.0 | 88.04
-Neigh   | 0.029087   | 0.029087   | 0.029087   |   0.0 |  2.73
-Comm    | 0.0018935  | 0.0018935  | 0.0018935  |   0.0 |  0.18
-Output  | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 |   0.0 |  0.00
-Modify  | 0.096112   | 0.096112   | 0.096112   |   0.0 |  9.01
-Other   |            | 0.0005522  |            |       |  0.05
-
-Nlocal:    100 ave 100 max 100 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    608 ave 608 max 608 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    3441 ave 3441 max 3441 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 3441
-Ave neighs/atom = 34.41
-Neighbor list builds = 30
-Dangerous builds not checked
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:01
diff --git a/examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.1 b/examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.1
deleted file mode 100644
index a6d1c4a955..0000000000
--- a/examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.1
+++ /dev/null
@@ -1,132 +0,0 @@
-LAMMPS (30 Apr 2019)
-  using 1 OpenMP thread(s) per MPI task
-
-units           metal
-kim_style   init  ex_sim_model_Si_mod_tersoff
-units metal
-newton on
-
-atom_style      atomic
-atom_modify     map array
-boundary        p p p
-
-# temperatures
-variable tlo equal 1800.0
-variable thi equal 2400.0
-
-# coordination number cutoff
-
-variable r equal 2.835
-
-# minimization parameters
-
-variable etol equal 1.0e-5
-variable ftol equal 1.0e-5
-variable maxiter equal 100
-variable maxeval equal 100
-variable dmax equal 1.0e-1
-
-# diamond unit cell
-
-variable a equal 5.431
-lattice         custom $a                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
-lattice         custom 5.431                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
-Lattice spacing in x,y,z = 5.431 5.431 5.431
-
-region          myreg block     0 4                                 0 4                                 0 4
-create_box      1 myreg
-Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
-  1 by 1 by 1 MPI processor grid
-create_atoms    1 region myreg
-Created 512 atoms
-  create_atoms CPU = 0.000393867 secs
-
-mass            1       28.06
-
-group Si type 1
-512 atoms in group Si
-
-velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
-velocity all create 2400 5287286 mom yes rot yes dist gaussian
-
-# make a vacancy
-
-group del id 300
-1 atoms in group del
-delete_atoms group del
-Deleted 1 atoms, new total = 511
-kim_style   define  Si
-Using KIM Simulator Model : ex_sim_model_Si_mod_tersoff
-For Simulator             : LAMMPS 12-Dec-2018
-Running on                : LAMMPS 30 Apr 2019
-pair_style tersoff/mod
-pair_coeff * * /tmp/kim-simulator-model-parameter-file-XXXXXXVWG8uV  Si
-Reading potential file /tmp/kim-simulator-model-parameter-file-XXXXXXVWG8uV with DATE: 2013-07-26
-
-thermo          10
-
-fix             1 all nve
-fix 		2 all langevin ${thi} ${thi} 0.1 48278
-fix 		2 all langevin 2400 ${thi} 0.1 48278
-fix 		2 all langevin 2400 2400 0.1 48278
-
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-
-run             100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.3
-  ghost atom cutoff = 4.3
-  binsize = 2.15, bins = 11 11 11
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair tersoff/mod, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.11 | 3.11 | 3.11 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0    2397.3877   -2363.0694            0   -2205.0272    15086.224 
-      10    1328.4035   -2289.1682            0   -2201.5963    29164.666 
-      20    1086.1557   -2254.4447            0   -2182.8424    31906.878 
-      30    1528.8439   -2270.2968            0   -2169.5113    21610.528 
-      40     1345.227   -2250.3915            0   -2161.7105    22146.886 
-      50    1300.3329   -2235.8593            0   -2150.1379    23557.875 
-      60    1546.1664   -2241.3019            0   -2139.3744    21648.774 
-      70    1662.2896   -2236.2369            0   -2126.6543    23958.738 
-      80    1631.7284     -2223.45            0   -2115.8821    28842.194 
-      90    1795.3629   -2225.2998            0   -2106.9447     29522.37 
-     100     1830.156   -2224.3733            0   -2103.7245     28805.09 
-Loop time of 0.201725 on 1 procs for 100 steps with 511 atoms
-
-Performance: 42.831 ns/day, 0.560 hours/ns, 495.724 timesteps/s
-99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.19292    | 0.19292    | 0.19292    |   0.0 | 95.63
-Neigh   | 0.0037313  | 0.0037313  | 0.0037313  |   0.0 |  1.85
-Comm    | 0.00074744 | 0.00074744 | 0.00074744 |   0.0 |  0.37
-Output  | 0.00026727 | 0.00026727 | 0.00026727 |   0.0 |  0.13
-Modify  | 0.0036564  | 0.0036564  | 0.0036564  |   0.0 |  1.81
-Other   |            | 0.0004075  |            |       |  0.20
-
-Nlocal:    511 ave 511 max 511 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    970 ave 970 max 970 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  9174 ave 9174 max 9174 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 9174
-Ave neighs/atom = 17.953
-Neighbor list builds = 4
-Dangerous builds = 0
-
-Total wall time: 0:00:00
diff --git a/examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.4 b/examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.4
deleted file mode 100644
index dcb170aeb6..0000000000
--- a/examples/kim/log.30Apr2019.kim.ex_si.simulator_model.g++.4
+++ /dev/null
@@ -1,132 +0,0 @@
-LAMMPS (30 Apr 2019)
-  using 1 OpenMP thread(s) per MPI task
-
-units           metal
-kim_style   init  ex_sim_model_Si_mod_tersoff
-units metal
-newton on
-
-atom_style      atomic
-atom_modify     map array
-boundary        p p p
-
-# temperatures
-variable tlo equal 1800.0
-variable thi equal 2400.0
-
-# coordination number cutoff
-
-variable r equal 2.835
-
-# minimization parameters
-
-variable etol equal 1.0e-5
-variable ftol equal 1.0e-5
-variable maxiter equal 100
-variable maxeval equal 100
-variable dmax equal 1.0e-1
-
-# diamond unit cell
-
-variable a equal 5.431
-lattice         custom $a                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
-lattice         custom 5.431                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
-Lattice spacing in x,y,z = 5.431 5.431 5.431
-
-region          myreg block     0 4                                 0 4                                 0 4
-create_box      1 myreg
-Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
-  1 by 2 by 2 MPI processor grid
-create_atoms    1 region myreg
-Created 512 atoms
-  create_atoms CPU = 0.102434 secs
-
-mass            1       28.06
-
-group Si type 1
-512 atoms in group Si
-
-velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
-velocity all create 2400 5287286 mom yes rot yes dist gaussian
-
-# make a vacancy
-
-group del id 300
-1 atoms in group del
-delete_atoms group del
-Deleted 1 atoms, new total = 511
-kim_style   define  Si
-Using KIM Simulator Model : ex_sim_model_Si_mod_tersoff
-For Simulator             : LAMMPS 12-Dec-2018
-Running on                : LAMMPS 30 Apr 2019
-pair_style tersoff/mod
-pair_coeff * * /tmp/kim-simulator-model-parameter-file-XXXXXXqDlERL  Si
-Reading potential file /tmp/kim-simulator-model-parameter-file-XXXXXXqDlERL with DATE: 2013-07-26
-
-thermo          10
-
-fix             1 all nve
-fix 		2 all langevin ${thi} ${thi} 0.1 48278
-fix 		2 all langevin 2400 ${thi} 0.1 48278
-fix 		2 all langevin 2400 2400 0.1 48278
-
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-
-run             100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.3
-  ghost atom cutoff = 4.3
-  binsize = 2.15, bins = 11 11 11
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair tersoff/mod, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0    2397.5824   -2363.0694            0   -2205.0143    15087.562 
-      10    1298.5003   -2292.5456            0    -2206.945    28361.893 
-      20    1114.7065   -2260.7006            0   -2187.2161    30574.077 
-      30    1504.9472   -2271.8639            0   -2172.6537    20395.651 
-      40    1357.5949   -2248.6066            0   -2159.1103    21779.773 
-      50    1351.7212   -2235.0803            0   -2145.9713    23404.844 
-      60    1582.4191   -2238.3233            0    -2134.006     21711.26 
-      70    1654.3988   -2230.0965            0   -2121.0341    24276.504 
-      80    1654.9629   -2218.6654            0   -2109.5658    27571.472 
-      90    1815.7206   -2219.2065            0   -2099.5093    28475.757 
-     100    1901.1544   -2216.5428            0   -2091.2137     28962.04 
-Loop time of 4.36959 on 4 procs for 100 steps with 511 atoms
-
-Performance: 1.977 ns/day, 12.138 hours/ns, 22.885 timesteps/s
-47.8% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.051784   | 0.056551   | 0.064825   |   2.1 |  1.29
-Neigh   | 0.00093389 | 0.001028   | 0.0011392  |   0.3 |  0.02
-Comm    | 2.8964     | 2.9342     | 3.016      |   2.8 | 67.15
-Output  | 0.673      | 0.68159    | 0.69707    |   1.1 | 15.60
-Modify  | 0.0011303  | 0.0029655  | 0.0081694  |   5.5 |  0.07
-Other   |            | 0.6933     |            |       | 15.87
-
-Nlocal:    127.75 ave 134 max 123 min
-Histogram: 1 0 0 2 0 0 0 0 0 1
-Nghost:    495 ave 498 max 489 min
-Histogram: 1 0 0 0 0 0 0 1 1 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  2302 ave 2443 max 2194 min
-Histogram: 1 0 0 2 0 0 0 0 0 1
-
-Total # of neighbors = 9208
-Ave neighs/atom = 18.0196
-Neighbor list builds = 4
-Dangerous builds = 0
-
-Total wall time: 0:00:05
diff --git a/examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.1 b/examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.1
deleted file mode 100644
index 94aaf1aaef..0000000000
--- a/examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.1
+++ /dev/null
@@ -1,104 +0,0 @@
-LAMMPS (30 Apr 2019)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-#
-# This example requires that the example models provided with
-# the kim-api package are installed.  see the ./lib/kim/README or
-# ./lib/kim/Install.py files for details on how to install these
-# example models.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-units		metal
-atom_style	atomic
-newton          on
-
-kim_style       init LennardJones_Ar
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.00314307 secs
-
-#pair_style	lj/cut 8.1500
-#pair_coeff	1 1 0.0104 3.4000
-
-kim_style      define Ar
-pair_style kim LennardJones_Ar
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:980)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:985)
-pair_coeff * * Ar 
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 8.45
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    129712.25 
-     100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 4.91804 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 1.757 ns/day, 13.661 hours/ns, 20.333 timesteps/s
-99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 4.3033     | 4.3033     | 4.3033     |   0.0 | 87.50
-Neigh   | 0.53176    | 0.53176    | 0.53176    |   0.0 | 10.81
-Comm    | 0.024606   | 0.024606   | 0.024606   |   0.0 |  0.50
-Output  | 0.00016403 | 0.00016403 | 0.00016403 |   0.0 |  0.00
-Modify  | 0.038671   | 0.038671   | 0.038671   |   0.0 |  0.79
-Other   |            | 0.01951    |            |       |  0.40
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    19911 ave 19911 max 19911 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 4253750
-Ave neighs/atom = 132.93
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:05
diff --git a/examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.4 b/examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.4
deleted file mode 100644
index 3377f22d02..0000000000
--- a/examples/kim/log.30Apr2019.kim.lj.simulator_model.g++.4
+++ /dev/null
@@ -1,104 +0,0 @@
-LAMMPS (30 Apr 2019)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-#
-# This example requires that the example models provided with
-# the kim-api package are installed.  see the ./lib/kim/README or
-# ./lib/kim/Install.py files for details on how to install these
-# example models.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-units		metal
-atom_style	atomic
-newton          on
-
-kim_style       init LennardJones_Ar
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.0979962 secs
-
-#pair_style	lj/cut 8.1500
-#pair_coeff	1 1 0.0104 3.4000
-
-kim_style      define Ar
-pair_style kim LennardJones_Ar
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:980)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:985)
-pair_coeff * * Ar 
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 8.45
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 9.789 | 9.789 | 9.789 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    7118.0584    129712.25 
-     100    95.179725     6718.814            0     7112.496    133346.59 
-Loop time of 6.29539 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 1.372 ns/day, 17.487 hours/ns, 15.885 timesteps/s
-48.4% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.9399     | 2.079      | 2.2181     |   9.1 | 33.02
-Neigh   | 0.25924    | 0.26632    | 0.2692     |   0.8 |  4.23
-Comm    | 2.5011     | 2.6605     | 2.751      |   5.9 | 42.26
-Output  | 0.069904   | 0.07097    | 0.071545   |   0.3 |  1.13
-Modify  | 0.011383   | 0.012206   | 0.01419    |   1.0 |  0.19
-Other   |            | 1.206      |            |       | 19.16
-
-Nlocal:    8000 ave 8018 max 7967 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Nghost:    9131 ave 9164 max 9113 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-
-Total # of neighbors = 4253750
-Ave neighs/atom = 132.93
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:07
diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index dc8d0544f6..85b865d03f 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -220,8 +220,9 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
       url += qfunction;
 
       std::string query(arg[0]);
-      query += "&model=";
+      query += "&model=[\"";
       query += model_name;
+      query += "\"]";
       for (int i=1; i < narg; ++i) {
         query += '&';
         query += arg[i];

From fe83e4de2ec4acc6e5a190bac6dd597e52a1aab5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2019 16:00:01 -0400
Subject: [PATCH 559/760] revise logic and documentation of communication
 cutoff selection one more time

---
 doc/src/comm_modify.txt | 21 +++++++--------
 src/comm.cpp            | 59 ++++++++++++++++++++++++++++-------------
 2 files changed, 50 insertions(+), 30 deletions(-)

diff --git a/doc/src/comm_modify.txt b/doc/src/comm_modify.txt
index d5f5aecf54..5f03636c1d 100644
--- a/doc/src/comm_modify.txt
+++ b/doc/src/comm_modify.txt
@@ -69,18 +69,15 @@ processors.  By default the ghost cutoff = neighbor cutoff = pairwise
 force cutoff + neighbor skin.  See the "neighbor"_neighbor.html command
 for more information about the skin distance.  If the specified Rcut is
 greater than the neighbor cutoff, then extra ghost atoms will be acquired.
-If the provided cutoff is smaller, the provided value will be ignored
-and the ghost cutoff is set to the neighbor cutoff. Specifying a
-cutoff value of 0.0 will reset any previous value to the default.
-If bonded interactions exist and equilibrium bond length information is
-available, then also a heuristic based on that bond length (2.0x {r_eq}
-for systems with dihedrals or improper, 1.5x {r_eq} without) plus
-neighbor skin is applied if the communication cutoff is set to its
-default value of 0.0.  This avoids problems for systems without a pair
-style or where the non-bonded cutoff is (much) shorter than the largest
-bond lengths.  A warning message is printed, if a specified
-communication cutoff > 0.0 is overridden or the bond length heuristics
-lead to a larger communication cutoff.
+If the provided cutoff is smaller, the provided value will be ignored,
+the ghost cutoff is set to the neighbor cutoff and a warning will be
+printed. Specifying a cutoff value of 0.0 will reset any previous value
+to the default. If bonded interactions exist and equilibrium bond length
+information is available, then also a heuristic based on that bond length
+is computed. It is used as communication cutoff, if there is no pair
+style present and no {comm_modify cutoff} command used. Otherwise a
+warning is printed, if this bond based estimate is larger than the
+communication cutoff used. A
 
 The {cutoff/multi} option is equivalent to {cutoff}, but applies to
 communication mode {multi} instead. Since in this case the communication
diff --git a/src/comm.cpp b/src/comm.cpp
index ae2715f0fd..303bd6a8cb 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -588,30 +588,42 @@ void Comm::set_proc_grid(int outflag)
 
 /* ----------------------------------------------------------------------
    determine suitable communication cutoff.
-   use the larger of the user specified value and the cutoff required
-   by the neighborlist build for pair styles.
-   if bonded interactions exist, apply a heuristic based on the equilibrium
-   bond length (use 1.5x r_bond if no dihedral or improper style exists
-   otherwise 2x r_bond) plus neighbor list skin.
-   if no user specified communication cutoff is given include this
-   heuristic, otherwise ignore it.
+   this uses three inputs: 1) maximum neighborlist cutoff, 2) an estimate
+   based on bond lengths and bonded interaction styles present, and 3) a
+   user supplied communication cutoff.
+   the neighbor list cutoff (1) is *always* used, since it is a requirement
+   for neighborlists working correctly. the bond length based cutoff is
+   *only* used, if no pair style is defined and no user cutoff is provided.
+   otherwise, a warning is printed. if the bond length based estimate is
+   larger than what is used.
    print a warning, if a user specified communication cutoff is overridden.
 ------------------------------------------------------------------------- */
 
 double Comm::get_comm_cutoff()
 {
-  double maxcommcutoff = 0.0;
-  double maxbondcutoff = 0.0;
+  double maxcommcutoff, maxbondcutoff = 0.0;
 
   if (force->bond) {
     int n = atom->nbondtypes;
     for (int i = 1; i <= n; ++i)
       maxbondcutoff = MAX(maxbondcutoff,force->bond->equilibrium_distance(i));
 
-    if (force->dihedral || force->improper) {
-      maxbondcutoff *= 2.0;
+    // apply bond length based heuristics.
+
+    if (force->newton_bond) {
+      if (force->dihedral || force->improper) {
+        maxbondcutoff *= 2.25;
+      } else {
+        maxbondcutoff *=1.5;
+      }
     } else {
-      maxbondcutoff *=1.5;
+      if (force->dihedral || force->improper) {
+        maxbondcutoff *= 3.125;
+      } else if (force->angle) {
+        maxbondcutoff *= 2.25;
+      } else {
+        maxbondcutoff *=1.5;
+      }
     }
     maxbondcutoff += neighbor->skin;
   }
@@ -620,16 +632,27 @@ double Comm::get_comm_cutoff()
 
   maxcommcutoff = MAX(cutghostuser,neighbor->cutneighmax);
 
-  // consider cutoff estimate from bond length only if no user specified cutoff
+  // use cutoff estimate from bond length only if no user specified
+  // cutoff was given and no pair style present. Otherwise print a
+  // warning, if the estimated bond based cutoff is larger than what
+  // is currently used.
   
-  if (cutghostuser == 0.0) maxcommcutoff = MAX(maxcommcutoff,maxbondcutoff);
+  if (!force->pair && (cutghostuser == 0.0)) {
+    maxcommcutoff = MAX(maxcommcutoff,maxbondcutoff);
+  } else {
+    if ((me == 0) && (maxbondcutoff > maxcommcutoff)) {
+      char mesg[256];
+      snprintf(mesg,256,"Communication cutoff %g is shorter than a bond "
+               "length based estimate of %g. This may lead to errors.",
+               maxcommcutoff,maxbondcutoff);
+      error->warning(FLERR,mesg);
+    }
+  }
 
-  // print warning if neighborlist cutoff overrides user cutoff or
-  // applied bond based cutoff is larger than neighbor cutoff.
+  // print warning if neighborlist cutoff overrides user cutoff
 
   if (me == 0) {
-    if ( ((cutghostuser > 0.0) && (maxcommcutoff > cutghostuser))
-         || ((cutghostuser == 0.0) && (maxcommcutoff == maxbondcutoff)) ) {
+    if ((cutghostuser > 0.0) && (maxcommcutoff > cutghostuser)) {
       char mesg[128];
       snprintf(mesg,128,"Communication cutoff adjusted to %g",maxcommcutoff);
       error->warning(FLERR,mesg);

From 60dfa7daf81e056a126dc52e131295aafe97a3d1 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Thu, 25 Jul 2019 18:31:40 -0500
Subject: [PATCH 560/760] doc spelling update

---
 doc/src/Install_mac.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/Install_mac.txt b/doc/src/Install_mac.txt
index e277f7e0e4..773c9ec93a 100644
--- a/doc/src/Install_mac.txt
+++ b/doc/src/Install_mac.txt
@@ -28,7 +28,7 @@ Lennard-Jones benchmark file:
 % brew test lammps -v :pre
 
 The LAMMPS binary is built with the "KIM package"_Build_extras#kim which
-results in homebrew also installing the `kim-api` binaries when LAMMPS is
+results in Homebrew also installing the `kim-api` binaries when LAMMPS is
 installed.  In order to use potentials from "openkim.org"_openkim, you can
 install the `openkim-models` package
 

From 52e175546420c04705ac101f58806a94f5705aba Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2019 21:20:42 -0400
Subject: [PATCH 561/760] fix spelling errors and false positives

---
 doc/src/kim_commands.txt                    | 4 ++--
 doc/utils/sphinx-config/false_positives.txt | 1 +
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index dd61f6f5cc..0bb7de03d6 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -282,7 +282,7 @@ keyword {fixed_types} for models that have a preset fixed mapping (i.e.
 the mapping between LAMMPS atom types and chemical species is defined by
 the model and cannot be changed). In the latter case, the user must consult
 the model documentation to see how many atom types there are and how they
-map to the chemcial species.
+map to the chemical species.
 
 For example, consider an OpenKIM IM that supports Si and C species.
 If the LAMMPS simulation has four atom types, where the first three are Si,
@@ -488,7 +488,7 @@ The citation format for an IM is displayed on its page on
 "OpenKIM"_https://openkim.org along with the corresponding BibTex file,
 and is automatically added to the LAMMPS {log.cite} file.
 
-Citing the IM software (KIM infrastucture and specific PM or SM codes)
+Citing the IM software (KIM infrastructure and specific PM or SM codes)
 used in the simulation gives credit to the researchers who developed them
 and enables open source efforts like OpenKIM to function.
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index e383fddfa9..cf9b823ba3 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -884,6 +884,7 @@ Fogarty
 Foiles
 fopenmp
 forestgreen
+formatarg
 formulae
 Forschungszentrum
 Fortran

From 179b507107ce774f89e3b116697d974264013f1c Mon Sep 17 00:00:00 2001
From: Denis Taniguchi <denis.taniguchi@ncl.ac.uk>
Date: Fri, 26 Jul 2019 10:55:27 +0100
Subject: [PATCH 562/760] Fixing bug in nve/kk when using rmass.

---
 src/KOKKOS/fix_nve_kokkos.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp
index 6db8ff8c0f..740e6ff54b 100644
--- a/src/KOKKOS/fix_nve_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_kokkos.cpp
@@ -98,7 +98,7 @@ KOKKOS_INLINE_FUNCTION
 void FixNVEKokkos<DeviceType>::initial_integrate_rmass_item(int i) const
 {
   if (mask[i] & groupbit) {
-    const double dtfm = dtf / rmass[type[i]];
+    const double dtfm = dtf / rmass[i];
     v(i,0) += dtfm * f(i,0);
     v(i,1) += dtfm * f(i,1);
     v(i,2) += dtfm * f(i,2);

From 47689b4ad36198e7501d5bbd37419d658dce3c3f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2019 06:03:21 -0400
Subject: [PATCH 563/760] make include files independent of previously included
 headers. include them first in implementation files.

this is to be compliant with upcoming definition of include file policy
---
 src/KIM/fix_store_kim.cpp    | 2 +-
 src/KIM/fix_store_kim.h      | 1 -
 src/KIM/kim_init.cpp         | 2 +-
 src/KIM/kim_init.h           | 1 +
 src/KIM/kim_interactions.cpp | 2 +-
 src/KIM/kim_interactions.h   | 1 +
 src/KIM/kim_query.cpp        | 2 +-
 src/KIM/pair_kim.cpp         | 2 +-
 8 files changed, 7 insertions(+), 6 deletions(-)

diff --git a/src/KIM/fix_store_kim.cpp b/src/KIM/fix_store_kim.cpp
index 1bd924bcfb..16d606d2ed 100644
--- a/src/KIM/fix_store_kim.cpp
+++ b/src/KIM/fix_store_kim.cpp
@@ -54,8 +54,8 @@
    Designed for use with the kim-api-2.0.2 (and newer) package
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_store_kim.h"
+#include <cstring>
 extern "C" {
 #include "KIM_SimulatorModel.h"
 }
diff --git a/src/KIM/fix_store_kim.h b/src/KIM/fix_store_kim.h
index 655be83ad0..6baf480993 100644
--- a/src/KIM/fix_store_kim.h
+++ b/src/KIM/fix_store_kim.h
@@ -63,7 +63,6 @@ FixStyle(STORE/KIM,FixStoreKIM)
 #ifndef LMP_FIX_STORE_KIM_H
 #define LMP_FIX_STORE_KIM_H
 
-#include <cstdio>
 #include "fix.h"
 
 namespace LAMMPS_NS {
diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index 83638f3428..bae286aff6 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -55,11 +55,11 @@
    Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
+#include "kim_init.h"
 #include <cstring>
 #include <string>
 #include <sstream>
 #include <iomanip>
-#include "kim_init.h"
 #include "error.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/KIM/kim_init.h b/src/KIM/kim_init.h
index 7c7a24615b..2b5dc520c7 100644
--- a/src/KIM/kim_init.h
+++ b/src/KIM/kim_init.h
@@ -65,6 +65,7 @@ CommandStyle(kim_init,KimInit)
 #define LMP_KIM_INIT_H
 
 #include "pointers.h"
+#include <string>
 
 namespace LAMMPS_NS {
 
diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp
index d0fbb809d2..449b6bcb13 100644
--- a/src/KIM/kim_interactions.cpp
+++ b/src/KIM/kim_interactions.cpp
@@ -55,10 +55,10 @@
    Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
+#include "kim_interactions.h"
 #include <cstring>
 #include <string>
 #include <sstream>
-#include "kim_interactions.h"
 #include "error.h"
 #include "atom.h"
 #include "comm.h"
diff --git a/src/KIM/kim_interactions.h b/src/KIM/kim_interactions.h
index 6da1880f84..8172004d53 100644
--- a/src/KIM/kim_interactions.h
+++ b/src/KIM/kim_interactions.h
@@ -65,6 +65,7 @@ CommandStyle(kim_interactions,KimInteractions)
 #define LMP_KIM_INTERACTIONS_H
 
 #include "pointers.h"
+#include <string>
 
 namespace LAMMPS_NS {
 
diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index 85b865d03f..6688ed6690 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -54,11 +54,11 @@
    Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
+#include "kim_query.h"
 #include <mpi.h>
 #include <cstring>
 #include <string>
 #include <sstream>
-#include "kim_query.h"
 #include "comm.h"
 #include "error.h"
 #include "input.h"
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 50eef1de2b..74b92a3e2b 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -53,13 +53,13 @@
 /* ----------------------------------------------------------------------
    Designed for use with the kim-api-2.0.2 (and newer) package
 ------------------------------------------------------------------------- */
+#include "pair_kim.h"
 
 #include <cstring>
 #include <cstdlib>
 #include <string>
 
 // includes from LAMMPS
-#include "pair_kim.h"
 #include "atom.h"
 #include "comm.h"
 #include "universe.h"

From e8d891c0ddb78c5be220fb9ccdcdbba1fa24509f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2019 06:06:03 -0400
Subject: [PATCH 564/760] simplify installation of data folders and make it
 consistent

fixes #1586
---
 cmake/CMakeLists.txt | 8 +++-----
 1 file changed, 3 insertions(+), 5 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 0f99cc6274..7cd7b62c91 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -551,11 +551,9 @@ include(Documentation)
 ###############################################################################
 # Install potential and force field files in data directory
 ###############################################################################
-set(LAMMPS_INSTALL_POTENTIALS_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/potentials)
-install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_POTENTIALS_DIR})
-
-set(LAMMPS_INSTALL_FRC_FILES_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/frc_files)
-install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files/ DESTINATION ${LAMMPS_INSTALL_FRC_FILES_DIR})
+set(LAMMPS_INSTALL_DATADIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps)
+install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_DATADIR})
+install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files DESTINATION ${LAMMPS_INSTALL_DATADIR})
 
 configure_file(etc/profile.d/lammps.sh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh @ONLY)
 configure_file(etc/profile.d/lammps.csh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh @ONLY)

From ca1fece850217324c5566f96dbd54d3d8ab66dca Mon Sep 17 00:00:00 2001
From: Denis Taniguchi <denis.taniguchi@ncl.ac.uk>
Date: Fri, 26 Jul 2019 12:46:04 +0100
Subject: [PATCH 565/760] Fixing remaining wrong indexing of rmass in nve/kk.

---
 src/KOKKOS/fix_nve_kokkos.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp
index 740e6ff54b..ca7f728370 100644
--- a/src/KOKKOS/fix_nve_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_kokkos.cpp
@@ -154,7 +154,7 @@ KOKKOS_INLINE_FUNCTION
 void FixNVEKokkos<DeviceType>::final_integrate_rmass_item(int i) const
 {
   if (mask[i] & groupbit) {
-    const double dtfm = dtf / rmass[type[i]];
+    const double dtfm = dtf / rmass[i];
     v(i,0) += dtfm * f(i,0);
     v(i,1) += dtfm * f(i,1);
     v(i,2) += dtfm * f(i,2);

From 8d4f1896994e50d7f66ab1f66a7bf8bd306f48e0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2019 09:38:32 -0400
Subject: [PATCH 566/760] Revert "new versions of jacobi() method"

This reverts commit 39315268e885fba886a0ff30eccc619ffaa64c5f.
---
 src/math_extra.cpp | 223 ++++++++++++---------------------------------
 src/math_extra.h   |   9 +-
 2 files changed, 60 insertions(+), 172 deletions(-)

diff --git a/src/math_extra.cpp b/src/math_extra.cpp
index 4184e84b59..797d210d0e 100644
--- a/src/math_extra.cpp
+++ b/src/math_extra.cpp
@@ -13,7 +13,6 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Mike Brown (SNL)
-                        Arno Mayrhofer (DCS Computing), jacobi() functions
 ------------------------------------------------------------------------- */
 
 #include "math_extra.h"
@@ -96,189 +95,83 @@ int mldivide3(const double m[3][3], const double *v, double *ans)
 /* ----------------------------------------------------------------------
    compute evalues and evectors of 3x3 real symmetric matrix
    based on Jacobi rotations
-   two variants for passing in matrix
-
-   procedure jacobi(S ∈ Rn×n; out e ∈ Rn; out E ∈ Rn×n)
-     var
-       i, k, l, m, state ∈ N
-       s, c, t, p, y, d, r ∈ R
-       ind ∈ Nn
-       changed ∈ Ln
-     ! init e, E, and arrays ind, changed
-     E := I; state := n
-     for k := 1 to n do indk := maxind(k); ek := Skk; changedk := true endfor
-     while state≠0 do ! next rotation
-       m := 1 ! find index (k,l) of pivot p
-       for k := 2 to n−1 do
-         if │Sk indk│ > │Sm indm│ then m := k endif
-       endfor
-       k := m; l := indm; p := Skl
-       ! calculate c = cos φ, s = sin φ
-       y := (el−ek)/2; d := │y│+√(p2+y2)
-       r := √(p2+d2); c := d/r; s := p/r; t := p2/d
-       if y<0 then s := −s; t := −t endif
-       Skl := 0.0; update(k,−t); update(l,t)
-       ! rotate rows and columns k and l
-       for i := 1 to k−1 do rotate(i,k,i,l) endfor
-       for i := k+1 to l−1 do rotate(k,i,i,l) endfor
-       for i := l+1 to n do rotate(k,i,l,i) endfor
-       ! rotate eigenvectors
-       for i := 1 to n do
-         ┌   ┐    ┌     ┐┌   ┐
-         │Eik│    │c  −s││Eik│
-         │   │ := │     ││   │
-         │Eil│    │s   c││Eil│
-         └   ┘    └     ┘└   ┘
-       endfor
-       ! rows k, l have changed, update rows indk, indl
-       indk := maxind(k); indl := maxind(l)
-     loop
-   endproc
+   adapted from Numerical Recipes jacobi() function
 ------------------------------------------------------------------------- */
 
 int jacobi(double matrix[3][3], double *evalues, double evectors[3][3])
 {
-  evectors[0][0] = 1.0; evectors[0][1] = 0.0; evectors[0][2] = 0.0;
-  evectors[1][0] = 0.0; evectors[1][1] = 1.0; evectors[1][2] = 0.0;
-  evectors[2][0] = 0.0; evectors[2][1] = 0.0; evectors[2][2] = 1.0;
-  evalues[0] = 0.0; evalues[1] = 0.0; evalues[2] = 0.0;
-  double threshold = 0.0;
+  int i,j,k;
+  double tresh,theta,tau,t,sm,s,h,g,c,b[3],z[3];
 
-  for (int i = 0; i < 3; i++)
-    for (int j = i; j < 3; j++)
-      threshold += fabs(matrix[i][j]);
-
-  if (threshold < 1.0e-200) return 0;
-  threshold *= 1.0e-12;
-  int state = 2;
-  bool changed[3] = {true, true, true};
-
-  int iteration = 0;
-  while (state > 0 && iteration < MAXJACOBI) {
-    for (int k = 0; k < 2; k++) {
-      for (int l = k+1; l < 3; l++) {
-        const double p = matrix[k][l];
-        const double y = (matrix[l][l]-matrix[k][k])*0.5;
-        const double d = fabs(y)+sqrt(p*p + y*y);
-        const double r = sqrt(p*p + d*d);
-        const double c = r > threshold ? d/r : 1.0;
-        double s = r > threshold ? p/r : 0.0;
-        double t = d > threshold ? p*p/d : 0.0;
-        if (y < 0.0) {
-          s *= -1.0;
-          t *= -1.0;
-        }
-        matrix[k][l] = 0.0;
-        update_eigenvalue(matrix[k][k], changed[k], state, -t, threshold);
-        update_eigenvalue(matrix[l][l], changed[l], state,  t, threshold);
-        for (int i = 0; i < k; i++)
-          rotate(matrix[i][k], matrix[i][l],c,s);
-        for (int i = k+1; i < l; i++)
-          rotate(matrix[k][i], matrix[i][l],c,s);
-        for (int i = l+1; i < 3; i++)
-          rotate(matrix[k][i], matrix[l][i],c,s);
-        for (int i = 0; i < 3; i++)
-          rotate(evectors[i][k], evectors[i][l],c,s);
-      }
-    }
-    iteration++;
+  for (i = 0; i < 3; i++) {
+    for (j = 0; j < 3; j++) evectors[i][j] = 0.0;
+    evectors[i][i] = 1.0;
+  }
+  for (i = 0; i < 3; i++) {
+    b[i] = evalues[i] = matrix[i][i];
+    z[i] = 0.0;
   }
 
-  for (int i = 0; i < 3; i++)
-    evalues[i] = matrix[i][i];
+  for (int iter = 1; iter <= MAXJACOBI; iter++) {
+    sm = 0.0;
+    for (i = 0; i < 2; i++)
+      for (j = i+1; j < 3; j++)
+        sm += fabs(matrix[i][j]);
+    if (sm == 0.0) return 0;
 
-  if (iteration == MAXJACOBI) return 1;
-  return 0;
-}
+    if (iter < 4) tresh = 0.2*sm/(3*3);
+    else tresh = 0.0;
 
-int jacobi(double **matrix, double *evalues, double **evectors)
-{
-  evectors[0][0] = 1.0; evectors[0][1] = 0.0; evectors[0][2] = 0.0;
-  evectors[1][0] = 0.0; evectors[1][1] = 1.0; evectors[1][2] = 0.0;
-  evectors[2][0] = 0.0; evectors[2][1] = 0.0; evectors[2][2] = 1.0;
-  evalues[0] = 0.0; evalues[1] = 0.0; evalues[2] = 0.0;
-  double threshold = 0.0;
-
-  for (int i = 0; i < 3; i++)
-    for (int j = i; j < 3; j++)
-      threshold += fabs(matrix[i][j]);
-
-  if (threshold < 1.0e-200) return 0;
-  threshold *= 1.0e-12;
-  int state = 2;
-  bool changed[3] = {true, true, true};
-
-  int iteration = 0;
-  while (state > 0 && iteration < MAXJACOBI) {
-    for (int k = 0; k < 2; k++) {
-      for (int l = k+1; l < 3; l++) {
-        const double p = matrix[k][l];
-        const double y = (matrix[l][l]-matrix[k][k])*0.5;
-        const double d = fabs(y)+sqrt(p*p + y*y);
-        const double r = sqrt(p*p + d*d);
-        const double c = r > threshold ? d/r : 1.0;
-        double s = r > threshold ? p/r : 0.0;
-        double t = d > threshold ? p*p/d : 0.0;
-        if (y < 0.0) {
-          s *= -1.0;
-          t *= -1.0;
+    for (i = 0; i < 2; i++) {
+      for (j = i+1; j < 3; j++) {
+        g = 100.0*fabs(matrix[i][j]);
+        if (iter > 4 && fabs(evalues[i])+g == fabs(evalues[i])
+            && fabs(evalues[j])+g == fabs(evalues[j]))
+          matrix[i][j] = 0.0;
+        else if (fabs(matrix[i][j]) > tresh) {
+          h = evalues[j]-evalues[i];
+          if (fabs(h)+g == fabs(h)) t = (matrix[i][j])/h;
+          else {
+            theta = 0.5*h/(matrix[i][j]);
+            t = 1.0/(fabs(theta)+sqrt(1.0+theta*theta));
+            if (theta < 0.0) t = -t;
+          }
+          c = 1.0/sqrt(1.0+t*t);
+          s = t*c;
+          tau = s/(1.0+c);
+          h = t*matrix[i][j];
+          z[i] -= h;
+          z[j] += h;
+          evalues[i] -= h;
+          evalues[j] += h;
+          matrix[i][j] = 0.0;
+          for (k = 0; k < i; k++) rotate(matrix,k,i,k,j,s,tau);
+          for (k = i+1; k < j; k++) rotate(matrix,i,k,k,j,s,tau);
+          for (k = j+1; k < 3; k++) rotate(matrix,i,k,j,k,s,tau);
+          for (k = 0; k < 3; k++) rotate(evectors,k,i,k,j,s,tau);
         }
-        matrix[k][l] = 0.0;
-        update_eigenvalue(matrix[k][k], changed[k], state, -t, threshold);
-        update_eigenvalue(matrix[l][l], changed[l], state,  t, threshold);
-        for (int i = 0; i < k; i++)
-          rotate(matrix[i][k], matrix[i][l],c,s);
-        for (int i = k+1; i < l; i++)
-          rotate(matrix[k][i], matrix[i][l],c,s);
-        for (int i = l+1; i < 3; i++)
-          rotate(matrix[k][i], matrix[l][i],c,s);
-        for (int i = 0; i < 3; i++)
-          rotate(evectors[i][k], evectors[i][l],c,s);
       }
     }
-    iteration++;
+
+    for (i = 0; i < 3; i++) {
+      evalues[i] = b[i] += z[i];
+      z[i] = 0.0;
+    }
   }
-
-  for (int i = 0; i < 3; i++)
-    evalues[i] = matrix[i][i];
-
-  if (iteration == MAXJACOBI) return 1;
-  return 0;
+  return 1;
 }
 
 /* ----------------------------------------------------------------------
-   perform a single Jacobi rotation of Sij, Skl
-    ┌   ┐    ┌     ┐┌   ┐
-    │Skl│    │c  −s││Skl│
-    │   │ := │     ││   │
-    │Sij│    │s   c││Sij│
-    └   ┘    └     ┘└   ┘
+   perform a single Jacobi rotation
 ------------------------------------------------------------------------- */
 
-void rotate(double &matrix_kl, double &matrix_ij, 
-            const double c, const double s)
+void rotate(double matrix[3][3], int i, int j, int k, int l,
+            double s, double tau)
 {
-  const double tmp_kl = matrix_kl;
-  matrix_kl = c*matrix_kl - s*matrix_ij;
-  matrix_ij = s*tmp_kl    + c*matrix_ij;
-}
-
-/* ----------------------------------------------------------------------
-   update eigenvalue and its status
-------------------------------------------------------------------------- */
-
-void update_eigenvalue(double &eigenvalue, bool &changed, int &state, 
-                       const double t, const double threshold)
-{
-  eigenvalue += t;
-
-  if (changed && fabs(t) < threshold) {
-    changed = false;
-    state--;
-  } else if (!changed && fabs(t) > threshold) {
-    changed = true;
-    state++;
-  }
+  double g = matrix[i][j];
+  double h = matrix[k][l];
+  matrix[i][j] = g-s*(h+g*tau);
+  matrix[k][l] = h+s*(g-h*tau);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/math_extra.h b/src/math_extra.h
index ad8105d271..09b135c641 100644
--- a/src/math_extra.h
+++ b/src/math_extra.h
@@ -74,14 +74,9 @@ namespace MathExtra {
 
   void write3(const double mat[3][3]);
   int mldivide3(const double mat[3][3], const double *vec, double *ans);
-
   int jacobi(double matrix[3][3], double *evalues, double evectors[3][3]);
-  int jacobi(double **matrix, double *evalues, double **evectors);
-  void rotate(double &matrix_kl, double &matrix_ij, 
-              const double c, const double s);
-  void update_eigenvalue(double &eigenvalue, bool &changed, int &state, 
-                         const double t, const double threshold);
-
+  void rotate(double matrix[3][3], int i, int j, int k, int l,
+              double s, double tau);
   void richardson(double *q, double *m, double *w, double *moments, double dtq);
   void no_squish_rotate(int k, double *p, double *q, double *inertia,
                         double dt);

From 0bb9df76c2d132e66e79f482432ac2f33ec9781e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2019 09:58:18 -0400
Subject: [PATCH 567/760] correct shell profile variables to point to the
 installation directory

---
 cmake/etc/profile.d/lammps.csh.in | 4 ++--
 cmake/etc/profile.d/lammps.sh.in  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/cmake/etc/profile.d/lammps.csh.in b/cmake/etc/profile.d/lammps.csh.in
index 42f222d67c..1c13583914 100644
--- a/cmake/etc/profile.d/lammps.csh.in
+++ b/cmake/etc/profile.d/lammps.csh.in
@@ -1,4 +1,4 @@
 # set environment for LAMMPS and msi2lmp executables
 # to find potential and force field files
-if ( "$?LAMMPS_POTENTIALS" == 0 ) setenv LAMMPS_POTENTIALS @LAMMPS_POTENTIALS_DIR@
-if ( "$?MSI2LMP_LIBRARY" == 0 ) setenv MSI2LMP_LIBRARY @LAMMPS_FRC_FILES_DIR@
+if ( "$?LAMMPS_POTENTIALS" == 0 ) setenv LAMMPS_POTENTIALS @LAMMPS_INSTALL_DATADIR@/potentials
+if ( "$?MSI2LMP_LIBRARY" == 0 ) setenv MSI2LMP_LIBRARY @LAMMPS_INSTALL_DATADIR@/frc_files
diff --git a/cmake/etc/profile.d/lammps.sh.in b/cmake/etc/profile.d/lammps.sh.in
index c1967cb5b2..1542a8982f 100644
--- a/cmake/etc/profile.d/lammps.sh.in
+++ b/cmake/etc/profile.d/lammps.sh.in
@@ -1,5 +1,5 @@
 # set environment for LAMMPS and msi2lmp executables
 # to find potential and force field files
-LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS-@LAMMPS_POTENTIALS_DIR@}
-MSI2LMP_LIBRARY=${MSI2LMP_LIBRARY-@LAMMPS_FRC_FILES_DIR@}
+LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS-@LAMMPS_INSTALL_DATADIR@/potentials}
+MSI2LMP_LIBRARY=${MSI2LMP_LIBRARY-@LAMMPS_INSTALL_DATADIR@/frc_files}
 export LAMMPS_POTENTIALS MSI2LMP_LIBRARY

From 010cb0edf304035fafd16b7870dce1a4b05fc7b9 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Fri, 26 Jul 2019 11:10:54 -0500
Subject: [PATCH 568/760] Add warning to cmake if PKG_KIM=ON but DOWNLOAD_KIM
 not set & KIM is not found

This can be a scenario where the user has KIM installed but does not have the
environment setup correctly to be found.  The config. step should provide some
warning of this.  Otherwise, it is easy to miss the fact that KIM is being
downloaded and built.
---
 cmake/Modules/Packages/KIM.cmake | 1 +
 1 file changed, 1 insertion(+)

diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
index 1a9dcf83a4..5987ebbf0a 100644
--- a/cmake/Modules/Packages/KIM.cmake
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -9,6 +9,7 @@ if(PKG_KIM)
   if(KIM-API_FOUND)
     set(DOWNLOAD_KIM_DEFAULT OFF)
   else()
+    message(WARNING "KIM-API package not found.  We will download and build our own")
     set(DOWNLOAD_KIM_DEFAULT ON)
   endif()
   option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})

From 6a5902ec489b49386cf21b9d6fdc5487baa00f33 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Fri, 26 Jul 2019 11:14:46 -0500
Subject: [PATCH 569/760] Update kim_init to use
 KIM::Collections::GetItemType()

A bit of a cleaner solution.  Should be no visible change for users.
---
 src/KIM/kim_init.cpp | 100 ++++++++++++++++++++++++++-----------------
 1 file changed, 60 insertions(+), 40 deletions(-)

diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index bae286aff6..954a4b0f2c 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -164,21 +164,39 @@ void KimInit::determine_model_type_and_units(char * model_name,
   KIM_TemperatureUnit temperatureUnit;
   KIM_TimeUnit timeUnit;
   int units_accepted;
-  KIM_Model * kim_MO;
+  KIM_Collections * kim_Coll;
+  KIM_CollectionItemType itemType;
 
-  get_kim_unit_names(user_units, lengthUnit, energyUnit,
-                     chargeUnit, temperatureUnit, timeUnit, error);
-  int kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased,
-                                   lengthUnit,
-                                   energyUnit,
-                                   chargeUnit,
-                                   temperatureUnit,
-                                   timeUnit,
-                                   model_name,
-                                   &units_accepted,
-                                   &kim_MO);
+  int kim_error = KIM_Collections_Create(&kim_Coll);
+  if (kim_error) {
+    error->all(FLERR,"Unable to access KIM Collections to find Model.");
+  }
+
+  kim_error = KIM_Collections_GetItemType(kim_Coll, model_name, &itemType);
+  if (kim_error) {
+    error->all(FLERR,"KIM Model name not found.");
+  }
+  KIM_Collections_Destroy(&kim_Coll);
+
+  if (KIM_CollectionItemType_Equal(itemType,
+                                   KIM_COLLECTION_ITEM_TYPE_portableModel))
+  {
+    get_kim_unit_names(user_units, lengthUnit, energyUnit,
+                       chargeUnit, temperatureUnit, timeUnit, error);
+    KIM_Model * kim_MO;
+    int kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased,
+                                     lengthUnit,
+                                     energyUnit,
+                                     chargeUnit,
+                                     temperatureUnit,
+                                     timeUnit,
+                                     model_name,
+                                     &units_accepted,
+                                     &kim_MO);
+
+    if (kim_error)
+      error->all(FLERR,"Unable to load KIM Simulator Model.");
 
-  if (!kim_error) { // model is an MO
     model_type = MO;
     KIM_Model_Destroy(&kim_MO);
 
@@ -213,37 +231,39 @@ void KimInit::determine_model_type_and_units(char * model_name,
       error->all(FLERR,"KIM Model does not support the requested unit system");
     }
   }
+  else if (KIM_CollectionItemType_Equal(
+               itemType, KIM_COLLECTION_ITEM_TYPE_simulatorModel)) {
+    KIM_SimulatorModel * kim_SM;
+    kim_error = KIM_SimulatorModel_Create(model_name, &kim_SM);
+    if (kim_error)
+      error->all(FLERR,"Unable to load KIM Simulator Model.");
+    model_type = SM;
 
-  KIM_SimulatorModel * kim_SM;
-  kim_error = KIM_SimulatorModel_Create(model_name, &kim_SM);
-  if (kim_error)
-    error->all(FLERR,"KIM model name not found");
-  model_type = SM;
+    int sim_fields;
+    int sim_lines;
+    char const * sim_field;
+    char const * sim_value;
+    KIM_SimulatorModel_GetNumberOfSimulatorFields(kim_SM, &sim_fields);
+    KIM_SimulatorModel_CloseTemplateMap(kim_SM);
+    for (int i=0; i < sim_fields; ++i) {
+      KIM_SimulatorModel_GetSimulatorFieldMetadata(
+          kim_SM,i,&sim_lines,&sim_field);
 
-  int sim_fields;
-  int sim_lines;
-  char const * sim_field;
-  char const * sim_value;
-  KIM_SimulatorModel_GetNumberOfSimulatorFields(kim_SM, &sim_fields);
-  KIM_SimulatorModel_CloseTemplateMap(kim_SM);
-  for (int i=0; i < sim_fields; ++i) {
-    KIM_SimulatorModel_GetSimulatorFieldMetadata(
-        kim_SM,i,&sim_lines,&sim_field);
-
-    if (0 == strcmp(sim_field,"units")) {
-      KIM_SimulatorModel_GetSimulatorFieldLine(kim_SM,i,0,&sim_value);
-      int len=strlen(sim_value)+1;
-      *model_units = new char[len]; strcpy(*model_units,sim_value);
-      break;
+      if (0 == strcmp(sim_field,"units")) {
+        KIM_SimulatorModel_GetSimulatorFieldLine(kim_SM,i,0,&sim_value);
+        int len=strlen(sim_value)+1;
+        *model_units = new char[len]; strcpy(*model_units,sim_value);
+        break;
+      }
     }
-  }
-  KIM_SimulatorModel_Destroy(&kim_SM);
+    KIM_SimulatorModel_Destroy(&kim_SM);
 
-  if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0)) {
-    std::string mesg("Incompatible units for KIM Simulator Model, "
-                    "required units = ");
-    mesg += *model_units;
-    error->all(FLERR,mesg.c_str());
+    if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0)) {
+      std::string mesg("Incompatible units for KIM Simulator Model, "
+                       "required units = ");
+      mesg += *model_units;
+      error->all(FLERR,mesg.c_str());
+    }
   }
 }
 

From 17d6b317a77033dddd21cc3e259738b9359515bf Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 26 Jul 2019 10:37:22 -0600
Subject: [PATCH 570/760] Better workaround for Spectrum MPI

---
 src/KOKKOS/kokkos.cpp | 42 +++++++++++++++++++++++++++++++-----------
 1 file changed, 31 insertions(+), 11 deletions(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index f6ab8f5916..6f6602b947 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -38,11 +38,7 @@
 
 // OpenMPI supports detecting CUDA-aware MPI as of version 2.0.0
 
-// IBM Spectrum MPI looks like OpenMPI but defines MPIX_CUDA_AWARE_SUPPORT=0
-//  even when CUDA-aware MPI is available, and also has a runtime option
-//  to turn CUDA-aware MPI on/off, so support is unknown
-
-#if (OPEN_MPI) && !(defined SPECTRUM_MPI)
+#if (OPEN_MPI)
 #if (OMPI_MAJOR_VERSION >= 2)
 
 #include <mpi-ext.h>
@@ -211,7 +207,30 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   int nmpi = 0;
   MPI_Comm_size(world,&nmpi);
   if (nmpi > 0) {
-    if (have_cuda_aware == 0) {
+
+    // Check for IBM Spectrum MPI
+
+    int len;
+    char mpi_version[MPI_MAX_LIBRARY_VERSION_STRING];
+    MPI_Get_library_version(mpi_version, &len);
+    if (strstr(&mpi_version[0], "Spectrum") != NULL) {
+      int gpu_flag = 0;
+      char* str;
+      if (str = getenv("OMPI_MCA_pml_pami_enable_cuda")) {
+        if(!(strcmp(str,"1") == 0)) {
+          cuda_aware_flag = 1;
+          gpu_flag = 1;
+        }
+      }
+
+      if (!gpu_flag) {
+        if (me == 0)
+          error->warning(FLERR,"The Spectrum MPI '-gpu' flag is not set. Disabling CUDA-aware MPI");
+        cuda_aware_flag = 0;
+      }
+    }
+
+    if (cuda_aware_flag == 1 && have_cuda_aware == 0) {
       if (me == 0)
         error->warning(FLERR,"Turning off CUDA-aware MPI since it is not detected, "
                        "use '-pk kokkos cuda/aware on' to override");
@@ -220,7 +239,12 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     // MVAPICH2
 #if (defined MPICH) && (defined MVAPICH2_VERSION)
       char* str;
-      if (!(str = getenv("MV2_ENABLE_CUDA") && (!(strcmp(str,"1") == 0))) {
+      int gpu_flag = 0;
+      if (str = getenv("MV2_ENABLE_CUDA")
+        if (!(strcmp(str,"1") == 0))
+          gpu_flag = 1;
+
+      if (!gpu_flag) {
         if (me == 0)
           error->warning(FLERR,"MVAPICH2 'MV2_ENABLE_CUDA' environment variable is not set. Disabling CUDA-aware MPI");
         cuda_aware_flag = 0;
@@ -230,10 +254,6 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       if (me == 0)
         error->warning(FLERR,"Detected MPICH. Disabling CUDA-aware MPI");
       cuda_aware_flag = 0;
-#elif (defined SPECTRUM_MPI)
-  if (me == 0)
-    error->warning(FLERR,"Must use the '-gpu' flag with Spectrum MPI to enable "
-                          "CUDA-aware MPI support");
 #else
   if (me == 0)
     error->warning(FLERR,"Kokkos with CUDA assumes CUDA-aware MPI is available,"

From 0ba854b4ab28866387977419134c6afaea57e36d Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 26 Jul 2019 11:23:46 -0600
Subject: [PATCH 571/760] Add MPI_Get_library_version to STUBS library

---
 src/STUBS/mpi.c | 17 +++++++++++++++++
 src/STUBS/mpi.h |  2 ++
 2 files changed, 19 insertions(+)

diff --git a/src/STUBS/mpi.c b/src/STUBS/mpi.c
index af7a489bb1..c104a0ad7c 100644
--- a/src/STUBS/mpi.c
+++ b/src/STUBS/mpi.c
@@ -76,6 +76,23 @@ int MPI_Finalized(int *flag)
 
 /* ---------------------------------------------------------------------- */
 
+/* return "LAMMPS MPI STUBS" as name of the library */
+
+int MPI_Get_library_version(char *verison, int *resultlen)
+{
+  const char string[] = "LAMMPS MPI STUBS";
+  int len;
+
+  if (!version || !resultlen) return MPI_ERR_ARG;
+
+  len = strlen(string);
+  memcpy(version,string,len+1);
+  *resultlen = len;
+  return MPI_SUCCESS;
+}
+
+/* ---------------------------------------------------------------------- */
+
 /* return "localhost" as name of the processor */
 
 int MPI_Get_processor_name(char *name, int *resultlen)
diff --git a/src/STUBS/mpi.h b/src/STUBS/mpi.h
index 1eca1ec527..063dc542be 100644
--- a/src/STUBS/mpi.h
+++ b/src/STUBS/mpi.h
@@ -63,6 +63,7 @@ extern "C" {
 #define MPI_IN_PLACE NULL
 
 #define MPI_MAX_PROCESSOR_NAME 128
+#define MPI_MAX_LIBRARY_VERSION_STRING 128
 
 typedef void MPI_User_function(void *invec, void *inoutvec,
                                int *len, MPI_Datatype *datatype);
@@ -79,6 +80,7 @@ typedef struct _MPI_Status MPI_Status;
 int MPI_Init(int *argc, char ***argv);
 int MPI_Initialized(int *flag);
 int MPI_Finalized(int *flag);
+int MPI_Get_library_version(char *version, int *resultlen);
 int MPI_Get_processor_name(char *name, int *resultlen);
 int MPI_Get_version(int *major, int *minor);
 

From e816f0e7a6e74e828a7d8cb9be1d16d2f01b211b Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 26 Jul 2019 11:24:15 -0600
Subject: [PATCH 572/760] Cleanup of CUDA-aware MPI code

---
 src/KOKKOS/kokkos.cpp                    | 23 +++++++++--------------
 src/MAKE/MACHINES/Makefile.lassen_kokkos |  2 +-
 2 files changed, 10 insertions(+), 15 deletions(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 6f6602b947..18a4a3168f 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -214,20 +214,17 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     char mpi_version[MPI_MAX_LIBRARY_VERSION_STRING];
     MPI_Get_library_version(mpi_version, &len);
     if (strstr(&mpi_version[0], "Spectrum") != NULL) {
-      int gpu_flag = 0;
+      cuda_aware_flag = 0;
       char* str;
-      if (str = getenv("OMPI_MCA_pml_pami_enable_cuda")) {
-        if(!(strcmp(str,"1") == 0)) {
+      if (str = getenv("OMPI_MCA_pml_pami_enable_cuda"))
+        if((strcmp(str,"1") == 0)) {
+          have_cuda_aware = 1;
           cuda_aware_flag = 1;
-          gpu_flag = 1;
         }
-      }
 
-      if (!gpu_flag) {
+      if (!cuda_aware_flag)
         if (me == 0)
           error->warning(FLERR,"The Spectrum MPI '-gpu' flag is not set. Disabling CUDA-aware MPI");
-        cuda_aware_flag = 0;
-      }
     }
 
     if (cuda_aware_flag == 1 && have_cuda_aware == 0) {
@@ -239,16 +236,14 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     // MVAPICH2
 #if (defined MPICH) && (defined MVAPICH2_VERSION)
       char* str;
-      int gpu_flag = 0;
+      cuda_aware_flag = 0;
       if (str = getenv("MV2_ENABLE_CUDA")
-        if (!(strcmp(str,"1") == 0))
-          gpu_flag = 1;
+        if ((strcmp(str,"1") == 0))
+          cuda_aware_flag = 1;
 
-      if (!gpu_flag) {
+      if (!cuda_aware_flag)
         if (me == 0)
           error->warning(FLERR,"MVAPICH2 'MV2_ENABLE_CUDA' environment variable is not set. Disabling CUDA-aware MPI");
-        cuda_aware_flag = 0;
-      }
     // pure MPICH or some unsupported MPICH derivative
 #elif (defined MPICH) && !(defined MVAPICH2_VERSION)
       if (me == 0)
diff --git a/src/MAKE/MACHINES/Makefile.lassen_kokkos b/src/MAKE/MACHINES/Makefile.lassen_kokkos
index 669e599e3c..23697bfea2 100644
--- a/src/MAKE/MACHINES/Makefile.lassen_kokkos
+++ b/src/MAKE/MACHINES/Makefile.lassen_kokkos
@@ -44,7 +44,7 @@ LMP_INC =	-DLAMMPS_GZIP
 # PATH = path for MPI library
 # LIB = name of MPI library
 
-MPI_INC = -DSPECTRUM_MPI -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -I/usr/tce/packages/spectrum-mpi/spectrum-mpi-rolling-release-gcc-7.3.1/include
+MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -I/usr/tce/packages/spectrum-mpi/spectrum-mpi-rolling-release-gcc-7.3.1/include
 MPI_PATH = 
 MPI_LIB = -L/usr/tce/packages/spectrum-mpi/spectrum-mpi-rolling-release-gcc-7.3.1/lib -lmpi_ibm
 

From f2dbe186ca2ce3846a8e7a9abc3c533acf791e1a Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 26 Jul 2019 11:45:50 -0600
Subject: [PATCH 573/760] Fix typo

---
 src/STUBS/mpi.c | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/STUBS/mpi.c b/src/STUBS/mpi.c
index c104a0ad7c..cd92750b9a 100644
--- a/src/STUBS/mpi.c
+++ b/src/STUBS/mpi.c
@@ -78,7 +78,7 @@ int MPI_Finalized(int *flag)
 
 /* return "LAMMPS MPI STUBS" as name of the library */
 
-int MPI_Get_library_version(char *verison, int *resultlen)
+int MPI_Get_library_version(char *version, int *resultlen)
 {
   const char string[] = "LAMMPS MPI STUBS";
   int len;

From a5a1e27fb1d0692dcb7bf8b4a5bc25810a943719 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2019 15:42:34 -0400
Subject: [PATCH 574/760] refactor commands in the STUBS folder for 'make
 serial' and 'make clean-serial'

make so that for the "serial" make target we not only automatically build
the STUBS library, if it is missing, but also update its compilation when
there are changes and remove it on the "clean-serial" target.
---
 src/Makefile       | 7 +++++--
 src/STUBS/Makefile | 4 ++--
 2 files changed, 7 insertions(+), 4 deletions(-)

diff --git a/src/Makefile b/src/Makefile
index d611adc404..5db09db65a 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -198,8 +198,8 @@ gitversion:
 # shlib = shared lib in Obj_shared_machine
 
 .DEFAULT:
-	@if [ $@ = "serial" -a ! -f STUBS/libmpi_stubs.a ]; \
-	  then $(MAKE) mpi-stubs; fi
+	@if [ $@ = "serial" ]; \
+	  then cd STUBS; $(MAKE); cd ..; fi
 	@test -f MAKE/Makefile.$@ -o -f MAKE/OPTIONS/Makefile.$@ -o \
 	  -f MAKE/MACHINES/Makefile.$@ -o -f MAKE/MINE/Makefile.$@
 	@if [ ! -d $(objdir) ]; then mkdir $(objdir); fi
@@ -256,7 +256,10 @@ clean:
 
 clean-all:
 	rm -rf Obj_*
+
 clean-%:
+	@if [ $@ = "clean-serial" ]; \
+		then cd STUBS; $(MAKE) clean; cd ..; fi
 	rm -rf Obj_$(@:clean-%=%) Obj_shared_$(@:clean-%=%)
 
 # Create Makefile.list
diff --git a/src/STUBS/Makefile b/src/STUBS/Makefile
index 3649ddb383..3c3c3b46d9 100644
--- a/src/STUBS/Makefile
+++ b/src/STUBS/Makefile
@@ -28,7 +28,7 @@ ARCHFLAG =	rs
 
 # Targets
 
-lib:	$(OBJ)
+$(EXE):	$(OBJ)
 	$(ARCHIVE) $(ARCHFLAG) $(EXE) $(OBJ)
 
 clean:
@@ -41,4 +41,4 @@ clean:
 
 # Individual dependencies
 
-$(OBJ):	$(INC)
+$(OBJ):	$(INC) ../version.h

From a0e005f93c290ae12076546a2739bafee34d9e20 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2019 15:43:01 -0400
Subject: [PATCH 575/760] include LAMMPS version in STUBS library version
 string.

---
 src/STUBS/mpi.c | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/STUBS/mpi.c b/src/STUBS/mpi.c
index cd92750b9a..f56d3616c8 100644
--- a/src/STUBS/mpi.c
+++ b/src/STUBS/mpi.c
@@ -20,6 +20,7 @@
 #include <stdint.h>
 #include <sys/time.h>
 #include <mpi.h>
+#include "../version.h"
 
 /* data structure for double/int */
 
@@ -80,7 +81,7 @@ int MPI_Finalized(int *flag)
 
 int MPI_Get_library_version(char *version, int *resultlen)
 {
-  const char string[] = "LAMMPS MPI STUBS";
+  const char string[] = "LAMMPS MPI STUBS for LAMMPS version " LAMMPS_VERSION;
   int len;
 
   if (!version || !resultlen) return MPI_ERR_ARG;

From 94126e5424a2516b1b6e448c8c9c4195fc38e629 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2019 15:44:10 -0400
Subject: [PATCH 576/760] use MPI_Get_library_version() API to provide a more
 detailed version info, not just the MPI standard level

very chatty output (e.g. from MPICH) is truncated to the next line after 80 characters.
---
 src/info.cpp | 10 +++++++++-
 1 file changed, 9 insertions(+), 1 deletion(-)

diff --git a/src/info.cpp b/src/info.cpp
index 25b9879408..6241877c82 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -353,11 +353,19 @@ void Info::command(int narg, char **arg)
   }
 
   if (flags & COMM) {
-    int major,minor;
+    int major,minor,len;
+    char version[MPI_MAX_LIBRARY_VERSION_STRING];
+
     MPI_Get_version(&major,&minor);
+    MPI_Get_library_version(version,&len);
+    if (len > 80) {
+      char *ptr = strchr(version+80,'\n');
+      if (ptr) *ptr = '\0';
+    }
 
     fprintf(out,"\nCommunication information:\n");
     fprintf(out,"MPI library level: MPI v%d.%d\n",major,minor);
+    fprintf(out,"MPI version: %s\n",version);
     fprintf(out,"Comm style = %s,  Comm layout = %s\n",
             commstyles[comm->style], commlayout[comm->layout]);
     fprintf(out,"Communicate velocities for ghost atoms = %s\n",

From 0f10c55c1cbc693491c6d180807a7ca40f61b18a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2019 17:26:59 -0400
Subject: [PATCH 577/760] avoid recursive header inclusion

---
 lib/poems/system.h | 2 --
 1 file changed, 2 deletions(-)

diff --git a/lib/poems/system.h b/lib/poems/system.h
index 1b59395de7..573044ce33 100644
--- a/lib/poems/system.h
+++ b/lib/poems/system.h
@@ -15,7 +15,6 @@
  *      CONTACT:        anderk5@rpi.edu                                    *
  *_________________________________________________________________________*/
 
- 
 #ifndef SYSTEM_H
 #define SYSTEM_H
 
@@ -31,7 +30,6 @@
 #include "workspace.h"
 #include "matrixfun.h"
 #include "onsolver.h"
-#include "system.h"
 #include "inertialframe.h"
 #include "rigidbody.h"
 #include "revolutejoint.h"

From 2fba3d027a6a41866890acfe2b1975aac822d2bc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Jul 2019 14:44:47 -0400
Subject: [PATCH 578/760] fix small formatting issue

---
 doc/src/compute_hexorder_atom.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/compute_hexorder_atom.txt b/doc/src/compute_hexorder_atom.txt
index 082a3cad7a..3c58c3f4dd 100644
--- a/doc/src/compute_hexorder_atom.txt
+++ b/doc/src/compute_hexorder_atom.txt
@@ -65,7 +65,7 @@ In an isotropic liquid, local neighborhoods may still exhibit
 weak hexagonal symmetry, but because the orientational correlation
 decays quickly with distance, the value of phi will be different for
 different atoms, and so when {q}6 is averaged over all the atoms
-in the system, \|<{q}6>\| << 1.
+in the system, |<{q}6>| << 1.
 
 The value of {qn} is set to zero for atoms not in the
 specified compute group, as well as for atoms that have less than

From a0abd270b53f58dd99b702ee1fa2691960ee3738 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 29 Jul 2019 11:41:01 -0500
Subject: [PATCH 579/760] kim_query check for empty query result

---
 src/KIM/kim_query.cpp | 14 ++++++++++----
 1 file changed, 10 insertions(+), 4 deletions(-)

diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index 6688ed6690..e81e8c5d18 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -130,11 +130,13 @@ void KimQuery::command(int narg, char **arg)
   // as the first element, and then the error message
   // that was returned by the web server
 
+  char errmsg[1024];
   if (0 == strlen(value)) {
-    char errmsg[1024];
-
     sprintf(errmsg,"OpenKIM query failed: %s",value+1);
-        error->all(FLERR,errmsg);
+    error->all(FLERR,errmsg);
+  } else if (0 == strcmp(value,"EMPTY")) {
+    sprintf(errmsg,"OpenKIM query returned no results");
+    error->all(FLERR,errmsg);
   }
 
   char **varcmd = new char*[3];
@@ -269,7 +271,11 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
     if (value[len] == ']') {
       retval = new char[len];
       value[len] = '\0';
-      strcpy(retval,value+1);
+      if (0 == strcmp(value+1, "")) {
+        strcpy(retval,"EMPTY");
+      }
+      else
+        strcpy(retval,value+1);
     } else {
       retval = new char[len+2];
       retval[0] = '\0';

From 5307558727d3b7ea07a3a664aa9e550713547239 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2019 13:34:04 -0400
Subject: [PATCH 580/760] need to install some base C++ headers for C++ library
 use

---
 cmake/CMakeLists.txt | 34 ++++++++++++++++++++++++++++++++++
 1 file changed, 34 insertions(+)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 7cd7b62c91..eee595df7e 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -497,10 +497,44 @@ if(BUILD_LIB)
   if(LAMMPS_DEPS)
     add_dependencies(lammps ${LAMMPS_DEPS})
   endif()
+  set(LAMMPS_CXX_HEADERS
+    angle.h
+    atom.h
+    bond.h
+    citeme.h
+    comm.h
+    compute.h
+    dihedral.h
+    domain.h
+    error.h
+    fix.h
+    force.h
+    group.h
+    improper.h
+    input.h
+    kspace.h
+    lammps.h
+    lattice.h
+    lmppython.h
+    memory.h
+    modify.h
+    neighbor.h
+    neigh_list.h
+    output.h
+    pair.h
+    pointers.h
+    region.h
+    timer.h
+    universe.h
+    update.h
+    variable.h)
+  list(TRANSFORM LAMMPS_CXX_HEADERS PREPEND ${LAMMPS_SOURCE_DIR}/)
+
   set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX})
   set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
   install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
   install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
+  install(FILES ${LAMMPS_CXX_HEADERS} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
   configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc @ONLY)
   install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
   configure_file(FindLAMMPS.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake @ONLY)

From 96e0b03ede16ae551fde9fce4c2657e9d972181f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2019 13:38:38 -0400
Subject: [PATCH 581/760] .frc files only need to be installed if msi2lmp is
 built

---
 cmake/CMakeLists.txt | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index eee595df7e..eaa699106c 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -587,7 +587,9 @@ include(Documentation)
 ###############################################################################
 set(LAMMPS_INSTALL_DATADIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps)
 install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_DATADIR})
-install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files DESTINATION ${LAMMPS_INSTALL_DATADIR})
+if(BUILD_TOOLS)
+  install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files DESTINATION ${LAMMPS_INSTALL_DATADIR})
+endif()
 
 configure_file(etc/profile.d/lammps.sh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh @ONLY)
 configure_file(etc/profile.d/lammps.csh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh @ONLY)

From 6a1b61637bb7eaded180ef01167c7e3295af1ce6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2019 13:43:06 -0400
Subject: [PATCH 582/760] provide some more details about 'make install' with
 CMake

---
 doc/src/Build_cmake.txt | 9 +++++++--
 1 file changed, 7 insertions(+), 2 deletions(-)

diff --git a/doc/src/Build_cmake.txt b/doc/src/Build_cmake.txt
index a16ba995a8..8106b008bb 100644
--- a/doc/src/Build_cmake.txt
+++ b/doc/src/Build_cmake.txt
@@ -52,11 +52,16 @@ LAMMPS or need to re-compile LAMMPS repeatedly, installation of the
 ccache (= Compiler Cache) software may speed up repeated compilation
 even more.
 
-After compilation, you can optionally copy the LAMMPS executable and
-library into your system folders (by default under $HOME/.local) with:
+After compilation, you may optionally install the LAMMPS executable into
+your system with:
 
 make install    # optional, copy LAMMPS executable & library elsewhere :pre
 
+This will install the lammps executable and library (if requested), some
+tools (if configured) and additional files like library API headers, manpages,
+potential files. The location of the installation tree is set by the CMake
+variable "CMAKE_INSTALL_PREFIX" which defaults to $\{HOME\}/.local
+
 :line
 
 There are 3 variants of CMake: a command-line version (cmake), a text mode

From e0b20c4fd404cff90e2a6335862b1dcca69e22b3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2019 15:23:23 -0400
Subject: [PATCH 583/760] add false positive

---
 doc/src/Build_cmake.txt                     | 7 ++++---
 doc/utils/sphinx-config/false_positives.txt | 1 +
 2 files changed, 5 insertions(+), 3 deletions(-)

diff --git a/doc/src/Build_cmake.txt b/doc/src/Build_cmake.txt
index 8106b008bb..6eb23b2bb5 100644
--- a/doc/src/Build_cmake.txt
+++ b/doc/src/Build_cmake.txt
@@ -58,9 +58,10 @@ your system with:
 make install    # optional, copy LAMMPS executable & library elsewhere :pre
 
 This will install the lammps executable and library (if requested), some
-tools (if configured) and additional files like library API headers, manpages,
-potential files. The location of the installation tree is set by the CMake
-variable "CMAKE_INSTALL_PREFIX" which defaults to $\{HOME\}/.local
+tools (if configured) and additional files like library API headers,
+manpages, potential and force field files. The location of the installation
+tree is set by the CMake variable "CMAKE_INSTALL_PREFIX" which defaults
+to $\{HOME\}/.local
 
 :line
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index da5c869075..e6fdaf826b 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1539,6 +1539,7 @@ Mandelli
 Manh
 manifoldforce
 Manolopoulos
+manpages
 manybody
 MANYBODY
 Maras

From 2afc498a2b595157ef63c50894c03e5106b57dbc Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 29 Jul 2019 15:04:15 -0500
Subject: [PATCH 584/760] Add logging to kim_query (compile error at moment)

---
 src/KIM/kim_query.cpp | 15 ++++++++++++++-
 src/KIM/kim_query.h   |  4 ++++
 2 files changed, 18 insertions(+), 1 deletion(-)

diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index e81e8c5d18..e2bee158ed 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -154,14 +154,16 @@ void KimQuery::command(int narg, char **arg)
       varcmd[0] = const_cast<char *>(splitname.str().c_str());
       varcmd[2] = const_cast<char *>(token.c_str());
       input->variable->set(3,varcmd);
+      echo_var_assign(splitname.str(), varcmd[2]);
     }
   }
   else {
     varcmd[0] = varname;
     varcmd[1] = (char *) "string";
     varcmd[2] = value;
-
     input->variable->set(3,varcmd);
+
+    echo_var_assign(varname, value);
   }
 
   delete[] varcmd;
@@ -297,3 +299,14 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
   return retval;
 }
 #endif
+
+void KimQuery::echo_var_assign(std::string const & name,
+                               std::string const & value) const
+{
+  if (comm->me == 0) {
+    std::string mesg;
+    mesg = name + " = " + value + "\n";
+    if ((screen) && (input->echo_screen)) fputs(mesg.c_str(),screen);
+    if ((logfile) && (input->echo_log)) fputs(mesg.c_str(),logfile);
+  }
+}
diff --git a/src/KIM/kim_query.h b/src/KIM/kim_query.h
index b5433def79..9cffc9ad28 100644
--- a/src/KIM/kim_query.h
+++ b/src/KIM/kim_query.h
@@ -64,6 +64,7 @@ CommandStyle(kim_query,KimQuery)
 #define LMP_KIM_QUERY_H
 
 #include "pointers.h"
+#include <string>
 
 namespace LAMMPS_NS {
 
@@ -71,6 +72,9 @@ class KimQuery : protected Pointers {
  public:
   KimQuery(class LAMMPS *lmp) : Pointers(lmp) {};
   void command(int, char **);
+ private:
+  void echo_var_assign(std::string const & name, std::string const & value)
+  const;
 };
 
 }

From 0beb39c1af9cf93979452cdd84722c3118cbebfb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2019 15:59:42 -0400
Subject: [PATCH 585/760] fully integrate compute gyration/shape into doc build
 system

---
 doc/src/Commands_compute.txt                |   1 +
 doc/src/Eqs/compute_shape_parameters.jpg    | Bin 0 -> 7007 bytes
 doc/src/Eqs/compute_shape_parameters.tex    |   3 +-
 doc/src/Errors_messages.txt                 |   8 ++++
 doc/src/compute.txt                         |   1 +
 doc/src/compute_gyration.txt                |   3 +-
 doc/src/compute_gyration_shape.txt          |  48 ++++++++++----------
 doc/src/computes.txt                        |   1 +
 doc/src/lammps.book                         |   1 +
 doc/utils/sphinx-config/false_positives.txt |   6 +++
 10 files changed, 46 insertions(+), 26 deletions(-)
 create mode 100644 doc/src/Eqs/compute_shape_parameters.jpg

diff --git a/doc/src/Commands_compute.txt b/doc/src/Commands_compute.txt
index f566702609..3413116e80 100644
--- a/doc/src/Commands_compute.txt
+++ b/doc/src/Commands_compute.txt
@@ -66,6 +66,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "group/group"_compute_group_group.html,
 "gyration"_compute_gyration.html,
 "gyration/chunk"_compute_gyration_chunk.html,
+"gyration/shape"_compute_gyration_shape.html,
 "heat/flux"_compute_heat_flux.html,
 "heat/flux/tally"_compute_tally.html,
 "hexorder/atom"_compute_hexorder_atom.html,
diff --git a/doc/src/Eqs/compute_shape_parameters.jpg b/doc/src/Eqs/compute_shape_parameters.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..9e2374561b40690173497a2e1c9a28c869b0c819
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ziWXe_Fg35vkuGN@#Oe_2Be9RKqTWr%_>-sU{RYFGmnif+ev0&%BHlpd@rSK<GU1QW
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zTzZlo+f-kQ02a<jw=8rzGODOTVzlxX4~1-<%g4s!d(ko;<)c1T5-Ld7l!}jqJ@=ng
z!n|f}LtnOyutdLv)~alIe}!+<@V|1!7LihO^)7cO_LuoW_if}{=fg_AD=-)YCM4#^
zpNXfPKYa_Ge2M^_NQjOFt6_lWQ{FeYo<7-6iB-YXe=>Ydx)D=R-82t=JwR}uYYMa#
zrG;($+{-BY>fiokwu-<1XmNRkVDOumnOb@2XF_IymFxK2&sq>;Wv_)mM4tP`58kKm
zM*IbIj310<-|9I&;&|LGXEO-5Dc<}ZcaLVSWWif`wpeY7Gsm5UMW&bCE<P)#NI^aU
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KHx7Bs(*FWAm<U7w

literal 0
HcmV?d00001

diff --git a/doc/src/Eqs/compute_shape_parameters.tex b/doc/src/Eqs/compute_shape_parameters.tex
index af7a6777f6..8298efc6e0 100644
--- a/doc/src/Eqs/compute_shape_parameters.tex
+++ b/doc/src/Eqs/compute_shape_parameters.tex
@@ -1,5 +1,6 @@
-\documentstyle[12pt]{article}
+\documentclass[12pt]{article}
 
+\pagestyle{empty}
 \begin{document}
 
 \begin{eqnarray*}
diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index c55d3743ab..ddf7629782 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -2438,6 +2438,14 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Compute gyration ID does not exist for compute gyration/shape} :dt
+
+Self-explanatory. Provide a valid compute ID. :dd
+
+{Compute gyration/shape compute ID does not point to a gyration compute} :dt
+
+Self-explanatory. Provide and ID of a compute gyration command. :dd
+
 {Compute ID for compute reduce does not exist} :dt
 
 Self-explanatory. :dd
diff --git a/doc/src/compute.txt b/doc/src/compute.txt
index 53ed373aa5..5e77795089 100644
--- a/doc/src/compute.txt
+++ b/doc/src/compute.txt
@@ -213,6 +213,7 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "group/group"_compute_group_group.html - energy/force between two groups of atoms
 "gyration"_compute_gyration.html - radius of gyration of group of atoms
 "gyration/chunk"_compute_gyration_chunk.html - radius of gyration for each chunk
+"gyration/shape"_compute_gyration_shape.html - compute shape parameters from radius of gyration tensor
 "heat/flux"_compute_heat_flux.html - heat flux through a group of atoms
 "heat/flux/tally"_compute_tally.html -
 "hexorder/atom"_compute_hexorder_atom.html - bond orientational order parameter q6
diff --git a/doc/src/compute_gyration.txt b/doc/src/compute_gyration.txt
index 8deeddf585..054ac02007 100644
--- a/doc/src/compute_gyration.txt
+++ b/doc/src/compute_gyration.txt
@@ -67,6 +67,7 @@ distance^2 "units"_units.html respectively.
 
 [Related commands:]
 
-"compute gyration/chunk"_compute_gyration_chunk.html
+"compute gyration/chunk"_compute_gyration_chunk.html,
+"compute gyration/shape"_compute_gyration_shape.html
 
 [Default:] none
diff --git a/doc/src/compute_gyration_shape.txt b/doc/src/compute_gyration_shape.txt
index b9b62cfaa7..7c428aea8a 100644
--- a/doc/src/compute_gyration_shape.txt
+++ b/doc/src/compute_gyration_shape.txt
@@ -10,11 +10,11 @@ compute gyration/shape command :h3
 
 [Syntax:]
 
-compute ID group-ID gyration computeID :pre
+compute ID group-ID gyration compute-ID :pre
 
 ID, group-ID are documented in "compute"_compute.html command
 gyration/shape = style name of this compute command
-computeID = ID of "compute gyration"_compute_gyration.html command :ul
+compute-ID = ID of "compute gyration"_compute_gyration.html command :ul
 
 [Examples:]
 
@@ -23,42 +23,42 @@ compute 1 molecule gyration/shape pe :pre
 [Description:]
 
 Define a computation that calculates the eigenvalues of the gyration tensor of a
-group of atoms and three shape parameters. The computation includes all effects 
+group of atoms and three shape parameters. The computation includes all effects
 due to atoms passing thru periodic boundaries.
 
-The three computed shape parameters are the asphericity, b, the acylindricity, c, 
+The three computed shape parameters are the asphericity, b, the acylindricity, c,
 and the relative shape anisotropy, k:
 
 :c,image(Eqs/compute_shape_parameters.jpg)
 
-where lx ≤ ly ≤ lz are the three eigenvalues of the gyration tensor.
-The asphericity  is always non-negative and zero only when the three principal 
-moments are equal. This zero condition is met when the distribution of particles 
+where lx <= ly <= lz are the three eigenvalues of the gyration tensor.
+The asphericity  is always non-negative and zero only when the three principal
+moments are equal. This zero condition is met when the distribution of particles
 is spherically symmetric (hence the name asphericity) but also whenever the particle
- distribution is symmetric with respect to the three coordinate axes, e.g., 
-when the particles are distributed uniformly on a cube, tetrahedron or other Platonic 
-solid. The acylindricity is always non-negative and zero only when the two principal 
-moments are equal. This zero condition is met when the distribution of particles is 
-cylindrically symmetric (hence the name, acylindricity), but also whenever the particle 
-distribution is symmetric with respect to the two coordinate axes, e.g., when the 
-particles are distributed uniformly on a regular prism. the relative shape anisotropy 
-is bounded between zero (if all points are spherically symmetric) and one 
+distribution is symmetric with respect to the three coordinate axes, e.g.,
+when the particles are distributed uniformly on a cube, tetrahedron or other Platonic
+solid. The acylindricity is always non-negative and zero only when the two principal
+moments are equal. This zero condition is met when the distribution of particles is
+cylindrically symmetric (hence the name, acylindricity), but also whenever the particle
+distribution is symmetric with respect to the two coordinate axes, e.g., when the
+particles are distributed uniformly on a regular prism. the relative shape anisotropy
+is bounded between zero (if all points are spherically symmetric) and one
 (if all points lie on a line).
 
-NOTE: The coordinates of an atom contribute to the gyration tensor in 
-"unwrapped" form, by using the image flags associated with each atom.  
-See the "dump custom"_dump.html command for a discussion of "unwrapped" 
-coordinates. See the Atoms section of the "read_data"_read_data.html 
-command for a discussion of image flags and how they are set for each 
-atom.  You can reset the image flags (e.g. to 0) before invoking this 
+NOTE: The coordinates of an atom contribute to the gyration tensor in
+"unwrapped" form, by using the image flags associated with each atom.
+See the "dump custom"_dump.html command for a discussion of "unwrapped"
+coordinates. See the Atoms section of the "read_data"_read_data.html
+command for a discussion of image flags and how they are set for each
+atom.  You can reset the image flags (e.g. to 0) before invoking this
 compute by using the "set image"_set.html command.
 
 [Output info:]
 
 This compute calculates a global vector of
-length 6, which can be accessed by indices 1-6. The first three values are the 
+length 6, which can be accessed by indices 1-6. The first three values are the
 eigenvalues of the gyration tensor followed by the asphericity, the acylindricity
-and the relative shape anisotropy.  The computed values can be used by any command 
+and the relative shape anisotropy.  The computed values can be used by any command
 that uses global  vector values from a compute as input.  See the "Howto
 output"_Howto_output.html doc page for an overview of LAMMPS output
 options.
@@ -67,7 +67,7 @@ The vector values calculated by this compute are
 "intensive".  The first five vector values will be in
 distance^2 "units"_units.html while the sixth one is dimensionless.
 
-[Restrictions:] 
+[Restrictions:]
 
 This compute is part of the USER-MISC package.  It is only enabled if
 LAMMPS was built with that package.  See the "Build
diff --git a/doc/src/computes.txt b/doc/src/computes.txt
index 926b8da222..bced75439c 100644
--- a/doc/src/computes.txt
+++ b/doc/src/computes.txt
@@ -44,6 +44,7 @@ Computes :h1
    compute_group_group
    compute_gyration
    compute_gyration_chunk
+   compute_gyration_shape
    compute_heat_flux
    compute_hexorder_atom
    compute_improper
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 8abe9cffa1..c3f39f108b 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -455,6 +455,7 @@ compute_global_atom.html
 compute_group_group.html
 compute_gyration.html
 compute_gyration_chunk.html
+compute_gyration_shape.html
 compute_heat_flux.html
 compute_hexorder_atom.html
 compute_improper.html
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index da5c869075..2712641238 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -20,6 +20,7 @@ acolor
 acos
 Acta
 actinide
+acylindricity
 addforce
 Addington
 addtorque
@@ -113,6 +114,7 @@ askoose
 asphere
 ASPHERE
 aspherical
+asphericity
 Asq
 assignee
 Asta
@@ -481,6 +483,7 @@ cvff
 cwiggle
 cygwin
 Cygwin
+cylindrically
 Cyrot
 cyrstals
 Daivis
@@ -1514,6 +1517,7 @@ lz
 Maaravi
 Mackay
 Mackrodt
+Macromolecules
 macroparticle
 Madura
 Magda
@@ -2629,6 +2633,7 @@ superset
 supersphere
 Supinski
 surfactants
+Suter
 Sutmann
 svn
 sw
@@ -2690,6 +2695,7 @@ th
 Thakkar
 thb
 thei
+Theodorou
 Theor
 thermalization
 thermalize

From 0820ebc1438b508bbfbc65df061f2a29fe3e609c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2019 16:16:24 -0400
Subject: [PATCH 586/760] cleanup of compute gyration/shape code.

- use MathSpecial::square(x) instead of pow(x,2) for improved precision
and handling of small and negative numbers
- remove unused include statements
- no need to refetch the compute in every step. during init() is sufficient
---
 src/USER-MISC/compute_gyration_shape.cpp | 47 +++++++++++-------------
 src/USER-MISC/compute_gyration_shape.h   |  7 ++++
 2 files changed, 29 insertions(+), 25 deletions(-)

diff --git a/src/USER-MISC/compute_gyration_shape.cpp b/src/USER-MISC/compute_gyration_shape.cpp
index 0e566e671f..a0ee6089b7 100644
--- a/src/USER-MISC/compute_gyration_shape.cpp
+++ b/src/USER-MISC/compute_gyration_shape.cpp
@@ -16,17 +16,14 @@
  * ------------------------------------------------------------------------- */
 
 
+#include "compute_gyration_shape.h"
 #include <cmath>
 #include <cstring>
-#include "compute_gyration_shape.h"
-#include "math_extra.h"
-#include "update.h"
-#include "atom.h"
-#include "group.h"
-#include "domain.h"
 #include "error.h"
+#include "math_extra.h"
+#include "math_special.h"
 #include "modify.h"
-#include "compute.h"
+#include "update.h"
 
 using namespace LAMMPS_NS;
 
@@ -67,27 +64,26 @@ void ComputeGyrationShape::init()
   // check that the compute gyration command exist
   int icompute = modify->find_compute(id_gyration);
   if (icompute < 0)
-    error->all(FLERR,"Compute gyration does not exist for compute gyration/shape");
+    error->all(FLERR,"Compute gyration ID does not exist for "
+               "compute gyration/shape");
 
   // check the id_gyration corresponds really to a compute gyration command
   c_gyration = (Compute *) modify->compute[icompute];
   if (strcmp(c_gyration->style,"gyration") != 0)
-    error->all(FLERR,"Compute gyration/shape does not use gyration compute");
+    error->all(FLERR,"Compute gyration compute ID does not point to "
+               "gyration compute for compute gyration/shape");
 }
 
 /* ----------------------------------------------------------------------
-   compute shape parameters based on the eigenvalues of the gyration tensor of group of atoms
+   compute shape parameters based on the eigenvalues of the
+   gyration tensor of group of atoms
 ------------------------------------------------------------------------- */
 
 void ComputeGyrationShape::compute_vector()
 {
   invoked_vector = update->ntimestep;
-
-  // get the gyration tensor from the compute gyration
-  int icompute = modify->find_compute(id_gyration);
-  Compute *compute = modify->compute[icompute];
-  compute->compute_vector();
-  double *gyration_tensor = compute->vector;
+  c_gyration->compute_vector();
+  double *gyration_tensor = c_gyration->vector;
 
   // call the function for the calculation of the eigenvalues
   double ione[3][3], evalues[3], evectors[3][3];
@@ -100,7 +96,8 @@ void ComputeGyrationShape::compute_vector()
   ione[0][2] = ione[2][0] = gyration_tensor[5];
 
   int ierror = MathExtra::jacobi(ione,evalues,evectors);
-  if (ierror) error->all(FLERR, "Insufficient Jacobi rotations for gyration/shape");
+  if (ierror) error->all(FLERR, "Insufficient Jacobi rotations "
+                         "for gyration/shape");
 
   // sort the eigenvalues according to their size with bubble sort
   double t;
@@ -115,19 +112,19 @@ void ComputeGyrationShape::compute_vector()
   }
 
   // compute the shape parameters of the gyration tensor
-  double sq_eigen_x = pow(evalues[0], 2);
-  double sq_eigen_y = pow(evalues[1], 2);
-  double sq_eigen_z = pow(evalues[2], 2);
+  double sq_eigen_x = MathSpecial::square(evalues[0]);
+  double sq_eigen_y = MathSpecial::square(evalues[1]);
+  double sq_eigen_z = MathSpecial::square(evalues[2]);
 
-  double nominator = pow(sq_eigen_x, 2) + pow(sq_eigen_y, 2) + pow(sq_eigen_z, 2);
-  double denominator = pow(sq_eigen_x+sq_eigen_y+sq_eigen_z, 2);
+  double nominator = MathSpecial::square(sq_eigen_x)
+    + MathSpecial::square(sq_eigen_y)
+    + MathSpecial::square(sq_eigen_z);
+  double denominator = MathSpecial::square(sq_eigen_x+sq_eigen_y+sq_eigen_z);
 
   vector[0] = evalues[0];
   vector[1] = evalues[1];
   vector[2] = evalues[2];
   vector[3] = sq_eigen_z - 0.5*(sq_eigen_x + sq_eigen_y);
   vector[4] = sq_eigen_y - sq_eigen_x;
-  vector[5] = 0.5*(3*nominator/denominator -1);
-
+  vector[5] = 0.5*(3*nominator/denominator - 1.0);
 }
-
diff --git a/src/USER-MISC/compute_gyration_shape.h b/src/USER-MISC/compute_gyration_shape.h
index 1b39dd2e38..1d58f000dd 100644
--- a/src/USER-MISC/compute_gyration_shape.h
+++ b/src/USER-MISC/compute_gyration_shape.h
@@ -50,4 +50,11 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
+E: Compute gyration ID does not exist for compute gyration/shape
+
+Self-explanatory.  Provide a valid compute ID
+
+E: Compute gyration/shape compute ID does not point to a gyration compute
+
+Self-explanatory.  Provide an ID of a compute gyration command.
 */

From 0f059c56f946b9de88a869401370e6e874fd808c Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 29 Jul 2019 15:30:46 -0500
Subject: [PATCH 587/760] Add details about installing models to KIM example
 input

---
 examples/kim/in.kim-pm-query.melt |  9 +++++++++
 examples/kim/in.kim-pm.melt       |  9 +++++++++
 examples/kim/in.kim-sm.melt       | 11 ++++++++++-
 3 files changed, 28 insertions(+), 1 deletion(-)

diff --git a/examples/kim/in.kim-pm-query.melt b/examples/kim/in.kim-pm-query.melt
index d39dd2d464..fa04d90436 100644
--- a/examples/kim/in.kim-pm-query.melt
+++ b/examples/kim/in.kim-pm-query.melt
@@ -4,6 +4,15 @@
 # SW_StillingerWeber_1985_Si__MO_405512056662_005
 # is installed.  This can be done with the command
 #   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
 # Or, see https://openkim.org/doc/obtaining-models for alternative options.
 #
 
diff --git a/examples/kim/in.kim-pm.melt b/examples/kim/in.kim-pm.melt
index 999cf77180..9959a66793 100644
--- a/examples/kim/in.kim-pm.melt
+++ b/examples/kim/in.kim-pm.melt
@@ -4,6 +4,15 @@
 # SW_StillingerWeber_1985_Si__MO_405512056662_005
 # is installed.  This can be done with the command
 #   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
 # Or, see https://openkim.org/doc/obtaining-models for alternative options.
 #
 
diff --git a/examples/kim/in.kim-sm.melt b/examples/kim/in.kim-sm.melt
index 32f8c6170f..0ee8e9a857 100644
--- a/examples/kim/in.kim-sm.melt
+++ b/examples/kim/in.kim-sm.melt
@@ -4,7 +4,16 @@
 # Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
 # is installed.  This can be done with the command
 #   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# See https://openkim.org/doc/obtaining-models for alternative options.
 #
 
 variable	x index 1

From ea4107c4b433082aad60b811588e8e53fc1c1651 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2019 16:36:57 -0400
Subject: [PATCH 588/760] add write_echo() method to Input class for logging
 implicit commands where the echo command would send explicit ones

---
 src/KIM/kim_init.cpp         | 14 ++++----------
 src/KIM/kim_interactions.cpp |  3 +--
 src/KIM/kim_query.cpp        |  3 +--
 src/input.cpp                | 11 +++++++++++
 src/input.h                  |  5 ++---
 5 files changed, 19 insertions(+), 17 deletions(-)

diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index 954a4b0f2c..a4272caa01 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -377,8 +377,7 @@ void KimInit::kim_init_log_delimiter(std::string const begin_end) const
       mesg =
           "#=== END kim-init ============================================\n\n";
 
-    if ((screen) && (input->echo_screen)) fputs(mesg.c_str(),screen);
-    if ((logfile) && (input->echo_log)) fputs(mesg.c_str(),logfile);
+    input->write_echo(mesg.c_str());
   }
 }
 
@@ -425,8 +424,7 @@ void KimInit::do_variables(char *user_units, char *model_units)
     mesg += " to ";
     mesg += to;
     mesg += ":\n";
-    if ((screen) && (input->echo_screen)) fputs(mesg.c_str(),screen);
-    if ((logfile) && (input->echo_log)) fputs(mesg.c_str(),logfile);
+    input->write_echo(mesg.c_str());
   }
 
   for (int i = 0; i < nunits; i++) {
@@ -455,14 +453,10 @@ void KimInit::do_variables(char *user_units, char *model_units)
            << " internal "
            << std::setprecision(12) << std::scientific << conversion_factor
            << std::endl;
-      if ((screen) && (input->echo_screen)) fputs(mesg.str().c_str(),screen);
-      if ((logfile) && (input->echo_log)) fputs(mesg.str().c_str(),logfile);
+      input->write_echo(mesg.str().c_str());
     }
   }
-  if (comm->me == 0) {
-    if ((screen) && (input->echo_screen)) fputs("#\n",screen);
-    if ((logfile) && (input->echo_log)) fputs("#\n",logfile);
-  }
+  if (comm->me == 0) input->write_echo("#\n");
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp
index 449b6bcb13..7dbe523033 100644
--- a/src/KIM/kim_interactions.cpp
+++ b/src/KIM/kim_interactions.cpp
@@ -106,8 +106,7 @@ void KimInteractions::kim_interactions_log_delimiter(
       mesg =
           "#=== END kim_interactions ====================================\n\n";
 
-    if ((screen) && (input->echo_screen)) fputs(mesg.c_str(),screen);
-    if ((logfile) && (input->echo_log)) fputs(mesg.c_str(),logfile);
+    input->write_echo(mesg.c_str());
   }
 }
 
diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index e2bee158ed..1e699e74b0 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -306,7 +306,6 @@ void KimQuery::echo_var_assign(std::string const & name,
   if (comm->me == 0) {
     std::string mesg;
     mesg = name + " = " + value + "\n";
-    if ((screen) && (input->echo_screen)) fputs(mesg.c_str(),screen);
-    if ((logfile) && (input->echo_log)) fputs(mesg.c_str(),logfile);
+    input->write_echo(mesg.c_str());
   }
 }
diff --git a/src/input.cpp b/src/input.cpp
index 08e3655437..8bf4fc12e1 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -314,6 +314,17 @@ char *Input::one(const char *single)
   return command;
 }
 
+/* ----------------------------------------------------------------------
+   Send text to active echo file pointers
+------------------------------------------------------------------------- */
+void Input::write_echo(const char *txt)
+{
+  if (me == 0) {
+    if (echo_screen && screen) fputs(txt,screen);
+    if (echo_log && logfile) fputs(txt,logfile);
+  }
+}
+
 /* ----------------------------------------------------------------------
    parse copy of command line by inserting string terminators
    strip comment = all chars from # on
diff --git a/src/input.h b/src/input.h
index dc5a2670d4..b86982cb39 100644
--- a/src/input.h
+++ b/src/input.h
@@ -25,8 +25,6 @@ class Input : protected Pointers {
   friend class Info;
   friend class Error;
   friend class Deprecated;
-  friend class KimInit;
-  friend class KimInteractions;
 
  public:
   int narg;                    // # of command args
@@ -41,7 +39,8 @@ class Input : protected Pointers {
   void substitute(char *&, char *&, int &, int &, int);
                                  // substitute for variables in a string
   int expand_args(int, char **, int, char **&);  // expand args due to wildcard
-
+  void write_echo(const char *); // send text to active echo file pointers
+  
  protected:
   char *command;               // ptr to current command
   int echo_screen;             // 0 = no, 1 = yes

From 2ffc35297bfc7904051cbc18ec4c6ea7d6599d86 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2019 16:57:34 -0400
Subject: [PATCH 589/760] make kim_query log of variable setting look more like
 other KIM log messages

this adds BEGIN/END marker comments and echoes the actual command line
that the kim_query command implicitly executes
---
 src/KIM/kim_query.cpp | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index 1e699e74b0..cfb26c4d5e 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -305,7 +305,9 @@ void KimQuery::echo_var_assign(std::string const & name,
 {
   if (comm->me == 0) {
     std::string mesg;
-    mesg = name + " = " + value + "\n";
+    mesg = "#=== BEGIN kim_query =========================================\n";
+    mesg += "variable " + name + " string " + value + "\n";
+    mesg += "#=== END kim_query ===========================================\n";
     input->write_echo(mesg.c_str());
   }
 }

From c03e9c9711b5eed9ba3e2c589c18af4b5728e7e7 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 29 Jul 2019 16:11:08 -0500
Subject: [PATCH 590/760] Adjust write_echo() within kim_query

---
 src/KIM/kim_query.cpp | 23 +++++++++++++++++++++--
 src/KIM/kim_query.h   |  1 +
 2 files changed, 22 insertions(+), 2 deletions(-)

diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index cfb26c4d5e..e35afa9a8b 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -139,6 +139,7 @@ void KimQuery::command(int narg, char **arg)
     error->all(FLERR,errmsg);
   }
 
+  kim_query_log_delimiter("begin");
   char **varcmd = new char*[3];
   if (split) {
     int counter = 1;
@@ -165,6 +166,7 @@ void KimQuery::command(int narg, char **arg)
 
     echo_var_assign(varname, value);
   }
+  kim_query_log_delimiter("end");
 
   delete[] varcmd;
   delete[] value;
@@ -300,14 +302,31 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
 }
 #endif
 
+/* ---------------------------------------------------------------------- */
+
+void KimQuery::kim_query_log_delimiter(std::string const begin_end) const
+{
+  if (comm->me == 0) {
+    std::string mesg;
+    if (begin_end == "begin")
+      mesg =
+          "#=== BEGIN kim-query =========================================\n";
+    else if (begin_end == "end")
+      mesg =
+          "#=== END kim-query ===========================================\n\n";
+
+    input->write_echo(mesg.c_str());
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 void KimQuery::echo_var_assign(std::string const & name,
                                std::string const & value) const
 {
   if (comm->me == 0) {
     std::string mesg;
-    mesg = "#=== BEGIN kim_query =========================================\n";
     mesg += "variable " + name + " string " + value + "\n";
-    mesg += "#=== END kim_query ===========================================\n";
     input->write_echo(mesg.c_str());
   }
 }
diff --git a/src/KIM/kim_query.h b/src/KIM/kim_query.h
index 9cffc9ad28..33a37f5131 100644
--- a/src/KIM/kim_query.h
+++ b/src/KIM/kim_query.h
@@ -73,6 +73,7 @@ class KimQuery : protected Pointers {
   KimQuery(class LAMMPS *lmp) : Pointers(lmp) {};
   void command(int, char **);
  private:
+  void kim_query_log_delimiter(std::string const begin_end) const;
   void echo_var_assign(std::string const & name, std::string const & value)
   const;
 };

From 180c90acfbf412e7e2156f533d08441055daa129 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2019 20:21:31 -0400
Subject: [PATCH 591/760] use utils::strmatch() to more safely detect gravity
 fix

---
 src/GRANULAR/fix_pour.cpp | 9 ++++-----
 1 file changed, 4 insertions(+), 5 deletions(-)

diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index 3ffca8db9d..4972d8f3f4 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -32,6 +32,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -180,11 +181,9 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) :
   // assume grav = -magnitude at this point, enforce in init()
 
   int ifix;
-  for (ifix = 0; ifix < modify->nfix; ifix++) {
-    if (strcmp(modify->fix[ifix]->style,"gravity") == 0) break;
-    if (strcmp(modify->fix[ifix]->style,"gravity/omp") == 0) break;
-    if (strstr(modify->fix[ifix]->style,"gravity/kk") != NULL) break;
-  }
+  for (ifix = 0; ifix < modify->nfix; ifix++)
+    if (utils:strmatch(modify->fix[ifix]->style,"^gravity")) break;
+
   if (ifix == modify->nfix)
     error->all(FLERR,"No fix gravity defined for fix pour");
   grav = - ((FixGravity *) modify->fix[ifix])->magnitude * force->ftm2v;

From 5cb02781c24d48071d4c45d9b637c41e5abb5842 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2019 20:35:24 -0400
Subject: [PATCH 592/760] simplify checking for per chunk compute

---
 src/compute_chunk_spread_atom.cpp | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp
index 3d0cea1add..4beeb2b010 100644
--- a/src/compute_chunk_spread_atom.cpp
+++ b/src/compute_chunk_spread_atom.cpp
@@ -23,6 +23,7 @@
 #include "input.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -116,9 +117,7 @@ ComputeChunkSpreadAtom(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Compute ID for compute chunk/spread/atom "
                    "does not exist");
 
-      char *ptr = strstr(modify->compute[icompute]->style,"/chunk");
-      if (!ptr || (ptr !=  modify->compute[icompute]->style +
-                   strlen(modify->compute[icompute]->style) - strlen("/chunk")))
+      if (!utils::strmatch(modify->compute[icompute]->style,"/chunk$")
         error->all(FLERR,"Compute for compute chunk/spread/atom "
                    "does not calculate per-chunk values");
 

From 9f276be0e532cee13031b807303cb8ffb5b0d43f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2019 20:48:47 -0400
Subject: [PATCH 593/760] fix up legacy doc building for final kim doc files

---
 doc/src/lammps.book | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 79b410c783..a3ec9c568b 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -168,7 +168,7 @@ include.html
 info.html
 jump.html
 kim_query.html
-kim_style.html
+kim_commands.html
 label.html
 lattice.html
 log.html

From 90c678849ade82a139852971a5040039485ecfbf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2019 21:10:49 -0400
Subject: [PATCH 594/760] replace non-ascii characters with ASCII equivalents

---
 doc/src/compute.txt      |  2 +-
 doc/src/kim_commands.txt | 12 ++++++------
 2 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/doc/src/compute.txt b/doc/src/compute.txt
index 53ed373aa5..0741699e61 100644
--- a/doc/src/compute.txt
+++ b/doc/src/compute.txt
@@ -177,7 +177,7 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "angle"_compute_angle.html - energy of each angle sub-style
 "angle/local"_compute_angle_local.html - theta and energy of each angle
 "angmom/chunk"_compute_angmom_chunk.html - angular momentum for each chunk
-"basal/atom"_compute_basal_atom.html - calculates the hexagonal close-packed “c” lattice vector of each atom
+"basal/atom"_compute_basal_atom.html - calculates the hexagonal close-packed "c" lattice vector of each atom
 "body/local"_compute_body_local.html - attributes of body sub-particles
 "bond"_compute_bond.html - energy of each bond sub-style
 "bond/local"_compute_bond_local.html - distance and energy of each bond
diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 0bb7de03d6..93c4e8c4a8 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -258,12 +258,12 @@ variable xyfinal equal xy*$\{_u_distance\}
 variable xzfinal equal xz*$\{_u_distance\}
 variable yzfinal equal yz*$\{_u_distance\}
 change_box all x scale $\{_u_distance\} &
-               y scale $\{_u_distance\} &
-               z scale $\{_u_distance\} &
-               xy final $\{xyfinal\} &
-               xz final $\{xzfinal\} &
-               yz final $\{yzfinal\} &
-               remap  :pre
+                       y scale $\{_u_distance\} &
+                       z scale $\{_u_distance\} &
+                       xy final $\{xyfinal\} &
+                       xz final $\{xzfinal\} &
+                       yz final $\{yzfinal\} &
+                       remap  :pre
 
 NOTE: Unit conversion will only work if the conversion factors are placed in
 all appropriate places in the input script. It is up to the user to do this

From 9004ebc3fe8ebb38b1b64236eb7e95b144a6882e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2019 21:11:13 -0400
Subject: [PATCH 595/760] one more fixup for compatibility for old PDF build
 scheme

---
 doc/src/lammps.book | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index a3ec9c568b..b3808e18dc 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -42,6 +42,7 @@ Commands_compute.html
 Commands_pair.html
 Commands_bond.html
 Commands_kspace.html
+Commands_removed.html
 Packages.html
 Packages_standard.html
 Packages_user.html
@@ -167,7 +168,6 @@ if.html
 include.html
 info.html
 jump.html
-kim_query.html
 kim_commands.html
 label.html
 lattice.html

From 4289dbb78d3fe8267e2a91881e30a92c6dbbd461 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2019 22:28:29 -0400
Subject: [PATCH 596/760] clean up includes and whitespace

---
 src/USER-MISC/compute_momentum.cpp | 15 ++++++---------
 1 file changed, 6 insertions(+), 9 deletions(-)

diff --git a/src/USER-MISC/compute_momentum.cpp b/src/USER-MISC/compute_momentum.cpp
index f8fc0ec6ab..541b52d9c0 100644
--- a/src/USER-MISC/compute_momentum.cpp
+++ b/src/USER-MISC/compute_momentum.cpp
@@ -1,12 +1,9 @@
 
-#include <mpi.h>
 #include "compute_momentum.h"
+#include <mpi.h>
 #include "atom.h"
-#include "update.h"
-#include "force.h"
-#include "domain.h"
-#include "group.h"
 #include "error.h"
+#include "update.h"
 
 using namespace LAMMPS_NS;
 
@@ -45,14 +42,14 @@ void ComputeMomentum::compute_vector()
   if (rmass) {
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) {
-	for(int j = 0; j < 3; ++j)
-	  mom[j] += rmass[i] * v[i][j];
+        for(int j = 0; j < 3; ++j)
+          mom[j] += rmass[i] * v[i][j];
       }
   } else {
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit)
-	for(int j = 0; j < 3; ++j)
-	  mom[j] += mass[type[i]] * v[i][j];    
+        for(int j = 0; j < 3; ++j)
+          mom[j] += mass[type[i]] * v[i][j];
   }
 
   MPI_Allreduce(&mom, vector, 3, MPI_DOUBLE, MPI_SUM, world);

From c9f3f99ee84f2136acf5cb16c590289de41c4a14 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 29 Jul 2019 21:48:12 -0500
Subject: [PATCH 597/760] Update to kim-api-2.1.2

---
 cmake/Modules/Packages/KIM.cmake | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
index 5987ebbf0a..d9d028f6dc 100644
--- a/cmake/Modules/Packages/KIM.cmake
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -9,7 +9,9 @@ if(PKG_KIM)
   if(KIM-API_FOUND)
     set(DOWNLOAD_KIM_DEFAULT OFF)
   else()
-    message(WARNING "KIM-API package not found.  We will download and build our own")
+    if (NOT DOWNLOAD_KIM)
+      message(WARNING "KIM-API package not found.  We will download and build our own")
+    endif()
     set(DOWNLOAD_KIM_DEFAULT ON)
   endif()
   option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
@@ -22,8 +24,8 @@ if(PKG_KIM)
     enable_language(Fortran)
     include(ExternalProject)
     ExternalProject_Add(kim_build
-      URL https://s3.openkim.org/kim-api/kim-api-2.1.1.txz
-      URL_MD5 ae0ee413e026c6e93d35692db5966fb4
+      URL https://s3.openkim.org/kim-api/kim-api-2.1.2.txz
+      URL_MD5 6ac52e14ef52967fc7858220b208cba5
       BINARY_DIR build
       CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
                  -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}

From d201d6c2d11f8150d11e74ad58498fd1fc678d9e Mon Sep 17 00:00:00 2001
From: mkanski <michal.kanski@live.com>
Date: Tue, 30 Jul 2019 10:18:53 +0200
Subject: [PATCH 598/760] fix grammar error

---
 doc/src/create_atoms.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/create_atoms.txt b/doc/src/create_atoms.txt
index e673849793..2c97194cba 100644
--- a/doc/src/create_atoms.txt
+++ b/doc/src/create_atoms.txt
@@ -242,7 +242,7 @@ write_dump      all atom sinusoid.lammpstrj :pre
 
 :c,image(JPG/sinusoid_small.jpg,JPG/sinusoid.jpg)
 
-The {rotate} keyword allows to specify the orientation
+The {rotate} keyword allows specification of the orientation
 at which molecules are inserted.  The axis of rotation is
 determined by the rotation vector (Rx,Ry,Rz) that goes through the
 insertion point.  The specified {theta} determines the angle of

From 3ee86470bbb2cd93cca8c9d7b90d3937d7518c51 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2019 05:53:28 -0400
Subject: [PATCH 599/760] correct documentation URL for PLUMED

---
 doc/src/fix_plumed.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/fix_plumed.txt b/doc/src/fix_plumed.txt
index 97b3150a0b..86807f531d 100644
--- a/doc/src/fix_plumed.txt
+++ b/doc/src/fix_plumed.txt
@@ -114,5 +114,5 @@ The default options are plumedfile = NULL and outfile = NULL
 :link(PLUMED)
 [(PLUMED)] G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014)
 
-:link(plumeddocs,http://www.plumed.org/documentation)
+:link(plumeddocs,http://www.plumed.org/doc.html)
 :link(plumedhome,http://www.plumed.org/)

From 7ab7691c5122f5fc33c0b60bfa02b696d7ccb65d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2019 05:57:57 -0400
Subject: [PATCH 600/760] update PLUMED support to version 2.5.2

---
 cmake/Modules/Packages/USER-PLUMED.cmake | 4 ++--
 lib/plumed/Install.py                    | 3 ++-
 2 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake
index 35533f01ef..a9c5a59338 100644
--- a/cmake/Modules/Packages/USER-PLUMED.cmake
+++ b/cmake/Modules/Packages/USER-PLUMED.cmake
@@ -43,8 +43,8 @@ if(PKG_USER-PLUMED)
     message(STATUS "PLUMED download requested - we will build our own")
     include(ExternalProject)
     ExternalProject_Add(plumed_build
-      URL https://github.com/plumed/plumed2/releases/download/v2.5.1/plumed-src-2.5.1.tgz
-      URL_MD5 c2a7b519e32197a120cdf47e0f194f81
+      URL https://github.com/plumed/plumed2/releases/download/v2.5.2/plumed-src-2.5.2.tgz
+      URL_MD5 bd2f18346c788eb54e1e52f4f6acf41a
       BUILD_IN_SOURCE 1
       CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
                                                ${CONFIGURE_REQUEST_PIC}
diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index 3623a8cff0..a59200d1f8 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -17,7 +17,7 @@ parser = ArgumentParser(prog='Install.py',
 
 # settings
 
-version = "2.5.1"
+version = "2.5.2"
 mode = "static"
 
 # help message
@@ -44,6 +44,7 @@ checksums = { \
         '2.4.4' : '71ed465bdc7c2059e282dbda8d564e71', \
         '2.5.0' : '6224cd089493661e19ceacccd35cf911', \
         '2.5.1' : 'c2a7b519e32197a120cdf47e0f194f81', \
+        '2.5.2' : 'bd2f18346c788eb54e1e52f4f6acf41a', \
         }
 
 # parse and process arguments

From 3fdadb587554308e1db82e5d3ac4838850f61f58 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2019 06:02:47 -0400
Subject: [PATCH 601/760] add configuration for linking VTK 7.1 on Ubuntu 18.04

---
 lib/vtk/Makefile.lammps.ubuntu18.04_vtk7 | 12 ++++++++++++
 1 file changed, 12 insertions(+)
 create mode 100644 lib/vtk/Makefile.lammps.ubuntu18.04_vtk7

diff --git a/lib/vtk/Makefile.lammps.ubuntu18.04_vtk7 b/lib/vtk/Makefile.lammps.ubuntu18.04_vtk7
new file mode 100644
index 0000000000..c833a5f67c
--- /dev/null
+++ b/lib/vtk/Makefile.lammps.ubuntu18.04_vtk7
@@ -0,0 +1,12 @@
+# Settings that the LAMMPS build will import when this package library is used
+#
+# Ubuntu 18.04 installation of VTK7 library:
+# ------------------------------------------
+#
+# Execute the following installation command:
+#
+# $ sudo apt-get install libvtk7-dev
+#
+vtk_SYSINC = -I/usr/include/vtk7.1
+vtk_SYSLIB = -lvtkCommonCore-7.1 -lvtkIOCore-7.1 -lvtkIOXML-7.1 -lvtkIOLegacy-7.1 -lvtkCommonDataModel-7.1 -lvtkIOParallelXML-7.1
+vtk_SYSPATH = -L/usr/lib/x86_64-linux-gnu

From 3559c25bd9d91167e4dcec040dcda6348cdc349c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2019 06:35:35 -0400
Subject: [PATCH 602/760] add missing parenthesis

---
 src/compute_chunk_spread_atom.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp
index 4beeb2b010..a58c52d8e8 100644
--- a/src/compute_chunk_spread_atom.cpp
+++ b/src/compute_chunk_spread_atom.cpp
@@ -117,7 +117,7 @@ ComputeChunkSpreadAtom(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Compute ID for compute chunk/spread/atom "
                    "does not exist");
 
-      if (!utils::strmatch(modify->compute[icompute]->style,"/chunk$")
+      if (!utils::strmatch(modify->compute[icompute]->style,"/chunk$"))
         error->all(FLERR,"Compute for compute chunk/spread/atom "
                    "does not calculate per-chunk values");
 

From b0bccfd8a10b8418da9490c54c5e5ae83864b837 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2019 06:55:47 -0400
Subject: [PATCH 603/760] fix typo

---
 src/GRANULAR/fix_pour.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index 4972d8f3f4..f7cf408e78 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -182,7 +182,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) :
 
   int ifix;
   for (ifix = 0; ifix < modify->nfix; ifix++)
-    if (utils:strmatch(modify->fix[ifix]->style,"^gravity")) break;
+    if (utils::strmatch(modify->fix[ifix]->style,"^gravity")) break;
 
   if (ifix == modify->nfix)
     error->all(FLERR,"No fix gravity defined for fix pour");

From d1e8d7cbf88f102af94715f1cd65ec9936c2217f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2019 08:26:11 -0400
Subject: [PATCH 604/760] Step version string for next patch release

---
 doc/lammps.1       | 2 +-
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/lammps.1 b/doc/lammps.1
index 4685ad22a3..9a3d7e78c8 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,4 +1,4 @@
-.TH LAMMPS "19 July 2019" "2019-07-19"
+.TH LAMMPS "31 July 2019" "2019-07-31"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index 80d72aac57..927ee780e4 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="19 Jul 2019 version">
+<META NAME="docnumber" CONTENT="31 Jul 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-19 Jul 2019 version :c,h2
+31 Jul 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index 8a8cbec57e..9007966450 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "19 Jul 2019"
+#define LAMMPS_VERSION "31 Jul 2019"

From 354855147983862c1830af93970db678e3c2dc09 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 30 Jul 2019 08:49:58 -0600
Subject: [PATCH 605/760] Fix Kokkos package compile error

---
 src/KOKKOS/fix_neigh_history_kokkos.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp
index 5f53950fe6..8cfe7111dd 100644
--- a/src/KOKKOS/fix_neigh_history_kokkos.cpp
+++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp
@@ -99,7 +99,7 @@ void FixNeighHistoryKokkos<DeviceType>::pre_exchange()
 
   copymode = 0;
 
-  comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
+  maxexchange = (dnum+1)*maxpartner+1;
 }
 
 /* ---------------------------------------------------------------------- */

From 602b4a47c0dad33501990a0601b89ec29e8abfbb Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 30 Jul 2019 10:37:27 -0600
Subject: [PATCH 606/760] Fix failing regression test

---
 examples/USER/eff/Be-solid/data.Be-solid | 2016 +++++++++++-----------
 1 file changed, 1008 insertions(+), 1008 deletions(-)

diff --git a/examples/USER/eff/Be-solid/data.Be-solid b/examples/USER/eff/Be-solid/data.Be-solid
index e13aebf738..aa2e0a00aa 100644
--- a/examples/USER/eff/Be-solid/data.Be-solid
+++ b/examples/USER/eff/Be-solid/data.Be-solid
@@ -12115,7 +12115,7 @@ Atoms
 12099 2 0.000000 1 2.500000 5.740000 7.290779 1.756250
 12100 2 0.000000 -1 2.500000 5.740000 7.290779 1.756250
 12101 2 0.000000 1 2.500000 63.140000 5.965183 5.268750
-12102 2 0.000000 -1.000000 2.500000 63.140000 5.965183 5.268750
+12102 2 0.000000 -1 2.500000 63.140000 5.965183 5.268750
 12103 2 0.000000 1 2.500000 1.148000 1.988394 5.268750
 12104 2 0.000000 -1 2.500000 1.148000 1.988394 5.268750
 12105 2 0.000000 1 2.500000 3.444000 3.313991 8.781250
@@ -12123,7 +12123,7 @@ Atoms
 12107 2 0.000000 1 2.500000 5.740000 7.290779 8.781250
 12108 2 0.000000 -1 2.500000 5.740000 7.290779 8.781250
 12109 2 0.000000 1 2.500000 63.140000 5.965183 12.293750
-12110 2 0.000000 -1.000000 2.500000 63.140000 5.965183 12.293750
+12110 2 0.000000 -1 2.500000 63.140000 5.965183 12.293750
 12111 2 0.000000 1 2.500000 1.148000 1.988394 12.293750
 12112 2 0.000000 -1 2.500000 1.148000 1.988394 12.293750
 12113 2 0.000000 1 2.500000 3.444000 3.313991 15.806250
@@ -12131,7 +12131,7 @@ Atoms
 12115 2 0.000000 1 2.500000 5.740000 7.290779 15.806250
 12116 2 0.000000 -1 2.500000 5.740000 7.290779 15.806250
 12117 2 0.000000 1 2.500000 63.140000 5.965183 19.318750
-12118 2 0.000000 -1.000000 2.500000 63.140000 5.965183 19.318750
+12118 2 0.000000 -1 2.500000 63.140000 5.965183 19.318750
 12119 2 0.000000 1 2.500000 1.148000 1.988394 19.318750
 12120 2 0.000000 -1 2.500000 1.148000 1.988394 19.318750
 12121 2 0.000000 1 2.500000 3.444000 3.313991 22.831250
@@ -12139,7 +12139,7 @@ Atoms
 12123 2 0.000000 1 2.500000 5.740000 7.290779 22.831250
 12124 2 0.000000 -1 2.500000 5.740000 7.290779 22.831250
 12125 2 0.000000 1 2.500000 63.140000 5.965183 26.343750
-12126 2 0.000000 -1.000000 2.500000 63.140000 5.965183 26.343750
+12126 2 0.000000 -1 2.500000 63.140000 5.965183 26.343750
 12127 2 0.000000 1 2.500000 1.148000 1.988394 26.343750
 12128 2 0.000000 -1 2.500000 1.148000 1.988394 26.343750
 12129 2 0.000000 1 2.500000 3.444000 3.313991 29.856250
@@ -12147,7 +12147,7 @@ Atoms
 12131 2 0.000000 1 2.500000 5.740000 7.290779 29.856250
 12132 2 0.000000 -1 2.500000 5.740000 7.290779 29.856250
 12133 2 0.000000 1 2.500000 63.140000 5.965183 33.368750
-12134 2 0.000000 -1.000000 2.500000 63.140000 5.965183 33.368750
+12134 2 0.000000 -1 2.500000 63.140000 5.965183 33.368750
 12135 2 0.000000 1 2.500000 1.148000 1.988394 33.368750
 12136 2 0.000000 -1 2.500000 1.148000 1.988394 33.368750
 12137 2 0.000000 1 2.500000 3.444000 3.313991 36.881250
@@ -12155,7 +12155,7 @@ Atoms
 12139 2 0.000000 1 2.500000 5.740000 7.290779 36.881250
 12140 2 0.000000 -1 2.500000 5.740000 7.290779 36.881250
 12141 2 0.000000 1 2.500000 63.140000 5.965183 40.393750
-12142 2 0.000000 -1.000000 2.500000 63.140000 5.965183 40.393750
+12142 2 0.000000 -1 2.500000 63.140000 5.965183 40.393750
 12143 2 0.000000 1 2.500000 1.148000 1.988394 40.393750
 12144 2 0.000000 -1 2.500000 1.148000 1.988394 40.393750
 12145 2 0.000000 1 2.500000 3.444000 3.313991 43.906250
@@ -12163,7 +12163,7 @@ Atoms
 12147 2 0.000000 1 2.500000 5.740000 7.290779 43.906250
 12148 2 0.000000 -1 2.500000 5.740000 7.290779 43.906250
 12149 2 0.000000 1 2.500000 63.140000 5.965183 47.418750
-12150 2 0.000000 -1.000000 2.500000 63.140000 5.965183 47.418750
+12150 2 0.000000 -1 2.500000 63.140000 5.965183 47.418750
 12151 2 0.000000 1 2.500000 1.148000 1.988394 47.418750
 12152 2 0.000000 -1 2.500000 1.148000 1.988394 47.418750
 12153 2 0.000000 1 2.500000 3.444000 3.313991 50.931250
@@ -12171,7 +12171,7 @@ Atoms
 12155 2 0.000000 1 2.500000 5.740000 7.290779 50.931250
 12156 2 0.000000 -1 2.500000 5.740000 7.290779 50.931250
 12157 2 0.000000 1 2.500000 63.140000 5.965183 54.443750
-12158 2 0.000000 -1.000000 2.500000 63.140000 5.965183 54.443750
+12158 2 0.000000 -1 2.500000 63.140000 5.965183 54.443750
 12159 2 0.000000 1 2.500000 1.148000 1.988394 54.443750
 12160 2 0.000000 -1 2.500000 1.148000 1.988394 54.443750
 12161 2 0.000000 1 2.500000 3.444000 3.313991 57.956250
@@ -12179,7 +12179,7 @@ Atoms
 12163 2 0.000000 1 2.500000 5.740000 7.290779 57.956250
 12164 2 0.000000 -1 2.500000 5.740000 7.290779 57.956250
 12165 2 0.000000 1 2.500000 63.140000 5.965183 61.468750
-12166 2 0.000000 -1.000000 2.500000 63.140000 5.965183 61.468750
+12166 2 0.000000 -1 2.500000 63.140000 5.965183 61.468750
 12167 2 0.000000 1 2.500000 1.148000 1.988394 61.468750
 12168 2 0.000000 -1 2.500000 1.148000 1.988394 61.468750
 12169 2 0.000000 1 2.500000 3.444000 11.267568 1.756250
@@ -12187,7 +12187,7 @@ Atoms
 12171 2 0.000000 1 2.500000 5.740000 15.244357 1.756250
 12172 2 0.000000 -1 2.500000 5.740000 15.244357 1.756250
 12173 2 0.000000 1 2.500000 63.140000 13.918760 5.268750
-12174 2 0.000000 -1.000000 2.500000 63.140000 13.918760 5.268750
+12174 2 0.000000 -1 2.500000 63.140000 13.918760 5.268750
 12175 2 0.000000 1 2.500000 1.148000 9.941972 5.268750
 12176 2 0.000000 -1 2.500000 1.148000 9.941972 5.268750
 12177 2 0.000000 1 2.500000 3.444000 11.267568 8.781250
@@ -12195,7 +12195,7 @@ Atoms
 12179 2 0.000000 1 2.500000 5.740000 15.244357 8.781250
 12180 2 0.000000 -1 2.500000 5.740000 15.244357 8.781250
 12181 2 0.000000 1 2.500000 63.140000 13.918760 12.293750
-12182 2 0.000000 -1.000000 2.500000 63.140000 13.918760 12.293750
+12182 2 0.000000 -1 2.500000 63.140000 13.918760 12.293750
 12183 2 0.000000 1 2.500000 1.148000 9.941972 12.293750
 12184 2 0.000000 -1 2.500000 1.148000 9.941972 12.293750
 12185 2 0.000000 1 2.500000 3.444000 11.267568 15.806250
@@ -12203,7 +12203,7 @@ Atoms
 12187 2 0.000000 1 2.500000 5.740000 15.244357 15.806250
 12188 2 0.000000 -1 2.500000 5.740000 15.244357 15.806250
 12189 2 0.000000 1 2.500000 63.140000 13.918760 19.318750
-12190 2 0.000000 -1.000000 2.500000 63.140000 13.918760 19.318750
+12190 2 0.000000 -1 2.500000 63.140000 13.918760 19.318750
 12191 2 0.000000 1 2.500000 1.148000 9.941972 19.318750
 12192 2 0.000000 -1 2.500000 1.148000 9.941972 19.318750
 12193 2 0.000000 1 2.500000 3.444000 11.267568 22.831250
@@ -12211,7 +12211,7 @@ Atoms
 12195 2 0.000000 1 2.500000 5.740000 15.244357 22.831250
 12196 2 0.000000 -1 2.500000 5.740000 15.244357 22.831250
 12197 2 0.000000 1 2.500000 63.140000 13.918760 26.343750
-12198 2 0.000000 -1.000000 2.500000 63.140000 13.918760 26.343750
+12198 2 0.000000 -1 2.500000 63.140000 13.918760 26.343750
 12199 2 0.000000 1 2.500000 1.148000 9.941972 26.343750
 12200 2 0.000000 -1 2.500000 1.148000 9.941972 26.343750
 12201 2 0.000000 1 2.500000 3.444000 11.267568 29.856250
@@ -12219,7 +12219,7 @@ Atoms
 12203 2 0.000000 1 2.500000 5.740000 15.244357 29.856250
 12204 2 0.000000 -1 2.500000 5.740000 15.244357 29.856250
 12205 2 0.000000 1 2.500000 63.140000 13.918760 33.368750
-12206 2 0.000000 -1.000000 2.500000 63.140000 13.918760 33.368750
+12206 2 0.000000 -1 2.500000 63.140000 13.918760 33.368750
 12207 2 0.000000 1 2.500000 1.148000 9.941972 33.368750
 12208 2 0.000000 -1 2.500000 1.148000 9.941972 33.368750
 12209 2 0.000000 1 2.500000 3.444000 11.267568 36.881250
@@ -12227,7 +12227,7 @@ Atoms
 12211 2 0.000000 1 2.500000 5.740000 15.244357 36.881250
 12212 2 0.000000 -1 2.500000 5.740000 15.244357 36.881250
 12213 2 0.000000 1 2.500000 63.140000 13.918760 40.393750
-12214 2 0.000000 -1.000000 2.500000 63.140000 13.918760 40.393750
+12214 2 0.000000 -1 2.500000 63.140000 13.918760 40.393750
 12215 2 0.000000 1 2.500000 1.148000 9.941972 40.393750
 12216 2 0.000000 -1 2.500000 1.148000 9.941972 40.393750
 12217 2 0.000000 1 2.500000 3.444000 11.267568 43.906250
@@ -12235,7 +12235,7 @@ Atoms
 12219 2 0.000000 1 2.500000 5.740000 15.244357 43.906250
 12220 2 0.000000 -1 2.500000 5.740000 15.244357 43.906250
 12221 2 0.000000 1 2.500000 63.140000 13.918760 47.418750
-12222 2 0.000000 -1.000000 2.500000 63.140000 13.918760 47.418750
+12222 2 0.000000 -1 2.500000 63.140000 13.918760 47.418750
 12223 2 0.000000 1 2.500000 1.148000 9.941972 47.418750
 12224 2 0.000000 -1 2.500000 1.148000 9.941972 47.418750
 12225 2 0.000000 1 2.500000 3.444000 11.267568 50.931250
@@ -12243,7 +12243,7 @@ Atoms
 12227 2 0.000000 1 2.500000 5.740000 15.244357 50.931250
 12228 2 0.000000 -1 2.500000 5.740000 15.244357 50.931250
 12229 2 0.000000 1 2.500000 63.140000 13.918760 54.443750
-12230 2 0.000000 -1.000000 2.500000 63.140000 13.918760 54.443750
+12230 2 0.000000 -1 2.500000 63.140000 13.918760 54.443750
 12231 2 0.000000 1 2.500000 1.148000 9.941972 54.443750
 12232 2 0.000000 -1 2.500000 1.148000 9.941972 54.443750
 12233 2 0.000000 1 2.500000 3.444000 11.267568 57.956250
@@ -12251,7 +12251,7 @@ Atoms
 12235 2 0.000000 1 2.500000 5.740000 15.244357 57.956250
 12236 2 0.000000 -1 2.500000 5.740000 15.244357 57.956250
 12237 2 0.000000 1 2.500000 63.140000 13.918760 61.468750
-12238 2 0.000000 -1.000000 2.500000 63.140000 13.918760 61.468750
+12238 2 0.000000 -1 2.500000 63.140000 13.918760 61.468750
 12239 2 0.000000 1 2.500000 1.148000 9.941972 61.468750
 12240 2 0.000000 -1 2.500000 1.148000 9.941972 61.468750
 12241 2 0.000000 1 2.500000 3.444000 19.221145 1.756250
@@ -12259,7 +12259,7 @@ Atoms
 12243 2 0.000000 1 2.500000 5.740000 23.197934 1.756250
 12244 2 0.000000 -1 2.500000 5.740000 23.197934 1.756250
 12245 2 0.000000 1 2.500000 63.140000 21.872338 5.268750
-12246 2 0.000000 -1.000000 2.500000 63.140000 21.872338 5.268750
+12246 2 0.000000 -1 2.500000 63.140000 21.872338 5.268750
 12247 2 0.000000 1 2.500000 1.148000 17.895549 5.268750
 12248 2 0.000000 -1 2.500000 1.148000 17.895549 5.268750
 12249 2 0.000000 1 2.500000 3.444000 19.221145 8.781250
@@ -12267,7 +12267,7 @@ Atoms
 12251 2 0.000000 1 2.500000 5.740000 23.197934 8.781250
 12252 2 0.000000 -1 2.500000 5.740000 23.197934 8.781250
 12253 2 0.000000 1 2.500000 63.140000 21.872338 12.293750
-12254 2 0.000000 -1.000000 2.500000 63.140000 21.872338 12.293750
+12254 2 0.000000 -1 2.500000 63.140000 21.872338 12.293750
 12255 2 0.000000 1 2.500000 1.148000 17.895549 12.293750
 12256 2 0.000000 -1 2.500000 1.148000 17.895549 12.293750
 12257 2 0.000000 1 2.500000 3.444000 19.221145 15.806250
@@ -12275,7 +12275,7 @@ Atoms
 12259 2 0.000000 1 2.500000 5.740000 23.197934 15.806250
 12260 2 0.000000 -1 2.500000 5.740000 23.197934 15.806250
 12261 2 0.000000 1 2.500000 63.140000 21.872338 19.318750
-12262 2 0.000000 -1.000000 2.500000 63.140000 21.872338 19.318750
+12262 2 0.000000 -1 2.500000 63.140000 21.872338 19.318750
 12263 2 0.000000 1 2.500000 1.148000 17.895549 19.318750
 12264 2 0.000000 -1 2.500000 1.148000 17.895549 19.318750
 12265 2 0.000000 1 2.500000 3.444000 19.221145 22.831250
@@ -12283,7 +12283,7 @@ Atoms
 12267 2 0.000000 1 2.500000 5.740000 23.197934 22.831250
 12268 2 0.000000 -1 2.500000 5.740000 23.197934 22.831250
 12269 2 0.000000 1 2.500000 63.140000 21.872338 26.343750
-12270 2 0.000000 -1.000000 2.500000 63.140000 21.872338 26.343750
+12270 2 0.000000 -1 2.500000 63.140000 21.872338 26.343750
 12271 2 0.000000 1 2.500000 1.148000 17.895549 26.343750
 12272 2 0.000000 -1 2.500000 1.148000 17.895549 26.343750
 12273 2 0.000000 1 2.500000 3.444000 19.221145 29.856250
@@ -12291,7 +12291,7 @@ Atoms
 12275 2 0.000000 1 2.500000 5.740000 23.197934 29.856250
 12276 2 0.000000 -1 2.500000 5.740000 23.197934 29.856250
 12277 2 0.000000 1 2.500000 63.140000 21.872338 33.368750
-12278 2 0.000000 -1.000000 2.500000 63.140000 21.872338 33.368750
+12278 2 0.000000 -1 2.500000 63.140000 21.872338 33.368750
 12279 2 0.000000 1 2.500000 1.148000 17.895549 33.368750
 12280 2 0.000000 -1 2.500000 1.148000 17.895549 33.368750
 12281 2 0.000000 1 2.500000 3.444000 19.221145 36.881250
@@ -12299,7 +12299,7 @@ Atoms
 12283 2 0.000000 1 2.500000 5.740000 23.197934 36.881250
 12284 2 0.000000 -1 2.500000 5.740000 23.197934 36.881250
 12285 2 0.000000 1 2.500000 63.140000 21.872338 40.393750
-12286 2 0.000000 -1.000000 2.500000 63.140000 21.872338 40.393750
+12286 2 0.000000 -1 2.500000 63.140000 21.872338 40.393750
 12287 2 0.000000 1 2.500000 1.148000 17.895549 40.393750
 12288 2 0.000000 -1 2.500000 1.148000 17.895549 40.393750
 12289 2 0.000000 1 2.500000 3.444000 19.221145 43.906250
@@ -12307,7 +12307,7 @@ Atoms
 12291 2 0.000000 1 2.500000 5.740000 23.197934 43.906250
 12292 2 0.000000 -1 2.500000 5.740000 23.197934 43.906250
 12293 2 0.000000 1 2.500000 63.140000 21.872338 47.418750
-12294 2 0.000000 -1.000000 2.500000 63.140000 21.872338 47.418750
+12294 2 0.000000 -1 2.500000 63.140000 21.872338 47.418750
 12295 2 0.000000 1 2.500000 1.148000 17.895549 47.418750
 12296 2 0.000000 -1 2.500000 1.148000 17.895549 47.418750
 12297 2 0.000000 1 2.500000 3.444000 19.221145 50.931250
@@ -12315,7 +12315,7 @@ Atoms
 12299 2 0.000000 1 2.500000 5.740000 23.197934 50.931250
 12300 2 0.000000 -1 2.500000 5.740000 23.197934 50.931250
 12301 2 0.000000 1 2.500000 63.140000 21.872338 54.443750
-12302 2 0.000000 -1.000000 2.500000 63.140000 21.872338 54.443750
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 20064 2 0.000000 -1 2.500000 60.844000 49.709858 40.393750
 20065 2 0.000000 1 2.500000 63.140000 51.035454 43.906250
@@ -20083,7 +20083,7 @@ Atoms
 20067 2 0.000000 1 2.500000 1.148000 55.012243 43.906250
 20068 2 0.000000 -1 2.500000 1.148000 55.012243 43.906250
 20069 2 0.000000 1 2.500000 58.548000 53.686647 47.418750
-20070 2 0.000000 -1.000000 2.500000 58.548000 53.686647 47.418750
+20070 2 0.000000 -1 2.500000 58.548000 53.686647 47.418750
 20071 2 0.000000 1 2.500000 60.844000 49.709858 47.418750
 20072 2 0.000000 -1 2.500000 60.844000 49.709858 47.418750
 20073 2 0.000000 1 2.500000 63.140000 51.035454 50.931250
@@ -20091,7 +20091,7 @@ Atoms
 20075 2 0.000000 1 2.500000 1.148000 55.012243 50.931250
 20076 2 0.000000 -1 2.500000 1.148000 55.012243 50.931250
 20077 2 0.000000 1 2.500000 58.548000 53.686647 54.443750
-20078 2 0.000000 -1.000000 2.500000 58.548000 53.686647 54.443750
+20078 2 0.000000 -1 2.500000 58.548000 53.686647 54.443750
 20079 2 0.000000 1 2.500000 60.844000 49.709858 54.443750
 20080 2 0.000000 -1 2.500000 60.844000 49.709858 54.443750
 20081 2 0.000000 1 2.500000 63.140000 51.035454 57.956250
@@ -20099,7 +20099,7 @@ Atoms
 20083 2 0.000000 1 2.500000 1.148000 55.012243 57.956250
 20084 2 0.000000 -1 2.500000 1.148000 55.012243 57.956250
 20085 2 0.000000 1 2.500000 58.548000 53.686647 61.468750
-20086 2 0.000000 -1.000000 2.500000 58.548000 53.686647 61.468750
+20086 2 0.000000 -1 2.500000 58.548000 53.686647 61.468750
 20087 2 0.000000 1 2.500000 60.844000 49.709858 61.468750
 20088 2 0.000000 -1 2.500000 60.844000 49.709858 61.468750
 20089 2 0.000000 1 2.500000 63.140000 58.989032 1.756250
@@ -20107,7 +20107,7 @@ Atoms
 20091 2 0.000000 1 2.500000 1.148000 62.965820 1.756250
 20092 2 0.000000 -1 2.500000 1.148000 62.965820 1.756250
 20093 2 0.000000 1 2.500000 58.548000 61.640224 5.268750
-20094 2 0.000000 -1.000000 2.500000 58.548000 61.640224 5.268750
+20094 2 0.000000 -1 2.500000 58.548000 61.640224 5.268750
 20095 2 0.000000 1 2.500000 60.844000 57.663435 5.268750
 20096 2 0.000000 -1 2.500000 60.844000 57.663435 5.268750
 20097 2 0.000000 1 2.500000 63.140000 58.989032 8.781250
@@ -20115,7 +20115,7 @@ Atoms
 20099 2 0.000000 1 2.500000 1.148000 62.965820 8.781250
 20100 2 0.000000 -1 2.500000 1.148000 62.965820 8.781250
 20101 2 0.000000 1 2.500000 58.548000 61.640224 12.293750
-20102 2 0.000000 -1.000000 2.500000 58.548000 61.640224 12.293750
+20102 2 0.000000 -1 2.500000 58.548000 61.640224 12.293750
 20103 2 0.000000 1 2.500000 60.844000 57.663435 12.293750
 20104 2 0.000000 -1 2.500000 60.844000 57.663435 12.293750
 20105 2 0.000000 1 2.500000 63.140000 58.989032 15.806250
@@ -20123,7 +20123,7 @@ Atoms
 20107 2 0.000000 1 2.500000 1.148000 62.965820 15.806250
 20108 2 0.000000 -1 2.500000 1.148000 62.965820 15.806250
 20109 2 0.000000 1 2.500000 58.548000 61.640224 19.318750
-20110 2 0.000000 -1.000000 2.500000 58.548000 61.640224 19.318750
+20110 2 0.000000 -1 2.500000 58.548000 61.640224 19.318750
 20111 2 0.000000 1 2.500000 60.844000 57.663435 19.318750
 20112 2 0.000000 -1 2.500000 60.844000 57.663435 19.318750
 20113 2 0.000000 1 2.500000 63.140000 58.989032 22.831250
@@ -20131,7 +20131,7 @@ Atoms
 20115 2 0.000000 1 2.500000 1.148000 62.965820 22.831250
 20116 2 0.000000 -1 2.500000 1.148000 62.965820 22.831250
 20117 2 0.000000 1 2.500000 58.548000 61.640224 26.343750
-20118 2 0.000000 -1.000000 2.500000 58.548000 61.640224 26.343750
+20118 2 0.000000 -1 2.500000 58.548000 61.640224 26.343750
 20119 2 0.000000 1 2.500000 60.844000 57.663435 26.343750
 20120 2 0.000000 -1 2.500000 60.844000 57.663435 26.343750
 20121 2 0.000000 1 2.500000 63.140000 58.989032 29.856250
@@ -20139,7 +20139,7 @@ Atoms
 20123 2 0.000000 1 2.500000 1.148000 62.965820 29.856250
 20124 2 0.000000 -1 2.500000 1.148000 62.965820 29.856250
 20125 2 0.000000 1 2.500000 58.548000 61.640224 33.368750
-20126 2 0.000000 -1.000000 2.500000 58.548000 61.640224 33.368750
+20126 2 0.000000 -1 2.500000 58.548000 61.640224 33.368750
 20127 2 0.000000 1 2.500000 60.844000 57.663435 33.368750
 20128 2 0.000000 -1 2.500000 60.844000 57.663435 33.368750
 20129 2 0.000000 1 2.500000 63.140000 58.989032 36.881250
@@ -20147,7 +20147,7 @@ Atoms
 20131 2 0.000000 1 2.500000 1.148000 62.965820 36.881250
 20132 2 0.000000 -1 2.500000 1.148000 62.965820 36.881250
 20133 2 0.000000 1 2.500000 58.548000 61.640224 40.393750
-20134 2 0.000000 -1.000000 2.500000 58.548000 61.640224 40.393750
+20134 2 0.000000 -1 2.500000 58.548000 61.640224 40.393750
 20135 2 0.000000 1 2.500000 60.844000 57.663435 40.393750
 20136 2 0.000000 -1 2.500000 60.844000 57.663435 40.393750
 20137 2 0.000000 1 2.500000 63.140000 58.989032 43.906250
@@ -20155,7 +20155,7 @@ Atoms
 20139 2 0.000000 1 2.500000 1.148000 62.965820 43.906250
 20140 2 0.000000 -1 2.500000 1.148000 62.965820 43.906250
 20141 2 0.000000 1 2.500000 58.548000 61.640224 47.418750
-20142 2 0.000000 -1.000000 2.500000 58.548000 61.640224 47.418750
+20142 2 0.000000 -1 2.500000 58.548000 61.640224 47.418750
 20143 2 0.000000 1 2.500000 60.844000 57.663435 47.418750
 20144 2 0.000000 -1 2.500000 60.844000 57.663435 47.418750
 20145 2 0.000000 1 2.500000 63.140000 58.989032 50.931250
@@ -20163,7 +20163,7 @@ Atoms
 20147 2 0.000000 1 2.500000 1.148000 62.965820 50.931250
 20148 2 0.000000 -1 2.500000 1.148000 62.965820 50.931250
 20149 2 0.000000 1 2.500000 58.548000 61.640224 54.443750
-20150 2 0.000000 -1.000000 2.500000 58.548000 61.640224 54.443750
+20150 2 0.000000 -1 2.500000 58.548000 61.640224 54.443750
 20151 2 0.000000 1 2.500000 60.844000 57.663435 54.443750
 20152 2 0.000000 -1 2.500000 60.844000 57.663435 54.443750
 20153 2 0.000000 1 2.500000 63.140000 58.989032 57.956250
@@ -20171,6 +20171,6 @@ Atoms
 20155 2 0.000000 1 2.500000 1.148000 62.965820 57.956250
 20156 2 0.000000 -1 2.500000 1.148000 62.965820 57.956250
 20157 2 0.000000 1 2.500000 58.548000 61.640224 61.468750
-20158 2 0.000000 -1.000000 2.500000 58.548000 61.640224 61.468750
+20158 2 0.000000 -1 2.500000 58.548000 61.640224 61.468750
 20159 2 0.000000 1 2.500000 60.844000 57.663435 61.468750
 20160 2 0.000000 -1 2.500000 60.844000 57.663435 61.468750

From 6d94fc1b3d64ae95a15cacc4dadc3fd944638d08 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2019 14:07:30 -0400
Subject: [PATCH 607/760] include cstdlib in lmptype.h since we define ATOX()
 macros.

---
 src/lmptype.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/lmptype.h b/src/lmptype.h
index 12fa6cc4fb..ad00df6c63 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -37,6 +37,7 @@
 #endif
 
 #include <climits>
+#include <cstdlib>
 #include <stdint.h>   // <cstdint> requires C++-11
 #include <inttypes.h> // <cinttypes> requires C++-11
 

From 47fc31d00577e6299705ba64defe5ae7e6bbb00e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2019 14:21:53 -0400
Subject: [PATCH 608/760] move inline functions to the only place they are
 used. no need to use size_t for indices that are small

---
 src/USER-MEAMC/meam.h                | 15 ---------------
 src/USER-MEAMC/meam_setup_global.cpp | 17 ++++++++++++++++-
 2 files changed, 16 insertions(+), 16 deletions(-)

diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h
index da55805790..4e5b298ffb 100644
--- a/src/USER-MEAMC/meam.h
+++ b/src/USER-MEAMC/meam.h
@@ -234,21 +234,6 @@ static inline bool iszero(const double f) {
   return fabs(f) < 1e-20;
 }
 
-template <typename TYPE, size_t maxi, size_t maxj>
-static inline void setall2d(TYPE (&arr)[maxi][maxj], const TYPE v) {
-  for (size_t i = 0; i < maxi; i++)
-    for (size_t j = 0; j < maxj; j++)
-      arr[i][j] = v;
-}
-
-template <typename TYPE, size_t maxi, size_t maxj, size_t maxk>
-static inline void setall3d(TYPE (&arr)[maxi][maxj][maxk], const TYPE v) {
-  for (size_t i = 0; i < maxi; i++)
-    for (size_t j = 0; j < maxj; j++)
-      for (size_t k = 0; k < maxk; k++)
-        arr[i][j][k] = v;
-}
-
 // Helper functions
 
 static inline double fdiv_zero(const double n, const double d) {
diff --git a/src/USER-MEAMC/meam_setup_global.cpp b/src/USER-MEAMC/meam_setup_global.cpp
index 503ee65496..b66aafa06c 100644
--- a/src/USER-MEAMC/meam_setup_global.cpp
+++ b/src/USER-MEAMC/meam_setup_global.cpp
@@ -2,6 +2,21 @@
 #include <cmath>
 using namespace LAMMPS_NS;
 
+template <typename TYPE, int maxi, int maxj>
+static inline void setall2d(TYPE (&arr)[maxi][maxj], const TYPE v) {
+  for (int i = 0; i < maxi; i++)
+    for (int j = 0; j < maxj; j++)
+      arr[i][j] = v;
+}
+
+template <typename TYPE, int maxi, int maxj, int maxk>
+static inline void setall3d(TYPE (&arr)[maxi][maxj][maxk], const TYPE v) {
+  for (int i = 0; i < maxi; i++)
+    for (int j = 0; j < maxj; j++)
+      for (int k = 0; k < maxk; k++)
+        arr[i][j][k] = v;
+}
+
 void
 MEAM::meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, double* /*atwt*/, double* alpha,
                         double* b0, double* b1, double* b2, double* b3, double* alat, double* esub,
@@ -56,7 +71,7 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, doub
   setall2d(this->repuls_meam, 0.0);
   setall3d(this->Cmax_meam, 2.8);
   setall3d(this->Cmin_meam, 2.0);
-  setall2d(this->ebound_meam, pow(2.8, 2) / (4.0 * (2.8 - 1.0)));
+  setall2d(this->ebound_meam, (2.8*2.8) / (4.0 * (2.8 - 1.0)));
   setall2d(this->delta_meam, 0.0);
   setall2d(this->nn2_meam, 0);
   setall2d(this->zbl_meam, 1);

From d4503a05a47b94e65eaaf47910234abe835bc47a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2019 14:22:33 -0400
Subject: [PATCH 609/760] mention that cstdlib is included in lmptype.h now,
 too.

---
 doc/include-file-conventions.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/include-file-conventions.md b/doc/include-file-conventions.md
index c9f8bd5cb1..132f2ec4eb 100644
--- a/doc/include-file-conventions.md
+++ b/doc/include-file-conventions.md
@@ -107,7 +107,7 @@ Include files should be included in this order:
 #### pointers.h
 
 The `pointer.h` header file also includes `cstdio` and `lmptype.h`
-(and through it `stdint.h`, `intttypes.h`, and `climits`).
+(and through it `stdint.h`, `intttypes.h`, cstdlib, and `climits`).
 This means any header including `pointers.h` can assume that `FILE`,
 `NULL`, `INT_MAX` are defined.
 

From f5bf86b32d668d9fcbe1e5e80089f620ddcfab9e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2019 16:27:00 -0400
Subject: [PATCH 610/760] more improvements to CMake build for USER-PLUMED on
 MacOSX

default to shared linkage on MacOSX to avoid linker issues from
configure/cmake library detection differences

link/depend on GSL and LAPACK explicitly only for static linkage
---
 cmake/Modules/Packages/USER-PLUMED.cmake | 18 ++++++++++++++----
 1 file changed, 14 insertions(+), 4 deletions(-)

diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake
index a9c5a59338..0b3d13cd70 100644
--- a/cmake/Modules/Packages/USER-PLUMED.cmake
+++ b/cmake/Modules/Packages/USER-PLUMED.cmake
@@ -1,15 +1,25 @@
 if(PKG_USER-PLUMED)
-  find_package(GSL REQUIRED)
-  set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library")
+  if(APPLE)
+    set(PLUMED_MODE "shared" CACHE STRING "Linkage mode for Plumed2 library")
+  else()
+    set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library")
+  endif()
   set(PLUMED_MODE_VALUES static shared runtime)
   set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES})
   validate_option(PLUMED_MODE PLUMED_MODE_VALUES)
   string(TOUPPER ${PLUMED_MODE} PLUMED_MODE)
 
-  if((PLUMED_MODE STREQUAL "STATIC") AND NOT LAPACK_LIBRARIES)
+  set(PLUMED_LINK_LIBS "")
+  if(PLUMED_MODE STREQUAL "STATIC")
     find_package(LAPACK REQUIRED)
     find_package(BLAS REQUIRED)
+    find_package(GSL REQUIRED)
     list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES})
+    list(APPEND PLUMED_LINK_LIBS ${LAPACK_LIBRARIES} ${GSL_LIBRARIES})
+    find_package(ZLIB QUIET)
+    if(ZLIB_FOUND)
+      list(APPEND PLUMED_LINK_LIBS ${ZLIB_LIBRARIES})
+    endif()
   endif()
 
   find_package(PkgConfig QUIET)
@@ -59,7 +69,7 @@ if(PKG_USER-PLUMED)
     list(APPEND LAMMPS_DEPS plumed_build)
     if(PLUMED_MODE STREQUAL "STATIC")
       add_definitions(-D__PLUMED_WRAPPER_CXX=1)
-      list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS})
+      list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${PLUMED_LINK_LIBS} ${CMAKE_DL_LIBS})
     elseif(PLUMED_MODE STREQUAL "SHARED")
       list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX} ${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX} ${CMAKE_DL_LIBS})
     elseif(PLUMED_MODE STREQUAL "RUNTIME")

From 528ec75f8879af135ce256b02bb4882d4c9e4768 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2019 16:38:40 -0400
Subject: [PATCH 611/760] special case for MacOSX not needed

---
 cmake/Modules/Packages/USER-PLUMED.cmake | 6 +-----
 1 file changed, 1 insertion(+), 5 deletions(-)

diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake
index 0b3d13cd70..5c35e13bda 100644
--- a/cmake/Modules/Packages/USER-PLUMED.cmake
+++ b/cmake/Modules/Packages/USER-PLUMED.cmake
@@ -1,9 +1,5 @@
 if(PKG_USER-PLUMED)
-  if(APPLE)
-    set(PLUMED_MODE "shared" CACHE STRING "Linkage mode for Plumed2 library")
-  else()
-    set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library")
-  endif()
+  set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library")
   set(PLUMED_MODE_VALUES static shared runtime)
   set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES})
   validate_option(PLUMED_MODE PLUMED_MODE_VALUES)

From 882b2301bb21413eb3d464c74a0e4b5cac5131a3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2019 16:48:50 -0400
Subject: [PATCH 612/760] handle shared library extension on macosx for plumed
 runtime build

---
 lib/plumed/Install.py                     | 7 +++++--
 lib/plumed/Makefile.lammps.runtime.macosx | 5 +++++
 2 files changed, 10 insertions(+), 2 deletions(-)
 create mode 100644 lib/plumed/Makefile.lammps.runtime.macosx

diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index a59200d1f8..e34fc9236a 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -6,7 +6,7 @@ used to automate the steps described in the README file in this dir
 """
 
 from __future__ import print_function
-import sys, os, subprocess, shutil
+import sys, os, platform, subprocess, shutil
 from argparse import ArgumentParser
 
 sys.path.append('..')
@@ -130,7 +130,10 @@ if os.path.isfile("Makefile.lammps.%s" % mode):
   print("Creating Makefile.lammps")
   plumedinc = os.path.join('liblink', 'plumed', 'src', 'lib', 'Plumed.inc.' + mode)
   lines1 = open(plumedinc, 'r').readlines()
-  lines2 = open("Makefile.lammps.%s" % mode, 'r').readlines()
+  if (platform.system() == 'Darwin' and os.path.isfile("Makefile.lammps.%s.macosx")):
+    lines2 = open("Makefile.lammps.%s.macosx" % mode, 'r').readlines()
+  else:
+    lines2 = open("Makefile.lammps.%s" % mode, 'r').readlines()
   fp = open("Makefile.lammps", 'w')
   fp.write("PLUMED_LIBDIR=" + os.path.join(homedir, "lib\n"))
   for line in lines1:
diff --git a/lib/plumed/Makefile.lammps.runtime.macosx b/lib/plumed/Makefile.lammps.runtime.macosx
new file mode 100644
index 0000000000..d0ae6e82a5
--- /dev/null
+++ b/lib/plumed/Makefile.lammps.runtime.macosx
@@ -0,0 +1,5 @@
+# Settings that the LAMMPS build will import when this package library is used
+
+plumed_SYSINC = -D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=$(PLUMED_LIBDIR)/libplumedKernel.dylib
+plumed_SYSLIB = $(PLUMED_LOAD) -rdynamic
+plumed_SYSPATH = 

From 2b288bc9e05e39fd58c6709636451beccc0da20b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2019 16:53:27 -0400
Subject: [PATCH 613/760] add missing mode keyword for substitution

---
 lib/plumed/Install.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index e34fc9236a..d56b68b877 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -130,7 +130,7 @@ if os.path.isfile("Makefile.lammps.%s" % mode):
   print("Creating Makefile.lammps")
   plumedinc = os.path.join('liblink', 'plumed', 'src', 'lib', 'Plumed.inc.' + mode)
   lines1 = open(plumedinc, 'r').readlines()
-  if (platform.system() == 'Darwin' and os.path.isfile("Makefile.lammps.%s.macosx")):
+  if (platform.system() == 'Darwin' and os.path.isfile("Makefile.lammps.%s.macosx" % mode)):
     lines2 = open("Makefile.lammps.%s.macosx" % mode, 'r').readlines()
   else:
     lines2 = open("Makefile.lammps.%s" % mode, 'r').readlines()

From bc79412203448c480362c1583b37b4f1f2b7a3f3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2019 22:54:02 -0400
Subject: [PATCH 614/760] list(TRANSFORM ...) is not portable to older versions
 of cmake. work around it.

---
 cmake/CMakeLists.txt | 61 ++++++++++++++++++++++----------------------
 1 file changed, 30 insertions(+), 31 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 2fc7fc8307..187b41e980 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -497,37 +497,36 @@ if(BUILD_LIB)
     add_dependencies(lammps ${LAMMPS_DEPS})
   endif()
   set(LAMMPS_CXX_HEADERS
-    angle.h
-    atom.h
-    bond.h
-    citeme.h
-    comm.h
-    compute.h
-    dihedral.h
-    domain.h
-    error.h
-    fix.h
-    force.h
-    group.h
-    improper.h
-    input.h
-    kspace.h
-    lammps.h
-    lattice.h
-    lmppython.h
-    memory.h
-    modify.h
-    neighbor.h
-    neigh_list.h
-    output.h
-    pair.h
-    pointers.h
-    region.h
-    timer.h
-    universe.h
-    update.h
-    variable.h)
-  list(TRANSFORM LAMMPS_CXX_HEADERS PREPEND ${LAMMPS_SOURCE_DIR}/)
+    ${LAMMPS_SOURCE_DIR}/angle.h
+    ${LAMMPS_SOURCE_DIR}/atom.h
+    ${LAMMPS_SOURCE_DIR}/bond.h
+    ${LAMMPS_SOURCE_DIR}/citeme.h
+    ${LAMMPS_SOURCE_DIR}/comm.h
+    ${LAMMPS_SOURCE_DIR}/compute.h
+    ${LAMMPS_SOURCE_DIR}/dihedral.h
+    ${LAMMPS_SOURCE_DIR}/domain.h
+    ${LAMMPS_SOURCE_DIR}/error.h
+    ${LAMMPS_SOURCE_DIR}/fix.h
+    ${LAMMPS_SOURCE_DIR}/force.h
+    ${LAMMPS_SOURCE_DIR}/group.h
+    ${LAMMPS_SOURCE_DIR}/improper.h
+    ${LAMMPS_SOURCE_DIR}/input.h
+    ${LAMMPS_SOURCE_DIR}/kspace.h
+    ${LAMMPS_SOURCE_DIR}/lammps.h
+    ${LAMMPS_SOURCE_DIR}/lattice.h
+    ${LAMMPS_SOURCE_DIR}/lmppython.h
+    ${LAMMPS_SOURCE_DIR}/memory.h
+    ${LAMMPS_SOURCE_DIR}/modify.h
+    ${LAMMPS_SOURCE_DIR}/neighbor.h
+    ${LAMMPS_SOURCE_DIR}/neigh_list.h
+    ${LAMMPS_SOURCE_DIR}/output.h
+    ${LAMMPS_SOURCE_DIR}/pair.h
+    ${LAMMPS_SOURCE_DIR}/pointers.h
+    ${LAMMPS_SOURCE_DIR}/region.h
+    ${LAMMPS_SOURCE_DIR}/timer.h
+    ${LAMMPS_SOURCE_DIR}/universe.h
+    ${LAMMPS_SOURCE_DIR}/update.h
+    ${LAMMPS_SOURCE_DIR}/variable.h)
 
   set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX})
   set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})

From da3b91a744731789f723a314fb41e68bf7cc92b1 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Wed, 31 Jul 2019 03:11:44 -0400
Subject: [PATCH 615/760] Remove not existing files from USER-PHONON Install.sh

---
 src/USER-PHONON/Install.sh | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/USER-PHONON/Install.sh b/src/USER-PHONON/Install.sh
index a73f529cfa..26104b45cf 100755
--- a/src/USER-PHONON/Install.sh
+++ b/src/USER-PHONON/Install.sh
@@ -42,5 +42,3 @@ action fix_phonon.cpp fft3d_wrap.h
 action fix_phonon.h fft3d_wrap.h
 action dynamical_matrix.cpp
 action dynamical_matrix.h
-action third_order.cpp
-action third_order.h

From 3cc8508795fefedd4532d27dfeecc1957f6144bf Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Wed, 31 Jul 2019 03:22:22 -0400
Subject: [PATCH 616/760] Add missing definition of NULL in USER-PTM header

---
 src/USER-PTM/ptm_initialize_data.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/USER-PTM/ptm_initialize_data.h b/src/USER-PTM/ptm_initialize_data.h
index 4e7f3e8f0a..87111b1282 100644
--- a/src/USER-PTM/ptm_initialize_data.h
+++ b/src/USER-PTM/ptm_initialize_data.h
@@ -15,6 +15,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 #include "ptm_deformation_gradient.h"
 #include "ptm_fundamental_mappings.h"
 #include "ptm_alt_templates.h"
+#include <cstddef>
 
 
 namespace ptm {

From 0fa9cd5004d35a50dd9943a1fec649dcb72f9c78 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 31 Jul 2019 05:03:59 -0400
Subject: [PATCH 617/760] use utils::strmatch to simplify checks for compatible
 thermostat/barostat fixes

---
 src/REPLICA/temper.cpp       | 34 ++++++----------------------------
 src/USER-MISC/temper_npt.cpp |  5 +++--
 2 files changed, 9 insertions(+), 30 deletions(-)

diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp
index 46fc3af649..2352a7de48 100644
--- a/src/REPLICA/temper.cpp
+++ b/src/REPLICA/temper.cpp
@@ -31,6 +31,7 @@
 #include "finish.h"
 #include "timer.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -94,34 +95,11 @@ void Temper::command(int narg, char **arg)
   // fix style must be appropriate for temperature control, i.e. it needs
   // to provide a working Fix::reset_target() and must not change the volume.
 
-  if ((strcmp(modify->fix[whichfix]->style,"nvt") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"nvt/asphere") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"nvt/asphere/omp") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"nvt/body") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"nvt/eff") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"nvt/intel") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"nvt/kk") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"nvt/kk/host") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"nvt/kk/device") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"nvt/omp") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"nvt/sphere") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"nvt/sphere/omp") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"langevin") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"langevin/drude") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"langevin/eff") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"gld") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"gle") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"rigid/nvt") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"rigid/nvt/small") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"rigid/nvt/omp") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"rigid/nvt/small/omp") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"temp/berendsen") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"temp/berendsen/cuda") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"temp/csvr") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"temp/csld") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"temp/rescale") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"temp/rescale/cuda") != 0) &&
-      (strcmp(modify->fix[whichfix]->style,"temp/rescale/eff") != 0))
+  if ((!utils::strmatch(modify->fix[whichfix]->style,"^nvt")) &&
+      (!utils::strmatch(modify->fix[whichfix]->style,"^langevin")) &&
+      (!utils::strmatch(modify->fix[whichfix]->style,"^gl[de]$")) &&
+      (!utils::strmatch(modify->fix[whichfix]->style,"^rigid/nvt")) &&
+      (!utils::strcmp(modify->fix[whichfix]->style,"^temp/"))
     error->universe_all(FLERR,"Tempering temperature fix is not supported");
 
   // setup for long tempering run
diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp
index 9fd4bd6d06..1fff222835 100644
--- a/src/USER-MISC/temper_npt.cpp
+++ b/src/USER-MISC/temper_npt.cpp
@@ -33,6 +33,7 @@
 #include "finish.h"
 #include "timer.h"
 #include "error.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -97,8 +98,8 @@ void TemperNPT::command(int narg, char **arg)
   // change the volume. This currently only applies to fix npt and
   // fix rigid/npt variants
 
-  if ((strncmp(modify->fix[whichfix]->style,"npt",3) != 0)
-      && (strncmp(modify->fix[whichfix]->style,"rigid/npt",9) != 0))
+  if ( (!utils::strmatch(modify->fix[whichfix]->style,"^npt")) &&
+       (!utils::strmatch(modify->fix[whichfix]->style,"^rigid/npt")) )
     error->universe_all(FLERR,"Tempering temperature and pressure fix is not supported");
 
   // setup for long tempering run

From 4011f6650de39065bcd616d19bc8cdf69e065e18 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 31 Jul 2019 05:05:17 -0400
Subject: [PATCH 618/760] first step of adding timeout support to temper
 commands

---
 src/REPLICA/temper.cpp        | 4 ++++
 src/USER-MISC/temper_grem.cpp | 3 +++
 src/USER-MISC/temper_npt.cpp  | 4 ++++
 3 files changed, 11 insertions(+)

diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp
index 2352a7de48..24c79c45bf 100644
--- a/src/REPLICA/temper.cpp
+++ b/src/REPLICA/temper.cpp
@@ -71,6 +71,10 @@ void Temper::command(int narg, char **arg)
   nevery = force->inumeric(FLERR,arg[1]);
   double temp = force->numeric(FLERR,arg[2]);
 
+  // ignore temper command, if walltime limit was already reached
+
+  if (timer->is_timeout()) return;
+
   for (whichfix = 0; whichfix < modify->nfix; whichfix++)
     if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break;
   if (whichfix == modify->nfix)
diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp
index d0e2fa5606..abc18b2ddf 100644
--- a/src/USER-MISC/temper_grem.cpp
+++ b/src/USER-MISC/temper_grem.cpp
@@ -71,6 +71,9 @@ void TemperGrem::command(int narg, char **arg)
   nevery = force->inumeric(FLERR,arg[1]);
   double lambda = force->numeric(FLERR,arg[2]);
 
+  // ignore temper command, if walltime limit was already reached
+  if (timer->is_timeout()) return;
+
   // Get and check if gREM fix exists
   for (whichfix = 0; whichfix < modify->nfix; whichfix++)
     if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break;
diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp
index 1fff222835..ea8cc08369 100644
--- a/src/USER-MISC/temper_npt.cpp
+++ b/src/USER-MISC/temper_npt.cpp
@@ -74,6 +74,10 @@ void TemperNPT::command(int narg, char **arg)
   double temp = force->numeric(FLERR,arg[2]);
   double press_set = force->numeric(FLERR,arg[6]);
 
+  // ignore temper command, if walltime limit was already reached
+
+  if (timer->is_timeout()) return;
+
   for (whichfix = 0; whichfix < modify->nfix; whichfix++)
     if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break;
   if (whichfix == modify->nfix)

From 58404946db5680811dbd6122d6e4fae84f1cf13b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 31 Jul 2019 23:26:13 -0400
Subject: [PATCH 619/760] add timer timeout support to temper commands

---
 src/REPLICA/temper.cpp        | 7 ++++++-
 src/USER-MISC/temper_grem.cpp | 5 +++++
 src/USER-MISC/temper_npt.cpp  | 5 +++++
 3 files changed, 16 insertions(+), 1 deletion(-)

diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp
index 24c79c45bf..daa17c4cf4 100644
--- a/src/REPLICA/temper.cpp
+++ b/src/REPLICA/temper.cpp
@@ -103,12 +103,14 @@ void Temper::command(int narg, char **arg)
       (!utils::strmatch(modify->fix[whichfix]->style,"^langevin")) &&
       (!utils::strmatch(modify->fix[whichfix]->style,"^gl[de]$")) &&
       (!utils::strmatch(modify->fix[whichfix]->style,"^rigid/nvt")) &&
-      (!utils::strcmp(modify->fix[whichfix]->style,"^temp/"))
+      (!utils::strcmp(modify->fix[whichfix]->style,"^temp/")))
     error->universe_all(FLERR,"Tempering temperature fix is not supported");
 
   // setup for long tempering run
 
   update->whichflag = 1;
+  timer->init_timeout();
+
   update->nsteps = nsteps;
   update->beginstep = update->firststep = update->ntimestep;
   update->endstep = update->laststep = update->firststep + nsteps;
@@ -213,6 +215,9 @@ void Temper::command(int narg, char **arg)
 
   for (int iswap = 0; iswap < nswaps; iswap++) {
 
+    if (timer->is_timeout()) break;
+    timer->init_timeout();
+
     // run for nevery timesteps
 
     update->integrate->run(nevery);
diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp
index abc18b2ddf..e05a27bb14 100644
--- a/src/USER-MISC/temper_grem.cpp
+++ b/src/USER-MISC/temper_grem.cpp
@@ -130,6 +130,8 @@ void TemperGrem::command(int narg, char **arg)
   // setup for long tempering run
 
   update->whichflag = 1;
+  timer->init_timeout();
+
   update->nsteps = nsteps;
   update->beginstep = update->firststep = update->ntimestep;
   update->endstep = update->laststep = update->firststep + nsteps;
@@ -235,6 +237,9 @@ void TemperGrem::command(int narg, char **arg)
 
   for (int iswap = 0; iswap < nswaps; iswap++) {
 
+    if (timer->is_timeout()) break;
+    timer->init_timeout();
+
     // run for nevery timesteps
 
     update->integrate->run(nevery);
diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp
index ea8cc08369..d40ca3b707 100644
--- a/src/USER-MISC/temper_npt.cpp
+++ b/src/USER-MISC/temper_npt.cpp
@@ -109,6 +109,8 @@ void TemperNPT::command(int narg, char **arg)
   // setup for long tempering run
 
   update->whichflag = 1;
+  timer->init_timeout();
+
   update->nsteps = nsteps;
   update->beginstep = update->firststep = update->ntimestep;
   update->endstep = update->laststep = update->firststep + nsteps;
@@ -214,6 +216,9 @@ void TemperNPT::command(int narg, char **arg)
 
   for (int iswap = 0; iswap < nswaps; iswap++) {
 
+    if (timer->is_timeout()) break;
+    timer->init_timeout();
+
     // run for nevery timesteps
 
     update->integrate->run(nevery);

From 75c1e2856600482807da4930775cff527cb53eb8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 31 Jul 2019 23:28:57 -0400
Subject: [PATCH 620/760] fix typo

---
 src/REPLICA/temper.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp
index daa17c4cf4..cd14de9475 100644
--- a/src/REPLICA/temper.cpp
+++ b/src/REPLICA/temper.cpp
@@ -103,7 +103,7 @@ void Temper::command(int narg, char **arg)
       (!utils::strmatch(modify->fix[whichfix]->style,"^langevin")) &&
       (!utils::strmatch(modify->fix[whichfix]->style,"^gl[de]$")) &&
       (!utils::strmatch(modify->fix[whichfix]->style,"^rigid/nvt")) &&
-      (!utils::strcmp(modify->fix[whichfix]->style,"^temp/")))
+      (!utils::strmatch(modify->fix[whichfix]->style,"^temp/")))
     error->universe_all(FLERR,"Tempering temperature fix is not supported");
 
   // setup for long tempering run

From 074ae06b36918819fc9d040afbf046a036e53164 Mon Sep 17 00:00:00 2001
From: Michael Brown <michael.w.brown@intel.com>
Date: Thu, 1 Aug 2019 02:19:49 -0700
Subject: [PATCH 621/760] Bug fix for eam/intel per-atom energy calculation.

---
 src/USER-INTEL/pair_eam_intel.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp
index 9d2629ef1c..32d7e74cbc 100644
--- a/src/USER-INTEL/pair_eam_intel.cpp
+++ b/src/USER-INTEL/pair_eam_intel.cpp
@@ -451,7 +451,6 @@ void PairEAMIntel::eval(const int offload, const int vflag,
 
       if (tid == 0)
         comm->forward_comm_pair(this);
-      if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
 
       #if defined(_OPENMP)
       #pragma omp barrier

From 207976f4e9ddcb6a12bdfed741acdc808dd1d3eb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 06:11:05 -0400
Subject: [PATCH 622/760] avoid abort when timeout appears in temper commands

---
 src/REPLICA/temper.cpp        | 5 ++---
 src/USER-MISC/temper_grem.cpp | 6 ++----
 src/USER-MISC/temper_npt.cpp  | 5 ++---
 3 files changed, 6 insertions(+), 10 deletions(-)

diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp
index cd14de9475..00ca062ecc 100644
--- a/src/REPLICA/temper.cpp
+++ b/src/REPLICA/temper.cpp
@@ -215,12 +215,11 @@ void Temper::command(int narg, char **arg)
 
   for (int iswap = 0; iswap < nswaps; iswap++) {
 
-    if (timer->is_timeout()) break;
-    timer->init_timeout();
-
     // run for nevery timesteps
 
+    timer->init_timeout();
     update->integrate->run(nevery);
+    if (timer->is_timeout()) break;
 
     // compute PE
     // notify compute it will be called at next swap
diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp
index e05a27bb14..692f78cf9f 100644
--- a/src/USER-MISC/temper_grem.cpp
+++ b/src/USER-MISC/temper_grem.cpp
@@ -237,12 +237,11 @@ void TemperGrem::command(int narg, char **arg)
 
   for (int iswap = 0; iswap < nswaps; iswap++) {
 
-    if (timer->is_timeout()) break;
-    timer->init_timeout();
-
     // run for nevery timesteps
 
+    timer->init_timeout();
     update->integrate->run(nevery);
+    if (timer->is_timeout()) break;
 
     // compute PE
     // notify compute it will be called at next swap
@@ -250,7 +249,6 @@ void TemperGrem::command(int narg, char **arg)
     pe = pe_compute->compute_scalar();
     pe_compute->addstep(update->ntimestep + nevery);
 
-
     // which = which of 2 kinds of swaps to do (0,1)
 
     if (!ranswap) which = iswap % 2;
diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp
index d40ca3b707..55c9aadc6f 100644
--- a/src/USER-MISC/temper_npt.cpp
+++ b/src/USER-MISC/temper_npt.cpp
@@ -216,12 +216,11 @@ void TemperNPT::command(int narg, char **arg)
 
   for (int iswap = 0; iswap < nswaps; iswap++) {
 
-    if (timer->is_timeout()) break;
-    timer->init_timeout();
-
     // run for nevery timesteps
 
+    timer->init_timeout();
     update->integrate->run(nevery);
+    if (timer->is_timeout()) break;
 
     // compute PE
     // notify compute it will be called at next swap

From 892e4759df463d0439a44d4997fd277331cfb7d7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 07:02:55 -0400
Subject: [PATCH 623/760] protect Spectrum MPI detection from failing to
 compile with MPI libraries implementing MPI version 2 or 1

---
 src/KOKKOS/kokkos.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index a353c3dd18..dd0aca2a9f 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -208,6 +208,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   MPI_Comm_size(world,&nmpi);
   if (nmpi > 0) {
 
+#if defined(MPI_VERSION) && (MPI_VERSION > 2)
     // Check for IBM Spectrum MPI
 
     int len;
@@ -226,6 +227,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
         if (me == 0)
           error->warning(FLERR,"The Spectrum MPI '-gpu' flag is not set. Disabling CUDA-aware MPI");
     }
+#endif
 
     if (cuda_aware_flag == 1 && have_cuda_aware == 0) {
       if (me == 0)

From 86e3740fb337bafb1a8c5ea77909361ef2da2235 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 07:03:51 -0400
Subject: [PATCH 624/760] use more common syntax for CPP's "defined" keyword

---
 src/KOKKOS/kokkos.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index dd0aca2a9f..6fd8f46e43 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -236,7 +236,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       cuda_aware_flag = 0;
     } else if (have_cuda_aware == -1) { // maybe we are dealing with MPICH, MVAPICH2 or some derivative?
     // MVAPICH2
-#if (defined MPICH) && (defined MVAPICH2_VERSION)
+#if defined(MPICH) && defined(MVAPICH2_VERSION)
       char* str;
       cuda_aware_flag = 0;
       if (str = getenv("MV2_ENABLE_CUDA")
@@ -247,7 +247,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
         if (me == 0)
           error->warning(FLERR,"MVAPICH2 'MV2_ENABLE_CUDA' environment variable is not set. Disabling CUDA-aware MPI");
     // pure MPICH or some unsupported MPICH derivative
-#elif (defined MPICH) && !(defined MVAPICH2_VERSION)
+#elif defined(MPICH) && !defined(MVAPICH2_VERSION)
       if (me == 0)
         error->warning(FLERR,"Detected MPICH. Disabling CUDA-aware MPI");
       cuda_aware_flag = 0;

From 2a74832a1e662f8090562598b350b5b4fae80f0a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 07:04:24 -0400
Subject: [PATCH 625/760] protect MPI library version detection from
 incompatible MPI libraries

---
 src/info.cpp | 7 ++++++-
 1 file changed, 6 insertions(+), 1 deletion(-)

diff --git a/src/info.cpp b/src/info.cpp
index 0d54c6d001..21297c52c6 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -354,10 +354,15 @@ void Info::command(int narg, char **arg)
 
   if (flags & COMM) {
     int major,minor,len;
+#if (defined(MPI_VERSION) && (MPI_VERSION > 2)) || defined(MPI_STUBS)
     char version[MPI_MAX_LIBRARY_VERSION_STRING];
+    MPI_Get_library_version(version,&len);
+#else
+    char version[] = "Undetected MPI implementation";
+    len = strlen(version);
+#endif
 
     MPI_Get_version(&major,&minor);
-    MPI_Get_library_version(version,&len);
     if (len > 80) {
       char *ptr = strchr(version+80,'\n');
       if (ptr) *ptr = '\0';

From e3c91626c841226e97f7f8784346a3bca315ec34 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 07:07:21 -0400
Subject: [PATCH 626/760] need to include update.h when exceptions are enabled

---
 src/error.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/error.cpp b/src/error.cpp
index 656c957ee2..e5e9179fda 100644
--- a/src/error.cpp
+++ b/src/error.cpp
@@ -19,6 +19,10 @@
 #include "output.h"
 #include "input.h"
 
+#if defined(LAMMPS_EXCEPTIONS)
+#include "update.h"
+#endif
+
 using namespace LAMMPS_NS;
 
 // helper function to truncate a string to a segment starting with "src/";

From a6bd86eb77da12f691165e7c8c4a9b4af81696e4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 08:14:03 -0400
Subject: [PATCH 627/760] make USER-OMP code compatible with pre-c++ 11
 compilers again

---
 src/USER-OMP/thr_data.h | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-OMP/thr_data.h b/src/USER-OMP/thr_data.h
index edff17cad3..68673e7503 100644
--- a/src/USER-OMP/thr_data.h
+++ b/src/USER-OMP/thr_data.h
@@ -31,7 +31,7 @@ class ThrData {
 
  public:
   ThrData(int tid, class Timer *t);
-  ~ThrData() { delete _timer; _timer = nullptr; };
+  ~ThrData() { delete _timer; _timer = NULL; };
 
   void check_tid(int);    // thread id consistency check
   int get_tid() const { return _tid; }; // our thread id.
@@ -136,7 +136,7 @@ class ThrData {
 
  // disabled default methods
  private:
-  ThrData() : _tid(-1), _timer(nullptr) {};
+  ThrData() : _tid(-1), _timer(NULL) {};
 };
 
 ////////////////////////////////////////////////////////////////////////

From c967c0956170b0b9e7fd8f1124f0a71b09d7f5fc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 08:14:27 -0400
Subject: [PATCH 628/760] correct compilation error with exceptions enabled in
 main.cpp

---
 src/main.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/main.cpp b/src/main.cpp
index b7f6adbdda..85e25aa2e4 100644
--- a/src/main.cpp
+++ b/src/main.cpp
@@ -23,6 +23,10 @@
 #include <fftw3.h>
 #endif
 
+#if defined(LAMMPS_EXCEPTIONS)
+#include "exceptions.h"
+#endif
+
 using namespace LAMMPS_NS;
 
 /* ----------------------------------------------------------------------

From e57c3c04d0261d61fdd12267b81d55d76289ba9d Mon Sep 17 00:00:00 2001
From: Michael Brown <michael.w.brown@intel.com>
Date: Thu, 1 Aug 2019 05:32:18 -0700
Subject: [PATCH 629/760] Bug fixes for use of uninitialized variable and
 strict-aliasing in USER-INTEL.

---
 src/USER-INTEL/fix_intel.cpp             | 6 +++---
 src/USER-INTEL/intel_intrinsics_airebo.h | 4 +++-
 2 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
index bdc47827ab..83a22f0562 100644
--- a/src/USER-INTEL/fix_intel.cpp
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -352,15 +352,15 @@ void FixIntel::init()
   if (_offload_balance != 0.0) off_mode = 1;
   if (_precision_mode == PREC_MODE_SINGLE) {
     _single_buffers->zero_ev();
-    _single_buffers->grow_ncache(off_mode,_nthreads);
+    _single_buffers->grow_ncache(off_mode, comm->nthreads);
     _single_buffers->free_list_ptrs();
   } else if (_precision_mode == PREC_MODE_MIXED) {
     _mixed_buffers->zero_ev();
-    _mixed_buffers->grow_ncache(off_mode,_nthreads);
+    _mixed_buffers->grow_ncache(off_mode, comm->nthreads);
     _mixed_buffers->free_list_ptrs();
   } else {
     _double_buffers->zero_ev();
-    _double_buffers->grow_ncache(off_mode,_nthreads);
+    _double_buffers->grow_ncache(off_mode, comm->nthreads);
     _double_buffers->free_list_ptrs();
   }
 
diff --git a/src/USER-INTEL/intel_intrinsics_airebo.h b/src/USER-INTEL/intel_intrinsics_airebo.h
index 2b55b41ad1..cadf80bbe8 100644
--- a/src/USER-INTEL/intel_intrinsics_airebo.h
+++ b/src/USER-INTEL/intel_intrinsics_airebo.h
@@ -2223,7 +2223,9 @@ public:
   }
 
   VEC_INLINE static ivec unpackloepi32(const fvec &a) {
-    return reinterpret_cast<const int*>(&a.val_)[0];
+    union { int i; flt_t f; } atype;
+    atype.f = a.val_;
+    return ivec(atype.i);
   }
 
   VEC_INLINE static fvec mask_sincos(

From 8f5cd8661f1fa5007faa72a3d3dae036b80b5524 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Thu, 1 Aug 2019 16:38:19 +0300
Subject: [PATCH 630/760] Fix communication bug of ILP

---
 doc/src/Eqs/pair_kolmogorov_crespi_full.jpg   |  Bin 181806 -> 50604 bytes
 doc/src/Eqs/pair_kolmogorov_crespi_full.tex   |    2 +-
 doc/src/pair_coul_shield.txt                  |    2 +-
 doc/src/pair_ilp_graphene_hbn.txt             |   28 +-
 doc/src/pair_kolmogorov_crespi_full.txt       |   24 +-
 .../bilayer-graphene/BNCH.ILP                 |    1 +
 .../Bi_gr_AB_stack_2L_noH.data                | 1372 ++++++++++++++++
 .../ilp_graphene_hbn/bilayer-graphene/CH.rebo |    1 +
 .../bilayer-graphene/in.bilayer-graphene      |   49 +-
 .../log.5Jun19.bilayer-graphene.icc.1         |  128 ++
 .../log.5Jun19.bilayer-graphene.icc.4         |  128 ++
 .../ilp_graphene_hbn/bilayer-hBN/BNC.tersoff  |    1 +
 .../ilp_graphene_hbn/bilayer-hBN/BNCH.ILP     |    1 +
 .../hBN_AA_prime_stack_2L_noH.data            | 1372 ++++++++++++++++
 .../bilayer-hBN/in.bilayer-hBN                |   57 +
 .../bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1  |  144 ++
 .../bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4  |  144 ++
 .../misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP     |    1 +
 .../USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo |    1 +
 .../misc/ilp_graphene_hbn/gr-hBN/in.grhBN     |   60 +-
 .../gr-hBN/log.5Jun19.grhBN.icc.1             |  155 ++
 .../gr-hBN/log.5Jun19.grhBN.icc.4             |  155 ++
 src/USER-MISC/pair_ilp_graphene_hbn.cpp       | 1427 ++++++++--------
 src/USER-MISC/pair_ilp_graphene_hbn.h         |    8 +-
 src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 1441 +++++++++--------
 src/USER-MISC/pair_kolmogorov_crespi_full.h   |    8 +-
 26 files changed, 5194 insertions(+), 1516 deletions(-)
 create mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP
 create mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH.data
 create mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo
 create mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1
 create mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4
 create mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff
 create mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP
 create mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/hBN_AA_prime_stack_2L_noH.data
 create mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/in.bilayer-hBN
 create mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1
 create mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4
 create mode 120000 examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP
 create mode 120000 examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo
 create mode 100644 examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.1
 create mode 100644 examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.4

diff --git a/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg b/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg
index e9d306d5050faa7957b9a827b2546d03e0efd10b..7ac14f3d0bb59750b6a17b5ec71a052e73de4cc6 100644
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diff --git a/doc/src/Eqs/pair_kolmogorov_crespi_full.tex b/doc/src/Eqs/pair_kolmogorov_crespi_full.tex
index 606aa8b5fe..16bbc25abf 100644
--- a/doc/src/Eqs/pair_kolmogorov_crespi_full.tex
+++ b/doc/src/Eqs/pair_kolmogorov_crespi_full.tex
@@ -27,7 +27,7 @@
   V_{ij} & = & e^{-\lambda (r_{ij} -z_0)} \left [ C + f(\rho_{ij}) + f(\rho_{ji}) - A \left ( \frac{r_{ij}}{z_0}\right )^{-6} \right ] \\
   \rho_{ij}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{i})^2 \\[15pt]
   \rho_{ji}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot  {\bf n}_{j})^2 \\[15pt]
-  f(\rho) & = &  e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { \rho/\delta }^{2n}
+  f(\rho) & = &  e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { (\rho/\delta) }^{2n}
 \end{eqnarray*}
 \endgroup
 \end{document}
diff --git a/doc/src/pair_coul_shield.txt b/doc/src/pair_coul_shield.txt
index df04e76de9..8152a1a12e 100644
--- a/doc/src/pair_coul_shield.txt
+++ b/doc/src/pair_coul_shield.txt
@@ -13,7 +13,7 @@ pair_style coul/shield command :h3
 pair_style coul/shield cutoff tap_flag :pre
 
 cutoff = global cutoff (distance units)
-tap_flag = 0/1 to turn off/on the taper function
+tap_flag = 0/1 to turn off/on the taper function :ul
 
 [Examples:]
 
diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt
index 4dd244c17f..0e8ac5e9c5 100644
--- a/doc/src/pair_ilp_graphene_hbn.txt
+++ b/doc/src/pair_ilp_graphene_hbn.txt
@@ -13,17 +13,17 @@ pair_style ilp/graphene/hbn command :h3
 pair_style \[hybrid/overlay ...\] ilp/graphene/hbn cutoff tap_flag :pre
 
 cutoff = global cutoff (distance units)
-tap_flag = 0/1 to turn off/on the taper function
+tap_flag = 0/1 to turn off/on the taper function :ul
 
 [Examples:]
 
-pair_style hybrid/overlay ilp/graphene/hbn 16.0 1
-pair_coeff * * ilp/graphene/hbn  BNCH.ILP B N C :pre
+pair_style  hybrid/overlay ilp/graphene/hbn 16.0 1
+pair_coeff  * * ilp/graphene/hbn  ../potentials/BNCH.ILP B N C :pre
 
 pair_style  hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
-pair_coeff  * * rebo                 CH.rebo     NULL NULL C
-pair_coeff  * * tersoff              BNC.tersoff B    N    NULL
-pair_coeff  * * ilp/graphene/hbn     BNCH.ILP    B    N    C
+pair_coeff  * * rebo              ../potentials/CH.rebo     NULL NULL C
+pair_coeff  * * tersoff           ../potentials/BNC.tersoff B    N    NULL
+pair_coeff  * * ilp/graphene/hbn  ../potentials/BNCH.ILP    B    N    C
 pair_coeff  1 1 coul/shield 0.70
 pair_coeff  1 2 coul/shield 0.695
 pair_coeff  2 2 coul/shield 0.69 :pre
@@ -85,6 +85,22 @@ be found in "(Ouyang)"_#Ouyang.
 This potential must be used in combination with hybrid/overlay.
 Other interactions can be set to zero using pair_style {none}.
 
+This pair style tallies a breakdown of the total interlayer potential
+energy into sub-categories, which can be accessed via the "compute
+pair"_compute_pair.html command as a vector of values of length 2.
+The 2 values correspond to the following sub-categories:
+
+{E_vdW} = vdW (attractive) energy
+{E_Rep} = Repulsive energy :ol
+
+To print these quantities to the log file (with descriptive column
+headings) the following commands could be included in an input script:
+
+compute 0 all pair ilp/graphene/hbn
+variable Evdw  equal c_0\[1\]
+variable Erep  equal c_0\[2\]
+thermo_style custom step temp epair v_Erep v_Evdw :pre
+
 :line
 
 [Mixing, shift, table, tail correction, restart, rRESPA info]:
diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt
index 9ad5bfea84..bfadc33e30 100644
--- a/doc/src/pair_kolmogorov_crespi_full.txt
+++ b/doc/src/pair_kolmogorov_crespi_full.txt
@@ -13,17 +13,17 @@ pair_style kolmogorov/crespi/full command :h3
 pair_style hybrid/overlay kolmogorov/crespi/full cutoff tap_flag :pre
 
 cutoff = global cutoff (distance units)
-tap_flag = 0/1 to turn off/on the taper function
+tap_flag = 0/1 to turn off/on the taper function :ul
 
 [Examples:]
 
 pair_style hybrid/overlay kolmogorov/crespi/full 20.0 0
 pair_coeff * * none
-pair_coeff * * kolmogorov/crespi/full  CH.KC   C C :pre
+pair_coeff * * kolmogorov/crespi/full  ../potentials/CH.KC   C C :pre
 
 pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1
-pair_coeff * * rebo                    CH.rebo      C H
-pair_coeff * * kolmogorov/crespi/full  CH_taper.KC  C H :pre
+pair_coeff * * rebo                    ../potentials/CH.rebo      C H
+pair_coeff * * kolmogorov/crespi/full  ../potentials/CH_taper.KC  C H :pre
 
 [Description:]
 
@@ -74,6 +74,22 @@ comparison of these parameters can be found in "(Ouyang)"_#Ouyang1.
 This potential must be used in combination with hybrid/overlay.
 Other interactions can be set to zero using pair_style {none}.
 
+This pair style tallies a breakdown of the total interlayer potential
+energy into sub-categories, which can be accessed via the "compute
+pair"_compute_pair.html command as a vector of values of length 2.
+The 2 values correspond to the following sub-categories:
+
+{E_vdW} = vdW (attractive) energy
+{E_Rep} = Repulsive energy :ol
+
+To print these quantities to the log file (with descriptive column
+headings) the following commands could be included in an input script:
+
+compute 0 all pair kolmogorov/crespi/full
+variable Evdw  equal c_0\[1\]
+variable Erep  equal c_0\[2\]
+thermo_style custom step temp epair v_Erep v_Evdw :pre
+
 :line
 
 [Mixing, shift, table, tail correction, restart, rRESPA info]:
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP
new file mode 120000
index 0000000000..b970e23f95
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP
@@ -0,0 +1 @@
+../../../../../potentials/BNCH.ILP
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH.data
new file mode 100644
index 0000000000..756123a6f1
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH.data
@@ -0,0 +1,1372 @@
+ Generate Bi-layer graphene
+
+   1360  atoms
+
+ 2 atom types
+
+    0.000000000000000  42.599999999999994 xlo xhi
+    0.000000000000000  41.811706494712695 ylo yhi
+    0.000000000000000 100.000000000000000 zlo zhi
+
+ Atoms
+
+          1         1         1   0.000000000000000   0.000000000000000   1.229756073373903   0.000000000000000
+          2         1         1   0.000000000000000   0.710000000000000   0.000000000000000   0.000000000000000
+          3         1         1   0.000000000000000   2.130000000000000   0.000000000000000   0.000000000000000
+          4         1         1   0.000000000000000   2.840000000000000   1.229756073373903   0.000000000000000
+          5         1         1   0.000000000000000   4.260000000000000   1.229756073373903   0.000000000000000
+          6         1         1   0.000000000000000   4.970000000000000   0.000000000000000   0.000000000000000
+          7         1         1   0.000000000000000   6.390000000000000   0.000000000000000   0.000000000000000
+          8         1         1   0.000000000000000   7.100000000000000   1.229756073373903   0.000000000000000
+          9         1         1   0.000000000000000   8.520000000000000   1.229756073373903   0.000000000000000
+         10         1         1   0.000000000000000   9.230000000000000   0.000000000000000   0.000000000000000
+         11         1         1   0.000000000000000  10.649999999999999   0.000000000000000   0.000000000000000
+         12         1         1   0.000000000000000  11.359999999999999   1.229756073373903   0.000000000000000
+         13         1         1   0.000000000000000  12.779999999999999   1.229756073373903   0.000000000000000
+         14         1         1   0.000000000000000  13.489999999999998   0.000000000000000   0.000000000000000
+         15         1         1   0.000000000000000  14.910000000000000   0.000000000000000   0.000000000000000
+         16         1         1   0.000000000000000  15.619999999999999   1.229756073373903   0.000000000000000
+         17         1         1   0.000000000000000  17.039999999999999   1.229756073373903   0.000000000000000
+         18         1         1   0.000000000000000  17.750000000000000   0.000000000000000   0.000000000000000
+         19         1         1   0.000000000000000  19.169999999999998   0.000000000000000   0.000000000000000
+         20         1         1   0.000000000000000  19.879999999999999   1.229756073373903   0.000000000000000
+         21         1         1   0.000000000000000  21.299999999999997   1.229756073373903   0.000000000000000
+         22         1         1   0.000000000000000  22.009999999999998   0.000000000000000   0.000000000000000
+         23         1         1   0.000000000000000  23.429999999999996   0.000000000000000   0.000000000000000
+         24         1         1   0.000000000000000  24.139999999999997   1.229756073373903   0.000000000000000
+         25         1         1   0.000000000000000  25.559999999999999   1.229756073373903   0.000000000000000
+         26         1         1   0.000000000000000  26.270000000000000   0.000000000000000   0.000000000000000
+         27         1         1   0.000000000000000  27.689999999999998   0.000000000000000   0.000000000000000
+         28         1         1   0.000000000000000  28.399999999999999   1.229756073373903   0.000000000000000
+         29         1         1   0.000000000000000  29.820000000000000   1.229756073373903   0.000000000000000
+         30         1         1   0.000000000000000  30.530000000000001   0.000000000000000   0.000000000000000
+         31         1         1   0.000000000000000  31.949999999999999   0.000000000000000   0.000000000000000
+         32         1         1   0.000000000000000  32.659999999999997   1.229756073373903   0.000000000000000
+         33         1         1   0.000000000000000  34.079999999999998   1.229756073373903   0.000000000000000
+         34         1         1   0.000000000000000  34.789999999999999   0.000000000000000   0.000000000000000
+         35         1         1   0.000000000000000  36.210000000000001   0.000000000000000   0.000000000000000
+         36         1         1   0.000000000000000  36.920000000000002   1.229756073373903   0.000000000000000
+         37         1         1   0.000000000000000  38.339999999999996   1.229756073373903   0.000000000000000
+         38         1         1   0.000000000000000  39.049999999999997   0.000000000000000   0.000000000000000
+         39         1         1   0.000000000000000  40.469999999999999   0.000000000000000   0.000000000000000
+         40         1         1   0.000000000000000  41.179999999999993   1.229756073373903   0.000000000000000
+         41         1         1   0.000000000000000   0.000000000000000   3.689268220121709   0.000000000000000
+         42         1         1   0.000000000000000   0.710000000000000   2.459512146747806   0.000000000000000
+         43         1         1   0.000000000000000   2.130000000000000   2.459512146747806   0.000000000000000
+         44         1         1   0.000000000000000   2.840000000000000   3.689268220121709   0.000000000000000
+         45         1         1   0.000000000000000   4.260000000000000   3.689268220121709   0.000000000000000
+         46         1         1   0.000000000000000   4.970000000000000   2.459512146747806   0.000000000000000
+         47         1         1   0.000000000000000   6.390000000000000   2.459512146747806   0.000000000000000
+         48         1         1   0.000000000000000   7.100000000000000   3.689268220121709   0.000000000000000
+         49         1         1   0.000000000000000   8.520000000000000   3.689268220121709   0.000000000000000
+         50         1         1   0.000000000000000   9.230000000000000   2.459512146747806   0.000000000000000
+         51         1         1   0.000000000000000  10.649999999999999   2.459512146747806   0.000000000000000
+         52         1         1   0.000000000000000  11.359999999999999   3.689268220121709   0.000000000000000
+         53         1         1   0.000000000000000  12.779999999999999   3.689268220121709   0.000000000000000
+         54         1         1   0.000000000000000  13.489999999999998   2.459512146747806   0.000000000000000
+         55         1         1   0.000000000000000  14.910000000000000   2.459512146747806   0.000000000000000
+         56         1         1   0.000000000000000  15.619999999999999   3.689268220121709   0.000000000000000
+         57         1         1   0.000000000000000  17.039999999999999   3.689268220121709   0.000000000000000
+         58         1         1   0.000000000000000  17.750000000000000   2.459512146747806   0.000000000000000
+         59         1         1   0.000000000000000  19.169999999999998   2.459512146747806   0.000000000000000
+         60         1         1   0.000000000000000  19.879999999999999   3.689268220121709   0.000000000000000
+         61         1         1   0.000000000000000  21.299999999999997   3.689268220121709   0.000000000000000
+         62         1         1   0.000000000000000  22.009999999999998   2.459512146747806   0.000000000000000
+         63         1         1   0.000000000000000  23.429999999999996   2.459512146747806   0.000000000000000
+         64         1         1   0.000000000000000  24.139999999999997   3.689268220121709   0.000000000000000
+         65         1         1   0.000000000000000  25.559999999999999   3.689268220121709   0.000000000000000
+         66         1         1   0.000000000000000  26.270000000000000   2.459512146747806   0.000000000000000
+         67         1         1   0.000000000000000  27.689999999999998   2.459512146747806   0.000000000000000
+         68         1         1   0.000000000000000  28.399999999999999   3.689268220121709   0.000000000000000
+         69         1         1   0.000000000000000  29.820000000000000   3.689268220121709   0.000000000000000
+         70         1         1   0.000000000000000  30.530000000000001   2.459512146747806   0.000000000000000
+         71         1         1   0.000000000000000  31.949999999999999   2.459512146747806   0.000000000000000
+         72         1         1   0.000000000000000  32.659999999999997   3.689268220121709   0.000000000000000
+         73         1         1   0.000000000000000  34.079999999999998   3.689268220121709   0.000000000000000
+         74         1         1   0.000000000000000  34.789999999999999   2.459512146747806   0.000000000000000
+         75         1         1   0.000000000000000  36.210000000000001   2.459512146747806   0.000000000000000
+         76         1         1   0.000000000000000  36.920000000000002   3.689268220121709   0.000000000000000
+         77         1         1   0.000000000000000  38.339999999999996   3.689268220121709   0.000000000000000
+         78         1         1   0.000000000000000  39.049999999999997   2.459512146747806   0.000000000000000
+         79         1         1   0.000000000000000  40.469999999999999   2.459512146747806   0.000000000000000
+         80         1         1   0.000000000000000  41.179999999999993   3.689268220121709   0.000000000000000
+         81         1         1   0.000000000000000   0.000000000000000   6.148780366869514   0.000000000000000
+         82         1         1   0.000000000000000   0.710000000000000   4.919024293495611   0.000000000000000
+         83         1         1   0.000000000000000   2.130000000000000   4.919024293495611   0.000000000000000
+         84         1         1   0.000000000000000   2.840000000000000   6.148780366869514   0.000000000000000
+         85         1         1   0.000000000000000   4.260000000000000   6.148780366869514   0.000000000000000
+         86         1         1   0.000000000000000   4.970000000000000   4.919024293495611   0.000000000000000
+         87         1         1   0.000000000000000   6.390000000000000   4.919024293495611   0.000000000000000
+         88         1         1   0.000000000000000   7.100000000000000   6.148780366869514   0.000000000000000
+         89         1         1   0.000000000000000   8.520000000000000   6.148780366869514   0.000000000000000
+         90         1         1   0.000000000000000   9.230000000000000   4.919024293495611   0.000000000000000
+         91         1         1   0.000000000000000  10.649999999999999   4.919024293495611   0.000000000000000
+         92         1         1   0.000000000000000  11.359999999999999   6.148780366869514   0.000000000000000
+         93         1         1   0.000000000000000  12.779999999999999   6.148780366869514   0.000000000000000
+         94         1         1   0.000000000000000  13.489999999999998   4.919024293495611   0.000000000000000
+         95         1         1   0.000000000000000  14.910000000000000   4.919024293495611   0.000000000000000
+         96         1         1   0.000000000000000  15.619999999999999   6.148780366869514   0.000000000000000
+         97         1         1   0.000000000000000  17.039999999999999   6.148780366869514   0.000000000000000
+         98         1         1   0.000000000000000  17.750000000000000   4.919024293495611   0.000000000000000
+         99         1         1   0.000000000000000  19.169999999999998   4.919024293495611   0.000000000000000
+        100         1         1   0.000000000000000  19.879999999999999   6.148780366869514   0.000000000000000
+        101         1         1   0.000000000000000  21.299999999999997   6.148780366869514   0.000000000000000
+        102         1         1   0.000000000000000  22.009999999999998   4.919024293495611   0.000000000000000
+        103         1         1   0.000000000000000  23.429999999999996   4.919024293495611   0.000000000000000
+        104         1         1   0.000000000000000  24.139999999999997   6.148780366869514   0.000000000000000
+        105         1         1   0.000000000000000  25.559999999999999   6.148780366869514   0.000000000000000
+        106         1         1   0.000000000000000  26.270000000000000   4.919024293495611   0.000000000000000
+        107         1         1   0.000000000000000  27.689999999999998   4.919024293495611   0.000000000000000
+        108         1         1   0.000000000000000  28.399999999999999   6.148780366869514   0.000000000000000
+        109         1         1   0.000000000000000  29.820000000000000   6.148780366869514   0.000000000000000
+        110         1         1   0.000000000000000  30.530000000000001   4.919024293495611   0.000000000000000
+        111         1         1   0.000000000000000  31.949999999999999   4.919024293495611   0.000000000000000
+        112         1         1   0.000000000000000  32.659999999999997   6.148780366869514   0.000000000000000
+        113         1         1   0.000000000000000  34.079999999999998   6.148780366869514   0.000000000000000
+        114         1         1   0.000000000000000  34.789999999999999   4.919024293495611   0.000000000000000
+        115         1         1   0.000000000000000  36.210000000000001   4.919024293495611   0.000000000000000
+        116         1         1   0.000000000000000  36.920000000000002   6.148780366869514   0.000000000000000
+        117         1         1   0.000000000000000  38.339999999999996   6.148780366869514   0.000000000000000
+        118         1         1   0.000000000000000  39.049999999999997   4.919024293495611   0.000000000000000
+        119         1         1   0.000000000000000  40.469999999999999   4.919024293495611   0.000000000000000
+        120         1         1   0.000000000000000  41.179999999999993   6.148780366869514   0.000000000000000
+        121         1         1   0.000000000000000   0.000000000000000   8.608292513617320   0.000000000000000
+        122         1         1   0.000000000000000   0.710000000000000   7.378536440243417   0.000000000000000
+        123         1         1   0.000000000000000   2.130000000000000   7.378536440243417   0.000000000000000
+        124         1         1   0.000000000000000   2.840000000000000   8.608292513617320   0.000000000000000
+        125         1         1   0.000000000000000   4.260000000000000   8.608292513617320   0.000000000000000
+        126         1         1   0.000000000000000   4.970000000000000   7.378536440243417   0.000000000000000
+        127         1         1   0.000000000000000   6.390000000000000   7.378536440243417   0.000000000000000
+        128         1         1   0.000000000000000   7.100000000000000   8.608292513617320   0.000000000000000
+        129         1         1   0.000000000000000   8.520000000000000   8.608292513617320   0.000000000000000
+        130         1         1   0.000000000000000   9.230000000000000   7.378536440243417   0.000000000000000
+        131         1         1   0.000000000000000  10.649999999999999   7.378536440243417   0.000000000000000
+        132         1         1   0.000000000000000  11.359999999999999   8.608292513617320   0.000000000000000
+        133         1         1   0.000000000000000  12.779999999999999   8.608292513617320   0.000000000000000
+        134         1         1   0.000000000000000  13.489999999999998   7.378536440243417   0.000000000000000
+        135         1         1   0.000000000000000  14.910000000000000   7.378536440243417   0.000000000000000
+        136         1         1   0.000000000000000  15.619999999999999   8.608292513617320   0.000000000000000
+        137         1         1   0.000000000000000  17.039999999999999   8.608292513617320   0.000000000000000
+        138         1         1   0.000000000000000  17.750000000000000   7.378536440243417   0.000000000000000
+        139         1         1   0.000000000000000  19.169999999999998   7.378536440243417   0.000000000000000
+        140         1         1   0.000000000000000  19.879999999999999   8.608292513617320   0.000000000000000
+        141         1         1   0.000000000000000  21.299999999999997   8.608292513617320   0.000000000000000
+        142         1         1   0.000000000000000  22.009999999999998   7.378536440243417   0.000000000000000
+        143         1         1   0.000000000000000  23.429999999999996   7.378536440243417   0.000000000000000
+        144         1         1   0.000000000000000  24.139999999999997   8.608292513617320   0.000000000000000
+        145         1         1   0.000000000000000  25.559999999999999   8.608292513617320   0.000000000000000
+        146         1         1   0.000000000000000  26.270000000000000   7.378536440243417   0.000000000000000
+        147         1         1   0.000000000000000  27.689999999999998   7.378536440243417   0.000000000000000
+        148         1         1   0.000000000000000  28.399999999999999   8.608292513617320   0.000000000000000
+        149         1         1   0.000000000000000  29.820000000000000   8.608292513617320   0.000000000000000
+        150         1         1   0.000000000000000  30.530000000000001   7.378536440243417   0.000000000000000
+        151         1         1   0.000000000000000  31.949999999999999   7.378536440243417   0.000000000000000
+        152         1         1   0.000000000000000  32.659999999999997   8.608292513617320   0.000000000000000
+        153         1         1   0.000000000000000  34.079999999999998   8.608292513617320   0.000000000000000
+        154         1         1   0.000000000000000  34.789999999999999   7.378536440243417   0.000000000000000
+        155         1         1   0.000000000000000  36.210000000000001   7.378536440243417   0.000000000000000
+        156         1         1   0.000000000000000  36.920000000000002   8.608292513617320   0.000000000000000
+        157         1         1   0.000000000000000  38.339999999999996   8.608292513617320   0.000000000000000
+        158         1         1   0.000000000000000  39.049999999999997   7.378536440243417   0.000000000000000
+        159         1         1   0.000000000000000  40.469999999999999   7.378536440243417   0.000000000000000
+        160         1         1   0.000000000000000  41.179999999999993   8.608292513617320   0.000000000000000
+        161         1         1   0.000000000000000   0.000000000000000  11.067804660365125   0.000000000000000
+        162         1         1   0.000000000000000   0.710000000000000   9.838048586991222   0.000000000000000
+        163         1         1   0.000000000000000   2.130000000000000   9.838048586991222   0.000000000000000
+        164         1         1   0.000000000000000   2.840000000000000  11.067804660365125   0.000000000000000
+        165         1         1   0.000000000000000   4.260000000000000  11.067804660365125   0.000000000000000
+        166         1         1   0.000000000000000   4.970000000000000   9.838048586991222   0.000000000000000
+        167         1         1   0.000000000000000   6.390000000000000   9.838048586991222   0.000000000000000
+        168         1         1   0.000000000000000   7.100000000000000  11.067804660365125   0.000000000000000
+        169         1         1   0.000000000000000   8.520000000000000  11.067804660365125   0.000000000000000
+        170         1         1   0.000000000000000   9.230000000000000   9.838048586991222   0.000000000000000
+        171         1         1   0.000000000000000  10.649999999999999   9.838048586991222   0.000000000000000
+        172         1         1   0.000000000000000  11.359999999999999  11.067804660365125   0.000000000000000
+        173         1         1   0.000000000000000  12.779999999999999  11.067804660365125   0.000000000000000
+        174         1         1   0.000000000000000  13.489999999999998   9.838048586991222   0.000000000000000
+        175         1         1   0.000000000000000  14.910000000000000   9.838048586991222   0.000000000000000
+        176         1         1   0.000000000000000  15.619999999999999  11.067804660365125   0.000000000000000
+        177         1         1   0.000000000000000  17.039999999999999  11.067804660365125   0.000000000000000
+        178         1         1   0.000000000000000  17.750000000000000   9.838048586991222   0.000000000000000
+        179         1         1   0.000000000000000  19.169999999999998   9.838048586991222   0.000000000000000
+        180         1         1   0.000000000000000  19.879999999999999  11.067804660365125   0.000000000000000
+        181         1         1   0.000000000000000  21.299999999999997  11.067804660365125   0.000000000000000
+        182         1         1   0.000000000000000  22.009999999999998   9.838048586991222   0.000000000000000
+        183         1         1   0.000000000000000  23.429999999999996   9.838048586991222   0.000000000000000
+        184         1         1   0.000000000000000  24.139999999999997  11.067804660365125   0.000000000000000
+        185         1         1   0.000000000000000  25.559999999999999  11.067804660365125   0.000000000000000
+        186         1         1   0.000000000000000  26.270000000000000   9.838048586991222   0.000000000000000
+        187         1         1   0.000000000000000  27.689999999999998   9.838048586991222   0.000000000000000
+        188         1         1   0.000000000000000  28.399999999999999  11.067804660365125   0.000000000000000
+        189         1         1   0.000000000000000  29.820000000000000  11.067804660365125   0.000000000000000
+        190         1         1   0.000000000000000  30.530000000000001   9.838048586991222   0.000000000000000
+        191         1         1   0.000000000000000  31.949999999999999   9.838048586991222   0.000000000000000
+        192         1         1   0.000000000000000  32.659999999999997  11.067804660365125   0.000000000000000
+        193         1         1   0.000000000000000  34.079999999999998  11.067804660365125   0.000000000000000
+        194         1         1   0.000000000000000  34.789999999999999   9.838048586991222   0.000000000000000
+        195         1         1   0.000000000000000  36.210000000000001   9.838048586991222   0.000000000000000
+        196         1         1   0.000000000000000  36.920000000000002  11.067804660365125   0.000000000000000
+        197         1         1   0.000000000000000  38.339999999999996  11.067804660365125   0.000000000000000
+        198         1         1   0.000000000000000  39.049999999999997   9.838048586991222   0.000000000000000
+        199         1         1   0.000000000000000  40.469999999999999   9.838048586991222   0.000000000000000
+        200         1         1   0.000000000000000  41.179999999999993  11.067804660365125   0.000000000000000
+        201         1         1   0.000000000000000   0.000000000000000  13.527316807112930   0.000000000000000
+        202         1         1   0.000000000000000   0.710000000000000  12.297560733739028   0.000000000000000
+        203         1         1   0.000000000000000   2.130000000000000  12.297560733739028   0.000000000000000
+        204         1         1   0.000000000000000   2.840000000000000  13.527316807112930   0.000000000000000
+        205         1         1   0.000000000000000   4.260000000000000  13.527316807112930   0.000000000000000
+        206         1         1   0.000000000000000   4.970000000000000  12.297560733739028   0.000000000000000
+        207         1         1   0.000000000000000   6.390000000000000  12.297560733739028   0.000000000000000
+        208         1         1   0.000000000000000   7.100000000000000  13.527316807112930   0.000000000000000
+        209         1         1   0.000000000000000   8.520000000000000  13.527316807112930   0.000000000000000
+        210         1         1   0.000000000000000   9.230000000000000  12.297560733739028   0.000000000000000
+        211         1         1   0.000000000000000  10.649999999999999  12.297560733739028   0.000000000000000
+        212         1         1   0.000000000000000  11.359999999999999  13.527316807112930   0.000000000000000
+        213         1         1   0.000000000000000  12.779999999999999  13.527316807112930   0.000000000000000
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+       1340         2         2   0.000000000000000  21.299999999999997  40.581950421338796  3.3000000000000000
+       1341         2         2   0.000000000000000  22.719999999999999  40.581950421338796  3.3000000000000000
+       1342         2         2   0.000000000000000  23.430000000000000  39.352194347964890  3.3000000000000000
+       1343         2         2   0.000000000000000  24.849999999999994  39.352194347964890  3.3000000000000000
+       1344         2         2   0.000000000000000  25.559999999999995  40.581950421338796  3.3000000000000000
+       1345         2         2   0.000000000000000  26.979999999999997  40.581950421338796  3.3000000000000000
+       1346         2         2   0.000000000000000  27.689999999999998  39.352194347964890  3.3000000000000000
+       1347         2         2   0.000000000000000  29.109999999999999  39.352194347964890  3.3000000000000000
+       1348         2         2   0.000000000000000  29.820000000000000  40.581950421338796  3.3000000000000000
+       1349         2         2   0.000000000000000  31.240000000000002  40.581950421338796  3.3000000000000000
+       1350         2         2   0.000000000000000  31.950000000000003  39.352194347964890  3.3000000000000000
+       1351         2         2   0.000000000000000  33.369999999999997  39.352194347964890  3.3000000000000000
+       1352         2         2   0.000000000000000  34.079999999999998  40.581950421338796  3.3000000000000000
+       1353         2         2   0.000000000000000  35.500000000000000  40.581950421338796  3.3000000000000000
+       1354         2         2   0.000000000000000  36.210000000000001  39.352194347964890  3.3000000000000000
+       1355         2         2   0.000000000000000  37.630000000000003  39.352194347964890  3.3000000000000000
+       1356         2         2   0.000000000000000  38.340000000000003  40.581950421338796  3.3000000000000000
+       1357         2         2   0.000000000000000  39.759999999999998  40.581950421338796  3.3000000000000000
+       1358         2         2   0.000000000000000  40.469999999999999  39.352194347964890  3.3000000000000000
+       1359         2         2   0.000000000000000  41.890000000000001  39.352194347964890  3.3000000000000000
+       1360         2         2   0.000000000000000  42.599999999999994  40.581950421338796  3.3000000000000000
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo
new file mode 120000
index 0000000000..b98001a7fd
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo
@@ -0,0 +1 @@
+../../../../../potentials/CH.rebo
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene
index 8674917af2..949de4b74c 100644
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene
@@ -5,21 +5,22 @@ atom_style      full
 processors      * * 1     # domain decomposition over x and y
 
 # System and atom definition
-# we use 2 atom types so that inter- and intra-layer
+# we use different molecule ids for each layer of hBN
+# so that inter- and intra-layer
 # interactions can be specified separately
-# read lammps data file
-read_data       Bi_gr_AB_stack_2L_noH_300K.data
+
+read_data       Bi_gr_AB_stack_2L_noH.data
 mass            1 12.0107   # carbon mass (g/mole) | membrane
 mass            2 12.0107   # carbon mass (g/mole) | adsorbate
 # Separate atom groups
-group membrane  type 1
-group adsorbate type 2
+group		layer1 molecule 1
+group		layer2 molecule 2
 
 ######################## Potential defition ########################
 pair_style  hybrid/overlay  rebo  ilp/graphene/hbn 16.0
 ####################################################################
-pair_coeff  * * rebo               CH.airebo      NULL C  # chemical
-pair_coeff  * * ilp/graphene/hbn   BNCH-old.ILP   C    C  # long range
+pair_coeff  * * rebo               CH.rebo   C  C  # chemical
+pair_coeff  * * ilp/graphene/hbn   BNCH.ILP  C  C  # long range
 ####################################################################
 # Neighbor update settings
 neighbor        2.0 bin
@@ -27,35 +28,25 @@ neigh_modify    every 1
 neigh_modify    delay 0
 neigh_modify    check yes
 
-# calculate the COM
-variable        adsxcom equal xcm(adsorbate,x)
-variable        adsycom equal xcm(adsorbate,y)
-variable        adszcom equal xcm(adsorbate,z)
-variable        adsvxcom equal vcm(adsorbate,x)
-variable        adsvycom equal vcm(adsorbate,y)
-variable        adsvzcom equal vcm(adsorbate,z)
-
 #### Simulation settings ####
-timestep  0.001
-#velocity  adsorbate create 300.0 12345
-fix       subf membrane setforce 0.0 0.0 0.0
-fix       thermostat all nve
+timestep	0.001
+velocity	all create 300.0 12345
 
-compute   0 all pair rebo
-compute   1 all pair ilp/graphene/hbn
-variable  REBO     equal c_0
-variable  ILP      equal c_1
+compute   	0 all pair rebo
+compute  	1 all pair ilp/graphene/hbn
+variable  	REBO  equal c_0     # REBO energy
+variable  	ILP   equal c_1     # total interlayer energy
+variable  	Evdw  equal c_1[1]  # attractive energy
+variable 	Erep  equal c_1[2]  # repulsive  energy
 
 ############################
 
 # Output
 thermo          100
-thermo_style    custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
-thermo_modify   line one format float %.10f
+thermo_style    custom step cpu etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp
+thermo_modify   line one format float %.16f
 thermo_modify   flush yes norm no lost warn
 
-#dump            1 all custom 1000 traj.lammpstrj id mol type xu yu zu
-#dump_modify     1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
-
 ###### Run molecular dynamics ######
-run 1000
+fix       	thermostat all nve
+run 	  	1000
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1
new file mode 100644
index 0000000000..bb36f22d81
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1
@@ -0,0 +1,128 @@
+LAMMPS (5 Jun 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
+  using 1 OpenMP thread(s) per MPI task
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 molecule ids so that inter- and intra-layer
+# interactions can be specified separately
+# read lammps data file
+read_data       Bi_gr_AB_stack_2L_noH.data
+  orthogonal box = (0 0 0) to (42.6 41.8117 100)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  1360 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.00018123 secs
+  read_data CPU = 0.00179349 secs
+mass            1 12.0107   # carbon mass (g/mole) | membrane
+mass            2 12.0107   # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group		layer1 molecule 1
+680 atoms in group layer1
+group		layer2 molecule 2
+680 atoms in group layer2
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay  rebo  ilp/graphene/hbn 16.0
+####################################################################
+pair_coeff  * * rebo               CH.rebo   C  C  # chemical
+Reading potential file CH.rebo with DATE: 2018-7-3
+pair_coeff  * * ilp/graphene/hbn   BNCH.ILP  C  C  # long range
+####################################################################
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+
+#### Simulation settings ####
+timestep	0.001
+velocity	all create 300.0 12345
+
+compute   	0 all pair rebo
+compute  	1 all pair ilp/graphene/hbn
+variable  	REBO  equal c_0     # REBO energy
+variable  	ILP   equal c_1     # total interlayer energy
+variable  	Evdw  equal c_1[1]  # attractive energy
+variable 	Erep  equal c_1[2]  # repulsive  energy
+
+############################
+
+# Output
+thermo          100
+thermo_style    custom step cpu etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp
+thermo_modify   line one format float %.16f
+thermo_modify   flush yes norm no lost warn
+
+###### Run molecular dynamics ######
+fix       	thermostat all nve
+run 	  	1000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 5 5 12
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair rebo, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) pair ilp/graphene/hbn, perpetual, copy from (1)
+      attributes: full, newton on, ghost
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 20.52 | 20.52 | 20.52 Mbytes
+Step CPU TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp 
+       0 0.0000000000000000 -10037.2853168513975106 -10089.9846779678973689 52.6993611164999436 -10057.1894932863488066 -32.7951846815484842 43.6401037466550932 -76.4352884281863538 299.9999999999996589 
+     100 5.4714687280356884 -10037.0338552868142870 -10064.7651651140276954 27.7313098272134866 -10032.1809546658514591 -32.5842104481769326 34.7308676709731401 -67.3150781191208409 157.8651576016785896 
+     200 10.9391297820257023 -10036.9626863095945737 -10061.1437965401473775 24.1811102305520329 -10028.8556641958457476 -32.2881323443021699 28.1799358234288526 -60.4680681676962450 137.6550477173489071 
+     300 16.5882020250428468 -10037.0034097789539373 -10063.5001355365984637 26.4967257576440751 -10030.8230306457862753 -32.6771048908121244 34.9238490632189666 -67.6009539540019659 150.8370795942042264 
+     400 22.1194989730138332 -10037.0320901258455706 -10064.3886163746337843 27.3565262487876240 -10031.8532011416427849 -32.5354152329904451 44.2423469839209460 -76.7777622168925546 155.7316388806602561 
+     500 27.6722563949879259 -10037.0233394483148004 -10064.1136184894730832 27.0902790411580163 -10031.4312007416901906 -32.6824177477829565 37.2292320482101289 -69.9116497959676906 154.2159817531989177 
+     600 33.2032995349727571 -10037.0033561502987141 -10063.6570740290953836 26.6537178787960869 -10031.3274097829344100 -32.3296642461602843 28.5090732059975061 -60.8387374521216842 151.7307837178934449 
+     700 38.6685221369843930 -10037.0041655805853225 -10063.3498627390818001 26.3456971584966979 -10030.8006321783104795 -32.5492305607709014 32.5646861904578486 -65.1139167511948074 149.9773238251721921 
+     800 44.2185375869739801 -10037.0245724491269357 -10064.2193369538654224 27.1947645047377584 -10031.7656842933574808 -32.4536526605085243 43.3815569718683705 -75.8352096323569498 154.8107828743098082 
+     900 49.6989215560024604 -10037.0283918584391358 -10064.6675188165245345 27.6391269580851500 -10032.1673975747289660 -32.5001212417962648 39.9934500237055133 -72.4935712654787778 157.3403910741040761 
+    1000 55.1455117090372369 -10037.0033475406326033 -10063.6621727186211501 26.6588251779885006 -10031.3371200905367004 -32.3250526280852100 29.5735783776502288 -61.8986310057011480 151.7598578798047697 
+Loop time of 55.1456 on 1 procs for 1000 steps with 1360 atoms
+
+Performance: 1.567 ns/day, 15.318 hours/ns, 18.134 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 55.092     | 55.092     | 55.092     |   0.0 | 99.90
+Bond    | 0.00050265 | 0.00050265 | 0.00050265 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.032649   | 0.032649   | 0.032649   |   0.0 |  0.06
+Output  | 0.00060948 | 0.00060948 | 0.00060948 |   0.0 |  0.00
+Modify  | 0.0093351  | 0.0093351  | 0.0093351  |   0.0 |  0.02
+Other   |            | 0.01008    |            |       |  0.02
+
+Nlocal:    1360 ave 1360 max 1360 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    7964 ave 7964 max 7964 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  1.037e+06 ave 1.037e+06 max 1.037e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1037000
+Ave neighs/atom = 762.5
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:55
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4
new file mode 100644
index 0000000000..95c495b677
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4
@@ -0,0 +1,128 @@
+LAMMPS (5 Jun 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
+  using 1 OpenMP thread(s) per MPI task
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 molecule ids so that inter- and intra-layer
+# interactions can be specified separately
+# read lammps data file
+read_data       Bi_gr_AB_stack_2L_noH.data
+  orthogonal box = (0 0 0) to (42.6 41.8117 100)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  1360 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000147377 secs
+  read_data CPU = 0.0025185 secs
+mass            1 12.0107   # carbon mass (g/mole) | membrane
+mass            2 12.0107   # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group		layer1 molecule 1
+680 atoms in group layer1
+group		layer2 molecule 2
+680 atoms in group layer2
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay  rebo  ilp/graphene/hbn 16.0
+####################################################################
+pair_coeff  * * rebo               CH.rebo   C  C  # chemical
+Reading potential file CH.rebo with DATE: 2018-7-3
+pair_coeff  * * ilp/graphene/hbn   BNCH.ILP  C  C  # long range
+####################################################################
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+
+#### Simulation settings ####
+timestep	0.001
+velocity	all create 300.0 12345
+
+compute   	0 all pair rebo
+compute  	1 all pair ilp/graphene/hbn
+variable  	REBO  equal c_0     # REBO energy
+variable  	ILP   equal c_1     # total interlayer energy
+variable  	Evdw  equal c_1[1]  # attractive energy
+variable 	Erep  equal c_1[2]  # repulsive  energy
+
+############################
+
+# Output
+thermo          100
+thermo_style    custom step cpu etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp
+thermo_modify   line one format float %.16f
+thermo_modify   flush yes norm no lost warn
+
+###### Run molecular dynamics ######
+fix       	thermostat all nve
+run 	  	1000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 5 5 12
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair rebo, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) pair ilp/graphene/hbn, perpetual, copy from (1)
+      attributes: full, newton on, ghost
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 11.64 | 11.64 | 11.64 Mbytes
+Step CPU TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp 
+       0 0.0000000000000000 -10037.2853168516194273 -10089.9846779681192857 52.6993611164999933 -10057.1894932866325689 -32.7951846814872354 43.6401037466782640 -76.4352884281594527 299.9999999999999432 
+     100 1.5180878639221191 -10037.0338552867851831 -10064.7651651139967726 27.7313098272123320 -10032.1809546658569161 -32.5842104481406381 34.7308676709827395 -67.3150781191209546 157.8651576016720242 
+     200 3.0293023219564930 -10036.9626863095381850 -10061.1437965400909889 24.1811102305529495 -10028.8556641958311957 -32.2881323442601911 28.1799358234373614 -60.4680681676959750 137.6550477173541367 
+     300 4.5289151089964435 -10037.0034097789121006 -10063.5001355365566269 26.4967257576439188 -10030.8230306457808183 -32.6771048907772084 34.9238490632284311 -67.6009539540031454 150.8370795942033453 
+     400 6.0309539699228480 -10037.0320901258182857 -10064.3886163746046805 27.3565262487870413 -10031.8532011416427849 -32.5354152329611424 44.2423469839354624 -76.7777622168941747 155.7316388806569307 
+     500 7.5873900629812852 -10037.0233394482729636 -10064.1136184894312464 27.0902790411581904 -10031.4312007416810957 -32.6824177477510176 37.2292320482201404 -69.9116497959683159 154.2159817531999124 
+     600 9.1088078819448128 -10037.0033561502586963 -10063.6570740290553658 26.6537178787959803 -10031.3274097829398670 -32.3296642461160033 28.5090732060055281 -60.8387374521202773 151.7307837178928480 
+     700 10.6168858460150659 -10037.0041655805125629 -10063.3498627390090405 26.3456971584962574 -10030.8006321782777377 -32.5492305607314165 32.5646861904650535 -65.1139167511946653 149.9773238251696910 
+     800 12.1294107990106568 -10037.0245724491123838 -10064.2193369538508705 27.1947645047383304 -10031.7656842933720327 -32.4536526604775162 43.3815569718824179 -75.8352096323571629 154.8107828743130767 
+     900 13.6509861790109426 -10037.0283918584264029 -10064.6675188165099826 27.6391269580827625 -10032.1673975747471559 -32.5001212417642336 39.9934500237184380 -72.4935712654798436 157.3403910740904905 
+    1000 15.1634582940023392 -10037.0033475405834906 -10063.6621727185720374 26.6588251779879926 -10031.3371200905276055 -32.3250526280445740 29.5735783776581442 -61.8986310057012972 151.7598578798018707 
+Loop time of 15.1635 on 4 procs for 1000 steps with 1360 atoms
+
+Performance: 5.698 ns/day, 4.212 hours/ns, 65.948 timesteps/s
+99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 13.997     | 14.363     | 14.741     |   9.0 | 94.72
+Bond    | 0.00036359 | 0.00040186 | 0.00044586 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.40664    | 0.78485    | 1.1509     |  38.6 |  5.18
+Output  | 0.00027687 | 0.00036825 | 0.00063194 |   0.0 |  0.00
+Modify  | 0.0043962  | 0.0045847  | 0.0047857  |   0.2 |  0.03
+Other   |            | 0.01055    |            |       |  0.07
+
+Nlocal:    340 ave 340 max 340 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    4628 ave 4628 max 4628 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  259250 ave 259250 max 259250 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1037000
+Ave neighs/atom = 762.5
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:15
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff
new file mode 120000
index 0000000000..0c35f80da1
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff
@@ -0,0 +1 @@
+../../../../../potentials/BNC.tersoff
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP
new file mode 120000
index 0000000000..b970e23f95
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP
@@ -0,0 +1 @@
+../../../../../potentials/BNCH.ILP
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/hBN_AA_prime_stack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/hBN_AA_prime_stack_2L_noH.data
new file mode 100644
index 0000000000..b965f74d30
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/hBN_AA_prime_stack_2L_noH.data
@@ -0,0 +1,1372 @@
+ Generate Bi-layer hBN
+
+   1360  atoms
+
+ 4 atom types
+
+    0.000000000000000  43.379999999999995 xlo xhi
+    0.000000000000000  42.577272951658138 ylo yhi
+    0.000000000000000 100.000000000000000 zlo zhi
+
+ Atoms
+
+          1         1         1   0.42000   0.000000000000000   1.252272733872298   0.000000000000000
+          2         1         2  -0.42000   0.723000000000000   0.000000000000000   0.000000000000000
+          3         1         1   0.42000   2.169000000000000   0.000000000000000   0.000000000000000
+          4         1         2  -0.42000   2.892000000000000   1.252272733872298   0.000000000000000
+          5         1         1   0.42000   4.338000000000000   1.252272733872298   0.000000000000000
+          6         1         2  -0.42000   5.061000000000000   0.000000000000000   0.000000000000000
+          7         1         1   0.42000   6.507000000000000   0.000000000000000   0.000000000000000
+          8         1         2  -0.42000   7.230000000000000   1.252272733872298   0.000000000000000
+          9         1         1   0.42000   8.676000000000000   1.252272733872298   0.000000000000000
+         10         1         2  -0.42000   9.399000000000001   0.000000000000000   0.000000000000000
+         11         1         1   0.42000  10.845000000000001   0.000000000000000   0.000000000000000
+         12         1         2  -0.42000  11.568000000000000   1.252272733872298   0.000000000000000
+         13         1         1   0.42000  13.013999999999999   1.252272733872298   0.000000000000000
+         14         1         2  -0.42000  13.737000000000000   0.000000000000000   0.000000000000000
+         15         1         1   0.42000  15.183000000000000   0.000000000000000   0.000000000000000
+         16         1         2  -0.42000  15.905999999999999   1.252272733872298   0.000000000000000
+         17         1         1   0.42000  17.352000000000000   1.252272733872298   0.000000000000000
+         18         1         2  -0.42000  18.074999999999999   0.000000000000000   0.000000000000000
+         19         1         1   0.42000  19.521000000000001   0.000000000000000   0.000000000000000
+         20         1         2  -0.42000  20.244000000000000   1.252272733872298   0.000000000000000
+         21         1         1   0.42000  21.690000000000001   1.252272733872298   0.000000000000000
+         22         1         2  -0.42000  22.413000000000000   0.000000000000000   0.000000000000000
+         23         1         1   0.42000  23.859000000000002   0.000000000000000   0.000000000000000
+         24         1         2  -0.42000  24.582000000000001   1.252272733872298   0.000000000000000
+         25         1         1   0.42000  26.027999999999999   1.252272733872298   0.000000000000000
+         26         1         2  -0.42000  26.750999999999998   0.000000000000000   0.000000000000000
+         27         1         1   0.42000  28.196999999999999   0.000000000000000   0.000000000000000
+         28         1         2  -0.42000  28.919999999999998   1.252272733872298   0.000000000000000
+         29         1         1   0.42000  30.366000000000000   1.252272733872298   0.000000000000000
+         30         1         2  -0.42000  31.088999999999999   0.000000000000000   0.000000000000000
+         31         1         1   0.42000  32.534999999999997   0.000000000000000   0.000000000000000
+         32         1         2  -0.42000  33.258000000000003   1.252272733872298   0.000000000000000
+         33         1         1   0.42000  34.704000000000001   1.252272733872298   0.000000000000000
+         34         1         2  -0.42000  35.427000000000000   0.000000000000000   0.000000000000000
+         35         1         1   0.42000  36.872999999999998   0.000000000000000   0.000000000000000
+         36         1         2  -0.42000  37.596000000000004   1.252272733872298   0.000000000000000
+         37         1         1   0.42000  39.042000000000002   1.252272733872298   0.000000000000000
+         38         1         2  -0.42000  39.765000000000001   0.000000000000000   0.000000000000000
+         39         1         1   0.42000  41.210999999999999   0.000000000000000   0.000000000000000
+         40         1         2  -0.42000  41.934000000000005   1.252272733872298   0.000000000000000
+         41         1         1   0.42000   0.000000000000000   3.756818201616894   0.000000000000000
+         42         1         2  -0.42000   0.723000000000000   2.504545467744596   0.000000000000000
+         43         1         1   0.42000   2.169000000000000   2.504545467744596   0.000000000000000
+         44         1         2  -0.42000   2.892000000000000   3.756818201616894   0.000000000000000
+         45         1         1   0.42000   4.338000000000000   3.756818201616894   0.000000000000000
+         46         1         2  -0.42000   5.061000000000000   2.504545467744596   0.000000000000000
+         47         1         1   0.42000   6.507000000000000   2.504545467744596   0.000000000000000
+         48         1         2  -0.42000   7.230000000000000   3.756818201616894   0.000000000000000
+         49         1         1   0.42000   8.676000000000000   3.756818201616894   0.000000000000000
+         50         1         2  -0.42000   9.399000000000001   2.504545467744596   0.000000000000000
+         51         1         1   0.42000  10.845000000000001   2.504545467744596   0.000000000000000
+         52         1         2  -0.42000  11.568000000000000   3.756818201616894   0.000000000000000
+         53         1         1   0.42000  13.013999999999999   3.756818201616894   0.000000000000000
+         54         1         2  -0.42000  13.737000000000000   2.504545467744596   0.000000000000000
+         55         1         1   0.42000  15.183000000000000   2.504545467744596   0.000000000000000
+         56         1         2  -0.42000  15.905999999999999   3.756818201616894   0.000000000000000
+         57         1         1   0.42000  17.352000000000000   3.756818201616894   0.000000000000000
+         58         1         2  -0.42000  18.074999999999999   2.504545467744596   0.000000000000000
+         59         1         1   0.42000  19.521000000000001   2.504545467744596   0.000000000000000
+         60         1         2  -0.42000  20.244000000000000   3.756818201616894   0.000000000000000
+         61         1         1   0.42000  21.690000000000001   3.756818201616894   0.000000000000000
+         62         1         2  -0.42000  22.413000000000000   2.504545467744596   0.000000000000000
+         63         1         1   0.42000  23.859000000000002   2.504545467744596   0.000000000000000
+         64         1         2  -0.42000  24.582000000000001   3.756818201616894   0.000000000000000
+         65         1         1   0.42000  26.027999999999999   3.756818201616894   0.000000000000000
+         66         1         2  -0.42000  26.750999999999998   2.504545467744596   0.000000000000000
+         67         1         1   0.42000  28.196999999999999   2.504545467744596   0.000000000000000
+         68         1         2  -0.42000  28.919999999999998   3.756818201616894   0.000000000000000
+         69         1         1   0.42000  30.366000000000000   3.756818201616894   0.000000000000000
+         70         1         2  -0.42000  31.088999999999999   2.504545467744596   0.000000000000000
+         71         1         1   0.42000  32.534999999999997   2.504545467744596   0.000000000000000
+         72         1         2  -0.42000  33.258000000000003   3.756818201616894   0.000000000000000
+         73         1         1   0.42000  34.704000000000001   3.756818201616894   0.000000000000000
+         74         1         2  -0.42000  35.427000000000000   2.504545467744596   0.000000000000000
+         75         1         1   0.42000  36.872999999999998   2.504545467744596   0.000000000000000
+         76         1         2  -0.42000  37.596000000000004   3.756818201616894   0.000000000000000
+         77         1         1   0.42000  39.042000000000002   3.756818201616894   0.000000000000000
+         78         1         2  -0.42000  39.765000000000001   2.504545467744596   0.000000000000000
+         79         1         1   0.42000  41.210999999999999   2.504545467744596   0.000000000000000
+         80         1         2  -0.42000  41.934000000000005   3.756818201616894   0.000000000000000
+         81         1         1   0.42000   0.000000000000000   6.261363669361490   0.000000000000000
+         82         1         2  -0.42000   0.723000000000000   5.009090935489192   0.000000000000000
+         83         1         1   0.42000   2.169000000000000   5.009090935489192   0.000000000000000
+         84         1         2  -0.42000   2.892000000000000   6.261363669361490   0.000000000000000
+         85         1         1   0.42000   4.338000000000000   6.261363669361490   0.000000000000000
+         86         1         2  -0.42000   5.061000000000000   5.009090935489192   0.000000000000000
+         87         1         1   0.42000   6.507000000000000   5.009090935489192   0.000000000000000
+         88         1         2  -0.42000   7.230000000000000   6.261363669361490   0.000000000000000
+         89         1         1   0.42000   8.676000000000000   6.261363669361490   0.000000000000000
+         90         1         2  -0.42000   9.399000000000001   5.009090935489192   0.000000000000000
+         91         1         1   0.42000  10.845000000000001   5.009090935489192   0.000000000000000
+         92         1         2  -0.42000  11.568000000000000   6.261363669361490   0.000000000000000
+         93         1         1   0.42000  13.013999999999999   6.261363669361490   0.000000000000000
+         94         1         2  -0.42000  13.737000000000000   5.009090935489192   0.000000000000000
+         95         1         1   0.42000  15.183000000000000   5.009090935489192   0.000000000000000
+         96         1         2  -0.42000  15.905999999999999   6.261363669361490   0.000000000000000
+         97         1         1   0.42000  17.352000000000000   6.261363669361490   0.000000000000000
+         98         1         2  -0.42000  18.074999999999999   5.009090935489192   0.000000000000000
+         99         1         1   0.42000  19.521000000000001   5.009090935489192   0.000000000000000
+        100         1         2  -0.42000  20.244000000000000   6.261363669361490   0.000000000000000
+        101         1         1   0.42000  21.690000000000001   6.261363669361490   0.000000000000000
+        102         1         2  -0.42000  22.413000000000000   5.009090935489192   0.000000000000000
+        103         1         1   0.42000  23.859000000000002   5.009090935489192   0.000000000000000
+        104         1         2  -0.42000  24.582000000000001   6.261363669361490   0.000000000000000
+        105         1         1   0.42000  26.027999999999999   6.261363669361490   0.000000000000000
+        106         1         2  -0.42000  26.750999999999998   5.009090935489192   0.000000000000000
+        107         1         1   0.42000  28.196999999999999   5.009090935489192   0.000000000000000
+        108         1         2  -0.42000  28.919999999999998   6.261363669361490   0.000000000000000
+        109         1         1   0.42000  30.366000000000000   6.261363669361490   0.000000000000000
+        110         1         2  -0.42000  31.088999999999999   5.009090935489192   0.000000000000000
+        111         1         1   0.42000  32.534999999999997   5.009090935489192   0.000000000000000
+        112         1         2  -0.42000  33.258000000000003   6.261363669361490   0.000000000000000
+        113         1         1   0.42000  34.704000000000001   6.261363669361490   0.000000000000000
+        114         1         2  -0.42000  35.427000000000000   5.009090935489192   0.000000000000000
+        115         1         1   0.42000  36.872999999999998   5.009090935489192   0.000000000000000
+        116         1         2  -0.42000  37.596000000000004   6.261363669361490   0.000000000000000
+        117         1         1   0.42000  39.042000000000002   6.261363669361490   0.000000000000000
+        118         1         2  -0.42000  39.765000000000001   5.009090935489192   0.000000000000000
+        119         1         1   0.42000  41.210999999999999   5.009090935489192   0.000000000000000
+        120         1         2  -0.42000  41.934000000000005   6.261363669361490   0.000000000000000
+        121         1         1   0.42000   0.000000000000000   8.765909137106087   0.000000000000000
+        122         1         2  -0.42000   0.723000000000000   7.513636403233789   0.000000000000000
+        123         1         1   0.42000   2.169000000000000   7.513636403233789   0.000000000000000
+        124         1         2  -0.42000   2.892000000000000   8.765909137106087   0.000000000000000
+        125         1         1   0.42000   4.338000000000000   8.765909137106087   0.000000000000000
+        126         1         2  -0.42000   5.061000000000000   7.513636403233789   0.000000000000000
+        127         1         1   0.42000   6.507000000000000   7.513636403233789   0.000000000000000
+        128         1         2  -0.42000   7.230000000000000   8.765909137106087   0.000000000000000
+        129         1         1   0.42000   8.676000000000000   8.765909137106087   0.000000000000000
+        130         1         2  -0.42000   9.399000000000001   7.513636403233789   0.000000000000000
+        131         1         1   0.42000  10.845000000000001   7.513636403233789   0.000000000000000
+        132         1         2  -0.42000  11.568000000000000   8.765909137106087   0.000000000000000
+        133         1         1   0.42000  13.013999999999999   8.765909137106087   0.000000000000000
+        134         1         2  -0.42000  13.737000000000000   7.513636403233789   0.000000000000000
+        135         1         1   0.42000  15.183000000000000   7.513636403233789   0.000000000000000
+        136         1         2  -0.42000  15.905999999999999   8.765909137106087   0.000000000000000
+        137         1         1   0.42000  17.352000000000000   8.765909137106087   0.000000000000000
+        138         1         2  -0.42000  18.074999999999999   7.513636403233789   0.000000000000000
+        139         1         1   0.42000  19.521000000000001   7.513636403233789   0.000000000000000
+        140         1         2  -0.42000  20.244000000000000   8.765909137106087   0.000000000000000
+        141         1         1   0.42000  21.690000000000001   8.765909137106087   0.000000000000000
+        142         1         2  -0.42000  22.413000000000000   7.513636403233789   0.000000000000000
+        143         1         1   0.42000  23.859000000000002   7.513636403233789   0.000000000000000
+        144         1         2  -0.42000  24.582000000000001   8.765909137106087   0.000000000000000
+        145         1         1   0.42000  26.027999999999999   8.765909137106087   0.000000000000000
+        146         1         2  -0.42000  26.750999999999998   7.513636403233789   0.000000000000000
+        147         1         1   0.42000  28.196999999999999   7.513636403233789   0.000000000000000
+        148         1         2  -0.42000  28.919999999999998   8.765909137106087   0.000000000000000
+        149         1         1   0.42000  30.366000000000000   8.765909137106087   0.000000000000000
+        150         1         2  -0.42000  31.088999999999999   7.513636403233789   0.000000000000000
+        151         1         1   0.42000  32.534999999999997   7.513636403233789   0.000000000000000
+        152         1         2  -0.42000  33.258000000000003   8.765909137106087   0.000000000000000
+        153         1         1   0.42000  34.704000000000001   8.765909137106087   0.000000000000000
+        154         1         2  -0.42000  35.427000000000000   7.513636403233789   0.000000000000000
+        155         1         1   0.42000  36.872999999999998   7.513636403233789   0.000000000000000
+        156         1         2  -0.42000  37.596000000000004   8.765909137106087   0.000000000000000
+        157         1         1   0.42000  39.042000000000002   8.765909137106087   0.000000000000000
+        158         1         2  -0.42000  39.765000000000001   7.513636403233789   0.000000000000000
+        159         1         1   0.42000  41.210999999999999   7.513636403233789   0.000000000000000
+        160         1         2  -0.42000  41.934000000000005   8.765909137106087   0.000000000000000
+        161         1         1   0.42000   0.000000000000000  11.270454604850682   0.000000000000000
+        162         1         2  -0.42000   0.723000000000000  10.018181870978385   0.000000000000000
+        163         1         1   0.42000   2.169000000000000  10.018181870978385   0.000000000000000
+        164         1         2  -0.42000   2.892000000000000  11.270454604850682   0.000000000000000
+        165         1         1   0.42000   4.338000000000000  11.270454604850682   0.000000000000000
+        166         1         2  -0.42000   5.061000000000000  10.018181870978385   0.000000000000000
+        167         1         1   0.42000   6.507000000000000  10.018181870978385   0.000000000000000
+        168         1         2  -0.42000   7.230000000000000  11.270454604850682   0.000000000000000
+        169         1         1   0.42000   8.676000000000000  11.270454604850682   0.000000000000000
+        170         1         2  -0.42000   9.399000000000001  10.018181870978385   0.000000000000000
+        171         1         1   0.42000  10.845000000000001  10.018181870978385   0.000000000000000
+        172         1         2  -0.42000  11.568000000000000  11.270454604850682   0.000000000000000
+        173         1         1   0.42000  13.013999999999999  11.270454604850682   0.000000000000000
+        174         1         2  -0.42000  13.737000000000000  10.018181870978385   0.000000000000000
+        175         1         1   0.42000  15.183000000000000  10.018181870978385   0.000000000000000
+        176         1         2  -0.42000  15.905999999999999  11.270454604850682   0.000000000000000
+        177         1         1   0.42000  17.352000000000000  11.270454604850682   0.000000000000000
+        178         1         2  -0.42000  18.074999999999999  10.018181870978385   0.000000000000000
+        179         1         1   0.42000  19.521000000000001  10.018181870978385   0.000000000000000
+        180         1         2  -0.42000  20.244000000000000  11.270454604850682   0.000000000000000
+        181         1         1   0.42000  21.690000000000001  11.270454604850682   0.000000000000000
+        182         1         2  -0.42000  22.413000000000000  10.018181870978385   0.000000000000000
+        183         1         1   0.42000  23.859000000000002  10.018181870978385   0.000000000000000
+        184         1         2  -0.42000  24.582000000000001  11.270454604850682   0.000000000000000
+        185         1         1   0.42000  26.027999999999999  11.270454604850682   0.000000000000000
+        186         1         2  -0.42000  26.750999999999998  10.018181870978385   0.000000000000000
+        187         1         1   0.42000  28.196999999999999  10.018181870978385   0.000000000000000
+        188         1         2  -0.42000  28.919999999999998  11.270454604850682   0.000000000000000
+        189         1         1   0.42000  30.366000000000000  11.270454604850682   0.000000000000000
+        190         1         2  -0.42000  31.088999999999999  10.018181870978385   0.000000000000000
+        191         1         1   0.42000  32.534999999999997  10.018181870978385   0.000000000000000
+        192         1         2  -0.42000  33.258000000000003  11.270454604850682   0.000000000000000
+        193         1         1   0.42000  34.704000000000001  11.270454604850682   0.000000000000000
+        194         1         2  -0.42000  35.427000000000000  10.018181870978385   0.000000000000000
+        195         1         1   0.42000  36.872999999999998  10.018181870978385   0.000000000000000
+        196         1         2  -0.42000  37.596000000000004  11.270454604850682   0.000000000000000
+        197         1         1   0.42000  39.042000000000002  11.270454604850682   0.000000000000000
+        198         1         2  -0.42000  39.765000000000001  10.018181870978385   0.000000000000000
+        199         1         1   0.42000  41.210999999999999  10.018181870978385   0.000000000000000
+        200         1         2  -0.42000  41.934000000000005  11.270454604850682   0.000000000000000
+        201         1         1   0.42000   0.000000000000000  13.775000072595278   0.000000000000000
+        202         1         2  -0.42000   0.723000000000000  12.522727338722980   0.000000000000000
+        203         1         1   0.42000   2.169000000000000  12.522727338722980   0.000000000000000
+        204         1         2  -0.42000   2.892000000000000  13.775000072595278   0.000000000000000
+        205         1         1   0.42000   4.338000000000000  13.775000072595278   0.000000000000000
+        206         1         2  -0.42000   5.061000000000000  12.522727338722980   0.000000000000000
+        207         1         1   0.42000   6.507000000000000  12.522727338722980   0.000000000000000
+        208         1         2  -0.42000   7.230000000000000  13.775000072595278   0.000000000000000
+        209         1         1   0.42000   8.676000000000000  13.775000072595278   0.000000000000000
+        210         1         2  -0.42000   9.399000000000001  12.522727338722980   0.000000000000000
+        211         1         1   0.42000  10.845000000000001  12.522727338722980   0.000000000000000
+        212         1         2  -0.42000  11.568000000000000  13.775000072595278   0.000000000000000
+        213         1         1   0.42000  13.013999999999999  13.775000072595278   0.000000000000000
+        214         1         2  -0.42000  13.737000000000000  12.522727338722980   0.000000000000000
+        215         1         1   0.42000  15.183000000000000  12.522727338722980   0.000000000000000
+        216         1         2  -0.42000  15.905999999999999  13.775000072595278   0.000000000000000
+        217         1         1   0.42000  17.352000000000000  13.775000072595278   0.000000000000000
+        218         1         2  -0.42000  18.074999999999999  12.522727338722980   0.000000000000000
+        219         1         1   0.42000  19.521000000000001  12.522727338722980   0.000000000000000
+        220         1         2  -0.42000  20.244000000000000  13.775000072595278   0.000000000000000
+        221         1         1   0.42000  21.690000000000001  13.775000072595278   0.000000000000000
+        222         1         2  -0.42000  22.413000000000000  12.522727338722980   0.000000000000000
+        223         1         1   0.42000  23.859000000000002  12.522727338722980   0.000000000000000
+        224         1         2  -0.42000  24.582000000000001  13.775000072595278   0.000000000000000
+        225         1         1   0.42000  26.027999999999999  13.775000072595278   0.000000000000000
+        226         1         2  -0.42000  26.750999999999998  12.522727338722980   0.000000000000000
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+       1357         2         4  -0.42000  39.042000000000002  41.325000217785835   3.330000000000000
+       1358         2         3   0.42000  39.765000000000001  40.072727483913539   3.330000000000000
+       1359         2         4  -0.42000  41.210999999999999  40.072727483913539   3.330000000000000
+       1360         2         3   0.42000  41.934000000000005  41.325000217785835   3.330000000000000
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/in.bilayer-hBN b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/in.bilayer-hBN
new file mode 100644
index 0000000000..0e02104d59
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/in.bilayer-hBN
@@ -0,0 +1,57 @@
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use different molecule ids for each layer of hBN
+# so that inter- and intra-layer
+# interactions can be specified separately
+read_data       hBN_AA_prime_stack_2L_noH.data
+mass            1 10.8110   # boron mass (g/mole) | membrane
+mass            2 14.0067   # nitrogen mass (g/mole) | adsorbate
+mass            3 10.8110   # boron mass (g/mole) | membrane
+mass            4 14.0067   # nitrogen mass (g/mole) | adsorbate
+# Separate atom groups
+group 		layer1 molecule 1
+group 		layer2 molecule 2
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay  tersoff  ilp/graphene/hbn 16.0 coul/shield 16.0 1
+####################################################################
+pair_coeff  * * tersoff          BNC.tersoff B N B N  # chemical
+pair_coeff  * * ilp/graphene/hbn BNCH.ILP    B N B N  # long range
+pair_coeff  1 3 coul/shield 0.70
+pair_coeff  1 4 coul/shield 0.69498201415576216335
+pair_coeff  2 3 coul/shield 0.69498201415576216335
+pair_coeff  2 4 coul/shield 0.69
+####################################################################
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+
+#### Simulation settings ####
+timestep  	0.001
+velocity  	all create 300.0 12345 dist gaussian mom yes rot yes
+fix       	thermostat all nve
+
+compute   	0 all pair tersoff
+compute   	1 all pair coul/shield ecoul
+compute   	2 all pair ilp/graphene/hbn
+variable  	Tersoff  equal c_0     # Tersoff energy
+variable  	Ecoul    equal c_1     # Coulomb energy
+variable  	EILP     equal c_2     # total interlayer energy
+variable  	Evdw     equal c_2[1]  # attractive energy
+variable 	Erep     equal c_2[2]  # repulsive  energy
+
+############# Output ###############
+thermo          100
+thermo_style    custom step cpu etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp
+thermo_modify   line one format float %.10f
+thermo_modify   flush yes norm no lost error
+
+###### Run molecular dynamics ######
+run 		1000
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1 b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1
new file mode 100644
index 0000000000..abebb8df27
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1
@@ -0,0 +1,144 @@
+LAMMPS (5 Jun 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
+  using 1 OpenMP thread(s) per MPI task
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use different molecule ids for each layer of hBN
+# so that inter- and intra-layer
+# interactions can be specified separately
+read_data       hBN_AA_prime_stack_2L_noH.data
+  orthogonal box = (0 0 0) to (43.38 42.5773 100)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  1360 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000162885 secs
+  read_data CPU = 0.00152144 secs
+mass            1 10.8110   # boron mass (g/mole) | membrane
+mass            2 14.0067   # nitrogen mass (g/mole) | adsorbate
+mass            3 10.8110   # boron mass (g/mole) | membrane
+mass            4 14.0067   # nitrogen mass (g/mole) | adsorbate
+# Separate atom groups
+group 		layer1 molecule 1
+680 atoms in group layer1
+group 		layer2 molecule 2
+680 atoms in group layer2
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay  tersoff  ilp/graphene/hbn 16.0 coul/shield 16.0 1
+####################################################################
+pair_coeff  * * tersoff          BNC.tersoff B N B N  # chemical
+Reading potential file BNC.tersoff with DATE: 2013-03-21
+pair_coeff  * * ilp/graphene/hbn BNCH.ILP    B N B N  # long range
+pair_coeff  1 3 coul/shield 0.70
+pair_coeff  1 4 coul/shield 0.69498201415576216335
+pair_coeff  2 3 coul/shield 0.69498201415576216335
+pair_coeff  2 4 coul/shield 0.69
+####################################################################
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+
+#### Simulation settings ####
+timestep  	0.001
+velocity  	all create 300.0 12345 dist gaussian mom yes rot yes
+fix       	thermostat all nve
+
+compute   	0 all pair tersoff
+compute   	1 all pair coul/shield ecoul
+compute   	2 all pair ilp/graphene/hbn
+variable  	Tersoff  equal c_0     # Tersoff energy
+variable  	Ecoul    equal c_1     # Coulomb energy
+variable  	EILP     equal c_2     # total interlayer energy
+variable  	Evdw     equal c_2[1]  # attractive energy
+variable 	Erep     equal c_2[2]  # repulsive  energy
+
+############# Output ###############
+thermo          100
+thermo_style    custom step cpu etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp
+thermo_modify   line one format float %.10f
+thermo_modify   flush yes norm no lost error
+
+###### Run molecular dynamics ######
+run 		1000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 5 5 12
+  4 neighbor lists, perpetual/occasional/extra = 4 0 0
+  (1) pair tersoff, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair ilp/graphene/hbn, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (3) pair coul/shield, perpetual, skip from (4)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (4) neighbor class addition, perpetual, half/full from (1)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 39.16 | 39.16 | 39.16 Mbytes
+Step CPU TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp 
+       0 0.0000000000 -10193.1380848266 -10245.8374459431 52.6993611165 -77.5570687695 -10208.7302118650 -36.7764829084 40.7805858612 -77.5570687695 -0.3307511697 300.0000000000 
+     100 6.7965245070 -10192.8138221665 -10215.1933919318 22.3795697653 -80.9976194405 -10177.8775571602 -36.9677356248 44.0298838157 -80.9976194405 -0.3480991468 127.3994748197 
+     200 13.6121753111 -10192.9217984546 -10221.8066529747 28.8848545200 -86.3703194681 -10184.2512197444 -37.1689855905 49.2013338776 -86.3703194681 -0.3864476398 164.4319052911 
+     300 20.4697002331 -10192.8780091121 -10219.0294731325 26.1514640204 -83.0639240055 -10182.3487520151 -36.3041195435 46.7598044620 -83.0639240055 -0.3766015739 148.8716189324 
+     400 27.2477328760 -10192.8915023008 -10218.8337311224 25.9422288216 -78.3942416895 -10181.3978178066 -37.1109676261 41.2832740634 -78.3942416895 -0.3249456897 147.6805122794 
+     500 34.0398510781 -10192.9091924320 -10221.3314056924 28.4222132604 -81.7685306349 -10184.0302799036 -36.9462261394 44.8223044955 -81.7685306349 -0.3548996493 161.7982419039 
+     600 40.8147194131 -10192.8859685989 -10219.3709182378 26.4849496389 -86.2783346104 -10182.6694059460 -36.2951497597 49.9831848507 -86.2783346104 -0.4063625321 150.7700420526 
+     700 47.6096971680 -10192.9015812429 -10220.9496893393 28.0481080963 -82.2887300963 -10183.2081700333 -37.3937397296 44.8949903667 -82.2887300963 -0.3477795764 159.6685851711 
+     800 54.4165411390 -10192.8798040842 -10218.5099898620 25.6301857778 -78.0110194568 -10181.4267315419 -36.7542088970 41.2568105599 -78.0110194568 -0.3290494232 145.9041546318 
+     900 61.2580328170 -10192.8940657565 -10220.5595028458 27.6654370893 -82.4743793723 -10183.8013123118 -36.3811572492 46.0932221231 -82.4743793723 -0.3770332848 157.4901659330 
+    1000 68.0452993071 -10192.8973362869 -10219.0104657947 26.1131295079 -87.1256831340 -10181.2524878789 -37.3618984004 49.7637847337 -87.1256831340 -0.3960795154 148.6533932553 
+Loop time of 68.0453 on 1 procs for 1000 steps with 1360 atoms
+
+Performance: 1.270 ns/day, 18.901 hours/ns, 14.696 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 67.995     | 67.995     | 67.995     |   0.0 | 99.93
+Bond    | 0.00047219 | 0.00047219 | 0.00047219 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.030427   | 0.030427   | 0.030427   |   0.0 |  0.04
+Output  | 0.000568   | 0.000568   | 0.000568   |   0.0 |  0.00
+Modify  | 0.0089312  | 0.0089312  | 0.0089312  |   0.0 |  0.01
+Other   |            | 0.01005    |            |       |  0.01
+
+Nlocal:    1360 ave 1360 max 1360 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    7836 ave 7836 max 7836 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    249560 ave 249560 max 249560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  1.00504e+06 ave 1.00504e+06 max 1.00504e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1005040
+Ave neighs/atom = 739
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:01:08
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4 b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4
new file mode 100644
index 0000000000..8ad5875282
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4
@@ -0,0 +1,144 @@
+LAMMPS (5 Jun 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
+  using 1 OpenMP thread(s) per MPI task
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use different molecule ids for each layer of hBN
+# so that inter- and intra-layer
+# interactions can be specified separately
+read_data       hBN_AA_prime_stack_2L_noH.data
+  orthogonal box = (0 0 0) to (43.38 42.5773 100)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  1360 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.00013403 secs
+  read_data CPU = 0.00236647 secs
+mass            1 10.8110   # boron mass (g/mole) | membrane
+mass            2 14.0067   # nitrogen mass (g/mole) | adsorbate
+mass            3 10.8110   # boron mass (g/mole) | membrane
+mass            4 14.0067   # nitrogen mass (g/mole) | adsorbate
+# Separate atom groups
+group 		layer1 molecule 1
+680 atoms in group layer1
+group 		layer2 molecule 2
+680 atoms in group layer2
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay  tersoff  ilp/graphene/hbn 16.0 coul/shield 16.0 1
+####################################################################
+pair_coeff  * * tersoff          BNC.tersoff B N B N  # chemical
+Reading potential file BNC.tersoff with DATE: 2013-03-21
+pair_coeff  * * ilp/graphene/hbn BNCH.ILP    B N B N  # long range
+pair_coeff  1 3 coul/shield 0.70
+pair_coeff  1 4 coul/shield 0.69498201415576216335
+pair_coeff  2 3 coul/shield 0.69498201415576216335
+pair_coeff  2 4 coul/shield 0.69
+####################################################################
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+
+#### Simulation settings ####
+timestep  	0.001
+velocity  	all create 300.0 12345 dist gaussian mom yes rot yes
+fix       	thermostat all nve
+
+compute   	0 all pair tersoff
+compute   	1 all pair coul/shield ecoul
+compute   	2 all pair ilp/graphene/hbn
+variable  	Tersoff  equal c_0     # Tersoff energy
+variable  	Ecoul    equal c_1     # Coulomb energy
+variable  	EILP     equal c_2     # total interlayer energy
+variable  	Evdw     equal c_2[1]  # attractive energy
+variable 	Erep     equal c_2[2]  # repulsive  energy
+
+############# Output ###############
+thermo          100
+thermo_style    custom step cpu etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp
+thermo_modify   line one format float %.10f
+thermo_modify   flush yes norm no lost error
+
+###### Run molecular dynamics ######
+run 		1000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 5 5 12
+  4 neighbor lists, perpetual/occasional/extra = 4 0 0
+  (1) pair tersoff, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair ilp/graphene/hbn, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (3) pair coul/shield, perpetual, skip from (4)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (4) neighbor class addition, perpetual, half/full from (1)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 20.72 | 20.72 | 20.72 Mbytes
+Step CPU TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp 
+       0 0.0000000000 -10193.1380848270 -10245.8374459435 52.6993611165 -77.5570687695 -10208.7302118654 -36.7764829083 40.7805858612 -77.5570687695 -0.3307511697 300.0000000000 
+     100 2.1550989150 -10192.8138221665 -10215.1933919317 22.3795697653 -80.9976194405 -10177.8775571601 -36.9677356248 44.0298838158 -80.9976194405 -0.3480991468 127.3994748197 
+     200 4.3479236889 -10192.9217984546 -10221.8066529746 28.8848545200 -86.3703194681 -10184.2512197444 -37.1689855904 49.2013338777 -86.3703194681 -0.3864476398 164.4319052911 
+     300 6.5410459590 -10192.8780091121 -10219.0294731324 26.1514640204 -83.0639240055 -10182.3487520151 -36.3041195435 46.7598044620 -83.0639240055 -0.3766015739 148.8716189324 
+     400 8.7036962360 -10192.8915023008 -10218.8337311224 25.9422288216 -78.3942416895 -10181.3978178066 -37.1109676261 41.2832740634 -78.3942416895 -0.3249456897 147.6805122794 
+     500 10.8535934120 -10192.9091924320 -10221.3314056923 28.4222132604 -81.7685306349 -10184.0302799036 -36.9462261394 44.8223044955 -81.7685306349 -0.3548996493 161.7982419039 
+     600 12.9922130840 -10192.8859685988 -10219.3709182377 26.4849496389 -86.2783346104 -10182.6694059459 -36.2951497597 49.9831848507 -86.2783346104 -0.4063625321 150.7700420526 
+     700 15.1486390879 -10192.9015812430 -10220.9496893393 28.0481080963 -82.2887300963 -10183.2081700333 -37.3937397295 44.8949903668 -82.2887300963 -0.3477795764 159.6685851711 
+     800 17.3069961029 -10192.8798040842 -10218.5099898620 25.6301857778 -78.0110194568 -10181.4267315419 -36.7542088969 41.2568105599 -78.0110194568 -0.3290494232 145.9041546318 
+     900 19.4832645269 -10192.8940657564 -10220.5595028457 27.6654370893 -82.4743793723 -10183.8013123118 -36.3811572492 46.0932221231 -82.4743793723 -0.3770332848 157.4901659330 
+    1000 21.6507079899 -10192.8973362868 -10219.0104657947 26.1131295079 -87.1256831340 -10181.2524878789 -37.3618984003 49.7637847337 -87.1256831340 -0.3960795154 148.6533932553 
+Loop time of 21.6507 on 4 procs for 1000 steps with 1360 atoms
+
+Performance: 3.991 ns/day, 6.014 hours/ns, 46.188 timesteps/s
+99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 20.152     | 20.681     | 21.202     |   8.2 | 95.52
+Bond    | 0.00039643 | 0.00043971 | 0.00048381 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.43171    | 0.9526     | 1.482      |  38.2 |  4.40
+Output  | 0.00028839 | 0.00037988 | 0.00064771 |   0.0 |  0.00
+Modify  | 0.0046368  | 0.0047831  | 0.0050183  |   0.2 |  0.02
+Other   |            | 0.01106    |            |       |  0.05
+
+Nlocal:    340 ave 340 max 340 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    4536 ave 4536 max 4536 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    62390 ave 62390 max 62390 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  251260 ave 251260 max 251260 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1005040
+Ave neighs/atom = 739
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:21
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP
new file mode 120000
index 0000000000..b970e23f95
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP
@@ -0,0 +1 @@
+../../../../../potentials/BNCH.ILP
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo
new file mode 120000
index 0000000000..b98001a7fd
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo
@@ -0,0 +1 @@
+../../../../../potentials/CH.rebo
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN
index bad7b17fde..1ae1704dec 100644
--- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN
+++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN
@@ -5,22 +5,23 @@ atom_style      full
 processors      * * 1     # domain decomposition over x and y
 
 # System and atom definition
-# we use 2 atom types so that inter- and intra-layer
+# we use different molecule ids for each layer
+# so that inter- and intra-layer
 # interactions can be specified separately
 read_data       gr_hBN_Cstack_2L_noH.data
 mass            1 10.8110   # boron    mass (g/mole) | membrane
 mass            2 14.0067   # nitrogen mass (g/mole) | membrane
 mass            3 12.0107   # carbon   mass (g/mole) | adsorbate
 # Separate atom groups
-group membrane  type 1 2
-group adsorbate type 3
+group 		hBN molecule 1
+group 		gr  molecule 2
 
 ######################## Potential defition ########################
 pair_style  hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
 ####################################################################
-pair_coeff  * * rebo               CH.airebo     NULL NULL C    # chemical
-pair_coeff  * * tersoff            BNC.tersoff   B    N    NULL # chemical
-pair_coeff  * * ilp/graphene/hbn   BNCH-old.ILP  B    N    C    # long range
+pair_coeff  * * rebo               CH.rebo     NULL NULL C    # chemical
+pair_coeff  * * tersoff            BNC.tersoff B    N    NULL # chemical
+pair_coeff  * * ilp/graphene/hbn   BNCH.ILP    B    N    C    # long range
 pair_coeff  1 1 coul/shield 0.70
 pair_coeff  1 2 coul/shield 0.69498201415576216335
 pair_coeff  2 2 coul/shield 0.69
@@ -31,41 +32,26 @@ neigh_modify    every 1
 neigh_modify    delay 0
 neigh_modify    check yes
 
-# calculate the COM
-variable        adsxcom equal xcm(adsorbate,x)
-variable        adsycom equal xcm(adsorbate,y)
-variable        adszcom equal xcm(adsorbate,z)
-variable        adsvxcom equal vcm(adsorbate,x)
-variable        adsvycom equal vcm(adsorbate,y)
-variable        adsvzcom equal vcm(adsorbate,z)
-
 #### Simulation settings ####
-timestep  0.001
-velocity  all create 300.0 12345
-fix       thermostat all nve
+timestep  	0.001
+velocity  	all create 300.0 12345 dist gaussian mom yes rot yes
+fix       	thermostat all nve
 
-compute   0 all pair rebo
-compute   1 all pair tersoff
-compute   2 all pair ilp/graphene/hbn
-compute   3 all pair coul/shield
-variable  REBO     equal  c_0
-variable  Tersoff  equal  c_1
-variable  EILP     equal  c_2
-variable  Ecoul    equal  c_3
+compute   	0 all pair rebo
+compute   	1 all pair tersoff
+compute   	2 all pair ilp/graphene/hbn
+compute   	3 all pair coul/shield
+variable  	REBO     equal  c_0
+variable  	Tersoff  equal  c_1
+variable  	EILP     equal  c_2     # total interlayer energy
+variable  	Evdw     equal  c_2[1]  # attractive energy
+variable 	Erep     equal  c_2[2]  # repulsive  energy
+variable  	Ecoul    equal  c_3
 
-# Calculate the pair potential between the substrate and slider
-compute         sldsub adsorbate group/group membrane
-variable        Evdw equal c_sldsub
-
-############################
-
-# Output
+############# Output ##############
 thermo          100
-thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp 
 thermo_modify   line one format float %.10f
 
-#dump            1 all custom 1000 traj.lammpstrj id mol type xu yu zu
-#dump_modify     1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
-
 ###### Run molecular dynamics ######
-run 1000
+run 		1000
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.1 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.1
new file mode 100644
index 0000000000..65e32502f0
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.1
@@ -0,0 +1,155 @@
+LAMMPS (5 Jun 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
+  using 1 OpenMP thread(s) per MPI task
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use different molecule ids for each layer
+# so that inter- and intra-layer
+# interactions can be specified separately
+read_data       gr_hBN_Cstack_2L_noH.data
+  orthogonal box = (0 0 0) to (44.583 42.9 100)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  1440 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000152684 secs
+  read_data CPU = 0.00139584 secs
+mass            1 10.8110   # boron    mass (g/mole) | membrane
+mass            2 14.0067   # nitrogen mass (g/mole) | membrane
+mass            3 12.0107   # carbon   mass (g/mole) | adsorbate
+# Separate atom groups
+group 		hBN molecule 1
+720 atoms in group hBN
+group 		gr  molecule 2
+720 atoms in group gr
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
+####################################################################
+pair_coeff  * * rebo               CH.rebo     NULL NULL C    # chemical
+Reading potential file CH.rebo with DATE: 2018-7-3
+pair_coeff  * * tersoff            BNC.tersoff B    N    NULL # chemical
+Reading potential file BNC.tersoff with DATE: 2013-03-21
+pair_coeff  * * ilp/graphene/hbn   BNCH.ILP    B    N    C    # long range
+pair_coeff  1 1 coul/shield 0.70
+pair_coeff  1 2 coul/shield 0.69498201415576216335
+pair_coeff  2 2 coul/shield 0.69
+####################################################################
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+
+#### Simulation settings ####
+timestep  	0.001
+velocity  	all create 300.0 12345 dist gaussian mom yes rot yes
+fix       	thermostat all nve
+
+compute   	0 all pair rebo
+compute   	1 all pair tersoff
+compute   	2 all pair ilp/graphene/hbn
+compute   	3 all pair coul/shield
+variable  	REBO     equal  c_0
+variable  	Tersoff  equal  c_1
+variable  	EILP     equal  c_2     # total interlayer energy
+variable  	Evdw     equal  c_2[1]  # attractive energy
+variable 	Erep     equal  c_2[2]  # repulsive  energy
+variable  	Ecoul    equal  c_3
+
+############# Output ##############
+thermo          100
+thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp
+thermo_modify   line one format float %.10f
+
+###### Run molecular dynamics ######
+run 		1000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 5 5 12
+  6 neighbor lists, perpetual/occasional/extra = 6 0 0
+  (1) pair rebo, perpetual, skip from (3)
+      attributes: full, newton on, ghost
+      pair build: skip/ghost
+      stencil: none
+      bin: none
+  (2) pair tersoff, perpetual, skip from (5)
+      attributes: full, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) pair ilp/graphene/hbn, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (4) pair coul/shield, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton/skip
+      stencil: none
+      bin: none
+  (5) neighbor class addition, perpetual, copy from (3)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (6) neighbor class addition, perpetual, half/full from (5)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 25.93 | 25.93 | 25.93 Mbytes
+Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul Temp 
+       0 -10707.2836653377 -10763.0852699342 55.8016045965 -75.2477261362 -5401.7347845703 -5322.2780768034 -39.0724085605 36.1753175757 -75.2477261362 0.0000000000 300.0000000000 
+     100 -10707.0738132278 -10737.1273434298 30.0535302020 -73.2173218622 -5389.9568321958 -5309.2004092412 -37.9701019928 35.2472198694 -73.2173218622 0.0000000000 161.5734731251 
+     200 -10707.0160305531 -10734.9317906949 27.9157601418 -71.6030968581 -5389.1293717071 -5307.7455440517 -38.0568749361 33.5462219220 -71.6030968581 0.0000000000 150.0804162013 
+     300 -10707.0133459577 -10734.9870508108 27.9737048532 -75.0821335395 -5388.9196081501 -5308.1164952096 -37.9509474511 37.1311860884 -75.0821335395 0.0000000000 150.3919379493 
+     400 -10707.0118845924 -10735.4980560195 28.4861714271 -76.3398711857 -5389.1656629670 -5308.1529507210 -38.1794423315 38.1604288542 -76.3398711857 0.0000000000 153.1470553564 
+     500 -10707.0073064907 -10734.6814074933 27.6741010026 -73.3123544614 -5388.7261058688 -5307.7383573628 -38.2169442617 35.0954101998 -73.3123544614 0.0000000000 148.7812108775 
+     600 -10707.0179599067 -10735.8330915547 28.8151316481 -71.9277634955 -5389.0797599186 -5308.5959984739 -38.1573331622 33.7704303333 -71.9277634955 0.0000000000 154.9156078382 
+     700 -10707.0202991119 -10735.6556762202 28.6353771083 -74.6793707186 -5389.2970704981 -5308.1866033124 -38.1720024097 36.5073683089 -74.6793707186 0.0000000000 153.9492133711 
+     800 -10707.0042706783 -10734.3516957279 27.3474250495 -76.3712879764 -5388.5923210533 -5307.7206382682 -38.0387364064 38.3325515700 -76.3712879764 0.0000000000 147.0249390530 
+     900 -10707.0144790011 -10735.8318835748 28.8174045738 -73.6993318112 -5388.9674133804 -5308.7963924816 -38.0680777128 35.6312540984 -73.6993318112 0.0000000000 154.9278275177 
+    1000 -10706.9953891527 -10733.5615396283 26.5661504756 -71.4398677888 -5388.0186485439 -5307.4414386685 -38.1014524159 33.3384153730 -71.4398677888 0.0000000000 142.8246589021 
+Loop time of 55.1175 on 1 procs for 1000 steps with 1440 atoms
+
+Performance: 1.568 ns/day, 15.310 hours/ns, 18.143 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 55.062     | 55.062     | 55.062     |   0.0 | 99.90
+Bond    | 0.00046717 | 0.00046717 | 0.00046717 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.034313   | 0.034313   | 0.034313   |   0.0 |  0.06
+Output  | 0.00034028 | 0.00034028 | 0.00034028 |   0.0 |  0.00
+Modify  | 0.010012   | 0.010012   | 0.010012   |   0.0 |  0.02
+Other   |            | 0.01061    |            |       |  0.02
+
+Nlocal:    1440 ave 1440 max 1440 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    8180 ave 8180 max 8180 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    140400 ave 140400 max 140400 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  280800 ave 280800 max 280800 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 280800
+Ave neighs/atom = 195
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:55
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.4 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.4
new file mode 100644
index 0000000000..9ea23fb6e3
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.4
@@ -0,0 +1,155 @@
+LAMMPS (5 Jun 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
+  using 1 OpenMP thread(s) per MPI task
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use different molecule ids for each layer
+# so that inter- and intra-layer
+# interactions can be specified separately
+read_data       gr_hBN_Cstack_2L_noH.data
+  orthogonal box = (0 0 0) to (44.583 42.9 100)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  1440 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000148868 secs
+  read_data CPU = 0.00332732 secs
+mass            1 10.8110   # boron    mass (g/mole) | membrane
+mass            2 14.0067   # nitrogen mass (g/mole) | membrane
+mass            3 12.0107   # carbon   mass (g/mole) | adsorbate
+# Separate atom groups
+group 		hBN molecule 1
+720 atoms in group hBN
+group 		gr  molecule 2
+720 atoms in group gr
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
+####################################################################
+pair_coeff  * * rebo               CH.rebo     NULL NULL C    # chemical
+Reading potential file CH.rebo with DATE: 2018-7-3
+pair_coeff  * * tersoff            BNC.tersoff B    N    NULL # chemical
+Reading potential file BNC.tersoff with DATE: 2013-03-21
+pair_coeff  * * ilp/graphene/hbn   BNCH.ILP    B    N    C    # long range
+pair_coeff  1 1 coul/shield 0.70
+pair_coeff  1 2 coul/shield 0.69498201415576216335
+pair_coeff  2 2 coul/shield 0.69
+####################################################################
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+
+#### Simulation settings ####
+timestep  	0.001
+velocity  	all create 300.0 12345 dist gaussian mom yes rot yes
+fix       	thermostat all nve
+
+compute   	0 all pair rebo
+compute   	1 all pair tersoff
+compute   	2 all pair ilp/graphene/hbn
+compute   	3 all pair coul/shield
+variable  	REBO     equal  c_0
+variable  	Tersoff  equal  c_1
+variable  	EILP     equal  c_2     # total interlayer energy
+variable  	Evdw     equal  c_2[1]  # attractive energy
+variable 	Erep     equal  c_2[2]  # repulsive  energy
+variable  	Ecoul    equal  c_3
+
+############# Output ##############
+thermo          100
+thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp
+thermo_modify   line one format float %.10f
+
+###### Run molecular dynamics ######
+run 		1000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 5 5 12
+  6 neighbor lists, perpetual/occasional/extra = 6 0 0
+  (1) pair rebo, perpetual, skip from (3)
+      attributes: full, newton on, ghost
+      pair build: skip/ghost
+      stencil: none
+      bin: none
+  (2) pair tersoff, perpetual, skip from (5)
+      attributes: full, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) pair ilp/graphene/hbn, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (4) pair coul/shield, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton/skip
+      stencil: none
+      bin: none
+  (5) neighbor class addition, perpetual, copy from (3)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (6) neighbor class addition, perpetual, half/full from (5)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes
+Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul Temp 
+       0 -10707.2836653376 -10763.0852699341 55.8016045965 -75.2477261361 -5401.7347845703 -5322.2780768034 -39.0724085604 36.1753175757 -75.2477261361 0.0000000000 300.0000000000 
+     100 -10707.0738132277 -10737.1273434298 30.0535302020 -73.2173218622 -5389.9568321958 -5309.2004092412 -37.9701019928 35.2472198694 -73.2173218622 0.0000000000 161.5734731251 
+     200 -10707.0160305531 -10734.9317906949 27.9157601418 -71.6030968581 -5389.1293717071 -5307.7455440517 -38.0568749361 33.5462219220 -71.6030968581 0.0000000000 150.0804162013 
+     300 -10707.0133459576 -10734.9870508108 27.9737048532 -75.0821335395 -5388.9196081501 -5308.1164952096 -37.9509474511 37.1311860885 -75.0821335395 0.0000000000 150.3919379493 
+     400 -10707.0118845923 -10735.4980560194 28.4861714271 -76.3398711857 -5389.1656629669 -5308.1529507210 -38.1794423315 38.1604288542 -76.3398711857 0.0000000000 153.1470553564 
+     500 -10707.0073064907 -10734.6814074932 27.6741010026 -73.3123544614 -5388.7261058688 -5307.7383573628 -38.2169442616 35.0954101998 -73.3123544614 0.0000000000 148.7812108775 
+     600 -10707.0179599066 -10735.8330915547 28.8151316481 -71.9277634955 -5389.0797599186 -5308.5959984739 -38.1573331622 33.7704303333 -71.9277634955 0.0000000000 154.9156078382 
+     700 -10707.0202991119 -10735.6556762202 28.6353771083 -74.6793707186 -5389.2970704981 -5308.1866033124 -38.1720024097 36.5073683089 -74.6793707186 0.0000000000 153.9492133711 
+     800 -10707.0042706783 -10734.3516957278 27.3474250495 -76.3712879764 -5388.5923210533 -5307.7206382682 -38.0387364063 38.3325515701 -76.3712879764 0.0000000000 147.0249390530 
+     900 -10707.0144790010 -10735.8318835748 28.8174045738 -73.6993318112 -5388.9674133804 -5308.7963924816 -38.0680777128 35.6312540984 -73.6993318112 0.0000000000 154.9278275177 
+    1000 -10706.9953891527 -10733.5615396283 26.5661504756 -71.4398677888 -5388.0186485439 -5307.4414386685 -38.1014524158 33.3384153730 -71.4398677888 0.0000000000 142.8246589021 
+Loop time of 15.7325 on 4 procs for 1000 steps with 1440 atoms
+
+Performance: 5.492 ns/day, 4.370 hours/ns, 63.563 timesteps/s
+99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 13.905     | 14.645     | 15.391     |  14.5 | 93.08
+Bond    | 0.00029796 | 0.00040495 | 0.00046212 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.3261     | 1.0722     | 1.8116     |  53.4 |  6.82
+Output  | 0.00028242 | 0.00030932 | 0.00037515 |   0.0 |  0.00
+Modify  | 0.0046079  | 0.0047365  | 0.0048651  |   0.2 |  0.03
+Other   |            | 0.01031    |            |       |  0.07
+
+Nlocal:    360 ave 380 max 340 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:    4716 ave 4736 max 4696 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    35100 ave 37050 max 33150 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+FullNghs:  70200 ave 74100 max 66300 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 280800
+Ave neighs/atom = 195
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:15
diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
index b94db6a871..a050f1f613 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
@@ -20,11 +20,12 @@
    [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)]
 ------------------------------------------------------------------------- */
 
-#include "pair_ilp_graphene_hbn.h"
 #include <mpi.h>
 #include <cmath>
+#include <cstdio>
 #include <cstdlib>
 #include <cstring>
+#include "pair_ilp_graphene_hbn.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
@@ -48,6 +49,9 @@ PairILPGrapheneHBN::PairILPGrapheneHBN(LAMMPS *lmp) : Pair(lmp)
   restartinfo = 0;
   one_coeff = 1;
 
+  nextra = 2;
+  pvector = new double[nextra];
+
   // initialize element to parameter maps
   nelements = 0;
   elements = NULL;
@@ -70,9 +74,7 @@ PairILPGrapheneHBN::PairILPGrapheneHBN(LAMMPS *lmp) : Pair(lmp)
 
   // always compute energy offset
   offset_flag = 1;
-
-  // set comm size needed by this pair style
-  comm_forward = 39;
+  // turn on the taper function
   tap_flag = 1;
 }
 
@@ -83,6 +85,7 @@ PairILPGrapheneHBN::~PairILPGrapheneHBN()
   memory->destroy(ILP_numneigh);
   memory->sfree(ILP_firstneigh);
   delete [] ipage;
+  delete [] pvector;
   memory->destroy(normal);
   memory->destroy(dnormal);
   memory->destroy(dnormdri);
@@ -103,649 +106,6 @@ PairILPGrapheneHBN::~PairILPGrapheneHBN()
   if (allocated) delete [] map;
 }
 
-/* ---------------------------------------------------------------------- */
-
-void PairILPGrapheneHBN::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll;
-  tagint itag,jtag;
-  double prodnorm1,prodnorm2,fkcx,fkcy,fkcz;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2;
-  double rsq,r,Rcut,rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vilp;
-  double frho1,frho2,TSvdw,TSvdw2inv,Erep,fsum,rdsq1,rdsq2;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-  int *ILP_neighs_i,*ILP_neighs_j;
-
-  evdwl = 0.0;
-  ev_init(eflag,vflag);
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  tagint *tag = atom->tag;
-  int nlocal = atom->nlocal;
-  int newton_pair = force->newton_pair;
-  double dprodnorm1[3] = {0.0, 0.0, 0.0};
-  double dprodnorm2[3] = {0.0, 0.0, 0.0};
-  double fp1[3] = {0.0, 0.0, 0.0};
-  double fp2[3] = {0.0, 0.0, 0.0};
-  double fprod1[3] = {0.0, 0.0, 0.0};
-  double fprod2[3] = {0.0, 0.0, 0.0};
-  double fk[3] = {0.0, 0.0, 0.0};
-  double fl[3] = {0.0, 0.0, 0.0};
-  double delkj[3] = {0.0, 0.0, 0.0};
-  double delli[3] = {0.0, 0.0, 0.0};
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-  // Build full neighbor list
-  ILP_neigh();
-  // Calculate the normals
-  calc_normal();
-
-  // communicate the normal vector and its derivatives
-  comm->forward_comm_pair(this);
-
-  // loop over neighbors of my atoms
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    itag = tag[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-      jtype = type[j];
-      jtag = tag[j];
-
-      // two-body interactions from full neighbor list, skip half of them
-      if (itag > jtag) {
-        if ((itag+jtag) % 2 == 0) continue;
-      } else if (itag < jtag) {
-        if ((itag+jtag) % 2 == 1) continue;
-      } else {
-        if (x[j][2] < ztmp) continue;
-        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
-        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
-      }
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      // only include the interation between different layers
-      if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) {
-
-        int iparam_ij = elem2param[map[itype]][map[jtype]];
-        Param& p = params[iparam_ij];
-
-        r = sqrt(rsq);
-        r2inv = 1.0/rsq;
-        r6inv = r2inv*r2inv*r2inv;
-        r8inv = r6inv*r2inv;
-        // turn on/off taper function
-        if (tap_flag) {
-          Rcut = sqrt(cutsq[itype][jtype]);
-          Tap = calc_Tap(r,Rcut);
-          dTap = calc_dTap(r,Rcut);
-        } else {Tap = 1.0; dTap = 0.0;}
-
-        // Calculate the transverse distance
-        // note that rho_ij does not equal to rho_ji except when normals are all along z
-        prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz;
-        prodnorm2 = normal[j][0]*delx + normal[j][1]*dely + normal[j][2]*delz;
-        rhosq1 = rsq - prodnorm1*prodnorm1;  // rho_ij
-        rhosq2 = rsq - prodnorm2*prodnorm2;  // rho_ji
-        rdsq1 = rhosq1*p.delta2inv; // (rho_ij/delta)^2
-        rdsq2 = rhosq2*p.delta2inv; // (rho_ji/delta)^2
-
-        // store exponents
-        exp0 = exp(-p.lambda*(r-p.z0));
-        exp1 = exp(-rdsq1);
-        exp2 = exp(-rdsq2);
-
-        TSvdw = 1.0 + exp(-p.d*(r/p.seff - 1.0));
-        TSvdw2inv = 1.0/pow(TSvdw,2.0);
-        frho1 = exp1*p.C;
-        frho2 = exp2*p.C;
-        Erep = p.epsilon + frho1 + frho2;
-        Vilp = -p.C6*r6inv/TSvdw + exp0*Erep;
-
-        // derivatives
-        fpair = -6.0*p.C6*r8inv/TSvdw + p.d/p.seff*p.C6*(TSvdw-1.0)*TSvdw2inv*r8inv*r + p.lambda*exp0/r*Erep;
-        fpair1 = 2.0*exp0*frho1*p.delta2inv;
-        fpair2 = 2.0*exp0*frho2*p.delta2inv;
-        fsum = fpair + fpair1 + fpair2;
-        // derivatives of the product of rij and ni, the result is a vector
-        dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz;
-        dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz;
-        dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz;
-        // derivatives of the product of rji and nj, the result is a vector
-        dprodnorm2[0] = dnormdri[0][0][j]*delx + dnormdri[1][0][j]*dely + dnormdri[2][0][j]*delz;
-        dprodnorm2[1] = dnormdri[0][1][j]*delx + dnormdri[1][1][j]*dely + dnormdri[2][1][j]*delz;
-        dprodnorm2[2] = dnormdri[0][2][j]*delx + dnormdri[1][2][j]*dely + dnormdri[2][2][j]*delz;
-        fp1[0] = prodnorm1*normal[i][0]*fpair1;
-        fp1[1] = prodnorm1*normal[i][1]*fpair1;
-        fp1[2] = prodnorm1*normal[i][2]*fpair1;
-        fp2[0] = prodnorm2*normal[j][0]*fpair2;
-        fp2[1] = prodnorm2*normal[j][1]*fpair2;
-        fp2[2] = prodnorm2*normal[j][2]*fpair2;
-        fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1;
-        fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1;
-        fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1;
-        fprod2[0] = prodnorm2*dprodnorm2[0]*fpair2;
-        fprod2[1] = prodnorm2*dprodnorm2[1]*fpair2;
-        fprod2[2] = prodnorm2*dprodnorm2[2]*fpair2;
-        fkcx = (delx*fsum - fp1[0] - fp2[0])*Tap - Vilp*dTap*delx/r;
-        fkcy = (dely*fsum - fp1[1] - fp2[1])*Tap - Vilp*dTap*dely/r;
-        fkcz = (delz*fsum - fp1[2] - fp2[2])*Tap - Vilp*dTap*delz/r;
-
-        f[i][0] += fkcx - fprod1[0]*Tap;
-        f[i][1] += fkcy - fprod1[1]*Tap;
-        f[i][2] += fkcz - fprod1[2]*Tap;
-        f[j][0] -= fkcx + fprod2[0]*Tap;
-        f[j][1] -= fkcy + fprod2[1]*Tap;
-        f[j][2] -= fkcz + fprod2[2]*Tap;
-
-        // calculate the forces acted on the neighbors of atom i from atom j
-        ILP_neighs_i = ILP_firstneigh[i];
-        for (kk = 0; kk < ILP_numneigh[i]; kk++) {
-          k = ILP_neighs_i[kk];
-          if (k == i) continue;
-          // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i
-          dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz;
-          dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz;
-          dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz;
-          fk[0] = (-prodnorm1*dprodnorm1[0]*fpair1)*Tap;
-          fk[1] = (-prodnorm1*dprodnorm1[1]*fpair1)*Tap;
-          fk[2] = (-prodnorm1*dprodnorm1[2]*fpair1)*Tap;
-          f[k][0] += fk[0];
-          f[k][1] += fk[1];
-          f[k][2] += fk[2];
-          delkj[0] = x[k][0] - x[j][0];
-          delkj[1] = x[k][1] - x[j][1];
-          delkj[2] = x[k][2] - x[j][2];
-          if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delkj[0],delkj[1],delkj[2]);
-        }
-
-        // calculate the forces acted on the neighbors of atom j from atom i
-        ILP_neighs_j = ILP_firstneigh[j];
-        for (ll = 0; ll < ILP_numneigh[j]; ll++) {
-          l = ILP_neighs_j[ll];
-          if (l == j) continue;
-          // derivatives of the product of rji and nj respect to rl, l=0,1,2, where atom l is the neighbors of atom j
-          dprodnorm2[0] = dnormal[0][0][ll][j]*delx + dnormal[1][0][ll][j]*dely + dnormal[2][0][ll][j]*delz;
-          dprodnorm2[1] = dnormal[0][1][ll][j]*delx + dnormal[1][1][ll][j]*dely + dnormal[2][1][ll][j]*delz;
-          dprodnorm2[2] = dnormal[0][2][ll][j]*delx + dnormal[1][2][ll][j]*dely + dnormal[2][2][ll][j]*delz;
-          fl[0] = (-prodnorm2*dprodnorm2[0]*fpair2)*Tap;
-          fl[1] = (-prodnorm2*dprodnorm2[1]*fpair2)*Tap;
-          fl[2] = (-prodnorm2*dprodnorm2[2]*fpair2)*Tap;
-          f[l][0] += fl[0];
-          f[l][1] += fl[1];
-          f[l][2] += fl[2];
-          delli[0] = x[l][0] - x[i][0];
-          delli[1] = x[l][1] - x[i][1];
-          delli[2] = x[l][2] - x[i][2];
-          if (evflag) ev_tally_xyz(l,i,nlocal,newton_pair,0.0,0.0,fl[0],fl[1],fl[2],delli[0],delli[1],delli[2]);
-        }
-
-        if (eflag) {
-          if (tap_flag) evdwl = Tap*Vilp;
-          else  evdwl = Vilp - offset[itype][jtype];
-        }
-
-        if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0.0,fkcx,fkcy,fkcz,delx,dely,delz);
-      }
-    }
-  }
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ----------------------------------------------------------------------
-   Calculate the normals for each atom
-------------------------------------------------------------------------- */
-void PairILPGrapheneHBN::calc_normal()
-{
-  int i,j,ii,jj,inum,jnum;
-  int cont,id,ip,m;
-  double nn,xtp,ytp,ztp,delx,dely,delz,nn2;
-  int *ilist,*jlist;
-  double pv12[3],pv31[3],pv23[3],n1[3],dni[3],dnn[3][3],vet[3][3],dpvdri[3][3];
-  double dn1[3][3][3],dpv12[3][3][3],dpv23[3][3][3],dpv31[3][3][3];
-
-  double **x = atom->x;
-
-  // grow normal array if necessary
-
-  if (atom->nmax > nmax) {
-    memory->destroy(normal);
-    memory->destroy(dnormal);
-    memory->destroy(dnormdri);
-    nmax = atom->nmax;
-    memory->create(normal,nmax,3,"ILPGrapheneHBN:normal");
-    memory->create(dnormdri,3,3,nmax,"ILPGrapheneHBN:dnormdri");
-    memory->create(dnormal,3,3,3,nmax,"ILPGrapheneHBN:dnormal");
-  }
-
-  inum = list->inum;
-  ilist = list->ilist;
-  //Calculate normals
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtp = x[i][0];
-    ytp = x[i][1];
-    ztp = x[i][2];
-
-    //   Initialize the arrays
-    for (id = 0; id < 3; id++){
-      pv12[id] = 0.0;
-      pv31[id] = 0.0;
-      pv23[id] = 0.0;
-      n1[id] = 0.0;
-      dni[id] = 0.0;
-      normal[i][id] = 0.0;
-      for (ip = 0; ip < 3; ip++){
-        vet[ip][id] = 0.0;
-        dnn[ip][id] = 0.0;
-        dpvdri[ip][id] = 0.0;
-        dnormdri[ip][id][i] = 0.0;
-        for (m = 0; m < 3; m++){
-          dpv12[ip][id][m] = 0.0;
-          dpv31[ip][id][m] = 0.0;
-          dpv23[ip][id][m] = 0.0;
-          dn1[ip][id][m] = 0.0;
-          dnormal[ip][id][m][i] = 0.0;
-        }
-      }
-    }
-
-    cont = 0;
-    jlist = ILP_firstneigh[i];
-    jnum = ILP_numneigh[i];
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-
-      delx = x[j][0] - xtp;
-      dely = x[j][1] - ytp;
-      delz = x[j][2] - ztp;
-      vet[cont][0] = delx;
-      vet[cont][1] = dely;
-      vet[cont][2] = delz;
-      cont++;
-    }
-
-    if (cont <= 1) {
-      normal[i][0] = 0.0;
-      normal[i][1] = 0.0;
-      normal[i][2] = 1.0;
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dnormdri[id][ip][i] = 0.0;
-          for (m = 0; m < 3; m++){
-            dnormal[id][ip][m][i] = 0.0;
-          }
-        }
-      }
-    }
-    else if (cont == 2) {
-      pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
-      pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
-      pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
-      // derivatives of pv12[0] to ri
-      dpvdri[0][0] = 0.0;
-      dpvdri[0][1] = vet[0][2]-vet[1][2];
-      dpvdri[0][2] = vet[1][1]-vet[0][1];
-      // derivatives of pv12[1] to ri
-      dpvdri[1][0] = vet[1][2]-vet[0][2];
-      dpvdri[1][1] = 0.0;
-      dpvdri[1][2] = vet[0][0]-vet[1][0];
-      // derivatives of pv12[2] to ri
-      dpvdri[2][0] = vet[0][1]-vet[1][1];
-      dpvdri[2][1] = vet[1][0]-vet[0][0];
-      dpvdri[2][2] = 0.0;
-
-      dpv12[0][0][0] =  0.0;
-      dpv12[0][1][0] =  vet[1][2];
-      dpv12[0][2][0] = -vet[1][1];
-      dpv12[1][0][0] = -vet[1][2];
-      dpv12[1][1][0] =  0.0;
-      dpv12[1][2][0] =  vet[1][0];
-      dpv12[2][0][0] =  vet[1][1];
-      dpv12[2][1][0] = -vet[1][0];
-      dpv12[2][2][0] =  0.0;
-
-      // derivatives respect to the second neighbor, atom l
-      dpv12[0][0][1] =  0.0;
-      dpv12[0][1][1] = -vet[0][2];
-      dpv12[0][2][1] =  vet[0][1];
-      dpv12[1][0][1] =  vet[0][2];
-      dpv12[1][1][1] =  0.0;
-      dpv12[1][2][1] = -vet[0][0];
-      dpv12[2][0][1] = -vet[0][1];
-      dpv12[2][1][1] =  vet[0][0];
-      dpv12[2][2][1] =  0.0;
-
-      // derivatives respect to the third neighbor, atom n
-      // derivatives of pv12 to rn is zero
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dpv12[id][ip][2] = 0.0;
-        }
-      }
-
-      n1[0] = pv12[0];
-      n1[1] = pv12[1];
-      n1[2] = pv12[2];
-      // the magnitude of the normal vector
-      nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
-      nn = sqrt(nn2);
-      if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero");
-      // the unit normal vector
-      normal[i][0] = n1[0]/nn;
-      normal[i][1] = n1[1]/nn;
-      normal[i][2] = n1[2]/nn;
-      // derivatives of nn, dnn:3x1 vector
-      dni[0] = (n1[0]*dpvdri[0][0] + n1[1]*dpvdri[1][0] + n1[2]*dpvdri[2][0])/nn;
-      dni[1] = (n1[0]*dpvdri[0][1] + n1[1]*dpvdri[1][1] + n1[2]*dpvdri[2][1])/nn;
-      dni[2] = (n1[0]*dpvdri[0][2] + n1[1]*dpvdri[1][2] + n1[2]*dpvdri[2][2])/nn;
-      // derivatives of unit vector ni respect to ri, the result is 3x3 matrix
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dnormdri[id][ip][i] = dpvdri[id][ip]/nn - n1[id]*dni[ip]/nn2;
-        }
-      }
-      // derivatives of non-normalized normal vector, dn1:3x3x3 array
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          for (m = 0; m < 3; m++){
-            dn1[id][ip][m] = dpv12[id][ip][m];
-          }
-        }
-      }
-      // derivatives of nn, dnn:3x3 vector
-      // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
-      // r[id][m]: the id's component of atom m
-      for (m = 0; m < 3; m++){
-        for (id = 0; id < 3; id++){
-          dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
-        }
-      }
-      // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
-      // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
-      for (m = 0; m < 3; m++){
-        for (id = 0; id < 3; id++){
-          for (ip = 0; ip < 3; ip++){
-            dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
-          }
-        }
-      }
-    }
-//##############################################################################################
-
-    else if(cont == 3) {
-      pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
-      pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
-      pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
-      // derivatives respect to the first neighbor, atom k
-      dpv12[0][0][0] =  0.0;
-      dpv12[0][1][0] =  vet[1][2];
-      dpv12[0][2][0] = -vet[1][1];
-      dpv12[1][0][0] = -vet[1][2];
-      dpv12[1][1][0] =  0.0;
-      dpv12[1][2][0] =  vet[1][0];
-      dpv12[2][0][0] =  vet[1][1];
-      dpv12[2][1][0] = -vet[1][0];
-      dpv12[2][2][0] =  0.0;
-      // derivatives respect to the second neighbor, atom l
-      dpv12[0][0][1] =  0.0;
-      dpv12[0][1][1] = -vet[0][2];
-      dpv12[0][2][1] =  vet[0][1];
-      dpv12[1][0][1] =  vet[0][2];
-      dpv12[1][1][1] =  0.0;
-      dpv12[1][2][1] = -vet[0][0];
-      dpv12[2][0][1] = -vet[0][1];
-      dpv12[2][1][1] =  vet[0][0];
-      dpv12[2][2][1] =  0.0;
-
-      // derivatives respect to the third neighbor, atom n
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dpv12[id][ip][2] = 0.0;
-        }
-      }
-
-      pv31[0] = vet[2][1]*vet[0][2] - vet[0][1]*vet[2][2];
-      pv31[1] = vet[2][2]*vet[0][0] - vet[0][2]*vet[2][0];
-      pv31[2] = vet[2][0]*vet[0][1] - vet[0][0]*vet[2][1];
-      // derivatives respect to the first neighbor, atom k
-      dpv31[0][0][0] =  0.0;
-      dpv31[0][1][0] = -vet[2][2];
-      dpv31[0][2][0] =  vet[2][1];
-      dpv31[1][0][0] =  vet[2][2];
-      dpv31[1][1][0] =  0.0;
-      dpv31[1][2][0] = -vet[2][0];
-      dpv31[2][0][0] = -vet[2][1];
-      dpv31[2][1][0] =  vet[2][0];
-      dpv31[2][2][0] =  0.0;
-      // derivatives respect to the third neighbor, atom n
-      dpv31[0][0][2] =  0.0;
-      dpv31[0][1][2] =  vet[0][2];
-      dpv31[0][2][2] = -vet[0][1];
-      dpv31[1][0][2] = -vet[0][2];
-      dpv31[1][1][2] =  0.0;
-      dpv31[1][2][2] =  vet[0][0];
-      dpv31[2][0][2] =  vet[0][1];
-      dpv31[2][1][2] = -vet[0][0];
-      dpv31[2][2][2] =  0.0;
-      // derivatives respect to the second neighbor, atom l
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dpv31[id][ip][1] = 0.0;
-        }
-      }
-
-      pv23[0] = vet[1][1]*vet[2][2] - vet[2][1]*vet[1][2];
-      pv23[1] = vet[1][2]*vet[2][0] - vet[2][2]*vet[1][0];
-      pv23[2] = vet[1][0]*vet[2][1] - vet[2][0]*vet[1][1];
-      // derivatives respect to the second neighbor, atom k
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dpv23[id][ip][0] = 0.0;
-        }
-      }
-      // derivatives respect to the second neighbor, atom l
-      dpv23[0][0][1] =  0.0;
-      dpv23[0][1][1] =  vet[2][2];
-      dpv23[0][2][1] = -vet[2][1];
-      dpv23[1][0][1] = -vet[2][2];
-      dpv23[1][1][1] =  0.0;
-      dpv23[1][2][1] =  vet[2][0];
-      dpv23[2][0][1] =  vet[2][1];
-      dpv23[2][1][1] = -vet[2][0];
-      dpv23[2][2][1] =  0.0;
-      // derivatives respect to the third neighbor, atom n
-      dpv23[0][0][2] =  0.0;
-      dpv23[0][1][2] = -vet[1][2];
-      dpv23[0][2][2] =  vet[1][1];
-      dpv23[1][0][2] =  vet[1][2];
-      dpv23[1][1][2] =  0.0;
-      dpv23[1][2][2] = -vet[1][0];
-      dpv23[2][0][2] = -vet[1][1];
-      dpv23[2][1][2] =  vet[1][0];
-      dpv23[2][2][2] =  0.0;
-
-//############################################################################################
-      // average the normal vectors by using the 3 neighboring planes
-      n1[0] = (pv12[0] + pv31[0] + pv23[0])/cont;
-      n1[1] = (pv12[1] + pv31[1] + pv23[1])/cont;
-      n1[2] = (pv12[2] + pv31[2] + pv23[2])/cont;
-      // the magnitude of the normal vector
-      nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
-      nn = sqrt(nn2);
-      if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero");
-      // the unit normal vector
-      normal[i][0] = n1[0]/nn;
-      normal[i][1] = n1[1]/nn;
-      normal[i][2] = n1[2]/nn;
-
-      // for the central atoms, dnormdri is always zero
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dnormdri[id][ip][i] = 0.0;
-        }
-      }
-
-      // derivatives of non-normalized normal vector, dn1:3x3x3 array
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          for (m = 0; m < 3; m++){
-            dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m])/cont;
-          }
-        }
-      }
-      // derivatives of nn, dnn:3x3 vector
-      // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
-      // r[id][m]: the id's component of atom m
-      for (m = 0; m < 3; m++){
-        for (id = 0; id < 3; id++){
-          dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
-        }
-      }
-      // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
-      // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
-      for (m = 0; m < 3; m++){
-        for (id = 0; id < 3; id++){
-          for (ip = 0; ip < 3; ip++){
-            dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
-          }
-        }
-      }
-    }
-    else {
-      error->one(FLERR,"There are too many neighbors for calculating normals");
-    }
-
-//##############################################################################################
-  }
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairILPGrapheneHBN::init_style()
-{
-  if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style ilp/graphene/hbn requires newton pair on");
-  if (!atom->molecule_flag)
-    error->all(FLERR,"Pair style ilp/graphene/hbn requires atom attribute molecule");
-
-  // need a full neighbor list, including neighbors of ghosts
-
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->half = 0;
-  neighbor->requests[irequest]->full = 1;
-  neighbor->requests[irequest]->ghost = 1;
-
-  // local ILP neighbor list
-  // create pages if first time or if neighbor pgsize/oneatom has changed
-
-  int create = 0;
-  if (ipage == NULL) create = 1;
-  if (pgsize != neighbor->pgsize) create = 1;
-  if (oneatom != neighbor->oneatom) create = 1;
-
-  if (create) {
-    delete [] ipage;
-    pgsize = neighbor->pgsize;
-    oneatom = neighbor->oneatom;
-
-    int nmypage= comm->nthreads;
-    ipage = new MyPage<int>[nmypage];
-    for (int i = 0; i < nmypage; i++)
-      ipage[i].init(oneatom,pgsize,PGDELTA);
-  }
-}
-
-
-/* ----------------------------------------------------------------------
-   create ILP neighbor list from main neighbor list to calcualte normals
-------------------------------------------------------------------------- */
-
-void PairILPGrapheneHBN::ILP_neigh()
-{
-  int i,j,ii,jj,n,allnum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-  int *neighptr;
-
-  double **x = atom->x;
-  int *type = atom->type;
-
-  if (atom->nmax > maxlocal) {
-    maxlocal = atom->nmax;
-    memory->destroy(ILP_numneigh);
-    memory->sfree(ILP_firstneigh);
-    memory->create(ILP_numneigh,maxlocal,"ILPGrapheneHBN:numneigh");
-    ILP_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),"ILPGrapheneHBN:firstneigh");
-  }
-
-  allnum = list->inum + list->gnum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // store all ILP neighs of owned and ghost atoms
-  // scan full neighbor list of I
-
-  ipage->reset();
-
-  for (ii = 0; ii < allnum; ii++) {
-    i = ilist[ii];
-
-    n = 0;
-    neighptr = ipage->vget();
-
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = map[type[i]];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-      jtype = map[type[j]];
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      if (rsq != 0 && rsq < cutILPsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) {
-        neighptr[n++] = j;
-      }
-    }
-
-    ILP_firstneigh[i] = neighptr;
-    ILP_numneigh[i] = n;
-    if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration");
-    ipage->vgot(n);
-    if (ipage->status())
-      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-  }
-}
-
-
 /* ----------------------------------------------------------------------
    allocate all arrays
 ------------------------------------------------------------------------- */
@@ -1027,6 +387,712 @@ void PairILPGrapheneHBN::read_file(char *filename)
   delete [] words;
 }
 
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairILPGrapheneHBN::init_style()
+{
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style ilp/graphene/hbn requires newton pair on");
+  if (!atom->molecule_flag)
+    error->all(FLERR,"Pair style ilp/graphene/hbn requires atom attribute molecule");
+
+  // need a full neighbor list, including neighbors of ghosts
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  neighbor->requests[irequest]->ghost = 1;
+
+  // local ILP neighbor list
+  // create pages if first time or if neighbor pgsize/oneatom has changed
+
+  int create = 0;
+  if (ipage == NULL) create = 1;
+  if (pgsize != neighbor->pgsize) create = 1;
+  if (oneatom != neighbor->oneatom) create = 1;
+
+  if (create) {
+    delete [] ipage;
+    pgsize = neighbor->pgsize;
+    oneatom = neighbor->oneatom;
+
+    int nmypage= comm->nthreads;
+    ipage = new MyPage<int>[nmypage];
+    for (int i = 0; i < nmypage; i++)
+      ipage[i].init(oneatom,pgsize,PGDELTA);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+void PairILPGrapheneHBN::compute(int eflag, int vflag)
+{
+  ev_init(eflag,vflag);
+  pvector[0] = pvector[1] = 0.0;
+
+  // Build full neighbor list
+  ILP_neigh();
+  // Calculate the normals and its derivatives
+  calc_normal();
+  // Calculate the van der Waals force and energy
+  calc_FvdW(eflag,vflag);
+  // Calculate the repulsive force and energy
+  calc_FRep(eflag,vflag);
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- 
+   van der Waals forces and energy
+------------------------------------------------------------------------- */
+
+void PairILPGrapheneHBN::calc_FvdW(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll;
+  tagint itag,jtag;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,r,Rcut,r2inv,r6inv,r8inv,Tap,dTap,Vilp,TSvdw,TSvdw2inv,fsum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    itag = tag[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];
+      jtag = tag[j];
+
+      // two-body interactions from full neighbor list, skip half of them
+      if (itag > jtag) {
+        if ((itag+jtag) % 2 == 0) continue;
+      } else if (itag < jtag) {
+        if ((itag+jtag) % 2 == 1) continue;
+      } else {
+        if (x[j][2] < ztmp) continue;
+        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
+        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+      }
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      // only include the interation between different layers
+      if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) {
+
+        int iparam_ij = elem2param[map[itype]][map[jtype]];
+        Param& p = params[iparam_ij];
+
+        r = sqrt(rsq);
+        r2inv = 1.0/rsq;
+        r6inv = r2inv*r2inv*r2inv;
+        r8inv = r6inv*r2inv;
+        // turn on/off taper function
+        if (tap_flag) {
+          Rcut = sqrt(cutsq[itype][jtype]);
+          Tap = calc_Tap(r,Rcut);
+          dTap = calc_dTap(r,Rcut);
+        } else {Tap = 1.0; dTap = 0.0;}
+
+        TSvdw = 1.0 + exp(-p.d*(r/p.seff - 1.0));
+        TSvdw2inv = pow(TSvdw,-2.0);
+        Vilp = -p.C6*r6inv/TSvdw;
+
+        // derivatives
+        fpair = -6.0*p.C6*r8inv/TSvdw + p.C6*p.d/p.seff*(TSvdw-1.0)*TSvdw2inv*r8inv*r;
+	fsum = fpair*Tap - Vilp*dTap/r;
+
+        f[i][0] += fsum*delx;
+        f[i][1] += fsum*dely;
+        f[i][2] += fsum*delz;
+        f[j][0] -= fsum*delx;
+        f[j][1] -= fsum*dely;
+        f[j][2] -= fsum*delz;
+
+        if (eflag) pvector[0] += evdwl = Vilp*Tap;
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fsum,delx,dely,delz);
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- 
+   Repulsive forces and energy
+------------------------------------------------------------------------- */
+
+void PairILPGrapheneHBN::calc_FRep(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype,k,kk;
+  double prodnorm1,fkcx,fkcy,fkcz;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1;
+  double rsq,r,Rcut,rhosq1,exp0,exp1,r2inv,r6inv,r8inv,Tap,dTap,Vilp;
+  double frho1,TSvdw,TSvdw2inv,Erep,fsum,rdsq1;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *ILP_neighs_i,*ILP_neighs_j;
+
+  evdwl = 0.0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+  double dprodnorm1[3] = {0.0, 0.0, 0.0};
+  double fp1[3] = {0.0, 0.0, 0.0};
+  double fprod1[3] = {0.0, 0.0, 0.0};
+  double delkj[3] = {0.0, 0.0, 0.0};
+  double fk[3] = {0.0, 0.0, 0.0};
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  //calculate exp(-lambda*(r-z0))*[epsilon/2 + f(rho_ij)]
+  // loop over neighbors of owned atoms
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    if (ILP_numneigh[i] == -1) {
+      continue;
+    }
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      if (ILP_numneigh[j] == -1) {
+        continue;
+      }
+      jtype = type[j];
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      // only include the interation between different layers
+      if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) {
+
+        int iparam_ij = elem2param[map[itype]][map[jtype]];
+        Param& p = params[iparam_ij];
+
+        r = sqrt(rsq);
+        // turn on/off taper function
+        if (tap_flag) {
+          Rcut = sqrt(cutsq[itype][jtype]);
+          Tap = calc_Tap(r,Rcut);
+          dTap = calc_dTap(r,Rcut);
+        } else {Tap = 1.0; dTap = 0.0;}
+
+        // Calculate the transverse distance
+        prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz;
+        rhosq1 = rsq - prodnorm1*prodnorm1;  // rho_ij
+        rdsq1 = rhosq1*p.delta2inv; // (rho_ij/delta)^2
+
+        // store exponents
+        exp0 = exp(-p.lambda*(r-p.z0));
+        exp1 = exp(-rdsq1);
+
+        frho1 = exp1*p.C;
+        Erep = 0.5*p.epsilon + frho1;
+        Vilp = exp0*Erep;
+
+        // derivatives
+        fpair  = p.lambda*exp0/r*Erep;
+        fpair1 = 2.0*exp0*frho1*p.delta2inv;
+        fsum = fpair + fpair1;
+        // derivatives of the product of rij and ni, the result is a vector
+        dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz;
+        dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz;
+        dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz;
+  	fp1[0] = prodnorm1*normal[i][0]*fpair1;
+  	fp1[1] = prodnorm1*normal[i][1]*fpair1;
+  	fp1[2] = prodnorm1*normal[i][2]*fpair1;
+  	fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1;
+  	fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1;
+  	fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1;
+
+        fkcx = (delx*fsum - fp1[0])*Tap - Vilp*dTap*delx/r;
+        fkcy = (dely*fsum - fp1[1])*Tap - Vilp*dTap*dely/r;
+        fkcz = (delz*fsum - fp1[2])*Tap - Vilp*dTap*delz/r;
+
+        f[i][0] += fkcx - fprod1[0]*Tap;
+        f[i][1] += fkcy - fprod1[1]*Tap;
+        f[i][2] += fkcz - fprod1[2]*Tap;
+        f[j][0] -= fkcx;
+        f[j][1] -= fkcy;
+        f[j][2] -= fkcz;
+
+        // calculate the forces acted on the neighbors of atom i from atom j
+        ILP_neighs_i = ILP_firstneigh[i];
+        for (kk = 0; kk < ILP_numneigh[i]; kk++) {
+          k = ILP_neighs_i[kk];
+          if (k == i) continue;
+          // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i
+          dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz;
+          dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz;
+          dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz;
+          fk[0] = (-prodnorm1*dprodnorm1[0]*fpair1)*Tap;
+          fk[1] = (-prodnorm1*dprodnorm1[1]*fpair1)*Tap;
+          fk[2] = (-prodnorm1*dprodnorm1[2]*fpair1)*Tap;
+          f[k][0] += fk[0];
+          f[k][1] += fk[1];
+          f[k][2] += fk[2];
+          delkj[0] = x[k][0] - x[j][0];
+          delkj[1] = x[k][1] - x[j][1];
+          delkj[2] = x[k][2] - x[j][2];
+          if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delkj[0],delkj[1],delkj[2]);
+        }
+
+        if (eflag) pvector[1] += evdwl = Tap*Vilp;
+        if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0.0,fkcx,fkcy,fkcz,delx,dely,delz);
+      }
+    } // loop over jj
+  } // loop over ii
+}
+
+/* ----------------------------------------------------------------------
+   create ILP neighbor list from main neighbor list to calcualte normals
+------------------------------------------------------------------------- */
+
+void PairILPGrapheneHBN::ILP_neigh()
+{
+  int i,j,ii,jj,n,allnum,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *neighptr;
+
+  double **x = atom->x;
+  int *type = atom->type;
+
+  if (atom->nmax > maxlocal) {
+    maxlocal = atom->nmax;
+    memory->destroy(ILP_numneigh);
+    memory->sfree(ILP_firstneigh);
+    memory->create(ILP_numneigh,maxlocal,"ILPGrapheneHBN:numneigh");
+    ILP_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),"ILPGrapheneHBN:firstneigh");
+  }
+
+  inum = list->inum;
+  allnum = list->inum + list->gnum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // store all ILP neighs of owned and ghost atoms
+  // scan full neighbor list of I
+
+  ipage->reset();
+
+  for (ii = 0; ii < allnum; ii++) {
+    i = ilist[ii];
+
+    n = 0;
+    neighptr = ipage->vget();
+
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = map[type[i]];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = map[type[j]];
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq != 0 && rsq < cutILPsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) {
+        neighptr[n++] = j;
+      }
+    } // loop over jj
+
+    ILP_firstneigh[i] = neighptr;
+    if (n == 3) {
+      ILP_numneigh[i] = n;
+    }
+    else if (n < 3) {
+      if (i < inum) {
+        ILP_numneigh[i] = n;
+      } else {
+        ILP_numneigh[i] = -1;
+      }
+    }
+    else if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration");
+
+    ipage->vgot(n);
+    if (ipage->status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   Calculate the normals for each atom
+------------------------------------------------------------------------- */
+void PairILPGrapheneHBN::calc_normal()
+{
+  int i,j,ii,jj,inum,jnum;
+  int cont,id,ip,m;
+  double nn,xtp,ytp,ztp,delx,dely,delz,nn2;
+  int *ilist,*jlist;
+  double pv12[3],pv31[3],pv23[3],n1[3],dni[3],dnn[3][3],vet[3][3],dpvdri[3][3];
+  double dn1[3][3][3],dpv12[3][3][3],dpv23[3][3][3],dpv31[3][3][3];
+
+  double **x = atom->x;
+
+  // grow normal array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(normal);
+    memory->destroy(dnormal);
+    memory->destroy(dnormdri);
+    nmax = atom->nmax;
+    memory->create(normal,nmax,3,"ILPGrapheneHBN:normal");
+    memory->create(dnormdri,3,3,nmax,"ILPGrapheneHBN:dnormdri");
+    memory->create(dnormal,3,3,3,nmax,"ILPGrapheneHBN:dnormal");
+  }
+
+  inum = list->inum;
+  ilist = list->ilist;
+  //Calculate normals
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+
+    //   Initialize the arrays
+    for (id = 0; id < 3; id++){
+      pv12[id] = 0.0;
+      pv31[id] = 0.0;
+      pv23[id] = 0.0;
+      n1[id] = 0.0;
+      dni[id] = 0.0;
+      normal[i][id] = 0.0;
+      for (ip = 0; ip < 3; ip++){
+        vet[ip][id] = 0.0;
+        dnn[ip][id] = 0.0;
+        dpvdri[ip][id] = 0.0;
+        dnormdri[ip][id][i] = 0.0;
+        for (m = 0; m < 3; m++){
+          dpv12[ip][id][m] = 0.0;
+          dpv31[ip][id][m] = 0.0;
+          dpv23[ip][id][m] = 0.0;
+          dn1[ip][id][m] = 0.0;
+          dnormal[ip][id][m][i] = 0.0;
+        }
+      }
+    }
+
+    if (ILP_numneigh[i] == -1) {
+      continue;
+    }
+    xtp = x[i][0];
+    ytp = x[i][1];
+    ztp = x[i][2];
+
+    cont = 0;
+    jlist = ILP_firstneigh[i];
+    jnum = ILP_numneigh[i];
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+
+      delx = x[j][0] - xtp;
+      dely = x[j][1] - ytp;
+      delz = x[j][2] - ztp;
+      vet[cont][0] = delx;
+      vet[cont][1] = dely;
+      vet[cont][2] = delz;
+      cont++;
+    }
+
+    if (cont <= 1) {
+      normal[i][0] = 0.0;
+      normal[i][1] = 0.0;
+      normal[i][2] = 1.0;
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dnormdri[id][ip][i] = 0.0;
+          for (m = 0; m < 3; m++){
+            dnormal[id][ip][m][i] = 0.0;
+          }
+        }
+      }
+    }
+    else if (cont == 2) {
+      pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
+      pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
+      pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
+      // derivatives of pv12[0] to ri
+      dpvdri[0][0] = 0.0;
+      dpvdri[0][1] = vet[0][2]-vet[1][2];
+      dpvdri[0][2] = vet[1][1]-vet[0][1];
+      // derivatives of pv12[1] to ri
+      dpvdri[1][0] = vet[1][2]-vet[0][2];
+      dpvdri[1][1] = 0.0;
+      dpvdri[1][2] = vet[0][0]-vet[1][0];
+      // derivatives of pv12[2] to ri
+      dpvdri[2][0] = vet[0][1]-vet[1][1];
+      dpvdri[2][1] = vet[1][0]-vet[0][0];
+      dpvdri[2][2] = 0.0;
+
+      dpv12[0][0][0] =  0.0;
+      dpv12[0][1][0] =  vet[1][2];
+      dpv12[0][2][0] = -vet[1][1];
+      dpv12[1][0][0] = -vet[1][2];
+      dpv12[1][1][0] =  0.0;
+      dpv12[1][2][0] =  vet[1][0];
+      dpv12[2][0][0] =  vet[1][1];
+      dpv12[2][1][0] = -vet[1][0];
+      dpv12[2][2][0] =  0.0;
+
+      // derivatives respect to the second neighbor, atom l
+      dpv12[0][0][1] =  0.0;
+      dpv12[0][1][1] = -vet[0][2];
+      dpv12[0][2][1] =  vet[0][1];
+      dpv12[1][0][1] =  vet[0][2];
+      dpv12[1][1][1] =  0.0;
+      dpv12[1][2][1] = -vet[0][0];
+      dpv12[2][0][1] = -vet[0][1];
+      dpv12[2][1][1] =  vet[0][0];
+      dpv12[2][2][1] =  0.0;
+
+      // derivatives respect to the third neighbor, atom n
+      // derivatives of pv12 to rn is zero
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dpv12[id][ip][2] = 0.0;
+        }
+      }
+
+      n1[0] = pv12[0];
+      n1[1] = pv12[1];
+      n1[2] = pv12[2];
+      // the magnitude of the normal vector
+      nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
+      nn = sqrt(nn2);
+      if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero");
+      // the unit normal vector
+      normal[i][0] = n1[0]/nn;
+      normal[i][1] = n1[1]/nn;
+      normal[i][2] = n1[2]/nn;
+      // derivatives of nn, dnn:3x1 vector
+      dni[0] = (n1[0]*dpvdri[0][0] + n1[1]*dpvdri[1][0] + n1[2]*dpvdri[2][0])/nn;
+      dni[1] = (n1[0]*dpvdri[0][1] + n1[1]*dpvdri[1][1] + n1[2]*dpvdri[2][1])/nn;
+      dni[2] = (n1[0]*dpvdri[0][2] + n1[1]*dpvdri[1][2] + n1[2]*dpvdri[2][2])/nn;
+      // derivatives of unit vector ni respect to ri, the result is 3x3 matrix
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dnormdri[id][ip][i] = dpvdri[id][ip]/nn - n1[id]*dni[ip]/nn2;
+        }
+      }
+      // derivatives of non-normalized normal vector, dn1:3x3x3 array
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          for (m = 0; m < 3; m++){
+            dn1[id][ip][m] = dpv12[id][ip][m];
+          }
+        }
+      }
+      // derivatives of nn, dnn:3x3 vector
+      // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
+      // r[id][m]: the id's component of atom m
+      for (m = 0; m < 3; m++){
+        for (id = 0; id < 3; id++){
+          dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
+        }
+      }
+      // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
+      // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
+      for (m = 0; m < 3; m++){
+        for (id = 0; id < 3; id++){
+          for (ip = 0; ip < 3; ip++){
+            dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
+          }
+        }
+      }
+    }
+//##############################################################################################
+
+    else if(cont == 3) {
+      pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
+      pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
+      pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
+      // derivatives respect to the first neighbor, atom k
+      dpv12[0][0][0] =  0.0;
+      dpv12[0][1][0] =  vet[1][2];
+      dpv12[0][2][0] = -vet[1][1];
+      dpv12[1][0][0] = -vet[1][2];
+      dpv12[1][1][0] =  0.0;
+      dpv12[1][2][0] =  vet[1][0];
+      dpv12[2][0][0] =  vet[1][1];
+      dpv12[2][1][0] = -vet[1][0];
+      dpv12[2][2][0] =  0.0;
+      // derivatives respect to the second neighbor, atom l
+      dpv12[0][0][1] =  0.0;
+      dpv12[0][1][1] = -vet[0][2];
+      dpv12[0][2][1] =  vet[0][1];
+      dpv12[1][0][1] =  vet[0][2];
+      dpv12[1][1][1] =  0.0;
+      dpv12[1][2][1] = -vet[0][0];
+      dpv12[2][0][1] = -vet[0][1];
+      dpv12[2][1][1] =  vet[0][0];
+      dpv12[2][2][1] =  0.0;
+
+      // derivatives respect to the third neighbor, atom n
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dpv12[id][ip][2] = 0.0;
+        }
+      }
+
+      pv31[0] = vet[2][1]*vet[0][2] - vet[0][1]*vet[2][2];
+      pv31[1] = vet[2][2]*vet[0][0] - vet[0][2]*vet[2][0];
+      pv31[2] = vet[2][0]*vet[0][1] - vet[0][0]*vet[2][1];
+      // derivatives respect to the first neighbor, atom k
+      dpv31[0][0][0] =  0.0;
+      dpv31[0][1][0] = -vet[2][2];
+      dpv31[0][2][0] =  vet[2][1];
+      dpv31[1][0][0] =  vet[2][2];
+      dpv31[1][1][0] =  0.0;
+      dpv31[1][2][0] = -vet[2][0];
+      dpv31[2][0][0] = -vet[2][1];
+      dpv31[2][1][0] =  vet[2][0];
+      dpv31[2][2][0] =  0.0;
+      // derivatives respect to the third neighbor, atom n
+      dpv31[0][0][2] =  0.0;
+      dpv31[0][1][2] =  vet[0][2];
+      dpv31[0][2][2] = -vet[0][1];
+      dpv31[1][0][2] = -vet[0][2];
+      dpv31[1][1][2] =  0.0;
+      dpv31[1][2][2] =  vet[0][0];
+      dpv31[2][0][2] =  vet[0][1];
+      dpv31[2][1][2] = -vet[0][0];
+      dpv31[2][2][2] =  0.0;
+      // derivatives respect to the second neighbor, atom l
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dpv31[id][ip][1] = 0.0;
+        }
+      }
+
+      pv23[0] = vet[1][1]*vet[2][2] - vet[2][1]*vet[1][2];
+      pv23[1] = vet[1][2]*vet[2][0] - vet[2][2]*vet[1][0];
+      pv23[2] = vet[1][0]*vet[2][1] - vet[2][0]*vet[1][1];
+      // derivatives respect to the second neighbor, atom k
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dpv23[id][ip][0] = 0.0;
+        }
+      }
+      // derivatives respect to the second neighbor, atom l
+      dpv23[0][0][1] =  0.0;
+      dpv23[0][1][1] =  vet[2][2];
+      dpv23[0][2][1] = -vet[2][1];
+      dpv23[1][0][1] = -vet[2][2];
+      dpv23[1][1][1] =  0.0;
+      dpv23[1][2][1] =  vet[2][0];
+      dpv23[2][0][1] =  vet[2][1];
+      dpv23[2][1][1] = -vet[2][0];
+      dpv23[2][2][1] =  0.0;
+      // derivatives respect to the third neighbor, atom n
+      dpv23[0][0][2] =  0.0;
+      dpv23[0][1][2] = -vet[1][2];
+      dpv23[0][2][2] =  vet[1][1];
+      dpv23[1][0][2] =  vet[1][2];
+      dpv23[1][1][2] =  0.0;
+      dpv23[1][2][2] = -vet[1][0];
+      dpv23[2][0][2] = -vet[1][1];
+      dpv23[2][1][2] =  vet[1][0];
+      dpv23[2][2][2] =  0.0;
+
+//############################################################################################
+      // average the normal vectors by using the 3 neighboring planes
+      n1[0] = (pv12[0] + pv31[0] + pv23[0])/cont;
+      n1[1] = (pv12[1] + pv31[1] + pv23[1])/cont;
+      n1[2] = (pv12[2] + pv31[2] + pv23[2])/cont;
+      // the magnitude of the normal vector
+      nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
+      nn = sqrt(nn2);
+      if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero");
+      // the unit normal vector
+      normal[i][0] = n1[0]/nn;
+      normal[i][1] = n1[1]/nn;
+      normal[i][2] = n1[2]/nn;
+
+      // for the central atoms, dnormdri is always zero
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dnormdri[id][ip][i] = 0.0;
+        }
+      }
+
+      // derivatives of non-normalized normal vector, dn1:3x3x3 array
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          for (m = 0; m < 3; m++){
+            dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m])/cont;
+          }
+        }
+      }
+      // derivatives of nn, dnn:3x3 vector
+      // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
+      // r[id][m]: the id's component of atom m
+      for (m = 0; m < 3; m++){
+        for (id = 0; id < 3; id++){
+          dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
+        }
+      }
+      // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
+      // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
+      for (m = 0; m < 3; m++){
+        for (id = 0; id < 3; id++){
+          for (ip = 0; ip < 3; ip++){
+            dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
+          }
+        }
+      }
+    }
+    else {
+      error->one(FLERR,"There are too many neighbors for calculating normals");
+    }
+
+//##############################################################################################
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 double PairILPGrapheneHBN::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
@@ -1061,70 +1127,3 @@ double PairILPGrapheneHBN::single(int /*i*/, int /*j*/, int itype, int jtype, do
   philj = Vilp*Tap;
   return factor_lj*philj;
 }
-
-
-/* ---------------------------------------------------------------------- */
-
-int PairILPGrapheneHBN::pack_forward_comm(int n, int *list, double *buf,
-                               int /*pbc_flag*/, int * /*pbc*/)
-{
-  int i,j,m,id,ip,l;
-
-  m = 0;
-  for (i = 0; i < n; i++) {
-    j = list[i];
-    buf[m++] = normal[j][0];
-    buf[m++] = normal[j][1];
-    buf[m++] = normal[j][2];
-    buf[m++] = dnormdri[0][0][j];
-    buf[m++] = dnormdri[0][1][j];
-    buf[m++] = dnormdri[0][2][j];
-    buf[m++] = dnormdri[1][0][j];
-    buf[m++] = dnormdri[1][1][j];
-    buf[m++] = dnormdri[1][2][j];
-    buf[m++] = dnormdri[2][0][j];
-    buf[m++] = dnormdri[2][1][j];
-    buf[m++] = dnormdri[2][2][j];
-    for (l = 0; l < 3; l++){
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          buf[m++] = dnormal[id][ip][l][j];
-        }
-      }
-    }
-  }
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairILPGrapheneHBN::unpack_forward_comm(int n, int first, double *buf)
-{
-  int i,m,last,id,ip,l;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
-    normal[i][0] = buf[m++];
-    normal[i][1] = buf[m++];
-    normal[i][2] = buf[m++];
-    dnormdri[0][0][i] = buf[m++];
-    dnormdri[0][1][i] = buf[m++];
-    dnormdri[0][2][i] = buf[m++];
-    dnormdri[1][0][i] = buf[m++];
-    dnormdri[1][1][i] = buf[m++];
-    dnormdri[1][2][i] = buf[m++];
-    dnormdri[2][0][i] = buf[m++];
-    dnormdri[2][1][i] = buf[m++];
-    dnormdri[2][2][i] = buf[m++];
-    for (l = 0; l < 3; l++){
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dnormal[id][ip][l][i] = buf[m++];
-        }
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.h b/src/USER-MISC/pair_ilp_graphene_hbn.h
index ae4662cdc5..32bee4a10f 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.h
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.h
@@ -21,6 +21,8 @@ PairStyle(ilp/graphene/hbn,PairILPGrapheneHBN)
 #define LMP_PAIR_ILP_GRAPHENE_HBN_H
 
 #include "pair.h"
+#include "my_page.h"
+#include <cmath>
 
 namespace LAMMPS_NS {
 
@@ -34,9 +36,10 @@ class PairILPGrapheneHBN : public Pair {
   void coeff(int, char **);
   double init_one(int, int);
   void init_style();
+  void ILP_neigh();
   void calc_normal();
-  int pack_forward_comm(int, int *, double *, int, int *);
-  void unpack_forward_comm(int, int, double *);
+  void calc_FRep(int, int);
+  void calc_FvdW(int, int);
   double single(int, int, int, int, double, double, double, double &);
 
  protected:
@@ -74,7 +77,6 @@ class PairILPGrapheneHBN : public Pair {
 
   void read_file( char * );
   void allocate();
-  void ILP_neigh();
 
   /* ----Calculate the long-range cutoff term */
   inline double calc_Tap(double r_ij, double Rcut) {
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
index 0009531ca8..bfebb0c553 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
@@ -20,11 +20,12 @@
    [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)]
 ------------------------------------------------------------------------- */
 
-#include "pair_kolmogorov_crespi_full.h"
 #include <cmath>
+#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <mpi.h>
+#include "pair_kolmogorov_crespi_full.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
@@ -48,6 +49,9 @@ PairKolmogorovCrespiFull::PairKolmogorovCrespiFull(LAMMPS *lmp) : Pair(lmp)
   restartinfo = 0;
   one_coeff = 1;
 
+  nextra = 2;
+  pvector = new double[nextra];
+
   // initialize element to parameter maps
   nelements = 0;
   elements = NULL;
@@ -71,8 +75,7 @@ PairKolmogorovCrespiFull::PairKolmogorovCrespiFull(LAMMPS *lmp) : Pair(lmp)
   // always compute energy offset
   offset_flag = 1;
 
-  // set comm size needed by this Pair
-  comm_forward = 39;
+  // turn on the taper function
   tap_flag = 0;
 }
 
@@ -83,6 +86,7 @@ PairKolmogorovCrespiFull::~PairKolmogorovCrespiFull()
   memory->destroy(KC_numneigh);
   memory->sfree(KC_firstneigh);
   delete [] ipage;
+  delete [] pvector;
   memory->destroy(normal);
   memory->destroy(dnormal);
   memory->destroy(dnormdri);
@@ -103,655 +107,6 @@ PairKolmogorovCrespiFull::~PairKolmogorovCrespiFull()
   if (allocated) delete [] map;
 }
 
-/* ---------------------------------------------------------------------- */
-
-void PairKolmogorovCrespiFull::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll;
-  tagint itag,jtag;
-  double prodnorm1,prodnorm2,fkcx,fkcy,fkcz;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2;
-  double rsq,r,rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vkc;
-  double frho1,frho2,sumC1,sumC2,sumC11,sumC22,sumCff,fsum,rdsq1,rdsq2;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-  int *KC_neighs_i,*KC_neighs_j;
-
-  evdwl = 0.0;
-  ev_init(eflag,vflag);
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  tagint *tag = atom->tag;
-  int nlocal = atom->nlocal;
-  int newton_pair = force->newton_pair;
-  double dprodnorm1[3] = {0.0, 0.0, 0.0};
-  double dprodnorm2[3] = {0.0, 0.0, 0.0};
-  double fp1[3] = {0.0, 0.0, 0.0};
-  double fp2[3] = {0.0, 0.0, 0.0};
-  double fprod1[3] = {0.0, 0.0, 0.0};
-  double fprod2[3] = {0.0, 0.0, 0.0};
-  double fk[3] = {0.0, 0.0, 0.0};
-  double fl[3] = {0.0, 0.0, 0.0};
-  double delkj[3] = {0.0, 0.0, 0.0};
-  double delli[3] = {0.0, 0.0, 0.0};
-
-  inum = list->inum;	
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-  // Build full neighbor list
-  KC_neigh();
-  // Calculate the normals
-  calc_normal();
-
-  // communicate the normal vector and its derivatives
-  comm->forward_comm_pair(this);
-
-  // loop over neighbors of my atoms
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    itag = tag[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-      jtype = type[j];
-      jtag = tag[j];
-
-      // two-body interactions from full neighbor list, skip half of them
-      if (itag > jtag) {
-        if ((itag+jtag) % 2 == 0) continue;
-      } else if (itag < jtag) {
-        if ((itag+jtag) % 2 == 1) continue;
-      } else {
-        if (x[j][2] < ztmp) continue;
-        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
-        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
-      }
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      // only include the interation between different layers
-      if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) {
-
-        int iparam_ij = elem2param[map[itype]][map[jtype]];
-        Param& p = params[iparam_ij];
-
-        r = sqrt(rsq);
-        r2inv = 1.0/rsq;
-        r6inv = r2inv*r2inv*r2inv;
-        r8inv = r2inv*r6inv;
-	// turn on/off taper function
-	if (tap_flag) {
-	  Tap = calc_Tap(r,sqrt(cutsq[itype][jtype]));
-	  dTap = calc_dTap(r,sqrt(cutsq[itype][jtype]));
-	} else {Tap = 1.0; dTap = 0.0;}
-
-        // Calculate the transverse distance
-        // note that rho_ij does not equal to rho_ji except when normals are all along z
-        prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz;
-        prodnorm2 = normal[j][0]*delx + normal[j][1]*dely + normal[j][2]*delz;
-        rhosq1 = rsq - prodnorm1*prodnorm1;  // rho_ij
-        rhosq2 = rsq - prodnorm2*prodnorm2;  // rho_ji
-        rdsq1 = rhosq1*p.delta2inv; // (rho_ij/delta)^2
-        rdsq2 = rhosq2*p.delta2inv; // (rho_ji/delta)^2
-
-        // store exponents
-        exp0 = exp(-p.lambda*(r-p.z0));
-        exp1 = exp(-rdsq1);
-        exp2 = exp(-rdsq2);
-
-        sumC1 = p.C0 + p.C2*rdsq1 + p.C4*rdsq1*rdsq1;
-        sumC2 = p.C0 + p.C2*rdsq2 + p.C4*rdsq2*rdsq2;
-        sumC11 = (p.C2 + 2.0*p.C4*rdsq1)*p.delta2inv;
-        sumC22 = (p.C2 + 2.0*p.C4*rdsq2)*p.delta2inv;
-        frho1 = exp1*sumC1;
-        frho2 = exp2*sumC2;
-        sumCff = p.C + frho1 + frho2;
-	Vkc = -p.A*p.z06*r6inv + exp0*sumCff;
-
-        // derivatives
-        fpair = -6.0*p.A*p.z06*r8inv + p.lambda*exp0/r*sumCff;
-        fpair1 = 2.0*exp0*exp1*(p.delta2inv*sumC1 - sumC11);
-        fpair2 = 2.0*exp0*exp2*(p.delta2inv*sumC2 - sumC22);
-        fsum = fpair + fpair1 + fpair2;
-        // derivatives of the product of rij and ni, the result is a vector
-        dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz;
-        dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz;
-        dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz;
-        // derivatives of the product of rji and nj, the result is a vector
-        dprodnorm2[0] = dnormdri[0][0][j]*delx + dnormdri[1][0][j]*dely + dnormdri[2][0][j]*delz;
-        dprodnorm2[1] = dnormdri[0][1][j]*delx + dnormdri[1][1][j]*dely + dnormdri[2][1][j]*delz;
-        dprodnorm2[2] = dnormdri[0][2][j]*delx + dnormdri[1][2][j]*dely + dnormdri[2][2][j]*delz;
-        fp1[0] = prodnorm1*normal[i][0]*fpair1;
-        fp1[1] = prodnorm1*normal[i][1]*fpair1;
-        fp1[2] = prodnorm1*normal[i][2]*fpair1;
-        fp2[0] = prodnorm2*normal[j][0]*fpair2;
-        fp2[1] = prodnorm2*normal[j][1]*fpair2;
-        fp2[2] = prodnorm2*normal[j][2]*fpair2;
-        fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1;
-        fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1;
-        fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1;
-        fprod2[0] = prodnorm2*dprodnorm2[0]*fpair2;
-        fprod2[1] = prodnorm2*dprodnorm2[1]*fpair2;
-        fprod2[2] = prodnorm2*dprodnorm2[2]*fpair2;
-        fkcx = (delx*fsum - fp1[0] - fp2[0])*Tap - Vkc*dTap*delx/r;
-        fkcy = (dely*fsum - fp1[1] - fp2[1])*Tap - Vkc*dTap*dely/r;
-        fkcz = (delz*fsum - fp1[2] - fp2[2])*Tap - Vkc*dTap*delz/r;
-
-        f[i][0] += fkcx - fprod1[0]*Tap;
-        f[i][1] += fkcy - fprod1[1]*Tap;
-        f[i][2] += fkcz - fprod1[2]*Tap;
-        f[j][0] -= fkcx + fprod2[0]*Tap;
-        f[j][1] -= fkcy + fprod2[1]*Tap;
-        f[j][2] -= fkcz + fprod2[2]*Tap;
-
-	// calculate the forces acted on the neighbors of atom i from atom j
-	KC_neighs_i = KC_firstneigh[i];
-	for (kk = 0; kk < KC_numneigh[i]; kk++) {
-	  k = KC_neighs_i[kk];
-          if (k == i) continue;
-          // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i
-          dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz;
-          dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz;
-          dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz;
-          fk[0] = (-prodnorm1*dprodnorm1[0]*fpair1)*Tap;
-          fk[1] = (-prodnorm1*dprodnorm1[1]*fpair1)*Tap;
-          fk[2] = (-prodnorm1*dprodnorm1[2]*fpair1)*Tap;
-          f[k][0] += fk[0];
-          f[k][1] += fk[1];
-          f[k][2] += fk[2];
-          delkj[0] = x[k][0] - x[j][0];
-          delkj[1] = x[k][1] - x[j][1];
-          delkj[2] = x[k][2] - x[j][2];
-          if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delkj[0],delkj[1],delkj[2]);
-	}
-
-	// calculate the forces acted on the neighbors of atom j from atom i
-	KC_neighs_j = KC_firstneigh[j];
-	for (ll = 0; ll < KC_numneigh[j]; ll++) {
-	  l = KC_neighs_j[ll];
-          if (l == j) continue;
-          // derivatives of the product of rji and nj respect to rl, l=0,1,2, where atom l is the neighbors of atom j
-          dprodnorm2[0] = dnormal[0][0][ll][j]*delx + dnormal[1][0][ll][j]*dely + dnormal[2][0][ll][j]*delz;
-          dprodnorm2[1] = dnormal[0][1][ll][j]*delx + dnormal[1][1][ll][j]*dely + dnormal[2][1][ll][j]*delz;
-          dprodnorm2[2] = dnormal[0][2][ll][j]*delx + dnormal[1][2][ll][j]*dely + dnormal[2][2][ll][j]*delz;
-          fl[0] = (-prodnorm2*dprodnorm2[0]*fpair2)*Tap;
-          fl[1] = (-prodnorm2*dprodnorm2[1]*fpair2)*Tap;
-          fl[2] = (-prodnorm2*dprodnorm2[2]*fpair2)*Tap;
-          f[l][0] += fl[0];
-          f[l][1] += fl[1];
-          f[l][2] += fl[2];
-          delli[0] = x[l][0] - x[i][0];
-          delli[1] = x[l][1] - x[i][1];
-          delli[2] = x[l][2] - x[i][2];
-          if (evflag) ev_tally_xyz(l,i,nlocal,newton_pair,0.0,0.0,fl[0],fl[1],fl[2],delli[0],delli[1],delli[2]);
-	}
-
-        if (eflag) {
-          if (tap_flag) evdwl = Tap*Vkc;
-          else  evdwl = Vkc - offset[itype][jtype];
-        }
-
-        if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0,fkcx,fkcy,fkcz,delx,dely,delz);
-      }
-    }
-  }
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ----------------------------------------------------------------------
-   Calculate the normals for each atom
-------------------------------------------------------------------------- */
-void PairKolmogorovCrespiFull::calc_normal()
-{
-  int i,j,ii,jj,inum,jnum;
-  int cont,id,ip,m;
-  double nn,xtp,ytp,ztp,delx,dely,delz,nn2;
-  int *ilist,*jlist;
-  double pv12[3],pv31[3],pv23[3],n1[3],dni[3],dnn[3][3],vet[3][3],dpvdri[3][3];
-  double dn1[3][3][3],dpv12[3][3][3],dpv23[3][3][3],dpv31[3][3][3];
-
-  double **x = atom->x;
-
-  // grow normal array if necessary
-
-  if (atom->nmax > nmax) {
-    memory->destroy(normal);
-    memory->destroy(dnormal);
-    memory->destroy(dnormdri);
-    nmax = atom->nmax;
-    memory->create(normal,nmax,3,"KolmogorovCrespiFull:normal");
-    memory->create(dnormdri,3,3,nmax,"KolmogorovCrespiFull:dnormdri");
-    memory->create(dnormal,3,3,3,nmax,"KolmogorovCrespiFull:dnormal");
-  }
-
-  inum = list->inum;	
-  ilist = list->ilist;
-  //Calculate normals
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtp = x[i][0];
-    ytp = x[i][1];
-    ztp = x[i][2];
-
-    //   Initialize the arrays
-    for (id = 0; id < 3; id++){
-      pv12[id] = 0.0;
-      pv31[id] = 0.0;
-      pv23[id] = 0.0;
-      n1[id] = 0.0;
-      dni[id] = 0.0;
-      normal[i][id] = 0.0;
-      for (ip = 0; ip < 3; ip++){
-        vet[ip][id] = 0.0;
-        dnn[ip][id] = 0.0;
-        dpvdri[ip][id] = 0.0;
-        dnormdri[ip][id][i] = 0.0;
-        for (m = 0; m < 3; m++){
-          dpv12[ip][id][m] = 0.0;
-          dpv31[ip][id][m] = 0.0;
-          dpv23[ip][id][m] = 0.0;
-          dn1[ip][id][m] = 0.0;
-          dnormal[ip][id][m][i] = 0.0;
-        }
-      }
-    }
-
-    cont = 0;
-    jlist = KC_firstneigh[i];
-    jnum = KC_numneigh[i];
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-
-      delx = x[j][0] - xtp;
-      dely = x[j][1] - ytp;
-      delz = x[j][2] - ztp;
-      vet[cont][0] = delx;
-      vet[cont][1] = dely;
-      vet[cont][2] = delz;
-      cont++;
-    }
-
-    if (cont <= 1) {
-      normal[i][0] = 0.0;
-      normal[i][1] = 0.0;
-      normal[i][2] = 1.0;
-      // derivatives of normal vector is zero
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dnormdri[id][ip][i] = 0.0;
-          for (m = 0; m < 3; m++){
-            dnormal[id][ip][m][i] = 0.0;
-          }
-        }
-      }
-    }
-    else if (cont == 2) {
-      // for the atoms at the edge who has only two neighbor atoms
-      pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
-      pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
-      pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
-      dpvdri[0][0] = 0.0;
-      dpvdri[0][1] = vet[0][2]-vet[1][2];
-      dpvdri[0][2] = vet[1][1]-vet[0][1];
-      dpvdri[1][0] = vet[1][2]-vet[0][2];
-      dpvdri[1][1] = 0.0;
-      dpvdri[1][2] = vet[0][0]-vet[1][0];
-      dpvdri[2][0] = vet[0][1]-vet[1][1];
-      dpvdri[2][1] = vet[1][0]-vet[0][0];
-      dpvdri[2][2] = 0.0;
-
-      // derivatives respect to the first neighbor, atom k
-      dpv12[0][0][0] =  0.0;
-      dpv12[0][1][0] =  vet[1][2];
-      dpv12[0][2][0] = -vet[1][1];
-      dpv12[1][0][0] = -vet[1][2];
-      dpv12[1][1][0] =  0.0;
-      dpv12[1][2][0] =  vet[1][0];
-      dpv12[2][0][0] =  vet[1][1];
-      dpv12[2][1][0] = -vet[1][0];
-      dpv12[2][2][0] =  0.0;
-
-      // derivatives respect to the second neighbor, atom l
-      dpv12[0][0][1] =  0.0;
-      dpv12[0][1][1] = -vet[0][2];
-      dpv12[0][2][1] =  vet[0][1];
-      dpv12[1][0][1] =  vet[0][2];
-      dpv12[1][1][1] =  0.0;
-      dpv12[1][2][1] = -vet[0][0];
-      dpv12[2][0][1] = -vet[0][1];
-      dpv12[2][1][1] =  vet[0][0];
-      dpv12[2][2][1] =  0.0;
-
-      // derivatives respect to the third neighbor, atom n
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dpv12[id][ip][2] = 0.0;
-        }
-      }
-
-      n1[0] = pv12[0];
-      n1[1] = pv12[1];
-      n1[2] = pv12[2];
-      // the magnitude of the normal vector
-      nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
-      nn = sqrt(nn2);
-      if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero");
-      // the unit normal vector
-      normal[i][0] = n1[0]/nn;
-      normal[i][1] = n1[1]/nn;
-      normal[i][2] = n1[2]/nn;
-      // derivatives of nn, dnn:3x1 vector
-      dni[0] = (n1[0]*dpvdri[0][0] + n1[1]*dpvdri[1][0] + n1[2]*dpvdri[2][0])/nn;
-      dni[1] = (n1[0]*dpvdri[0][1] + n1[1]*dpvdri[1][1] + n1[2]*dpvdri[2][1])/nn;
-      dni[2] = (n1[0]*dpvdri[0][2] + n1[1]*dpvdri[1][2] + n1[2]*dpvdri[2][2])/nn;
-      // derivatives of unit vector ni respect to ri, the result is 3x3 matrix
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dnormdri[id][ip][i] = dpvdri[id][ip]/nn - n1[id]*dni[ip]/nn2;
-        }
-      }
-
-      // derivatives of non-normalized normal vector, dn1:3x3x3 array
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          for (m = 0; m < 3; m++){
-            dn1[id][ip][m] = dpv12[id][ip][m];
-          }
-        }
-      }
-      // derivatives of nn, dnn:3x3 vector
-      // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
-      // r[id][m]: the id's component of atom m
-      for (m = 0; m < 3; m++){
-        for (id = 0; id < 3; id++){
-          dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
-        }
-      }
-      // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
-      // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
-      for (m = 0; m < 3; m++){
-        for (id = 0; id < 3; id++){
-          for (ip = 0; ip < 3; ip++){
-            dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
-          }
-        }
-      }
-    }
-//##############################################################################################
-
-    else if(cont == 3) {
-      // for the atoms at the edge who has only two neighbor atoms
-      pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
-      pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
-      pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
-      // derivatives respect to the first neighbor, atom k
-      dpv12[0][0][0] =  0.0;
-      dpv12[0][1][0] =  vet[1][2];
-      dpv12[0][2][0] = -vet[1][1];
-      dpv12[1][0][0] = -vet[1][2];
-      dpv12[1][1][0] =  0.0;
-      dpv12[1][2][0] =  vet[1][0];
-      dpv12[2][0][0] =  vet[1][1];
-      dpv12[2][1][0] = -vet[1][0];
-      dpv12[2][2][0] =  0.0;
-      // derivatives respect to the second neighbor, atom l
-      dpv12[0][0][1] =  0.0;
-      dpv12[0][1][1] = -vet[0][2];
-      dpv12[0][2][1] =  vet[0][1];
-      dpv12[1][0][1] =  vet[0][2];
-      dpv12[1][1][1] =  0.0;
-      dpv12[1][2][1] = -vet[0][0];
-      dpv12[2][0][1] = -vet[0][1];
-      dpv12[2][1][1] =  vet[0][0];
-      dpv12[2][2][1] =  0.0;
-
-      // derivatives respect to the third neighbor, atom n
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dpv12[id][ip][2] = 0.0;
-        }
-      }
-
-      pv31[0] = vet[2][1]*vet[0][2] - vet[0][1]*vet[2][2];
-      pv31[1] = vet[2][2]*vet[0][0] - vet[0][2]*vet[2][0];
-      pv31[2] = vet[2][0]*vet[0][1] - vet[0][0]*vet[2][1];
-      // derivatives respect to the first neighbor, atom k
-      dpv31[0][0][0] =  0.0;
-      dpv31[0][1][0] = -vet[2][2];
-      dpv31[0][2][0] =  vet[2][1];
-      dpv31[1][0][0] =  vet[2][2];
-      dpv31[1][1][0] =  0.0;
-      dpv31[1][2][0] = -vet[2][0];
-      dpv31[2][0][0] = -vet[2][1];
-      dpv31[2][1][0] =  vet[2][0];
-      dpv31[2][2][0] =  0.0;
-      // derivatives respect to the third neighbor, atom n
-      dpv31[0][0][2] =  0.0;
-      dpv31[0][1][2] =  vet[0][2];
-      dpv31[0][2][2] = -vet[0][1];
-      // derivatives of pv13[1] to rn
-      dpv31[1][0][2] = -vet[0][2];
-      dpv31[1][1][2] =  0.0;
-      dpv31[1][2][2] =  vet[0][0];
-      // derivatives of pv13[2] to rn
-      dpv31[2][0][2] =  vet[0][1];
-      dpv31[2][1][2] = -vet[0][0];
-      dpv31[2][2][2] =  0.0;
-
-      // derivatives respect to the second neighbor, atom l
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dpv31[id][ip][1] = 0.0;
-        }
-      }
-
-      pv23[0] = vet[1][1]*vet[2][2] - vet[2][1]*vet[1][2];
-      pv23[1] = vet[1][2]*vet[2][0] - vet[2][2]*vet[1][0];
-      pv23[2] = vet[1][0]*vet[2][1] - vet[2][0]*vet[1][1];
-      // derivatives respect to the second neighbor, atom k
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dpv23[id][ip][0] = 0.0;
-        }
-      }
-      // derivatives respect to the second neighbor, atom l
-      dpv23[0][0][1] =  0.0;
-      dpv23[0][1][1] =  vet[2][2];
-      dpv23[0][2][1] = -vet[2][1];
-      dpv23[1][0][1] = -vet[2][2];
-      dpv23[1][1][1] =  0.0;
-      dpv23[1][2][1] =  vet[2][0];
-      dpv23[2][0][1] =  vet[2][1];
-      dpv23[2][1][1] = -vet[2][0];
-      dpv23[2][2][1] =  0.0;
-      // derivatives respect to the third neighbor, atom n
-      dpv23[0][0][2] =  0.0;
-      dpv23[0][1][2] = -vet[1][2];
-      dpv23[0][2][2] =  vet[1][1];
-      dpv23[1][0][2] =  vet[1][2];
-      dpv23[1][1][2] =  0.0;
-      dpv23[1][2][2] = -vet[1][0];
-      dpv23[2][0][2] = -vet[1][1];
-      dpv23[2][1][2] =  vet[1][0];
-      dpv23[2][2][2] =  0.0;
-
-//############################################################################################
-      // average the normal vectors by using the 3 neighboring planes
-      n1[0] = (pv12[0] + pv31[0] + pv23[0])/cont;
-      n1[1] = (pv12[1] + pv31[1] + pv23[1])/cont;
-      n1[2] = (pv12[2] + pv31[2] + pv23[2])/cont;
-      // the magnitude of the normal vector
-      nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
-      nn = sqrt(nn2);
-      if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero");
-      // the unit normal vector
-      normal[i][0] = n1[0]/nn;
-      normal[i][1] = n1[1]/nn;
-      normal[i][2] = n1[2]/nn;
-
-      // for the central atoms, dnormdri is always zero
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dnormdri[id][ip][i] = 0.0;
-        }
-      } // end of derivatives of normals respect to atom i
-
-      // derivatives of non-normalized normal vector, dn1:3x3x3 array
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          for (m = 0; m < 3; m++){
-            dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m])/cont;
-          }
-        }
-      }
-      // derivatives of nn, dnn:3x3 vector
-      // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
-      // r[id][m]: the id's component of atom m
-      for (m = 0; m < 3; m++){
-        for (id = 0; id < 3; id++){
-          dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
-        }
-      }
-      // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
-      // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
-      for (m = 0; m < 3; m++){
-        for (id = 0; id < 3; id++){
-          for (ip = 0; ip < 3; ip++){
-            dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
-          }
-        }
-      }
-    }
-    else {
-      error->one(FLERR,"There are too many neighbors for calculating normals");
-    }
-
-//##############################################################################################
-  }
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairKolmogorovCrespiFull::init_style()
-{
-  if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style kolmolgorov/crespi/full requires newton pair on");
-  if (!atom->molecule_flag)
-    error->all(FLERR,"Pair style kolmolgorov/crespi/full requires atom attribute molecule");
-
-  // need a full neighbor list, including neighbors of ghosts
-
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->half = 0;
-  neighbor->requests[irequest]->full = 1;
-  neighbor->requests[irequest]->ghost = 1;
-
-  // local KC neighbor list
-  // create pages if first time or if neighbor pgsize/oneatom has changed
-
-  int create = 0;
-  if (ipage == NULL) create = 1;
-  if (pgsize != neighbor->pgsize) create = 1;
-  if (oneatom != neighbor->oneatom) create = 1;
-
-  if (create) {
-    delete [] ipage;
-    pgsize = neighbor->pgsize;
-    oneatom = neighbor->oneatom;
-
-    int nmypage= comm->nthreads;
-    ipage = new MyPage<int>[nmypage];
-    for (int i = 0; i < nmypage; i++)
-      ipage[i].init(oneatom,pgsize,PGDELTA);
-  }
-}
-
-
-/* ----------------------------------------------------------------------
- create neighbor list from main neighbor list for calculating the normals
-------------------------------------------------------------------------- */
-
-void PairKolmogorovCrespiFull::KC_neigh()
-{
-  int i,j,ii,jj,n,allnum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-  int *neighptr;
-
-  double **x = atom->x;
-  int *type = atom->type;
-
-  if (atom->nmax > maxlocal) {
-    maxlocal = atom->nmax;
-    memory->destroy(KC_numneigh);
-    memory->sfree(KC_firstneigh);
-    memory->create(KC_numneigh,maxlocal,"KolmogorovCrespiFull:numneigh");
-    KC_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),
-                                             "KolmogorovCrespiFull:firstneigh");
-  }
-
-  allnum = list->inum + list->gnum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // store all KC neighs of owned and ghost atoms
-  // scan full neighbor list of I
-
-  ipage->reset();
-
-  for (ii = 0; ii < allnum; ii++) {
-    i = ilist[ii];
-
-    n = 0;
-    neighptr = ipage->vget();
-
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = map[type[i]];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-      jtype = map[type[j]];
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      if (rsq != 0 && rsq < cutKCsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) {
-        neighptr[n++] = j;
-      }
-    }
-
-    KC_firstneigh[i] = neighptr;
-    KC_numneigh[i] = n;
-    if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration");
-    ipage->vgot(n);
-    if (ipage->status())
-      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-  }
-}
-
-
 /* ----------------------------------------------------------------------
    allocate all arrays
 ------------------------------------------------------------------------- */
@@ -1033,6 +388,722 @@ void PairKolmogorovCrespiFull::read_file(char *filename)
   delete [] words;
 }
 
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairKolmogorovCrespiFull::init_style()
+{
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style kolmolgorov/crespi/full requires newton pair on");
+  if (!atom->molecule_flag)
+    error->all(FLERR,"Pair style kolmolgorov/crespi/full requires atom attribute molecule");
+
+  // need a full neighbor list, including neighbors of ghosts
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  neighbor->requests[irequest]->ghost = 1;
+
+  // local KC neighbor list
+  // create pages if first time or if neighbor pgsize/oneatom has changed
+
+  int create = 0;
+  if (ipage == NULL) create = 1;
+  if (pgsize != neighbor->pgsize) create = 1;
+  if (oneatom != neighbor->oneatom) create = 1;
+
+  if (create) {
+    delete [] ipage;
+    pgsize = neighbor->pgsize;
+    oneatom = neighbor->oneatom;
+
+    int nmypage= comm->nthreads;
+    ipage = new MyPage<int>[nmypage];
+    for (int i = 0; i < nmypage; i++)
+      ipage[i].init(oneatom,pgsize,PGDELTA);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairKolmogorovCrespiFull::compute(int eflag, int vflag)
+{
+  ev_init(eflag,vflag);
+  pvector[0] = pvector[1] = 0.0;
+
+  // Build full neighbor list
+  KC_neigh();
+  // Calculate the normals and its derivatives
+  calc_normal();
+  // Calculate the van der Waals force and energy
+  calc_FvdW(eflag,vflag);
+  // Calculate the repulsive force and energy
+  calc_FRep(eflag,vflag);
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- 
+   van der Waals forces and energy
+------------------------------------------------------------------------- */
+
+void PairKolmogorovCrespiFull::calc_FvdW(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll;
+  tagint itag,jtag;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,r,Rcut,r2inv,r6inv,r8inv,Tap,dTap,Vkc,fsum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    itag = tag[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];
+      jtag = tag[j];
+
+      // two-body interactions from full neighbor list, skip half of them
+      if (itag > jtag) {
+        if ((itag+jtag) % 2 == 0) continue;
+      } else if (itag < jtag) {
+        if ((itag+jtag) % 2 == 1) continue;
+      } else {
+        if (x[j][2] < ztmp) continue;
+        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
+        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+      }
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      // only include the interation between different layers
+      if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) {
+
+        int iparam_ij = elem2param[map[itype]][map[jtype]];
+        Param& p = params[iparam_ij];
+
+        r = sqrt(rsq);
+        r2inv = 1.0/rsq;
+        r6inv = r2inv*r2inv*r2inv;
+        r8inv = r6inv*r2inv;
+        // turn on/off taper function
+        if (tap_flag) {
+          Rcut = sqrt(cutsq[itype][jtype]);
+          Tap = calc_Tap(r,Rcut);
+          dTap = calc_dTap(r,Rcut);
+        } else {Tap = 1.0; dTap = 0.0;}
+
+	Vkc = -p.A*p.z06*r6inv;
+
+        // derivatives
+        fpair = -6.0*p.A*p.z06*r8inv;
+	fsum = fpair*Tap - Vkc*dTap/r;
+
+        f[i][0] += fsum*delx;
+        f[i][1] += fsum*dely;
+        f[i][2] += fsum*delz;
+        f[j][0] -= fsum*delx;
+        f[j][1] -= fsum*dely;
+        f[j][2] -= fsum*delz;
+
+        if (eflag) pvector[0] += evdwl = Vkc*Tap;
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fsum,delx,dely,delz);
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- 
+   Repulsive forces and energy
+------------------------------------------------------------------------- */
+
+void PairKolmogorovCrespiFull::calc_FRep(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype,k,kk;
+  double prodnorm1,fkcx,fkcy,fkcz;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1;
+  double rsq,r,rhosq1,exp0,exp1,r2inv,r6inv,r8inv,Tap,dTap,Vkc;
+  double frho_ij,sumC1,sumC11,sumCff,fsum,rho_ij;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *KC_neighs_i,*KC_neighs_j;
+
+  evdwl = 0.0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+  double dprodnorm1[3] = {0.0, 0.0, 0.0};
+  double fp1[3] = {0.0, 0.0, 0.0};
+  double fprod1[3] = {0.0, 0.0, 0.0};
+  double delkj[3] = {0.0, 0.0, 0.0};
+  double fk[3] = {0.0, 0.0, 0.0};
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  //calculate exp(-lambda*(r-z0))*[epsilon/2 + f(rho_ij)]
+  // loop over neighbors of owned atoms
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    if (KC_numneigh[i] == -1) {
+      continue;
+    }
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      if (KC_numneigh[j] == -1) {
+        continue;
+      }
+      jtype = type[j];
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      // only include the interation between different layers
+      if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) {
+
+        int iparam_ij = elem2param[map[itype]][map[jtype]];
+        Param& p = params[iparam_ij];
+
+        r = sqrt(rsq);
+        r2inv = 1.0/rsq;
+        r6inv = r2inv*r2inv*r2inv;
+        r8inv = r2inv*r6inv;
+	// turn on/off taper function
+	if (tap_flag) {
+	  Tap = calc_Tap(r,sqrt(cutsq[itype][jtype]));
+	  dTap = calc_dTap(r,sqrt(cutsq[itype][jtype]));
+	} else {Tap = 1.0; dTap = 0.0;}
+
+        // Calculate the transverse distance
+        prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz;
+        rhosq1 = rsq - prodnorm1*prodnorm1;  // rho_ij
+        rho_ij = rhosq1*p.delta2inv; // (rho_ij/delta)^2
+
+        // store exponents
+        exp0 = exp(-p.lambda*(r-p.z0));
+        exp1 = exp(-rho_ij);
+
+        sumC1 = p.C0 + p.C2*rho_ij + p.C4*rho_ij*rho_ij;
+        sumC11 = (p.C2 + 2.0*p.C4*rho_ij)*p.delta2inv;
+        frho_ij = exp1*sumC1;
+        sumCff = 0.5*p.C + frho_ij;
+	Vkc = exp0*sumCff;
+
+        // derivatives
+        fpair =  p.lambda*exp0/r*sumCff;
+        fpair1 = 2.0*exp0*exp1*(p.delta2inv*sumC1 - sumC11);
+        fsum = fpair + fpair1;
+        // derivatives of the product of rij and ni, the result is a vector
+        dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz;
+        dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz;
+        dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz;
+        fp1[0] = prodnorm1*normal[i][0]*fpair1;
+        fp1[1] = prodnorm1*normal[i][1]*fpair1;
+        fp1[2] = prodnorm1*normal[i][2]*fpair1;
+        fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1;
+        fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1;
+        fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1;
+        fkcx = (delx*fsum - fp1[0])*Tap - Vkc*dTap*delx/r;
+        fkcy = (dely*fsum - fp1[1])*Tap - Vkc*dTap*dely/r;
+        fkcz = (delz*fsum - fp1[2])*Tap - Vkc*dTap*delz/r;
+
+        f[i][0] += fkcx - fprod1[0]*Tap;
+        f[i][1] += fkcy - fprod1[1]*Tap;
+        f[i][2] += fkcz - fprod1[2]*Tap;
+        f[j][0] -= fkcx;
+        f[j][1] -= fkcy;
+        f[j][2] -= fkcz;
+
+	// calculate the forces acted on the neighbors of atom i from atom j
+	KC_neighs_i = KC_firstneigh[i];
+	for (kk = 0; kk < KC_numneigh[i]; kk++) {
+	  k = KC_neighs_i[kk];
+          if (k == i) continue;
+          // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i
+          dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz;
+          dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz;
+          dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz;
+          fk[0] = (-prodnorm1*dprodnorm1[0]*fpair1)*Tap;
+          fk[1] = (-prodnorm1*dprodnorm1[1]*fpair1)*Tap;
+          fk[2] = (-prodnorm1*dprodnorm1[2]*fpair1)*Tap;
+          f[k][0] += fk[0];
+          f[k][1] += fk[1];
+          f[k][2] += fk[2];
+          delkj[0] = x[k][0] - x[j][0];
+          delkj[1] = x[k][1] - x[j][1];
+          delkj[2] = x[k][2] - x[j][2];
+          if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delkj[0],delkj[1],delkj[2]);
+	}
+
+        if (eflag) {
+          if (tap_flag) pvector[1] += evdwl = Tap*Vkc;
+          else  pvector[1] += evdwl = Vkc - offset[itype][jtype];
+        }
+        if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0.0,fkcx,fkcy,fkcz,delx,dely,delz);
+      }
+    } // loop over jj
+  } // loop over ii
+}
+
+/* ----------------------------------------------------------------------
+ create neighbor list from main neighbor list for calculating the normals
+------------------------------------------------------------------------- */
+
+void PairKolmogorovCrespiFull::KC_neigh()
+{
+  int i,j,ii,jj,n,allnum,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *neighptr;
+
+  double **x = atom->x;
+  int *type = atom->type;
+
+  if (atom->nmax > maxlocal) {
+    maxlocal = atom->nmax;
+    memory->destroy(KC_numneigh);
+    memory->sfree(KC_firstneigh);
+    memory->create(KC_numneigh,maxlocal,"KolmogorovCrespiFull:numneigh");
+    KC_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),
+                                             "KolmogorovCrespiFull:firstneigh");
+  }
+
+  inum = list->inum;
+  allnum = list->inum + list->gnum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // store all KC neighs of owned and ghost atoms
+  // scan full neighbor list of I
+
+  ipage->reset();
+
+  for (ii = 0; ii < allnum; ii++) {
+    i = ilist[ii];
+
+    n = 0;
+    neighptr = ipage->vget();
+
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = map[type[i]];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = map[type[j]];
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq != 0 && rsq < cutKCsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) {
+        neighptr[n++] = j;
+      }
+    }
+
+    KC_firstneigh[i] = neighptr;
+    if (n == 3) {
+      KC_numneigh[i] = n;
+    }
+    else if (n < 3) {
+      if (i < inum) {
+        KC_numneigh[i] = n;
+      } else {
+        KC_numneigh[i] = -1;
+      }
+    }
+    else if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration");
+
+    ipage->vgot(n);
+    if (ipage->status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   Calculate the normals for each atom
+------------------------------------------------------------------------- */
+void PairKolmogorovCrespiFull::calc_normal()
+{
+  int i,j,ii,jj,inum,jnum;
+  int cont,id,ip,m;
+  double nn,xtp,ytp,ztp,delx,dely,delz,nn2;
+  int *ilist,*jlist;
+  double pv12[3],pv31[3],pv23[3],n1[3],dni[3],dnn[3][3],vet[3][3],dpvdri[3][3];
+  double dn1[3][3][3],dpv12[3][3][3],dpv23[3][3][3],dpv31[3][3][3];
+
+  double **x = atom->x;
+
+  // grow normal array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(normal);
+    memory->destroy(dnormal);
+    memory->destroy(dnormdri);
+    nmax = atom->nmax;
+    memory->create(normal,nmax,3,"KolmogorovCrespiFull:normal");
+    memory->create(dnormdri,3,3,nmax,"KolmogorovCrespiFull:dnormdri");
+    memory->create(dnormal,3,3,3,nmax,"KolmogorovCrespiFull:dnormal");
+  }
+
+  inum = list->inum;	
+  ilist = list->ilist;
+  //Calculate normals
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+
+    //   Initialize the arrays
+    for (id = 0; id < 3; id++){
+      pv12[id] = 0.0;
+      pv31[id] = 0.0;
+      pv23[id] = 0.0;
+      n1[id] = 0.0;
+      dni[id] = 0.0;
+      normal[i][id] = 0.0;
+      for (ip = 0; ip < 3; ip++){
+        vet[ip][id] = 0.0;
+        dnn[ip][id] = 0.0;
+        dpvdri[ip][id] = 0.0;
+        dnormdri[ip][id][i] = 0.0;
+        for (m = 0; m < 3; m++){
+          dpv12[ip][id][m] = 0.0;
+          dpv31[ip][id][m] = 0.0;
+          dpv23[ip][id][m] = 0.0;
+          dn1[ip][id][m] = 0.0;
+          dnormal[ip][id][m][i] = 0.0;
+        }
+      }
+    }
+
+    if (KC_numneigh[i] == -1) {
+      continue;
+    }
+    xtp = x[i][0];
+    ytp = x[i][1];
+    ztp = x[i][2];
+
+    cont = 0;
+    jlist = KC_firstneigh[i];
+    jnum = KC_numneigh[i];
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+
+      delx = x[j][0] - xtp;
+      dely = x[j][1] - ytp;
+      delz = x[j][2] - ztp;
+      vet[cont][0] = delx;
+      vet[cont][1] = dely;
+      vet[cont][2] = delz;
+      cont++;
+    }
+
+    if (cont <= 1) {
+      normal[i][0] = 0.0;
+      normal[i][1] = 0.0;
+      normal[i][2] = 1.0;
+      // derivatives of normal vector is zero
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dnormdri[id][ip][i] = 0.0;
+          for (m = 0; m < 3; m++){
+            dnormal[id][ip][m][i] = 0.0;
+          }
+        }
+      }
+    }
+    else if (cont == 2) {
+      // for the atoms at the edge who has only two neighbor atoms
+      pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
+      pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
+      pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
+      dpvdri[0][0] = 0.0;
+      dpvdri[0][1] = vet[0][2]-vet[1][2];
+      dpvdri[0][2] = vet[1][1]-vet[0][1];
+      dpvdri[1][0] = vet[1][2]-vet[0][2];
+      dpvdri[1][1] = 0.0;
+      dpvdri[1][2] = vet[0][0]-vet[1][0];
+      dpvdri[2][0] = vet[0][1]-vet[1][1];
+      dpvdri[2][1] = vet[1][0]-vet[0][0];
+      dpvdri[2][2] = 0.0;
+
+      // derivatives respect to the first neighbor, atom k
+      dpv12[0][0][0] =  0.0;
+      dpv12[0][1][0] =  vet[1][2];
+      dpv12[0][2][0] = -vet[1][1];
+      dpv12[1][0][0] = -vet[1][2];
+      dpv12[1][1][0] =  0.0;
+      dpv12[1][2][0] =  vet[1][0];
+      dpv12[2][0][0] =  vet[1][1];
+      dpv12[2][1][0] = -vet[1][0];
+      dpv12[2][2][0] =  0.0;
+
+      // derivatives respect to the second neighbor, atom l
+      dpv12[0][0][1] =  0.0;
+      dpv12[0][1][1] = -vet[0][2];
+      dpv12[0][2][1] =  vet[0][1];
+      dpv12[1][0][1] =  vet[0][2];
+      dpv12[1][1][1] =  0.0;
+      dpv12[1][2][1] = -vet[0][0];
+      dpv12[2][0][1] = -vet[0][1];
+      dpv12[2][1][1] =  vet[0][0];
+      dpv12[2][2][1] =  0.0;
+
+      // derivatives respect to the third neighbor, atom n
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dpv12[id][ip][2] = 0.0;
+        }
+      }
+
+      n1[0] = pv12[0];
+      n1[1] = pv12[1];
+      n1[2] = pv12[2];
+      // the magnitude of the normal vector
+      nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
+      nn = sqrt(nn2);
+      if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero");
+      // the unit normal vector
+      normal[i][0] = n1[0]/nn;
+      normal[i][1] = n1[1]/nn;
+      normal[i][2] = n1[2]/nn;
+      // derivatives of nn, dnn:3x1 vector
+      dni[0] = (n1[0]*dpvdri[0][0] + n1[1]*dpvdri[1][0] + n1[2]*dpvdri[2][0])/nn;
+      dni[1] = (n1[0]*dpvdri[0][1] + n1[1]*dpvdri[1][1] + n1[2]*dpvdri[2][1])/nn;
+      dni[2] = (n1[0]*dpvdri[0][2] + n1[1]*dpvdri[1][2] + n1[2]*dpvdri[2][2])/nn;
+      // derivatives of unit vector ni respect to ri, the result is 3x3 matrix
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dnormdri[id][ip][i] = dpvdri[id][ip]/nn - n1[id]*dni[ip]/nn2;
+        }
+      }
+
+      // derivatives of non-normalized normal vector, dn1:3x3x3 array
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          for (m = 0; m < 3; m++){
+            dn1[id][ip][m] = dpv12[id][ip][m];
+          }
+        }
+      }
+      // derivatives of nn, dnn:3x3 vector
+      // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
+      // r[id][m]: the id's component of atom m
+      for (m = 0; m < 3; m++){
+        for (id = 0; id < 3; id++){
+          dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
+        }
+      }
+      // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
+      // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
+      for (m = 0; m < 3; m++){
+        for (id = 0; id < 3; id++){
+          for (ip = 0; ip < 3; ip++){
+            dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
+          }
+        }
+      }
+    }
+//##############################################################################################
+
+    else if(cont == 3) {
+      // for the atoms at the edge who has only two neighbor atoms
+      pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
+      pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
+      pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
+      // derivatives respect to the first neighbor, atom k
+      dpv12[0][0][0] =  0.0;
+      dpv12[0][1][0] =  vet[1][2];
+      dpv12[0][2][0] = -vet[1][1];
+      dpv12[1][0][0] = -vet[1][2];
+      dpv12[1][1][0] =  0.0;
+      dpv12[1][2][0] =  vet[1][0];
+      dpv12[2][0][0] =  vet[1][1];
+      dpv12[2][1][0] = -vet[1][0];
+      dpv12[2][2][0] =  0.0;
+      // derivatives respect to the second neighbor, atom l
+      dpv12[0][0][1] =  0.0;
+      dpv12[0][1][1] = -vet[0][2];
+      dpv12[0][2][1] =  vet[0][1];
+      dpv12[1][0][1] =  vet[0][2];
+      dpv12[1][1][1] =  0.0;
+      dpv12[1][2][1] = -vet[0][0];
+      dpv12[2][0][1] = -vet[0][1];
+      dpv12[2][1][1] =  vet[0][0];
+      dpv12[2][2][1] =  0.0;
+
+      // derivatives respect to the third neighbor, atom n
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dpv12[id][ip][2] = 0.0;
+        }
+      }
+
+      pv31[0] = vet[2][1]*vet[0][2] - vet[0][1]*vet[2][2];
+      pv31[1] = vet[2][2]*vet[0][0] - vet[0][2]*vet[2][0];
+      pv31[2] = vet[2][0]*vet[0][1] - vet[0][0]*vet[2][1];
+      // derivatives respect to the first neighbor, atom k
+      dpv31[0][0][0] =  0.0;
+      dpv31[0][1][0] = -vet[2][2];
+      dpv31[0][2][0] =  vet[2][1];
+      dpv31[1][0][0] =  vet[2][2];
+      dpv31[1][1][0] =  0.0;
+      dpv31[1][2][0] = -vet[2][0];
+      dpv31[2][0][0] = -vet[2][1];
+      dpv31[2][1][0] =  vet[2][0];
+      dpv31[2][2][0] =  0.0;
+      // derivatives respect to the third neighbor, atom n
+      dpv31[0][0][2] =  0.0;
+      dpv31[0][1][2] =  vet[0][2];
+      dpv31[0][2][2] = -vet[0][1];
+      // derivatives of pv13[1] to rn
+      dpv31[1][0][2] = -vet[0][2];
+      dpv31[1][1][2] =  0.0;
+      dpv31[1][2][2] =  vet[0][0];
+      // derivatives of pv13[2] to rn
+      dpv31[2][0][2] =  vet[0][1];
+      dpv31[2][1][2] = -vet[0][0];
+      dpv31[2][2][2] =  0.0;
+
+      // derivatives respect to the second neighbor, atom l
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dpv31[id][ip][1] = 0.0;
+        }
+      }
+
+      pv23[0] = vet[1][1]*vet[2][2] - vet[2][1]*vet[1][2];
+      pv23[1] = vet[1][2]*vet[2][0] - vet[2][2]*vet[1][0];
+      pv23[2] = vet[1][0]*vet[2][1] - vet[2][0]*vet[1][1];
+      // derivatives respect to the second neighbor, atom k
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dpv23[id][ip][0] = 0.0;
+        }
+      }
+      // derivatives respect to the second neighbor, atom l
+      dpv23[0][0][1] =  0.0;
+      dpv23[0][1][1] =  vet[2][2];
+      dpv23[0][2][1] = -vet[2][1];
+      dpv23[1][0][1] = -vet[2][2];
+      dpv23[1][1][1] =  0.0;
+      dpv23[1][2][1] =  vet[2][0];
+      dpv23[2][0][1] =  vet[2][1];
+      dpv23[2][1][1] = -vet[2][0];
+      dpv23[2][2][1] =  0.0;
+      // derivatives respect to the third neighbor, atom n
+      dpv23[0][0][2] =  0.0;
+      dpv23[0][1][2] = -vet[1][2];
+      dpv23[0][2][2] =  vet[1][1];
+      dpv23[1][0][2] =  vet[1][2];
+      dpv23[1][1][2] =  0.0;
+      dpv23[1][2][2] = -vet[1][0];
+      dpv23[2][0][2] = -vet[1][1];
+      dpv23[2][1][2] =  vet[1][0];
+      dpv23[2][2][2] =  0.0;
+
+//############################################################################################
+      // average the normal vectors by using the 3 neighboring planes
+      n1[0] = (pv12[0] + pv31[0] + pv23[0])/cont;
+      n1[1] = (pv12[1] + pv31[1] + pv23[1])/cont;
+      n1[2] = (pv12[2] + pv31[2] + pv23[2])/cont;
+      // the magnitude of the normal vector
+      nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
+      nn = sqrt(nn2);
+      if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero");
+      // the unit normal vector
+      normal[i][0] = n1[0]/nn;
+      normal[i][1] = n1[1]/nn;
+      normal[i][2] = n1[2]/nn;
+
+      // for the central atoms, dnormdri is always zero
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dnormdri[id][ip][i] = 0.0;
+        }
+      } // end of derivatives of normals respect to atom i
+
+      // derivatives of non-normalized normal vector, dn1:3x3x3 array
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          for (m = 0; m < 3; m++){
+            dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m])/cont;
+          }
+        }
+      }
+      // derivatives of nn, dnn:3x3 vector
+      // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
+      // r[id][m]: the id's component of atom m
+      for (m = 0; m < 3; m++){
+        for (id = 0; id < 3; id++){
+          dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
+        }
+      }
+      // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
+      // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
+      for (m = 0; m < 3; m++){
+        for (id = 0; id < 3; id++){
+          for (ip = 0; ip < 3; ip++){
+            dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
+          }
+        }
+      }
+    }
+    else {
+      error->one(FLERR,"There are too many neighbors for calculating normals");
+    }
+
+//##############################################################################################
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 double PairKolmogorovCrespiFull::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
@@ -1066,69 +1137,3 @@ double PairKolmogorovCrespiFull::single(int /*i*/, int /*j*/, int itype, int jty
   else philj = Vkc - offset[itype][jtype];
   return factor_lj*philj;
 }
-
-/* ---------------------------------------------------------------------- */
-
-int PairKolmogorovCrespiFull::pack_forward_comm(int n, int *list, double *buf,
-                               int /*pbc_flag*/, int * /*pbc*/)
-{
-  int i,j,m,l,ip,id;
-
-  m = 0;
-  for (i = 0; i < n; i++) {
-    j = list[i];
-    buf[m++] = normal[j][0];
-    buf[m++] = normal[j][1];
-    buf[m++] = normal[j][2];
-    buf[m++] = dnormdri[0][0][j];
-    buf[m++] = dnormdri[0][1][j];
-    buf[m++] = dnormdri[0][2][j];
-    buf[m++] = dnormdri[1][0][j];
-    buf[m++] = dnormdri[1][1][j];
-    buf[m++] = dnormdri[1][2][j];
-    buf[m++] = dnormdri[2][0][j];
-    buf[m++] = dnormdri[2][1][j];
-    buf[m++] = dnormdri[2][2][j];
-    for (l = 0; l < 3; l++){
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-	  buf[m++] = dnormal[id][ip][l][j];
-        }
-      }
-    }
-  }
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairKolmogorovCrespiFull::unpack_forward_comm(int n, int first, double *buf)
-{
-  int i,m,last,l,ip,id;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
-    normal[i][0] = buf[m++];
-    normal[i][1] = buf[m++];
-    normal[i][2] = buf[m++];
-    dnormdri[0][0][i] = buf[m++];
-    dnormdri[0][1][i] = buf[m++];
-    dnormdri[0][2][i] = buf[m++];
-    dnormdri[1][0][i] = buf[m++];
-    dnormdri[1][1][i] = buf[m++];
-    dnormdri[1][2][i] = buf[m++];
-    dnormdri[2][0][i] = buf[m++];
-    dnormdri[2][1][i] = buf[m++];
-    dnormdri[2][2][i] = buf[m++];
-    for (l = 0; l < 3; l++){
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-	  dnormal[id][ip][l][i] = buf[m++];
-        }
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.h b/src/USER-MISC/pair_kolmogorov_crespi_full.h
index 68dede0dd5..81ab1984da 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.h
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.h
@@ -21,6 +21,8 @@ PairStyle(kolmogorov/crespi/full,PairKolmogorovCrespiFull)
 #define LMP_PAIR_KolmogorovCrespi_FULL_H
 
 #include "pair.h"
+#include "my_page.h"
+#include <cmath>
 
 namespace LAMMPS_NS {
 
@@ -34,9 +36,10 @@ class PairKolmogorovCrespiFull : public Pair {
   void coeff(int, char **);
   double init_one(int, int);
   void init_style();
+  void KC_neigh();
   void calc_normal();
-  int pack_forward_comm(int, int *, double *, int, int *);
-  void unpack_forward_comm(int, int, double *);
+  void calc_FRep(int, int);
+  void calc_FvdW(int, int);
   double single(int, int, int, int, double, double, double, double &);
 
  protected:
@@ -75,7 +78,6 @@ class PairKolmogorovCrespiFull : public Pair {
 
   void read_file( char * );
   void allocate();
-  void KC_neigh();
 
 
   /* ----Calculate the long-range cutoff term */

From 76bac4cedce4d8021781636d33425716b01d6dc8 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Thu, 1 Aug 2019 16:39:42 +0300
Subject: [PATCH 631/760] Fix communication bug of ILP

---
 .../Bi_gr_AB_stack_2L_noH.data                | 1372 +++++++++++++++++
 .../USER/misc/kolmogorov_crespi_full/CH.KC    |    1 +
 .../misc/kolmogorov_crespi_full/CH_taper.KC   |    1 +
 .../in.bilayer-graphene                       |   52 +-
 .../log.5Jun19.bilayer-graphene.icc.1         |  129 ++
 .../log.5Jun19.bilayer-graphene.icc.4         |  129 ++
 6 files changed, 1654 insertions(+), 30 deletions(-)
 create mode 100644 examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data
 create mode 120000 examples/USER/misc/kolmogorov_crespi_full/CH.KC
 create mode 120000 examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC
 create mode 100644 examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1
 create mode 100644 examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4

diff --git a/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data b/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data
new file mode 100644
index 0000000000..756123a6f1
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data
@@ -0,0 +1,1372 @@
+ Generate Bi-layer graphene
+
+   1360  atoms
+
+ 2 atom types
+
+    0.000000000000000  42.599999999999994 xlo xhi
+    0.000000000000000  41.811706494712695 ylo yhi
+    0.000000000000000 100.000000000000000 zlo zhi
+
+ Atoms
+
+          1         1         1   0.000000000000000   0.000000000000000   1.229756073373903   0.000000000000000
+          2         1         1   0.000000000000000   0.710000000000000   0.000000000000000   0.000000000000000
+          3         1         1   0.000000000000000   2.130000000000000   0.000000000000000   0.000000000000000
+          4         1         1   0.000000000000000   2.840000000000000   1.229756073373903   0.000000000000000
+          5         1         1   0.000000000000000   4.260000000000000   1.229756073373903   0.000000000000000
+          6         1         1   0.000000000000000   4.970000000000000   0.000000000000000   0.000000000000000
+          7         1         1   0.000000000000000   6.390000000000000   0.000000000000000   0.000000000000000
+          8         1         1   0.000000000000000   7.100000000000000   1.229756073373903   0.000000000000000
+          9         1         1   0.000000000000000   8.520000000000000   1.229756073373903   0.000000000000000
+         10         1         1   0.000000000000000   9.230000000000000   0.000000000000000   0.000000000000000
+         11         1         1   0.000000000000000  10.649999999999999   0.000000000000000   0.000000000000000
+         12         1         1   0.000000000000000  11.359999999999999   1.229756073373903   0.000000000000000
+         13         1         1   0.000000000000000  12.779999999999999   1.229756073373903   0.000000000000000
+         14         1         1   0.000000000000000  13.489999999999998   0.000000000000000   0.000000000000000
+         15         1         1   0.000000000000000  14.910000000000000   0.000000000000000   0.000000000000000
+         16         1         1   0.000000000000000  15.619999999999999   1.229756073373903   0.000000000000000
+         17         1         1   0.000000000000000  17.039999999999999   1.229756073373903   0.000000000000000
+         18         1         1   0.000000000000000  17.750000000000000   0.000000000000000   0.000000000000000
+         19         1         1   0.000000000000000  19.169999999999998   0.000000000000000   0.000000000000000
+         20         1         1   0.000000000000000  19.879999999999999   1.229756073373903   0.000000000000000
+         21         1         1   0.000000000000000  21.299999999999997   1.229756073373903   0.000000000000000
+         22         1         1   0.000000000000000  22.009999999999998   0.000000000000000   0.000000000000000
+         23         1         1   0.000000000000000  23.429999999999996   0.000000000000000   0.000000000000000
+         24         1         1   0.000000000000000  24.139999999999997   1.229756073373903   0.000000000000000
+         25         1         1   0.000000000000000  25.559999999999999   1.229756073373903   0.000000000000000
+         26         1         1   0.000000000000000  26.270000000000000   0.000000000000000   0.000000000000000
+         27         1         1   0.000000000000000  27.689999999999998   0.000000000000000   0.000000000000000
+         28         1         1   0.000000000000000  28.399999999999999   1.229756073373903   0.000000000000000
+         29         1         1   0.000000000000000  29.820000000000000   1.229756073373903   0.000000000000000
+         30         1         1   0.000000000000000  30.530000000000001   0.000000000000000   0.000000000000000
+         31         1         1   0.000000000000000  31.949999999999999   0.000000000000000   0.000000000000000
+         32         1         1   0.000000000000000  32.659999999999997   1.229756073373903   0.000000000000000
+         33         1         1   0.000000000000000  34.079999999999998   1.229756073373903   0.000000000000000
+         34         1         1   0.000000000000000  34.789999999999999   0.000000000000000   0.000000000000000
+         35         1         1   0.000000000000000  36.210000000000001   0.000000000000000   0.000000000000000
+         36         1         1   0.000000000000000  36.920000000000002   1.229756073373903   0.000000000000000
+         37         1         1   0.000000000000000  38.339999999999996   1.229756073373903   0.000000000000000
+         38         1         1   0.000000000000000  39.049999999999997   0.000000000000000   0.000000000000000
+         39         1         1   0.000000000000000  40.469999999999999   0.000000000000000   0.000000000000000
+         40         1         1   0.000000000000000  41.179999999999993   1.229756073373903   0.000000000000000
+         41         1         1   0.000000000000000   0.000000000000000   3.689268220121709   0.000000000000000
+         42         1         1   0.000000000000000   0.710000000000000   2.459512146747806   0.000000000000000
+         43         1         1   0.000000000000000   2.130000000000000   2.459512146747806   0.000000000000000
+         44         1         1   0.000000000000000   2.840000000000000   3.689268220121709   0.000000000000000
+         45         1         1   0.000000000000000   4.260000000000000   3.689268220121709   0.000000000000000
+         46         1         1   0.000000000000000   4.970000000000000   2.459512146747806   0.000000000000000
+         47         1         1   0.000000000000000   6.390000000000000   2.459512146747806   0.000000000000000
+         48         1         1   0.000000000000000   7.100000000000000   3.689268220121709   0.000000000000000
+         49         1         1   0.000000000000000   8.520000000000000   3.689268220121709   0.000000000000000
+         50         1         1   0.000000000000000   9.230000000000000   2.459512146747806   0.000000000000000
+         51         1         1   0.000000000000000  10.649999999999999   2.459512146747806   0.000000000000000
+         52         1         1   0.000000000000000  11.359999999999999   3.689268220121709   0.000000000000000
+         53         1         1   0.000000000000000  12.779999999999999   3.689268220121709   0.000000000000000
+         54         1         1   0.000000000000000  13.489999999999998   2.459512146747806   0.000000000000000
+         55         1         1   0.000000000000000  14.910000000000000   2.459512146747806   0.000000000000000
+         56         1         1   0.000000000000000  15.619999999999999   3.689268220121709   0.000000000000000
+         57         1         1   0.000000000000000  17.039999999999999   3.689268220121709   0.000000000000000
+         58         1         1   0.000000000000000  17.750000000000000   2.459512146747806   0.000000000000000
+         59         1         1   0.000000000000000  19.169999999999998   2.459512146747806   0.000000000000000
+         60         1         1   0.000000000000000  19.879999999999999   3.689268220121709   0.000000000000000
+         61         1         1   0.000000000000000  21.299999999999997   3.689268220121709   0.000000000000000
+         62         1         1   0.000000000000000  22.009999999999998   2.459512146747806   0.000000000000000
+         63         1         1   0.000000000000000  23.429999999999996   2.459512146747806   0.000000000000000
+         64         1         1   0.000000000000000  24.139999999999997   3.689268220121709   0.000000000000000
+         65         1         1   0.000000000000000  25.559999999999999   3.689268220121709   0.000000000000000
+         66         1         1   0.000000000000000  26.270000000000000   2.459512146747806   0.000000000000000
+         67         1         1   0.000000000000000  27.689999999999998   2.459512146747806   0.000000000000000
+         68         1         1   0.000000000000000  28.399999999999999   3.689268220121709   0.000000000000000
+         69         1         1   0.000000000000000  29.820000000000000   3.689268220121709   0.000000000000000
+         70         1         1   0.000000000000000  30.530000000000001   2.459512146747806   0.000000000000000
+         71         1         1   0.000000000000000  31.949999999999999   2.459512146747806   0.000000000000000
+         72         1         1   0.000000000000000  32.659999999999997   3.689268220121709   0.000000000000000
+         73         1         1   0.000000000000000  34.079999999999998   3.689268220121709   0.000000000000000
+         74         1         1   0.000000000000000  34.789999999999999   2.459512146747806   0.000000000000000
+         75         1         1   0.000000000000000  36.210000000000001   2.459512146747806   0.000000000000000
+         76         1         1   0.000000000000000  36.920000000000002   3.689268220121709   0.000000000000000
+         77         1         1   0.000000000000000  38.339999999999996   3.689268220121709   0.000000000000000
+         78         1         1   0.000000000000000  39.049999999999997   2.459512146747806   0.000000000000000
+         79         1         1   0.000000000000000  40.469999999999999   2.459512146747806   0.000000000000000
+         80         1         1   0.000000000000000  41.179999999999993   3.689268220121709   0.000000000000000
+         81         1         1   0.000000000000000   0.000000000000000   6.148780366869514   0.000000000000000
+         82         1         1   0.000000000000000   0.710000000000000   4.919024293495611   0.000000000000000
+         83         1         1   0.000000000000000   2.130000000000000   4.919024293495611   0.000000000000000
+         84         1         1   0.000000000000000   2.840000000000000   6.148780366869514   0.000000000000000
+         85         1         1   0.000000000000000   4.260000000000000   6.148780366869514   0.000000000000000
+         86         1         1   0.000000000000000   4.970000000000000   4.919024293495611   0.000000000000000
+         87         1         1   0.000000000000000   6.390000000000000   4.919024293495611   0.000000000000000
+         88         1         1   0.000000000000000   7.100000000000000   6.148780366869514   0.000000000000000
+         89         1         1   0.000000000000000   8.520000000000000   6.148780366869514   0.000000000000000
+         90         1         1   0.000000000000000   9.230000000000000   4.919024293495611   0.000000000000000
+         91         1         1   0.000000000000000  10.649999999999999   4.919024293495611   0.000000000000000
+         92         1         1   0.000000000000000  11.359999999999999   6.148780366869514   0.000000000000000
+         93         1         1   0.000000000000000  12.779999999999999   6.148780366869514   0.000000000000000
+         94         1         1   0.000000000000000  13.489999999999998   4.919024293495611   0.000000000000000
+         95         1         1   0.000000000000000  14.910000000000000   4.919024293495611   0.000000000000000
+         96         1         1   0.000000000000000  15.619999999999999   6.148780366869514   0.000000000000000
+         97         1         1   0.000000000000000  17.039999999999999   6.148780366869514   0.000000000000000
+         98         1         1   0.000000000000000  17.750000000000000   4.919024293495611   0.000000000000000
+         99         1         1   0.000000000000000  19.169999999999998   4.919024293495611   0.000000000000000
+        100         1         1   0.000000000000000  19.879999999999999   6.148780366869514   0.000000000000000
+        101         1         1   0.000000000000000  21.299999999999997   6.148780366869514   0.000000000000000
+        102         1         1   0.000000000000000  22.009999999999998   4.919024293495611   0.000000000000000
+        103         1         1   0.000000000000000  23.429999999999996   4.919024293495611   0.000000000000000
+        104         1         1   0.000000000000000  24.139999999999997   6.148780366869514   0.000000000000000
+        105         1         1   0.000000000000000  25.559999999999999   6.148780366869514   0.000000000000000
+        106         1         1   0.000000000000000  26.270000000000000   4.919024293495611   0.000000000000000
+        107         1         1   0.000000000000000  27.689999999999998   4.919024293495611   0.000000000000000
+        108         1         1   0.000000000000000  28.399999999999999   6.148780366869514   0.000000000000000
+        109         1         1   0.000000000000000  29.820000000000000   6.148780366869514   0.000000000000000
+        110         1         1   0.000000000000000  30.530000000000001   4.919024293495611   0.000000000000000
+        111         1         1   0.000000000000000  31.949999999999999   4.919024293495611   0.000000000000000
+        112         1         1   0.000000000000000  32.659999999999997   6.148780366869514   0.000000000000000
+        113         1         1   0.000000000000000  34.079999999999998   6.148780366869514   0.000000000000000
+        114         1         1   0.000000000000000  34.789999999999999   4.919024293495611   0.000000000000000
+        115         1         1   0.000000000000000  36.210000000000001   4.919024293495611   0.000000000000000
+        116         1         1   0.000000000000000  36.920000000000002   6.148780366869514   0.000000000000000
+        117         1         1   0.000000000000000  38.339999999999996   6.148780366869514   0.000000000000000
+        118         1         1   0.000000000000000  39.049999999999997   4.919024293495611   0.000000000000000
+        119         1         1   0.000000000000000  40.469999999999999   4.919024293495611   0.000000000000000
+        120         1         1   0.000000000000000  41.179999999999993   6.148780366869514   0.000000000000000
+        121         1         1   0.000000000000000   0.000000000000000   8.608292513617320   0.000000000000000
+        122         1         1   0.000000000000000   0.710000000000000   7.378536440243417   0.000000000000000
+        123         1         1   0.000000000000000   2.130000000000000   7.378536440243417   0.000000000000000
+        124         1         1   0.000000000000000   2.840000000000000   8.608292513617320   0.000000000000000
+        125         1         1   0.000000000000000   4.260000000000000   8.608292513617320   0.000000000000000
+        126         1         1   0.000000000000000   4.970000000000000   7.378536440243417   0.000000000000000
+        127         1         1   0.000000000000000   6.390000000000000   7.378536440243417   0.000000000000000
+        128         1         1   0.000000000000000   7.100000000000000   8.608292513617320   0.000000000000000
+        129         1         1   0.000000000000000   8.520000000000000   8.608292513617320   0.000000000000000
+        130         1         1   0.000000000000000   9.230000000000000   7.378536440243417   0.000000000000000
+        131         1         1   0.000000000000000  10.649999999999999   7.378536440243417   0.000000000000000
+        132         1         1   0.000000000000000  11.359999999999999   8.608292513617320   0.000000000000000
+        133         1         1   0.000000000000000  12.779999999999999   8.608292513617320   0.000000000000000
+        134         1         1   0.000000000000000  13.489999999999998   7.378536440243417   0.000000000000000
+        135         1         1   0.000000000000000  14.910000000000000   7.378536440243417   0.000000000000000
+        136         1         1   0.000000000000000  15.619999999999999   8.608292513617320   0.000000000000000
+        137         1         1   0.000000000000000  17.039999999999999   8.608292513617320   0.000000000000000
+        138         1         1   0.000000000000000  17.750000000000000   7.378536440243417   0.000000000000000
+        139         1         1   0.000000000000000  19.169999999999998   7.378536440243417   0.000000000000000
+        140         1         1   0.000000000000000  19.879999999999999   8.608292513617320   0.000000000000000
+        141         1         1   0.000000000000000  21.299999999999997   8.608292513617320   0.000000000000000
+        142         1         1   0.000000000000000  22.009999999999998   7.378536440243417   0.000000000000000
+        143         1         1   0.000000000000000  23.429999999999996   7.378536440243417   0.000000000000000
+        144         1         1   0.000000000000000  24.139999999999997   8.608292513617320   0.000000000000000
+        145         1         1   0.000000000000000  25.559999999999999   8.608292513617320   0.000000000000000
+        146         1         1   0.000000000000000  26.270000000000000   7.378536440243417   0.000000000000000
+        147         1         1   0.000000000000000  27.689999999999998   7.378536440243417   0.000000000000000
+        148         1         1   0.000000000000000  28.399999999999999   8.608292513617320   0.000000000000000
+        149         1         1   0.000000000000000  29.820000000000000   8.608292513617320   0.000000000000000
+        150         1         1   0.000000000000000  30.530000000000001   7.378536440243417   0.000000000000000
+        151         1         1   0.000000000000000  31.949999999999999   7.378536440243417   0.000000000000000
+        152         1         1   0.000000000000000  32.659999999999997   8.608292513617320   0.000000000000000
+        153         1         1   0.000000000000000  34.079999999999998   8.608292513617320   0.000000000000000
+        154         1         1   0.000000000000000  34.789999999999999   7.378536440243417   0.000000000000000
+        155         1         1   0.000000000000000  36.210000000000001   7.378536440243417   0.000000000000000
+        156         1         1   0.000000000000000  36.920000000000002   8.608292513617320   0.000000000000000
+        157         1         1   0.000000000000000  38.339999999999996   8.608292513617320   0.000000000000000
+        158         1         1   0.000000000000000  39.049999999999997   7.378536440243417   0.000000000000000
+        159         1         1   0.000000000000000  40.469999999999999   7.378536440243417   0.000000000000000
+        160         1         1   0.000000000000000  41.179999999999993   8.608292513617320   0.000000000000000
+        161         1         1   0.000000000000000   0.000000000000000  11.067804660365125   0.000000000000000
+        162         1         1   0.000000000000000   0.710000000000000   9.838048586991222   0.000000000000000
+        163         1         1   0.000000000000000   2.130000000000000   9.838048586991222   0.000000000000000
+        164         1         1   0.000000000000000   2.840000000000000  11.067804660365125   0.000000000000000
+        165         1         1   0.000000000000000   4.260000000000000  11.067804660365125   0.000000000000000
+        166         1         1   0.000000000000000   4.970000000000000   9.838048586991222   0.000000000000000
+        167         1         1   0.000000000000000   6.390000000000000   9.838048586991222   0.000000000000000
+        168         1         1   0.000000000000000   7.100000000000000  11.067804660365125   0.000000000000000
+        169         1         1   0.000000000000000   8.520000000000000  11.067804660365125   0.000000000000000
+        170         1         1   0.000000000000000   9.230000000000000   9.838048586991222   0.000000000000000
+        171         1         1   0.000000000000000  10.649999999999999   9.838048586991222   0.000000000000000
+        172         1         1   0.000000000000000  11.359999999999999  11.067804660365125   0.000000000000000
+        173         1         1   0.000000000000000  12.779999999999999  11.067804660365125   0.000000000000000
+        174         1         1   0.000000000000000  13.489999999999998   9.838048586991222   0.000000000000000
+        175         1         1   0.000000000000000  14.910000000000000   9.838048586991222   0.000000000000000
+        176         1         1   0.000000000000000  15.619999999999999  11.067804660365125   0.000000000000000
+        177         1         1   0.000000000000000  17.039999999999999  11.067804660365125   0.000000000000000
+        178         1         1   0.000000000000000  17.750000000000000   9.838048586991222   0.000000000000000
+        179         1         1   0.000000000000000  19.169999999999998   9.838048586991222   0.000000000000000
+        180         1         1   0.000000000000000  19.879999999999999  11.067804660365125   0.000000000000000
+        181         1         1   0.000000000000000  21.299999999999997  11.067804660365125   0.000000000000000
+        182         1         1   0.000000000000000  22.009999999999998   9.838048586991222   0.000000000000000
+        183         1         1   0.000000000000000  23.429999999999996   9.838048586991222   0.000000000000000
+        184         1         1   0.000000000000000  24.139999999999997  11.067804660365125   0.000000000000000
+        185         1         1   0.000000000000000  25.559999999999999  11.067804660365125   0.000000000000000
+        186         1         1   0.000000000000000  26.270000000000000   9.838048586991222   0.000000000000000
+        187         1         1   0.000000000000000  27.689999999999998   9.838048586991222   0.000000000000000
+        188         1         1   0.000000000000000  28.399999999999999  11.067804660365125   0.000000000000000
+        189         1         1   0.000000000000000  29.820000000000000  11.067804660365125   0.000000000000000
+        190         1         1   0.000000000000000  30.530000000000001   9.838048586991222   0.000000000000000
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+        195         1         1   0.000000000000000  36.210000000000001   9.838048586991222   0.000000000000000
+        196         1         1   0.000000000000000  36.920000000000002  11.067804660365125   0.000000000000000
+        197         1         1   0.000000000000000  38.339999999999996  11.067804660365125   0.000000000000000
+        198         1         1   0.000000000000000  39.049999999999997   9.838048586991222   0.000000000000000
+        199         1         1   0.000000000000000  40.469999999999999   9.838048586991222   0.000000000000000
+        200         1         1   0.000000000000000  41.179999999999993  11.067804660365125   0.000000000000000
+        201         1         1   0.000000000000000   0.000000000000000  13.527316807112930   0.000000000000000
+        202         1         1   0.000000000000000   0.710000000000000  12.297560733739028   0.000000000000000
+        203         1         1   0.000000000000000   2.130000000000000  12.297560733739028   0.000000000000000
+        204         1         1   0.000000000000000   2.840000000000000  13.527316807112930   0.000000000000000
+        205         1         1   0.000000000000000   4.260000000000000  13.527316807112930   0.000000000000000
+        206         1         1   0.000000000000000   4.970000000000000  12.297560733739028   0.000000000000000
+        207         1         1   0.000000000000000   6.390000000000000  12.297560733739028   0.000000000000000
+        208         1         1   0.000000000000000   7.100000000000000  13.527316807112930   0.000000000000000
+        209         1         1   0.000000000000000   8.520000000000000  13.527316807112930   0.000000000000000
+        210         1         1   0.000000000000000   9.230000000000000  12.297560733739028   0.000000000000000
+        211         1         1   0.000000000000000  10.649999999999999  12.297560733739028   0.000000000000000
+        212         1         1   0.000000000000000  11.359999999999999  13.527316807112930   0.000000000000000
+        213         1         1   0.000000000000000  12.779999999999999  13.527316807112930   0.000000000000000
+        214         1         1   0.000000000000000  13.489999999999998  12.297560733739028   0.000000000000000
+        215         1         1   0.000000000000000  14.910000000000000  12.297560733739028   0.000000000000000
+        216         1         1   0.000000000000000  15.619999999999999  13.527316807112930   0.000000000000000
+        217         1         1   0.000000000000000  17.039999999999999  13.527316807112930   0.000000000000000
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+       1344         2         2   0.000000000000000  25.559999999999995  40.581950421338796  3.3000000000000000
+       1345         2         2   0.000000000000000  26.979999999999997  40.581950421338796  3.3000000000000000
+       1346         2         2   0.000000000000000  27.689999999999998  39.352194347964890  3.3000000000000000
+       1347         2         2   0.000000000000000  29.109999999999999  39.352194347964890  3.3000000000000000
+       1348         2         2   0.000000000000000  29.820000000000000  40.581950421338796  3.3000000000000000
+       1349         2         2   0.000000000000000  31.240000000000002  40.581950421338796  3.3000000000000000
+       1350         2         2   0.000000000000000  31.950000000000003  39.352194347964890  3.3000000000000000
+       1351         2         2   0.000000000000000  33.369999999999997  39.352194347964890  3.3000000000000000
+       1352         2         2   0.000000000000000  34.079999999999998  40.581950421338796  3.3000000000000000
+       1353         2         2   0.000000000000000  35.500000000000000  40.581950421338796  3.3000000000000000
+       1354         2         2   0.000000000000000  36.210000000000001  39.352194347964890  3.3000000000000000
+       1355         2         2   0.000000000000000  37.630000000000003  39.352194347964890  3.3000000000000000
+       1356         2         2   0.000000000000000  38.340000000000003  40.581950421338796  3.3000000000000000
+       1357         2         2   0.000000000000000  39.759999999999998  40.581950421338796  3.3000000000000000
+       1358         2         2   0.000000000000000  40.469999999999999  39.352194347964890  3.3000000000000000
+       1359         2         2   0.000000000000000  41.890000000000001  39.352194347964890  3.3000000000000000
+       1360         2         2   0.000000000000000  42.599999999999994  40.581950421338796  3.3000000000000000
diff --git a/examples/USER/misc/kolmogorov_crespi_full/CH.KC b/examples/USER/misc/kolmogorov_crespi_full/CH.KC
new file mode 120000
index 0000000000..74f7f340e5
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_full/CH.KC
@@ -0,0 +1 @@
+../../../../potentials/CH.KC
\ No newline at end of file
diff --git a/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC b/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC
new file mode 120000
index 0000000000..2693646814
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC
@@ -0,0 +1 @@
+../../../../potentials/CH_taper.KC
\ No newline at end of file
diff --git a/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene
index c3e59337de..259604d953 100644
--- a/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene
+++ b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene
@@ -5,21 +5,22 @@ atom_style      full
 processors      * * 1     # domain decomposition over x and y
 
 # System and atom definition
-# we use 2 atom types so that inter- and intra-layer
+# we use different molecule ids for each layer of hBN
+# so that inter- and intra-layer
 # interactions can be specified separately
-# read lammps data file
-read_data       Bi_gr_AB_stack_2L_noH_300K.data
+
+read_data       Bi_gr_AB_stack_2L_noH.data
 mass            1 12.0107   # carbon mass (g/mole) | membrane
 mass            2 12.0107   # carbon mass (g/mole) | adsorbate
 # Separate atom groups
-group membrane  type 1
-group adsorbate type 2
+group		layer1 molecule 1
+group		layer2 molecule 2
 
 ######################## Potential defition ########################
-pair_style  hybrid/overlay  rebo  kolmogorov/crespi/full 16.0
+pair_style  hybrid/overlay  rebo  kolmogorov/crespi/full 16.0 1
 ####################################################################
-pair_coeff  * * rebo                     CH.rebo      NULL C  # chemical
-pair_coeff  * * kolmogorov/crespi/full   CC.KC-full     C    C  # long range
+pair_coeff  * * rebo               	 CH.rebo      C  C  # chemical
+pair_coeff  * * kolmogorov/crespi/full   CH_taper.KC  C  C  # long range
 ####################################################################
 # Neighbor update settings
 neighbor        2.0 bin
@@ -27,34 +28,25 @@ neigh_modify    every 1
 neigh_modify    delay 0
 neigh_modify    check yes
 
-# calculate the COM
-variable        adsxcom equal xcm(adsorbate,x)
-variable        adsycom equal xcm(adsorbate,y)
-variable        adszcom equal xcm(adsorbate,z)
-variable        adsvxcom equal vcm(adsorbate,x)
-variable        adsvycom equal vcm(adsorbate,y)
-variable        adsvzcom equal vcm(adsorbate,z)
-
 #### Simulation settings ####
-timestep  0.001
-fix       subf membrane setforce 0.0 0.0 0.0
-fix       thermostat all nve
+timestep	0.001
+velocity	all create 300.0 12345
 
-compute   0 all pair rebo
-compute   1 all pair kolmogorov/crespi/full
-variable  REBO     equal c_0
-variable  KC       equal c_1
+compute   	0 all pair rebo
+compute  	1 all pair kolmogorov/crespi/full
+variable  	REBO  equal c_0     # REBO energy
+variable  	KC    equal c_1     # total interlayer energy
+variable  	Evdw  equal c_1[1]  # attractive energy
+variable 	Erep  equal c_1[2]  # repulsive  energy
 
 ############################
 
 # Output
 thermo          100
-thermo_style    custom step etotal pe ke v_REBO v_KC temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
-thermo_modify   line one format float %.10f
-thermo_modify   flush yes norm no lost warn #ignore
-
-#dump            1 all custom 1000 traj.lammpstrj id mol type xu yu zu
-#dump_modify     1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+thermo_style    custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp
+thermo_modify   line one format float %.16f
+thermo_modify   flush yes norm no lost warn
 
 ###### Run molecular dynamics ######
-run 1000
+fix       	thermostat all nve
+run 	  	1000
diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1 b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1
new file mode 100644
index 0000000000..f400df565c
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1
@@ -0,0 +1,129 @@
+LAMMPS (5 Jun 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
+  using 1 OpenMP thread(s) per MPI task
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use different molecule ids for each layer of hBN
+# so that inter- and intra-layer
+# interactions can be specified separately
+
+read_data       Bi_gr_AB_stack_2L_noH.data
+  orthogonal box = (0 0 0) to (42.6 41.8117 100)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  1360 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000143357 secs
+  read_data CPU = 0.00128686 secs
+mass            1 12.0107   # carbon mass (g/mole) | membrane
+mass            2 12.0107   # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group		layer1 molecule 1
+680 atoms in group layer1
+group		layer2 molecule 2
+680 atoms in group layer2
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay  rebo  kolmogorov/crespi/full 16.0 1
+####################################################################
+pair_coeff  * * rebo               	 CH.rebo      C  C  # chemical
+Reading potential file CH.rebo with DATE: 2018-7-3
+pair_coeff  * * kolmogorov/crespi/full   CH_taper.KC  C  C  # long range
+####################################################################
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+
+#### Simulation settings ####
+timestep	0.001
+velocity	all create 300.0 12345
+
+compute   	0 all pair rebo
+compute  	1 all pair kolmogorov/crespi/full
+variable  	REBO  equal c_0     # REBO energy
+variable  	KC    equal c_1     # total interlayer energy
+variable  	Evdw  equal c_1[1]  # attractive energy
+variable 	Erep  equal c_1[2]  # repulsive  energy
+
+############################
+
+# Output
+thermo          100
+thermo_style    custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp
+thermo_modify   line one format float %.16f
+thermo_modify   flush yes norm no lost warn
+
+###### Run molecular dynamics ######
+fix       	thermostat all nve
+run 	  	1000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 5 5 12
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair rebo, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) pair kolmogorov/crespi/full, perpetual, copy from (1)
+      attributes: full, newton on, ghost
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 17.21 | 17.21 | 17.21 Mbytes
+Step CPU TotEng PotEng KinEng v_REBO v_KC v_Erep v_Evdw Temp 
+       0 0.0000000000000000 -10037.7640583248121402 -10090.4634194413119985 52.6993611164999436 -10057.1894932863488066 -33.2739261549639664 35.9559834316876348 -69.2299095866357561 299.9999999999996589 
+     100 5.3877589240437374 -10037.5122858156355505 -10065.4637593850693520 27.9514735694345475 -10032.2132655062632693 -33.2504938788055995 25.2100699045900747 -58.4605637833913789 159.1184768311149185 
+     200 10.7755050340201706 -10037.4414086674350983 -10061.6271012692632212 24.1856926018286202 -10028.9093252939674130 -32.7177759752951403 18.5366534598604176 -51.2544294351563394 137.6811336385792970 
+     300 16.1665089030284435 -10037.4824653300311184 -10064.2845326005663082 26.8020672705344225 -10030.9195389405322203 -33.3649936600345924 26.3639208740001152 -59.7289145340284122 152.5752876469470891 
+     400 21.5454839280573651 -10037.5105626329259394 -10064.8769084956420556 27.3663458627154164 -10031.8478821022799821 -33.0290263933626349 36.6142885774199272 -69.6433149707719963 155.7875386888538571 
+     500 26.9370588400634006 -10037.5010433785082569 -10064.8363209936451312 27.3352776151367571 -10031.4417172103931080 -33.3946037832518243 26.2980262321670750 -59.6926300154142595 155.6106774503846850 
+     600 32.4204196080099791 -10037.4817772372425679 -10064.1925798287738871 26.7108025915316247 -10031.4376178099264507 -32.7549620188478201 18.5745873777024606 -51.3295493965519327 152.0557480714992380 
+     700 37.8001567909959704 -10037.4834430268438155 -10064.1291975032218033 26.6457544763788299 -10030.8722888097800023 -33.2569086934421492 25.2322818106646771 -58.4891905041015008 151.6854507067418467 
+     800 43.1622281169984490 -10037.5047888097760733 -10064.8671187128948077 27.3623299031188978 -10031.9815058608437539 -32.8856128520517217 36.5236695083771536 -69.4092823604148350 155.7646771616279011 
+     900 48.5261204120470211 -10037.5068323940176924 -10065.3998155271074211 27.8929831330889542 -10032.1734374829957233 -33.2263780441125931 27.7314849391008309 -60.9578629832065317 158.7855101588076820 
+    1000 53.8888844919856638 -10037.4811494880468672 -10064.0099109142265661 26.5287614261789670 -10031.3325267421259923 -32.6773841721003464 18.9005970229871600 -51.5779811950879434 151.0194480396057202 
+Loop time of 53.8889 on 1 procs for 1000 steps with 1360 atoms
+
+Performance: 1.603 ns/day, 14.969 hours/ns, 18.557 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 53.836     | 53.836     | 53.836     |   0.0 | 99.90
+Bond    | 0.00043479 | 0.00043479 | 0.00043479 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.032452   | 0.032452   | 0.032452   |   0.0 |  0.06
+Output  | 0.00058326 | 0.00058326 | 0.00058326 |   0.0 |  0.00
+Modify  | 0.0094135  | 0.0094135  | 0.0094135  |   0.0 |  0.02
+Other   |            | 0.009815   |            |       |  0.02
+
+Nlocal:    1360 ave 1360 max 1360 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    7964 ave 7964 max 7964 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  1.037e+06 ave 1.037e+06 max 1.037e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1037000
+Ave neighs/atom = 762.5
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:54
diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4 b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4
new file mode 100644
index 0000000000..ebb2c8c3fa
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4
@@ -0,0 +1,129 @@
+LAMMPS (5 Jun 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
+  using 1 OpenMP thread(s) per MPI task
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use different molecule ids for each layer of hBN
+# so that inter- and intra-layer
+# interactions can be specified separately
+
+read_data       Bi_gr_AB_stack_2L_noH.data
+  orthogonal box = (0 0 0) to (42.6 41.8117 100)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  1360 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000245051 secs
+  read_data CPU = 0.00257704 secs
+mass            1 12.0107   # carbon mass (g/mole) | membrane
+mass            2 12.0107   # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group		layer1 molecule 1
+680 atoms in group layer1
+group		layer2 molecule 2
+680 atoms in group layer2
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay  rebo  kolmogorov/crespi/full 16.0 1
+####################################################################
+pair_coeff  * * rebo               	 CH.rebo      C  C  # chemical
+Reading potential file CH.rebo with DATE: 2018-7-3
+pair_coeff  * * kolmogorov/crespi/full   CH_taper.KC  C  C  # long range
+####################################################################
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+
+#### Simulation settings ####
+timestep	0.001
+velocity	all create 300.0 12345
+
+compute   	0 all pair rebo
+compute  	1 all pair kolmogorov/crespi/full
+variable  	REBO  equal c_0     # REBO energy
+variable  	KC    equal c_1     # total interlayer energy
+variable  	Evdw  equal c_1[1]  # attractive energy
+variable 	Erep  equal c_1[2]  # repulsive  energy
+
+############################
+
+# Output
+thermo          100
+thermo_style    custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp
+thermo_modify   line one format float %.16f
+thermo_modify   flush yes norm no lost warn
+
+###### Run molecular dynamics ######
+fix       	thermostat all nve
+run 	  	1000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 5 5 12
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair rebo, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) pair kolmogorov/crespi/full, perpetual, copy from (1)
+      attributes: full, newton on, ghost
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 9.878 | 9.878 | 9.878 Mbytes
+Step CPU TotEng PotEng KinEng v_REBO v_KC v_Erep v_Evdw Temp 
+       0 0.0000000000000000 -10037.7640583250176860 -10090.4634194415175443 52.6993611164999933 -10057.1894932866325689 -33.2739261548851388 35.9559834317043467 -69.2299095866038954 299.9999999999999432 
+     100 1.5180600649910048 -10037.5122858156355505 -10065.4637593850711710 27.9514735694348637 -10032.2132655062741833 -33.2504938787968172 25.2100699046001573 -58.4605637833912795 159.1184768311167090 
+     200 3.0089348420733586 -10037.4414086674296414 -10061.6271012692577642 24.1856926018279914 -10028.9093252939601371 -32.7177759752976272 18.5366534598677504 -51.2544294351567515 137.6811336385757158 
+     300 4.5315427089808509 -10037.4824653300020145 -10064.2845326005372044 26.8020672705348311 -10030.9195389405158494 -33.3649936600211205 26.3639208740115549 -59.7289145340278722 152.5752876469494197 
+     400 6.0353655620710924 -10037.5105626329095685 -10064.8769084956238657 27.3663458627148124 -10031.8478821022818011 -33.0290263933414394 36.6142885774347562 -69.6433149707726074 155.7875386888504181 
+     500 7.5396006110822782 -10037.5010433784900670 -10064.8363209936269413 27.3352776151361780 -10031.4417172103858320 -33.3946037832416351 26.2980262321774489 -59.6926300154146787 155.6106774503813881 
+     600 9.2617433650884777 -10037.4817772372534819 -10064.1925798287848011 26.7108025915320830 -10031.4376178099319077 -32.7549620188514226 18.5745873777100208 -51.3295493965524017 152.0557480715018528 
+     700 10.7484918619738892 -10037.4834430268347205 -10064.1291975032127084 26.6457544763787268 -10030.8722888097836403 -33.2569086934306739 25.2322818106757047 -58.4891905041008613 151.6854507067412499 
+     800 12.2509897360578179 -10037.5047888097869873 -10064.8671187129039026 27.3623299031166667 -10031.9815058608728577 -32.8856128520297801 36.5236695083899718 -69.4092823604150908 155.7646771616151966 
+     900 13.7584852169966325 -10037.5068323939758557 -10065.3998155270637653 27.8929831330881477 -10032.1734374829648004 -33.2263780440982259 27.7314849391120788 -60.9578629832060841 158.7855101588031062 
+    1000 15.2755981830414385 -10037.4811494880432292 -10064.0099109142211091 26.5287614261777058 -10031.3325267421205353 -32.6773841721017888 18.9005970229946634 -51.5779811950868776 151.0194480395985295 
+Loop time of 15.2757 on 4 procs for 1000 steps with 1360 atoms
+
+Performance: 5.656 ns/day, 4.243 hours/ns, 65.464 timesteps/s
+99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 13.985     | 14.446     | 14.823     |   7.9 | 94.57
+Bond    | 0.00040979 | 0.00042456 | 0.00046059 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.43692    | 0.81428    | 1.2749     |  33.2 |  5.33
+Output  | 0.00028016 | 0.00037143 | 0.00063561 |   0.0 |  0.00
+Modify  | 0.0045586  | 0.0046468  | 0.0047903  |   0.1 |  0.03
+Other   |            | 0.01041    |            |       |  0.07
+
+Nlocal:    340 ave 340 max 340 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    4628 ave 4628 max 4628 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  259250 ave 259250 max 259250 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1037000
+Ave neighs/atom = 762.5
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:15

From 5fe457667e31f52b772609f58e981ffff5adb93b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 11:19:39 -0400
Subject: [PATCH 632/760] restore showing references to potential files without
 pathnames

---
 doc/src/pair_ilp_graphene_hbn.txt       | 8 ++++----
 doc/src/pair_kolmogorov_crespi_full.txt | 6 +++---
 2 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt
index 0e8ac5e9c5..6d922e20f9 100644
--- a/doc/src/pair_ilp_graphene_hbn.txt
+++ b/doc/src/pair_ilp_graphene_hbn.txt
@@ -18,12 +18,12 @@ tap_flag = 0/1 to turn off/on the taper function :ul
 [Examples:]
 
 pair_style  hybrid/overlay ilp/graphene/hbn 16.0 1
-pair_coeff  * * ilp/graphene/hbn  ../potentials/BNCH.ILP B N C :pre
+pair_coeff  * * ilp/graphene/hbn  BNCH.ILP B N C :pre
 
 pair_style  hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
-pair_coeff  * * rebo              ../potentials/CH.rebo     NULL NULL C
-pair_coeff  * * tersoff           ../potentials/BNC.tersoff B    N    NULL
-pair_coeff  * * ilp/graphene/hbn  ../potentials/BNCH.ILP    B    N    C
+pair_coeff  * * rebo              CH.rebo     NULL NULL C
+pair_coeff  * * tersoff           BNC.tersoff B    N    NULL
+pair_coeff  * * ilp/graphene/hbn  BNCH.ILP    B    N    C
 pair_coeff  1 1 coul/shield 0.70
 pair_coeff  1 2 coul/shield 0.695
 pair_coeff  2 2 coul/shield 0.69 :pre
diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt
index bfadc33e30..5a2623ed89 100644
--- a/doc/src/pair_kolmogorov_crespi_full.txt
+++ b/doc/src/pair_kolmogorov_crespi_full.txt
@@ -19,11 +19,11 @@ tap_flag = 0/1 to turn off/on the taper function :ul
 
 pair_style hybrid/overlay kolmogorov/crespi/full 20.0 0
 pair_coeff * * none
-pair_coeff * * kolmogorov/crespi/full  ../potentials/CH.KC   C C :pre
+pair_coeff * * kolmogorov/crespi/full  CH.KC   C C :pre
 
 pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1
-pair_coeff * * rebo                    ../potentials/CH.rebo      C H
-pair_coeff * * kolmogorov/crespi/full  ../potentials/CH_taper.KC  C H :pre
+pair_coeff * * rebo                    CH.rebo      C H
+pair_coeff * * kolmogorov/crespi/full  CH_taper.KC  C H :pre
 
 [Description:]
 

From 2fe4a6490c771ca44c1973854241591236f976cc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 11:20:06 -0400
Subject: [PATCH 633/760] restore include file cleanup changes

---
 src/USER-MISC/pair_ilp_graphene_hbn.cpp       | 3 +--
 src/USER-MISC/pair_ilp_graphene_hbn.h         | 2 --
 src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 3 +--
 src/USER-MISC/pair_kolmogorov_crespi_full.h   | 2 --
 4 files changed, 2 insertions(+), 8 deletions(-)

diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
index a050f1f613..4741263603 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
@@ -20,12 +20,11 @@
    [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)]
 ------------------------------------------------------------------------- */
 
+#include "pair_ilp_graphene_hbn.h"
 #include <mpi.h>
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_ilp_graphene_hbn.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.h b/src/USER-MISC/pair_ilp_graphene_hbn.h
index 32bee4a10f..ec6146fa33 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.h
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.h
@@ -21,8 +21,6 @@ PairStyle(ilp/graphene/hbn,PairILPGrapheneHBN)
 #define LMP_PAIR_ILP_GRAPHENE_HBN_H
 
 #include "pair.h"
-#include "my_page.h"
-#include <cmath>
 
 namespace LAMMPS_NS {
 
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
index bfebb0c553..7bfbedfa1c 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
@@ -20,12 +20,11 @@
    [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)]
 ------------------------------------------------------------------------- */
 
+#include "pair_kolmogorov_crespi_full.h"
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
 #include <mpi.h>
-#include "pair_kolmogorov_crespi_full.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.h b/src/USER-MISC/pair_kolmogorov_crespi_full.h
index 81ab1984da..d2971e3fbc 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.h
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.h
@@ -21,8 +21,6 @@ PairStyle(kolmogorov/crespi/full,PairKolmogorovCrespiFull)
 #define LMP_PAIR_KolmogorovCrespi_FULL_H
 
 #include "pair.h"
-#include "my_page.h"
-#include <cmath>
 
 namespace LAMMPS_NS {
 

From 73d2b824bdb4826f000527d133ebf204d8fde30a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 13:31:13 -0400
Subject: [PATCH 634/760] fix compilation issue of library.cpp with exceptions
 enabled

---
 src/library.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/library.cpp b/src/library.cpp
index eabe5fd179..c8c2c24146 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -38,6 +38,10 @@
 #include "force.h"
 #include "info.h"
 
+#if defined(LAMMPS_EXCEPTIONS)
+#include "exceptions.h"
+#endif
+
 using namespace LAMMPS_NS;
 
 // ----------------------------------------------------------------------

From fa6a990536b8d3098f9699059ca5935ab66042bd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 13:31:52 -0400
Subject: [PATCH 635/760] reduce output precision to default and don't output
 per-step cpu time

---
 .../ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene    | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene
index 949de4b74c..0ef2787744 100644
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene
@@ -43,9 +43,8 @@ variable 	Erep  equal c_1[2]  # repulsive  energy
 
 # Output
 thermo          100
-thermo_style    custom step cpu etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp
-thermo_modify   line one format float %.16f
-thermo_modify   flush yes norm no lost warn
+thermo_style    custom step etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp
+thermo_modify   lost warn
 
 ###### Run molecular dynamics ######
 fix       	thermostat all nve

From 083841ab2a8b4acc5610e7b43202512ca3e0633f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 13:34:05 -0400
Subject: [PATCH 636/760] another compilation fix

---
 src/library.cpp | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/library.cpp b/src/library.cpp
index c8c2c24146..6e7a104270 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -810,7 +810,9 @@ void lammps_gather_atoms(void *ptr, char * /*name */,
   LAMMPS *lmp = (LAMMPS *) ptr;
 
   BEGIN_CAPTURE
-  lmp->error->all(FLERR,"Library function lammps_gather_atoms() not compatible with -DLAMMPS_BIGBIG");
+  {
+    lmp->error->all(FLERR,"Library function lammps_gather_atoms() not compatible with -DLAMMPS_BIGBIG");
+  }
   END_CAPTURE
 }
 #else

From 64b682b9f9f39a5c50aced907a5e8ff3880b8397 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 13:40:50 -0400
Subject: [PATCH 637/760] library compilation fix for clang with exceptions and
 -DLAMMPS_BIGBIG

---
 src/library.cpp | 23 ++++++++++++++++++-----
 1 file changed, 18 insertions(+), 5 deletions(-)

diff --git a/src/library.cpp b/src/library.cpp
index 6e7a104270..30b7c7c7ce 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -811,7 +811,8 @@ void lammps_gather_atoms(void *ptr, char * /*name */,
 
   BEGIN_CAPTURE
   {
-    lmp->error->all(FLERR,"Library function lammps_gather_atoms() not compatible with -DLAMMPS_BIGBIG");
+    lmp->error->all(FLERR,"Library function lammps_gather_atoms() "
+                    "is not compatible with -DLAMMPS_BIGBIG");
   }
   END_CAPTURE
 }
@@ -950,7 +951,10 @@ void lammps_gather_atoms_concat(void *ptr, char * /*name */,
   LAMMPS *lmp = (LAMMPS *) ptr;
 
   BEGIN_CAPTURE
-  lmp->error->all(FLERR,"Library function lammps_gather_atoms_concat() not compatible with -DLAMMPS_BIGBIG");
+  {
+    lmp->error->all(FLERR,"Library function lammps_gather_atoms_concat() "
+                    "is not compatible with -DLAMMPS_BIGBIG");
+  }
   END_CAPTURE
 }
 #else
@@ -1107,7 +1111,10 @@ void lammps_gather_atoms_subset(void *ptr, char * /*name */,
   LAMMPS *lmp = (LAMMPS *) ptr;
 
   BEGIN_CAPTURE
-  lmp->error->all(FLERR,"Library function lammps_gather_atoms_subset() not compatible with -DLAMMPS_BIGBIG");
+  {
+    lmp->error->all(FLERR,"Library function lammps_gather_atoms_subset() "
+                    "is not compatible with -DLAMMPS_BIGBIG");
+  }
   END_CAPTURE
 }
 #else
@@ -1253,7 +1260,10 @@ void lammps_scatter_atoms(void *ptr, char * /*name */,
   LAMMPS *lmp = (LAMMPS *) ptr;
 
   BEGIN_CAPTURE
-  lmp->error->all(FLERR,"Library function lammps_scatter_atoms() not compatible with -DLAMMPS_BIGBIG");
+  {
+    lmp->error->all(FLERR,"Library function lammps_scatter_atoms() "
+                    "is not compatible with -DLAMMPS_BIGBIG");
+  }
   END_CAPTURE
 }
 #else
@@ -1379,7 +1389,10 @@ void lammps_scatter_atoms_subset(void *ptr, char * /*name */,
   LAMMPS *lmp = (LAMMPS *) ptr;
 
   BEGIN_CAPTURE
-  lmp->error->all(FLERR,"Library function lammps_scatter_atoms_subset() not compatible with -DLAMMPS_BIGBIG");
+  {
+    lmp->error->all(FLERR,"Library function lammps_scatter_atoms_subset() "
+                    "is not compatible with -DLAMMPS_BIGBIG");
+  }
   END_CAPTURE
 }
 #else

From 5fd323fe32b7c3a108879bd971818a48e366c49b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 14:24:47 -0400
Subject: [PATCH 638/760] simplify example folder for ilp/graphene/hbn
 potential

- flatten directory structure
- remove CPU time and reduce excess precision from output
- delete redundant and unused files
- regenerate reference outputs
---
 .../Bi_gr_AB_stack_2L_noH.data                |    0
 .../bilayer-graphene/BNCH-old.ILP             |    1 -
 .../bilayer-graphene/BNCH.ILP                 |    1 -
 .../Bi_gr_AB_stack_2L_noH_300K.data           | 2739 -----------------
 .../bilayer-graphene/CH.airebo                |    1 -
 .../ilp_graphene_hbn/bilayer-graphene/CH.rebo |    1 -
 .../log.16Mar18.bilayer-graphene.g++.1        |  137 -
 .../log.16Mar18.bilayer-graphene.g++.4        |  137 -
 .../log.5Jun19.bilayer-graphene.icc.1         |  128 -
 .../log.5Jun19.bilayer-graphene.icc.4         |  128 -
 .../ilp_graphene_hbn/bilayer-hBN/BNC.tersoff  |    1 -
 .../ilp_graphene_hbn/bilayer-hBN/BNCH.ILP     |    1 -
 .../misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff  |    1 -
 .../misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP |    1 -
 .../misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP     |    1 -
 .../misc/ilp_graphene_hbn/gr-hBN/CH.airebo    |    1 -
 .../USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo |    1 -
 .../gr-hBN/log.16Mar18.grhBN.g++.1            |  171 -
 .../gr-hBN/log.16Mar18.grhBN.g++.4            |  171 -
 .../{gr-hBN => }/gr_hBN_Cstack_2L_noH.data    |    0
 .../hBN_AA_prime_stack_2L_noH.data            |    0
 .../in.bilayer-graphene                       |    0
 .../{bilayer-hBN => }/in.bilayer-hBN          |    5 +-
 .../ilp_graphene_hbn/{gr-hBN => }/in.grhBN    |    3 +-
 .../misc/ilp_graphene_hbn/in.ilp_graphene_hbn |   21 +-
 .../log.16Mar18.ilp_gr_hBN.g++.1              |  168 -
 .../log.16Mar18.ilp_gr_hBN.g++.4              |  168 -
 .../log.31Jul19.bilayer-graphene.g++.1        |  127 +
 .../log.31Jul19.bilayer-graphene.g++.4        |  127 +
 ...BN.icc.1 => log.31Jul19.bilayer-hBN.g++.1} |   58 +-
 ...BN.icc.4 => log.31Jul19.bilayer-hBN.g++.4} |   58 +-
 ...19.grhBN.icc.1 => log.31Jul19.grhBN.g++.1} |   52 +-
 ...19.grhBN.icc.4 => log.31Jul19.grhBN.g++.4} |   52 +-
 .../log.31Jul19.ilp_graphene_hbn.g++.1        |  154 +
 .../log.31Jul19.ilp_graphene_hbn.g++.4        |  154 +
 35 files changed, 676 insertions(+), 4093 deletions(-)
 rename examples/USER/misc/ilp_graphene_hbn/{bilayer-graphene => }/Bi_gr_AB_stack_2L_noH.data (100%)
 delete mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP
 delete mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP
 delete mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data
 delete mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo
 delete mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo
 delete mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1
 delete mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4
 delete mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1
 delete mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4
 delete mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff
 delete mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP
 delete mode 120000 examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff
 delete mode 120000 examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP
 delete mode 120000 examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP
 delete mode 120000 examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo
 delete mode 120000 examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo
 delete mode 100644 examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1
 delete mode 100644 examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4
 rename examples/USER/misc/ilp_graphene_hbn/{gr-hBN => }/gr_hBN_Cstack_2L_noH.data (100%)
 rename examples/USER/misc/ilp_graphene_hbn/{bilayer-hBN => }/hBN_AA_prime_stack_2L_noH.data (100%)
 rename examples/USER/misc/ilp_graphene_hbn/{bilayer-graphene => }/in.bilayer-graphene (100%)
 rename examples/USER/misc/ilp_graphene_hbn/{bilayer-hBN => }/in.bilayer-hBN (91%)
 rename examples/USER/misc/ilp_graphene_hbn/{gr-hBN => }/in.grhBN (96%)
 delete mode 100644 examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1
 delete mode 100644 examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4
 create mode 100644 examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.1
 create mode 100644 examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.4
 rename examples/USER/misc/ilp_graphene_hbn/{bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1 => log.31Jul19.bilayer-hBN.g++.1} (56%)
 rename examples/USER/misc/ilp_graphene_hbn/{bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4 => log.31Jul19.bilayer-hBN.g++.4} (56%)
 rename examples/USER/misc/ilp_graphene_hbn/{gr-hBN/log.5Jun19.grhBN.icc.1 => log.31Jul19.grhBN.g++.1} (60%)
 rename examples/USER/misc/ilp_graphene_hbn/{gr-hBN/log.5Jun19.grhBN.icc.4 => log.31Jul19.grhBN.g++.4} (60%)
 create mode 100644 examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.1
 create mode 100644 examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.4

diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/Bi_gr_AB_stack_2L_noH.data
similarity index 100%
rename from examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH.data
rename to examples/USER/misc/ilp_graphene_hbn/Bi_gr_AB_stack_2L_noH.data
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP
deleted file mode 120000
index 9a3bc96225..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP
+++ /dev/null
@@ -1 +0,0 @@
-../../../../../potentials/BNCH-old.ILP
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP
deleted file mode 120000
index b970e23f95..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP
+++ /dev/null
@@ -1 +0,0 @@
-../../../../../potentials/BNCH.ILP
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data
deleted file mode 100644
index be91806549..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data
+++ /dev/null
@@ -1,2739 +0,0 @@
-LAMMPS data file via write_data, version 23 Oct 2017, timestep = 1000000
-
-1360 atoms
-2 atom types
-
-0.0000000000000000e+00 4.2599999999999994e+01 xlo xhi
-0.0000000000000000e+00 4.1811706494712695e+01 ylo yhi
-0.0000000000000000e+00 1.0000000000000000e+02 zlo zhi
-
-Masses
-
-1 12.0107
-2 12.0107
-
-Atoms # full
-
-1 1 1 0.0000000000000000e+00 0.0000000000000000e+00 1.2297560733739030e+00 0.0000000000000000e+00 0 0 0
-2 1 1 0.0000000000000000e+00 7.0999999999999996e-01 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0
-3 1 1 0.0000000000000000e+00 2.1299999999999999e+00 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0
-4 1 1 0.0000000000000000e+00 2.8399999999999999e+00 1.2297560733739030e+00 0.0000000000000000e+00 0 0 0
-5 1 1 0.0000000000000000e+00 4.2599999999999998e+00 1.2297560733739030e+00 0.0000000000000000e+00 0 0 0
-6 1 1 0.0000000000000000e+00 4.9699999999999998e+00 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0
-7 1 1 0.0000000000000000e+00 6.3899999999999997e+00 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0
-8 1 1 0.0000000000000000e+00 7.0999999999999996e+00 1.2297560733739030e+00 0.0000000000000000e+00 0 0 0
-9 1 1 0.0000000000000000e+00 8.5199999999999996e+00 1.2297560733739030e+00 0.0000000000000000e+00 0 0 0
-10 1 1 0.0000000000000000e+00 9.2300000000000004e+00 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0
-41 1 1 0.0000000000000000e+00 0.0000000000000000e+00 3.6892682201217091e+00 0.0000000000000000e+00 0 0 0
-42 1 1 0.0000000000000000e+00 7.0999999999999996e-01 2.4595121467478060e+00 0.0000000000000000e+00 0 0 0
-43 1 1 0.0000000000000000e+00 2.1299999999999999e+00 2.4595121467478060e+00 0.0000000000000000e+00 0 0 0
-44 1 1 0.0000000000000000e+00 2.8399999999999999e+00 3.6892682201217091e+00 0.0000000000000000e+00 0 0 0
-45 1 1 0.0000000000000000e+00 4.2599999999999998e+00 3.6892682201217091e+00 0.0000000000000000e+00 0 0 0
-46 1 1 0.0000000000000000e+00 4.9699999999999998e+00 2.4595121467478060e+00 0.0000000000000000e+00 0 0 0
-47 1 1 0.0000000000000000e+00 6.3899999999999997e+00 2.4595121467478060e+00 0.0000000000000000e+00 0 0 0
-48 1 1 0.0000000000000000e+00 7.0999999999999996e+00 3.6892682201217091e+00 0.0000000000000000e+00 0 0 0
-49 1 1 0.0000000000000000e+00 8.5199999999999996e+00 3.6892682201217091e+00 0.0000000000000000e+00 0 0 0
-50 1 1 0.0000000000000000e+00 9.2300000000000004e+00 2.4595121467478060e+00 0.0000000000000000e+00 0 0 0
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-1316 2.1759911433270878e+00 4.1041824116410943e+00 -3.4186664223320213e+00
-1317 -6.5350587951885752e-01 2.1728602362628364e+00 -9.3506091911896871e-01
-1318 2.2131446244985673e+00 3.4846267357002616e+00 -6.4099133208856796e-01
-1319 1.8624189621389606e-02 -3.1875630884833392e+00 -2.7924893382984890e+00
-1350 5.1066724601917080e-01 -4.0200837602680686e+00 -2.0822270907901546e+00
-1351 -3.8081985974687202e+00 -2.7821955752842173e+00 -4.9182226597878331e-01
-1352 2.0857113844710571e+00 4.0813756953869941e-02 3.5906572080150190e-01
-1353 -5.3587868971993551e+00 -3.5755757963624495e+00 1.5057299259293710e+00
-1354 -3.2945098909860357e+00 2.6921177397335487e+00 -1.7732742579875274e+00
-702 -9.5554272786823313e-01 -1.8050141704560814e+00 2.9407033173692434e+00
-703 3.7341478842454454e+00 2.5992645288123040e+00 -1.3108189187533481e+00
-707 -2.4750406135105125e+00 -1.0408436907294416e+00 1.9567288819932589e-02
-718 -1.6028707723827402e+00 1.3138068249639852e+00 -7.6381995716134812e+00
-719 -5.0993630474754168e+00 -3.1670782848510890e+00 3.7929821457460677e-01
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo
deleted file mode 120000
index 5d070dd3a4..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo
+++ /dev/null
@@ -1 +0,0 @@
-../../../../../potentials/CH.airebo
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo
deleted file mode 120000
index b98001a7fd..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo
+++ /dev/null
@@ -1 +0,0 @@
-../../../../../potentials/CH.rebo
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1
deleted file mode 100644
index b93108646e..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1
+++ /dev/null
@@ -1,137 +0,0 @@
-LAMMPS (8 Mar 2018)
-  using 1 OpenMP thread(s) per MPI task
-# Initialization
-units           metal
-boundary        p p p
-atom_style      full
-processors      * * 1     # domain decomposition over x and y
-
-# System and atom definition
-# we use 2 atom types so that inter- and intra-layer
-# interactions can be specified separately
-# read lammps data file
-read_data       Bi_gr_AB_stack_2L_noH_300K.data
-  orthogonal box = (0 0 0) to (42.6 41.8117 100)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  1360 atoms
-  reading velocities ...
-  1360 velocities
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-mass            1 12.0107   # carbon mass (g/mole) | membrane
-mass            2 12.0107   # carbon mass (g/mole) | adsorbate
-# Separate atom groups
-group membrane  type 1
-680 atoms in group membrane
-group adsorbate type 2
-680 atoms in group adsorbate
-
-######################## Potential defition ########################
-pair_style  hybrid/overlay  rebo  ilp/graphene/hbn 16.0
-####################################################################
-pair_coeff  * * rebo               CH.airebo      NULL C  # chemical
-Reading potential file CH.airebo with DATE: 2011-10-25
-pair_coeff  * * ilp/graphene/hbn   BNCH-old.ILP   C    C  # long range
-####################################################################
-# Neighbor update settings
-neighbor        2.0 bin
-neigh_modify    every 1
-neigh_modify    delay 0
-neigh_modify    check yes
-
-# calculate the COM
-variable        adsxcom equal xcm(adsorbate,x)
-variable        adsycom equal xcm(adsorbate,y)
-variable        adszcom equal xcm(adsorbate,z)
-variable        adsvxcom equal vcm(adsorbate,x)
-variable        adsvycom equal vcm(adsorbate,y)
-variable        adsvzcom equal vcm(adsorbate,z)
-
-#### Simulation settings ####
-timestep  0.001
-#velocity  adsorbate create 300.0 12345
-fix       subf membrane setforce 0.0 0.0 0.0
-fix       thermostat all nve
-
-compute   0 all pair rebo
-compute   1 all pair ilp/graphene/hbn
-variable  REBO     equal c_0
-variable  ILP      equal c_1
-
-############################
-
-# Output
-thermo          100
-thermo_style    custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
-thermo_modify   line one format float %.10f
-thermo_modify   flush yes norm no lost warn
-
-#dump            1 all custom 1000 traj.lammpstrj id mol type xu yu zu
-#dump_modify     1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
-
-###### Run molecular dynamics ######
-run 1000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 18
-  ghost atom cutoff = 18
-  binsize = 9, bins = 5 5 12
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair rebo, perpetual, skip from (2)
-      attributes: full, newton on, ghost
-      pair build: skip/ghost
-      stencil: none
-      bin: none
-  (2) pair ilp/graphene/hbn, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 16.96 | 16.96 | 16.96 Mbytes
-Step TotEng PotEng KinEng v_REBO v_ILP Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom 
-       0 -5029.3801131277 -5044.0700799791 14.6899668514 -5011.2636297759 -32.8064502032 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 
-     100 -5029.3895815657 -5045.3201249690 15.9305434033 -5012.4897058028 -32.8304191662 90.6873047362 22.0181751545 20.2867946176 3.4502536831 0.0239131349 0.0576557373 -0.4387830564 
-     200 -5029.3874064119 -5045.8119502228 16.4245438109 -5012.7276250747 -33.0843251481 93.4994853617 22.0202931358 20.2926890775 3.3883512918 0.0180268639 0.0596894423 -0.6964675465 
-     300 -5029.3851410393 -5044.9928147367 15.6076736974 -5012.1131531405 -32.8796615962 88.8493144891 22.0216852689 20.2985091183 3.3368274018 0.0093519893 0.0546775051 -0.2110676539 
-     400 -5029.3900102082 -5045.6706717598 16.2806615516 -5012.7330095297 -32.9376622301 92.6804113372 22.0220931529 20.3035219616 3.3560233852 -0.0015365116 0.0454268927 0.5478139709 
-     500 -5029.3985510533 -5046.0433160610 16.6447650078 -5013.0924334585 -32.9508826025 94.7531316612 22.0214795944 20.3074656871 3.4232399722 -0.0107212024 0.0332249366 0.6595923534 
-     600 -5029.3929936746 -5045.4367231195 16.0437294449 -5012.7046931021 -32.7320300174 91.3316353653 22.0200027176 20.3101652565 3.4651727438 -0.0178110391 0.0210056002 0.1144372537 
-     700 -5029.3934435811 -5045.6074608403 16.2140172592 -5012.7886962164 -32.8187646239 92.3010274644 22.0178838793 20.3116257077 3.4432436715 -0.0242636237 0.0078323424 -0.5162836955 
-     800 -5029.3892931255 -5046.2270462380 16.8377531124 -5013.2383770824 -32.9886691555 95.8517489911 22.0151485191 20.3116305041 3.3780520461 -0.0302821178 -0.0083184719 -0.6710801515 
-     900 -5029.3930414672 -5046.0272003818 16.6341589146 -5013.2317798384 -32.7954205434 94.6927546874 22.0119224940 20.3099187654 3.3350551183 -0.0341747588 -0.0256858066 -0.0799872839 
-    1000 -5029.3908907831 -5045.6437703691 16.2528795861 -5012.6800867885 -32.9636835807 92.5222578135 22.0084902521 20.3065746721 3.3658243730 -0.0336536245 -0.0406018547 0.6191660974 
-Loop time of 137.46 on 1 procs for 1000 steps with 1360 atoms
-
-Performance: 0.629 ns/day, 38.183 hours/ns, 7.275 timesteps/s
-95.1% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 137.33     | 137.33     | 137.33     |   0.0 | 99.90
-Bond    | 0.00071788 | 0.00071788 | 0.00071788 |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.067907   | 0.067907   | 0.067907   |   0.0 |  0.05
-Output  | 0.0016029  | 0.0016029  | 0.0016029  |   0.0 |  0.00
-Modify  | 0.036542   | 0.036542   | 0.036542   |   0.0 |  0.03
-Other   |            | 0.02574    |            |       |  0.02
-
-Nlocal:    1360 ave 1360 max 1360 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    7964 ave 7964 max 7964 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  265206 ave 265206 max 265206 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 265206
-Ave neighs/atom = 195.004
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:02:17
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4
deleted file mode 100644
index 6e28672714..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4
+++ /dev/null
@@ -1,137 +0,0 @@
-LAMMPS (8 Mar 2018)
-  using 1 OpenMP thread(s) per MPI task
-# Initialization
-units           metal
-boundary        p p p
-atom_style      full
-processors      * * 1     # domain decomposition over x and y
-
-# System and atom definition
-# we use 2 atom types so that inter- and intra-layer
-# interactions can be specified separately
-# read lammps data file
-read_data       Bi_gr_AB_stack_2L_noH_300K.data
-  orthogonal box = (0 0 0) to (42.6 41.8117 100)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  1360 atoms
-  reading velocities ...
-  1360 velocities
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-mass            1 12.0107   # carbon mass (g/mole) | membrane
-mass            2 12.0107   # carbon mass (g/mole) | adsorbate
-# Separate atom groups
-group membrane  type 1
-680 atoms in group membrane
-group adsorbate type 2
-680 atoms in group adsorbate
-
-######################## Potential defition ########################
-pair_style  hybrid/overlay  rebo  ilp/graphene/hbn 16.0
-####################################################################
-pair_coeff  * * rebo               CH.airebo      NULL C  # chemical
-Reading potential file CH.airebo with DATE: 2011-10-25
-pair_coeff  * * ilp/graphene/hbn   BNCH-old.ILP   C    C  # long range
-####################################################################
-# Neighbor update settings
-neighbor        2.0 bin
-neigh_modify    every 1
-neigh_modify    delay 0
-neigh_modify    check yes
-
-# calculate the COM
-variable        adsxcom equal xcm(adsorbate,x)
-variable        adsycom equal xcm(adsorbate,y)
-variable        adszcom equal xcm(adsorbate,z)
-variable        adsvxcom equal vcm(adsorbate,x)
-variable        adsvycom equal vcm(adsorbate,y)
-variable        adsvzcom equal vcm(adsorbate,z)
-
-#### Simulation settings ####
-timestep  0.001
-#velocity  adsorbate create 300.0 12345
-fix       subf membrane setforce 0.0 0.0 0.0
-fix       thermostat all nve
-
-compute   0 all pair rebo
-compute   1 all pair ilp/graphene/hbn
-variable  REBO     equal c_0
-variable  ILP      equal c_1
-
-############################
-
-# Output
-thermo          100
-thermo_style    custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
-thermo_modify   line one format float %.10f
-thermo_modify   flush yes norm no lost warn
-
-#dump            1 all custom 1000 traj.lammpstrj id mol type xu yu zu
-#dump_modify     1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
-
-###### Run molecular dynamics ######
-run 1000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 18
-  ghost atom cutoff = 18
-  binsize = 9, bins = 5 5 12
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair rebo, perpetual, skip from (2)
-      attributes: full, newton on, ghost
-      pair build: skip/ghost
-      stencil: none
-      bin: none
-  (2) pair ilp/graphene/hbn, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes
-Step TotEng PotEng KinEng v_REBO v_ILP Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom 
-       0 -5029.3801131277 -5044.0700799791 14.6899668514 -5011.2636297759 -32.8064502032 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 
-     100 -5029.3895815657 -5045.3201249690 15.9305434033 -5012.4897058028 -32.8304191662 90.6873047362 22.0181751545 20.2867946176 3.4502536831 0.0239131349 0.0576557373 -0.4387830564 
-     200 -5029.3874064119 -5045.8119502228 16.4245438109 -5012.7276250747 -33.0843251481 93.4994853617 22.0202931358 20.2926890775 3.3883512918 0.0180268639 0.0596894423 -0.6964675465 
-     300 -5029.3851410393 -5044.9928147367 15.6076736974 -5012.1131531405 -32.8796615962 88.8493144891 22.0216852689 20.2985091183 3.3368274018 0.0093519893 0.0546775051 -0.2110676539 
-     400 -5029.3900102082 -5045.6706717598 16.2806615516 -5012.7330095297 -32.9376622301 92.6804113371 22.0220931529 20.3035219616 3.3560233852 -0.0015365116 0.0454268927 0.5478139709 
-     500 -5029.3985510533 -5046.0433160611 16.6447650078 -5013.0924334585 -32.9508826025 94.7531316612 22.0214795944 20.3074656871 3.4232399722 -0.0107212024 0.0332249366 0.6595923534 
-     600 -5029.3929936746 -5045.4367231195 16.0437294449 -5012.7046931021 -32.7320300174 91.3316353653 22.0200027176 20.3101652565 3.4651727438 -0.0178110391 0.0210056002 0.1144372537 
-     700 -5029.3934435811 -5045.6074608403 16.2140172592 -5012.7886962164 -32.8187646239 92.3010274643 22.0178838793 20.3116257077 3.4432436715 -0.0242636237 0.0078323424 -0.5162836955 
-     800 -5029.3892931255 -5046.2270462380 16.8377531124 -5013.2383770824 -32.9886691555 95.8517489911 22.0151485191 20.3116305041 3.3780520461 -0.0302821178 -0.0083184719 -0.6710801515 
-     900 -5029.3930414671 -5046.0272003818 16.6341589146 -5013.2317798384 -32.7954205434 94.6927546874 22.0119224940 20.3099187654 3.3350551183 -0.0341747588 -0.0256858066 -0.0799872839 
-    1000 -5029.3908907831 -5045.6437703692 16.2528795861 -5012.6800867885 -32.9636835807 92.5222578135 22.0084902521 20.3065746721 3.3658243730 -0.0336536245 -0.0406018547 0.6191660974 
-Loop time of 36.0917 on 4 procs for 1000 steps with 1360 atoms
-
-Performance: 2.394 ns/day, 10.025 hours/ns, 27.707 timesteps/s
-97.6% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 33.204     | 34.289     | 35.893     |  17.3 | 95.01
-Bond    | 0.00038719 | 0.00065947 | 0.00097609 |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.1539     | 1.7595     | 2.8464     |  76.7 |  4.88
-Output  | 0.0013447  | 0.0014529  | 0.0016887  |   0.4 |  0.00
-Modify  | 0.010811   | 0.012037   | 0.013764   |   1.0 |  0.03
-Other   |            | 0.0287     |            |       |  0.08
-
-Nlocal:    340 ave 344 max 334 min
-Histogram: 1 0 0 0 0 0 1 0 1 1
-Nghost:    4628 ave 4634 max 4624 min
-Histogram: 1 0 1 0 1 0 0 0 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  66301.5 ave 67860 max 63963 min
-Histogram: 1 0 0 0 0 0 1 0 1 1
-
-Total # of neighbors = 265206
-Ave neighs/atom = 195.004
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:36
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1
deleted file mode 100644
index bb36f22d81..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1
+++ /dev/null
@@ -1,128 +0,0 @@
-LAMMPS (5 Jun 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
-  using 1 OpenMP thread(s) per MPI task
-# Initialization
-units           metal
-boundary        p p p
-atom_style      full
-processors      * * 1     # domain decomposition over x and y
-
-# System and atom definition
-# we use 2 molecule ids so that inter- and intra-layer
-# interactions can be specified separately
-# read lammps data file
-read_data       Bi_gr_AB_stack_2L_noH.data
-  orthogonal box = (0 0 0) to (42.6 41.8117 100)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  1360 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-  special bonds CPU = 0.00018123 secs
-  read_data CPU = 0.00179349 secs
-mass            1 12.0107   # carbon mass (g/mole) | membrane
-mass            2 12.0107   # carbon mass (g/mole) | adsorbate
-# Separate atom groups
-group		layer1 molecule 1
-680 atoms in group layer1
-group		layer2 molecule 2
-680 atoms in group layer2
-
-######################## Potential defition ########################
-pair_style  hybrid/overlay  rebo  ilp/graphene/hbn 16.0
-####################################################################
-pair_coeff  * * rebo               CH.rebo   C  C  # chemical
-Reading potential file CH.rebo with DATE: 2018-7-3
-pair_coeff  * * ilp/graphene/hbn   BNCH.ILP  C  C  # long range
-####################################################################
-# Neighbor update settings
-neighbor        2.0 bin
-neigh_modify    every 1
-neigh_modify    delay 0
-neigh_modify    check yes
-
-#### Simulation settings ####
-timestep	0.001
-velocity	all create 300.0 12345
-
-compute   	0 all pair rebo
-compute  	1 all pair ilp/graphene/hbn
-variable  	REBO  equal c_0     # REBO energy
-variable  	ILP   equal c_1     # total interlayer energy
-variable  	Evdw  equal c_1[1]  # attractive energy
-variable 	Erep  equal c_1[2]  # repulsive  energy
-
-############################
-
-# Output
-thermo          100
-thermo_style    custom step cpu etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp
-thermo_modify   line one format float %.16f
-thermo_modify   flush yes norm no lost warn
-
-###### Run molecular dynamics ######
-fix       	thermostat all nve
-run 	  	1000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 18
-  ghost atom cutoff = 18
-  binsize = 9, bins = 5 5 12
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair rebo, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) pair ilp/graphene/hbn, perpetual, copy from (1)
-      attributes: full, newton on, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 20.52 | 20.52 | 20.52 Mbytes
-Step CPU TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp 
-       0 0.0000000000000000 -10037.2853168513975106 -10089.9846779678973689 52.6993611164999436 -10057.1894932863488066 -32.7951846815484842 43.6401037466550932 -76.4352884281863538 299.9999999999996589 
-     100 5.4714687280356884 -10037.0338552868142870 -10064.7651651140276954 27.7313098272134866 -10032.1809546658514591 -32.5842104481769326 34.7308676709731401 -67.3150781191208409 157.8651576016785896 
-     200 10.9391297820257023 -10036.9626863095945737 -10061.1437965401473775 24.1811102305520329 -10028.8556641958457476 -32.2881323443021699 28.1799358234288526 -60.4680681676962450 137.6550477173489071 
-     300 16.5882020250428468 -10037.0034097789539373 -10063.5001355365984637 26.4967257576440751 -10030.8230306457862753 -32.6771048908121244 34.9238490632189666 -67.6009539540019659 150.8370795942042264 
-     400 22.1194989730138332 -10037.0320901258455706 -10064.3886163746337843 27.3565262487876240 -10031.8532011416427849 -32.5354152329904451 44.2423469839209460 -76.7777622168925546 155.7316388806602561 
-     500 27.6722563949879259 -10037.0233394483148004 -10064.1136184894730832 27.0902790411580163 -10031.4312007416901906 -32.6824177477829565 37.2292320482101289 -69.9116497959676906 154.2159817531989177 
-     600 33.2032995349727571 -10037.0033561502987141 -10063.6570740290953836 26.6537178787960869 -10031.3274097829344100 -32.3296642461602843 28.5090732059975061 -60.8387374521216842 151.7307837178934449 
-     700 38.6685221369843930 -10037.0041655805853225 -10063.3498627390818001 26.3456971584966979 -10030.8006321783104795 -32.5492305607709014 32.5646861904578486 -65.1139167511948074 149.9773238251721921 
-     800 44.2185375869739801 -10037.0245724491269357 -10064.2193369538654224 27.1947645047377584 -10031.7656842933574808 -32.4536526605085243 43.3815569718683705 -75.8352096323569498 154.8107828743098082 
-     900 49.6989215560024604 -10037.0283918584391358 -10064.6675188165245345 27.6391269580851500 -10032.1673975747289660 -32.5001212417962648 39.9934500237055133 -72.4935712654787778 157.3403910741040761 
-    1000 55.1455117090372369 -10037.0033475406326033 -10063.6621727186211501 26.6588251779885006 -10031.3371200905367004 -32.3250526280852100 29.5735783776502288 -61.8986310057011480 151.7598578798047697 
-Loop time of 55.1456 on 1 procs for 1000 steps with 1360 atoms
-
-Performance: 1.567 ns/day, 15.318 hours/ns, 18.134 timesteps/s
-100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 55.092     | 55.092     | 55.092     |   0.0 | 99.90
-Bond    | 0.00050265 | 0.00050265 | 0.00050265 |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.032649   | 0.032649   | 0.032649   |   0.0 |  0.06
-Output  | 0.00060948 | 0.00060948 | 0.00060948 |   0.0 |  0.00
-Modify  | 0.0093351  | 0.0093351  | 0.0093351  |   0.0 |  0.02
-Other   |            | 0.01008    |            |       |  0.02
-
-Nlocal:    1360 ave 1360 max 1360 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    7964 ave 7964 max 7964 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  1.037e+06 ave 1.037e+06 max 1.037e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1037000
-Ave neighs/atom = 762.5
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:55
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4
deleted file mode 100644
index 95c495b677..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4
+++ /dev/null
@@ -1,128 +0,0 @@
-LAMMPS (5 Jun 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
-  using 1 OpenMP thread(s) per MPI task
-# Initialization
-units           metal
-boundary        p p p
-atom_style      full
-processors      * * 1     # domain decomposition over x and y
-
-# System and atom definition
-# we use 2 molecule ids so that inter- and intra-layer
-# interactions can be specified separately
-# read lammps data file
-read_data       Bi_gr_AB_stack_2L_noH.data
-  orthogonal box = (0 0 0) to (42.6 41.8117 100)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  1360 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-  special bonds CPU = 0.000147377 secs
-  read_data CPU = 0.0025185 secs
-mass            1 12.0107   # carbon mass (g/mole) | membrane
-mass            2 12.0107   # carbon mass (g/mole) | adsorbate
-# Separate atom groups
-group		layer1 molecule 1
-680 atoms in group layer1
-group		layer2 molecule 2
-680 atoms in group layer2
-
-######################## Potential defition ########################
-pair_style  hybrid/overlay  rebo  ilp/graphene/hbn 16.0
-####################################################################
-pair_coeff  * * rebo               CH.rebo   C  C  # chemical
-Reading potential file CH.rebo with DATE: 2018-7-3
-pair_coeff  * * ilp/graphene/hbn   BNCH.ILP  C  C  # long range
-####################################################################
-# Neighbor update settings
-neighbor        2.0 bin
-neigh_modify    every 1
-neigh_modify    delay 0
-neigh_modify    check yes
-
-#### Simulation settings ####
-timestep	0.001
-velocity	all create 300.0 12345
-
-compute   	0 all pair rebo
-compute  	1 all pair ilp/graphene/hbn
-variable  	REBO  equal c_0     # REBO energy
-variable  	ILP   equal c_1     # total interlayer energy
-variable  	Evdw  equal c_1[1]  # attractive energy
-variable 	Erep  equal c_1[2]  # repulsive  energy
-
-############################
-
-# Output
-thermo          100
-thermo_style    custom step cpu etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp
-thermo_modify   line one format float %.16f
-thermo_modify   flush yes norm no lost warn
-
-###### Run molecular dynamics ######
-fix       	thermostat all nve
-run 	  	1000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 18
-  ghost atom cutoff = 18
-  binsize = 9, bins = 5 5 12
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair rebo, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) pair ilp/graphene/hbn, perpetual, copy from (1)
-      attributes: full, newton on, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 11.64 | 11.64 | 11.64 Mbytes
-Step CPU TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp 
-       0 0.0000000000000000 -10037.2853168516194273 -10089.9846779681192857 52.6993611164999933 -10057.1894932866325689 -32.7951846814872354 43.6401037466782640 -76.4352884281594527 299.9999999999999432 
-     100 1.5180878639221191 -10037.0338552867851831 -10064.7651651139967726 27.7313098272123320 -10032.1809546658569161 -32.5842104481406381 34.7308676709827395 -67.3150781191209546 157.8651576016720242 
-     200 3.0293023219564930 -10036.9626863095381850 -10061.1437965400909889 24.1811102305529495 -10028.8556641958311957 -32.2881323442601911 28.1799358234373614 -60.4680681676959750 137.6550477173541367 
-     300 4.5289151089964435 -10037.0034097789121006 -10063.5001355365566269 26.4967257576439188 -10030.8230306457808183 -32.6771048907772084 34.9238490632284311 -67.6009539540031454 150.8370795942033453 
-     400 6.0309539699228480 -10037.0320901258182857 -10064.3886163746046805 27.3565262487870413 -10031.8532011416427849 -32.5354152329611424 44.2423469839354624 -76.7777622168941747 155.7316388806569307 
-     500 7.5873900629812852 -10037.0233394482729636 -10064.1136184894312464 27.0902790411581904 -10031.4312007416810957 -32.6824177477510176 37.2292320482201404 -69.9116497959683159 154.2159817531999124 
-     600 9.1088078819448128 -10037.0033561502586963 -10063.6570740290553658 26.6537178787959803 -10031.3274097829398670 -32.3296642461160033 28.5090732060055281 -60.8387374521202773 151.7307837178928480 
-     700 10.6168858460150659 -10037.0041655805125629 -10063.3498627390090405 26.3456971584962574 -10030.8006321782777377 -32.5492305607314165 32.5646861904650535 -65.1139167511946653 149.9773238251696910 
-     800 12.1294107990106568 -10037.0245724491123838 -10064.2193369538508705 27.1947645047383304 -10031.7656842933720327 -32.4536526604775162 43.3815569718824179 -75.8352096323571629 154.8107828743130767 
-     900 13.6509861790109426 -10037.0283918584264029 -10064.6675188165099826 27.6391269580827625 -10032.1673975747471559 -32.5001212417642336 39.9934500237184380 -72.4935712654798436 157.3403910740904905 
-    1000 15.1634582940023392 -10037.0033475405834906 -10063.6621727185720374 26.6588251779879926 -10031.3371200905276055 -32.3250526280445740 29.5735783776581442 -61.8986310057012972 151.7598578798018707 
-Loop time of 15.1635 on 4 procs for 1000 steps with 1360 atoms
-
-Performance: 5.698 ns/day, 4.212 hours/ns, 65.948 timesteps/s
-99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 13.997     | 14.363     | 14.741     |   9.0 | 94.72
-Bond    | 0.00036359 | 0.00040186 | 0.00044586 |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.40664    | 0.78485    | 1.1509     |  38.6 |  5.18
-Output  | 0.00027687 | 0.00036825 | 0.00063194 |   0.0 |  0.00
-Modify  | 0.0043962  | 0.0045847  | 0.0047857  |   0.2 |  0.03
-Other   |            | 0.01055    |            |       |  0.07
-
-Nlocal:    340 ave 340 max 340 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    4628 ave 4628 max 4628 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  259250 ave 259250 max 259250 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1037000
-Ave neighs/atom = 762.5
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:15
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff
deleted file mode 120000
index 0c35f80da1..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff
+++ /dev/null
@@ -1 +0,0 @@
-../../../../../potentials/BNC.tersoff
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP
deleted file mode 120000
index b970e23f95..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP
+++ /dev/null
@@ -1 +0,0 @@
-../../../../../potentials/BNCH.ILP
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff
deleted file mode 120000
index 0c35f80da1..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff
+++ /dev/null
@@ -1 +0,0 @@
-../../../../../potentials/BNC.tersoff
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP
deleted file mode 120000
index 9a3bc96225..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP
+++ /dev/null
@@ -1 +0,0 @@
-../../../../../potentials/BNCH-old.ILP
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP
deleted file mode 120000
index b970e23f95..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP
+++ /dev/null
@@ -1 +0,0 @@
-../../../../../potentials/BNCH.ILP
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo
deleted file mode 120000
index 5d070dd3a4..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo
+++ /dev/null
@@ -1 +0,0 @@
-../../../../../potentials/CH.airebo
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo
deleted file mode 120000
index b98001a7fd..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo
+++ /dev/null
@@ -1 +0,0 @@
-../../../../../potentials/CH.rebo
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1
deleted file mode 100644
index e5bce94ef4..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1
+++ /dev/null
@@ -1,171 +0,0 @@
-LAMMPS (8 Mar 2018)
-  using 1 OpenMP thread(s) per MPI task
-# Initialization
-units           metal
-boundary        p p p
-atom_style      full
-processors      * * 1     # domain decomposition over x and y
-
-# System and atom definition
-# we use 2 atom types so that inter- and intra-layer
-# interactions can be specified separately
-read_data       gr_hBN_Cstack_2L_noH.data
-  orthogonal box = (0 0 0) to (44.583 42.9 100)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  1440 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-mass            1 10.8110   # boron    mass (g/mole) | membrane
-mass            2 14.0067   # nitrogen mass (g/mole) | membrane
-mass            3 12.0107   # carbon   mass (g/mole) | adsorbate
-# Separate atom groups
-group membrane  type 1 2
-720 atoms in group membrane
-group adsorbate type 3
-720 atoms in group adsorbate
-
-######################## Potential defition ########################
-pair_style  hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
-####################################################################
-pair_coeff  * * rebo               CH.airebo     NULL NULL C    # chemical
-Reading potential file CH.airebo with DATE: 2011-10-25
-pair_coeff  * * tersoff            BNC.tersoff   B    N    NULL # chemical
-Reading potential file BNC.tersoff with DATE: 2013-03-21
-pair_coeff  * * ilp/graphene/hbn   BNCH-old.ILP  B    N    C    # long range
-pair_coeff  1 1 coul/shield 0.70
-pair_coeff  1 2 coul/shield 0.69498201415576216335
-pair_coeff  2 2 coul/shield 0.69
-####################################################################
-# Neighbor update settings
-neighbor        2.0 bin
-neigh_modify    every 1
-neigh_modify    delay 0
-neigh_modify    check yes
-
-# calculate the COM
-variable        adsxcom equal xcm(adsorbate,x)
-variable        adsycom equal xcm(adsorbate,y)
-variable        adszcom equal xcm(adsorbate,z)
-variable        adsvxcom equal vcm(adsorbate,x)
-variable        adsvycom equal vcm(adsorbate,y)
-variable        adsvzcom equal vcm(adsorbate,z)
-
-#### Simulation settings ####
-timestep  0.001
-velocity  all create 300.0 12345
-fix       thermostat all nve
-
-compute   0 all pair rebo
-compute   1 all pair tersoff
-compute   2 all pair ilp/graphene/hbn
-compute   3 all pair coul/shield
-variable  REBO     equal  c_0
-variable  Tersoff  equal  c_1
-variable  EILP     equal  c_2
-variable  Ecoul    equal  c_3
-
-# Calculate the pair potential between the substrate and slider
-compute         sldsub adsorbate group/group membrane
-variable        Evdw equal c_sldsub
-
-############################
-
-# Output
-thermo          100
-thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
-thermo_modify   line one format float %.10f
-
-#dump            1 all custom 1000 traj.lammpstrj id mol type xu yu zu
-#dump_modify     1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
-
-###### Run molecular dynamics ######
-run 1000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 18
-  ghost atom cutoff = 18
-  binsize = 9, bins = 5 5 12
-  7 neighbor lists, perpetual/occasional/extra = 6 1 0
-  (1) pair rebo, perpetual, skip from (3)
-      attributes: full, newton on, ghost
-      pair build: skip/ghost
-      stencil: none
-      bin: none
-  (2) pair tersoff, perpetual, skip from (6)
-      attributes: full, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (3) pair ilp/graphene/hbn, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (4) pair coul/shield, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton/skip
-      stencil: none
-      bin: none
-  (5) compute group/group, occasional, copy from (7)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (6) neighbor class addition, perpetual, copy from (3)
-      attributes: full, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (7) neighbor class addition, perpetual, half/full from (6)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 25.93 | 25.93 | 25.93 Mbytes
-Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom 
-       0 -10708.4531746010 -10764.2547791975 55.8016045965 -66.8250335416 -5401.7347845703 -5322.2780762734 -40.2419183538 0.0000000000 300.0000000000 21.6722857297 22.1650000000 3.3300000000 0.1682661410 -0.0842226772 0.1056563755 
-     100 -10708.2491256387 -10738.4532793285 30.2041536898 -68.8603937785 -5389.4304136167 -5309.6361134033 -39.3867523085 0.0000000000 162.3832535368 21.6879886706 22.1574778199 3.3223279482 0.1346509596 -0.0580689194 -0.1274433614 
-     200 -10708.1985754490 -10736.7142682477 28.5156927987 -70.0276479251 -5388.8677096501 -5308.3263464524 -39.5202121452 0.0000000000 153.3057678444 21.6968427596 22.1541506320 3.3143666142 0.0334706445 -0.0081639882 -0.0055006321 
-     300 -10708.1878214116 -10736.9033486636 28.7155272520 -68.2422175765 -5388.5952548022 -5308.9505338445 -39.3575600169 0.0000000000 154.3801157314 21.6939171741 22.1551483321 3.3251666346 -0.0896064591 0.0248921781 0.1717740196 
-     400 -10708.2036103906 -10738.2295882994 30.0259779088 -67.4993928655 -5389.4510311345 -5309.1985887571 -39.5799684078 0.0000000000 161.4253467759 21.6806789605 22.1589742804 3.3300374170 -0.1615300496 0.0532638209 -0.1185426799 
-     500 -10708.1853082161 -10736.0245173060 27.8392090900 -69.9737746636 -5387.9379921501 -5308.5551693329 -39.5313558230 0.0000000000 149.6688632411 21.6641276776 22.1655659011 3.3143210751 -0.1579504334 0.0766822604 -0.1154029266 
-     600 -10708.1781001285 -10736.4254568396 28.2473567110 -69.9368770273 -5388.3515507737 -5308.6700567475 -39.4038493184 0.0000000000 151.8631421907 21.6516789999 22.1733266592 3.3149997184 -0.0805825343 0.0684349609 0.1419617624 
-     700 -10708.1867253590 -10736.6143955088 28.4276701498 -67.1597096579 -5387.8570063253 -5309.0676141640 -39.6897750195 0.0000000000 152.8325414049 21.6489884054 22.1774523945 3.3315351816 0.0259900263 0.0094570835 0.0707953688 
-     800 -10708.1733385055 -10736.0277775931 27.8544390876 -68.6354557276 -5388.1933954711 -5308.5094712719 -39.3249108500 0.0000000000 149.7507425941 21.6565725156 22.1751617515 3.3227650180 0.1222442823 -0.0531420670 -0.1677749693 
-     900 -10708.1827888042 -10737.2646739167 29.0818851126 -70.2218493216 -5387.9824857335 -5309.6527953488 -39.6293928345 0.0000000000 156.3497250098 21.6716950833 22.1680989334 3.3131455846 0.1650154385 -0.0820901425 0.0072049300 
-    1000 -10708.1804322657 -10736.1966428009 28.0162105352 -68.3753745517 -5388.2611029662 -5308.4521913187 -39.4833485160 0.0000000000 150.6204565501 21.6865468141 22.1602434319 3.3246621699 0.1213363701 -0.0688593023 0.1701174943 
-Loop time of 149.449 on 1 procs for 1000 steps with 1440 atoms
-
-Performance: 0.578 ns/day, 41.514 hours/ns, 6.691 timesteps/s
-96.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 149.06     | 149.06     | 149.06     |   0.0 | 99.74
-Bond    | 0.00082946 | 0.00082946 | 0.00082946 |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.068351   | 0.068351   | 0.068351   |   0.0 |  0.05
-Output  | 0.25935    | 0.25935    | 0.25935    |   0.0 |  0.17
-Modify  | 0.030915   | 0.030915   | 0.030915   |   0.0 |  0.02
-Other   |            | 0.02702    |            |       |  0.02
-
-Nlocal:    1440 ave 1440 max 1440 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    8180 ave 8180 max 8180 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    140400 ave 140400 max 140400 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  280800 ave 280800 max 280800 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 280800
-Ave neighs/atom = 195
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:02:29
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4
deleted file mode 100644
index 86e93369ff..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4
+++ /dev/null
@@ -1,171 +0,0 @@
-LAMMPS (8 Mar 2018)
-  using 1 OpenMP thread(s) per MPI task
-# Initialization
-units           metal
-boundary        p p p
-atom_style      full
-processors      * * 1     # domain decomposition over x and y
-
-# System and atom definition
-# we use 2 atom types so that inter- and intra-layer
-# interactions can be specified separately
-read_data       gr_hBN_Cstack_2L_noH.data
-  orthogonal box = (0 0 0) to (44.583 42.9 100)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  1440 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-mass            1 10.8110   # boron    mass (g/mole) | membrane
-mass            2 14.0067   # nitrogen mass (g/mole) | membrane
-mass            3 12.0107   # carbon   mass (g/mole) | adsorbate
-# Separate atom groups
-group membrane  type 1 2
-720 atoms in group membrane
-group adsorbate type 3
-720 atoms in group adsorbate
-
-######################## Potential defition ########################
-pair_style  hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
-####################################################################
-pair_coeff  * * rebo               CH.airebo     NULL NULL C    # chemical
-Reading potential file CH.airebo with DATE: 2011-10-25
-pair_coeff  * * tersoff            BNC.tersoff   B    N    NULL # chemical
-Reading potential file BNC.tersoff with DATE: 2013-03-21
-pair_coeff  * * ilp/graphene/hbn   BNCH-old.ILP  B    N    C    # long range
-pair_coeff  1 1 coul/shield 0.70
-pair_coeff  1 2 coul/shield 0.69498201415576216335
-pair_coeff  2 2 coul/shield 0.69
-####################################################################
-# Neighbor update settings
-neighbor        2.0 bin
-neigh_modify    every 1
-neigh_modify    delay 0
-neigh_modify    check yes
-
-# calculate the COM
-variable        adsxcom equal xcm(adsorbate,x)
-variable        adsycom equal xcm(adsorbate,y)
-variable        adszcom equal xcm(adsorbate,z)
-variable        adsvxcom equal vcm(adsorbate,x)
-variable        adsvycom equal vcm(adsorbate,y)
-variable        adsvzcom equal vcm(adsorbate,z)
-
-#### Simulation settings ####
-timestep  0.001
-velocity  all create 300.0 12345
-fix       thermostat all nve
-
-compute   0 all pair rebo
-compute   1 all pair tersoff
-compute   2 all pair ilp/graphene/hbn
-compute   3 all pair coul/shield
-variable  REBO     equal  c_0
-variable  Tersoff  equal  c_1
-variable  EILP     equal  c_2
-variable  Ecoul    equal  c_3
-
-# Calculate the pair potential between the substrate and slider
-compute         sldsub adsorbate group/group membrane
-variable        Evdw equal c_sldsub
-
-############################
-
-# Output
-thermo          100
-thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
-thermo_modify   line one format float %.10f
-
-#dump            1 all custom 1000 traj.lammpstrj id mol type xu yu zu
-#dump_modify     1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
-
-###### Run molecular dynamics ######
-run 1000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 18
-  ghost atom cutoff = 18
-  binsize = 9, bins = 5 5 12
-  7 neighbor lists, perpetual/occasional/extra = 6 1 0
-  (1) pair rebo, perpetual, skip from (3)
-      attributes: full, newton on, ghost
-      pair build: skip/ghost
-      stencil: none
-      bin: none
-  (2) pair tersoff, perpetual, skip from (6)
-      attributes: full, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (3) pair ilp/graphene/hbn, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (4) pair coul/shield, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton/skip
-      stencil: none
-      bin: none
-  (5) compute group/group, occasional, copy from (7)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (6) neighbor class addition, perpetual, copy from (3)
-      attributes: full, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (7) neighbor class addition, perpetual, half/full from (6)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes
-Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom 
-       0 -10708.4531746011 -10764.2547791976 55.8016045965 -66.8250335415 -5401.7347845703 -5322.2780762735 -40.2419183538 0.0000000000 300.0000000000 21.6722857297 22.1650000000 3.3300000000 0.1682661410 -0.0842226772 0.1056563755 
-     100 -10708.2491256387 -10738.4532793285 30.2041536898 -68.8603937785 -5389.4304136167 -5309.6361134033 -39.3867523085 0.0000000000 162.3832535368 21.6879886706 22.1574778199 3.3223279482 0.1346509596 -0.0580689194 -0.1274433614 
-     200 -10708.1985754490 -10736.7142682477 28.5156927987 -70.0276479251 -5388.8677096501 -5308.3263464524 -39.5202121452 0.0000000000 153.3057678444 21.6968427596 22.1541506320 3.3143666142 0.0334706445 -0.0081639882 -0.0055006321 
-     300 -10708.1878214116 -10736.9033486636 28.7155272520 -68.2422175765 -5388.5952548022 -5308.9505338445 -39.3575600169 0.0000000000 154.3801157314 21.6939171741 22.1551483321 3.3251666346 -0.0896064591 0.0248921781 0.1717740196 
-     400 -10708.2036103906 -10738.2295882994 30.0259779088 -67.4993928655 -5389.4510311345 -5309.1985887571 -39.5799684078 0.0000000000 161.4253467759 21.6806789605 22.1589742804 3.3300374170 -0.1615300496 0.0532638209 -0.1185426799 
-     500 -10708.1853082161 -10736.0245173060 27.8392090900 -69.9737746636 -5387.9379921501 -5308.5551693329 -39.5313558230 0.0000000000 149.6688632411 21.6641276776 22.1655659011 3.3143210751 -0.1579504334 0.0766822604 -0.1154029266 
-     600 -10708.1781001285 -10736.4254568396 28.2473567110 -69.9368770273 -5388.3515507736 -5308.6700567475 -39.4038493184 0.0000000000 151.8631421907 21.6516789999 22.1733266592 3.3149997184 -0.0805825343 0.0684349609 0.1419617624 
-     700 -10708.1867253590 -10736.6143955089 28.4276701498 -67.1597096579 -5387.8570063253 -5309.0676141640 -39.6897750195 0.0000000000 152.8325414049 21.6489884054 22.1774523945 3.3315351816 0.0259900263 0.0094570835 0.0707953688 
-     800 -10708.1733385055 -10736.0277775930 27.8544390876 -68.6354557276 -5388.1933954711 -5308.5094712719 -39.3249108500 0.0000000000 149.7507425941 21.6565725156 22.1751617515 3.3227650180 0.1222442823 -0.0531420670 -0.1677749693 
-     900 -10708.1827888042 -10737.2646739167 29.0818851126 -70.2218493216 -5387.9824857335 -5309.6527953488 -39.6293928345 0.0000000000 156.3497250098 21.6716950833 22.1680989334 3.3131455846 0.1650154385 -0.0820901425 0.0072049300 
-    1000 -10708.1804322657 -10736.1966428009 28.0162105352 -68.3753745517 -5388.2611029662 -5308.4521913187 -39.4833485160 0.0000000000 150.6204565501 21.6865468141 22.1602434319 3.3246621699 0.1213363701 -0.0688593023 0.1701174943 
-Loop time of 39.6206 on 4 procs for 1000 steps with 1440 atoms
-
-Performance: 2.181 ns/day, 11.006 hours/ns, 25.239 timesteps/s
-98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 34.948     | 37.122     | 39.309     |  31.6 | 93.69
-Bond    | 0.00046444 | 0.0005914  | 0.00089121 |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.20131    | 2.3895     | 4.565      | 124.7 |  6.03
-Output  | 0.069107   | 0.069157   | 0.069264   |   0.0 |  0.17
-Modify  | 0.010056   | 0.010403   | 0.010688   |   0.3 |  0.03
-Other   |            | 0.02875    |            |       |  0.07
-
-Nlocal:    360 ave 380 max 340 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    4716 ave 4736 max 4696 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    35100 ave 37050 max 33150 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-FullNghs:  70200 ave 74100 max 66300 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 280800
-Ave neighs/atom = 195
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:39
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/gr_hBN_Cstack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/gr_hBN_Cstack_2L_noH.data
similarity index 100%
rename from examples/USER/misc/ilp_graphene_hbn/gr-hBN/gr_hBN_Cstack_2L_noH.data
rename to examples/USER/misc/ilp_graphene_hbn/gr_hBN_Cstack_2L_noH.data
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/hBN_AA_prime_stack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/hBN_AA_prime_stack_2L_noH.data
similarity index 100%
rename from examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/hBN_AA_prime_stack_2L_noH.data
rename to examples/USER/misc/ilp_graphene_hbn/hBN_AA_prime_stack_2L_noH.data
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene b/examples/USER/misc/ilp_graphene_hbn/in.bilayer-graphene
similarity index 100%
rename from examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene
rename to examples/USER/misc/ilp_graphene_hbn/in.bilayer-graphene
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/in.bilayer-hBN b/examples/USER/misc/ilp_graphene_hbn/in.bilayer-hBN
similarity index 91%
rename from examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/in.bilayer-hBN
rename to examples/USER/misc/ilp_graphene_hbn/in.bilayer-hBN
index 0e02104d59..1cf982d8dc 100644
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/in.bilayer-hBN
+++ b/examples/USER/misc/ilp_graphene_hbn/in.bilayer-hBN
@@ -49,9 +49,8 @@ variable 	Erep     equal c_2[2]  # repulsive  energy
 
 ############# Output ###############
 thermo          100
-thermo_style    custom step cpu etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp
-thermo_modify   line one format float %.10f
-thermo_modify   flush yes norm no lost error
+thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp
+thermo_modify   lost warn
 
 ###### Run molecular dynamics ######
 run 		1000
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN b/examples/USER/misc/ilp_graphene_hbn/in.grhBN
similarity index 96%
rename from examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN
rename to examples/USER/misc/ilp_graphene_hbn/in.grhBN
index 1ae1704dec..46c42e0d6d 100644
--- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN
+++ b/examples/USER/misc/ilp_graphene_hbn/in.grhBN
@@ -50,8 +50,7 @@ variable  	Ecoul    equal  c_3
 
 ############# Output ##############
 thermo          100
-thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp 
-thermo_modify   line one format float %.10f
+thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp
 
 ###### Run molecular dynamics ######
 run 		1000
diff --git a/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn b/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn
index da813b3d10..9b122e194e 100644
--- a/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn
+++ b/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn
@@ -32,14 +32,6 @@ neigh_modify    every 1
 neigh_modify    delay 0
 neigh_modify    check yes
 
-# calculate the COM
-variable        adsxcom equal xcm(adsorbate,x)
-variable        adsycom equal xcm(adsorbate,y)
-variable        adszcom equal xcm(adsorbate,z)
-variable        adsvxcom equal vcm(adsorbate,x)
-variable        adsvycom equal vcm(adsorbate,y)
-variable        adsvzcom equal vcm(adsorbate,z)
-
 #### Simulation settings ####
 timestep  0.001
 #velocity  adsorbate create 300.0 12345
@@ -51,19 +43,16 @@ compute   1 all pair coul/shield ecoul
 compute   2 all pair ilp/graphene/hbn
 variable  Tersoff  equal c_0
 variable  Ecoul    equal c_1
-variable  EILP     equal c_2
-
-# Calculate the pair potential between the substrate and slider
-compute         sldsub adsorbate group/group membrane
-variable        Evdw equal c_sldsub
+variable  ILP      equal c_2
+variable  Evdw     equal c_2[1]
+variable  Erep     equal c_2[2]
 
 ############################
 
 # Output
 thermo          100
-thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3]
-thermo_modify   line one format float %.10f
-thermo_modify   flush yes norm no lost warn #ignore
+thermo_style    custom step etotal pe ke v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw temp
+thermo_modify   lost warn #ignore
 
 #dump            1 all custom 1000 traj.lammpstrj id mol type xu yu zu
 #dump_modify     1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
diff --git a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1
deleted file mode 100644
index fc10948f9a..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1
+++ /dev/null
@@ -1,168 +0,0 @@
-LAMMPS (8 Mar 2018)
-  using 1 OpenMP thread(s) per MPI task
-# Initialization
-units           metal
-boundary        p p p
-atom_style      full
-processors      * * 1     # domain decomposition over x and y
-
-# System and atom definition
-# we use 2 atom types so that inter- and intra-layer
-# interactions can be specified separately
-read_data       hBN_AB_stack_2L_noH_equi_300K.data
-  orthogonal box = (0 0 0) to (43.38 42.5773 100)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  1360 atoms
-  reading velocities ...
-  1360 velocities
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-mass            1 10.8110   # boron mass (g/mole) | membrane
-mass            2 14.0067   # nitrogen mass (g/mole) | adsorbate
-mass            3 10.8110   # boron mass (g/mole) | membrane
-mass            4 14.0067   # nitrogen mass (g/mole) | adsorbate
-# Separate atom groups
-group membrane  type 1 2
-680 atoms in group membrane
-group adsorbate type 3 4
-680 atoms in group adsorbate
-
-######################## Potential defition ########################
-pair_style  hybrid/overlay  tersoff  ilp/graphene/hbn 16.0 coul/shield 16.0 1
-####################################################################
-pair_coeff  * * tersoff          BNC.tersoff   NULL NULL B N  # chemical
-Reading potential file BNC.tersoff with DATE: 2013-03-21
-pair_coeff  * * ilp/graphene/hbn BNCH-old.ILP  B N B N  # long range
-pair_coeff  1 3 coul/shield 0.70
-pair_coeff  1 4 coul/shield 0.69498201415576216335
-pair_coeff  2 3 coul/shield 0.69498201415576216335
-pair_coeff  2 4 coul/shield 0.69
-####################################################################
-# Neighbor update settings
-neighbor        2.0 bin
-neigh_modify    every 1
-neigh_modify    delay 0
-neigh_modify    check yes
-
-# calculate the COM
-variable        adsxcom equal xcm(adsorbate,x)
-variable        adsycom equal xcm(adsorbate,y)
-variable        adszcom equal xcm(adsorbate,z)
-variable        adsvxcom equal vcm(adsorbate,x)
-variable        adsvycom equal vcm(adsorbate,y)
-variable        adsvzcom equal vcm(adsorbate,z)
-
-#### Simulation settings ####
-timestep  0.001
-#velocity  adsorbate create 300.0 12345
-fix       subf membrane setforce 0.0 0.0 0.0
-fix       thermostat all nve
-
-compute   0 all pair tersoff
-compute   1 all pair coul/shield ecoul
-compute   2 all pair ilp/graphene/hbn
-variable  Tersoff  equal c_0
-variable  Ecoul    equal c_1
-variable  EILP     equal c_2
-
-# Calculate the pair potential between the substrate and slider
-compute         sldsub adsorbate group/group membrane
-variable        Evdw equal c_sldsub
-
-############################
-
-# Output
-thermo          100
-thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3]
-thermo_modify   line one format float %.10f
-thermo_modify   flush yes norm no lost warn #ignore
-
-#dump            1 all custom 1000 traj.lammpstrj id mol type xu yu zu
-#dump_modify     1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
-
-###### Run molecular dynamics ######
-run 1000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 18
-  ghost atom cutoff = 18
-  binsize = 9, bins = 5 5 12
-  6 neighbor lists, perpetual/occasional/extra = 5 1 0
-  (1) pair tersoff, perpetual, skip from (5)
-      attributes: full, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (2) pair ilp/graphene/hbn, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (3) pair coul/shield, perpetual, skip from (6)
-      attributes: half, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (4) compute group/group, occasional, copy from (6)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) neighbor class addition, perpetual, copy from (2)
-      attributes: full, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (6) neighbor class addition, perpetual, half/full from (5)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 57.85 | 57.85 | 57.85 Mbytes
-Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] 
-       0 -5114.6628078598 -5127.8586355055 13.1958276458 -75.3652234209 -5091.4120857465 -36.0831137829 -0.3634359761 75.1194741238 20.9113202537 20.6582215878 3.2895976612 -0.0495147937 -0.0552233516 -0.0166592619 -0.1742790202 -0.0884665936 -0.8010816801 
-     100 -5114.6620580583 -5127.6958349342 13.0337768758 -75.2249487778 -5091.2407919311 -36.0927601416 -0.3622828614 74.1969727889 20.9076129631 20.6534162972 3.2908118318 -0.0234802196 -0.0397832410 0.0332404745 -0.2430042439 -0.1598109185 -0.5351246275 
-     200 -5114.6630637865 -5127.5945140906 12.9314503041 -74.6445167393 -5091.1507571912 -36.0866688941 -0.3570880053 73.6144615235 20.9067696105 20.6505240051 3.2976575241 0.0078967872 -0.0170385302 0.0850447973 -0.2934041648 -0.2405295165 0.2309200807 
-     300 -5114.6693830121 -5128.3286231421 13.6592401300 -74.2223518942 -5091.8645555419 -36.1107860098 -0.3532815904 77.7575278367 20.9090146500 20.6502445717 3.3024525026 0.0352437329 0.0112279015 -0.0021399216 -0.2166516175 -0.2410661267 0.9007458614 
-     400 -5114.6614035404 -5127.6423784754 12.9809749350 -74.6548295432 -5091.2348011465 -36.0496340516 -0.3579432773 73.8963888364 20.9136276183 20.6526810045 3.2977225951 0.0556629502 0.0358324354 -0.0738287296 -0.1431221016 -0.1626739623 0.0673046122 
-     500 -5114.6599876234 -5127.4097813122 12.7497936887 -75.2268687829 -5090.9284608504 -36.1195707042 -0.3617497575 72.5803506074 20.9197050770 20.6571510311 3.2909058903 0.0631939085 0.0530269602 -0.0516940297 -0.0112976844 -0.1217009147 -0.4713422319 
-     600 -5114.6672773464 -5128.0912983829 13.4240210364 -75.3848112535 -5091.6338883189 -36.0938401510 -0.3635699131 76.4185034811 20.9258252862 20.6628322031 3.2892805234 0.0573396226 0.0579085440 0.0291853982 0.1059950758 0.0102266125 -0.7683214794 
-     700 -5114.6609647250 -5127.7466720637 13.0857073388 -74.7981789470 -5091.2811095008 -36.1066385732 -0.3589239897 74.4925957063 20.9307092134 20.6683554324 3.2957959411 0.0396744013 0.0503347378 0.0818267711 0.1737903706 0.1258761156 0.1307185989 
-     800 -5114.6622627667 -5128.0130406264 13.3507778597 -74.2952448854 -5091.5693975625 -36.0897180314 -0.3539250325 76.0015543464 20.9334441079 20.6725125240 3.3019570181 0.0142277646 0.0313116646 0.0291673132 0.2457478793 0.1912082770 0.7239823553 
-     900 -5114.6675469561 -5128.1496933801 13.4821464240 -74.3644898573 -5091.6703861750 -36.1246785145 -0.3546286905 76.7493920516 20.9334403558 20.6744181494 3.3005582394 -0.0141399355 0.0063543986 -0.0561206619 0.2370151923 0.2115707560 0.7822017606 
-    1000 -5114.6683146144 -5128.3364609113 13.6681462969 -75.1091579020 -5091.9370210069 -36.0375964349 -0.3618434694 77.8082276935 20.9306643096 20.6737238853 3.2922181699 -0.0411219854 -0.0200694204 -0.0788193565 0.2225175431 0.2377413412 -0.5875288557 
-Loop time of 202.063 on 1 procs for 1000 steps with 1360 atoms
-
-Performance: 0.428 ns/day, 56.129 hours/ns, 4.949 timesteps/s
-91.0% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 201.4      | 201.4      | 201.4      |   0.0 | 99.67
-Bond    | 0.00092697 | 0.00092697 | 0.00092697 |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.086005   | 0.086005   | 0.086005   |   0.0 |  0.04
-Output  | 0.50438    | 0.50438    | 0.50438    |   0.0 |  0.25
-Modify  | 0.038846   | 0.038846   | 0.038846   |   0.0 |  0.02
-Other   |            | 0.03093    |            |       |  0.02
-
-Nlocal:    1360 ave 1360 max 1360 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    7840 ave 7840 max 7840 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    249628 ave 249628 max 249628 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  253390 ave 253390 max 253390 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 253390
-Ave neighs/atom = 186.316
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:03:22
diff --git a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4
deleted file mode 100644
index 5cd3518918..0000000000
--- a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4
+++ /dev/null
@@ -1,168 +0,0 @@
-LAMMPS (8 Mar 2018)
-  using 1 OpenMP thread(s) per MPI task
-# Initialization
-units           metal
-boundary        p p p
-atom_style      full
-processors      * * 1     # domain decomposition over x and y
-
-# System and atom definition
-# we use 2 atom types so that inter- and intra-layer
-# interactions can be specified separately
-read_data       hBN_AB_stack_2L_noH_equi_300K.data
-  orthogonal box = (0 0 0) to (43.38 42.5773 100)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  1360 atoms
-  reading velocities ...
-  1360 velocities
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-mass            1 10.8110   # boron mass (g/mole) | membrane
-mass            2 14.0067   # nitrogen mass (g/mole) | adsorbate
-mass            3 10.8110   # boron mass (g/mole) | membrane
-mass            4 14.0067   # nitrogen mass (g/mole) | adsorbate
-# Separate atom groups
-group membrane  type 1 2
-680 atoms in group membrane
-group adsorbate type 3 4
-680 atoms in group adsorbate
-
-######################## Potential defition ########################
-pair_style  hybrid/overlay  tersoff  ilp/graphene/hbn 16.0 coul/shield 16.0 1
-####################################################################
-pair_coeff  * * tersoff          BNC.tersoff   NULL NULL B N  # chemical
-Reading potential file BNC.tersoff with DATE: 2013-03-21
-pair_coeff  * * ilp/graphene/hbn BNCH-old.ILP  B N B N  # long range
-pair_coeff  1 3 coul/shield 0.70
-pair_coeff  1 4 coul/shield 0.69498201415576216335
-pair_coeff  2 3 coul/shield 0.69498201415576216335
-pair_coeff  2 4 coul/shield 0.69
-####################################################################
-# Neighbor update settings
-neighbor        2.0 bin
-neigh_modify    every 1
-neigh_modify    delay 0
-neigh_modify    check yes
-
-# calculate the COM
-variable        adsxcom equal xcm(adsorbate,x)
-variable        adsycom equal xcm(adsorbate,y)
-variable        adszcom equal xcm(adsorbate,z)
-variable        adsvxcom equal vcm(adsorbate,x)
-variable        adsvycom equal vcm(adsorbate,y)
-variable        adsvzcom equal vcm(adsorbate,z)
-
-#### Simulation settings ####
-timestep  0.001
-#velocity  adsorbate create 300.0 12345
-fix       subf membrane setforce 0.0 0.0 0.0
-fix       thermostat all nve
-
-compute   0 all pair tersoff
-compute   1 all pair coul/shield ecoul
-compute   2 all pair ilp/graphene/hbn
-variable  Tersoff  equal c_0
-variable  Ecoul    equal c_1
-variable  EILP     equal c_2
-
-# Calculate the pair potential between the substrate and slider
-compute         sldsub adsorbate group/group membrane
-variable        Evdw equal c_sldsub
-
-############################
-
-# Output
-thermo          100
-thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3]
-thermo_modify   line one format float %.10f
-thermo_modify   flush yes norm no lost warn #ignore
-
-#dump            1 all custom 1000 traj.lammpstrj id mol type xu yu zu
-#dump_modify     1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
-
-###### Run molecular dynamics ######
-run 1000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 18
-  ghost atom cutoff = 18
-  binsize = 9, bins = 5 5 12
-  6 neighbor lists, perpetual/occasional/extra = 5 1 0
-  (1) pair tersoff, perpetual, skip from (5)
-      attributes: full, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (2) pair ilp/graphene/hbn, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (3) pair coul/shield, perpetual, skip from (6)
-      attributes: half, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (4) compute group/group, occasional, copy from (6)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (5) neighbor class addition, perpetual, copy from (2)
-      attributes: full, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-  (6) neighbor class addition, perpetual, half/full from (5)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 30.63 | 30.63 | 30.64 Mbytes
-Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] 
-       0 -5114.6628078598 -5127.8586355055 13.1958276458 -75.3652234209 -5091.4120857465 -36.0831137829 -0.3634359761 75.1194741238 20.9113202537 20.6582215878 3.2895976612 -0.0495147937 -0.0552233516 -0.0166592619 -0.1742790202 -0.0884665936 -0.8010816801 
-     100 -5114.6620580583 -5127.6958349342 13.0337768758 -75.2249487778 -5091.2407919311 -36.0927601416 -0.3622828614 74.1969727889 20.9076129631 20.6534162972 3.2908118318 -0.0234802196 -0.0397832410 0.0332404745 -0.2430042439 -0.1598109185 -0.5351246275 
-     200 -5114.6630637865 -5127.5945140906 12.9314503041 -74.6445167393 -5091.1507571912 -36.0866688941 -0.3570880053 73.6144615235 20.9067696105 20.6505240051 3.2976575241 0.0078967872 -0.0170385302 0.0850447973 -0.2934041648 -0.2405295165 0.2309200807 
-     300 -5114.6693830121 -5128.3286231421 13.6592401300 -74.2223518942 -5091.8645555419 -36.1107860098 -0.3532815904 77.7575278367 20.9090146500 20.6502445717 3.3024525026 0.0352437329 0.0112279015 -0.0021399216 -0.2166516175 -0.2410661267 0.9007458614 
-     400 -5114.6614035404 -5127.6423784754 12.9809749350 -74.6548295432 -5091.2348011465 -36.0496340516 -0.3579432773 73.8963888364 20.9136276183 20.6526810045 3.2977225951 0.0556629502 0.0358324354 -0.0738287296 -0.1431221016 -0.1626739623 0.0673046122 
-     500 -5114.6599876234 -5127.4097813122 12.7497936887 -75.2268687829 -5090.9284608504 -36.1195707042 -0.3617497575 72.5803506074 20.9197050770 20.6571510311 3.2909058903 0.0631939085 0.0530269602 -0.0516940297 -0.0112976844 -0.1217009147 -0.4713422319 
-     600 -5114.6672773464 -5128.0912983829 13.4240210364 -75.3848112535 -5091.6338883189 -36.0938401510 -0.3635699131 76.4185034811 20.9258252862 20.6628322031 3.2892805234 0.0573396226 0.0579085440 0.0291853982 0.1059950758 0.0102266125 -0.7683214794 
-     700 -5114.6609647250 -5127.7466720637 13.0857073388 -74.7981789470 -5091.2811095008 -36.1066385732 -0.3589239897 74.4925957063 20.9307092134 20.6683554324 3.2957959411 0.0396744013 0.0503347378 0.0818267711 0.1737903706 0.1258761156 0.1307185989 
-     800 -5114.6622627667 -5128.0130406264 13.3507778597 -74.2952448854 -5091.5693975625 -36.0897180314 -0.3539250325 76.0015543464 20.9334441079 20.6725125240 3.3019570181 0.0142277646 0.0313116646 0.0291673132 0.2457478793 0.1912082770 0.7239823553 
-     900 -5114.6675469561 -5128.1496933801 13.4821464240 -74.3644898573 -5091.6703861750 -36.1246785145 -0.3546286905 76.7493920516 20.9334403558 20.6744181494 3.3005582394 -0.0141399355 0.0063543986 -0.0561206619 0.2370151923 0.2115707560 0.7822017606 
-    1000 -5114.6683146144 -5128.3364609113 13.6681462969 -75.1091579020 -5091.9370210069 -36.0375964349 -0.3618434694 77.8082276935 20.9306643096 20.6737238853 3.2922181699 -0.0411219854 -0.0200694204 -0.0788193565 0.2225175431 0.2377413412 -0.5875288557 
-Loop time of 53.3155 on 4 procs for 1000 steps with 1360 atoms
-
-Performance: 1.621 ns/day, 14.810 hours/ns, 18.756 timesteps/s
-97.6% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 49.475     | 50.978     | 52.988     |  18.0 | 95.62
-Bond    | 0.00045061 | 0.00066602 | 0.00086665 |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.16491    | 2.1759     | 3.679      |  87.0 |  4.08
-Output  | 0.11871    | 0.11882    | 0.11911    |   0.0 |  0.22
-Modify  | 0.012956   | 0.013504   | 0.01387    |   0.3 |  0.03
-Other   |            | 0.02828    |            |       |  0.05
-
-Nlocal:    340 ave 346 max 336 min
-Histogram: 1 0 1 0 1 0 0 0 0 1
-Nghost:    4537.5 ave 4540 max 4534 min
-Histogram: 1 0 0 0 0 0 2 0 0 1
-Neighs:    62407 ave 62413 max 62402 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-FullNghs:  63347.5 ave 65585 max 61866 min
-Histogram: 1 1 0 1 0 0 0 0 0 1
-
-Total # of neighbors = 253926
-Ave neighs/atom = 186.71
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:53
diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.1
new file mode 100644
index 0000000000..df3a7b70ab
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.1
@@ -0,0 +1,127 @@
+LAMMPS (31 Jul 2019)
+  using 1 OpenMP thread(s) per MPI task
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use different molecule ids for each layer of hBN
+# so that inter- and intra-layer
+# interactions can be specified separately
+
+read_data       Bi_gr_AB_stack_2L_noH.data
+  orthogonal box = (0 0 0) to (42.6 41.8117 100)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  1360 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000290871 secs
+  read_data CPU = 0.00159073 secs
+mass            1 12.0107   # carbon mass (g/mole) | membrane
+mass            2 12.0107   # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group		layer1 molecule 1
+680 atoms in group layer1
+group		layer2 molecule 2
+680 atoms in group layer2
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay  rebo  ilp/graphene/hbn 16.0
+####################################################################
+pair_coeff  * * rebo               CH.rebo   C  C  # chemical
+Reading potential file CH.rebo with DATE: 2018-7-3
+pair_coeff  * * ilp/graphene/hbn   BNCH.ILP  C  C  # long range
+####################################################################
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+
+#### Simulation settings ####
+timestep	0.001
+velocity	all create 300.0 12345
+
+compute   	0 all pair rebo
+compute  	1 all pair ilp/graphene/hbn
+variable  	REBO  equal c_0     # REBO energy
+variable  	ILP   equal c_1     # total interlayer energy
+variable  	Evdw  equal c_1[1]  # attractive energy
+variable 	Erep  equal c_1[2]  # repulsive  energy
+
+############################
+
+# Output
+thermo          100
+thermo_style    custom step etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp
+thermo_modify   lost warn
+
+###### Run molecular dynamics ######
+fix       	thermostat all nve
+run 	  	1000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 5 5 12
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair rebo, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) pair ilp/graphene/hbn, perpetual, copy from (1)
+      attributes: full, newton on, ghost
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 17.21 | 17.21 | 17.21 Mbytes
+Step TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp 
+       0   -10037.285   -10089.985    52.699361   -10057.189   -32.795185    43.640104   -76.435288          300 
+     100   -10037.034   -10064.765     27.73131   -10032.181    -32.58421    34.730868   -67.315078    157.86516 
+     200   -10036.963   -10061.144     24.18111   -10028.856   -32.288132    28.179936   -60.468068    137.65505 
+     300   -10037.003     -10063.5    26.496726   -10030.823   -32.677105    34.923849   -67.600954    150.83708 
+     400   -10037.032   -10064.389    27.356526   -10031.853   -32.535415    44.242347   -76.777762    155.73164 
+     500   -10037.023   -10064.114    27.090279   -10031.431   -32.682418    37.229232    -69.91165    154.21598 
+     600   -10037.003   -10063.657    26.653718   -10031.327   -32.329664    28.509073   -60.838737    151.73078 
+     700   -10037.004    -10063.35    26.345697   -10030.801   -32.549231    32.564686   -65.113917    149.97732 
+     800   -10037.025   -10064.219    27.194765   -10031.766   -32.453653    43.381557    -75.83521    154.81078 
+     900   -10037.028   -10064.668    27.639127   -10032.167   -32.500121     39.99345   -72.493571    157.34039 
+    1000   -10037.003   -10063.662    26.658825   -10031.337   -32.325053    29.573578   -61.898631    151.75986 
+Loop time of 149.887 on 1 procs for 1000 steps with 1360 atoms
+
+Performance: 0.576 ns/day, 41.635 hours/ns, 6.672 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 149.75     | 149.75     | 149.75     |   0.0 | 99.91
+Bond    | 0.00024772 | 0.00024772 | 0.00024772 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.086328   | 0.086328   | 0.086328   |   0.0 |  0.06
+Output  | 0.00036383 | 0.00036383 | 0.00036383 |   0.0 |  0.00
+Modify  | 0.028636   | 0.028636   | 0.028636   |   0.0 |  0.02
+Other   |            | 0.01708    |            |       |  0.01
+
+Nlocal:    1360 ave 1360 max 1360 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    7964 ave 7964 max 7964 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  1.037e+06 ave 1.037e+06 max 1.037e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1037000
+Ave neighs/atom = 762.5
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:02:30
diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.4
new file mode 100644
index 0000000000..9ecc05ce6d
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.4
@@ -0,0 +1,127 @@
+LAMMPS (31 Jul 2019)
+  using 1 OpenMP thread(s) per MPI task
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use different molecule ids for each layer of hBN
+# so that inter- and intra-layer
+# interactions can be specified separately
+
+read_data       Bi_gr_AB_stack_2L_noH.data
+  orthogonal box = (0 0 0) to (42.6 41.8117 100)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  1360 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000157118 secs
+  read_data CPU = 0.00145698 secs
+mass            1 12.0107   # carbon mass (g/mole) | membrane
+mass            2 12.0107   # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group		layer1 molecule 1
+680 atoms in group layer1
+group		layer2 molecule 2
+680 atoms in group layer2
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay  rebo  ilp/graphene/hbn 16.0
+####################################################################
+pair_coeff  * * rebo               CH.rebo   C  C  # chemical
+Reading potential file CH.rebo with DATE: 2018-7-3
+pair_coeff  * * ilp/graphene/hbn   BNCH.ILP  C  C  # long range
+####################################################################
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+
+#### Simulation settings ####
+timestep	0.001
+velocity	all create 300.0 12345
+
+compute   	0 all pair rebo
+compute  	1 all pair ilp/graphene/hbn
+variable  	REBO  equal c_0     # REBO energy
+variable  	ILP   equal c_1     # total interlayer energy
+variable  	Evdw  equal c_1[1]  # attractive energy
+variable 	Erep  equal c_1[2]  # repulsive  energy
+
+############################
+
+# Output
+thermo          100
+thermo_style    custom step etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp
+thermo_modify   lost warn
+
+###### Run molecular dynamics ######
+fix       	thermostat all nve
+run 	  	1000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 5 5 12
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair rebo, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) pair ilp/graphene/hbn, perpetual, copy from (1)
+      attributes: full, newton on, ghost
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 9.879 | 9.879 | 9.879 Mbytes
+Step TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp 
+       0   -10037.285   -10089.985    52.699361   -10057.189   -32.795185    43.640104   -76.435288          300 
+     100   -10037.034   -10064.765     27.73131   -10032.181    -32.58421    34.730868   -67.315078    157.86516 
+     200   -10036.963   -10061.144     24.18111   -10028.856   -32.288132    28.179936   -60.468068    137.65505 
+     300   -10037.003     -10063.5    26.496726   -10030.823   -32.677105    34.923849   -67.600954    150.83708 
+     400   -10037.032   -10064.389    27.356526   -10031.853   -32.535415    44.242347   -76.777762    155.73164 
+     500   -10037.023   -10064.114    27.090279   -10031.431   -32.682418    37.229232    -69.91165    154.21598 
+     600   -10037.003   -10063.657    26.653718   -10031.327   -32.329664    28.509073   -60.838737    151.73078 
+     700   -10037.004    -10063.35    26.345697   -10030.801   -32.549231    32.564686   -65.113917    149.97732 
+     800   -10037.025   -10064.219    27.194765   -10031.766   -32.453653    43.381557    -75.83521    154.81078 
+     900   -10037.028   -10064.668    27.639127   -10032.167   -32.500121     39.99345   -72.493571    157.34039 
+    1000   -10037.003   -10063.662    26.658825   -10031.337   -32.325053    29.573578   -61.898631    151.75986 
+Loop time of 44.6551 on 4 procs for 1000 steps with 1360 atoms
+
+Performance: 1.935 ns/day, 12.404 hours/ns, 22.394 timesteps/s
+93.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 40.304     | 41.221     | 41.998     |   9.5 | 92.31
+Bond    | 0.00027633 | 0.00029379 | 0.00031424 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 2.5678     | 3.3334     | 4.2403     |  32.9 |  7.46
+Output  | 0.0051446  | 0.0054518  | 0.0059683  |   0.4 |  0.01
+Modify  | 0.0088317  | 0.009002   | 0.0090654  |   0.1 |  0.02
+Other   |            | 0.08586    |            |       |  0.19
+
+Nlocal:    340 ave 340 max 340 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    4628 ave 4628 max 4628 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  259250 ave 259250 max 259250 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1037000
+Ave neighs/atom = 762.5
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:44
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.1
similarity index 56%
rename from examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1
rename to examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.1
index abebb8df27..c5c6e94f15 100644
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1
+++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (5 Jun 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
+LAMMPS (31 Jul 2019)
   using 1 OpenMP thread(s) per MPI task
 # Initialization
 units           metal
@@ -20,8 +19,8 @@ read_data       hBN_AA_prime_stack_2L_noH.data
   0 = max # of 1-3 neighbors
   0 = max # of 1-4 neighbors
   1 = max # of special neighbors
-  special bonds CPU = 0.000162885 secs
-  read_data CPU = 0.00152144 secs
+  special bonds CPU = 0.000375509 secs
+  read_data CPU = 0.00181293 secs
 mass            1 10.8110   # boron mass (g/mole) | membrane
 mass            2 14.0067   # nitrogen mass (g/mole) | adsorbate
 mass            3 10.8110   # boron mass (g/mole) | membrane
@@ -65,9 +64,8 @@ variable 	Erep     equal c_2[2]  # repulsive  energy
 
 ############# Output ###############
 thermo          100
-thermo_style    custom step cpu etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp
-thermo_modify   line one format float %.10f
-thermo_modify   flush yes norm no lost error
+thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp
+thermo_modify   lost warn
 
 ###### Run molecular dynamics ######
 run 		1000
@@ -98,34 +96,34 @@ Neighbor list info ...
       pair build: halffull/newton
       stencil: none
       bin: none
-Per MPI rank memory allocation (min/avg/max) = 39.16 | 39.16 | 39.16 Mbytes
-Step CPU TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp 
-       0 0.0000000000 -10193.1380848266 -10245.8374459431 52.6993611165 -77.5570687695 -10208.7302118650 -36.7764829084 40.7805858612 -77.5570687695 -0.3307511697 300.0000000000 
-     100 6.7965245070 -10192.8138221665 -10215.1933919318 22.3795697653 -80.9976194405 -10177.8775571602 -36.9677356248 44.0298838157 -80.9976194405 -0.3480991468 127.3994748197 
-     200 13.6121753111 -10192.9217984546 -10221.8066529747 28.8848545200 -86.3703194681 -10184.2512197444 -37.1689855905 49.2013338776 -86.3703194681 -0.3864476398 164.4319052911 
-     300 20.4697002331 -10192.8780091121 -10219.0294731325 26.1514640204 -83.0639240055 -10182.3487520151 -36.3041195435 46.7598044620 -83.0639240055 -0.3766015739 148.8716189324 
-     400 27.2477328760 -10192.8915023008 -10218.8337311224 25.9422288216 -78.3942416895 -10181.3978178066 -37.1109676261 41.2832740634 -78.3942416895 -0.3249456897 147.6805122794 
-     500 34.0398510781 -10192.9091924320 -10221.3314056924 28.4222132604 -81.7685306349 -10184.0302799036 -36.9462261394 44.8223044955 -81.7685306349 -0.3548996493 161.7982419039 
-     600 40.8147194131 -10192.8859685989 -10219.3709182378 26.4849496389 -86.2783346104 -10182.6694059460 -36.2951497597 49.9831848507 -86.2783346104 -0.4063625321 150.7700420526 
-     700 47.6096971680 -10192.9015812429 -10220.9496893393 28.0481080963 -82.2887300963 -10183.2081700333 -37.3937397296 44.8949903667 -82.2887300963 -0.3477795764 159.6685851711 
-     800 54.4165411390 -10192.8798040842 -10218.5099898620 25.6301857778 -78.0110194568 -10181.4267315419 -36.7542088970 41.2568105599 -78.0110194568 -0.3290494232 145.9041546318 
-     900 61.2580328170 -10192.8940657565 -10220.5595028458 27.6654370893 -82.4743793723 -10183.8013123118 -36.3811572492 46.0932221231 -82.4743793723 -0.3770332848 157.4901659330 
-    1000 68.0452993071 -10192.8973362869 -10219.0104657947 26.1131295079 -87.1256831340 -10181.2524878789 -37.3618984004 49.7637847337 -87.1256831340 -0.3960795154 148.6533932553 
-Loop time of 68.0453 on 1 procs for 1000 steps with 1360 atoms
+Per MPI rank memory allocation (min/avg/max) = 35.9 | 35.9 | 35.9 Mbytes
+Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp 
+       0   -10193.138   -10245.837    52.699361   -77.557069    -10208.73   -36.776483    40.780586   -77.557069  -0.33075117          300 
+     100   -10192.814   -10215.193     22.37957   -80.997619   -10177.878   -36.967736    44.029884   -80.997619  -0.34809915    127.39947 
+     200   -10192.922   -10221.807    28.884855   -86.370319   -10184.251   -37.168986    49.201334   -86.370319  -0.38644764    164.43191 
+     300   -10192.878   -10219.029    26.151464   -83.063924   -10182.349    -36.30412    46.759804   -83.063924  -0.37660157    148.87162 
+     400   -10192.892   -10218.834    25.942229   -78.394242   -10181.398   -37.110968    41.283274   -78.394242  -0.32494569    147.68051 
+     500   -10192.909   -10221.331    28.422213   -81.768531    -10184.03   -36.946226    44.822304   -81.768531  -0.35489965    161.79824 
+     600   -10192.886   -10219.371     26.48495   -86.278335   -10182.669    -36.29515    49.983185   -86.278335  -0.40636253    150.77004 
+     700   -10192.902    -10220.95    28.048108    -82.28873   -10183.208    -37.39374     44.89499    -82.28873  -0.34777958    159.66859 
+     800    -10192.88    -10218.51    25.630186   -78.011019   -10181.427   -36.754209    41.256811   -78.011019  -0.32904942    145.90415 
+     900   -10192.894    -10220.56    27.665437   -82.474379   -10183.801   -36.381157    46.093222   -82.474379  -0.37703328    157.49017 
+    1000   -10192.897    -10219.01     26.11313   -87.125683   -10181.252   -37.361898    49.763785   -87.125683  -0.39607952    148.65339 
+Loop time of 211.527 on 1 procs for 1000 steps with 1360 atoms
 
-Performance: 1.270 ns/day, 18.901 hours/ns, 14.696 timesteps/s
-100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.408 ns/day, 58.757 hours/ns, 4.728 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 67.995     | 67.995     | 67.995     |   0.0 | 99.93
-Bond    | 0.00047219 | 0.00047219 | 0.00047219 |   0.0 |  0.00
+Pair    | 211.4      | 211.4      | 211.4      |   0.0 | 99.94
+Bond    | 0.00018859 | 0.00018859 | 0.00018859 |   0.0 |  0.00
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.030427   | 0.030427   | 0.030427   |   0.0 |  0.04
-Output  | 0.000568   | 0.000568   | 0.000568   |   0.0 |  0.00
-Modify  | 0.0089312  | 0.0089312  | 0.0089312  |   0.0 |  0.01
-Other   |            | 0.01005    |            |       |  0.01
+Comm    | 0.082034   | 0.082034   | 0.082034   |   0.0 |  0.04
+Output  | 0.00037289 | 0.00037289 | 0.00037289 |   0.0 |  0.00
+Modify  | 0.027928   | 0.027928   | 0.027928   |   0.0 |  0.01
+Other   |            | 0.0159     |            |       |  0.01
 
 Nlocal:    1360 ave 1360 max 1360 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -141,4 +139,4 @@ Ave neighs/atom = 739
 Ave special neighs/atom = 0
 Neighbor list builds = 0
 Dangerous builds = 0
-Total wall time: 0:01:08
+Total wall time: 0:03:31
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.4
similarity index 56%
rename from examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4
rename to examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.4
index 8ad5875282..7a0b7a269b 100644
--- a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4
+++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.4
@@ -1,5 +1,4 @@
-LAMMPS (5 Jun 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
+LAMMPS (31 Jul 2019)
   using 1 OpenMP thread(s) per MPI task
 # Initialization
 units           metal
@@ -20,8 +19,8 @@ read_data       hBN_AA_prime_stack_2L_noH.data
   0 = max # of 1-3 neighbors
   0 = max # of 1-4 neighbors
   1 = max # of special neighbors
-  special bonds CPU = 0.00013403 secs
-  read_data CPU = 0.00236647 secs
+  special bonds CPU = 0.000224352 secs
+  read_data CPU = 0.00160909 secs
 mass            1 10.8110   # boron mass (g/mole) | membrane
 mass            2 14.0067   # nitrogen mass (g/mole) | adsorbate
 mass            3 10.8110   # boron mass (g/mole) | membrane
@@ -65,9 +64,8 @@ variable 	Erep     equal c_2[2]  # repulsive  energy
 
 ############# Output ###############
 thermo          100
-thermo_style    custom step cpu etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp
-thermo_modify   line one format float %.10f
-thermo_modify   flush yes norm no lost error
+thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp
+thermo_modify   lost warn
 
 ###### Run molecular dynamics ######
 run 		1000
@@ -98,34 +96,34 @@ Neighbor list info ...
       pair build: halffull/newton
       stencil: none
       bin: none
-Per MPI rank memory allocation (min/avg/max) = 20.72 | 20.72 | 20.72 Mbytes
-Step CPU TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp 
-       0 0.0000000000 -10193.1380848270 -10245.8374459435 52.6993611165 -77.5570687695 -10208.7302118654 -36.7764829083 40.7805858612 -77.5570687695 -0.3307511697 300.0000000000 
-     100 2.1550989150 -10192.8138221665 -10215.1933919317 22.3795697653 -80.9976194405 -10177.8775571601 -36.9677356248 44.0298838158 -80.9976194405 -0.3480991468 127.3994748197 
-     200 4.3479236889 -10192.9217984546 -10221.8066529746 28.8848545200 -86.3703194681 -10184.2512197444 -37.1689855904 49.2013338777 -86.3703194681 -0.3864476398 164.4319052911 
-     300 6.5410459590 -10192.8780091121 -10219.0294731324 26.1514640204 -83.0639240055 -10182.3487520151 -36.3041195435 46.7598044620 -83.0639240055 -0.3766015739 148.8716189324 
-     400 8.7036962360 -10192.8915023008 -10218.8337311224 25.9422288216 -78.3942416895 -10181.3978178066 -37.1109676261 41.2832740634 -78.3942416895 -0.3249456897 147.6805122794 
-     500 10.8535934120 -10192.9091924320 -10221.3314056923 28.4222132604 -81.7685306349 -10184.0302799036 -36.9462261394 44.8223044955 -81.7685306349 -0.3548996493 161.7982419039 
-     600 12.9922130840 -10192.8859685988 -10219.3709182377 26.4849496389 -86.2783346104 -10182.6694059459 -36.2951497597 49.9831848507 -86.2783346104 -0.4063625321 150.7700420526 
-     700 15.1486390879 -10192.9015812430 -10220.9496893393 28.0481080963 -82.2887300963 -10183.2081700333 -37.3937397295 44.8949903668 -82.2887300963 -0.3477795764 159.6685851711 
-     800 17.3069961029 -10192.8798040842 -10218.5099898620 25.6301857778 -78.0110194568 -10181.4267315419 -36.7542088969 41.2568105599 -78.0110194568 -0.3290494232 145.9041546318 
-     900 19.4832645269 -10192.8940657564 -10220.5595028457 27.6654370893 -82.4743793723 -10183.8013123118 -36.3811572492 46.0932221231 -82.4743793723 -0.3770332848 157.4901659330 
-    1000 21.6507079899 -10192.8973362868 -10219.0104657947 26.1131295079 -87.1256831340 -10181.2524878789 -37.3618984003 49.7637847337 -87.1256831340 -0.3960795154 148.6533932553 
-Loop time of 21.6507 on 4 procs for 1000 steps with 1360 atoms
+Per MPI rank memory allocation (min/avg/max) = 18.99 | 18.99 | 18.99 Mbytes
+Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp 
+       0   -10193.138   -10245.837    52.699361   -77.557069    -10208.73   -36.776483    40.780586   -77.557069  -0.33075117          300 
+     100   -10192.814   -10215.193     22.37957   -80.997619   -10177.878   -36.967736    44.029884   -80.997619  -0.34809915    127.39947 
+     200   -10192.922   -10221.807    28.884855   -86.370319   -10184.251   -37.168986    49.201334   -86.370319  -0.38644764    164.43191 
+     300   -10192.878   -10219.029    26.151464   -83.063924   -10182.349    -36.30412    46.759804   -83.063924  -0.37660157    148.87162 
+     400   -10192.892   -10218.834    25.942229   -78.394242   -10181.398   -37.110968    41.283274   -78.394242  -0.32494569    147.68051 
+     500   -10192.909   -10221.331    28.422213   -81.768531    -10184.03   -36.946226    44.822304   -81.768531  -0.35489965    161.79824 
+     600   -10192.886   -10219.371     26.48495   -86.278335   -10182.669    -36.29515    49.983185   -86.278335  -0.40636253    150.77004 
+     700   -10192.902    -10220.95    28.048108    -82.28873   -10183.208    -37.39374     44.89499    -82.28873  -0.34777958    159.66859 
+     800    -10192.88    -10218.51    25.630186   -78.011019   -10181.427   -36.754209    41.256811   -78.011019  -0.32904942    145.90415 
+     900   -10192.894    -10220.56    27.665437   -82.474379   -10183.801   -36.381157    46.093222   -82.474379  -0.37703328    157.49017 
+    1000   -10192.897    -10219.01     26.11313   -87.125683   -10181.252   -37.361898    49.763785   -87.125683  -0.39607952    148.65339 
+Loop time of 68.3631 on 4 procs for 1000 steps with 1360 atoms
 
-Performance: 3.991 ns/day, 6.014 hours/ns, 46.188 timesteps/s
-99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 1.264 ns/day, 18.990 hours/ns, 14.628 timesteps/s
+98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 20.152     | 20.681     | 21.202     |   8.2 | 95.52
-Bond    | 0.00039643 | 0.00043971 | 0.00048381 |   0.0 |  0.00
+Pair    | 64.58      | 66.38      | 67.402     |  13.2 | 97.10
+Bond    | 0.0001719  | 0.00021869 | 0.00024033 |   0.0 |  0.00
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.43171    | 0.9526     | 1.482      |  38.2 |  4.40
-Output  | 0.00028839 | 0.00037988 | 0.00064771 |   0.0 |  0.00
-Modify  | 0.0046368  | 0.0047831  | 0.0050183  |   0.2 |  0.02
-Other   |            | 0.01106    |            |       |  0.05
+Comm    | 0.93767    | 1.9601     | 3.76       |  77.0 |  2.87
+Output  | 0.00033593 | 0.00061601 | 0.0014501  |   0.0 |  0.00
+Modify  | 0.0085733  | 0.0089303  | 0.0093236  |   0.4 |  0.01
+Other   |            | 0.01285    |            |       |  0.02
 
 Nlocal:    340 ave 340 max 340 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -141,4 +139,4 @@ Ave neighs/atom = 739
 Ave special neighs/atom = 0
 Neighbor list builds = 0
 Dangerous builds = 0
-Total wall time: 0:00:21
+Total wall time: 0:01:08
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.1
similarity index 60%
rename from examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.1
rename to examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.1
index 65e32502f0..f9f1dedff6 100644
--- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.1
+++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (5 Jun 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
+LAMMPS (31 Jul 2019)
   using 1 OpenMP thread(s) per MPI task
 # Initialization
 units           metal
@@ -20,8 +19,8 @@ read_data       gr_hBN_Cstack_2L_noH.data
   0 = max # of 1-3 neighbors
   0 = max # of 1-4 neighbors
   1 = max # of special neighbors
-  special bonds CPU = 0.000152684 secs
-  read_data CPU = 0.00139584 secs
+  special bonds CPU = 0.000282049 secs
+  read_data CPU = 0.00159025 secs
 mass            1 10.8110   # boron    mass (g/mole) | membrane
 mass            2 14.0067   # nitrogen mass (g/mole) | membrane
 mass            3 12.0107   # carbon   mass (g/mole) | adsorbate
@@ -68,7 +67,6 @@ variable  	Ecoul    equal  c_3
 ############# Output ##############
 thermo          100
 thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp
-thermo_modify   line one format float %.10f
 
 ###### Run molecular dynamics ######
 run 		1000
@@ -109,34 +107,34 @@ Neighbor list info ...
       pair build: halffull/newton
       stencil: none
       bin: none
-Per MPI rank memory allocation (min/avg/max) = 25.93 | 25.93 | 25.93 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 22.52 | 22.52 | 22.52 Mbytes
 Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul Temp 
-       0 -10707.2836653377 -10763.0852699342 55.8016045965 -75.2477261362 -5401.7347845703 -5322.2780768034 -39.0724085605 36.1753175757 -75.2477261362 0.0000000000 300.0000000000 
-     100 -10707.0738132278 -10737.1273434298 30.0535302020 -73.2173218622 -5389.9568321958 -5309.2004092412 -37.9701019928 35.2472198694 -73.2173218622 0.0000000000 161.5734731251 
-     200 -10707.0160305531 -10734.9317906949 27.9157601418 -71.6030968581 -5389.1293717071 -5307.7455440517 -38.0568749361 33.5462219220 -71.6030968581 0.0000000000 150.0804162013 
-     300 -10707.0133459577 -10734.9870508108 27.9737048532 -75.0821335395 -5388.9196081501 -5308.1164952096 -37.9509474511 37.1311860884 -75.0821335395 0.0000000000 150.3919379493 
-     400 -10707.0118845924 -10735.4980560195 28.4861714271 -76.3398711857 -5389.1656629670 -5308.1529507210 -38.1794423315 38.1604288542 -76.3398711857 0.0000000000 153.1470553564 
-     500 -10707.0073064907 -10734.6814074933 27.6741010026 -73.3123544614 -5388.7261058688 -5307.7383573628 -38.2169442617 35.0954101998 -73.3123544614 0.0000000000 148.7812108775 
-     600 -10707.0179599067 -10735.8330915547 28.8151316481 -71.9277634955 -5389.0797599186 -5308.5959984739 -38.1573331622 33.7704303333 -71.9277634955 0.0000000000 154.9156078382 
-     700 -10707.0202991119 -10735.6556762202 28.6353771083 -74.6793707186 -5389.2970704981 -5308.1866033124 -38.1720024097 36.5073683089 -74.6793707186 0.0000000000 153.9492133711 
-     800 -10707.0042706783 -10734.3516957279 27.3474250495 -76.3712879764 -5388.5923210533 -5307.7206382682 -38.0387364064 38.3325515700 -76.3712879764 0.0000000000 147.0249390530 
-     900 -10707.0144790011 -10735.8318835748 28.8174045738 -73.6993318112 -5388.9674133804 -5308.7963924816 -38.0680777128 35.6312540984 -73.6993318112 0.0000000000 154.9278275177 
-    1000 -10706.9953891527 -10733.5615396283 26.5661504756 -71.4398677888 -5388.0186485439 -5307.4414386685 -38.1014524159 33.3384153730 -71.4398677888 0.0000000000 142.8246589021 
-Loop time of 55.1175 on 1 procs for 1000 steps with 1440 atoms
+       0   -10707.284   -10763.085    55.801605   -75.247726   -5401.7348   -5322.2781   -39.072409    36.175318   -75.247726            0          300 
+     100   -10707.074   -10737.127     30.05353   -73.217322   -5389.9568   -5309.2004   -37.970102     35.24722   -73.217322            0    161.57347 
+     200   -10707.016   -10734.932     27.91576   -71.603097   -5389.1294   -5307.7455   -38.056875    33.546222   -71.603097            0    150.08042 
+     300   -10707.013   -10734.987    27.973705   -75.082134   -5388.9196   -5308.1165   -37.950947    37.131186   -75.082134            0    150.39194 
+     400   -10707.012   -10735.498    28.486171   -76.339871   -5389.1657    -5308.153   -38.179442    38.160429   -76.339871            0    153.14706 
+     500   -10707.007   -10734.681    27.674101   -73.312354   -5388.7261   -5307.7384   -38.216944     35.09541   -73.312354            0    148.78121 
+     600   -10707.018   -10735.833    28.815132   -71.927763   -5389.0798    -5308.596   -38.157333     33.77043   -71.927763            0    154.91561 
+     700    -10707.02   -10735.656    28.635377   -74.679371   -5389.2971   -5308.1866   -38.172002    36.507368   -74.679371            0    153.94921 
+     800   -10707.004   -10734.352    27.347425   -76.371288   -5388.5923   -5307.7206   -38.038736    38.332552   -76.371288            0    147.02494 
+     900   -10707.014   -10735.832    28.817405   -73.699332   -5388.9674   -5308.7964   -38.068078    35.631254   -73.699332            0    154.92783 
+    1000   -10706.995   -10733.562     26.56615   -71.439868   -5388.0186   -5307.4414   -38.101452    33.338415   -71.439868            0    142.82466 
+Loop time of 152.66 on 1 procs for 1000 steps with 1440 atoms
 
-Performance: 1.568 ns/day, 15.310 hours/ns, 18.143 timesteps/s
-100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.566 ns/day, 42.406 hours/ns, 6.550 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 55.062     | 55.062     | 55.062     |   0.0 | 99.90
-Bond    | 0.00046717 | 0.00046717 | 0.00046717 |   0.0 |  0.00
+Pair    | 152.52     | 152.52     | 152.52     |   0.0 | 99.91
+Bond    | 0.00023174 | 0.00023174 | 0.00023174 |   0.0 |  0.00
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.034313   | 0.034313   | 0.034313   |   0.0 |  0.06
-Output  | 0.00034028 | 0.00034028 | 0.00034028 |   0.0 |  0.00
-Modify  | 0.010012   | 0.010012   | 0.010012   |   0.0 |  0.02
-Other   |            | 0.01061    |            |       |  0.02
+Comm    | 0.087147   | 0.087147   | 0.087147   |   0.0 |  0.06
+Output  | 0.0004189  | 0.0004189  | 0.0004189  |   0.0 |  0.00
+Modify  | 0.029972   | 0.029972   | 0.029972   |   0.0 |  0.02
+Other   |            | 0.02057    |            |       |  0.01
 
 Nlocal:    1440 ave 1440 max 1440 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -152,4 +150,4 @@ Ave neighs/atom = 195
 Ave special neighs/atom = 0
 Neighbor list builds = 0
 Dangerous builds = 0
-Total wall time: 0:00:55
+Total wall time: 0:02:32
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.4
similarity index 60%
rename from examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.4
rename to examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.4
index 9ea23fb6e3..a7b97a81b7 100644
--- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.4
+++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.4
@@ -1,5 +1,4 @@
-LAMMPS (5 Jun 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88)
+LAMMPS (31 Jul 2019)
   using 1 OpenMP thread(s) per MPI task
 # Initialization
 units           metal
@@ -20,8 +19,8 @@ read_data       gr_hBN_Cstack_2L_noH.data
   0 = max # of 1-3 neighbors
   0 = max # of 1-4 neighbors
   1 = max # of special neighbors
-  special bonds CPU = 0.000148868 secs
-  read_data CPU = 0.00332732 secs
+  special bonds CPU = 0.00012207 secs
+  read_data CPU = 0.00357461 secs
 mass            1 10.8110   # boron    mass (g/mole) | membrane
 mass            2 14.0067   # nitrogen mass (g/mole) | membrane
 mass            3 12.0107   # carbon   mass (g/mole) | adsorbate
@@ -68,7 +67,6 @@ variable  	Ecoul    equal  c_3
 ############# Output ##############
 thermo          100
 thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp
-thermo_modify   line one format float %.10f
 
 ###### Run molecular dynamics ######
 run 		1000
@@ -109,34 +107,34 @@ Neighbor list info ...
       pair build: halffull/newton
       stencil: none
       bin: none
-Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 12.45 | 12.45 | 12.45 Mbytes
 Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul Temp 
-       0 -10707.2836653376 -10763.0852699341 55.8016045965 -75.2477261361 -5401.7347845703 -5322.2780768034 -39.0724085604 36.1753175757 -75.2477261361 0.0000000000 300.0000000000 
-     100 -10707.0738132277 -10737.1273434298 30.0535302020 -73.2173218622 -5389.9568321958 -5309.2004092412 -37.9701019928 35.2472198694 -73.2173218622 0.0000000000 161.5734731251 
-     200 -10707.0160305531 -10734.9317906949 27.9157601418 -71.6030968581 -5389.1293717071 -5307.7455440517 -38.0568749361 33.5462219220 -71.6030968581 0.0000000000 150.0804162013 
-     300 -10707.0133459576 -10734.9870508108 27.9737048532 -75.0821335395 -5388.9196081501 -5308.1164952096 -37.9509474511 37.1311860885 -75.0821335395 0.0000000000 150.3919379493 
-     400 -10707.0118845923 -10735.4980560194 28.4861714271 -76.3398711857 -5389.1656629669 -5308.1529507210 -38.1794423315 38.1604288542 -76.3398711857 0.0000000000 153.1470553564 
-     500 -10707.0073064907 -10734.6814074932 27.6741010026 -73.3123544614 -5388.7261058688 -5307.7383573628 -38.2169442616 35.0954101998 -73.3123544614 0.0000000000 148.7812108775 
-     600 -10707.0179599066 -10735.8330915547 28.8151316481 -71.9277634955 -5389.0797599186 -5308.5959984739 -38.1573331622 33.7704303333 -71.9277634955 0.0000000000 154.9156078382 
-     700 -10707.0202991119 -10735.6556762202 28.6353771083 -74.6793707186 -5389.2970704981 -5308.1866033124 -38.1720024097 36.5073683089 -74.6793707186 0.0000000000 153.9492133711 
-     800 -10707.0042706783 -10734.3516957278 27.3474250495 -76.3712879764 -5388.5923210533 -5307.7206382682 -38.0387364063 38.3325515701 -76.3712879764 0.0000000000 147.0249390530 
-     900 -10707.0144790010 -10735.8318835748 28.8174045738 -73.6993318112 -5388.9674133804 -5308.7963924816 -38.0680777128 35.6312540984 -73.6993318112 0.0000000000 154.9278275177 
-    1000 -10706.9953891527 -10733.5615396283 26.5661504756 -71.4398677888 -5388.0186485439 -5307.4414386685 -38.1014524158 33.3384153730 -71.4398677888 0.0000000000 142.8246589021 
-Loop time of 15.7325 on 4 procs for 1000 steps with 1440 atoms
+       0   -10707.284   -10763.085    55.801605   -75.247726   -5401.7348   -5322.2781   -39.072409    36.175318   -75.247726            0          300 
+     100   -10707.074   -10737.127     30.05353   -73.217322   -5389.9568   -5309.2004   -37.970102     35.24722   -73.217322            0    161.57347 
+     200   -10707.016   -10734.932     27.91576   -71.603097   -5389.1294   -5307.7455   -38.056875    33.546222   -71.603097            0    150.08042 
+     300   -10707.013   -10734.987    27.973705   -75.082134   -5388.9196   -5308.1165   -37.950947    37.131186   -75.082134            0    150.39194 
+     400   -10707.012   -10735.498    28.486171   -76.339871   -5389.1657    -5308.153   -38.179442    38.160429   -76.339871            0    153.14706 
+     500   -10707.007   -10734.681    27.674101   -73.312354   -5388.7261   -5307.7384   -38.216944     35.09541   -73.312354            0    148.78121 
+     600   -10707.018   -10735.833    28.815132   -71.927763   -5389.0798    -5308.596   -38.157333     33.77043   -71.927763            0    154.91561 
+     700    -10707.02   -10735.656    28.635377   -74.679371   -5389.2971   -5308.1866   -38.172002    36.507368   -74.679371            0    153.94921 
+     800   -10707.004   -10734.352    27.347425   -76.371288   -5388.5923   -5307.7206   -38.038736    38.332552   -76.371288            0    147.02494 
+     900   -10707.014   -10735.832    28.817405   -73.699332   -5388.9674   -5308.7964   -38.068078    35.631254   -73.699332            0    154.92783 
+    1000   -10706.995   -10733.562     26.56615   -71.439868   -5388.0186   -5307.4414   -38.101452    33.338415   -71.439868            0    142.82466 
+Loop time of 54.095 on 4 procs for 1000 steps with 1440 atoms
 
-Performance: 5.492 ns/day, 4.370 hours/ns, 63.563 timesteps/s
-99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 1.597 ns/day, 15.026 hours/ns, 18.486 timesteps/s
+84.8% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 13.905     | 14.645     | 15.391     |  14.5 | 93.08
-Bond    | 0.00029796 | 0.00040495 | 0.00046212 |   0.0 |  0.00
+Pair    | 42.138     | 45.531     | 49.106     |  42.0 | 84.17
+Bond    | 0.0003159  | 0.00037384 | 0.000489   |   0.0 |  0.00
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.3261     | 1.0722     | 1.8116     |  53.4 |  6.82
-Output  | 0.00028242 | 0.00030932 | 0.00037515 |   0.0 |  0.00
-Modify  | 0.0046079  | 0.0047365  | 0.0048651  |   0.2 |  0.03
-Other   |            | 0.01031    |            |       |  0.07
+Comm    | 4.71       | 8.2803     | 11.682     |  98.3 | 15.31
+Output  | 0.0021999  | 0.0055975  | 0.013382   |   6.0 |  0.01
+Modify  | 0.0092845  | 0.010981   | 0.012538   |   1.3 |  0.02
+Other   |            | 0.2673     |            |       |  0.49
 
 Nlocal:    360 ave 380 max 340 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -152,4 +150,4 @@ Ave neighs/atom = 195
 Ave special neighs/atom = 0
 Neighbor list builds = 0
 Dangerous builds = 0
-Total wall time: 0:00:15
+Total wall time: 0:00:54
diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.1
new file mode 100644
index 0000000000..1845c2e54d
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.1
@@ -0,0 +1,154 @@
+LAMMPS (31 Jul 2019)
+  using 1 OpenMP thread(s) per MPI task
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+read_data       hBN_AB_stack_2L_noH_equi_300K.data
+  orthogonal box = (0 0 0) to (43.38 42.5773 100)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  1360 atoms
+  reading velocities ...
+  1360 velocities
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000251532 secs
+  read_data CPU = 0.00451231 secs
+mass            1 10.8110   # boron mass (g/mole) | membrane
+mass            2 14.0067   # nitrogen mass (g/mole) | adsorbate
+mass            3 10.8110   # boron mass (g/mole) | membrane
+mass            4 14.0067   # nitrogen mass (g/mole) | adsorbate
+# Separate atom groups
+group membrane  type 1 2
+680 atoms in group membrane
+group adsorbate type 3 4
+680 atoms in group adsorbate
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay  tersoff  ilp/graphene/hbn 16.0 coul/shield 16.0 1
+####################################################################
+pair_coeff  * * tersoff          BNC.tersoff   NULL NULL B N  # chemical
+Reading potential file BNC.tersoff with DATE: 2013-03-21
+pair_coeff  * * ilp/graphene/hbn BNCH-old.ILP  B N B N  # long range
+pair_coeff  1 3 coul/shield 0.70
+pair_coeff  1 4 coul/shield 0.69498201415576216335
+pair_coeff  2 3 coul/shield 0.69498201415576216335
+pair_coeff  2 4 coul/shield 0.69
+####################################################################
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+
+#### Simulation settings ####
+timestep  0.001
+#velocity  adsorbate create 300.0 12345
+fix       subf membrane setforce 0.0 0.0 0.0
+fix       thermostat all nve
+
+compute   0 all pair tersoff
+compute   1 all pair coul/shield ecoul
+compute   2 all pair ilp/graphene/hbn
+variable  Tersoff  equal c_0
+variable  Ecoul    equal c_1
+variable  ILP      equal c_2
+variable  Evdw     equal c_2[1]
+variable  Erep     equal c_2[2]
+
+############################
+
+# Output
+thermo          100
+thermo_style    custom step etotal pe ke v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw temp
+thermo_modify   lost warn #ignore
+
+#dump            1 all custom 1000 traj.lammpstrj id mol type xu yu zu
+#dump_modify     1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+
+###### Run molecular dynamics ######
+run 1000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 5 5 12
+  5 neighbor lists, perpetual/occasional/extra = 5 0 0
+  (1) pair tersoff, perpetual, skip from (4)
+      attributes: full, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair ilp/graphene/hbn, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (3) pair coul/shield, perpetual, skip from (5)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (4) neighbor class addition, perpetual, copy from (2)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) neighbor class addition, perpetual, half/full from (4)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 54.59 | 54.59 | 54.59 Mbytes
+Step TotEng PotEng KinEng v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw Temp 
+       0   -5114.6628   -5127.8586    13.195828   -5091.4121   -36.083114  -0.36343598    38.918674   -75.001787    75.119474 
+     100   -5114.6621   -5127.6958    13.033777   -5091.2408    -36.09276  -0.36228286    38.769906   -74.862666    74.196973 
+     200   -5114.6631   -5127.5945     12.93145   -5091.1508   -36.086669  -0.35708801     38.20076   -74.287429    73.614462 
+     300   -5114.6694   -5128.3286     13.65924   -5091.8646   -36.110786  -0.35328159    37.758284    -73.86907    77.757528 
+     400   -5114.6614   -5127.6424    12.980975   -5091.2348   -36.049634  -0.35794328    38.247252   -74.296886    73.896389 
+     500     -5114.66   -5127.4098    12.749794   -5090.9285   -36.119571  -0.36174976    38.745548   -74.865119    72.580351 
+     600   -5114.6673   -5128.0913    13.424021   -5091.6339    -36.09384  -0.36356991    38.927401   -75.021241    76.418503 
+     700    -5114.661   -5127.7467    13.085707   -5091.2811   -36.106639  -0.35892399    38.332616   -74.439255    74.492596 
+     800   -5114.6623    -5128.013    13.350778   -5091.5694   -36.089718  -0.35392503    37.851602    -73.94132    76.001554 
+     900   -5114.6675   -5128.1497    13.482146   -5091.6704   -36.124679  -0.35462869    37.885183   -74.009861    76.749392 
+    1000   -5114.6683   -5128.3365    13.668146    -5091.937   -36.037596  -0.36184347    38.709718   -74.747314    77.808228 
+Loop time of 207.028 on 1 procs for 1000 steps with 1360 atoms
+
+Performance: 0.417 ns/day, 57.508 hours/ns, 4.830 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 206.9      | 206.9      | 206.9      |   0.0 | 99.94
+Bond    | 0.00019169 | 0.00019169 | 0.00019169 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.081397   | 0.081397   | 0.081397   |   0.0 |  0.04
+Output  | 0.00036597 | 0.00036597 | 0.00036597 |   0.0 |  0.00
+Modify  | 0.033408   | 0.033408   | 0.033408   |   0.0 |  0.02
+Other   |            | 0.01615    |            |       |  0.01
+
+Nlocal:    1360 ave 1360 max 1360 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    7840 ave 7840 max 7840 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    249628 ave 249628 max 249628 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  253390 ave 253390 max 253390 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 253390
+Ave neighs/atom = 186.316
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:03:27
diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.4
new file mode 100644
index 0000000000..ec2a8443a4
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.4
@@ -0,0 +1,154 @@
+LAMMPS (31 Jul 2019)
+  using 1 OpenMP thread(s) per MPI task
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+read_data       hBN_AB_stack_2L_noH_equi_300K.data
+  orthogonal box = (0 0 0) to (43.38 42.5773 100)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  1360 atoms
+  reading velocities ...
+  1360 velocities
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000332117 secs
+  read_data CPU = 0.00270581 secs
+mass            1 10.8110   # boron mass (g/mole) | membrane
+mass            2 14.0067   # nitrogen mass (g/mole) | adsorbate
+mass            3 10.8110   # boron mass (g/mole) | membrane
+mass            4 14.0067   # nitrogen mass (g/mole) | adsorbate
+# Separate atom groups
+group membrane  type 1 2
+680 atoms in group membrane
+group adsorbate type 3 4
+680 atoms in group adsorbate
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay  tersoff  ilp/graphene/hbn 16.0 coul/shield 16.0 1
+####################################################################
+pair_coeff  * * tersoff          BNC.tersoff   NULL NULL B N  # chemical
+Reading potential file BNC.tersoff with DATE: 2013-03-21
+pair_coeff  * * ilp/graphene/hbn BNCH-old.ILP  B N B N  # long range
+pair_coeff  1 3 coul/shield 0.70
+pair_coeff  1 4 coul/shield 0.69498201415576216335
+pair_coeff  2 3 coul/shield 0.69498201415576216335
+pair_coeff  2 4 coul/shield 0.69
+####################################################################
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+
+#### Simulation settings ####
+timestep  0.001
+#velocity  adsorbate create 300.0 12345
+fix       subf membrane setforce 0.0 0.0 0.0
+fix       thermostat all nve
+
+compute   0 all pair tersoff
+compute   1 all pair coul/shield ecoul
+compute   2 all pair ilp/graphene/hbn
+variable  Tersoff  equal c_0
+variable  Ecoul    equal c_1
+variable  ILP      equal c_2
+variable  Evdw     equal c_2[1]
+variable  Erep     equal c_2[2]
+
+############################
+
+# Output
+thermo          100
+thermo_style    custom step etotal pe ke v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw temp
+thermo_modify   lost warn #ignore
+
+#dump            1 all custom 1000 traj.lammpstrj id mol type xu yu zu
+#dump_modify     1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+
+###### Run molecular dynamics ######
+run 1000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 5 5 12
+  5 neighbor lists, perpetual/occasional/extra = 5 0 0
+  (1) pair tersoff, perpetual, skip from (4)
+      attributes: full, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair ilp/graphene/hbn, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (3) pair coul/shield, perpetual, skip from (5)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (4) neighbor class addition, perpetual, copy from (2)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) neighbor class addition, perpetual, half/full from (4)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 28.9 | 28.9 | 28.9 Mbytes
+Step TotEng PotEng KinEng v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw Temp 
+       0   -5114.6628   -5127.8586    13.195828   -5091.4121   -36.083114  -0.36343598    38.918674   -75.001787    75.119474 
+     100   -5114.6621   -5127.6958    13.033777   -5091.2408    -36.09276  -0.36228286    38.769906   -74.862666    74.196973 
+     200   -5114.6631   -5127.5945     12.93145   -5091.1508   -36.086669  -0.35708801     38.20076   -74.287429    73.614462 
+     300   -5114.6694   -5128.3286     13.65924   -5091.8646   -36.110786  -0.35328159    37.758284    -73.86907    77.757528 
+     400   -5114.6614   -5127.6424    12.980975   -5091.2348   -36.049634  -0.35794328    38.247252   -74.296886    73.896389 
+     500     -5114.66   -5127.4098    12.749794   -5090.9285   -36.119571  -0.36174976    38.745548   -74.865119    72.580351 
+     600   -5114.6673   -5128.0913    13.424021   -5091.6339    -36.09384  -0.36356991    38.927401   -75.021241    76.418503 
+     700    -5114.661   -5127.7467    13.085707   -5091.2811   -36.106639  -0.35892399    38.332616   -74.439255    74.492596 
+     800   -5114.6623    -5128.013    13.350778   -5091.5694   -36.089718  -0.35392503    37.851602    -73.94132    76.001554 
+     900   -5114.6675   -5128.1497    13.482146   -5091.6704   -36.124679  -0.35462869    37.885183   -74.009861    76.749392 
+    1000   -5114.6683   -5128.3365    13.668146    -5091.937   -36.037596  -0.36184347    38.709718   -74.747314    77.808228 
+Loop time of 65.9005 on 4 procs for 1000 steps with 1360 atoms
+
+Performance: 1.311 ns/day, 18.306 hours/ns, 15.174 timesteps/s
+98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 63.244     | 64.208     | 65.281     |  10.1 | 97.43
+Bond    | 0.00013971 | 0.00017679 | 0.00022101 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.58237    | 1.6612     | 2.6292     |  63.1 |  2.52
+Output  | 0.0003171  | 0.00062358 | 0.0015192  |   0.0 |  0.00
+Modify  | 0.010251   | 0.010509   | 0.01075    |   0.2 |  0.02
+Other   |            | 0.02025    |            |       |  0.03
+
+Nlocal:    340 ave 346 max 336 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Nghost:    4537.5 ave 4540 max 4534 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs:    62407 ave 62413 max 62402 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+FullNghs:  63347.5 ave 65585 max 61866 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+
+Total # of neighbors = 253926
+Ave neighs/atom = 186.71
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:01:06

From 52e2db44a1c3f1c30cdc99580078251d61b80962 Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin <giacomo.fiorin@gmail.com>
Date: Thu, 1 Aug 2019 15:12:42 -0400
Subject: [PATCH 639/760] Update Colvars to version 2019-08-01

One new feature (geometric path variables) and bugfixes.

Minimize occurrence of file-read errors in multiple-walker metadynamics
https://github.com/Colvars/colvars/pull/276

Better error messages for RMSD
https://github.com/Colvars/colvars/pull/272

Ensemble-biased metadynamics documentation
https://github.com/Colvars/colvars/pull/261

Fix bug on multiple walkers metadynamics, pmf included twice
https://github.com/Colvars/colvars/pull/259

Implementation of the geometric path collective variables (C++11-only feature)
https://github.com/Colvars/colvars/pull/249
---
 doc/src/PDF/colvars-refman-lammps.pdf         | Bin 628031 -> 665730 bytes
 lib/colvars/Makefile.common                   |   1 +
 lib/colvars/colvar.cpp                        |  20 +-
 lib/colvars/colvar.h                          |   8 +
 lib/colvars/colvar_geometricpath.h            | 270 ++++++
 lib/colvars/colvarbias_meta.cpp               | 202 ++--
 lib/colvars/colvarbias_meta.h                 |   8 +-
 lib/colvars/colvarbias_restraint.cpp          |   3 +-
 lib/colvars/colvarcomp.cpp                    |   2 +
 lib/colvars/colvarcomp.h                      | 226 ++++-
 lib/colvars/colvarcomp_distances.cpp          |   8 +-
 lib/colvars/colvarcomp_gpath.cpp              | 910 ++++++++++++++++++
 lib/colvars/colvarcomp_protein.cpp            |   2 +
 lib/colvars/colvargrid.cpp                    |   4 +-
 lib/colvars/colvargrid.h                      |   6 +-
 lib/colvars/colvarparse.cpp                   |  38 +-
 lib/colvars/colvarparse.h                     |  10 +
 lib/colvars/colvarproxy.cpp                   |  77 +-
 lib/colvars/colvarproxy.h                     |  24 +-
 lib/colvars/colvars_version.h                 |   2 +-
 src/USER-COLVARS/colvarproxy_lammps_version.h |   2 +-
 21 files changed, 1687 insertions(+), 136 deletions(-)
 create mode 100644 lib/colvars/colvar_geometricpath.h
 create mode 100644 lib/colvars/colvarcomp_gpath.cpp

diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf
index 6194424212c1386e5f57a0a5e917fcbd74536a18..14deceeb879fca0cc6846406c720f17733e2ac6b 100644
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diff --git a/lib/colvars/Makefile.common b/lib/colvars/Makefile.common
index e3fa4662e6..5958765077 100644
--- a/lib/colvars/Makefile.common
+++ b/lib/colvars/Makefile.common
@@ -34,6 +34,7 @@ COLVARS_SRCS = \
         colvarcomp_coordnums.cpp \
         colvarcomp.cpp \
         colvarcomp_distances.cpp \
+        colvarcomp_gpath.cpp \
         colvarcomp_protein.cpp \
         colvarcomp_rotations.cpp \
         colvar.cpp \
diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp
index 723a54ad39..e3676084ac 100644
--- a/lib/colvars/colvar.cpp
+++ b/lib/colvars/colvar.cpp
@@ -791,6 +791,11 @@ int colvar::init_components(std::string const &conf)
     "inertia", "inertia");
   error_code |= init_components_type<inertia_z>(conf, "moment of inertia around an axis", "inertiaZ");
   error_code |= init_components_type<eigenvector>(conf, "eigenvector", "eigenvector");
+  error_code |= init_components_type<gspath>(conf, "geometrical path collective variables (s)", "gspath");
+  error_code |= init_components_type<gzpath>(conf, "geometrical path collective variables (z)", "gzpath");
+  error_code |= init_components_type<linearCombination>(conf, "linear combination of other collective variables", "subColvar");
+  error_code |= init_components_type<gspathCV>(conf, "geometrical path collective variables (s) for other CVs", "gspathCV");
+  error_code |= init_components_type<gzpathCV>(conf, "geometrical path collective variables (z) for other CVs", "gzpathCV");
 
   if (!cvcs.size() || (error_code != COLVARS_OK)) {
     cvm::error("Error: no valid components were provided "
@@ -1495,6 +1500,8 @@ int colvar::calc_colvar_properties()
     // calculate the velocity by finite differences
     if (cvm::step_relative() == 0) {
       x_old = x;
+      v_fdiff.reset(); // Do not pretend we know anything about the actual velocity
+      // eg. upon restarting. That would require saving v_fdiff or x_old to the state file
     } else {
       v_fdiff = fdiff_velocity(x_old, x);
       v_reported = v_fdiff;
@@ -1516,8 +1523,9 @@ int colvar::calc_colvar_properties()
       x_ext = prev_x_ext;
       v_ext = prev_v_ext;
     }
-
     // report the restraint center as "value"
+    // These position and velocities come from integration at the _previous timestep_ in update_forces_energy()
+    // But we report values at the beginning of the timestep (value at t=0 on the first timestep)
     x_reported = x_ext;
     v_reported = v_ext;
     // the "total force" with the extended Lagrangian is
@@ -1651,8 +1659,6 @@ cvm::real colvar::update_forces_energy()
       // is equal to the actual coordinate
       x_ext = x;
     }
-    // Report extended value
-    x_reported = x_ext;
   }
 
   // Now adding the force on the actual colvar (for those biases that
@@ -1975,9 +1981,8 @@ std::istream & colvar::read_restart(std::istream &is)
   }
 
   if (is_enabled(f_cv_extended_Lagrangian)) {
-
     if ( !(get_keyval(conf, "extended_x", x_ext,
-                      colvarvalue(x.type()), colvarparse::parse_silent)) &&
+                      colvarvalue(x.type()), colvarparse::parse_silent)) ||
          !(get_keyval(conf, "extended_v", v_ext,
                       colvarvalue(x.type()), colvarparse::parse_silent)) ) {
       cvm::log("Error: restart file does not contain "
@@ -2079,11 +2084,11 @@ std::ostream & colvar::write_restart(std::ostream &os) {
     os << "  extended_x "
        << std::setprecision(cvm::cv_prec)
        << std::setw(cvm::cv_width)
-       << x_ext << "\n"
+       << x_reported << "\n"
        << "  extended_v "
        << std::setprecision(cvm::cv_prec)
        << std::setw(cvm::cv_width)
-       << v_ext << "\n";
+       << v_reported << "\n";
   }
 
   os << "}\n\n";
@@ -2150,7 +2155,6 @@ std::ostream & colvar::write_traj_label(std::ostream & os)
 std::ostream & colvar::write_traj(std::ostream &os)
 {
   os << " ";
-
   if (is_enabled(f_cv_output_value)) {
 
     if (is_enabled(f_cv_extended_Lagrangian)) {
diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h
index 74f7fdee51..e2ab0f3c1d 100644
--- a/lib/colvars/colvar.h
+++ b/lib/colvars/colvar.h
@@ -569,6 +569,14 @@ public:
   class alpha_dihedrals;
   class alpha_angles;
   class dihedPC;
+  class componentDisabled;
+  class CartesianBasedPath;
+  class gspath;
+  class gzpath;
+  class linearCombination;
+  class CVBasedPath;
+  class gspathCV;
+  class gzpathCV;
 
   // non-scalar components
   class distance_vec;
diff --git a/lib/colvars/colvar_geometricpath.h b/lib/colvars/colvar_geometricpath.h
new file mode 100644
index 0000000000..a7ef7f337c
--- /dev/null
+++ b/lib/colvars/colvar_geometricpath.h
@@ -0,0 +1,270 @@
+#ifndef GEOMETRICPATHCV_H
+#define GEOMETRICPATHCV_H
+// This file is part of the Collective Variables module (Colvars).
+// The original version of Colvars and its updates are located at:
+// https://github.com/colvars/colvars
+// Please update all Colvars source files before making any changes.
+// If you wish to distribute your changes, please submit them to the
+// Colvars repository at GitHub.
+
+
+#include <vector>
+#include <cmath>
+#include <iostream>
+#include <algorithm>
+#include <string>
+#include <map>
+
+namespace GeometricPathCV {
+
+enum path_sz {S, Z};
+
+template <typename element_type, typename scalar_type, path_sz path_type>
+class GeometricPathBase {
+private:
+    struct doCompareFrameDistance {
+        doCompareFrameDistance(const GeometricPathBase& obj): m_obj(obj) {}
+        const GeometricPathBase& m_obj;
+        bool operator()(const size_t& i1, const size_t& i2) {
+            return m_obj.frame_distances[i1] < m_obj.frame_distances[i2];
+        }
+    };
+protected:
+    scalar_type v1v1;
+    scalar_type v2v2;
+    scalar_type v3v3;
+    scalar_type v4v4;
+    scalar_type v1v3;
+    scalar_type v1v4;
+    scalar_type f;
+    scalar_type dx;
+    scalar_type s;
+    scalar_type z;
+    scalar_type zz;
+    std::vector<element_type> v1;
+    std::vector<element_type> v2;
+    std::vector<element_type> v3;
+    std::vector<element_type> v4;
+    std::vector<element_type> dfdv1;
+    std::vector<element_type> dfdv2;
+    std::vector<element_type> dzdv1;
+    std::vector<element_type> dzdv2;
+    std::vector<scalar_type> frame_distances;
+    std::vector<size_t> frame_index;
+    bool use_second_closest_frame;
+    bool use_third_closest_frame;
+    bool use_z_square;
+    long min_frame_index_1;
+    long min_frame_index_2;
+    long min_frame_index_3;
+    long sign;
+    double M;
+    double m;
+public:
+    GeometricPathBase(size_t vector_size, const element_type& element = element_type(), size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false);
+    GeometricPathBase(size_t vector_size, const std::vector<element_type>& elements, size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false);
+    GeometricPathBase() {}
+    virtual ~GeometricPathBase() {}
+    virtual void initialize(size_t vector_size, const element_type& element = element_type(), size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false);
+    virtual void initialize(size_t vector_size, const std::vector<element_type>& elements, size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false);
+    virtual void prepareVectors();
+    virtual void updateReferenceDistances();
+    virtual void compute();
+    virtual void determineClosestFrames();
+    virtual void computeValue();
+    virtual void computeDerivatives();
+};
+
+template <typename element_type, typename scalar_type, path_sz path_type>
+GeometricPathBase<element_type, scalar_type, path_type>::GeometricPathBase(size_t vector_size, const element_type& element, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) {
+    initialize(vector_size, element, total_frames, p_use_second_closest_frame, p_use_third_closest_frame, p_use_z_square);
+}
+
+template <typename element_type, typename scalar_type, path_sz path_type>
+GeometricPathBase<element_type, scalar_type, path_type>::GeometricPathBase(size_t vector_size, const std::vector<element_type>& elements, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) {
+    initialize(vector_size, elements, total_frames, p_use_second_closest_frame, p_use_third_closest_frame, p_use_z_square);
+}
+
+template <typename element_type, typename scalar_type, path_sz path_type>
+void GeometricPathBase<element_type, scalar_type, path_type>::initialize(size_t vector_size, const element_type& element, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) {
+    v1v1 = scalar_type();
+    v2v2 = scalar_type();
+    v3v3 = scalar_type();
+    v4v4 = scalar_type();
+    v1v3 = scalar_type();
+    v1v4 = scalar_type();
+    f = scalar_type();
+    dx = scalar_type();
+    z = scalar_type();
+    zz = scalar_type();
+    sign = 0;
+    v1.resize(vector_size, element);
+    v2.resize(vector_size, element);
+    v3.resize(vector_size, element);
+    v4.resize(vector_size, element);
+    dfdv1.resize(vector_size, element);
+    dfdv2.resize(vector_size, element);
+    dzdv1.resize(vector_size, element);
+    dzdv2.resize(vector_size, element);
+    frame_distances.resize(total_frames);
+    frame_index.resize(total_frames);
+    for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) {
+        frame_index[i_frame] = i_frame;
+    }
+    use_second_closest_frame = p_use_second_closest_frame;
+    use_third_closest_frame = p_use_third_closest_frame;
+    use_z_square = p_use_z_square;
+    M = static_cast<scalar_type>(total_frames - 1);
+    m = static_cast<scalar_type>(1.0);
+}
+
+template <typename element_type, typename scalar_type, path_sz path_type>
+void GeometricPathBase<element_type, scalar_type, path_type>::initialize(size_t vector_size, const std::vector<element_type>& elements, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) {
+    v1v1 = scalar_type();
+    v2v2 = scalar_type();
+    v3v3 = scalar_type();
+    v4v4 = scalar_type();
+    v1v3 = scalar_type();
+    v1v4 = scalar_type();
+    f = scalar_type();
+    dx = scalar_type();
+    z = scalar_type();
+    zz = scalar_type();
+    sign = 0;
+    v1 = elements;
+    v2 = elements;
+    v3 = elements;
+    v4 = elements;
+    dfdv1 = elements;
+    dfdv2 = elements;
+    dzdv1 = elements;
+    dzdv2 = elements;
+    frame_distances.resize(total_frames);
+    frame_index.resize(total_frames);
+    for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) {
+        frame_index[i_frame] = i_frame;
+    }
+    use_second_closest_frame = p_use_second_closest_frame;
+    use_third_closest_frame = p_use_third_closest_frame;
+    use_z_square = p_use_z_square;
+    M = static_cast<scalar_type>(total_frames - 1);
+    m = static_cast<scalar_type>(1.0);
+}
+
+template <typename element_type, typename scalar_type, path_sz path_type>
+void GeometricPathBase<element_type, scalar_type, path_type>::prepareVectors() {
+    std::cout << "Warning: you should not call the prepareVectors() in base class!\n";
+    std::cout << std::flush;
+}
+
+template <typename element_type, typename scalar_type, path_sz path_type>
+void GeometricPathBase<element_type, scalar_type, path_type>::updateReferenceDistances() {
+    std::cout << "Warning: you should not call the updateReferenceDistances() in base class!\n";
+    std::cout << std::flush;
+}
+
+template <typename element_type, typename scalar_type, path_sz path_type>
+void GeometricPathBase<element_type, scalar_type, path_type>::compute() {
+    computeValue();
+    computeDerivatives();
+}
+
+template <typename element_type, typename scalar_type, path_sz path_type>
+void GeometricPathBase<element_type, scalar_type, path_type>::determineClosestFrames() {
+    // Find the closest and the second closest frames
+    std::sort(frame_index.begin(), frame_index.end(), doCompareFrameDistance(*this));
+    // Determine the sign
+    sign = static_cast<long>(frame_index[0]) - static_cast<long>(frame_index[1]);
+    if (sign > 1) {
+        // sigma(z) is on the left side of the closest frame
+        sign = 1;
+    } else if (sign < -1) {
+        // sigma(z) is on the right side of the closest frame
+        sign = -1;
+    }
+    if (std::abs(static_cast<long>(frame_index[0]) - static_cast<long>(frame_index[1])) > 1) {
+        std::cout << "Warning: Geometrical pathCV relies on the assumption that the second closest frame is the neighbouring frame\n";
+        std::cout << "         Please check your configuration or increase restraint on z(σ)\n";
+        for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) {
+            std::cout << "Frame index: " << frame_index[i_frame] << " ; optimal RMSD = " << frame_distances[frame_index[i_frame]] << "\n";
+        }
+    }
+    min_frame_index_1 = frame_index[0];                                                         // s_m
+    min_frame_index_2 = use_second_closest_frame ? frame_index[1] : min_frame_index_1 - sign;   // s_(m-1)
+    min_frame_index_3 = use_third_closest_frame ? frame_index[2] : min_frame_index_1 + sign;    // s_(m+1)
+    m = static_cast<double>(frame_index[0]);
+}
+
+template <typename element_type, typename scalar_type, path_sz path_type>
+void GeometricPathBase<element_type, scalar_type, path_type>::computeValue() {
+    updateReferenceDistances();
+    determineClosestFrames();
+    prepareVectors();
+    v1v1 = scalar_type();
+    v2v2 = scalar_type();
+    v3v3 = scalar_type();
+    v1v3 = scalar_type();
+    if (path_type == Z) {
+        v1v4 = scalar_type();
+        v4v4 = scalar_type();
+    }
+    for (size_t i_elem = 0; i_elem < v1.size(); ++i_elem) {
+        v1v1 += v1[i_elem] * v1[i_elem];
+        v2v2 += v2[i_elem] * v2[i_elem];
+        v3v3 += v3[i_elem] * v3[i_elem];
+        v1v3 += v1[i_elem] * v3[i_elem];
+        if (path_type == Z) {
+            v1v4 += v1[i_elem] * v4[i_elem];
+            v4v4 += v4[i_elem] * v4[i_elem];
+        }
+    }
+    f = (std::sqrt(v1v3 * v1v3 - v3v3 * (v1v1 - v2v2)) - v1v3) / v3v3;
+    if (path_type == Z) {
+        dx = 0.5 * (f - 1);
+        zz = v1v1 + 2 * dx * v1v4 + dx * dx * v4v4;
+        if (use_z_square) {
+            z = zz;
+        } else {
+            z = std::sqrt(std::fabs(zz));
+        }
+    }
+    if (path_type == S) {
+        s = m/M + static_cast<double>(sign) * ((f - 1) / (2 * M));
+    }
+}
+
+template <typename element_type, typename scalar_type, path_sz path_type>
+void GeometricPathBase<element_type, scalar_type, path_type>::computeDerivatives() {
+    const scalar_type factor1 = 1.0 / (2.0 * v3v3 * std::sqrt(v1v3 * v1v3 - v3v3 * (v1v1 - v2v2)));
+    const scalar_type factor2 = 1.0 / v3v3;
+    for (size_t i_elem = 0; i_elem < v1.size(); ++i_elem) {
+        // Compute the derivative of f with vector v1
+        dfdv1[i_elem] = factor1 * (2.0 * v1v3 * v3[i_elem] - 2.0 * v3v3 * v1[i_elem]) - factor2 * v3[i_elem];
+        // Compute the derivative of f with respect to vector v2
+        dfdv2[i_elem] = factor1 * (2.0 * v3v3 * v2[i_elem]);
+        // dZ(v1(r), v2(r), v3) / dr = ∂Z/∂v1 * dv1/dr + ∂Z/∂v2 * dv2/dr
+        // dv1/dr = [fitting matrix 1][-1, ..., -1]
+        // dv2/dr = [fitting matrix 2][1, ..., 1]
+        // ∂Z/∂v1 = 1/(2*z) * (2v1 + (f-1)v4 + (v1⋅v4)∂f/∂v1 + v4^2 * 1/4 * 2(f-1) * ∂f/∂v1)
+        // ∂Z/∂v2 = 1/(2*z) * ((v1⋅v4)∂f/∂v2 + v4^2 * 1/4 * 2(f-1) * ∂f/∂v2)
+        if (path_type == Z) {
+            if (use_z_square) {
+                dzdv1[i_elem] = 2.0 * v1[i_elem] + (f-1) * v4[i_elem] + v1v4 * dfdv1[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv1[i_elem];
+                dzdv2[i_elem] = v1v4 * dfdv2[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv2[i_elem];
+            } else {
+                if (z > static_cast<scalar_type>(0)) {
+                    dzdv1[i_elem] = (1.0 / (2.0 * z)) * (2.0 * v1[i_elem] + (f-1) * v4[i_elem] + v1v4 * dfdv1[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv1[i_elem]);
+                    dzdv2[i_elem] = (1.0 / (2.0 * z)) * (v1v4 * dfdv2[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv2[i_elem]);
+                } else {
+                    // workaround at z = 0
+                    dzdv1[i_elem] = 0;
+                    dzdv2[i_elem] = 0;
+                }
+            }
+        }
+    }
+}
+
+}
+
+#endif // GEOMETRICPATHCV_H
diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp
index 27781ec733..8540e4a945 100644
--- a/lib/colvars/colvarbias_meta.cpp
+++ b/lib/colvars/colvarbias_meta.cpp
@@ -37,7 +37,6 @@ colvarbias_meta::colvarbias_meta(char const *key)
 {
   new_hills_begin = hills.end();
   hills_traj_os = NULL;
-  replica_hills_os = NULL;
 
   ebmeta_equil_steps = 0L;
 }
@@ -203,23 +202,37 @@ int colvarbias_meta::init_ebmeta_params(std::string const &conf)
     target_dist = new colvar_grid_scalar();
     target_dist->init_from_colvars(colvars);
     std::string target_dist_file;
-    get_keyval(conf, "targetdistfile", target_dist_file);
+    get_keyval(conf, "targetDistFile", target_dist_file);
     std::ifstream targetdiststream(target_dist_file.c_str());
     target_dist->read_multicol(targetdiststream);
     cvm::real min_val = target_dist->minimum_value();
+    cvm::real max_val = target_dist->maximum_value();
     if(min_val<0){
-      cvm::error("Error: Target distribution of ebMeta "
+      cvm::error("Error: Target distribution of EBMetaD "
                  "has negative values!.\n", INPUT_ERROR);
     }
-    cvm::real min_pos_val = target_dist->minimum_pos_value();
-    if(min_pos_val<=0){
-      cvm::error("Error: Target distribution of ebMeta has negative "
-                 "or zero minimum positive value!.\n", INPUT_ERROR);
-    }
-    if(min_val==0){
-      cvm::log("WARNING: Target distribution has zero values.\n");
-      cvm::log("Zeros will be converted to the minimum positive value.\n");
-      target_dist->remove_zeros(min_pos_val);
+    cvm::real target_dist_min_val;
+    get_keyval(conf, "targetDistMinVal", target_dist_min_val, 1/1000000.0);
+    if(target_dist_min_val>0 && target_dist_min_val<1){
+      target_dist_min_val=max_val*target_dist_min_val;
+      target_dist->remove_small_values(target_dist_min_val);
+    } else {
+      if (target_dist_min_val==0) {
+        cvm::log("NOTE: targetDistMinVal is set to zero, the minimum value of the target \n");
+        cvm::log(" distribution will be set as the minimum positive value.\n");
+        cvm::real min_pos_val = target_dist->minimum_pos_value();
+        if(min_pos_val<=0){
+          cvm::error("Error: Target distribution of EBMetaD has negative "
+                     "or zero minimum positive value!.\n", INPUT_ERROR);
+        }
+        if(min_val==0){
+          cvm::log("WARNING: Target distribution has zero values.\n");
+          cvm::log("Zeros will be converted to the minimum positive value.\n");
+          target_dist->remove_small_values(min_pos_val);
+        }
+      } else {
+          cvm::error("Error: targetDistMinVal must be a value between 0 and 1!.\n", INPUT_ERROR);
+      }
     }
     // normalize target distribution and multiply by effective volume = exp(differential entropy)
     target_dist->multiply_constant(1.0/target_dist->integral());
@@ -235,14 +248,14 @@ int colvarbias_meta::init_ebmeta_params(std::string const &conf)
 colvarbias_meta::~colvarbias_meta()
 {
   colvarbias_meta::clear_state_data();
+  colvarproxy *proxy = cvm::proxy;
 
-  if (replica_hills_os) {
-    cvm::proxy->close_output_stream(replica_hills_file);
-    replica_hills_os = NULL;
+  if (proxy->get_output_stream(replica_hills_file)) {
+    proxy->close_output_stream(replica_hills_file);
   }
 
   if (hills_traj_os) {
-    cvm::proxy->close_output_stream(hills_traj_file_name());
+    proxy->close_output_stream(hills_traj_file_name());
     hills_traj_os = NULL;
   }
 
@@ -523,6 +536,8 @@ int colvarbias_meta::update_bias()
 
     case multiple_replicas:
       create_hill(hill(hill_weight*hills_scale, colvars, hill_width, replica_id));
+      std::ostream *replica_hills_os =
+        cvm::proxy->get_output_stream(replica_hills_file);
       if (replica_hills_os) {
         *replica_hills_os << hills.back();
       } else {
@@ -921,13 +936,16 @@ void colvarbias_meta::recount_hills_off_grid(colvarbias_meta::hill_iter  h_first
 
 int colvarbias_meta::replica_share()
 {
+  colvarproxy *proxy = cvm::proxy;
   // sync with the other replicas (if needed)
   if (comm == multiple_replicas) {
     // reread the replicas registry
     update_replicas_registry();
     // empty the output buffer
+    std::ostream *replica_hills_os =
+      proxy->get_output_stream(replica_hills_file);
     if (replica_hills_os) {
-      cvm::proxy->flush_output_stream(replica_hills_os);
+      proxy->flush_output_stream(replica_hills_os);
     }
     read_replica_files();
   }
@@ -1089,11 +1107,7 @@ void colvarbias_meta::read_replica_files()
                (replicas[ir])->replica_state_file+"\".\n");
 
       std::ifstream is((replicas[ir])->replica_state_file.c_str());
-      if (! (replicas[ir])->read_state(is)) {
-        cvm::log("Reading from file \""+(replicas[ir])->replica_state_file+
-                 "\" failed or incomplete: will try again in "+
-                 cvm::to_str(replica_update_freq)+" steps.\n");
-      } else {
+      if ((replicas[ir])->read_state(is)) {
         // state file has been read successfully
         (replicas[ir])->replica_state_file_in_sync = true;
         (replicas[ir])->update_status = 0;
@@ -1550,15 +1564,11 @@ int colvarbias_meta::setup_output()
     // for the others to read
 
     // open the "hills" buffer file
-    if (!replica_hills_os) {
-      cvm::proxy->backup_file(replica_hills_file);
-      replica_hills_os = cvm::proxy->output_stream(replica_hills_file);
-      if (!replica_hills_os) return cvm::get_error();
-      replica_hills_os->setf(std::ios::scientific, std::ios::floatfield);
-    }
+    reopen_replica_buffer_file();
 
     // write the state file (so that there is always one available)
     write_replica_state_file();
+
     // schedule to read the state files of the other replicas
     for (size_t ir = 0; ir < replicas.size(); ir++) {
       (replicas[ir])->replica_state_file_in_sync = false;
@@ -1661,15 +1671,16 @@ std::ostream & colvarbias_meta::write_state_data(std::ostream& os)
 
 int colvarbias_meta::write_state_to_replicas()
 {
+  int error_code = COLVARS_OK;
   if (comm != single_replica) {
-    write_replica_state_file();
-    // schedule to reread the state files of the other replicas (they
-    // have also rewritten them)
+    error_code |= write_replica_state_file();
+    error_code |= reopen_replica_buffer_file();
+    // schedule to reread the state files of the other replicas
     for (size_t ir = 0; ir < replicas.size(); ir++) {
       (replicas[ir])->replica_state_file_in_sync = false;
     }
   }
-  return COLVARS_OK;
+  return error_code;
 }
 
 
@@ -1693,6 +1704,20 @@ void colvarbias_meta::write_pmf()
     // output the PMF from this instance or replica
     pmf->reset();
     pmf->add_grid(*hills_energy);
+
+    if (ebmeta) {
+      int nt_points=pmf->number_of_points();
+      for (int i = 0; i < nt_points; i++) {
+         cvm:: real pmf_val=0.0;
+         cvm:: real target_val=target_dist->value(i);
+         if (target_val>0) {
+           pmf_val=pmf->value(i);
+           pmf_val=pmf_val+cvm::temperature() * cvm::boltzmann() * std::log(target_val);
+         }
+         pmf->set_value(i,pmf_val);
+      }
+    }
+
     cvm::real const max = pmf->maximum_value();
     pmf->add_constant(-1.0 * max);
     pmf->multiply_constant(-1.0);
@@ -1716,10 +1741,24 @@ void colvarbias_meta::write_pmf()
   if (comm != single_replica) {
     // output the combined PMF from all replicas
     pmf->reset();
-    pmf->add_grid(*hills_energy);
+    // current replica already included in the pools of replicas
     for (size_t ir = 0; ir < replicas.size(); ir++) {
       pmf->add_grid(*(replicas[ir]->hills_energy));
     }
+
+    if (ebmeta) {
+      int nt_points=pmf->number_of_points();
+      for (int i = 0; i < nt_points; i++) {
+         cvm:: real pmf_val=0.0;
+         cvm:: real target_val=target_dist->value(i);
+         if (target_val>0) {
+           pmf_val=pmf->value(i);
+           pmf_val=pmf_val+cvm::temperature() * cvm::boltzmann() * std::log(target_val);
+         }
+         pmf->set_value(i,pmf_val);
+      }
+    }
+
     cvm::real const max = pmf->maximum_value();
     pmf->add_constant(-1.0 * max);
     pmf->multiply_constant(-1.0);
@@ -1744,74 +1783,47 @@ void colvarbias_meta::write_pmf()
 
 int colvarbias_meta::write_replica_state_file()
 {
+  colvarproxy *proxy = cvm::proxy;
+
   if (cvm::debug()) {
     cvm::log("Writing replica state file for bias \""+name+"\"\n");
   }
-  // write down also the restart for the other replicas
-  cvm::backup_file(replica_state_file.c_str());
-  std::ostream *rep_state_os = cvm::proxy->output_stream(replica_state_file);
-  if (rep_state_os == NULL) {
-    cvm::error("Error: in opening file \""+
-               replica_state_file+"\" for writing.\n", FILE_ERROR);
-    return FILE_ERROR;
+
+  int error_code = COLVARS_OK;
+
+  // Write to temporary state file
+  std::string const tmp_state_file(replica_state_file+".tmp");
+  error_code |= proxy->remove_file(tmp_state_file);
+  std::ostream *rep_state_os = cvm::proxy->output_stream(tmp_state_file);
+  if (rep_state_os) {
+    if (!write_state(*rep_state_os)) {
+      error_code |= cvm::error("Error: in writing to temporary file \""+
+                               tmp_state_file+"\".\n", FILE_ERROR);
+    }
   }
+  error_code |= proxy->close_output_stream(tmp_state_file);
 
-  rep_state_os->setf(std::ios::scientific, std::ios::floatfield);
+  error_code |= proxy->rename_file(tmp_state_file, replica_state_file);
 
-  if (!write_state(*rep_state_os)) {
-    cvm::error("Error: in writing to file \""+
-               replica_state_file+"\".\n", FILE_ERROR);
-    cvm::proxy->close_output_stream(replica_state_file);
-    return FILE_ERROR;
+  return error_code;
+}
+
+
+int colvarbias_meta::reopen_replica_buffer_file()
+{
+  int error_code = COLVARS_OK;
+  colvarproxy *proxy = cvm::proxy;
+  if (proxy->get_output_stream(replica_hills_file) != NULL) {
+    error_code |= proxy->close_output_stream(replica_hills_file);
   }
-
-  cvm::proxy->close_output_stream(replica_state_file);
-
-  // rep_state_os.setf(std::ios::scientific, std::ios::floatfield);
-  // rep_state_os << "\n"
-  //              << "metadynamics {\n"
-  //              << "  configuration {\n"
-  //              << "    name " << this->name << "\n"
-  //              << "    step " << cvm::step_absolute() << "\n";
-  // if (this->comm != single_replica) {
-  //   rep_state_os << "    replicaID " << this->replica_id << "\n";
-  // }
-  // rep_state_os << "  }\n\n";
-  // rep_state_os << "  hills_energy\n";
-  // rep_state_os << std::setprecision(cvm::cv_prec)
-  //              << std::setw(cvm::cv_width);
-  // hills_energy->write_restart(rep_state_os);
-  // rep_state_os << "  hills_energy_gradients\n";
-  // rep_state_os << std::setprecision(cvm::cv_prec)
-  //              << std::setw(cvm::cv_width);
-  // hills_energy_gradients->write_restart(rep_state_os);
-
-  // if ( (!use_grids) || keep_hills ) {
-  //   // write all hills currently in memory
-  //   for (std::list<hill>::const_iterator h = this->hills.begin();
-  //        h != this->hills.end();
-  //        h++) {
-  //     rep_state_os << *h;
-  //   }
-  // } else {
-  //   // write just those that are near the grid boundaries
-  //   for (std::list<hill>::const_iterator h = this->hills_off_grid.begin();
-  //        h != this->hills_off_grid.end();
-  //        h++) {
-  //     rep_state_os << *h;
-  //   }
-  // }
-  // rep_state_os << "}\n\n";
-  // rep_state_os.close();
-
-  // reopen the hills file
-  cvm::proxy->close_output_stream(replica_hills_file);
-  cvm::proxy->backup_file(replica_hills_file);
-  replica_hills_os = cvm::proxy->output_stream(replica_hills_file);
-  if (!replica_hills_os) return cvm::get_error();
-  replica_hills_os->setf(std::ios::scientific, std::ios::floatfield);
-
-  return COLVARS_OK;
+  error_code |= proxy->remove_file(replica_hills_file);
+  std::ostream *replica_hills_os = proxy->output_stream(replica_hills_file);
+  if (replica_hills_os) {
+    replica_hills_os->setf(std::ios::scientific, std::ios::floatfield);
+  } else {
+    error_code |= FILE_ERROR;
+  }
+  return error_code;
 }
 
 
@@ -1883,5 +1895,3 @@ std::ostream & operator << (std::ostream &os, colvarbias_meta::hill const &h)
 
   return os;
 }
-
-
diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h
index 0ba2bef1c3..8e98274b2d 100644
--- a/lib/colvars/colvarbias_meta.h
+++ b/lib/colvars/colvarbias_meta.h
@@ -215,9 +215,12 @@ protected:
   /// \brief Read new data from replicas' files
   virtual void read_replica_files();
 
-  /// \brief Write data to other replicas
+  /// Write full state information to be read by other replicas
   virtual int write_replica_state_file();
 
+  /// Call this after write_replica_state_file()
+  virtual int reopen_replica_buffer_file();
+
   /// \brief Additional, "mirror" metadynamics biases, to collect info
   /// from the other replicas
   ///
@@ -251,9 +254,6 @@ protected:
   /// This file becomes empty after replica_state_file is rewritten
   std::string            replica_hills_file;
 
-  /// \brief Output stream corresponding to replica_hills_file
-  std::ostream          *replica_hills_os;
-
   /// Position within replica_hills_file (when reading it)
   int                    replica_hills_file_pos;
 
diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp
index 90588f5a1f..ab02820cf0 100644
--- a/lib/colvars/colvarbias_restraint.cpp
+++ b/lib/colvars/colvarbias_restraint.cpp
@@ -1295,7 +1295,8 @@ colvarvalue const colvarbias_restraint_linear::restraint_force(size_t i) const
 
 cvm::real colvarbias_restraint_linear::d_restraint_potential_dk(size_t i) const
 {
-  return 1.0 / variables(i)->width * (variables(i)->value() - colvar_centers[i]);
+  return 1.0 / variables(i)->width * (variables(i)->value() -
+                                      colvar_centers[i]).sum();
 }
 
 
diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp
index 3075ed82ca..431884a877 100644
--- a/lib/colvars/colvarcomp.cpp
+++ b/lib/colvars/colvarcomp.cpp
@@ -7,6 +7,8 @@
 // If you wish to distribute your changes, please submit them to the
 // Colvars repository at GitHub.
 
+#include <algorithm>
+
 #include "colvarmodule.h"
 #include "colvarvalue.h"
 #include "colvar.h"
diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h
index f615680ba6..5e7a91e872 100644
--- a/lib/colvars/colvarcomp.h
+++ b/lib/colvars/colvarcomp.h
@@ -24,6 +24,13 @@
 #include "colvar.h"
 #include "colvaratoms.h"
 
+#if (__cplusplus >= 201103L)
+#include "colvar_geometricpath.h"
+#include <functional>
+#endif // C++11 checking
+
+#include <map>
+
 
 /// \brief Colvar component (base class for collective variables)
 ///
@@ -688,9 +695,6 @@ protected:
   /// Reference coordinates
   std::vector<cvm::atom_pos>  ref_pos;
 
-  /// Geometric center of the reference coordinates
-  cvm::atom_pos                ref_pos_center;
-
   /// Eigenvector (of a normal or essential mode): will always have zero center
   std::vector<cvm::rvector>   eigenvec;
 
@@ -1383,6 +1387,222 @@ public:
 };
 
 
+
+class colvar::componentDisabled
+  : public colvar::cvc
+{
+public:
+    componentDisabled(std::string const &conf) {
+        cvm::error("Error: this component is not enabled in the current build; please see https://colvars.github.io/README-c++11.html");
+    }
+    virtual ~componentDisabled() {}
+    virtual void calc_value() {}
+    virtual void calc_gradients() {}
+    virtual void apply_force(colvarvalue const &force) {}
+};
+
+
+
+#if (__cplusplus >= 201103L)
+class colvar::CartesianBasedPath
+  : public colvar::cvc
+{
+protected:
+    virtual void computeReferenceDistance(std::vector<cvm::real>& result);
+    /// Selected atoms
+    cvm::atom_group *atoms;
+    /// Fitting options
+    bool has_user_defined_fitting;
+    /// Reference frames
+    std::vector<std::vector<cvm::atom_pos>> reference_frames;
+    std::vector<std::vector<cvm::atom_pos>> reference_fitting_frames;
+    /// Atom groups for RMSD calculation together with reference frames
+    std::vector<cvm::atom_group*> comp_atoms;
+    /// Total number of reference frames
+    size_t total_reference_frames;
+public:
+    CartesianBasedPath(std::string const &conf);
+    virtual ~CartesianBasedPath();
+    virtual void calc_value() = 0;
+    virtual void apply_force(colvarvalue const &force) = 0;
+};
+
+/// \brief Colvar component: alternative path collective variable using geometry, variable s
+/// For more information see https://plumed.github.io/doc-v2.5/user-doc/html/_p_a_t_h.html
+/// Díaz Leines, G.; Ensing, B. Path Finding on High-Dimensional Free Energy Landscapes. Phys. Rev. Lett. 2012, 109 (2), 020601. https://doi.org/10.1103/PhysRevLett.109.020601.
+class colvar::gspath
+  : public colvar::CartesianBasedPath, public GeometricPathCV::GeometricPathBase<cvm::atom_pos, cvm::real, GeometricPathCV::path_sz::S>
+{
+private:
+    // Optimal rotation for compute v3
+    cvm::rotation rot_v3;
+protected:
+    virtual void prepareVectors();
+    virtual void updateReferenceDistances();
+public:
+    gspath(std::string const &conf);
+    virtual ~gspath() {}
+    virtual void calc_value();
+    virtual void calc_gradients();
+    virtual void apply_force(colvarvalue const &force);
+};
+
+
+
+/// \brief Colvar component: alternative path collective variable using geometry, variable z
+/// This should be merged with gspath in the same class by class inheritance or something else
+class colvar::gzpath
+  : public colvar::CartesianBasedPath, public GeometricPathCV::GeometricPathBase<cvm::atom_pos, cvm::real, GeometricPathCV::path_sz::Z>
+{
+private:
+    // Optimal rotation for compute v3, v4
+    cvm::rotation rot_v3;
+    cvm::rotation rot_v4;
+protected:
+    virtual void prepareVectors();
+    virtual void updateReferenceDistances();
+public:
+    gzpath(std::string const &conf);
+    virtual ~gzpath() {}
+    virtual void calc_value();
+    virtual void calc_gradients();
+    virtual void apply_force(colvarvalue const &force);
+};
+
+/// Current only linear combination of sub-CVCs is available
+class colvar::linearCombination
+  : public colvar::cvc
+{
+protected:
+    /// Map from string to the types of colvar components
+    std::map<std::string, std::function<colvar::cvc* (const std::string& subcv_conf)>> string_cv_map;
+    /// Sub-colvar components
+    std::vector<colvar::cvc*> cv;
+    /// If all sub-cvs use explicit gradients then we also use it
+    bool use_explicit_gradients;
+protected:
+    cvm::real getPolynomialFactorOfCVGradient(size_t i_cv) const;
+public:
+    linearCombination(std::string const &conf);
+    virtual ~linearCombination();
+    virtual void calc_value();
+    virtual void calc_gradients();
+    virtual void apply_force(colvarvalue const &force);
+};
+
+
+class colvar::CVBasedPath
+  : public colvar::cvc
+{
+protected:
+    /// Map from string to the types of colvar components
+    std::map<std::string, std::function<colvar::cvc* (const std::string& subcv_conf)>> string_cv_map;
+    /// Sub-colvar components
+    std::vector<colvar::cvc*> cv;
+    /// Refernce colvar values from path
+    std::vector<std::vector<colvarvalue>> ref_cv;
+    /// If all sub-cvs use explicit gradients then we also use it
+    bool use_explicit_gradients;
+    /// Total number of reference frames
+    size_t total_reference_frames;
+protected:
+    virtual void computeReferenceDistance(std::vector<cvm::real>& result);
+    cvm::real getPolynomialFactorOfCVGradient(size_t i_cv) const;
+public:
+    CVBasedPath(std::string const &conf);
+    virtual ~CVBasedPath();
+    virtual void calc_value() = 0;
+    virtual void apply_force(colvarvalue const &force) = 0;
+};
+
+
+/// \brief Colvar component: alternative path collective variable using geometry, variable s
+/// Allow any combination of existing (scalar) CVs
+/// For more information see https://plumed.github.io/doc-v2.5/user-doc/html/_p_a_t_h.html
+/// Díaz Leines, G.; Ensing, B. Path Finding on High-Dimensional Free Energy Landscapes. Phys. Rev. Lett. 2012, 109 (2), 020601. https://doi.org/10.1103/PhysRevLett.109.020601.
+class colvar::gspathCV
+  : public colvar::CVBasedPath, public GeometricPathCV::GeometricPathBase<colvarvalue, cvm::real, GeometricPathCV::path_sz::S>
+{
+protected:
+    virtual void updateReferenceDistances();
+    virtual void prepareVectors();
+public:
+    gspathCV(std::string const &conf);
+    virtual ~gspathCV();
+    virtual void calc_value();
+    virtual void calc_gradients();
+    virtual void apply_force(colvarvalue const &force);
+};
+
+
+
+class colvar::gzpathCV
+  : public colvar::CVBasedPath, public GeometricPathCV::GeometricPathBase<colvarvalue, cvm::real, GeometricPathCV::path_sz::Z>
+{
+protected:
+    virtual void updateReferenceDistances();
+    virtual void prepareVectors();
+public:
+    gzpathCV(std::string const &conf);
+    virtual ~gzpathCV();
+    virtual void calc_value();
+    virtual void calc_gradients();
+    virtual void apply_force(colvarvalue const &force);
+};
+
+#else // if the compiler doesn't support C++11
+
+class colvar::linearCombination
+  : public colvar::componentDisabled
+{
+public:
+    linearCombination(std::string const &conf) : componentDisabled(conf) {}
+};
+
+class colvar::CartesianBasedPath
+  : public colvar::componentDisabled
+{
+public:
+    CartesianBasedPath(std::string const &conf) : componentDisabled(conf) {}
+};
+
+class colvar::CVBasedPath
+  : public colvar::componentDisabled
+{
+public:
+    CVBasedPath(std::string const &conf) : componentDisabled(conf) {}
+};
+
+class colvar::gspath
+  : public colvar::componentDisabled
+{
+public:
+    gspath(std::string const &conf) : componentDisabled(conf) {}
+};
+
+class colvar::gzpath
+  : public colvar::componentDisabled
+{
+public:
+    gzpath(std::string const &conf) : componentDisabled(conf) {}
+};
+
+class colvar::gspathCV
+  : public colvar::componentDisabled
+{
+public:
+    gspathCV(std::string const &conf) : componentDisabled(conf) {}
+};
+
+class colvar::gzpathCV
+  : public colvar::componentDisabled
+{
+public:
+    gzpathCV(std::string const &conf) : componentDisabled(conf) {}
+};
+
+#endif // C++11 checking
+
 // metrics functions for cvc implementations
 
 // simple definitions of the distance functions; these are useful only
diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp
index d9cd9d55e4..7cb4c30c31 100644
--- a/lib/colvars/colvarcomp_distances.cpp
+++ b/lib/colvars/colvarcomp_distances.cpp
@@ -1013,8 +1013,7 @@ colvar::rmsd::rmsd(std::string const &conf)
                   cvm::to_str(atoms->size())+").\n");
       return;
     }
-  }
-  {
+  } else { // Only look for ref pos file if ref positions not already provided
     std::string ref_pos_file;
     if (get_keyval(conf, "refPositionsFile", ref_pos_file, std::string(""))) {
 
@@ -1041,12 +1040,15 @@ colvar::rmsd::rmsd(std::string const &conf)
 
       cvm::load_coords(ref_pos_file.c_str(), &ref_pos, atoms,
                        ref_pos_col, ref_pos_col_value);
+    } else {
+      cvm::error("Error: no reference positions for RMSD; use either refPositions of refPositionsFile.");
+      return;
     }
   }
 
   if (ref_pos.size() != atoms->size()) {
     cvm::error("Error: found " + cvm::to_str(ref_pos.size()) +
-                    " reference positions; expected " + cvm::to_str(atoms->size()));
+                    " reference positions for RMSD; expected " + cvm::to_str(atoms->size()));
     return;
   }
 
diff --git a/lib/colvars/colvarcomp_gpath.cpp b/lib/colvars/colvarcomp_gpath.cpp
new file mode 100644
index 0000000000..530aaf3284
--- /dev/null
+++ b/lib/colvars/colvarcomp_gpath.cpp
@@ -0,0 +1,910 @@
+#if (__cplusplus >= 201103L)
+
+// This file is part of the Collective Variables module (Colvars).
+// The original version of Colvars and its updates are located at:
+// https://github.com/colvars/colvars
+// Please update all Colvars source files before making any changes.
+// If you wish to distribute your changes, please submit them to the
+// Colvars repository at GitHub.
+
+#include <numeric>
+#include <algorithm>
+#include <cmath>
+#include <cstdlib>
+#include <limits>
+
+#include "colvarmodule.h"
+#include "colvarvalue.h"
+#include "colvarparse.h"
+#include "colvar.h"
+#include "colvarcomp.h"
+
+namespace GeometricPathCV {
+void init_string_cv_map(std::map<std::string, std::function<colvar::cvc* (const std::string& conf)>>& string_cv_map);
+}
+
+bool compareColvarComponent(colvar::cvc *i, colvar::cvc *j)
+{
+    return i->name < j->name;
+}
+
+colvar::CartesianBasedPath::CartesianBasedPath(std::string const &conf): cvc(conf), atoms(nullptr), reference_frames(0) {
+    // Parse selected atoms
+    atoms = parse_group(conf, "atoms");
+    has_user_defined_fitting = false;
+    std::string fitting_conf;
+    if (key_lookup(conf, "fittingAtoms", &fitting_conf)) {
+        has_user_defined_fitting = true;
+    }
+    // Lookup reference column of PDB
+    // Copied from the RMSD class
+    std::string reference_column;
+    double reference_column_value;
+    if (get_keyval(conf, "refPositionsCol", reference_column, std::string(""))) {
+        bool found = get_keyval(conf, "refPositionsColValue", reference_column_value, 0.0);
+        if (found && reference_column_value == 0.0) {
+          cvm::error("Error: refPositionsColValue, "
+                     "if provided, must be non-zero.\n");
+          return;
+        }
+    }
+    // Lookup all reference frames
+    bool has_frames = true;
+    total_reference_frames = 0;
+    while (has_frames) {
+        std::string reference_position_file_lookup = "refPositionsFile" + cvm::to_str(total_reference_frames + 1);
+        if (key_lookup(conf, reference_position_file_lookup.c_str())) {
+            std::string reference_position_filename;
+            get_keyval(conf, reference_position_file_lookup.c_str(), reference_position_filename, std::string(""));
+            std::vector<cvm::atom_pos> reference_position(atoms->size());
+            cvm::load_coords(reference_position_filename.c_str(), &reference_position, atoms, reference_column, reference_column_value);
+            reference_frames.push_back(reference_position);
+            ++total_reference_frames;
+        } else {
+            has_frames = false;
+        }
+    }
+    // Setup alignment to compute RMSD with respect to reference frames
+    for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) {
+        cvm::atom_group* tmp_atoms = parse_group(conf, "atoms");
+        if (!has_user_defined_fitting) {
+            // Swipe from the rmsd class
+            tmp_atoms->b_center = true;
+            tmp_atoms->b_rotate = true;
+            tmp_atoms->ref_pos = reference_frames[i_frame];
+            tmp_atoms->center_ref_pos();
+            tmp_atoms->enable(f_ag_fit_gradients);
+            tmp_atoms->rot.request_group1_gradients(tmp_atoms->size());
+            tmp_atoms->rot.request_group2_gradients(tmp_atoms->size());
+            comp_atoms.push_back(tmp_atoms);
+        } else {
+            // parse a group of atoms for fitting
+            std::string fitting_group_name = std::string("fittingAtoms") + cvm::to_str(i_frame);
+            cvm::atom_group* tmp_fitting_atoms = new cvm::atom_group(fitting_group_name.c_str());
+            tmp_fitting_atoms->parse(fitting_conf);
+            tmp_fitting_atoms->disable(f_ag_scalable);
+            tmp_fitting_atoms->disable(f_ag_scalable_com);
+            tmp_fitting_atoms->fit_gradients.assign(tmp_fitting_atoms->size(), cvm::atom_pos(0.0, 0.0, 0.0));
+            std::string reference_position_file_lookup = "refPositionsFile" + cvm::to_str(i_frame + 1);
+            std::string reference_position_filename;
+            get_keyval(conf, reference_position_file_lookup.c_str(), reference_position_filename, std::string(""));
+            std::vector<cvm::atom_pos> reference_fitting_position(tmp_fitting_atoms->size());
+            cvm::load_coords(reference_position_filename.c_str(), &reference_fitting_position, tmp_fitting_atoms, reference_column, reference_column_value);
+            // setup the atom group for calculating
+            tmp_atoms->b_center = true;
+            tmp_atoms->b_rotate = true;
+            tmp_atoms->b_user_defined_fit = true;
+            tmp_atoms->disable(f_ag_scalable);
+            tmp_atoms->disable(f_ag_scalable_com);
+            tmp_atoms->ref_pos = reference_fitting_position;
+            tmp_atoms->center_ref_pos();
+            tmp_atoms->enable(f_ag_fit_gradients);
+            tmp_atoms->enable(f_ag_fitting_group);
+            tmp_atoms->fitting_group = tmp_fitting_atoms;
+            tmp_atoms->rot.request_group1_gradients(tmp_fitting_atoms->size());
+            tmp_atoms->rot.request_group2_gradients(tmp_fitting_atoms->size());
+            reference_fitting_frames.push_back(reference_fitting_position);
+            comp_atoms.push_back(tmp_atoms);
+        }
+    }
+    x.type(colvarvalue::type_scalar);
+    // Don't use implicit gradient
+    enable(f_cvc_explicit_gradient);
+}
+
+colvar::CartesianBasedPath::~CartesianBasedPath() {
+    for (auto it_comp_atoms = comp_atoms.begin(); it_comp_atoms != comp_atoms.end(); ++it_comp_atoms) {
+        if (*it_comp_atoms != nullptr) {
+            delete (*it_comp_atoms);
+            (*it_comp_atoms) = nullptr;
+        }
+    }
+}
+
+void colvar::CartesianBasedPath::computeReferenceDistance(std::vector<cvm::real>& result) {
+    for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) {
+        cvm::real frame_rmsd = 0.0;
+        for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+            frame_rmsd += ((*(comp_atoms[i_frame]))[i_atom].pos - reference_frames[i_frame][i_atom]).norm2();
+        }
+        frame_rmsd /= cvm::real(atoms->size());
+        frame_rmsd = cvm::sqrt(frame_rmsd);
+        result[i_frame] = frame_rmsd;
+    }
+}
+
+colvar::gspath::gspath(std::string const &conf): CartesianBasedPath(conf) {
+    function_type = "gspath";
+    get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true);
+    if (use_second_closest_frame == true) {
+        cvm::log(std::string("Geometric path s(σ) will use the second closest frame to compute s_(m-1)\n"));
+    } else {
+        cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m-1)\n"));
+    }
+    get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false);
+    if (use_third_closest_frame == true) {
+        cvm::log(std::string("Geometric path s(σ) will use the third closest frame to compute s_(m+1)\n"));
+    } else {
+        cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m+1)\n"));
+    }
+    GeometricPathCV::GeometricPathBase<cvm::atom_pos, cvm::real, GeometricPathCV::path_sz::S>::initialize(atoms->size(), cvm::atom_pos(), total_reference_frames, use_second_closest_frame, use_third_closest_frame);
+    cvm::log(std::string("Geometric pathCV(s) is initialized.\n"));
+    cvm::log(std::string("Geometric pathCV(s) loaded ") + cvm::to_str(reference_frames.size()) + std::string(" frames.\n"));
+}
+
+void colvar::gspath::updateReferenceDistances() {
+    computeReferenceDistance(frame_distances);
+}
+
+void colvar::gspath::prepareVectors() {
+    size_t i_atom;
+    for (i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+        // v1 = s_m - z
+        v1[i_atom] = reference_frames[min_frame_index_1][i_atom] - (*(comp_atoms[min_frame_index_1]))[i_atom].pos;
+        // v2 = z - s_(m-1)
+        v2[i_atom] = (*(comp_atoms[min_frame_index_2]))[i_atom].pos - reference_frames[min_frame_index_2][i_atom];
+    }
+    if (min_frame_index_3 < 0 || min_frame_index_3 > M) {
+        cvm::atom_pos reference_cog_1, reference_cog_2;
+        for (i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+            reference_cog_1 += reference_frames[min_frame_index_1][i_atom];
+            reference_cog_2 += reference_frames[min_frame_index_2][i_atom];
+        }
+        reference_cog_1 /= reference_frames[min_frame_index_1].size();
+        reference_cog_2 /= reference_frames[min_frame_index_2].size();
+        std::vector<cvm::atom_pos> tmp_reference_frame_1(reference_frames[min_frame_index_1].size());
+        std::vector<cvm::atom_pos> tmp_reference_frame_2(reference_frames[min_frame_index_2].size());
+        for (i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+            tmp_reference_frame_1[i_atom] = reference_frames[min_frame_index_1][i_atom] - reference_cog_1;
+            tmp_reference_frame_2[i_atom] = reference_frames[min_frame_index_2][i_atom] - reference_cog_2;
+        }
+        if (has_user_defined_fitting) {
+            cvm::atom_pos reference_fitting_cog_1, reference_fitting_cog_2;
+            for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) {
+                reference_fitting_cog_1 += reference_fitting_frames[min_frame_index_1][i_atom];
+                reference_fitting_cog_2 += reference_fitting_frames[min_frame_index_2][i_atom];
+            }
+            reference_fitting_cog_1 /= reference_fitting_frames[min_frame_index_1].size();
+            reference_fitting_cog_2 /= reference_fitting_frames[min_frame_index_2].size();
+            std::vector<cvm::atom_pos> tmp_reference_fitting_frame_1(reference_fitting_frames[min_frame_index_1].size());
+            std::vector<cvm::atom_pos> tmp_reference_fitting_frame_2(reference_fitting_frames[min_frame_index_2].size());
+            for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) {
+                tmp_reference_fitting_frame_1[i_atom] = reference_fitting_frames[min_frame_index_1][i_atom] - reference_fitting_cog_1;
+                tmp_reference_fitting_frame_2[i_atom] = reference_fitting_frames[min_frame_index_2][i_atom] - reference_fitting_cog_2;
+            }
+            rot_v3.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_2);
+        } else {
+            rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_2);
+        }
+        for (i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+            v3[i_atom] = rot_v3.q.rotate(tmp_reference_frame_1[i_atom]) - tmp_reference_frame_2[i_atom];
+        }
+    } else {
+        cvm::atom_pos reference_cog_1, reference_cog_3;
+        for (i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+            reference_cog_1 += reference_frames[min_frame_index_1][i_atom];
+            reference_cog_3 += reference_frames[min_frame_index_3][i_atom];
+        }
+        reference_cog_1 /= reference_frames[min_frame_index_1].size();
+        reference_cog_3 /= reference_frames[min_frame_index_3].size();
+        std::vector<cvm::atom_pos> tmp_reference_frame_1(reference_frames[min_frame_index_1].size());
+        std::vector<cvm::atom_pos> tmp_reference_frame_3(reference_frames[min_frame_index_3].size());
+        for (i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+            tmp_reference_frame_1[i_atom] = reference_frames[min_frame_index_1][i_atom] - reference_cog_1;
+            tmp_reference_frame_3[i_atom] = reference_frames[min_frame_index_3][i_atom] - reference_cog_3;
+        }
+        if (has_user_defined_fitting) {
+            cvm::atom_pos reference_fitting_cog_1, reference_fitting_cog_3;
+            for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) {
+                reference_fitting_cog_1 += reference_fitting_frames[min_frame_index_1][i_atom];
+                reference_fitting_cog_3 += reference_fitting_frames[min_frame_index_3][i_atom];
+            }
+            reference_fitting_cog_1 /= reference_fitting_frames[min_frame_index_1].size();
+            reference_fitting_cog_3 /= reference_fitting_frames[min_frame_index_3].size();
+            std::vector<cvm::atom_pos> tmp_reference_fitting_frame_1(reference_fitting_frames[min_frame_index_1].size());
+            std::vector<cvm::atom_pos> tmp_reference_fitting_frame_3(reference_fitting_frames[min_frame_index_3].size());
+            for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) {
+                tmp_reference_fitting_frame_1[i_atom] = reference_fitting_frames[min_frame_index_1][i_atom] - reference_fitting_cog_1;
+                tmp_reference_fitting_frame_3[i_atom] = reference_fitting_frames[min_frame_index_3][i_atom] - reference_fitting_cog_3;
+            }
+            rot_v3.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_3);
+        } else {
+            rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_3);
+        }
+        for (i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+            // v3 = s_(m+1) - s_m
+            v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_v3.q.rotate(tmp_reference_frame_1[i_atom]);
+        }
+    }
+}
+
+void colvar::gspath::calc_value() {
+    computeValue();
+    x = s;
+}
+
+void colvar::gspath::calc_gradients() {
+    computeDerivatives();
+    cvm::rvector tmp_atom_grad_v1, tmp_atom_grad_v2;
+    // dS(v1, v2(r), v3) / dr = ∂S/∂v1 * dv1/dr + ∂S/∂v2 * dv2/dr
+    // dv1/dr = [fitting matrix 1][-1, ..., -1]
+    // dv2/dr = [fitting matrix 2][1, ..., 1]
+    // ∂S/∂v1 = ± (∂f/∂v1) / (2M)
+    // ∂S/∂v2 = ± (∂f/∂v2) / (2M)
+    // dS(v1, v2(r), v3) / dr = -1.0 * ± (∂f/∂v1) / (2M) + ± (∂f/∂v2) / (2M)
+    for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+        tmp_atom_grad_v1[0] = -1.0 * sign * 0.5 * dfdv1[i_atom][0] / M;
+        tmp_atom_grad_v1[1] = -1.0 * sign * 0.5 * dfdv1[i_atom][1] / M;
+        tmp_atom_grad_v1[2] = -1.0 * sign * 0.5 * dfdv1[i_atom][2] / M;
+        tmp_atom_grad_v2[0] = sign * 0.5 * dfdv2[i_atom][0] / M;
+        tmp_atom_grad_v2[1] = sign * 0.5 * dfdv2[i_atom][1] / M;
+        tmp_atom_grad_v2[2] = sign * 0.5 * dfdv2[i_atom][2] / M;
+        (*(comp_atoms[min_frame_index_1]))[i_atom].grad += tmp_atom_grad_v1;
+        (*(comp_atoms[min_frame_index_2]))[i_atom].grad += tmp_atom_grad_v2;
+    }
+}
+
+void colvar::gspath::apply_force(colvarvalue const &force) {
+    // The force applied to this CV is scalar type
+    cvm::real const &F = force.real_value;
+    (*(comp_atoms[min_frame_index_1])).apply_colvar_force(F);
+    (*(comp_atoms[min_frame_index_2])).apply_colvar_force(F);
+}
+
+colvar::gzpath::gzpath(std::string const &conf): CartesianBasedPath(conf) {
+    function_type = "gzpath";
+    get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true);
+    if (use_second_closest_frame == true) {
+        cvm::log(std::string("Geometric path z(σ) will use the second closest frame to compute s_(m-1)\n"));
+    } else {
+        cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m-1)\n"));
+    }
+    get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false);
+    if (use_third_closest_frame == true) {
+        cvm::log(std::string("Geometric path z(σ) will use the third closest frame to compute s_(m+1)\n"));
+    } else {
+        cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m+1)\n"));
+    }
+    bool b_use_z_square = false;
+    get_keyval(conf, "useZsquare", b_use_z_square, false);
+    if (b_use_z_square == true) {
+        cvm::log(std::string("Geometric path z(σ) will use the square of distance from current frame to path compute z\n"));
+    }
+    GeometricPathCV::GeometricPathBase<cvm::atom_pos, cvm::real, GeometricPathCV::path_sz::Z>::initialize(atoms->size(), cvm::atom_pos(), total_reference_frames, use_second_closest_frame, use_third_closest_frame, b_use_z_square);
+    // Logging
+    cvm::log(std::string("Geometric pathCV(z) is initialized.\n"));
+    cvm::log(std::string("Geometric pathCV(z) loaded ") + cvm::to_str(reference_frames.size()) + std::string(" frames.\n"));
+}
+
+void colvar::gzpath::updateReferenceDistances() {
+    computeReferenceDistance(frame_distances);
+}
+
+void colvar::gzpath::prepareVectors() {
+    cvm::atom_pos reference_cog_1, reference_cog_2;
+    size_t i_atom;
+    for (i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+        reference_cog_1 += reference_frames[min_frame_index_1][i_atom];
+        reference_cog_2 += reference_frames[min_frame_index_2][i_atom];
+    }
+    reference_cog_1 /= reference_frames[min_frame_index_1].size();
+    reference_cog_2 /= reference_frames[min_frame_index_2].size();
+    std::vector<cvm::atom_pos> tmp_reference_frame_1(reference_frames[min_frame_index_1].size());
+    std::vector<cvm::atom_pos> tmp_reference_frame_2(reference_frames[min_frame_index_2].size());
+    for (i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+        tmp_reference_frame_1[i_atom] = reference_frames[min_frame_index_1][i_atom] - reference_cog_1;
+        tmp_reference_frame_2[i_atom] = reference_frames[min_frame_index_2][i_atom] - reference_cog_2;
+    }
+    std::vector<cvm::atom_pos> tmp_reference_fitting_frame_1;
+    std::vector<cvm::atom_pos> tmp_reference_fitting_frame_2;
+    if (has_user_defined_fitting) {
+        cvm::atom_pos reference_fitting_cog_1, reference_fitting_cog_2;
+        for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) {
+            reference_fitting_cog_1 += reference_fitting_frames[min_frame_index_1][i_atom];
+            reference_fitting_cog_2 += reference_fitting_frames[min_frame_index_2][i_atom];
+        }
+        reference_fitting_cog_1 /= reference_fitting_frames[min_frame_index_1].size();
+        reference_fitting_cog_2 /= reference_fitting_frames[min_frame_index_2].size();
+        tmp_reference_fitting_frame_1.resize(reference_fitting_frames[min_frame_index_1].size());
+        tmp_reference_fitting_frame_2.resize(reference_fitting_frames[min_frame_index_2].size());
+        for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) {
+            tmp_reference_fitting_frame_1[i_atom] = reference_fitting_frames[min_frame_index_1][i_atom] - reference_fitting_cog_1;
+            tmp_reference_fitting_frame_2[i_atom] = reference_fitting_frames[min_frame_index_2][i_atom] - reference_fitting_cog_2;
+        }
+        rot_v4.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_2);
+    } else {
+        rot_v4.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_2);
+    }
+    for (i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+        v1[i_atom] = reference_frames[min_frame_index_1][i_atom] - (*(comp_atoms[min_frame_index_1]))[i_atom].pos;
+        v2[i_atom] = (*(comp_atoms[min_frame_index_2]))[i_atom].pos - reference_frames[min_frame_index_2][i_atom];
+        // v4 only computes in gzpath
+        // v4 = s_m - s_(m-1)
+        v4[i_atom] = rot_v4.q.rotate(tmp_reference_frame_1[i_atom]) - tmp_reference_frame_2[i_atom];
+    }
+    if (min_frame_index_3 < 0 || min_frame_index_3 > M) {
+        v3 = v4;
+    } else {
+        cvm::atom_pos reference_cog_3;
+        for (i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+            reference_cog_3 += reference_frames[min_frame_index_3][i_atom];
+        }
+        reference_cog_3 /= reference_frames[min_frame_index_3].size();
+        std::vector<cvm::atom_pos> tmp_reference_frame_3(reference_frames[min_frame_index_3].size());
+        for (i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+            tmp_reference_frame_3[i_atom] = reference_frames[min_frame_index_3][i_atom] - reference_cog_3;
+        }
+        if (has_user_defined_fitting) {
+            cvm::atom_pos reference_fitting_cog_3;
+            for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_3].size(); ++i_atom) {
+                reference_fitting_cog_3 += reference_fitting_frames[min_frame_index_3][i_atom];
+            }
+            reference_fitting_cog_3 /= reference_fitting_frames[min_frame_index_3].size();
+            std::vector<cvm::atom_pos> tmp_reference_fitting_frame_3(reference_fitting_frames[min_frame_index_3].size());
+            for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_3].size(); ++i_atom) {
+                tmp_reference_fitting_frame_3[i_atom] =  reference_fitting_frames[min_frame_index_3][i_atom] - reference_fitting_cog_3;
+            }
+            rot_v3.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_3);
+        } else {
+            rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_3);
+        }
+        for (i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+            // v3 = s_(m+1) - s_m
+            v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_v3.q.rotate(tmp_reference_frame_1[i_atom]);
+        }
+    }
+}
+
+void colvar::gzpath::calc_value() {
+    computeValue();
+    x = z;
+}
+
+void colvar::gzpath::calc_gradients() {
+    computeDerivatives();
+    cvm::rvector tmp_atom_grad_v1, tmp_atom_grad_v2;
+    for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) {
+        tmp_atom_grad_v1 = -1.0 * dzdv1[i_atom];
+        tmp_atom_grad_v2 = dzdv2[i_atom];
+        (*(comp_atoms[min_frame_index_1]))[i_atom].grad += tmp_atom_grad_v1;
+        (*(comp_atoms[min_frame_index_2]))[i_atom].grad += tmp_atom_grad_v2;
+    }
+}
+
+void colvar::gzpath::apply_force(colvarvalue const &force) {
+    // The force applied to this CV is scalar type
+    cvm::real const &F = force.real_value;
+    (*(comp_atoms[min_frame_index_1])).apply_colvar_force(F);
+    (*(comp_atoms[min_frame_index_2])).apply_colvar_force(F);
+}
+
+colvar::linearCombination::linearCombination(std::string const &conf): cvc(conf) {
+    GeometricPathCV::init_string_cv_map(string_cv_map);
+    // Lookup all available sub-cvcs
+    for (auto it_cv_map = string_cv_map.begin(); it_cv_map != string_cv_map.end(); ++it_cv_map) {
+        if (key_lookup(conf, it_cv_map->first.c_str())) {
+            std::vector<std::string> sub_cvc_confs;
+            get_key_string_multi_value(conf, it_cv_map->first.c_str(), sub_cvc_confs);
+            for (auto it_sub_cvc_conf = sub_cvc_confs.begin(); it_sub_cvc_conf != sub_cvc_confs.end(); ++it_sub_cvc_conf) {
+                cv.push_back((it_cv_map->second)(*(it_sub_cvc_conf)));
+            }
+        }
+    }
+    // Sort all sub CVs by their names
+    std::sort(cv.begin(), cv.end(), compareColvarComponent);
+    for (auto it_sub_cv = cv.begin(); it_sub_cv != cv.end(); ++it_sub_cv) {
+        for (auto it_atom_group = (*it_sub_cv)->atom_groups.begin(); it_atom_group != (*it_sub_cv)->atom_groups.end(); ++it_atom_group) {
+            register_atom_group(*it_atom_group);
+        }
+    }
+    x.type(cv[0]->value());
+    x.reset();
+    use_explicit_gradients = true;
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+        if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) {
+            use_explicit_gradients = false;
+        }
+    }
+    if (!use_explicit_gradients) {
+        disable(f_cvc_explicit_gradient);
+    }
+}
+
+cvm::real colvar::linearCombination::getPolynomialFactorOfCVGradient(size_t i_cv) const {
+    cvm::real factor_polynomial = 1.0;
+    if (cv[i_cv]->value().type() == colvarvalue::type_scalar) {
+        factor_polynomial = cv[i_cv]->sup_coeff * cv[i_cv]->sup_np * cvm::pow(cv[i_cv]->value().real_value, cv[i_cv]->sup_np - 1);
+    } else {
+        factor_polynomial = cv[i_cv]->sup_coeff;
+    }
+    return factor_polynomial;
+}
+
+colvar::linearCombination::~linearCombination() {
+    for (auto it = cv.begin(); it != cv.end(); ++it) {
+        delete (*it);
+    }
+}
+
+void colvar::linearCombination::calc_value() {
+    x.reset();
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+        cv[i_cv]->calc_value();
+        colvarvalue current_cv_value(cv[i_cv]->value());
+        // polynomial combination allowed
+        if (current_cv_value.type() == colvarvalue::type_scalar) {
+            x += cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np));
+        } else {
+            x += cv[i_cv]->sup_coeff * current_cv_value;
+        }
+    }
+}
+
+void colvar::linearCombination::calc_gradients() {
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+        cv[i_cv]->calc_gradients();
+        if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) &&
+            !cv[i_cv]->is_enabled(f_cvc_scalable) &&
+            !cv[i_cv]->is_enabled(f_cvc_scalable_com)) {
+            cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv);
+            for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) {
+                for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) {
+                    for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) {
+                        (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = factor_polynomial * (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad;
+                    }
+                }
+            }
+        }
+    }
+}
+
+void colvar::linearCombination::apply_force(colvarvalue const &force) {
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+        // If this CV us explicit gradients, then atomic gradients is already calculated
+        // We can apply the force to atom groups directly
+        if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) &&
+            !cv[i_cv]->is_enabled(f_cvc_scalable) &&
+            !cv[i_cv]->is_enabled(f_cvc_scalable_com)
+        ) {
+            for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) {
+                (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value);
+            }
+        } else {
+            // Compute factors for polynomial combinations
+            cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv);
+            colvarvalue cv_force = force.real_value * factor_polynomial;
+            cv[i_cv]->apply_force(cv_force);
+        }
+    }
+}
+
+colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) {
+    GeometricPathCV::init_string_cv_map(string_cv_map);
+    // Lookup all available sub-cvcs
+    for (auto it_cv_map = string_cv_map.begin(); it_cv_map != string_cv_map.end(); ++it_cv_map) {
+        if (key_lookup(conf, it_cv_map->first.c_str())) {
+            std::vector<std::string> sub_cvc_confs;
+            get_key_string_multi_value(conf, it_cv_map->first.c_str(), sub_cvc_confs);
+            for (auto it_sub_cvc_conf = sub_cvc_confs.begin(); it_sub_cvc_conf != sub_cvc_confs.end(); ++it_sub_cvc_conf) {
+                cv.push_back((it_cv_map->second)(*(it_sub_cvc_conf)));
+            }
+        }
+    }
+    // Sort all sub CVs by their names
+    std::sort(cv.begin(), cv.end(), compareColvarComponent);
+    // Register atom groups and determine the colvar type for reference
+    std::vector<colvarvalue> tmp_cv;
+    for (auto it_sub_cv = cv.begin(); it_sub_cv != cv.end(); ++it_sub_cv) {
+        for (auto it_atom_group = (*it_sub_cv)->atom_groups.begin(); it_atom_group != (*it_sub_cv)->atom_groups.end(); ++it_atom_group) {
+            register_atom_group(*it_atom_group);
+        }
+        colvarvalue tmp_i_cv((*it_sub_cv)->value());
+        tmp_i_cv.reset();
+        tmp_cv.push_back(tmp_i_cv);
+    }
+    // Read path file
+    // Lookup all reference CV values
+    std::string path_filename;
+    get_keyval(conf, "pathFile", path_filename);
+    cvm::log(std::string("Reading path file: ") + path_filename + std::string("\n"));
+    std::ifstream ifs_path(path_filename);
+    if (!ifs_path.is_open()) {
+        cvm::error("Error: failed to open path file.\n");
+    }
+    std::string line;
+    const std::string token(" ");
+    total_reference_frames = 0;
+    while (std::getline(ifs_path, line)) {
+        std::vector<std::string> fields;
+        split_string(line, token, fields);
+        size_t num_value_required = 0;
+        for (size_t i_cv = 0; i_cv < tmp_cv.size(); ++i_cv) {
+            const size_t value_size = tmp_cv[i_cv].size();
+            num_value_required += value_size;
+            cvm::log(std::string("Reading CV ") + cv[i_cv]->name + std::string(" with ") + cvm::to_str(value_size) + std::string(" value(s)\n"));
+            if (num_value_required <= fields.size()) {
+                size_t start_index = num_value_required - value_size;
+                for (size_t i = start_index; i < num_value_required; ++i) {
+                    tmp_cv[i_cv][i] = std::atof(fields[i].c_str());
+                    cvm::log(fields[i] + std::string(" "));
+                }
+                cvm::log(std::string("\n"));
+            } else {
+                cvm::error("Error: incorrect format of path file.\n");
+            }
+        }
+        if (!fields.empty()) {
+            ref_cv.push_back(tmp_cv);
+            ++total_reference_frames;
+        }
+    }
+    x.type(colvarvalue::type_scalar);
+    use_explicit_gradients = true;
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+        if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) {
+            use_explicit_gradients = false;
+        }
+    }
+    if (!use_explicit_gradients) {
+        disable(f_cvc_explicit_gradient);
+    }
+}
+
+void colvar::CVBasedPath::computeReferenceDistance(std::vector<cvm::real>& result) {
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+        cv[i_cv]->calc_value();
+    }
+    for (size_t i_frame = 0; i_frame < ref_cv.size(); ++i_frame) {
+        cvm::real rmsd_i = 0.0;
+        for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+            colvarvalue ref_cv_value(ref_cv[i_frame][i_cv]);
+            colvarvalue current_cv_value(cv[i_cv]->value());
+            // polynomial combination allowed
+            if (current_cv_value.type() == colvarvalue::type_scalar) {
+                // wrapping is already in dist2
+                rmsd_i += cv[i_cv]->dist2(cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)), ref_cv_value.real_value);
+            } else {
+                rmsd_i += cv[i_cv]->dist2(cv[i_cv]->sup_coeff * current_cv_value, ref_cv_value);
+            }
+        }
+        rmsd_i /= cvm::real(cv.size());
+        rmsd_i = cvm::sqrt(rmsd_i);
+        result[i_frame] = rmsd_i;
+    }
+}
+
+cvm::real colvar::CVBasedPath::getPolynomialFactorOfCVGradient(size_t i_cv) const {
+    cvm::real factor_polynomial = 1.0;
+    if (cv[i_cv]->value().type() == colvarvalue::type_scalar) {
+        factor_polynomial = cv[i_cv]->sup_coeff * cv[i_cv]->sup_np * cvm::pow(cv[i_cv]->value().real_value, cv[i_cv]->sup_np - 1);
+    } else {
+        factor_polynomial = cv[i_cv]->sup_coeff;
+    }
+    return factor_polynomial;
+}
+
+colvar::CVBasedPath::~CVBasedPath() {
+    for (auto it = cv.begin(); it != cv.end(); ++it) {
+        delete (*it);
+    }
+}
+
+colvar::gspathCV::gspathCV(std::string const &conf): CVBasedPath(conf) {
+    function_type = "gspathCV";
+    cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n"));
+    // Initialize variables for future calculation
+    get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true);
+    if (use_second_closest_frame == true) {
+        cvm::log(std::string("Geometric path s(σ) will use the second closest frame to compute s_(m-1)\n"));
+    } else {
+        cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m-1)\n"));
+    }
+    get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false);
+    if (use_third_closest_frame == true) {
+        cvm::log(std::string("Geometric path s(σ) will use the third closest frame to compute s_(m+1)\n"));
+    } else {
+        cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m+1)\n"));
+    }
+    GeometricPathCV::GeometricPathBase<colvarvalue, cvm::real, GeometricPathCV::path_sz::S>::initialize(cv.size(), ref_cv[0], total_reference_frames, use_second_closest_frame, use_third_closest_frame);
+    x.type(colvarvalue::type_scalar);
+    use_explicit_gradients = true;
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+        if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) {
+            use_explicit_gradients = false;
+        }
+    }
+    if (!use_explicit_gradients) {
+        cvm::log("Geometric path s(σ) will use implicit gradients.\n");
+        disable(f_cvc_explicit_gradient);
+    }
+}
+
+colvar::gspathCV::~gspathCV() {}
+
+void colvar::gspathCV::updateReferenceDistances() {
+    computeReferenceDistance(frame_distances);
+}
+
+void colvar::gspathCV::prepareVectors() {
+    // Compute v1, v2 and v3
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+        // values of sub-cvc are computed in update_distances
+        // cv[i_cv]->calc_value();
+        colvarvalue f1_ref_cv_i_value(ref_cv[min_frame_index_1][i_cv]);
+        colvarvalue f2_ref_cv_i_value(ref_cv[min_frame_index_2][i_cv]);
+        colvarvalue current_cv_value(cv[i_cv]->value());
+        // polynomial combination allowed
+        if (current_cv_value.type() == colvarvalue::type_scalar) {
+            v1[i_cv] = f1_ref_cv_i_value.real_value - cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np));
+            v2[i_cv] = cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)) - f2_ref_cv_i_value.real_value;
+        } else {
+            v1[i_cv] = f1_ref_cv_i_value - cv[i_cv]->sup_coeff * current_cv_value;
+            v2[i_cv] = cv[i_cv]->sup_coeff * current_cv_value - f2_ref_cv_i_value;
+        }
+        cv[i_cv]->wrap(v1[i_cv]);
+        cv[i_cv]->wrap(v2[i_cv]);
+    }
+    if (min_frame_index_3 < 0 || min_frame_index_3 > M) {
+        for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+            v3[i_cv] = ref_cv[min_frame_index_1][i_cv] - ref_cv[min_frame_index_2][i_cv];
+            cv[i_cv]->wrap(v3[i_cv]);
+        }
+    } else {
+        for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+            v3[i_cv] = ref_cv[min_frame_index_3][i_cv] - ref_cv[min_frame_index_1][i_cv];
+            cv[i_cv]->wrap(v3[i_cv]);
+        }
+    }
+}
+
+void colvar::gspathCV::calc_value() {
+    computeValue();
+    x = s;
+}
+
+void colvar::gspathCV::calc_gradients() {
+    computeDerivatives();
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+        // No matter whether the i-th cv uses implicit gradient, compute it first.
+        cv[i_cv]->calc_gradients();
+        // If the gradient is not implicit, then add the gradients to its atom groups
+        if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) &&
+            !cv[i_cv]->is_enabled(f_cvc_scalable) &&
+            !cv[i_cv]->is_enabled(f_cvc_scalable_com)) {
+            // Temporary variables storing gradients
+            colvarvalue tmp_cv_grad_v1(cv[i_cv]->value());
+            colvarvalue tmp_cv_grad_v2(cv[i_cv]->value());
+            // Compute factors for polynomial combinations
+            cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv);
+            // Loop over all elements of the corresponding colvar value
+            for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) {
+                // ds/dz, z = vector of CVs
+                tmp_cv_grad_v1[j_elem] = -1.0 * sign * 0.5 * dfdv1[i_cv][j_elem] / M;
+                tmp_cv_grad_v2[j_elem] = sign * 0.5 * dfdv2[i_cv][j_elem] / M;
+                // Apply the gradients to the atom groups in i-th cv
+                // Loop over all atom groups
+                for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) {
+                    // Loop over all atoms in the k-th atom group
+                    for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) {
+                        // Chain rule
+                        (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = factor_polynomial * ((*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v1[j_elem] + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v2[j_elem]);
+                    }
+                }
+            }
+        }
+    }
+}
+
+void colvar::gspathCV::apply_force(colvarvalue const &force) {
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+        // If this CV us explicit gradients, then atomic gradients is already calculated
+        // We can apply the force to atom groups directly
+        if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) &&
+            !cv[i_cv]->is_enabled(f_cvc_scalable) &&
+            !cv[i_cv]->is_enabled(f_cvc_scalable_com)
+        ) {
+            for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) {
+                (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value);
+            }
+        } else {
+            // Temporary variables storing gradients
+            colvarvalue tmp_cv_grad_v1(cv[i_cv]->value());
+            colvarvalue tmp_cv_grad_v2(cv[i_cv]->value());
+            // Compute factors for polynomial combinations
+            cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv);
+            for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) {
+                // ds/dz, z = vector of CVs
+                tmp_cv_grad_v1[j_elem] = -1.0 * sign * 0.5 * dfdv1[i_cv][j_elem] / M;
+                tmp_cv_grad_v2[j_elem] = sign * 0.5 * dfdv2[i_cv][j_elem] / M;
+            }
+            colvarvalue cv_force = force.real_value * factor_polynomial * (tmp_cv_grad_v1 + tmp_cv_grad_v2);
+            cv[i_cv]->apply_force(cv_force);
+        }
+    }
+}
+
+colvar::gzpathCV::gzpathCV(std::string const &conf): CVBasedPath(conf) {
+    function_type = "gzpathCV";
+    cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n"));
+    // Initialize variables for future calculation
+    M = cvm::real(total_reference_frames - 1);
+    m = 1.0;
+    get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true);
+    if (use_second_closest_frame == true) {
+        cvm::log(std::string("Geometric path z(σ) will use the second closest frame to compute s_(m-1)\n"));
+    } else {
+        cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m-1)\n"));
+    }
+    get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false);
+    if (use_third_closest_frame == true) {
+        cvm::log(std::string("Geometric path z(σ) will use the third closest frame to compute s_(m+1)\n"));
+    } else {
+        cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m+1)\n"));
+    }
+    bool b_use_z_square = false;
+    get_keyval(conf, "useZsquare", b_use_z_square, false);
+    if (b_use_z_square == true) {
+        cvm::log(std::string("Geometric path z(σ) will use the square of distance from current frame to path compute z\n"));
+    }
+    GeometricPathCV::GeometricPathBase<colvarvalue, cvm::real, GeometricPathCV::path_sz::Z>::initialize(cv.size(), ref_cv[0], total_reference_frames, use_second_closest_frame, use_third_closest_frame, b_use_z_square);
+    x.type(colvarvalue::type_scalar);
+    use_explicit_gradients = true;
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+        if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) {
+            use_explicit_gradients = false;
+        }
+    }
+    if (!use_explicit_gradients) {
+        cvm::log("Geometric path z(σ) will use implicit gradients.\n");
+        disable(f_cvc_explicit_gradient);
+    }
+}
+
+colvar::gzpathCV::~gzpathCV() {
+}
+
+void colvar::gzpathCV::updateReferenceDistances() {
+    computeReferenceDistance(frame_distances);
+}
+
+void colvar::gzpathCV::prepareVectors() {
+    // Compute v1, v2 and v3
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+        // values of sub-cvc are computed in update_distances
+        // cv[i_cv]->calc_value();
+        colvarvalue f1_ref_cv_i_value(ref_cv[min_frame_index_1][i_cv]);
+        colvarvalue f2_ref_cv_i_value(ref_cv[min_frame_index_2][i_cv]);
+        colvarvalue current_cv_value(cv[i_cv]->value());
+        // polynomial combination allowed
+        if (current_cv_value.type() == colvarvalue::type_scalar) {
+            v1[i_cv] = f1_ref_cv_i_value.real_value - cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np));
+            v2[i_cv] = cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)) - f2_ref_cv_i_value.real_value;
+        } else {
+            v1[i_cv] = f1_ref_cv_i_value - cv[i_cv]->sup_coeff * current_cv_value;
+            v2[i_cv] = cv[i_cv]->sup_coeff * current_cv_value - f2_ref_cv_i_value;
+        }
+        v4[i_cv] = f1_ref_cv_i_value - f2_ref_cv_i_value;
+        cv[i_cv]->wrap(v1[i_cv]);
+        cv[i_cv]->wrap(v2[i_cv]);
+        cv[i_cv]->wrap(v4[i_cv]);
+    }
+    if (min_frame_index_3 < 0 || min_frame_index_3 > M) {
+        for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+            v3[i_cv] = ref_cv[min_frame_index_1][i_cv] - ref_cv[min_frame_index_2][i_cv];
+            cv[i_cv]->wrap(v3[i_cv]);
+        }
+    } else {
+        for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+            v3[i_cv] = ref_cv[min_frame_index_3][i_cv] - ref_cv[min_frame_index_1][i_cv];
+            cv[i_cv]->wrap(v3[i_cv]);
+        }
+    }
+}
+
+void colvar::gzpathCV::calc_value() {
+    computeValue();
+    x = z;
+}
+
+void colvar::gzpathCV::calc_gradients() {
+    computeDerivatives();
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+        // No matter whether the i-th cv uses implicit gradient, compute it first.
+        cv[i_cv]->calc_gradients();
+        // If the gradient is not implicit, then add the gradients to its atom groups
+        if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) &&
+            !cv[i_cv]->is_enabled(f_cvc_scalable) &&
+            !cv[i_cv]->is_enabled(f_cvc_scalable_com)) {
+            // Temporary variables storing gradients
+            colvarvalue tmp_cv_grad_v1 = -1.0 * dzdv1[i_cv];
+            colvarvalue tmp_cv_grad_v2 =  1.0 * dzdv2[i_cv];
+            // Compute factors for polynomial combinations
+            cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv);
+            for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) {
+                // Apply the gradients to the atom groups in i-th cv
+                // Loop over all atom groups
+                for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) {
+                    // Loop over all atoms in the k-th atom group
+                    for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) {
+                        // Chain rule
+                        (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = factor_polynomial * ((*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v1[j_elem] + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v2[j_elem]);
+                    }
+                }
+            }
+        }
+    }
+}
+
+void colvar::gzpathCV::apply_force(colvarvalue const &force) {
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+        // If this CV us explicit gradients, then atomic gradients is already calculated
+        // We can apply the force to atom groups directly
+        if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) &&
+            !cv[i_cv]->is_enabled(f_cvc_scalable) &&
+            !cv[i_cv]->is_enabled(f_cvc_scalable_com)) {
+            for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) {
+                (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value);
+            }
+        }
+        else {
+            colvarvalue tmp_cv_grad_v1 = -1.0 * dzdv1[i_cv];
+            colvarvalue tmp_cv_grad_v2 =  1.0 * dzdv2[i_cv];
+            // Temporary variables storing gradients
+            // Compute factors for polynomial combinations
+            cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv);
+            colvarvalue cv_force = force.real_value * factor_polynomial * (tmp_cv_grad_v1 + tmp_cv_grad_v2);
+            cv[i_cv]->apply_force(cv_force);
+        }
+    }
+}
+
+void GeometricPathCV::init_string_cv_map(std::map<std::string, std::function<colvar::cvc* (const std::string& subcv_conf)>>& string_cv_map) {
+    string_cv_map["distance"]              = [](const std::string& conf){return new colvar::distance(conf);};
+    string_cv_map["dihedral"]              = [](const std::string& conf){return new colvar::dihedral(conf);};
+    string_cv_map["angle"]                 = [](const std::string& conf){return new colvar::angle(conf);};
+    string_cv_map["rmsd"]                  = [](const std::string& conf){return new colvar::rmsd(conf);};
+    string_cv_map["gyration"]              = [](const std::string& conf){return new colvar::gyration(conf);};
+    string_cv_map["inertia"]               = [](const std::string& conf){return new colvar::inertia(conf);};
+    string_cv_map["inertiaZ"]              = [](const std::string& conf){return new colvar::inertia_z(conf);};
+    string_cv_map["tilt"]                  = [](const std::string& conf){return new colvar::tilt(conf);};
+    string_cv_map["distanceZ"]             = [](const std::string& conf){return new colvar::distance_z(conf);};
+    string_cv_map["distanceXY"]            = [](const std::string& conf){return new colvar::distance_xy(conf);};
+    string_cv_map["polarTheta"]            = [](const std::string& conf){return new colvar::polar_theta(conf);};
+    string_cv_map["polarPhi"]              = [](const std::string& conf){return new colvar::polar_phi(conf);};
+    string_cv_map["distanceVec"]           = [](const std::string& conf){return new colvar::distance_vec(conf);};
+    string_cv_map["orientationAngle"]      = [](const std::string& conf){return new colvar::orientation_angle(conf);};
+    string_cv_map["distancePairs"]         = [](const std::string& conf){return new colvar::distance_pairs(conf);};
+    string_cv_map["dipoleMagnitude"]       = [](const std::string& conf){return new colvar::dipole_magnitude(conf);};
+    string_cv_map["coordNum"]              = [](const std::string& conf){return new colvar::coordnum(conf);};
+    string_cv_map["selfCoordNum"]          = [](const std::string& conf){return new colvar::selfcoordnum(conf);};
+    string_cv_map["dipoleAngle"]           = [](const std::string& conf){return new colvar::dipole_angle(conf);};
+    string_cv_map["orientation"]           = [](const std::string& conf){return new colvar::orientation(conf);};
+    string_cv_map["orientationProj"]       = [](const std::string& conf){return new colvar::orientation_proj(conf);};
+    string_cv_map["eigenvector"]           = [](const std::string& conf){return new colvar::eigenvector(conf);};
+    string_cv_map["cartesian"]             = [](const std::string& conf){return new colvar::cartesian(conf);};
+    string_cv_map["alpha"]                 = [](const std::string& conf){return new colvar::alpha_angles(conf);};
+    string_cv_map["dihedralPC"]            = [](const std::string& conf){return new colvar::dihedPC(conf);};
+    string_cv_map["linearCombination"]     = [](const std::string& conf){return new colvar::linearCombination(conf);};
+}
+
+#endif
diff --git a/lib/colvars/colvarcomp_protein.cpp b/lib/colvars/colvarcomp_protein.cpp
index b9f9c60cdb..aa61cdf1dc 100644
--- a/lib/colvars/colvarcomp_protein.cpp
+++ b/lib/colvars/colvarcomp_protein.cpp
@@ -7,6 +7,8 @@
 // If you wish to distribute your changes, please submit them to the
 // Colvars repository at GitHub.
 
+#include <algorithm>
+
 #include "colvarmodule.h"
 #include "colvarvalue.h"
 #include "colvarparse.h"
diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp
index dc1a709edb..bc5ac3c57c 100644
--- a/lib/colvars/colvargrid.cpp
+++ b/lib/colvars/colvargrid.cpp
@@ -109,7 +109,9 @@ cvm::real colvar_grid_scalar::entropy() const
 {
   cvm::real sum = 0.0;
   for (size_t i = 0; i < nt; i++) {
-    sum += -1.0 * data[i] * cvm::logn(data[i]);
+    if (data[i] >0) {
+      sum += -1.0 * data[i] * cvm::logn(data[i]);
+    }
   }
   cvm::real bin_volume = 1.0;
   for (size_t id = 0; id < widths.size(); id++) {
diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h
index 2ba0566e49..7792b7d0df 100644
--- a/lib/colvars/colvargrid.h
+++ b/lib/colvars/colvargrid.h
@@ -557,11 +557,11 @@ public:
       data[i] *= a;
   }
 
-  /// \brief Assign all zero elements a scalar constant (fast loop)
-  inline void remove_zeros(cvm::real const &a)
+  /// \brief Assign values that are smaller than scalar constant the latter value (fast loop)
+  inline void remove_small_values(cvm::real const &a)
   {
     for (size_t i = 0; i < nt; i++)
-      if(data[i]==0) data[i] = a;
+      if(data[i]<a) data[i] = a;
   }
 
 
diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp
index 10dce911ee..8041153494 100644
--- a/lib/colvars/colvarparse.cpp
+++ b/lib/colvars/colvarparse.cpp
@@ -7,7 +7,6 @@
 // If you wish to distribute your changes, please submit them to the
 // Colvars repository at GitHub.
 
-
 #include <sstream>
 #include <iostream>
 #include <algorithm>
@@ -58,6 +57,28 @@ bool colvarparse::get_key_string_value(std::string const &conf,
   return b_found_any;
 }
 
+bool colvarparse::get_key_string_multi_value(std::string const &conf,
+                                             char const *key, std::vector<std::string>& data)
+{
+  bool b_found = false, b_found_any = false;
+  size_t save_pos = 0, found_count = 0;
+
+  data.clear();
+
+  do {
+    std::string data_this = "";
+    b_found = key_lookup(conf, key, &data_this, &save_pos);
+    if (b_found) {
+      if (!b_found_any)
+        b_found_any = true;
+      found_count++;
+      data.push_back(data_this);
+    }
+  } while (b_found);
+
+  return b_found_any;
+}
+
 
 template<typename TYPE>
 void colvarparse::mark_key_set_user(std::string const &key_str,
@@ -843,3 +864,18 @@ int colvarparse::check_braces(std::string const &conf,
   }
   return (brace_count != 0) ? INPUT_ERROR : COLVARS_OK;
 }
+
+void colvarparse::split_string(const std::string& data, const std::string& delim, std::vector<std::string>& dest) {
+    size_t index = 0, new_index = 0;
+    std::string tmpstr;
+    while (index != data.length()) {
+        new_index = data.find(delim, index);
+        if (new_index != std::string::npos) tmpstr = data.substr(index, new_index - index);
+        else tmpstr = data.substr(index, data.length());
+        if (!tmpstr.empty()) {
+            dest.push_back(tmpstr);
+        }
+        if (new_index == std::string::npos) break;
+        index = new_index + 1;
+    }
+}
diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h
index 8501ee8c14..f4ead26601 100644
--- a/lib/colvars/colvarparse.h
+++ b/lib/colvars/colvarparse.h
@@ -212,6 +212,10 @@ protected:
   bool get_key_string_value(std::string const &conf,
                             char const *key, std::string &data);
 
+  /// Get multiple strings from repeated instances of a same keyword
+  bool get_key_string_multi_value(std::string const &conf,
+                                  char const *key, std::vector<std::string>& data);
+
   /// Template for single-value keyword parsers
   template<typename TYPE>
   bool _get_keyval_scalar_(std::string const &conf,
@@ -322,6 +326,12 @@ public:
   /// from this position
   static int check_braces(std::string const &conf, size_t const start_pos);
 
+  /// \brief Split a string with a specified delimiter into a vector
+  /// \param data The string to be splitted
+  /// \param delim A delimiter
+  /// \param dest A destination vector to store the splitted results
+  static void split_string(const std::string& data, const std::string& delim, std::vector<std::string>& dest);
+
 protected:
 
   /// \brief List of legal keywords for this object: this is updated
diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp
index 5f8e82d30a..f077984556 100644
--- a/lib/colvars/colvarproxy.cpp
+++ b/lib/colvars/colvarproxy.cpp
@@ -7,8 +7,14 @@
 // If you wish to distribute your changes, please submit them to the
 // Colvars repository at GitHub.
 
+#if !defined(WIN32) || defined(__CYGWIN__)
+#include <unistd.h>
+#endif
+#include <cerrno>
+
 #include <sstream>
 #include <cstring>
+#include <cstdio>
 
 #if defined(_OPENMP)
 #include <omp.h>
@@ -704,6 +710,27 @@ std::ostream * colvarproxy_io::output_stream(std::string const &output_name,
   if (cvm::debug()) {
     cvm::log("Using colvarproxy::output_stream()\n");
   }
+
+  std::ostream *os = get_output_stream(output_name);
+  if (os != NULL) return os;
+
+  if (!(mode & (std::ios_base::app | std::ios_base::ate))) {
+    backup_file(output_name);
+  }
+  std::ofstream *osf = new std::ofstream(output_name.c_str(), mode);
+  if (!osf->is_open()) {
+    cvm::error("Error: cannot write to file/channel \""+output_name+"\".\n",
+               FILE_ERROR);
+    return NULL;
+  }
+  output_stream_names.push_back(output_name);
+  output_files.push_back(osf);
+  return osf;
+}
+
+
+std::ostream *colvarproxy_io::get_output_stream(std::string const &output_name)
+{
   std::list<std::ostream *>::iterator osi  = output_files.begin();
   std::list<std::string>::iterator    osni = output_stream_names.begin();
   for ( ; osi != output_files.end(); osi++, osni++) {
@@ -711,21 +738,11 @@ std::ostream * colvarproxy_io::output_stream(std::string const &output_name,
       return *osi;
     }
   }
-  if (!(mode & (std::ios_base::app | std::ios_base::ate))) {
-    backup_file(output_name);
-  }
-  std::ofstream *os = new std::ofstream(output_name.c_str(), mode);
-  if (!os->is_open()) {
-    cvm::error("Error: cannot write to file/channel \""+output_name+"\".\n",
-               FILE_ERROR);
-    return NULL;
-  }
-  output_stream_names.push_back(output_name);
-  output_files.push_back(os);
-  return os;
+  return NULL;
 }
 
 
+
 int colvarproxy_io::flush_output_stream(std::ostream *os)
 {
   std::list<std::ostream *>::iterator osi  = output_files.begin();
@@ -761,10 +778,45 @@ int colvarproxy_io::close_output_stream(std::string const &output_name)
 
 int colvarproxy_io::backup_file(char const *filename)
 {
+  // TODO implement this using rename_file()
   return COLVARS_NOT_IMPLEMENTED;
 }
 
 
+int colvarproxy_io::remove_file(char const *filename)
+{
+  if (std::remove(filename)) {
+    if (errno != ENOENT) {
+      return cvm::error("Error: in removing file \""+std::string(filename)+
+                        "\".\n.",
+                        FILE_ERROR);
+    }
+  }
+  return COLVARS_OK;
+}
+
+
+int colvarproxy_io::rename_file(char const *filename, char const *newfilename)
+{
+  int error_code = COLVARS_OK;
+#if defined(WIN32) && !defined(__CYGWIN__)
+  // On straight Windows, must remove the destination before renaming it
+  error_code |= remove_file(newfilename);
+#endif
+  int rename_exit_code = 0;
+  while ((rename_exit_code = std::rename(filename, newfilename)) != 0) {
+    if (errno == EINTR) continue;
+    // Call log() instead of error to allow the next try
+    cvm::log("Error: in renaming file \""+std::string(filename)+"\" to \""+
+             std::string(newfilename)+"\".\n.");
+    error_code |= FILE_ERROR;
+    if (errno == EXDEV) continue;
+    break;
+  }
+  return rename_exit_code ? error_code : COLVARS_OK;
+}
+
+
 
 colvarproxy::colvarproxy()
 {
@@ -826,4 +878,3 @@ int colvarproxy::get_version_from_string(char const *version_string)
   is >> newint;
   return newint;
 }
-
diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h
index 3bbdfe522e..21944106f1 100644
--- a/lib/colvars/colvarproxy.h
+++ b/lib/colvars/colvarproxy.h
@@ -571,7 +571,10 @@ public:
   /// if this is not open already, then open it
   virtual std::ostream *output_stream(std::string const &output_name,
                                       std::ios_base::openmode mode =
-                                        std::ios_base::out);
+                                      std::ios_base::out);
+
+  /// Returns a reference to output_name if it exists, NULL otherwise
+  virtual std::ostream *get_output_stream(std::string const &output_name);
 
   /// \brief Flushes the given output channel
   virtual int flush_output_stream(std::ostream *os);
@@ -588,6 +591,25 @@ public:
     return backup_file(filename.c_str());
   }
 
+  /// Remove the given file
+  int remove_file(char const *filename);
+
+  /// Remove the given file
+  inline int remove_file(std::string const &filename)
+  {
+    return remove_file(filename.c_str());
+  }
+
+  /// Rename the given file
+  int rename_file(char const *filename, char const *newfilename);
+
+  /// Rename the given file
+  inline int rename_file(std::string const &filename,
+                         std::string const &newfilename)
+  {
+    return rename_file(filename.c_str(), newfilename.c_str());
+  }
+
   /// \brief Prefix of the input state file
   inline std::string & input_prefix()
   {
diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h
index 2521fdf872..0f1ee9a0a0 100644
--- a/lib/colvars/colvars_version.h
+++ b/lib/colvars/colvars_version.h
@@ -1,5 +1,5 @@
 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2019-04-26"
+#define COLVARS_VERSION "2019-08-01"
 // This file is part of the Collective Variables module (Colvars).
 // The original version of Colvars and its updates are located at:
 // https://github.com/colvars/colvars
diff --git a/src/USER-COLVARS/colvarproxy_lammps_version.h b/src/USER-COLVARS/colvarproxy_lammps_version.h
index 0a4f9fdf4f..d976f40510 100644
--- a/src/USER-COLVARS/colvarproxy_lammps_version.h
+++ b/src/USER-COLVARS/colvarproxy_lammps_version.h
@@ -1,5 +1,5 @@
 #ifndef COLVARPROXY_VERSION
-#define COLVARPROXY_VERSION "2019-04-09"
+#define COLVARPROXY_VERSION "2019-08-01"
 // This file is part of the Collective Variables module (Colvars).
 // The original version of Colvars and its updates are located at:
 // https://github.com/colvars/colvars

From f9e34825f0f07ac60c97a593b363ee518e83ad56 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 16:42:52 -0400
Subject: [PATCH 640/760] workaround for xcode oddity with compiling voro++

---
 cmake/Modules/Packages/VORONOI.cmake | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake
index 5ce974a7ae..89fa70bf98 100644
--- a/cmake/Modules/Packages/VORONOI.cmake
+++ b/cmake/Modules/Packages/VORONOI.cmake
@@ -18,8 +18,12 @@ if(PKG_VORONOI)
     else()
       set(VORO_BUILD_CFLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
     endif()
-    string(APPEND VORO_BUILD_CFLAGS ${CMAKE_CXX_FLAGS})
-    set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS})
+    if(APPLE)
+      get_filename_component(VORO_CXX ${CMAKE_CXX_COMPILER} NAME_WE)
+      set(VORO_BUILD_OPTIONS CXX=${VORO_CXX} CFLAGS=${VORO_BUILD_CFLAGS})
+    else()
+      set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS})
+    endif()
 
     ExternalProject_Add(voro_build
       URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz

From 5b4b418289c86fbed8a4fc93b72633e1cce304b9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 18:24:14 -0400
Subject: [PATCH 641/760] use check_language() instead of enable_language() to
 get fortran compiler name

---
 cmake/Modules/Packages/KIM.cmake | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
index d9d028f6dc..31586bfbe0 100644
--- a/cmake/Modules/Packages/KIM.cmake
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -20,9 +20,13 @@ if(PKG_KIM)
       message(FATAL_ERROR "Cannot build downloaded KIM-API library with Ninja build tool")
     endif()
     message(STATUS "KIM-API download requested - we will build our own")
-    enable_language(C)
-    enable_language(Fortran)
+    include(CheckLanguage)
     include(ExternalProject)
+    enable_language(C)
+    check_language(Fortran)
+    if(NOT CMAKE_Fortran_COMPILER)
+      message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler")
+    endif()
     ExternalProject_Add(kim_build
       URL https://s3.openkim.org/kim-api/kim-api-2.1.2.txz
       URL_MD5 6ac52e14ef52967fc7858220b208cba5

From f61cd68ca47aff365b76248d95e816b8b3aac687 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Aug 2019 20:43:33 -0400
Subject: [PATCH 642/760] add missing parenthesis

---
 src/KOKKOS/kokkos.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 6fd8f46e43..32550e8285 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -239,7 +239,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 #if defined(MPICH) && defined(MVAPICH2_VERSION)
       char* str;
       cuda_aware_flag = 0;
-      if (str = getenv("MV2_ENABLE_CUDA")
+      if ((str = getenv("MV2_ENABLE_CUDA")))
         if ((strcmp(str,"1") == 0))
           cuda_aware_flag = 1;
 

From 5076f1a36c2d2ccbff93e621fa0460ebe6ca947c Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 2 Aug 2019 10:55:18 +0200
Subject: [PATCH 643/760] small clean-up of fix.txt

---
 doc/src/fix.txt | 77 +++++++++++++++++++++++--------------------------
 1 file changed, 36 insertions(+), 41 deletions(-)

diff --git a/doc/src/fix.txt b/doc/src/fix.txt
index 294802c4fa..c64d61d949 100644
--- a/doc/src/fix.txt
+++ b/doc/src/fix.txt
@@ -169,7 +169,7 @@ accelerated styles exist.
 "addforce"_fix_addforce.html - add a force to each atom
 "addtorque"_fix_addtorque.html -
 "append/atoms"_fix_append_atoms.html - append atoms to a running simulation
-"atc"_fix_atc.html -
+"atc"_fix_atc.html - initiates a coupled MD/FE simulation
 "atom/swap"_fix_atom_swap.html - Monte Carlo atom type swapping
 "ave/atom"_fix_ave_atom.html - compute per-atom time-averaged quantities
 "ave/chunk"_fix_ave_chunk.html - compute per-chunk time-averaged quantities
@@ -187,12 +187,12 @@ accelerated styles exist.
 "bond/swap"_fix_bond_swap.html - Monte Carlo bond swapping
 "box/relax"_fix_box_relax.html - relax box size during energy minimization
 "client/md"_fix_client_md.html -
-"cmap"_fix_cmap.html -
-"colvars"_fix_colvars.html -
-"controller"_fix_controller.html -
+"cmap"_fix_cmap.html - enables CMAP cross-terms of the CHARMM force field
+"colvars"_fix_colvars.html - interface to the collective variables “Colvars” library
+"controller"_fix_controller.html - 
 "deform"_fix_deform.html - change the simulation box size/shape
 "deposit"_fix_deposit.html - add new atoms above a surface
-"dpd/energy"_fix_dpd_energy.html -
+"dpd/energy"_fix_dpd_energy.html - constant energy dissipative particle dynamics
 "drag"_fix_drag.html - drag atoms towards a defined coordinate
 "drude"_fix_drude.html -
 "drude/transform/direct"_fix_drude_transform.html -
@@ -208,27 +208,26 @@ accelerated styles exist.
 "eos/table/rx"_fix_eos_table_rx.html -
 "evaporate"_fix_evaporate.html - remove atoms from simulation periodically
 "external"_fix_external.html - callback to an external driver program
-"ffl"_fix_ffl.html -
+"ffl"_fix_ffl.html - apply a Fast-Forward Langevin equation thermostat
 "filter/corotate"_fix_filter_corotate.html -
 "flow/gauss"_fix_flow_gauss.html -
 "freeze"_fix_freeze.html - freeze atoms in a granular simulation
 "gcmc"_fix_gcmc.html - grand canonical insertions/deletions
-"gld"_fix_gcmc.html - generalized Langevin dynamics integrator
-"gld"_fix_gld.html -
-"gle"_fix_gle.html -
+"gld"_fix_gld.html - generalized Langevin dynamics integrator
+"gle"_fix_gle.html - generalized Langevin equation thermostat
 "gravity"_fix_gravity.html - add gravity to atoms in a granular simulation
-"grem"_fix_grem.html -
+"grem"_fix_grem.html - implements the generalized replica exchange method
 "halt"_fix_halt.html - terminate a dynamics run or minimization
 "heat"_fix_heat.html - add/subtract momentum-conserving heat
 "hyper/global"_fix_hyper_global.html - global hyperdynamics
 "hyper/local"_fix_hyper_local.html - local hyperdynamics
-"imd"_fix_imd.html -
+"imd"_fix_imd.html - implements the “Interactive MD” (IMD) protocol 
 "indent"_fix_indent.html - impose force due to an indenter
 "ipi"_fix_ipi.html -
 "langevin"_fix_langevin.html - Langevin temperature control
-"langevin/drude"_fix_langevin_drude.html -
-"langevin/eff"_fix_langevin_eff.html -
-"langevin/spin"_fix_langevin_spin.html -
+"langevin/drude"_fix_langevin_drude.html - Langevin temperature control of Drude oscillators
+"langevin/eff"_fix_langevin_eff.html - Langevin temperature control for the electron force field model
+"langevin/spin"_fix_langevin_spin.html - Langevin temperature control for a spin or spin-lattice system
 "latte"_fix_latte.html - wrapper on LATTE density-functional tight-binding code
 "lb/fluid"_fix_lb_fluid.html -
 "lb/momentum"_fix_lb_momentum.html -
@@ -238,62 +237,58 @@ accelerated styles exist.
 "lineforce"_fix_lineforce.html - constrain atoms to move in a line
 "manifoldforce"_fix_manifoldforce.html -
 "meso"_fix_meso.html -
-"meso"_fix_meso_move.html - move mesoscopic SPH/SDPD particles in a prescribed fashion
-"meso/move"_fix_meso_move.html -
+"meso/move"_fix_meso_move.html - move mesoscopic SPH/SDPD particles in a prescribed fashion
 "meso/stationary"_fix_meso_stationary.html -
 "momentum"_fix_momentum.html - zero the linear and/or angular momentum of a group of atoms
 "move"_fix_move.html - move atoms in a prescribed fashion
 "mscg"_fix_mscg.html -
 "msst"_fix_msst.html - multi-scale shock technique (MSST) integration
-"mvv/dpd"_fix_mvv_dpd.html -
-"mvv/edpd"_fix_mvv_dpd.html -
-"mvv/tdpd"_fix_mvv_dpd.html -
+"mvv/dpd"_fix_mvv_dpd.html - DPD using the modified velocity-Verlet integration algorithm
+"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algrithm
+"mvv/tdpd"_fix_mvv_dpd.html - constant temperature DPD using the modified velocity-Verlet algorithm
 "neb"_fix_neb.html - nudged elastic band (NEB) spring forces
 "nph"_fix_nh.html - constant NPH time integration via Nose/Hoover
 "nph/asphere"_fix_nph_asphere.html - NPH for aspherical particles
-"nph/body"_fix_nph_body.html -
-"nph/body"_fix_nve_body.html - NPH for body particles
-"nph/eff"_fix_nh_eff.html -
+"nph/body"_fix_nph_body.html - NPH for body particles
+"nph/eff"_fix_nh_eff.html - NPH for  nuclei and electrons in the electron force field model
 "nph/sphere"_fix_nph_sphere.html - NPH for spherical particles
 "nphug"_fix_nphug.html - constant-stress Hugoniostat integration
 "npt"_fix_nh.html - constant NPT time integration via Nose/Hoover
 "npt/asphere"_fix_npt_asphere.html - NPT for aspherical particles
-"npt/body"_fix_npt_body.html -
-"npt/body"_fix_nve_body.html - NPT for body particles
-"npt/eff"_fix_nh_eff.html -
+"npt/body"_fix_npt_body.html - NPT for body particles
+"npt/eff"_fix_nh_eff.html - NPT for  nuclei and electrons in the electron force field model
 "npt/sphere"_fix_npt_sphere.html - NPT for spherical particles
 "npt/uef"_fix_nh_uef.html -
 "nve"_fix_nve.html - constant NVE time integration
 "nve/asphere"_fix_nve_asphere.html - NVE for aspherical particles
-"nve/asphere/noforce"_fix_nve_asphere_noforce.html - NVE for aspherical particles without forces"
-"nve/awpmd"_fix_nve_awpmd.html -
+"nve/asphere/noforce"_fix_nve_asphere_noforce.html - NVE for aspherical particles without forces
+"nve/awpmd"_fix_nve_awpmd.html - NVE for the Antisymmetrized Wave Packet Molecular Dynamics model
 "nve/body"_fix_nve_body.html - NVE for body particles
 "nve/dot"_fix_nve_dot.html -
 "nve/dotc/langevin"_fix_nve_dotc_langevin.html -
-"nve/eff"_fix_nve_eff.html -
+"nve/eff"_fix_nve_eff.html - NVE for  nuclei and electrons in the electron force field model
 "nve/limit"_fix_nve_limit.html - NVE with limited step length
 "nve/line"_fix_nve_line.html - NVE for line segments
 "nve/manifold/rattle"_fix_nve_manifold_rattle.html -
 "nve/noforce"_fix_nve_noforce.html - NVE without forces (v only)
 "nve/sphere"_fix_nve_sphere.html - NVE for spherical particles
-"nve/spin"_fix_nve_spin.html -
+"nve/spin"_fix_nve_spin.html - NVE for a spin or spin-lattice system
 "nve/tri"_fix_nve_tri.html - NVE for triangles
-"nvk"_fix_nvk.html -
-"nvt"_fix_nh.html - constant NVT time integration via Nose/Hoover
+"nvk"_fix_nvk.html - constant kinetic energy time integration
+"nvt"_fix_nh.html - NVT time integration via Nose/Hoover
 "nvt/asphere"_fix_nvt_asphere.html - NVT for aspherical particles
-"nvt/body"_fix_nve_body.html - NVT for body particles
-"nvt/body"_fix_nvt_body.html -
-"nvt/eff"_fix_nh_eff.html -
+"nvt/body"_fix_nvt_body.html - NVT for body particles
+"nvt/eff"_fix_nh_eff.html - NVE for  nuclei and electrons in the electron force field model
 "nvt/manifold/rattle"_fix_nvt_manifold_rattle.html -
 "nvt/sllod"_fix_nvt_sllod.html - NVT for NEMD with SLLOD equations
-"nvt/sllod/eff"_fix_nvt_sllod_eff.html -
+"nvt/sllod/eff"_fix_nvt_sllod_eff.html - NVT for NEMD with SLLOD equations for the electron force field model
 "nvt/sphere"_fix_nvt_sphere.html - NVT for spherical particles
 "nvt/uef"_fix_nh_uef.html -
 "oneway"_fix_oneway.html - constrain particles on move in one direction
 "orient/bcc"_fix_orient.html - add grain boundary migration force for BCC
 "orient/fcc"_fix_orient.html - add grain boundary migration force for FCC
 "phonon"_fix_phonon.html -
-"pimd"_fix_pimd.html -
+"pimd"_fix_pimd.html - Feynman path integral molecular dynamics
 "planeforce"_fix_planeforce.html - constrain atoms to move in a plane
 "plumed"_fix_plumed.html - wrapper on PLUMED free energy library
 "poems"_fix_poems.html - constrain clusters of atoms to move as coupled rigid bodies
@@ -303,16 +298,16 @@ accelerated styles exist.
 "print"_fix_print.html - print text and variables during a simulation
 "property/atom"_fix_property_atom.html - add customized per-atom values
 "python/invoke"_fix_python_invoke.html -
-"python/move"_fix_python_move.html -
+"python/move"_fix_python_move.html -  call a Python function during a simulation run
 "qbmsst"_fix_qbmsst.html -
 "qeq/comb"_fix_qeq_comb.html - charge equilibration for COMB potential
 "qeq/dynamic"_fix_qeq.html - charge equilibration via dynamic method
 "qeq/fire"_fix_qeq.html - charge equilibration via FIRE minimizer
 "qeq/point"_fix_qeq.html - charge equilibration via point method
-"qeq/reax"_fix_qeq_reax.html -
+"qeq/reax"_fix_qeq_reax.html - charge equilibration for ReaxFF potential
 "qeq/shielded"_fix_qeq.html - charge equilibration via shielded method
 "qeq/slater"_fix_qeq.html - charge equilibration via Slater method
-"qmmm"_fix_qmmm.html -
+"qmmm"_fix_qmmm.html - functionality to enable a quantum mechanics/molecular mechanics coupling
 "qtb"_fix_qtb.html -
 "rattle"_fix_shake.html - RATTLE constraints on bonds and/or angles
 "reax/c/bonds"_fix_reaxc_bonds.html - write out ReaxFF bond information
@@ -335,7 +330,7 @@ accelerated styles exist.
 "saed/vtk"_fix_saed_vtk.html -
 "setforce"_fix_setforce.html - set the force on each atom
 "shake"_fix_shake.html - SHAKE constraints on bonds and/or angles
-"shardlow"_fix_shardlow.html -
+"shardlow"_fix_shardlow.html - integration of DPD equations of motion using the Shardlow splitting
 "smd"_fix_smd.html -
 "smd/adjust_dt"_fix_smd_adjust_dt.html -
 "smd/integrate_tlsph"_fix_smd_integrate_tlsph.html -
@@ -355,7 +350,7 @@ accelerated styles exist.
 "temp/csld"_fix_temp_csvr.html - canonical sampling thermostat with Langevin dynamics
 "temp/csvr"_fix_temp_csvr.html - canonical sampling thermostat with Hamiltonian dynamics
 "temp/rescale"_fix_temp_rescale.html - temperature control by velocity rescaling
-"temp/rescale/eff"_fix_temp_rescale_eff.html -
+"temp/rescale/eff"_fix_temp_rescale_eff.html - temperature control by velocity rescaling in the electron force field model
 "tfmc"_fix_tfmc.html - perform force-bias Monte Carlo with time-stamped method
 "thermal/conductivity"_fix_thermal_conductivity.html - Muller-Plathe kinetic energy exchange for thermal conductivity calculation
 "ti/spring"_fix_ti_spring.html -

From b5f19b93c24d27f90096c03e27877e57f53c5eab Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 2 Aug 2019 05:15:29 -0400
Subject: [PATCH 644/760] Step version string for next patch release

---
 doc/lammps.1       | 2 +-
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/lammps.1 b/doc/lammps.1
index 9a3d7e78c8..6539b85af9 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,4 +1,4 @@
-.TH LAMMPS "31 July 2019" "2019-07-31"
+.TH LAMMPS "2 August 2019" "2019-08-02"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index 927ee780e4..85828f1d90 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="31 Jul 2019 version">
+<META NAME="docnumber" CONTENT="2 Aug 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-31 Jul 2019 version :c,h2
+2 Aug 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index 9007966450..b74aa30172 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "31 Jul 2019"
+#define LAMMPS_VERSION "2 Aug 2019"

From 8fd28cd78d24bb2a3e7a126ad0614e03f1f42cfa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 2 Aug 2019 08:40:59 -0400
Subject: [PATCH 645/760] fix typo

---
 doc/src/fix_rhok.txt | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/fix_rhok.txt b/doc/src/fix_rhok.txt
index f013ebfae1..7f0a72d1b3 100644
--- a/doc/src/fix_rhok.txt
+++ b/doc/src/fix_rhok.txt
@@ -39,8 +39,8 @@ An example of using the interface pinning method is located in the
 
 [Restrictions:]
 
-This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the "Build
+This fix is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the "Build
 package"_Build_package.html doc page for more info.
 
 [Related commands:]

From 9ed43e55f090ffef11cd71ea45f88cda2b57b371 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 2 Aug 2019 08:41:34 -0400
Subject: [PATCH 646/760] add some more descriptions for fixes to list of style
 in fix command docs

---
 doc/src/fix.txt | 62 ++++++++++++++++++++++++-------------------------
 1 file changed, 31 insertions(+), 31 deletions(-)

diff --git a/doc/src/fix.txt b/doc/src/fix.txt
index c64d61d949..409fde3503 100644
--- a/doc/src/fix.txt
+++ b/doc/src/fix.txt
@@ -165,9 +165,9 @@ page are followed by one or more of (g,i,k,o,t) to indicate which
 accelerated styles exist.
 
 "adapt"_fix_adapt.html - change a simulation parameter over time
-"adapt/fep"_fix_adapt_fep.html -
+"adapt/fep"_fix_adapt_fep.html - enhanced version of fix adapt
 "addforce"_fix_addforce.html - add a force to each atom
-"addtorque"_fix_addtorque.html -
+"addtorque"_fix_addtorque.html - add a torque to a group of atoms
 "append/atoms"_fix_append_atoms.html - append atoms to a running simulation
 "atc"_fix_atc.html - initiates a coupled MD/FE simulation
 "atom/swap"_fix_atom_swap.html - Monte Carlo atom type swapping
@@ -176,29 +176,29 @@ accelerated styles exist.
 "ave/correlate"_fix_ave_correlate.html - compute/output time correlations
 "ave/correlate/long"_fix_ave_correlate_long.html -
 "ave/histo"_fix_ave_histo.html - compute/output time-averaged histograms
-"ave/histo/weight"_fix_ave_histo.html -
+"ave/histo/weight"_fix_ave_histo.html - weighted version of fix ave/histo
 "ave/time"_fix_ave_time.html - compute/output global time-averaged quantities
 "aveforce"_fix_aveforce.html - add an averaged force to each atom
 "balance"_fix_balance.html - perform dynamic load-balancing
-"bocs"_fix_bocs.html -
+"bocs"_fix_bocs.html - NPT style time integration with pressure correction
 "bond/break"_fix_bond_break.html - break bonds on the fly
 "bond/create"_fix_bond_create.html - create bonds on the fly
-"bond/react"_fix_bond_react.html -
+"bond/react"_fix_bond_react.html - apply topology changes to model reactions
 "bond/swap"_fix_bond_swap.html - Monte Carlo bond swapping
 "box/relax"_fix_box_relax.html - relax box size during energy minimization
-"client/md"_fix_client_md.html -
+"client/md"_fix_client_md.html - MD client for client/server simulations
 "cmap"_fix_cmap.html - enables CMAP cross-terms of the CHARMM force field
 "colvars"_fix_colvars.html - interface to the collective variables “Colvars” library
-"controller"_fix_controller.html - 
+"controller"_fix_controller.html - apply control loop feedback mechanism
 "deform"_fix_deform.html - change the simulation box size/shape
 "deposit"_fix_deposit.html - add new atoms above a surface
 "dpd/energy"_fix_dpd_energy.html - constant energy dissipative particle dynamics
 "drag"_fix_drag.html - drag atoms towards a defined coordinate
-"drude"_fix_drude.html -
-"drude/transform/direct"_fix_drude_transform.html -
-"drude/transform/inverse"_fix_drude_transform.html -
+"drude"_fix_drude.html - part of Drude oscillator polarization model
+"drude/transform/direct"_fix_drude_transform.html -  part of Drude oscillator polarization model
+"drude/transform/inverse"_fix_drude_transform.html -  part of Drude oscillator polarization model
 "dt/reset"_fix_dt_reset.html - reset the timestep based on velocity, forces
-"edpd/source"_fix_dpd_source.html -
+"edpd/source"_fix_dpd_source.html - add heat source to eDPD simulations
 "efield"_fix_efield.html - impose electric field on system
 "ehex"_fix_ehex.html - enhanced heat exchange algorithm
 "electron/stopping"_fix_electron_stopping.html - electronic stopping power as a friction force
@@ -209,8 +209,8 @@ accelerated styles exist.
 "evaporate"_fix_evaporate.html - remove atoms from simulation periodically
 "external"_fix_external.html - callback to an external driver program
 "ffl"_fix_ffl.html - apply a Fast-Forward Langevin equation thermostat
-"filter/corotate"_fix_filter_corotate.html -
-"flow/gauss"_fix_flow_gauss.html -
+"filter/corotate"_fix_filter_corotate.html - implement corotation filter to allow larger timesteps with r-RESPA
+"flow/gauss"_fix_flow_gauss.html - Gaussian dynamics for constant mass flux
 "freeze"_fix_freeze.html - freeze atoms in a granular simulation
 "gcmc"_fix_gcmc.html - grand canonical insertions/deletions
 "gld"_fix_gld.html - generalized Langevin dynamics integrator
@@ -223,7 +223,7 @@ accelerated styles exist.
 "hyper/local"_fix_hyper_local.html - local hyperdynamics
 "imd"_fix_imd.html - implements the “Interactive MD” (IMD) protocol 
 "indent"_fix_indent.html - impose force due to an indenter
-"ipi"_fix_ipi.html -
+"ipi"_fix_ipi.html - enable LAMMPS to run as a client for i-PI path-integral simulations
 "langevin"_fix_langevin.html - Langevin temperature control
 "langevin/drude"_fix_langevin_drude.html - Langevin temperature control of Drude oscillators
 "langevin/eff"_fix_langevin_eff.html - Langevin temperature control for the electron force field model
@@ -235,13 +235,13 @@ accelerated styles exist.
 "lb/rigid/pc/sphere"_fix_lb_rigid_pc_sphere.html -
 "lb/viscous"_fix_lb_viscous.html -
 "lineforce"_fix_lineforce.html - constrain atoms to move in a line
-"manifoldforce"_fix_manifoldforce.html -
-"meso"_fix_meso.html -
+"manifoldforce"_fix_manifoldforce.html - restrain atoms to a manifold during minimization
+"meso"_fix_meso.html - time integration for SPH/DPDE particles
 "meso/move"_fix_meso_move.html - move mesoscopic SPH/SDPD particles in a prescribed fashion
 "meso/stationary"_fix_meso_stationary.html -
 "momentum"_fix_momentum.html - zero the linear and/or angular momentum of a group of atoms
 "move"_fix_move.html - move atoms in a prescribed fashion
-"mscg"_fix_mscg.html -
+"mscg"_fix_mscg.html - apply MSCG method for force-matching to generate coarse grain models
 "msst"_fix_msst.html - multi-scale shock technique (MSST) integration
 "mvv/dpd"_fix_mvv_dpd.html - DPD using the modified velocity-Verlet integration algorithm
 "mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algrithm
@@ -258,14 +258,14 @@ accelerated styles exist.
 "npt/body"_fix_npt_body.html - NPT for body particles
 "npt/eff"_fix_nh_eff.html - NPT for  nuclei and electrons in the electron force field model
 "npt/sphere"_fix_npt_sphere.html - NPT for spherical particles
-"npt/uef"_fix_nh_uef.html -
+"npt/uef"_fix_nh_uef.html - NPT style time integration with diagonal flow
 "nve"_fix_nve.html - constant NVE time integration
 "nve/asphere"_fix_nve_asphere.html - NVE for aspherical particles
 "nve/asphere/noforce"_fix_nve_asphere_noforce.html - NVE for aspherical particles without forces
 "nve/awpmd"_fix_nve_awpmd.html - NVE for the Antisymmetrized Wave Packet Molecular Dynamics model
 "nve/body"_fix_nve_body.html - NVE for body particles
-"nve/dot"_fix_nve_dot.html -
-"nve/dotc/langevin"_fix_nve_dotc_langevin.html -
+"nve/dot"_fix_nve_dot.html - rigid body constant energy time integrator for coarse grain models
+"nve/dotc/langevin"_fix_nve_dotc_langevin.html - Langevin style rigid body time integrator for coarse grain models
 "nve/eff"_fix_nve_eff.html - NVE for  nuclei and electrons in the electron force field model
 "nve/limit"_fix_nve_limit.html - NVE with limited step length
 "nve/line"_fix_nve_line.html - NVE for line segments
@@ -283,11 +283,11 @@ accelerated styles exist.
 "nvt/sllod"_fix_nvt_sllod.html - NVT for NEMD with SLLOD equations
 "nvt/sllod/eff"_fix_nvt_sllod_eff.html - NVT for NEMD with SLLOD equations for the electron force field model
 "nvt/sphere"_fix_nvt_sphere.html - NVT for spherical particles
-"nvt/uef"_fix_nh_uef.html -
+"nvt/uef"_fix_nh_uef.html - NVT style time integration with diagonal flow
 "oneway"_fix_oneway.html - constrain particles on move in one direction
 "orient/bcc"_fix_orient.html - add grain boundary migration force for BCC
 "orient/fcc"_fix_orient.html - add grain boundary migration force for FCC
-"phonon"_fix_phonon.html -
+"phonon"_fix_phonon.html - calculate dynamical matrix from MD simulations
 "pimd"_fix_pimd.html - Feynman path integral molecular dynamics
 "planeforce"_fix_planeforce.html - constrain atoms to move in a plane
 "plumed"_fix_plumed.html - wrapper on PLUMED free energy library
@@ -297,9 +297,9 @@ accelerated styles exist.
 "press/berendsen"_fix_press_berendsen.html - pressure control by Berendsen barostat
 "print"_fix_print.html - print text and variables during a simulation
 "property/atom"_fix_property_atom.html - add customized per-atom values
-"python/invoke"_fix_python_invoke.html -
+"python/invoke"_fix_python_invoke.html - call a Python function during a simulation
 "python/move"_fix_python_move.html -  call a Python function during a simulation run
-"qbmsst"_fix_qbmsst.html -
+"qbmsst"_fix_qbmsst.html - quantum bath multi-scale shock technique time integrator
 "qeq/comb"_fix_qeq_comb.html - charge equilibration for COMB potential
 "qeq/dynamic"_fix_qeq.html - charge equilibration via dynamic method
 "qeq/fire"_fix_qeq.html - charge equilibration via FIRE minimizer
@@ -308,13 +308,13 @@ accelerated styles exist.
 "qeq/shielded"_fix_qeq.html - charge equilibration via shielded method
 "qeq/slater"_fix_qeq.html - charge equilibration via Slater method
 "qmmm"_fix_qmmm.html - functionality to enable a quantum mechanics/molecular mechanics coupling
-"qtb"_fix_qtb.html -
+"qtb"_fix_qtb.html - implement quantum thermal bath scheme
 "rattle"_fix_shake.html - RATTLE constraints on bonds and/or angles
 "reax/c/bonds"_fix_reaxc_bonds.html - write out ReaxFF bond information
 "reax/c/species"_fix_reaxc_species.html - write out ReaxFF molecule information
 "recenter"_fix_recenter.html - constrain the center-of-mass position of a group of atoms
 "restrain"_fix_restrain.html - constrain a bond, angle, dihedral
-"rhok"_fix_rhok.html -
+"rhok"_fix_rhok.html - add bias potential for long-range ordered systems
 "rigid"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NVE integration
 "rigid/meso"_fix_rigid_meso.html - constrain clusters of mesoscopic SPH/SDPD particles to move as a rigid body
 "rigid/nph"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NPH integration
@@ -327,11 +327,11 @@ accelerated styles exist.
 "rigid/nvt/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NVT integration
 "rigid/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NVE integration
 "rx"_fix_rx.html -
-"saed/vtk"_fix_saed_vtk.html -
+"saed/vtk"_fix_saed_vtk.html - 
 "setforce"_fix_setforce.html - set the force on each atom
 "shake"_fix_shake.html - SHAKE constraints on bonds and/or angles
 "shardlow"_fix_shardlow.html - integration of DPD equations of motion using the Shardlow splitting
-"smd"_fix_smd.html -
+"smd"_fix_smd.html - applied a steered MD force to a group
 "smd/adjust_dt"_fix_smd_adjust_dt.html -
 "smd/integrate_tlsph"_fix_smd_integrate_tlsph.html -
 "smd/integrate_ulsph"_fix_smd_integrate_ulsph.html -
@@ -356,7 +356,7 @@ accelerated styles exist.
 "ti/spring"_fix_ti_spring.html -
 "tmd"_fix_tmd.html - guide a group of atoms to a new configuration
 "ttm"_fix_ttm.html - two-temperature model for electronic/atomic coupling
-"ttm/mod"_fix_ttm.html -
+"ttm/mod"_fix_ttm.html - enhanced two-temperature model with additional options
 "tune/kspace"_fix_tune_kspace.html - auto-tune KSpace parameters
 "vector"_fix_vector.html - accumulate a global vector every N timesteps
 "viscosity"_fix_viscosity.html - Muller-Plathe momentum exchange for viscosity calculation
@@ -364,7 +364,7 @@ accelerated styles exist.
 "wall/body/polygon"_fix_wall_body_polygon.html -
 "wall/body/polyhedron"_fix_wall_body_polyhedron.html -
 "wall/colloid"_fix_wall.html - Lennard-Jones wall interacting with finite-size particles
-"wall/ees"_fix_wall_ees.html -
+"wall/ees"_fix_wall_ees.html - wall for ellipsoidal particles
 "wall/gran"_fix_wall_gran.html - frictional wall(s) for granular simulations
 "wall/gran/region"_fix_wall_gran_region.html -
 "wall/harmonic"_fix_wall.html - harmonic spring wall
@@ -374,7 +374,7 @@ accelerated styles exist.
 "wall/piston"_fix_wall_piston.html - moving reflective piston wall
 "wall/reflect"_fix_wall_reflect.html - reflecting wall(s)
 "wall/region"_fix_wall_region.html - use region surface as wall
-"wall/region/ees"_fix_wall_ees.html -
+"wall/region/ees"_fix_wall_ees.html - use region surface as wall for ellipsoidal particles
 "wall/srd"_fix_wall_srd.html - slip/no-slip wall for SRD particles :ul
 
 [Restrictions:]

From d750cc02c0518739bc2f2ad4c1c4552d644cfe63 Mon Sep 17 00:00:00 2001
From: Anne Gunn <agunn@sherprog.com>
Date: Wed, 31 Jul 2019 14:26:21 -0600
Subject: [PATCH 647/760] Changed the code in the read_F_table function to
 conform to the "expected behavior" description in #1572. Adopted a
 best-of-both-worlds approach, though, and processed the whole input file all
 the way through, emitting a message for each problem found, before issuing a
 final error message to stop processing. Updated doc to clarify requirement
 for uniform spacing of pressure correction points.

---
 doc/src/fix_bocs.txt       |  4 +-
 src/USER-BOCS/fix_bocs.cpp | 76 +++++++++++++++++++++++++++++---------
 2 files changed, 60 insertions(+), 20 deletions(-)

diff --git a/doc/src/fix_bocs.txt b/doc/src/fix_bocs.txt
index db9c35069c..bb7ac3713c 100644
--- a/doc/src/fix_bocs.txt
+++ b/doc/src/fix_bocs.txt
@@ -47,13 +47,13 @@ or {cubic_spline}.
 
 With either spline method, the only argument that needs to follow it
 is the name of a file that contains the desired pressure correction
-as a function of volume. The file should be formatted so each line has:
+as a function of volume. The file must be formatted so each line has:
 
 Volume_i, PressureCorrection_i :pre
 
 Note both the COMMA and the SPACE separating the volume's
 value and its corresponding pressure correction. The volumes in the file
-should be uniformly spaced. Both the volumes and the pressure corrections
+must be uniformly spaced. Both the volumes and the pressure corrections
 should be provided in the proper units, e.g. if you are using {units real},
 the volumes should all be in cubic angstroms, and the pressure corrections
 should all be in atmospheres. Furthermore, the table should start/end at a
diff --git a/src/USER-BOCS/fix_bocs.cpp b/src/USER-BOCS/fix_bocs.cpp
index 936e5ff58e..adce231bf1 100644
--- a/src/USER-BOCS/fix_bocs.cpp
+++ b/src/USER-BOCS/fix_bocs.cpp
@@ -59,6 +59,9 @@ enum{NOBIAS,BIAS};
 enum{NONE,XYZ,XY,YZ,XZ};
 enum{ISO,ANISO,TRICLINIC};
 
+// NB: Keep error and warning messages less than 255 chars long.
+const int MAX_MESSAGE_LENGTH = 256;
+
 /* ----------------------------------------------------------------------
    NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion
  ---------------------------------------------------------------------- */
@@ -630,24 +633,32 @@ int FixBocs::read_F_table( char *filename, int p_basis_type )
   double **data = (double **) calloc(N_columns,sizeof(double *));
   char * line = (char *) calloc(200,sizeof(char));
 
+  bool badInput = false;
+  char badDataMsg[MAX_MESSAGE_LENGTH];
   fpi = fopen(filename,"r");
   if (fpi)
   {
     while (fgets(line,199,fpi)) { ++n_entries; }
-    fclose(fpi);
+
     for (i = 0; i < N_columns; ++i)
     {
       data[i] = (double *) calloc(n_entries,sizeof(double));
     }
-  } else {
-    char errmsg[128];
-    snprintf(errmsg,128,"Unable to open file: %s\n",filename);
-    error->all(FLERR,errmsg);
-  }
 
-  n_entries = 0;
-  fpi = fopen(filename,"r");
-  if (fpi) {
+    // Don't need to re-open the file to make a second pass through it
+    // simply rewind to beginning
+    rewind(fpi);
+
+    double stdVolumeInterval = 0.0;
+    double currVolumeInterval = 0.0;
+    // When comparing doubles/floats, we need an Epsilon.
+    // The literature indicates getting this value right in the
+    // general case can be pretty complicated. I don't think it
+    // needs to be complicated here, though. At least based on the
+    // sample data I've seen where the volume values are fairly
+    // large.
+    const double volumeIntervalTolerance = 0.001;
+    n_entries = 0;
     while( fgets(line,199,fpi)) {
       ++n_entries;
       test_sscanf = sscanf(line," %f , %f ",&f1, &f2);
@@ -655,19 +666,47 @@ int FixBocs::read_F_table( char *filename, int p_basis_type )
       {
         data[0][n_entries-1] = (double) f1;
         data[1][n_entries-1] = (double) f2;
+        if (n_entries == 2) {
+          stdVolumeInterval = data[0][n_entries-1] - data[0][n_entries-2];
+        }
+        else if (n_entries > 2) {
+          currVolumeInterval = data[0][n_entries-1] - data[0][n_entries-2];
+          if (fabs(currVolumeInterval - stdVolumeInterval) > volumeIntervalTolerance) {
+            snprintf(badDataMsg,MAX_MESSAGE_LENGTH,
+                     "BAD VOLUME INTERVAL: spline analysis requires uniform"
+                     " volume distribution, found inconsistent volume"
+                     " differential, line %d of file %s\n\tline: %s",
+                     n_entries,filename,line);
+            error->message(FLERR,badDataMsg);
+            badInput = true;
+          }
+        }
+        // no else -- first entry is simply ignored
       }
       else
       {
-        fprintf(stderr,"WARNING: did not find 2 comma separated values in "
-                 "line %d of file %s\n\tline: %s",n_entries,filename,line);
+        snprintf(badDataMsg,MAX_MESSAGE_LENGTH,
+                 "BAD INPUT FORMAT: did not find 2 comma separated numeric"
+                 " values in line %d of file %s\n\tline: %s",
+                 n_entries,filename,line);
+        error->message(FLERR,badDataMsg);
+        badInput = true;
       }
     }
-  } else {
-    char errmsg[128];
-    snprintf(errmsg,128,"Unable to open file: %s\n",filename);
+    fclose(fpi);
+  }
+  else {
+    char errmsg[MAX_MESSAGE_LENGTH];
+    snprintf(errmsg,MAX_MESSAGE_LENGTH,"Unable to open file: %s\n",filename);
+    error->all(FLERR,errmsg);
+  }
+
+  if (badInput) {
+    char errmsg[MAX_MESSAGE_LENGTH];
+    snprintf(errmsg,MAX_MESSAGE_LENGTH,
+             "Bad volume / pressure-correction data: %s\nSee details above",filename);
     error->all(FLERR,errmsg);
   }
-  fclose(fpi);
 
   if (p_basis_type == 1)
   {
@@ -691,9 +730,10 @@ int FixBocs::read_F_table( char *filename, int p_basis_type )
   }
   else
   {
-    char * errmsg = (char *) calloc(70,sizeof(char));
-    sprintf(errmsg,"ERROR: invalid p_basis_type value "
-                                    "of %d in read_F_table",p_basis_type);
+    char errmsg[MAX_MESSAGE_LENGTH];
+    snprintf(errmsg, MAX_MESSAGE_LENGTH,
+             "ERROR: invalid p_basis_type value of %d in read_F_table",
+             p_basis_type);
     error->all(FLERR,errmsg);
   }
   // cleanup

From eb7fa1b6cb6a545fc80a2f84c10b751d75bb5823 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Fri, 2 Aug 2019 17:04:59 -0400
Subject: [PATCH 648/760] Update CMake documentation

---
 cmake/README.md               | 700 +++++++++++++++++++++++++++++-----
 doc/src/Build.txt             |   1 +
 doc/src/Build_basics.txt      |  24 ++
 doc/src/Build_cmake.txt       |   2 +-
 doc/src/Build_development.txt |  86 +++++
 doc/src/Build_extras.txt      |   6 +-
 doc/src/Packages_details.txt  |   4 +-
 7 files changed, 714 insertions(+), 109 deletions(-)
 create mode 100644 doc/src/Build_development.txt

diff --git a/cmake/README.md b/cmake/README.md
index c11326f9d5..95b2dd7447 100644
--- a/cmake/README.md
+++ b/cmake/README.md
@@ -33,12 +33,17 @@ tasks, act as a reference and provide examples of typical use cases.
       * [Package-Specific Configuration Options](#package-specific-configuration-options)
          * [KSPACE Package](#kspace-package)
          * [MKL](#mkl)
-         * [FFTW2](#fftw2)
          * [FFTW3](#fftw3)
+         * [BLAS](#blas)
          * [LAPACK](#lapack)
          * [PYTHON Package](#python-package)
          * [GPU Package](#gpu-package)
+         * [MESSAGE Package](#message-package)
+         * [MSCG Package](#mscg-package)
          * [VORONOI Package](#voronoi-package)
+         * [USER-LATTE Package](#user-latte-package)
+         * [USER-PLUMED Package](#user-plumed-package)
+         * [USER-SCAFACOS Package](#user-scafacos-package)
          * [USER-SMD Package](#user-smd-package)
       * [Optional Features](#optional-features)
          * [zlib support](#zlib-support)
@@ -50,8 +55,6 @@ tasks, act as a reference and provide examples of typical use cases.
          * [Building with GNU Compilers](#building-with-gnu-compilers)
          * [Building with Intel Compilers](#building-with-intel-compilers)
          * [Building with LLVM/Clang Compilers](#building-with-llvmclang-compilers)
-      * [Examples](#examples)
-
 
 ## Quick Start for the Impatient
 If you want to skip ahead and just run the compilation using `cmake`, please
@@ -205,8 +208,10 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP
   <td>Controls if debugging symbols are added to the generated binaries</td>
   <td>
   <dl>
-  <dt><code>Release</code> (default)</dt>
+  <dt><code>RelWithDebInfo (default)</code></dt>
+  <dt><code>Release</code></dt>
   <dt><code>Debug</code></dt>
+  <dt><code>MinSizeRel</code></dt>
   </dl>
   </td>
 </tr>
@@ -249,6 +254,16 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP
   </dl>
   </td>
 </tr>
+<tr>
+  <td><code>LAMMPS_LONGLONG_TO_LONG</code></td>
+  <td>Workaround if your system or MPI version does not recognize <code>long long</code> data types</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
 <tr>
   <td><code>LAMMPS_MEMALIGN</code></td>
   <td>controls the alignment of blocks of memory allocated by LAMMPS</td>
@@ -319,8 +334,8 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP
   </td>
 </tr>
 <tr>
-  <td><code>LAMMPS_LONGLONG_TO_LONG</code></td>
-  <td>Workaround if your system or MPI version does not recognize <code>long long</code> data types</td>
+  <td><code>BUILD_TOOLS</code></td>
+  <td>control whether to build LAMMPS tools</td>
   <td>
   <dl>
     <dt><code>off</code> (default)</dt>
@@ -561,23 +576,6 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP
   </dl>
   </td>
 </tr>
-<tr>
-  <td><code>PKG_MEAM</code></td>
-  <td>
-<p>A pair style for the modified embedded atom (MEAM) potential.</p>
-
-<p><strong>Please note that the MEAM package has been superseded by the USER-MEAMC package,
-which is a direct translation of the MEAM package to C++. USER-MEAMC contains
-additional optimizations making it run faster than MEAM on most machines, while
-providing the identical features and USER interface.</strong></p>
-  </td>
-  <td>
-  <dl>
-    <dt><code>off</code> (default)</dt>
-    <dt><code>on</code></dt>
-  </dl>
-  </td>
-</tr>
 <tr>
   <td><code>PKG_MISC</code></td>
   <td>
@@ -634,21 +632,6 @@ providing the identical features and USER interface.</strong></p>
   </dl>
   </td>
 </tr>
-<tr>
-  <td><code>PKG_REAX</code></td>
-  <td>
-  A pair style which wraps a Fortran library which implements the ReaxFF
-  potential, which is a universal reactive force field. See the USER-REAXC
-  package for an alternate implementation in C/C++. Also a fix reax/bonds
-  command for monitoring molecules as bonds are created and destroyed.
-  </td>
-  <td>
-  <dl>
-    <dt><code>off</code> (default)</dt>
-    <dt><code>on</code></dt>
-  </dl>
-  </td>
-</tr>
 <tr>
   <td><code>PKG_REPLICA</code></td>
   <td>
@@ -695,6 +678,16 @@ providing the identical features and USER interface.</strong></p>
   </dl>
   </td>
 </tr>
+<tr>
+  <td><code>PKG_SPIN</code></td>
+  <td>Model atomic magnetic spins classically, coupled to atoms moving in the usual manner via MD. Various pair, fix, and compute styles.</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
 <tr>
   <td><code>PKG_SNAP</code></td>
   <td>
@@ -757,6 +750,16 @@ providing the identical features and USER interface.</strong></p>
   </dl>
   </td>
 </tr>
+<tr>
+  <td><code>PKG_MESSAGE</code></td>
+  <td>Commands to use LAMMPS as either a client or server and couple it to another application.</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
 <tr>
   <td><code>PKG_MSCG</code></td>
   <td>
@@ -811,6 +814,18 @@ providing the identical features and USER interface.</strong></p>
   </dl>
   </td>
 </tr>
+<tr>
+  <td><code>PKG_VORONOI</code></td>
+  <td>
+  A compute command which calculates the Voronoi tesselation of a collection of atoms by wrapping the Voro++ library. This can be used to calculate the local volume or each atoms or its near neighbors.
+  </td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
 </tbody>
 </table>
 
@@ -825,6 +840,16 @@ providing the identical features and USER interface.</strong></p>
 </tr>
 </thead>
 <tbody>
+<tr>
+  <td><code>PKG_USER-ADIOS</code></td>
+  <td>ADIOS is a high-performance I/O library. This package implements the dump “atom/adios” and dump “custom/adios” commands to write data using the ADIOS library.</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
 <tr>
   <td><code>PKG_USER-ATC</code></td>
   <td>
@@ -853,6 +878,18 @@ providing the identical features and USER interface.</strong></p>
   </dl>
   </td>
 </tr>
+<tr>
+  <td><code>PKG_USER-BOCS</code></td>
+  <td>
+  This package provides fix bocs, a modified version of fix npt which includes the pressure correction to the barostat as outlined in: N. J. H. Dunn and W. G. Noid, “Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids,” J. Chem. Phys. 143, 243148 (2015).
+  </td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
 <tr>
   <td><code>PKG_USER-CGDNA</code></td>
   <td>
@@ -1142,6 +1179,30 @@ providing the identical features and USER interface.</strong></p>
   </dl>
   </td>
 </tr>
+<tr>
+  <td><code>PKG_USER-PLUMED</code></td>
+  <td>
+  The fix plumed command allows you to use the PLUMED free energy plugin for molecular dynamics to analyze and bias your LAMMPS trajectory on the fly. The PLUMED library is called from within the LAMMPS input script by using the <code>fix plumed</code> command.
+  </td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>PKG_USER-PTM</code></td>
+  <td>
+  A <code>compute ptm/atom</code> command that calculates local structure characterization using the Polyhedral Template Matching methodology.
+  </td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
 <tr>
   <td><code>PKG_USER-QTB</code></td>
   <td>
@@ -1197,6 +1258,33 @@ providing the identical features and USER interface.</strong></p>
   </dl>
   </td>
 </tr>
+<tr>
+  <td><code>PKG_USER-SCAFACOS</code></td>
+  <td>
+  A KSpace style which wraps the ScaFaCoS Coulomb solver library to compute long-range Coulombic interactions.
+  </td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>PKG_USER-SDPD</code></td>
+  <td>
+  A pair style for smoothed dissipative particle dynamics (SDPD), which is an
+  extension of smoothed particle hydrodynamics (SPH) to mesoscale where thermal
+  fluctuations are important (see the USER-SPH package). Also two fixes for
+  moving and rigid body integration of SPH/SDPD particles (particles of
+  <code>atom_style meso</code>).</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
 <tr>
   <td><code>PKG_USER-SMD</code></td>
   <td>
@@ -1280,6 +1368,23 @@ providing the identical features and USER interface.</strong></p>
   </dl>
   </td>
 </tr>
+<tr>
+  <td><code>PKG_USER-YAFF</code></td>
+  <td>
+  Some potentials that are also implemented in the Yet Another Force Field (YAFF) code.
+  The expressions and their use are discussed in the following papers:
+  <ul>
+    <li><a href="http://dx.doi.org/10.1002/jcc.23877" target="_blank">Vanduyfhuys et al., J. Comput. Chem., 36 (13), 1015-1027 (2015)</a></li>
+    <li><a href="http://dx.doi.org/10.1002/jcc.25173" target="_blank">Vanduyfhuys et al., J. Comput. Chem., 39 (16), 999-1011 (2018)</a></li>
+  </ul>
+  </td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
 </tbody>
 </table>
 
@@ -1300,14 +1405,27 @@ providing the identical features and USER interface.</strong></p>
   <td><code>FFT</code></td>
   <td>
     <p>FFT library for KSPACE package</p>
-    <p>If either MKL or FFTW is selected <code>cmake</code> will try to locate these libraries automatically. To control which one should be used please see the options below for each FFT library.</p>
+    <p>If either MKL or FFTW is selected <code>cmake</code> will try to locate
+    these libraries automatically. To control which one should be used please see
+    the options below for each FFT library.  Otherwise it will default to KISS
+    FFT.</p>
   </td>
   <td>
   <dl>
-    <dt><code>KISS</code></dt>
     <dt><code>FFTW3</code></dt>
     <dt><code>FFTW2</code></dt>
     <dt><code>MKL</code></dt>
+    <dt><code>KISS</code> (default)</dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>FFT_SINGLE</code></td>
+  <td>Use single-precision floating-point in FFT</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default = double precision)</dt>
+    <dt><code>on</code></dt>
   </dl>
   </td>
 </tr>
@@ -1325,60 +1443,6 @@ providing the identical features and USER interface.</strong></p>
 </tbody>
 </table>
 
-### MKL
-
-<table>
-<thead>
-<tr>
-  <th>Option</th>
-  <th>Description</th>
-  <th>Values</th>
-</tr>
-</thead>
-<tbody>
-<tr>
-  <td><code>MKL_INCLUDE_DIRS</code></td>
-  <td></td>
-  <td>
-  </td>
-</tr>
-<tr>
-  <td><code>MKL_LIBRARIES</code></td>
-  <td></td>
-  <td>
-  </td>
-</tr>
-</tbody>
-</table>
-
-TODO static vs dynamic linking
-
-### FFTW2
-
-<table>
-<thead>
-<tr>
-  <th>Option</th>
-  <th>Description</th>
-  <th>Values</th>
-</tr>
-</thead>
-<tbody>
-<tr>
-  <td><code>FFTW2_INCLUDE_DIRS</code></td>
-  <td></td>
-  <td>
-  </td>
-</tr>
-<tr>
-  <td><code>FFTW2_LIBRARIES</code></td>
-  <td></td>
-  <td>
-  </td>
-</tr>
-</tbody>
-</table>
-
 ### FFTW3
 
 <table>
@@ -1392,24 +1456,57 @@ TODO static vs dynamic linking
 <tbody>
 <tr>
   <td><code>FFTW3_INCLUDE_DIRS</code></td>
-  <td></td>
+  <td>path to FFTW3 include files</td>
   <td>
   </td>
 </tr>
 <tr>
   <td><code>FFTW3_LIBRARIES</code></td>
-  <td></td>
+  <td>list of paths to FFTW3 libraries</td>
   <td>
   </td>
 </tr>
 </tbody>
 </table>
 
+### MKL
+
+<table>
+<thead>
+<tr>
+  <th>Option</th>
+  <th>Description</th>
+  <th>Values</th>
+</tr>
+</thead>
+<tbody>
+<tr>
+  <td><code>MKL_INCLUDE_DIRS</code></td>
+  <td>path to MKL include files</td>
+  <td>
+  </td>
+</tr>
+<tr>
+  <td><code>MKL_LIBRARIES</code></td>
+  <td>list of paths to MKL libraries</td>
+  <td>
+  </td>
+</tr>
+</tbody>
+</table>
+
+### BLAS
+
+See [FindBLAS documentation](https://cmake.org/cmake/help/latest/module/FindBLAS.html)
+
 ### LAPACK
-TODO
+
+See [FindLAPACK documentation](https://cmake.org/cmake/help/latest/module/FindLAPACK.html)
 
 ### PYTHON Package
 
+See [FindPYTHON documentation](https://cmake.org/cmake/help/latest/module/FindPython.html)
+
 ### USER-INTEL Package
 
 <table>
@@ -1499,10 +1596,11 @@ target API.
   <td>
   <dl>
     <dt><code>sm_20</code> (Fermi)</dt>
-    <dt><code>sm_30</code> (Kepler)</dt>
+    <dt><code>sm_30</code> (Kepler) (default)</dt>
     <dt><code>sm_50</code> (Maxwell)</dt>
     <dt><code>sm_60</code> (Pascal)</dt>
     <dt><code>sm_70</code> (Volta)</dt>
+    <dt><code>sm_75</code> (Turing)</dt>
   </dl>
   </td>
 </tr>
@@ -1534,13 +1632,14 @@ target API.
 </tbody>
 </table>
 
-### VORONOI Package
+### KIM Package
 
-TODO
+Requires installation of the KIM library with API v2
 
-### USER-SMD Package
-
-Requires a Eigen3 installation
+If `DOWNLOAD_KIM` is set, the KIM library will be downloaded and built inside
+the CMake build directory. If the KIM library is already on your system (in a
+location CMake cannot find it), set the `PKG_CONFIG_PATH` environment variable
+so that `libkim-api` can be found.
 
 <table>
 <thead>
@@ -1551,9 +1650,323 @@ Requires a Eigen3 installation
 </tr>
 </thead>
 <tbody>
+<tr>
+  <td><code>DOWNLOAD_KIM</code></td>
+  <td>Download KIM API v2 and compile it as part of the build.</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+</tbody>
+</table>
+
+### MESSAGE Package
+
+This package can optionally include support for messaging via sockets, using the open-source [ZeroMQ library](http://zeromq.org/), which must be installed on your system.
+
+<table>
+<thead>
+<tr>
+  <th>Option</th>
+  <th>Description</th>
+  <th>Values</th>
+</tr>
+</thead>
+<tbody>
+<tr>
+  <td><code>MESSAGE_ZMQ</code></td>
+  <td>Build with ZeroMQ support</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>ZMQ_LIBRARY</code></td>
+  <td>
+    ZMQ library file (only needed if at custom location)
+  </td>
+  <td>
+  </td>
+</tr>
+<tr>
+  <td><code>ZMG_INCLUDE_DIR</code></td>
+  <td>
+    Provide include directory of existing ZMQ installation (only needed if at custom location)
+  </td>
+  <td>
+  </td>
+</tr>
+</tbody>
+</table>
+
+### MSCG Package
+
+Requires installation of the MSCG library
+
+<table>
+<thead>
+<tr>
+  <th>Option</th>
+  <th>Description</th>
+  <th>Values</th>
+</tr>
+</thead>
+<tbody>
+<tr>
+  <td><code>DOWNLOAD_MSCG</code></td>
+  <td>Download MSCG and compile it as part of the build</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>MSCG_LIBRARY</code></td>
+  <td>
+    MSCG library file (only needed if at custom location)
+  </td>
+  <td>
+  </td>
+</tr>
+<tr>
+  <td><code>MSCG_INCLUDE_DIR</code></td>
+  <td>
+    Provide include directory of existing MSCG installation (only needed if at custom location)
+  </td>
+  <td>
+  </td>
+</tr>
+</tbody>
+</table>
+
+### VORONOI Package
+
+Requires installation of the Voro++ library
+
+<table>
+<thead>
+<tr>
+  <th>Option</th>
+  <th>Description</th>
+  <th>Values</th>
+</tr>
+</thead>
+<tbody>
+<tr>
+  <td><code>DOWNLOAD_VORO</code></td>
+  <td>Download Voro++ and compile it as part of the build</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>VORO_LIBRARY</code></td>
+  <td>
+    Voro++ library file (only needed if at custom location)
+  </td>
+  <td>
+  </td>
+</tr>
+<tr>
+  <td><code>VORO_INCLUDE_DIR</code></td>
+  <td>
+    Provide include directory of existing Voro++ installation (only needed if at custom location)
+  </td>
+  <td>
+  </td>
+</tr>
+</tbody>
+</table>
+
+### USER-LATTE Package
+
+Requires installation of the LATTE library
+
+<table>
+<thead>
+<tr>
+  <th>Option</th>
+  <th>Description</th>
+  <th>Values</th>
+</tr>
+</thead>
+<tbody>
+<tr>
+  <td><code>DOWNLOAD_LATTE</code></td>
+  <td>Download LATTE and compile it as part of the build</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>LATTE_LIBRARY</code></td>
+  <td>
+    LATTE library file (only needed if at custom location)
+  </td>
+  <td>
+  </td>
+</tr>
+</tbody>
+</table>
+
+### USER-PLUMED Package
+
+Requires installation of the PLUMED library
+
+<table>
+<thead>
+<tr>
+  <th>Option</th>
+  <th>Description</th>
+  <th>Values</th>
+</tr>
+</thead>
+<tbody>
+<tr>
+  <td><code>DOWNLOAD_PLUMED</code></td>
+  <td>Download PLUMED and compile it as part of the build</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>PLUMED_MODE</code></td>
+  <td>
+    Determines the linkage mode for the PLUMED library.
+  </td>
+  <td>
+  <dl>
+    <dt><code>static</code> (default)</dt>
+    <dt><code>shared</code></dt>
+    <dt><code>runtime</code></dt>
+  </dl>
+  </td>
+</tr>
+</tbody>
+</table>
+
+### USER-LATTE Package
+
+Requires installation of the LATTE library
+
+<table>
+<thead>
+<tr>
+  <th>Option</th>
+  <th>Description</th>
+  <th>Values</th>
+</tr>
+</thead>
+<tbody>
+<tr>
+  <td><code>DOWNLOAD_LATTE</code></td>
+  <td>Download LATTE and compile it as part of the build</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>LATTE_LIBRARY</code></td>
+  <td>
+    LATTE library file (only needed if at custom location)
+  </td>
+  <td>
+  </td>
+</tr>
+</tbody>
+</table>
+
+### USER-SMD Package
+
+Requires installation of the Eigen3 library
+
+<table>
+<thead>
+<tr>
+  <th>Option</th>
+  <th>Description</th>
+  <th>Values</th>
+</tr>
+</thead>
+<tbody>
+<tr>
+  <td><code>DOWNLOAD_EIGEN3</code></td>
+  <td>Download Eigen3 and compile it as part of the build</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
 <tr>
   <td><code>EIGEN3_INCLUDE_DIR</code></td>
-  <td></td>
+  <td>
+    Provide include directory of existing Eigen3 installation (only needed if at custom location)
+  </td>
+  <td>
+  </td>
+</tr>
+</tbody>
+</table>
+
+
+### USER-SCAFACOS Package
+
+To build with this package, you must download and build the [ScaFaCoS Coulomb solver library](http://www.scafacos.de/)
+
+<table>
+<thead>
+<tr>
+  <th>Option</th>
+  <th>Description</th>
+  <th>Values</th>
+</tr>
+</thead>
+<tbody>
+<tr>
+  <td><code>DOWNLOAD_SCAFACOS</code></td>
+  <td>Download SCAFACOS and compile it as part of the build</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>SCAFACOS_LIBRARY</code></td>
+  <td>
+    SCAFACOS library file (only needed if at custom location)
+  </td>
+  <td>
+  </td>
+</tr>
+<tr>
+  <td><code>SCAFACOS_INCLUDE_DIR</code></td>
+  <td>
+    SCAFACOS include directory (only needed if at custom location)
+  </td>
   <td>
   </td>
 </tr>
@@ -1791,5 +2204,82 @@ cmake -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icpc -D CMAKE_Fortran_COMPIL
 cmake -D CMAKE_C_COMPILER=clang -D CMAKE_CXX_COMPILER=clang++ -D CMAKE_Fortran_COMPILER=flang ../cmake
 ```
 
+## LAMMPS Developer Options
 
-## Examples
+
+<table>
+<thead>
+<tr>
+  <th>Option</th>
+  <th>Description</th>
+  <th>Values</th>
+</tr>
+</thead>
+<tbody>
+<tr>
+  <td><code>ENABLE_TESTING</code></td>
+  <td>Control wheather to add tests via CTest</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>LAMMPS_TESTING_SOURCE_DIR</code></td>
+  <td>Custom location of lammps-testing repository (optional). If not specified it will download it via Git</td>
+  <td>
+  </td>
+</tr>
+<tr>
+  <td><code>LAMMPS_TESTING_GIT_TAG</code></td>
+  <td>If lammps-testing repository is cloned, this is the tag/commit that will be checked out</td>
+  <td>
+  <dl>
+    <dt><code>master</code> (default)</dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>ENABLE_COVERAGE</code></td>
+  <td>Enables code coverage support via gcov and adds a gcovr build target to generate a coverage report.</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>ENABLE_SANITIZE_ADDRESS</code></td>
+  <td>Enables Address Sanitizer support when compiling using GCC or Clang for detecting memory leaks in binaries while running them. See https://clang.llvm.org/docs/AddressSanitizer.html</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>ENABLE_SANITIZE_UNDEFINED</code></td>
+  <td>Enables Undefined Behavior Sanitizer support when compiling using GCC or Clang for detecting code that is running into undefined behavior of the language. See https://clang.llvm.org/docs/UndefinedBehaviorSanitizer.html</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>ENABLE_SANITIZE_THREAD</code></td>
+  <td>Enables Thread Sanitizer support when compiling using GCC or Clang for detecting data races in binaries while running them. See https://clang.llvm.org/docs/ThreadSanitizer.html</td>
+  <td>
+  <dl>
+    <dt><code>off</code> (default)</dt>
+    <dt><code>on</code></dt>
+  </dl>
+  </td>
+</tr>
+</tbody>
+</table>
diff --git a/doc/src/Build.txt b/doc/src/Build.txt
index df30af36f5..50d62ac889 100644
--- a/doc/src/Build.txt
+++ b/doc/src/Build.txt
@@ -29,6 +29,7 @@ as described on the "Install"_Install.html doc page.
    Build_package
    Build_extras
    Build_windows
+   Build_development
 
 END_RST -->
 
diff --git a/doc/src/Build_basics.txt b/doc/src/Build_basics.txt
index fa4ef12586..411e7858ac 100644
--- a/doc/src/Build_basics.txt
+++ b/doc/src/Build_basics.txt
@@ -310,6 +310,30 @@ current LAMMPS version (HTML and PDF files), from the website
 
 :line
 
+Build LAMMPS tools :h4,link(tools)
+
+Some tools described in "Auxiliary tools"_Tools.html can be built directly
+using CMake or Make.
+
+[CMake variable]:
+
+-D BUILD_TOOLS=value       # yes or no (default) :pre
+
+The generated binaries will also become part of the LAMMPS installation (see below)
+
+[Traditional make]:
+
+cd lammps/tools
+make all              # build all binaries of tools
+make binary2txt       # build only binary2txt tool
+make chain            # build only chain tool
+make micelle2d        # build only micelle2d tool
+make thermo_extract   # build only thermo_extract tool
+:pre
+
+:line
+
+
 Install LAMMPS after a build :h4,link(install)
 
 After building LAMMPS, you may wish to copy the LAMMPS executable of
diff --git a/doc/src/Build_cmake.txt b/doc/src/Build_cmake.txt
index 6eb23b2bb5..b2411272eb 100644
--- a/doc/src/Build_cmake.txt
+++ b/doc/src/Build_cmake.txt
@@ -120,7 +120,7 @@ The argument can be preceeded or followed by various CMake
 command-line options.  Several useful ones are:
 
 -D CMAKE_INSTALL_PREFIX=path  # where to install LAMMPS executable/lib if desired
--D CMAKE_BUILD_TYPE=type      # type = Release or Debug
+-D CMAKE_BUILD_TYPE=type      # type = RelWithDebInfo (default), Release, MinSizeRel, or Debug
 -G output                     # style of output CMake generates
 -DVARIABLE=value              # setting for a LAMMPS feature to enable
 -D VARIABLE=value             # ditto, but cannot come after CMakeLists.txt dir
diff --git a/doc/src/Build_development.txt b/doc/src/Build_development.txt
new file mode 100644
index 0000000000..7ce4b0e8a6
--- /dev/null
+++ b/doc/src/Build_development.txt
@@ -0,0 +1,86 @@
+"Higher level section"_Build.html - "LAMMPS WWW Site"_lws - "LAMMPS
+Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+Development options (CMake only) :h3
+
+The CMake build of LAMMPS has a few extra options which are useful during
+development,  testing or debugging.
+
+:line
+
+Verify compilation flags :h4,link(compilation)
+
+Sometimes it is necessary to verify the complete sequence of compilation flags
+generated by the CMake build. To enable a more verbose output during
+compilation you can use the following option.
+
+-D CMAKE_VERBOSE_MAKEFILE=value    # value = no (default) or yes :pre
+
+Another way of doing this without reconfiguration is calling make with variable VERBOSE set to 1:
+
+make VERBOSE=1 :pre
+
+:line
+
+Address, Undefined Behavior, and Thread Sanitizer Support :h4,link(sanitizer)
+
+Compilers such as GCC and Clang support generating binaries which use different
+sanitizers to detect problems in code during run-time. They can detect "memory leaks"_https://clang.llvm.org/docs/AddressSanitizer.html,
+code that runs into "undefined behavior"_https://clang.llvm.org/docs/UndefinedBehaviorSanitizer.html of the
+language and "data races"_https://clang.llvm.org/docs/ThreadSanitizer.html in threaded code.
+
+The following settings allow you enable these features if your compiler supports
+it. Please note that they come with a performance hit. However, they are
+usually faster than using tools like Valgrind.
+
+-D ENABLE_SANITIZE_ADDRESS=value    # enable Address Sanitizer, value = no (default) or yes
+-D ENABLE_SANITIZE_UNDEFINED=value  # enable Undefined Behaviour Sanitizer, value = no (default) or yes
+-D ENABLE_SANITIZE_THREAD=value     # enable Thread Sanitizer, value = no (default) or yes
+:pre
+
+:line
+
+Code Coverage and Testing :h4,link(testing)
+
+We do extensive regression testing of the LAMMPS code base on a continuous
+basis. Some of the logic to do this has been added to the CMake build so
+developers can run the tests directly on their workstation. 
+
+NOTE: this is incomplete and only represents a small subset of tests that we run
+
+-D ENABLE_TESTING=value               # enable simple run tests of LAMMPS, value = no (default) or yes
+-D LAMMPS_TESTING_SOURCE_DIR=path     # path to lammps-testing repository (option if in custom location)
+-D LAMMPS_TESTING_GIT_TAG=value       # version of lammps-testing repository that should be used, value = master (default) or custom git commit or tag
+:pre
+
+If you enable testing in the CMake build it will create an additional target called "test". You can run them with:
+
+make test
+:pre
+
+The test cases used come from the lammps-testing repository. They are
+derivatives of the examples folder with some modifications to make the run
+faster.
+
+You can also collect code coverage metrics while running the tests by enabling
+coverage support during building.
+
+-D ENABLE_COVERAGE=value  # enable coverage measurements, value = no (default) or yes :pre
+
+This will also add the following targets to generate coverage reports after running the LAMMPS executable:
+
+make test               # run tests first!
+make gen_coverage_html  # generate coverage report in HTML format
+make gen_coverage_xml   # generate coverage report in XML format
+:pre
+
+These reports require GCOVR to be installed. The easiest way to do this to install it via pip:
+
+pip install git+https://github.com/gcovr/gcovr.git :pre
+:pre
diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index e6791de21b..b0bf0c9cd6 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -88,7 +88,7 @@ which GPU hardware to build for.
                           # generic (default) or intel (Intel CPU) or fermi, kepler, cypress (NVIDIA)
 -D GPU_ARCH=value         # primary GPU hardware choice for GPU_API=cuda
                           # value = sm_XX, see below
-                          # default is Cuda-compiler dependent, but typically sm_20
+                          # default is sm_30
 -D CUDPP_OPT=value        # optimization setting for GPU_API=cuda
                           # enables CUDA Performance Primitives Optimizations
                           # value = yes (default) or no
@@ -354,6 +354,9 @@ be installed on your system.
 [CMake build]:
 
 -D MESSAGE_ZMQ=value    # build with ZeroMQ support, value = no (default) or yes
+-D ZMQ_LIBRARY=path     # ZMQ library file (only needed if a custom location)
+-D ZMQ_INCLUDE_DIR=path # ZMQ include directory (only needed if a custom location)
+:pre
 
 [Traditional make]:
 
@@ -366,6 +369,7 @@ simply invoke the lib/message/Install.py script with the specified args:
 make lib-message               # print help message
 make lib-message args="-m -z"  # build with MPI and socket (ZMQ) support
 make lib-message args="-s"     # build as serial lib with no ZMQ support
+:pre
 
 The build should produce two files: lib/message/cslib/src/libmessage.a
 and lib/message/Makefile.lammps.  The latter is copied from an
diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 43274a9606..47341239f7 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -1,4 +1,4 @@
-"Higher level section"_Packages.html - "LAMMPS WWW Site"_lws - "LAMMPS
+tion"_Packages.html - "LAMMPS WWW Site"_lws - "LAMMPS
 Documentation"_ld - "LAMMPS Commands"_lc :c
 
 :link(lws,http://lammps.sandia.gov)
@@ -1191,7 +1191,7 @@ USER-PLUMED package :link(PKG-USER-PLUMED),h4
 The fix plumed command allows you to use the PLUMED free energy plugin
 for molecular dynamics to analyze and bias your LAMMPS trajectory on
 the fly.  The PLUMED library is called from within the LAMMPS input
-script by using the "fix plumed _fix_plumed.html command.
+script by using the "fix plumed"_fix_plumed.html command.
 
 [Authors:] The "PLUMED library"_#PLUMED is written and maintained by
 Massimilliano Bonomi, Giovanni Bussi, Carlo Camiloni and Gareth

From bd87b672327e10c8e1eaa3a99c8628ab0e9091b3 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Fri, 2 Aug 2019 17:35:26 -0400
Subject: [PATCH 649/760] Update false_positives.txt

---
 doc/utils/sphinx-config/false_positives.txt | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 1dea229393..67252659bb 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -2443,6 +2443,8 @@ Salles
 sandia
 Sandia
 sandybrown
+Sanitizer
+sanitizers
 sc
 scafacos
 SCAFACOS

From 91fdd98fbc35f2a078e69551236786610a5190a9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 2 Aug 2019 18:44:40 -0400
Subject: [PATCH 650/760] restore accidentally deleted text

---
 doc/src/Packages_details.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 47341239f7..eead133add 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -1,4 +1,4 @@
-tion"_Packages.html - "LAMMPS WWW Site"_lws - "LAMMPS
+"Higher level section"_Packages.html - "LAMMPS WWW Site"_lws - "LAMMPS
 Documentation"_ld - "LAMMPS Commands"_lc :c
 
 :link(lws,http://lammps.sandia.gov)

From 0774e92ecea9aeaed8a8f0ad1cea7cc635f44224 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 3 Aug 2019 06:40:31 -0400
Subject: [PATCH 651/760] use KIM-API 2.1.2 consistently with CMake and
 conventional build system

---
 lib/kim/Install.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index de22950639..836b5ba205 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -18,7 +18,7 @@ parser = ArgumentParser(prog='Install.py',
 # settings
 
 thisdir = fullpath('.')
-version = "kim-api-2.1.1"
+version = "kim-api-2.1.2"
 
 # help message
 

From faefcc776a70b490ee70c2522c5c2d99c6322ec4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 3 Aug 2019 10:38:41 -0400
Subject: [PATCH 652/760] sched_getaffinity() is a Linux specific system call.
 add preprocessor guards

---
 src/USER-INTEL/verlet_lrt_intel.cpp | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp
index 2b28eea3a2..a3c05c46bc 100644
--- a/src/USER-INTEL/verlet_lrt_intel.cpp
+++ b/src/USER-INTEL/verlet_lrt_intel.cpp
@@ -102,18 +102,20 @@ void VerletLRTIntel::setup(int flag)
   }
 
   #if defined(_LMP_INTEL_LRT_PTHREAD)
+  #if defined(__linux)
   if (comm->me == 0) {
     cpu_set_t cpuset;
     sched_getaffinity(0, sizeof(cpuset), &cpuset);
     int my_cpu_count = CPU_COUNT(&cpuset);
     if (my_cpu_count < comm->nthreads + 1) {
       char str[128];
-      sprintf(str,"Using %d threads per MPI, but only %d core(s) allocated"
-                  " per MPI",
+      sprintf(str,"Using %d threads per MPI rank, but only %d core(s)"
+                  " allocated for each MPI rank",
               comm->nthreads + 1, my_cpu_count);
       error->warning(FLERR, str);
     }
   }
+  #endif
 
   _kspace_ready = 0;
   _kspace_done = 0;

From 5b3423c60eb48444f959fe63d5e03ec6b09c0571 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 3 Aug 2019 11:16:14 -0400
Subject: [PATCH 653/760] tweaks for Linux to Windows cross-compilation

---
 cmake/CMakeLists.txt            | 1 +
 cmake/presets/mingw-cross.cmake | 7 +++----
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 187b41e980..fd4cd51662 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -229,6 +229,7 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
     enable_language(Fortran)
     file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])
     add_library(linalg STATIC ${LAPACK_SOURCES})
+    set(BLAS_LIBRARIES linalg)
     set(LAPACK_LIBRARIES linalg)
   else()
     list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES})
diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake
index b53e5a7b93..2ac24490bc 100644
--- a/cmake/presets/mingw-cross.cmake
+++ b/cmake/presets/mingw-cross.cmake
@@ -3,9 +3,9 @@ set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
                  REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI USER-ATC USER-AWPMD
                  USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION
                  USER-DPD USER-DRUDE USER-EFF USER-FEP USER-INTEL USER-MANIFOLD
-                 USER-MEAMC USER-MESO USER-MISC USER-MOFFF USER-MOLFILE USER-OMP
-                 USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SDPD USER-SMD
-                 USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF)
+                 USER-MEAMC USER-MESO USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE
+                 USER-OMP USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SDPD
+                 USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF)
 
 foreach(PKG ${WIN_PACKAGES})
   set(PKG_${PKG} ON CACHE BOOL "" FORCE)
@@ -14,4 +14,3 @@ endforeach()
 set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE)
 set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE)
 set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE)
-set(INTEL_LRT_MODE "none" CACHE STRING "" FORCE)

From d82ae64d16778523fb0460b4ac3894cf6ffd01dd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 3 Aug 2019 11:16:55 -0400
Subject: [PATCH 654/760] minor tweak for consistency

---
 src/info.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/info.cpp b/src/info.cpp
index 21297c52c6..caa2d6fdd0 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -60,7 +60,7 @@
 #include <sys/utsname.h>
 #endif
 
-#if defined __linux
+#if defined(__linux)
 #include <malloc.h>
 #endif
 

From b65ae605e5d8f6ce7b6225ddbafafc2188f86421 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sat, 3 Aug 2019 15:17:18 -0400
Subject: [PATCH 655/760] Added one-liner for HTML-only docs in Build.txt

---
 doc/src/Build.txt             | 3 ++-
 doc/src/Build_development.txt | 2 +-
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/doc/src/Build.txt b/doc/src/Build.txt
index 50d62ac889..8906549350 100644
--- a/doc/src/Build.txt
+++ b/doc/src/Build.txt
@@ -42,7 +42,8 @@ END_RST -->
 "Optional build settings"_Build_settings.html
 "Include packages in build"_Build_package.html
 "Packages with extra build options"_Build_extras.html
-"Notes for building LAMMPS on Windows"_Build_windows.html  :all(b)
+"Notes for building LAMMPS on Windows"_Build_windows.html
+"Development build options (CMake only)"_Build_development.html  :all(b)
 
 If you have problems building LAMMPS, it is often due to software
 issues on your local machine.  If you can, find a local expert to
diff --git a/doc/src/Build_development.txt b/doc/src/Build_development.txt
index 7ce4b0e8a6..16a3d3d20e 100644
--- a/doc/src/Build_development.txt
+++ b/doc/src/Build_development.txt
@@ -7,7 +7,7 @@ Documentation"_ld - "LAMMPS Commands"_lc :c
 
 :line
 
-Development options (CMake only) :h3
+Development build options (CMake only) :h3
 
 The CMake build of LAMMPS has a few extra options which are useful during
 development,  testing or debugging.

From 58d27403f15fc8e0e92bfa8f73f5665dd08a2753 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 4 Aug 2019 18:28:26 -0400
Subject: [PATCH 656/760] CMake tweaks to improve building LAMMPS for windows
 with mingw on Linux

---
 cmake/CMakeLists.txt            | 29 +++++++++++++++++++++++++----
 cmake/presets/mingw-cross.cmake |  3 +++
 2 files changed, 28 insertions(+), 4 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index fd4cd51662..e961fe25d3 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -133,6 +133,24 @@ foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})
   option(PKG_${PKG} "Build ${PKG} Package" OFF)
 endforeach()
 
+######################################################
+# download and unpack support binaries for compilation
+# of windows binaries.
+######################################################
+if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
+  set(LAMMPS_THIRDPARTY_URL "http://download.lammps.org/thirdparty")
+  file(DOWNLOAD "${LAMMPS_THIRDPARTY_URL}/opencl-win-devel.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/opencl-win-devel.tar.gz"
+          EXPECTED_MD5 2c00364888d5671195598b44c2e0d44d)
+  execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf opencl-win-devel.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+  if(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86")
+    set(OpenCL_LIBRARY "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win32/libOpenCL.dll")
+  elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86_64")
+    set(OpenCL_LIBRARY "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win64/libOpenCL.dll")
+  endif()
+  set(OpenCL_INCLUDE_DIR "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/include")
+endif()
+
+######################################################
 ######################################################
 # packages with special compiler needs or external libs
 ######################################################
@@ -148,6 +166,7 @@ if(PKG_USER-ADIOS)
 endif()
 
 # do MPI detection after language activation, if MPI for these language is required
+set(MPI_CXX_SKIP_MPICXX TRUE)
 find_package(MPI QUIET)
 option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
 if(BUILD_MPI)
@@ -175,11 +194,13 @@ add_definitions(-DLAMMPS_${LAMMPS_SIZES})
 set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_${LAMMPS_SIZES}")
 
 # posix_memalign is not available on Windows
-if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
+if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
+  set(LAMMPS_MEMALIGN "0" CACHE STRING "posix_memalign() is not available on Windows" FORCE)
+else()
   set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Set to 0 to disable")
-  if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0")
-    add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
-  endif()
+endif()
+if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0")
+  add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
 endif()
 
 option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF)
diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake
index 2ac24490bc..fbec42529f 100644
--- a/cmake/presets/mingw-cross.cmake
+++ b/cmake/presets/mingw-cross.cmake
@@ -13,4 +13,7 @@ endforeach()
 
 set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE)
 set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE)
+set(WITH_GZIP ON CACHE BOOL "" FORCE)
+set(WITH_FFMPEG ON CACHE BOOL "" FORCE)
 set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE)
+set(CMAKE_INSTALL_PREFIX "${CMAKE_CURRENT_BINARY_DIR}/lammps-installer")

From f2757eaf4182a883583278295a8961b60b3aebd3 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Mon, 5 Aug 2019 13:58:11 -0400
Subject: [PATCH 657/760] Mention LAMMPS_LIB_SUFFIX in docs

---
 cmake/README.md          | 11 ++++++++++-
 doc/src/Build_basics.txt |  8 ++++++--
 2 files changed, 16 insertions(+), 3 deletions(-)

diff --git a/cmake/README.md b/cmake/README.md
index 95b2dd7447..01b6f6a60e 100644
--- a/cmake/README.md
+++ b/cmake/README.md
@@ -286,7 +286,16 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP
 </tr>
 <tr>
   <td><code>LAMMPS_MACHINE</code></td>
-  <td>allows appending a machine suffix to the generate LAMMPS binary</td>
+  <td>allows appending a machine suffix to the generated LAMMPS binary</td>
+  <td>
+  <dl>
+    <dt>*none*  (default)</dt>
+  </dl>
+  </td>
+</tr>
+<tr>
+  <td><code>LAMMPS_LIB_SUFFIX</code></td>
+  <td>allows appending a suffix to the generated LAMMPS library</td>
   <td>
   <dl>
     <dt>*none*  (default)</dt>
diff --git a/doc/src/Build_basics.txt b/doc/src/Build_basics.txt
index 411e7858ac..04e11009af 100644
--- a/doc/src/Build_basics.txt
+++ b/doc/src/Build_basics.txt
@@ -235,12 +235,16 @@ running LAMMPS from Python via its library interface.
 
 -D BUILD_EXE=value           # yes (default) or no
 -D BUILD_LIB=value           # yes or no (default)
--D BUILD_SHARED_LIBS=value   # yes or no (default) :pre
+-D BUILD_SHARED_LIBS=value   # yes or no (default)
+-D LAMMPS_LIB_SUFFIX=name    # name = mpi, serial, mybox, titan, laptop, etc
+                             # no default value :pre
+
 
 Setting BUILD_EXE=no will not produce an executable.  Setting
 BUILD_LIB=yes will produce a static library named liblammps.a.
 Setting both BUILD_LIB=yes and BUILD_SHARED_LIBS=yes will produce a
-shared library named liblammps.so.
+shared library named liblammps.so. If LAMMPS_LIB_SUFFIX is set the generated
+libraries will be named liblammps_name.a or liblammps_name.so instead.
 
 [Traditional make]:
 

From 51ba9bd52069f34d0c112a1182660192bc81192c Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin <giacomo.fiorin@gmail.com>
Date: Mon, 5 Aug 2019 14:12:38 -0400
Subject: [PATCH 658/760] Bugfix for Colvars library (update to version
 2019-08-05)

Bugfix for group2CenterOnly (coordNum option):
https://github.com/Colvars/colvars/pull/278
---
 lib/colvars/colvaratoms.cpp          |  42 +++++++---
 lib/colvars/colvaratoms.h            |   6 ++
 lib/colvars/colvarcomp.h             |  10 ++-
 lib/colvars/colvarcomp_coordnums.cpp | 117 +++++++++------------------
 lib/colvars/colvars_version.h        |   2 +-
 5 files changed, 80 insertions(+), 97 deletions(-)

diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp
index eeb7985fec..af17d8df66 100644
--- a/lib/colvars/colvaratoms.cpp
+++ b/lib/colvars/colvaratoms.cpp
@@ -178,6 +178,31 @@ int cvm::atom_group::remove_atom(cvm::atom_iter ai)
 }
 
 
+int cvm::atom_group::set_dummy()
+{
+  if (atoms_ids.size() > 0) {
+    return cvm::error("Error: setting group with keyword \""+key+
+                      "\" and name \""+name+"\" as dummy, but it already "
+                      "contains atoms.\n", INPUT_ERROR);
+  }
+  b_dummy = true;
+  return COLVARS_OK;
+}
+
+
+int cvm::atom_group::set_dummy_pos(cvm::atom_pos const &pos)
+{
+  if (b_dummy) {
+    dummy_atom_pos = pos;
+  } else {
+    return cvm::error("Error: setting dummy position for group with keyword \""+
+                      key+"\" and name \""+name+
+                      "\", but it is not dummy.\n", INPUT_ERROR);
+  }
+  return COLVARS_OK;
+}
+
+
 int cvm::atom_group::init()
 {
   if (!key.size()) key = "unnamed";
@@ -469,20 +494,15 @@ int cvm::atom_group::parse(std::string const &group_conf)
   // checks of doubly-counted atoms have been handled by add_atom() already
 
   if (get_keyval(group_conf, "dummyAtom", dummy_atom_pos, cvm::atom_pos())) {
-    b_dummy = true;
-    // note: atoms_ids.size() is used here in lieu of atoms.size(),
-    // which can be empty for scalable groups
-    if (atoms_ids.size()) {
-      cvm::error("Error: cannot set up group \""+
-                 key+"\" as a dummy atom "
-                 "and provide it with atom definitions.\n", INPUT_ERROR);
-    }
+
+    parse_error |= set_dummy();
+    parse_error |= set_dummy_pos(dummy_atom_pos);
+
   } else {
-    b_dummy = false;
 
     if (!(atoms_ids.size())) {
-      cvm::error("Error: no atoms defined for atom group \""+
-                 key+"\".\n", INPUT_ERROR);
+      parse_error |= cvm::error("Error: no atoms defined for atom group \""+
+                                key+"\".\n", INPUT_ERROR);
     }
 
     // whether these atoms will ever receive forces or not
diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h
index 9756e0e364..c8b6ac4541 100644
--- a/lib/colvars/colvaratoms.h
+++ b/lib/colvars/colvaratoms.h
@@ -207,6 +207,12 @@ public:
   /// \brief Remove an atom object from this group
   int remove_atom(cvm::atom_iter ai);
 
+  /// Set this group as a dummy group (no actual atoms)
+  int set_dummy();
+
+  /// If this group is dummy, set the corresponding position
+  int set_dummy_pos(cvm::atom_pos const &pos);
+
   /// \brief Print the updated the total mass and charge of a group.
   /// This is needed in case the hosting MD code has an option to
   /// change atom masses after their initialization.
diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h
index 5e7a91e872..c3c663e357 100644
--- a/lib/colvars/colvarcomp.h
+++ b/lib/colvars/colvarcomp.h
@@ -887,9 +887,8 @@ protected:
   /// Integer exponent of the function denominator
   int ed;
 
-  /// \brief If true, group2 will be treated as a single atom, stored in this
-  /// accessory group
-  cvm::atom_group *group2_center;
+  /// If true, group2 will be treated as a single atom
+  bool b_group2_center_only;
 
   /// Tolerance for the pair list
   cvm::real tolerance;
@@ -941,9 +940,12 @@ public:
                                       bool **pairlist_elem,
                                       cvm::real tolerance);
 
-  /// Main workhorse function
+  /// Workhorse function
   template<int flags> int compute_coordnum();
 
+  /// Workhorse function
+  template<int flags> void main_loop(bool *pairlist_elem);
+
 };
 
 
diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp
index 059b0c825b..b6dd6535ef 100644
--- a/lib/colvars/colvarcomp_coordnums.cpp
+++ b/lib/colvars/colvarcomp_coordnums.cpp
@@ -91,7 +91,7 @@ cvm::real colvar::coordnum::switching_function(cvm::real const &r0,
 
 
 colvar::coordnum::coordnum(std::string const &conf)
-  : cvc(conf), b_anisotropic(false), group2_center(NULL), pairlist(NULL)
+  : cvc(conf), b_anisotropic(false), pairlist(NULL)
 
 {
   function_type = "coordnum";
@@ -156,14 +156,7 @@ colvar::coordnum::coordnum(std::string const &conf)
     cvm::log("Warning: only minimum-image distances are used by this variable.\n");
   }
 
-  bool b_group2_center_only = false;
   get_keyval(conf, "group2CenterOnly", b_group2_center_only, group2->b_dummy);
-  if (b_group2_center_only) {
-    if (!group2_center) {
-      group2_center = new cvm::atom_group();
-      group2_center->add_atom(cvm::atom());
-    }
-  }
 
   get_keyval(conf, "tolerance", tolerance, 0.0);
   if (tolerance > 0) {
@@ -185,7 +178,7 @@ colvar::coordnum::coordnum(std::string const &conf)
 
 
 colvar::coordnum::coordnum()
-  : b_anisotropic(false), group2_center(NULL), pairlist(NULL)
+  : b_anisotropic(false), pairlist(NULL)
 {
   function_type = "coordnum";
   x.type(colvarvalue::type_scalar);
@@ -197,69 +190,60 @@ colvar::coordnum::~coordnum()
   if (pairlist != NULL) {
     delete [] pairlist;
   }
-  if (group2_center != NULL) {
-    delete group2_center;
+}
+
+
+template<int flags> void colvar::coordnum::main_loop(bool **pairlist_elem)
+{
+  if (b_group2_center_only) {
+    cvm::atom group2_com_atom;
+    group2_com_atom.pos = group2->center_of_mass();
+    for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) {
+      x.real_value += switching_function<flags>(r0, r0_vec, en, ed,
+                                                *ai1, group2_com_atom,
+                                                pairlist_elem,
+                                                tolerance);
+    }
+    if (b_group2_center_only) {
+      group2->set_weighted_gradient(group2_com_atom.grad);
+    }
+  } else {
+    for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) {
+      for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) {
+        x.real_value += switching_function<flags>(r0, r0_vec, en, ed,
+                                                  *ai1, *ai2,
+                                                  pairlist_elem,
+                                                  tolerance);
+      }
+    }
   }
 }
 
 
 template<int compute_flags> int colvar::coordnum::compute_coordnum()
 {
-  if (group2_center) {
-    (*group2_center)[0].pos = group2->center_of_mass();
-    group2_center->calc_required_properties();
-  }
-  cvm::atom_group *group2p = group2_center ? group2_center : group2;
-
   bool const use_pairlist = (pairlist != NULL);
   bool const rebuild_pairlist = (pairlist != NULL) &&
     (cvm::step_relative() % pairlist_freq == 0);
 
   bool *pairlist_elem = use_pairlist ? pairlist : NULL;
-  cvm::atom_iter ai1 = group1->begin(), ai2 = group2p->begin();
-  cvm::atom_iter const ai1_end = group1->end();
-  cvm::atom_iter const ai2_end = group2p->end();
 
   if (b_anisotropic) {
 
     if (use_pairlist) {
-
       if (rebuild_pairlist) {
-
         int const flags = compute_flags | ef_anisotropic | ef_use_pairlist |
           ef_rebuild_pairlist;
-        for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) {
-          for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) {
-            x.real_value += switching_function<flags>(r0, r0_vec, en, ed,
-                                                      *ai1, *ai2,
-                                                      &pairlist_elem,
-                                                      tolerance);
-          }
-        }
-
+        main_loop<flags>(&pairlist_elem);
       } else {
-
         int const flags = compute_flags | ef_anisotropic | ef_use_pairlist;
-        for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) {
-          for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) {
-            x.real_value += switching_function<flags>(r0, r0_vec, en, ed,
-                                                      *ai1, *ai2,
-                                                      &pairlist_elem,
-                                                      tolerance);
-          }
-        }
+        main_loop<flags>(&pairlist_elem);
       }
 
-    } else { // if (use_pairlist) {
+    } else {
 
       int const flags = compute_flags | ef_anisotropic;
-      for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) {
-        for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) {
-          x.real_value += switching_function<flags>(r0, r0_vec, en, ed,
-                                                    *ai1, *ai2,
-                                                    NULL, 0.0);
-        }
-      }
+      main_loop<flags>(NULL);
     }
 
   } else {
@@ -267,46 +251,17 @@ template<int compute_flags> int colvar::coordnum::compute_coordnum()
     if (use_pairlist) {
 
       if (rebuild_pairlist) {
-
         int const flags = compute_flags | ef_use_pairlist | ef_rebuild_pairlist;
-        for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) {
-          for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) {
-            x.real_value += switching_function<flags>(r0, r0_vec, en, ed,
-                                                      *ai1, *ai2,
-                                                      &pairlist_elem,
-                                                      tolerance);
-          }
-        }
-
+        main_loop<flags>(&pairlist_elem);
       } else {
-
         int const flags = compute_flags | ef_use_pairlist;
-        for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) {
-          for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) {
-            x.real_value += switching_function<flags>(r0, r0_vec, en, ed,
-                                                      *ai1, *ai2,
-                                                      &pairlist_elem,
-                                                      tolerance);
-          }
-        }
+        main_loop<flags>(&pairlist_elem);
       }
 
-    } else { // if (use_pairlist) {
+    } else {
 
       int const flags = compute_flags;
-      for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) {
-        for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) {
-          x.real_value += switching_function<flags>(r0, r0_vec, en, ed,
-                                                    *ai1, *ai2,
-                                                    NULL, 0.0);
-        }
-      }
-    }
-  }
-
-  if (compute_flags & ef_gradients) {
-    if (group2_center) {
-      group2->set_weighted_gradient((*group2_center)[0].grad);
+      main_loop<flags>(NULL);
     }
   }
 
diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h
index 0f1ee9a0a0..77b3bd7e38 100644
--- a/lib/colvars/colvars_version.h
+++ b/lib/colvars/colvars_version.h
@@ -1,5 +1,5 @@
 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2019-08-01"
+#define COLVARS_VERSION "2019-08-05"
 // This file is part of the Collective Variables module (Colvars).
 // The original version of Colvars and its updates are located at:
 // https://github.com/colvars/colvars

From 97501f0946580b98d50e83b237544fdd7dc79b36 Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin <giacomo.fiorin@gmail.com>
Date: Mon, 5 Aug 2019 14:59:40 -0400
Subject: [PATCH 659/760] Fix typo

---
 lib/colvars/colvarcomp.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h
index c3c663e357..1d95cbe600 100644
--- a/lib/colvars/colvarcomp.h
+++ b/lib/colvars/colvarcomp.h
@@ -944,7 +944,7 @@ public:
   template<int flags> int compute_coordnum();
 
   /// Workhorse function
-  template<int flags> void main_loop(bool *pairlist_elem);
+  template<int flags> void main_loop(bool **pairlist_elem);
 
 };
 

From e39b85b62fd06f25e94ff4e51cf08e453b35ccf1 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Mon, 5 Aug 2019 15:23:57 -0500
Subject: [PATCH 660/760] Update kim query url in docs

---
 doc/src/kim_commands.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt
index 93c4e8c4a8..47beb776a1 100644
--- a/doc/src/kim_commands.txt
+++ b/doc/src/kim_commands.txt
@@ -365,7 +365,7 @@ an array of one or more comma-separated items in brackets.
 The list of supported keywords and the type and format of their values
 depend on the query function used. The current list of query functions
 is available on the OpenKIM webpage at
-"https://openkim.org/doc/repository/kim-query"_https://openkim.org/doc/repository/kim-query.
+"https://openkim.org/doc/usage/kim-query"_https://openkim.org/doc/usage/kim-query.
 
 NOTE: All query functions require the {model} keyword, which identifies
 the IM whose predictions are being queried. This keyword is automatically

From 2092b2c010a8e2bc419e94a8d9b48befc6847852 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 3 Aug 2019 06:47:27 -0400
Subject: [PATCH 661/760] Step version string for stable release

---
 doc/lammps.1       | 2 +-
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/lammps.1 b/doc/lammps.1
index 6539b85af9..46f83698ec 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,4 +1,4 @@
-.TH LAMMPS "2 August 2019" "2019-08-02"
+.TH LAMMPS "6 August 2019" "2019-08-06"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index 85828f1d90..e461e585d9 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="2 Aug 2019 version">
+<META NAME="docnumber" CONTENT="6 Aug 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-2 Aug 2019 version :c,h2
+6 Aug 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index b74aa30172..2154f428c4 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "2 Aug 2019"
+#define LAMMPS_VERSION "6 Aug 2019"

From 3ef93d6e1b97384a5d11b8e1b31ec0114f089974 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 5 Aug 2019 16:59:18 -0400
Subject: [PATCH 662/760] cannot forced enable FFMpeg and gzip on windows yet.

---
 cmake/presets/mingw-cross.cmake | 2 --
 1 file changed, 2 deletions(-)

diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake
index fbec42529f..920b377e48 100644
--- a/cmake/presets/mingw-cross.cmake
+++ b/cmake/presets/mingw-cross.cmake
@@ -13,7 +13,5 @@ endforeach()
 
 set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE)
 set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE)
-set(WITH_GZIP ON CACHE BOOL "" FORCE)
-set(WITH_FFMPEG ON CACHE BOOL "" FORCE)
 set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE)
 set(CMAKE_INSTALL_PREFIX "${CMAKE_CURRENT_BINARY_DIR}/lammps-installer")

From 2d643233549f83b7e4d49712ff8b864d39c163c7 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 5 Aug 2019 17:21:11 -0600
Subject: [PATCH 663/760] fix formatting and augment explanation for bbox
 option

---
 doc/src/replicate.txt | 15 +++++++++------
 1 file changed, 9 insertions(+), 6 deletions(-)

diff --git a/doc/src/replicate.txt b/doc/src/replicate.txt
index 79a481746e..50e6e4c6d2 100644
--- a/doc/src/replicate.txt
+++ b/doc/src/replicate.txt
@@ -14,7 +14,8 @@ replicate nx ny nz {keyword} :pre
 
 nx,ny,nz = replication factors in each dimension :ulb
 optional {keyword} = {bbox} :l
-  {bbox} = only check atoms in replicas that overlap with a processor's sub-domain :ule
+  {bbox} = only check atoms in replicas that overlap with a processor's sub-domain :pre
+:ule
 
 [Examples:]
 
@@ -45,11 +46,13 @@ file that crosses a periodic boundary should be between two atoms with
 image flags that differ by 1.  This will allow the bond to be
 unwrapped appropriately.
 
-The optional keyword {bbox} uses a bounding box to only check atoms
-in replicas that overlap with a processor's sub-domain when assigning
-atoms to processors, and thus can result in substantial speedups for
-calculations using a large number of processors. It does require
-temporarily using more memory.
+The optional keyword {bbox} uses a bounding box to only check atoms in
+replicas that overlap with a processor's sub-domain when assigning
+atoms to processors.  It typically results in a substantial speedup
+when using the replicate command on a large number of processors.  It
+does require temporary use of more memory, specifically that each
+processor can store all atoms in the entire system before it is
+replicated.
 
 [Restrictions:]
 

From 21f3f51ea2a719c9e57bdaf31c34b385c0c4efd4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 2 Aug 2019 10:13:52 -0400
Subject: [PATCH 664/760] better error messages on accessing invalid IDs in
 variable expressions

---
 src/variable.cpp | 65 +++++++++++++++++++++++++++++++++---------------
 1 file changed, 45 insertions(+), 20 deletions(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index 3fffa11d5e..1093ce9066 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -18,6 +18,7 @@
 #include <cstring>
 #include <cctype>
 #include <unistd.h>
+#include <string>
 #include "universe.h"
 #include "atom.h"
 #include "update.h"
@@ -1302,8 +1303,12 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
         if (word[0] == 'C') lowercase = 0;
 
         int icompute = modify->find_compute(word+2);
-        if (icompute < 0)
-          print_var_error(FLERR,"Invalid compute ID in variable formula",ivar);
+        if (icompute < 0) {
+          std::string mesg = "Invalid compute ID '";
+          mesg += (word+2);
+          mesg += "' in variable formula";
+          print_var_error(FLERR,mesg.c_str(),ivar);
+        }
         Compute *compute = modify->compute[icompute];
 
         // parse zero or one or two trailing brackets
@@ -1604,9 +1609,10 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
 
         int ifix = modify->find_fix(word+2);
         if (ifix < 0) {
-          char msg[128];
-          snprintf(msg,128,"Invalid fix ID '%s' in variable formula",word+2);
-          print_var_error(FLERR,msg,ivar);
+          std::string mesg = "Invalid fix ID '";
+          mesg += (word+2);
+          mesg += "' in variable formula";
+          print_var_error(FLERR,mesg.c_str(),ivar);
         }
         Fix *fix = modify->fix[ifix];
 
@@ -3792,8 +3798,12 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
   // group to operate on
 
   int igroup = group->find(args[0]);
-  if (igroup == -1)
-    print_var_error(FLERR,"Group ID in variable formula does not exist",ivar);
+  if (igroup == -1) {
+    std::string mesg = "Group ID '";
+    mesg += args[0];
+    mesg += "' in variable formula does not exist";
+    print_var_error(FLERR,mesg.c_str(),ivar);
+  }
 
   // match word to group function
 
@@ -4001,8 +4011,12 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
 int Variable::region_function(char *id, int ivar)
 {
   int iregion = domain->find_region(id);
-  if (iregion == -1)
-    print_var_error(FLERR,"Region ID in variable formula does not exist",ivar);
+  if (iregion == -1) {
+    std::string mesg = "Region ID '";
+    mesg += id;
+    mesg += "' in variable formula does not exist";
+    print_var_error(FLERR,mesg.c_str(),ivar);
+  }
 
   // init region in case sub-regions have been deleted
 
@@ -4080,9 +4094,10 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
 
       int icompute = modify->find_compute(&args[0][2]);
       if (icompute < 0) {
-        char msg[128];
-        snprintf(msg,128,"Invalid compute ID '%s' in variable formula",word+2);
-        print_var_error(FLERR,msg,ivar);
+        std::string mesg = "Invalid compute ID '";
+        mesg += (args[0]+2);
+        mesg += "' in variable formula";
+        print_var_error(FLERR,mesg.c_str(),ivar);
       }
       compute = modify->compute[icompute];
       if (index == 0 && compute->vector_flag) {
@@ -4123,13 +4138,20 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
       } else index = 0;
 
       int ifix = modify->find_fix(&args[0][2]);
-      if (ifix < 0)
-        print_var_error(FLERR,"Invalid fix ID in variable formula",ivar);
+      if (ifix < 0) {
+        std::string mesg = "Invalid fix ID '";
+        mesg += (args[0]+2);
+        mesg += "' in variable formula";
+        print_var_error(FLERR,mesg.c_str(),ivar);
+      }
       fix = modify->fix[ifix];
       if (index == 0 && fix->vector_flag) {
-        if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
-          print_var_error(FLERR,"Fix in variable not computed at "
-                          "compatible time",ivar);
+        if (update->whichflag > 0 && update->ntimestep % fix->global_freq) {
+          std::string mesg = "Fix with ID '";
+          mesg += (args[0]+2);
+          mesg += "' in variable formula not computed at compatible time";
+          print_var_error(FLERR,mesg.c_str(),ivar);
+        }
         nvec = fix->size_vector;
         nstride = 1;
       } else if (index && fix->array_flag) {
@@ -4336,9 +4358,12 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
       print_var_error(FLERR,"Invalid special function in variable formula",ivar);
 
     int ivar = find(args[0]);
-    if (ivar < 0)
-      print_var_error(FLERR,"Variable ID in "
-                      "variable formula does not exist",ivar);
+    if (ivar < 0) {
+      std::string mesg = "Variable ID '";
+      mesg += args[0];
+      mesg += "' in variable formula does not exist";
+      print_var_error(FLERR,mesg.c_str(),ivar);
+    }
 
     // SCALARFILE has single current value, read next one
     // save value in tree or on argstack

From 71ce1c20274d373b4312171d8f4ef95921a16a7c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 5 Aug 2019 23:25:06 -0400
Subject: [PATCH 665/760] use cube() and square() from math_special.h instead
 of pow(x,3.0) and pow(x,2.0)

---
 src/MANYBODY/pair_tersoff.cpp     | 8 +++++---
 src/MANYBODY/pair_tersoff_mod.cpp | 8 +++++---
 src/MANYBODY/pair_tersoff_zbl.cpp | 6 ++++--
 3 files changed, 14 insertions(+), 8 deletions(-)

diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp
index 62c74576e0..5f53760e71 100644
--- a/src/MANYBODY/pair_tersoff.cpp
+++ b/src/MANYBODY/pair_tersoff.cpp
@@ -30,9 +30,11 @@
 #include "error.h"
 
 #include "math_const.h"
+#include "math_special.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
+using namespace MathSpecial;
 
 #define MAXLINE 1024
 #define DELTA 4
@@ -604,7 +606,7 @@ double PairTersoff::zeta(Param *param, double rsqij, double rsqik,
   costheta = (delrij[0]*delrik[0] + delrij[1]*delrik[1] +
               delrij[2]*delrik[2]) / (rij*rik);
 
-  if (param->powermint == 3) arg = pow(param->lam3 * (rij-rik),3.0);
+  if (param->powermint == 3) arg = cube(param->lam3 * (rij-rik));
   else arg = param->lam3 * (rij-rik);
 
   if (arg > 69.0776) ex_delr = 1.e30;
@@ -744,7 +746,7 @@ void PairTersoff::ters_zetaterm_d(double prefactor,
 
   fc = ters_fc(rik,param);
   dfc = ters_fc_d(rik,param);
-  if (param->powermint == 3) tmp = pow(param->lam3 * (rij-rik),3.0);
+  if (param->powermint == 3) tmp = cube(param->lam3 * (rij-rik));
   else tmp = param->lam3 * (rij-rik);
 
   if (tmp > 69.0776) ex_delr = 1.e30;
@@ -752,7 +754,7 @@ void PairTersoff::ters_zetaterm_d(double prefactor,
   else ex_delr = exp(tmp);
 
   if (param->powermint == 3)
-    ex_delr_d = 3.0*pow(param->lam3,3.0) * pow(rij-rik,2.0)*ex_delr;
+    ex_delr_d = 3.0*cube(param->lam3) * square(rij-rik)*ex_delr;
   else ex_delr_d = param->lam3 * ex_delr;
 
   cos_theta = vec3_dot(rij_hat,rik_hat);
diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp
index 698dd8fa03..9d4bdb7fd0 100644
--- a/src/MANYBODY/pair_tersoff_mod.cpp
+++ b/src/MANYBODY/pair_tersoff_mod.cpp
@@ -25,11 +25,13 @@
 #include "force.h"
 #include "comm.h"
 #include "math_const.h"
+#include "math_special.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
+using namespace MathSpecial;
 
 #define MAXLINE 1024
 #define DELTA 4
@@ -241,7 +243,7 @@ double PairTersoffMOD::zeta(Param *param, double rsqij, double rsqik,
   costheta = (delrij[0]*delrik[0] + delrij[1]*delrik[1] +
               delrij[2]*delrik[2]) / (rij*rik);
 
-  if (param->powermint == 3) arg = pow(param->lam3 * (rij-rik),3.0);
+  if (param->powermint == 3) arg = cube(param->lam3 * (rij-rik));
   else arg = param->lam3 * (rij-rik);
 
   if (arg > 69.0776) ex_delr = 1.e30;
@@ -314,7 +316,7 @@ void PairTersoffMOD::ters_zetaterm_d(double prefactor,
 
   fc = ters_fc(rik,param);
   dfc = ters_fc_d(rik,param);
-  if (param->powermint == 3) tmp = pow(param->lam3 * (rij-rik),3.0);
+  if (param->powermint == 3) tmp = cube(param->lam3 * (rij-rik));
   else tmp = param->lam3 * (rij-rik);
 
   if (tmp > 69.0776) ex_delr = 1.e30;
@@ -322,7 +324,7 @@ void PairTersoffMOD::ters_zetaterm_d(double prefactor,
   else ex_delr = exp(tmp);
 
   if (param->powermint == 3)
-    ex_delr_d = 3.0*pow(param->lam3,3.0) * pow(rij-rik,2.0)*ex_delr;
+    ex_delr_d = 3.0*cube(param->lam3) * square(rij-rik)*ex_delr;
   else ex_delr_d = param->lam3 * ex_delr;
 
   cos_theta = vec3_dot(rij_hat,rik_hat);
diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp
index ab06e6ec31..d5e3fb1b0f 100644
--- a/src/MANYBODY/pair_tersoff_zbl.cpp
+++ b/src/MANYBODY/pair_tersoff_zbl.cpp
@@ -28,9 +28,11 @@
 #include "memory.h"
 #include "error.h"
 #include "math_const.h"
+#include "math_special.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
+using namespace MathSpecial;
 
 #define MAXLINE 1024
 #define DELTA 4
@@ -226,7 +228,7 @@ void PairTersoffZBL::repulsive(Param *param, double rsq, double &fforce,
 
   // ZBL repulsive portion
 
-  double esq = pow(global_e,2.0);
+  double esq = square(global_e);
   double a_ij = (0.8854*global_a_0) /
     (pow(param->Z_i,0.23) + pow(param->Z_j,0.23));
   double premult = (param->Z_i * param->Z_j * esq)/(4.0*MY_PI*global_epsilon_0);
@@ -286,5 +288,5 @@ double PairTersoffZBL::F_fermi(double r, Param *param)
 double PairTersoffZBL::F_fermi_d(double r, Param *param)
 {
   return param->ZBLexpscale*exp(-param->ZBLexpscale*(r-param->ZBLcut)) /
-    pow(1.0 + exp(-param->ZBLexpscale*(r-param->ZBLcut)),2.0);
+    square(1.0 + exp(-param->ZBLexpscale*(r-param->ZBLcut)));
 }

From 4a55e9dd0c860e8c1f420eb274ea3fc91d6ff498 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 6 Aug 2019 07:28:00 -0400
Subject: [PATCH 666/760] fix inconsistent enumerator bug in fix ave/histo vs
 fix ave/histo/weight

---
 src/fix_ave_histo_weight.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp
index 1f0d282e5d..f4ff0ae55f 100644
--- a/src/fix_ave_histo_weight.cpp
+++ b/src/fix_ave_histo_weight.cpp
@@ -33,7 +33,7 @@ using namespace FixConst;
 enum{X,V,F,COMPUTE,FIX,VARIABLE};
 enum{ONE,RUNNING};
 enum{SCALAR,VECTOR,WINDOW};
-enum{GLOBAL,PERATOM,LOCAL};
+enum{DEFAULT,GLOBAL,PERATOM,LOCAL};
 enum{IGNORE,END,EXTRA};
 enum{SINGLE,VALUE};
 

From 59046e7444d709b7bf8f70c1f1ca890c93162975 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 6 Aug 2019 08:52:54 -0400
Subject: [PATCH 667/760] step version number for stable release

---
 doc/lammps.1       | 2 +-
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/lammps.1 b/doc/lammps.1
index 46f83698ec..ac19749dd6 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,4 +1,4 @@
-.TH LAMMPS "6 August 2019" "2019-08-06"
+.TH LAMMPS "7 August 2019" "2019-08-07"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index e461e585d9..c63137ef6f 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="6 Aug 2019 version">
+<META NAME="docnumber" CONTENT="7 Aug 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-6 Aug 2019 version :c,h2
+7 Aug 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index 2154f428c4..7387a3a1a4 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "6 Aug 2019"
+#define LAMMPS_VERSION "7 Aug 2019"

From 131c5aadd2d938d9ef1e541ff452169b9a315292 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= <erozic@zoho.eu>
Date: Wed, 7 Aug 2019 19:16:54 +0200
Subject: [PATCH 668/760] Error/warning tweaks

---
 src/USER-MISC/pair_cosine_squared.cpp | 4 ++--
 src/USER-MISC/pair_cosine_squared.h   | 5 +++++
 2 files changed, 7 insertions(+), 2 deletions(-)

diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp
index 67cefd894b..4c8d738cee 100644
--- a/src/USER-MISC/pair_cosine_squared.cpp
+++ b/src/USER-MISC/pair_cosine_squared.cpp
@@ -154,10 +154,10 @@ void PairCosineSquared::coeff(int narg, char **arg)
   }
 
   if (cut_one < sigma_one) {
-    error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff < sigma)");
+    error->all(FLERR, "Incorrect args for pair coefficients (cutoff < sigma)");
   } else if (cut_one == sigma_one) {
     if (wca_one == 0) {
-      error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff = sigma w/o wca)");
+      error->all(FLERR, "Incorrect args for pair coefficients (cutoff = sigma w/o wca)");
     } else {
       error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)");
     }
diff --git a/src/USER-MISC/pair_cosine_squared.h b/src/USER-MISC/pair_cosine_squared.h
index 8c294e0d36..a638270e68 100644
--- a/src/USER-MISC/pair_cosine_squared.h
+++ b/src/USER-MISC/pair_cosine_squared.h
@@ -91,5 +91,10 @@ W: pair_modify shift/tail is meaningless for pair_style cosine/squared
 This style by definition gets to zero at cutoff distance, so there is nothing
 to shift and there is no tail contribution
 
+W: Cosine/squared set to WCA only (cutoff = sigma)
+
+If cutoff is equal to sigma (minimum) then this pair style basically
+degenerates/reverts to only WCA. This is for convenience.
+
 */
 

From 8619462b3b5e9f0ef7ea9917f318646703efda72 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 7 Aug 2019 16:14:22 -0500
Subject: [PATCH 669/760] Added logs for examples/kim

---
 .../kim/log.7Aug19.in.kim-ex.melt.clang.1     | 107 +++++++++++++++
 .../kim/log.7Aug19.in.kim-ex.melt.clang.4     | 113 ++++++++++++++++
 .../log.7Aug19.in.kim-pm-query.melt.clang.1   | 124 ++++++++++++++++++
 .../log.7Aug19.in.kim-pm-query.melt.clang.4   | 124 ++++++++++++++++++
 .../kim/log.7Aug19.in.kim-pm.melt.clang.1     | 118 +++++++++++++++++
 .../kim/log.7Aug19.in.kim-pm.melt.clang.4     | 118 +++++++++++++++++
 .../kim/log.7Aug19.in.kim-sm.melt.clang.1     |  71 ++++++++++
 .../kim/log.7Aug19.in.kim-sm.melt.clang.4     |  60 +++++++++
 .../kim/log.7Aug19.in.lammps.melt.clang.1     |  92 +++++++++++++
 .../kim/log.7Aug19.in.lammps.melt.clang.4     |  92 +++++++++++++
 10 files changed, 1019 insertions(+)
 create mode 100644 examples/kim/log.7Aug19.in.kim-ex.melt.clang.1
 create mode 100644 examples/kim/log.7Aug19.in.kim-ex.melt.clang.4
 create mode 100644 examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1
 create mode 100644 examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4
 create mode 100644 examples/kim/log.7Aug19.in.kim-pm.melt.clang.1
 create mode 100644 examples/kim/log.7Aug19.in.kim-pm.melt.clang.4
 create mode 100644 examples/kim/log.7Aug19.in.kim-sm.melt.clang.1
 create mode 100644 examples/kim/log.7Aug19.in.kim-sm.melt.clang.4
 create mode 100644 examples/kim/log.7Aug19.in.lammps.melt.clang.1
 create mode 100644 examples/kim/log.7Aug19.in.lammps.melt.clang.4

diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1
new file mode 100644
index 0000000000..17fa1bc534
--- /dev/null
+++ b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1
@@ -0,0 +1,107 @@
+LAMMPS (7 Aug 2019)
+# 3d Lennard-Jones melt
+#
+# This example requires that the example models provided with
+# the kim-api package are installed.  see the ./lib/kim/README or
+# ./lib/kim/Install.py files for details on how to install these
+# example models.
+#
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	xx equal 20*1
+variable	yy equal 20*$y
+variable	yy equal 20*1
+variable	zz equal 20*$z
+variable	zz equal 20*1
+
+kim_init	LennardJones_Ar real
+#=== BEGIN kim-init ==========================================
+units real
+#=== END kim-init ============================================
+
+
+lattice		fcc 4.4300
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+region		box block 0 20 0 ${yy} 0 ${zz}
+region		box block 0 20 0 20 0 ${zz}
+region		box block 0 20 0 20 0 20
+create_box	1 box
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 32000 atoms
+  create_atoms CPU = 0.004321 secs
+
+kim_interactions Ar
+#=== BEGIN kim_interactions ==================================
+pair_style kim LennardJones_Ar
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
+pair_coeff * * Ar 
+#=== END kim_interactions ====================================
+
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 8.45
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : real
+  Current step  : 0
+  Time step     : 1
+Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    145069.63            0    164146.22    128015.94 
+     100    95.179703    154939.42            0    164017.94    131602.75 
+Loop time of 3.48256 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 2.481 ns/day, 9.674 hours/ns, 28.715 timesteps/s
+98.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.0502     | 3.0502     | 3.0502     |   0.0 | 87.59
+Neigh   | 0.3646     | 0.3646     | 0.3646     |   0.0 | 10.47
+Comm    | 0.01783    | 0.01783    | 0.01783    |   0.0 |  0.51
+Output  | 6.8e-05    | 6.8e-05    | 6.8e-05    |   0.0 |  0.00
+Modify  | 0.034349   | 0.034349   | 0.034349   |   0.0 |  0.99
+Other   |            | 0.01547    |            |       |  0.44
+
+Nlocal:    32000 ave 32000 max 32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    19911 ave 19911 max 19911 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 4253750
+Ave neighs/atom = 132.93
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4
new file mode 100644
index 0000000000..8e076815fc
--- /dev/null
+++ b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4
@@ -0,0 +1,113 @@
+LAMMPS (7 Aug 2019)
+# 3d Lennard-Jones melt
+#
+# This example requires that the example models provided with
+# the kim-api package are installed.  see the ./lib/kim/README or
+# ./lib/kim/Install.py files for details on how to install these
+# example models.
+#
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	xx equal 20*1
+variable	yy equal 20*$y
+variable	yy equal 20*1
+variable	zz equal 20*$z
+variable	zz equal 20*1
+
+kim_init	LennardJones_Ar real
+#=== BEGIN kim-init ==========================================
+units real
+#=== END kim-init ============================================
+
+
+lattice		fcc 4.4300
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+region		box block 0 20 0 ${yy} 0 ${zz}
+region		box block 0 20 0 20 0 ${zz}
+region		box block 0 20 0 20 0 20
+create_box	1 box
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 32000 atoms
+  create_atoms CPU = 0.000989 secs
+
+kim_interactions Ar
+#=== BEGIN kim_interactions ==================================
+pair_style kim LennardJones_Ar
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
+pair_coeff * * Ar 
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
+#=== END kim_interactions ====================================
+
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
+WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
+WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 8.45
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : real
+  Current step  : 0
+  Time step     : 1
+Per MPI rank memory allocation (min/avg/max) = 9.791 | 9.791 | 9.791 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    145069.63            0    164146.22    128015.94 
+     100    95.179703    154939.42            0    164017.94    131602.75 
+Loop time of 0.924494 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 9.346 ns/day, 2.568 hours/ns, 108.167 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.76434    | 0.76847    | 0.77207    |   0.3 | 83.12
+Neigh   | 0.09089    | 0.094446   | 0.099911   |   1.1 | 10.22
+Comm    | 0.038599   | 0.044759   | 0.051381   |   2.1 |  4.84
+Output  | 3.5e-05    | 4e-05      | 4.9e-05    |   0.0 |  0.00
+Modify  | 0.009396   | 0.009685   | 0.009941   |   0.2 |  1.05
+Other   |            | 0.00709    |            |       |  0.77
+
+Nlocal:    8000 ave 8018 max 7967 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Nghost:    9131 ave 9164 max 9113 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+
+Total # of neighbors = 4253750
+Ave neighs/atom = 132.93
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1
new file mode 100644
index 0000000000..1ca44c98ef
--- /dev/null
+++ b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1
@@ -0,0 +1,124 @@
+LAMMPS (7 Aug 2019)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Portable Model (PM)
+# SW_StillingerWeber_1985_Si__MO_405512056662_005
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+#
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	xx equal 20*1
+variable	yy equal 20*$y
+variable	yy equal 20*1
+variable	zz equal 20*$z
+variable	zz equal 20*1
+
+kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+#=== BEGIN kim-init ==========================================
+units real
+#=== END kim-init ============================================
+
+kim_query       a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
+#=== BEGIN kim-query =========================================
+variable a0 string 4.146581932902336
+#=== END kim-query ===========================================
+
+
+lattice		fcc ${a0}
+lattice		fcc 4.146581932902336
+Lattice spacing in x,y,z = 4.14658 4.14658 4.14658
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+region		box block 0 20 0 ${yy} 0 ${zz}
+region		box block 0 20 0 20 0 ${zz}
+region		box block 0 20 0 20 0 20
+create_box	1 box
+Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 32000 atoms
+  create_atoms CPU = 0.005415 secs
+
+kim_interactions Si
+#=== BEGIN kim_interactions ==================================
+pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+pair_coeff * * Si 
+#=== END kim_interactions ====================================
+
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.07118
+  ghost atom cutoff = 4.07118
+  binsize = 2.03559, bins = 41 41 41
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 4.07118
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : real
+  Current step  : 0
+  Time step     : 1
+Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -126084.25            0   -107007.66    1528.8768 
+     100    94.450495   -116016.03            0   -107007.07    2282.2685 
+Loop time of 74.6055 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 0.116 ns/day, 207.238 hours/ns, 1.340 timesteps/s
+98.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 74.446     | 74.446     | 74.446     |   0.0 | 99.79
+Neigh   | 0.096611   | 0.096611   | 0.096611   |   0.0 |  0.13
+Comm    | 0.014594   | 0.014594   | 0.014594   |   0.0 |  0.02
+Output  | 7.9e-05    | 7.9e-05    | 7.9e-05    |   0.0 |  0.00
+Modify  | 0.03454    | 0.03454    | 0.03454    |   0.0 |  0.05
+Other   |            | 0.01396    |            |       |  0.02
+
+Nlocal:    32000 ave 32000 max 32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    9667 ave 9667 max 9667 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  450192 ave 450192 max 450192 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 450192
+Ave neighs/atom = 14.0685
+Neighbor list builds = 3
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:01:16
diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4
new file mode 100644
index 0000000000..8c4148ce15
--- /dev/null
+++ b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4
@@ -0,0 +1,124 @@
+LAMMPS (7 Aug 2019)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Portable Model (PM)
+# SW_StillingerWeber_1985_Si__MO_405512056662_005
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+#
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	xx equal 20*1
+variable	yy equal 20*$y
+variable	yy equal 20*1
+variable	zz equal 20*$z
+variable	zz equal 20*1
+
+kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+#=== BEGIN kim-init ==========================================
+units real
+#=== END kim-init ============================================
+
+kim_query       a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
+#=== BEGIN kim-query =========================================
+variable a0 string 4.146581932902336
+#=== END kim-query ===========================================
+
+
+lattice		fcc ${a0}
+lattice		fcc 4.146581932902336
+Lattice spacing in x,y,z = 4.14658 4.14658 4.14658
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+region		box block 0 20 0 ${yy} 0 ${zz}
+region		box block 0 20 0 20 0 ${zz}
+region		box block 0 20 0 20 0 20
+create_box	1 box
+Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 32000 atoms
+  create_atoms CPU = 0.000946 secs
+
+kim_interactions Si
+#=== BEGIN kim_interactions ==================================
+pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+pair_coeff * * Si 
+#=== END kim_interactions ====================================
+
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.07118
+  ghost atom cutoff = 4.07118
+  binsize = 2.03559, bins = 41 41 41
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 4.07118
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : real
+  Current step  : 0
+  Time step     : 1
+Per MPI rank memory allocation (min/avg/max) = 3.489 | 3.489 | 3.489 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -126084.25            0   -107007.66    1528.8768 
+     100    94.450495   -116016.03            0   -107007.07    2282.2685 
+Loop time of 19.0792 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 0.453 ns/day, 52.998 hours/ns, 5.241 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 18.78      | 18.855     | 18.937     |   1.5 | 98.83
+Neigh   | 0.026047   | 0.026274   | 0.0266     |   0.1 |  0.14
+Comm    | 0.09039    | 0.17196    | 0.24675    |  15.9 |  0.90
+Output  | 3.9e-05    | 4.975e-05  | 6.1e-05    |   0.0 |  0.00
+Modify  | 0.015667   | 0.015819   | 0.016008   |   0.1 |  0.08
+Other   |            | 0.01008    |            |       |  0.05
+
+Nlocal:    8000 ave 8029 max 7968 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Nghost:    4259 ave 4303 max 4202 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  112548 ave 113091 max 111995 min
+Histogram: 1 0 0 1 0 0 0 1 0 1
+
+Total # of neighbors = 450192
+Ave neighs/atom = 14.0685
+Neighbor list builds = 3
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:20
diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1
new file mode 100644
index 0000000000..f5845d7fc4
--- /dev/null
+++ b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1
@@ -0,0 +1,118 @@
+LAMMPS (7 Aug 2019)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Portable Model (PM)
+# SW_StillingerWeber_1985_Si__MO_405512056662_005
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+#
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	xx equal 20*1
+variable	yy equal 20*$y
+variable	yy equal 20*1
+variable	zz equal 20*$z
+variable	zz equal 20*1
+
+kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+#=== BEGIN kim-init ==========================================
+units real
+#=== END kim-init ============================================
+
+
+lattice		fcc 4.4300
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+region		box block 0 20 0 ${yy} 0 ${zz}
+region		box block 0 20 0 20 0 ${zz}
+region		box block 0 20 0 20 0 20
+create_box	1 box
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 32000 atoms
+  create_atoms CPU = 0.003591 secs
+
+kim_interactions Si
+#=== BEGIN kim_interactions ==================================
+pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+pair_coeff * * Si 
+#=== END kim_interactions ====================================
+
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.07118
+  ghost atom cutoff = 4.07118
+  binsize = 2.03559, bins = 44 44 44
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 4.07118
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : real
+  Current step  : 0
+  Time step     : 1
+Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -85249.847            0   -66173.259   -33302.387 
+     100    253.43357    -90346.68            0   -66173.441   -14888.698 
+Loop time of 74.248 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 0.116 ns/day, 206.244 hours/ns, 1.347 timesteps/s
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 74.118     | 74.118     | 74.118     |   0.0 | 99.83
+Neigh   | 0.069623   | 0.069623   | 0.069623   |   0.0 |  0.09
+Comm    | 0.0137     | 0.0137     | 0.0137     |   0.0 |  0.02
+Output  | 7.6e-05    | 7.6e-05    | 7.6e-05    |   0.0 |  0.00
+Modify  | 0.031883   | 0.031883   | 0.031883   |   0.0 |  0.04
+Other   |            | 0.01433    |            |       |  0.02
+
+Nlocal:    32000 ave 32000 max 32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    7760 ave 7760 max 7760 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  402352 ave 402352 max 402352 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 402352
+Ave neighs/atom = 12.5735
+Neighbor list builds = 4
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:01:14
diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4
new file mode 100644
index 0000000000..0b4632b999
--- /dev/null
+++ b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4
@@ -0,0 +1,118 @@
+LAMMPS (7 Aug 2019)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Portable Model (PM)
+# SW_StillingerWeber_1985_Si__MO_405512056662_005
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+#
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	xx equal 20*1
+variable	yy equal 20*$y
+variable	yy equal 20*1
+variable	zz equal 20*$z
+variable	zz equal 20*1
+
+kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+#=== BEGIN kim-init ==========================================
+units real
+#=== END kim-init ============================================
+
+
+lattice		fcc 4.4300
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+region		box block 0 20 0 ${yy} 0 ${zz}
+region		box block 0 20 0 20 0 ${zz}
+region		box block 0 20 0 20 0 20
+create_box	1 box
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 32000 atoms
+  create_atoms CPU = 0.000997 secs
+
+kim_interactions Si
+#=== BEGIN kim_interactions ==================================
+pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+pair_coeff * * Si 
+#=== END kim_interactions ====================================
+
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.07118
+  ghost atom cutoff = 4.07118
+  binsize = 2.03559, bins = 44 44 44
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 4.07118
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : real
+  Current step  : 0
+  Time step     : 1
+Per MPI rank memory allocation (min/avg/max) = 3.517 | 3.517 | 3.517 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -85249.847            0   -66173.259   -33302.387 
+     100    253.43357    -90346.68            0   -66173.441   -14888.698 
+Loop time of 19.0287 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 0.454 ns/day, 52.857 hours/ns, 5.255 timesteps/s
+99.1% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 18.81      | 18.838     | 18.883     |   0.6 | 99.00
+Neigh   | 0.018598   | 0.01914    | 0.020732   |   0.7 |  0.10
+Comm    | 0.10341    | 0.1475     | 0.17393    |   7.1 |  0.78
+Output  | 6e-05      | 6.225e-05  | 6.7e-05    |   0.0 |  0.00
+Modify  | 0.014839   | 0.014925   | 0.015047   |   0.1 |  0.08
+Other   |            | 0.008997   |            |       |  0.05
+
+Nlocal:    8000 ave 8014 max 7988 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+Nghost:    3374.75 ave 3389 max 3361 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  100588 ave 100856 max 100392 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+
+Total # of neighbors = 402352
+Ave neighs/atom = 12.5735
+Neighbor list builds = 4
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:19
diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1
new file mode 100644
index 0000000000..1b77e58a3a
--- /dev/null
+++ b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1
@@ -0,0 +1,71 @@
+LAMMPS (7 Aug 2019)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Simulator Model (PM)
+# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# See https://openkim.org/doc/obtaining-models for alternative options.
+#
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	xx equal 20*1
+variable	yy equal 20*$y
+variable	yy equal 20*1
+variable	zz equal 20*$z
+variable	zz equal 20*1
+
+kim_init	Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
+#=== BEGIN kim-init ==========================================
+# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# For Simulator             : LAMMPS 28 Feb 2019
+# Running on                : LAMMPS 7 Aug 2019
+#
+units real
+atom_style charge
+neigh_modify one 4000
+#=== END kim-init ============================================
+
+
+lattice		fcc 4.4300
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+region		box block 0 20 0 ${yy} 0 ${zz}
+region		box block 0 20 0 20 0 ${zz}
+region		box block 0 20 0 20 0 20
+create_box	1 box
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 32000 atoms
+  create_atoms CPU = 0.003447 secs
+
+kim_interactions O
+#=== BEGIN kim_interactions ==================================
+pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100
+ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262)
+Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100
+--------------------------------------------------------------------------
+Primary job  terminated normally, but 1 process returned
+a non-zero exit code. Per user-direction, the job has been aborted.
+--------------------------------------------------------------------------
+--------------------------------------------------------------------------
+mpirun detected that one or more processes exited with non-zero status, thus causing
+the job to be terminated. The first process to do so was:
+
+  Process name: [[33054,1],0]
+  Exit code:    1
+--------------------------------------------------------------------------
diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4
new file mode 100644
index 0000000000..72b62beffb
--- /dev/null
+++ b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4
@@ -0,0 +1,60 @@
+LAMMPS (7 Aug 2019)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Simulator Model (PM)
+# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# See https://openkim.org/doc/obtaining-models for alternative options.
+#
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	xx equal 20*1
+variable	yy equal 20*$y
+variable	yy equal 20*1
+variable	zz equal 20*$z
+variable	zz equal 20*1
+
+kim_init	Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
+#=== BEGIN kim-init ==========================================
+# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# For Simulator             : LAMMPS 28 Feb 2019
+# Running on                : LAMMPS 7 Aug 2019
+#
+units real
+atom_style charge
+neigh_modify one 4000
+#=== END kim-init ============================================
+
+
+lattice		fcc 4.4300
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+region		box block 0 20 0 ${yy} 0 ${zz}
+region		box block 0 20 0 20 0 ${zz}
+region		box block 0 20 0 20 0 20
+create_box	1 box
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 32000 atoms
+  create_atoms CPU = 0.001307 secs
+
+kim_interactions O
+#=== BEGIN kim_interactions ==================================
+pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100
+ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262)
+Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100
diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.1 b/examples/kim/log.7Aug19.in.lammps.melt.clang.1
new file mode 100644
index 0000000000..f697504777
--- /dev/null
+++ b/examples/kim/log.7Aug19.in.lammps.melt.clang.1
@@ -0,0 +1,92 @@
+LAMMPS (7 Aug 2019)
+# 3d Lennard-Jones melt
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	xx equal 20*1
+variable	yy equal 20*$y
+variable	yy equal 20*1
+variable	zz equal 20*$z
+variable	zz equal 20*1
+
+units		real
+
+lattice		fcc 4.4300
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+region		box block 0 20 0 ${yy} 0 ${zz}
+region		box block 0 20 0 20 0 ${zz}
+region		box block 0 20 0 20 0 20
+create_box	1 box
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 32000 atoms
+  create_atoms CPU = 0.003037 secs
+
+pair_style	lj/cut 8.1500
+pair_coeff	1 1 0.0104 3.4000
+
+#pair_style      kim LennardJones_Ar
+#pair_coeff      * * Ar
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : real
+  Current step  : 0
+  Time step     : 1
+Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    25367.408    6750.7421 
+     100    98.747096    15900.676            0    25319.465    10184.453 
+Loop time of 2.43768 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 3.544 ns/day, 6.771 hours/ns, 41.023 timesteps/s
+97.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.1895     | 2.1895     | 2.1895     |   0.0 | 89.82
+Neigh   | 0.17546    | 0.17546    | 0.17546    |   0.0 |  7.20
+Comm    | 0.021001   | 0.021001   | 0.021001   |   0.0 |  0.86
+Output  | 7.9e-05    | 7.9e-05    | 7.9e-05    |   0.0 |  0.00
+Modify  | 0.034253   | 0.034253   | 0.034253   |   0.0 |  1.41
+Other   |            | 0.01735    |            |       |  0.71
+
+Nlocal:    32000 ave 32000 max 32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    19911 ave 19911 max 19911 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    1.96027e+06 ave 1.96027e+06 max 1.96027e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1960266
+Ave neighs/atom = 61.2583
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.4 b/examples/kim/log.7Aug19.in.lammps.melt.clang.4
new file mode 100644
index 0000000000..2d25348b06
--- /dev/null
+++ b/examples/kim/log.7Aug19.in.lammps.melt.clang.4
@@ -0,0 +1,92 @@
+LAMMPS (7 Aug 2019)
+# 3d Lennard-Jones melt
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable	xx equal 20*$x
+variable	xx equal 20*1
+variable	yy equal 20*$y
+variable	yy equal 20*1
+variable	zz equal 20*$z
+variable	zz equal 20*1
+
+units		real
+
+lattice		fcc 4.4300
+Lattice spacing in x,y,z = 4.43 4.43 4.43
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+region		box block 0 20 0 ${yy} 0 ${zz}
+region		box block 0 20 0 20 0 ${zz}
+region		box block 0 20 0 20 0 20
+create_box	1 box
+Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 32000 atoms
+  create_atoms CPU = 0.001194 secs
+
+pair_style	lj/cut 8.1500
+pair_coeff	1 1 0.0104 3.4000
+
+#pair_style      kim LennardJones_Ar
+#pair_coeff      * * Ar
+
+mass		1 39.95
+velocity	all create 200.0 232345 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run 		100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : real
+  Current step  : 0
+  Time step     : 1
+Per MPI rank memory allocation (min/avg/max) = 7.633 | 7.633 | 7.633 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    25367.408    6750.7421 
+     100    98.747096    15900.676            0    25319.465    10184.453 
+Loop time of 0.726239 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 11.897 ns/day, 2.017 hours/ns, 137.696 timesteps/s
+98.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.57617    | 0.5835     | 0.59084    |   0.9 | 80.34
+Neigh   | 0.046682   | 0.047783   | 0.048641   |   0.3 |  6.58
+Comm    | 0.065469   | 0.071509   | 0.07899    |   2.3 |  9.85
+Output  | 3.9e-05    | 4.6e-05    | 6.1e-05    |   0.0 |  0.01
+Modify  | 0.013205   | 0.01363    | 0.014044   |   0.3 |  1.88
+Other   |            | 0.009775   |            |       |  1.35
+
+Nlocal:    8000 ave 8012 max 7989 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+Nghost:    9131 ave 9142 max 9119 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs:    490066 ave 491443 max 489273 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 1960266
+Ave neighs/atom = 61.2583
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:00

From 838238b1ca80f44ea8cfd90e30b39a888c5f2077 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= <erozic@zoho.eu>
Date: Thu, 8 Aug 2019 00:38:41 +0200
Subject: [PATCH 670/760] documentation

---
 doc/src/Commands_pair.txt                  |   1 +
 doc/src/Eqs/pair_cosine_squared.jpg        | Bin 0 -> 8949 bytes
 doc/src/Eqs/pair_cosine_squared.tex        |  16 ++++
 doc/src/Eqs/pair_cosine_squared_wca.jpg    | Bin 0 -> 6780 bytes
 doc/src/Eqs/pair_cosine_squared_wca.tex    |  11 +++
 doc/src/JPG/pair_cosine_squared_graphs.jpg | Bin 0 -> 29869 bytes
 doc/src/lammps.book                        |   1 +
 doc/src/pair_cosine_squared.txt            |  95 +++++++++++++++++++++
 doc/src/pair_style.txt                     |   1 +
 doc/src/pairs.txt                          |   1 +
 10 files changed, 126 insertions(+)
 create mode 100644 doc/src/Eqs/pair_cosine_squared.jpg
 create mode 100644 doc/src/Eqs/pair_cosine_squared.tex
 create mode 100644 doc/src/Eqs/pair_cosine_squared_wca.jpg
 create mode 100644 doc/src/Eqs/pair_cosine_squared_wca.tex
 create mode 100644 doc/src/JPG/pair_cosine_squared_graphs.jpg
 create mode 100644 doc/src/pair_cosine_squared.txt

diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt
index 6077fad8ec..47d4c40d8e 100644
--- a/doc/src/Commands_pair.txt
+++ b/doc/src/Commands_pair.txt
@@ -65,6 +65,7 @@ OPT.
 "colloid (go)"_pair_colloid.html,
 "comb (o)"_pair_comb.html,
 "comb3"_pair_comb.html,
+"cosine/squared"_pair_cosine_squared.html,
 "coul/cut (gko)"_pair_coul.html,
 "coul/cut/soft (o)"_pair_fep_soft.html,
 "coul/debye (gko)"_pair_coul.html,
diff --git a/doc/src/Eqs/pair_cosine_squared.jpg b/doc/src/Eqs/pair_cosine_squared.jpg
new file mode 100644
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diff --git a/doc/src/Eqs/pair_cosine_squared.tex b/doc/src/Eqs/pair_cosine_squared.tex
new file mode 100644
index 0000000000..96ac6a305e
--- /dev/null
+++ b/doc/src/Eqs/pair_cosine_squared.tex
@@ -0,0 +1,16 @@
+\documentclass[12pt]{article}
+
+\usepackage{amsmath}
+
+\begin{document}
+
+\begin{align*}
+E = 
+\begin{cases}
+-\epsilon& \quad r < \sigma \\
+-\epsilon\cos\left(\frac{\pi\left(r - \sigma\right)}{2\left(r_c - \sigma\right)}\right)&\quad \sigma \leq r < r_c \\
+0& \quad r \geq r_c
+\end{cases}
+\end{align*}
+
+\end{document}
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diff --git a/doc/src/Eqs/pair_cosine_squared_wca.tex b/doc/src/Eqs/pair_cosine_squared_wca.tex
new file mode 100644
index 0000000000..c086be9306
--- /dev/null
+++ b/doc/src/Eqs/pair_cosine_squared_wca.tex
@@ -0,0 +1,11 @@
+\documentstyle[12pt]{article}
+
+\begin{document}
+
+$$
+ E = \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - 
+                       2\left(\frac{\sigma}{r}\right)^6 + 1\right]
+                       , \quad r < \sigma
+$$
+
+\end{document}
diff --git a/doc/src/JPG/pair_cosine_squared_graphs.jpg b/doc/src/JPG/pair_cosine_squared_graphs.jpg
new file mode 100644
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literal 0
HcmV?d00001

diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index ef5a4275df..3c856bde19 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -569,6 +569,7 @@ pair_charmm.html
 pair_class2.html
 pair_colloid.html
 pair_comb.html
+pair_cosine_squared.html
 pair_coul.html
 pair_coul_diel.html
 pair_coul_shield.html
diff --git a/doc/src/pair_cosine_squared.txt b/doc/src/pair_cosine_squared.txt
new file mode 100644
index 0000000000..ee629d867f
--- /dev/null
+++ b/doc/src/pair_cosine_squared.txt
@@ -0,0 +1,95 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+pair_style cosine/squared command :h3
+
+[Syntax:]
+
+pair_style cosine/squared cutoff :pre
+
+cutoff = global cutoff for cosine-squared interactions (distance units) :ul
+
+pair_coeff i j eps sigma
+pair_coeff i j eps sigma cutoff
+pair_coeff i j eps sigma wca
+pair_coeff i j eps sigma cutoff wca :pre
+
+i,j = a particle type
+eps = interaction strength, i.e. the depth of the potential minimum (energy units)
+sigma = distance of the potential minimum from 0
+cutoff = the cutoff distance for this pair type, if different from global (distance units)
+wca = if specified a Weeks-Chandler-Andersen potential (with eps strength and minimum at sigma) is added, otherwise not :ul
+
+[Examples:]
+
+pair_style cosine/squared 3.0
+pair_coeff * * 1.0 1.3
+pair_coeff 1 3 1.0 1.3 2.0
+pair_coeff 1 3 1.0 1.3 wca
+pair_coeff 1 3 1.0 1.3 2.0 wca :pre
+
+[Description:]
+
+Style {cosine/squared} computes a potential of the form
+
+:c,image(Eqs/pair_cosine_squared.jpg)
+
+between two point particles, where (sigma, -epsilon) is the location of the (rightmost) minimum of the potential, as explained in the syntax section above.
+
+This potential was first used in \[1\] for a coarse-grained lipid membrane model.
+It is generally very useful as a non-specific interaction potential because it is fully adjustable in depth and width while joining the minimum at (sigma, -epsilon) and zero at (cutoff, 0) smoothly, requiring no shifting and causing no related artifacts, tail energy calculations etc. This evidently requires {cutoff} to be larger than {sigma}.
+
+If the {wca} option is used then a Weeks-Chandler-Andersen potential \[2\] is added to the above specified cosine-squared potential, specifically the following:
+
+:c,image(Eqs/pair_cosine_squared_wca.jpg)
+
+In this case, and this case only, the {sigma} parameter can be equal to {cutoff} (sigma = cutoff) which will result in ONLY the WCA potential being used (and print a warning), so the minimum will be attained at (sigma, 0). This is a convenience feature that enables a purely repulsive potential to be used without a need to define an additional pair style and use the hybrid styles.
+
+The energy and force of this pair style for parameters epsilon = 1.0, sigma = 1.0, cutoff = 2.5, with and without the WCA potential, are shown in the graphs below:
+
+:c,image(JPG/pair_cosine_squared_graphs.jpg)
+
+:line
+
+There are currently no accelerated versions of this potential, although this should be relatively easy to implement on the basis of the code for the accelerated versions of similar styles (e.g. lj/cut) and anyone needing them is encouraged to do so.
+
+:line
+
+[Mixing, shift, table, tail correction, restart, rRESPA info]:
+
+Mixing is not supported for this style.
+
+The {shift}, {table} and {tail} options are not relevant for this style.
+
+This pair style writes its information to "binary restart
+files"_restart.html, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+
+These pair styles can only be used via the {pair} keyword of the
+"run_style respa"_run_style.html command.  They do not support the
+{inner}, {middle}, {outer} keywords.
+
+:line
+
+[Restrictions:]
+
+The {cosine/squared} style is part of the "USER-MISC" package. It is only
+enabled if LAMMPS is build with that package.  See the "Build
+package"_Build_package.html doc page for more info.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html,
+"pair_style lj/cut"_pair_lj.html
+
+[Default:] none
+
+:link(CKD,http://doi.org/10.1103/PhysRevE.72.011506)
+\[1\] "Cooke, Kremer and Deserno, Phys. Rev. E, 72, 011506 (2005)"_CKD
+:link(WCA,http://doi.org/10.1063/1.1674820)
+\[2\] "Weeks, Chandler and Andersen, J. Chem. Phys., 54, 5237 (1971)"_WCA
diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt
index 8a35e5a467..1b8e6d46ec 100644
--- a/doc/src/pair_style.txt
+++ b/doc/src/pair_style.txt
@@ -129,6 +129,7 @@ accelerated styles exist.
 "colloid"_pair_colloid.html - integrated colloidal potential
 "comb"_pair_comb.html - charge-optimized many-body (COMB) potential
 "comb3"_pair_comb.html - charge-optimized many-body (COMB3) potential
+"cosine/squared"_pair_cosine_squared.html - Cooke-Kremer-Deserno membrane model potential
 "coul/cut"_pair_coul.html - cutoff Coulombic potential
 "coul/cut/soft"_pair_fep_soft.html - Coulombic potential with a soft core
 "coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index 2f63f18bad..f36a87dea3 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -24,6 +24,7 @@ Pair Styles :h1
    pair_class2
    pair_colloid
    pair_comb
+   pair_cosine_squared
    pair_coul
    pair_coul_diel
    pair_coul_shield

From d90d2316d1061230145b37ff61322b4b7f5945da Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 9 Aug 2019 11:11:48 -0400
Subject: [PATCH 671/760] small tweak on include file list

---
 src/USER-MISC/pair_cosine_squared.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp
index 4c8d738cee..8307f0715e 100644
--- a/src/USER-MISC/pair_cosine_squared.cpp
+++ b/src/USER-MISC/pair_cosine_squared.cpp
@@ -14,11 +14,10 @@
    Contributing authors: Eugen Rozic (University College London)
 ------------------------------------------------------------------------- */
 
+#include "pair_cosine_squared.h"
 #include <cmath>
-#include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "pair_cosine_squared.h"
 #include "atom.h"
 #include "comm.h"
 #include "force.h"

From 11f1ba220b9bb1fa33e4f125a8b0f8a1ae521670 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 9 Aug 2019 15:30:55 -0400
Subject: [PATCH 672/760] fix typo

---
 doc/src/fix.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/fix.txt b/doc/src/fix.txt
index 409fde3503..e5036d5a73 100644
--- a/doc/src/fix.txt
+++ b/doc/src/fix.txt
@@ -244,7 +244,7 @@ accelerated styles exist.
 "mscg"_fix_mscg.html - apply MSCG method for force-matching to generate coarse grain models
 "msst"_fix_msst.html - multi-scale shock technique (MSST) integration
 "mvv/dpd"_fix_mvv_dpd.html - DPD using the modified velocity-Verlet integration algorithm
-"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algrithm
+"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algorithm
 "mvv/tdpd"_fix_mvv_dpd.html - constant temperature DPD using the modified velocity-Verlet algorithm
 "neb"_fix_neb.html - nudged elastic band (NEB) spring forces
 "nph"_fix_nh.html - constant NPH time integration via Nose/Hoover

From 5f442d7b641cb697681ce70751be905b0d481afb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 9 Aug 2019 15:31:22 -0400
Subject: [PATCH 673/760] add a couple of false positives

---
 doc/utils/sphinx-config/false_positives.txt | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 67252659bb..1d836c9235 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -421,6 +421,7 @@ coreshell
 cornflowerblue
 cornsilk
 corotate
+corotation
 corotational
 correlator
 cosineshifted
@@ -2991,6 +2992,7 @@ Waltham
 wavepacket
 wB
 Wbody
+wca
 webpage
 Weckner
 WeinanE

From 18725ce060d122622f78e44e6f87070ac8f3d1ee Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 9 Aug 2019 15:42:32 -0400
Subject: [PATCH 674/760] reformat documentation to match typical LAMMPS
 conventions, change links

---
 doc/src/pair_cosine_squared.txt             | 41 ++++++++++++++-------
 doc/utils/sphinx-config/false_positives.txt |  1 +
 2 files changed, 28 insertions(+), 14 deletions(-)

diff --git a/doc/src/pair_cosine_squared.txt b/doc/src/pair_cosine_squared.txt
index ee629d867f..f60e33f70d 100644
--- a/doc/src/pair_cosine_squared.txt
+++ b/doc/src/pair_cosine_squared.txt
@@ -39,27 +39,39 @@ Style {cosine/squared} computes a potential of the form
 
 :c,image(Eqs/pair_cosine_squared.jpg)
 
-between two point particles, where (sigma, -epsilon) is the location of the (rightmost) minimum of the potential, as explained in the syntax section above.
+between two point particles, where (sigma, -epsilon) is the location of
+the (rightmost) minimum of the potential, as explained in the syntax
+section above.
 
-This potential was first used in \[1\] for a coarse-grained lipid membrane model.
-It is generally very useful as a non-specific interaction potential because it is fully adjustable in depth and width while joining the minimum at (sigma, -epsilon) and zero at (cutoff, 0) smoothly, requiring no shifting and causing no related artifacts, tail energy calculations etc. This evidently requires {cutoff} to be larger than {sigma}.
+This potential was first used in (Cooke)_#CKD for a coarse-grained lipid
+membrane model.  It is generally very useful as a non-specific
+interaction potential because it is fully adjustable in depth and width
+while joining the minimum at (sigma, -epsilon) and zero at (cutoff, 0)
+smoothly, requiring no shifting and causing no related artifacts, tail
+energy calculations etc. This evidently requires {cutoff} to be larger
+than {sigma}.
 
-If the {wca} option is used then a Weeks-Chandler-Andersen potential \[2\] is added to the above specified cosine-squared potential, specifically the following:
+If the {wca} option is used then a Weeks-Chandler-Andersen potential
+(Weeks)_#WCA is added to the above specified cosine-squared potential,
+specifically the following:
 
 :c,image(Eqs/pair_cosine_squared_wca.jpg)
 
-In this case, and this case only, the {sigma} parameter can be equal to {cutoff} (sigma = cutoff) which will result in ONLY the WCA potential being used (and print a warning), so the minimum will be attained at (sigma, 0). This is a convenience feature that enables a purely repulsive potential to be used without a need to define an additional pair style and use the hybrid styles.
+In this case, and this case only, the {sigma} parameter can be equal to
+{cutoff} (sigma = cutoff) which will result in ONLY the WCA potential
+being used (and print a warning), so the minimum will be attained at
+(sigma, 0). This is a convenience feature that enables a purely
+repulsive potential to be used without a need to define an additional
+pair style and use the hybrid styles.
 
-The energy and force of this pair style for parameters epsilon = 1.0, sigma = 1.0, cutoff = 2.5, with and without the WCA potential, are shown in the graphs below:
+The energy and force of this pair style for parameters epsilon = 1.0,
+sigma = 1.0, cutoff = 2.5, with and without the WCA potential, are shown
+in the graphs below:
 
 :c,image(JPG/pair_cosine_squared_graphs.jpg)
 
 :line
 
-There are currently no accelerated versions of this potential, although this should be relatively easy to implement on the basis of the code for the accelerated versions of similar styles (e.g. lj/cut) and anyone needing them is encouraged to do so.
-
-:line
-
 [Mixing, shift, table, tail correction, restart, rRESPA info]:
 
 Mixing is not supported for this style.
@@ -89,7 +101,8 @@ package"_Build_package.html doc page for more info.
 
 [Default:] none
 
-:link(CKD,http://doi.org/10.1103/PhysRevE.72.011506)
-\[1\] "Cooke, Kremer and Deserno, Phys. Rev. E, 72, 011506 (2005)"_CKD
-:link(WCA,http://doi.org/10.1063/1.1674820)
-\[2\] "Weeks, Chandler and Andersen, J. Chem. Phys., 54, 5237 (1971)"_WCA
+:link(CKD)
+[(Cooke)] "Cooke, Kremer and Deserno, Phys. Rev. E, 72, 011506 (2005)"
+
+:link(WCA)
+[(Weeks)] "Weeks, Chandler and Andersen, J. Chem. Phys., 54, 5237 (1971)"
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 1d836c9235..a829060bfe 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -356,6 +356,7 @@ Cii
 Cij
 cis
 civ
+CKD
 Clang
 clearstore
 Cleary

From 42239bf480fa02e3c173fb7298577883345d7368 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 9 Aug 2019 15:51:49 -0400
Subject: [PATCH 675/760] update USER-MISC README

---
 src/USER-MISC/README | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index 59ea453058..592e38697d 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -69,6 +69,7 @@ improper_style ring, Georgios Vogiatzis, gvog at chemeng.ntua.gr, 25 May 12
 improper_style distance, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
 pair_style agni, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 16
 pair_style buck/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
+pair_style cosine/squared, Eugen Rozic, eugen.rozic.17 at ucl.ac.uk, 9 Aug 19
 pair_style coul/diel, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11
 pair_style coul/shield, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18
 pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11

From fa6cf0fa8fd93f0794463d7bd5e8066e7b6cfd40 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 9 Aug 2019 16:00:02 -0400
Subject: [PATCH 676/760] reduce compiler warnings

---
 src/USER-MISC/pair_cosine_squared.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp
index 8307f0715e..4544a6db43 100644
--- a/src/USER-MISC/pair_cosine_squared.cpp
+++ b/src/USER-MISC/pair_cosine_squared.cpp
@@ -453,8 +453,8 @@ void PairCosineSquared::compute(int eflag, int vflag)
    it is called only if rsq < cutsq[itype][jtype], no need to check that
 ------------------------------------------------------------------------- */
 
-double PairCosineSquared::single(int i, int j, int itype, int jtype, double rsq,
-                         double factor_coul, double factor_lj,
+double PairCosineSquared::single(int /* i */, int /* j */, int itype, int jtype, double rsq,
+                         double /* factor_coul */, double factor_lj,
                          double &fforce)
 {
   double r, r2inv, r6inv, cosone, force, energy;

From ff09c191493a1ebd6ec87159c25d1ab64749c8e7 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= <erozic@zoho.eu>
Date: Tue, 13 Aug 2019 00:10:50 +0200
Subject: [PATCH 677/760] documentation for fix_wall_region morse

---
 doc/src/fix_wall_region.txt | 30 +++++++++++++++++++++---------
 1 file changed, 21 insertions(+), 9 deletions(-)

diff --git a/doc/src/fix_wall_region.txt b/doc/src/fix_wall_region.txt
index 559a2f0d89..2ae73e8217 100644
--- a/doc/src/fix_wall_region.txt
+++ b/doc/src/fix_wall_region.txt
@@ -10,19 +10,23 @@ fix wall/region command :h3
 
 [Syntax:]
 
-fix ID group-ID wall/region region-ID style epsilon sigma cutoff :pre
+fix ID group-ID wall/region region-ID style epsilon sigma cutoff args ... :pre
 
-ID, group-ID are documented in "fix"_fix.html command
-wall/region = style name of this fix command
-region-ID = region whose boundary will act as wall
-style = {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic}
-epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
-sigma = size factor for wall-particle interaction (distance units)
-cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :ul
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+wall/region = style name of this fix command :l
+region-ID = region whose boundary will act as wall :l
+style = {lj93} or {lj126} or {lj1043} or {morse} or {colloid} or {harmonic} :l
+epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) :l
+sigma = size factor for wall-particle interaction (distance units) :l
+cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :l
+args = :l
+  alpha (width parameter), if style = {morse}
+  {none}, if style = {lj93/lj126/lj1043/colloid/harmonic} :pre
 
 [Examples:]
 
-fix wall all wall/region mySphere lj93 1.0 1.0 2.5 :pre
+fix wall all wall/region mySphere lj93 1.0 1.0 2.5
+fix wall all wall/region box_top morse 1.0 1.0 3.0 1.5 :pre
 
 [Description:]
 
@@ -116,6 +120,12 @@ For style {wall/lj1043}, the energy E is given by the 10/4/3 potential:
 
 :c,image(Eqs/fix_wall_lj1043.jpg)
 
+for style {wall/morse}, the energy E is given by the Morse potential:
+
+:c,image(Eqs/pair_morse.jpg)
+
+where {r_0 = sigma} and {D_0 = epsilon}.
+
 For style {colloid}, the energy E is given by an integrated form of
 the "pair_style colloid"_pair_colloid.html potential:
 
@@ -179,7 +189,9 @@ option for this fix.
 
 "fix wall/lj93"_fix_wall.html,
 "fix wall/lj126"_fix_wall.html,
+"fix wall/lj1043"_fix_wall.html,
 "fix wall/colloid"_fix_wall.html,
+"fix wall/harmonic"_fix_wall.html,
 "fix wall/gran"_fix_wall_gran.html
 
 [Default:] none

From 47533bc5260c7959c15393e0ec66d466ed0267a6 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= <erozic@zoho.eu>
Date: Tue, 13 Aug 2019 00:31:03 +0200
Subject: [PATCH 678/760] Update fix_wall_region.txt

---
 doc/src/fix_wall_region.txt | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/doc/src/fix_wall_region.txt b/doc/src/fix_wall_region.txt
index 2ae73e8217..8d3b6aebae 100644
--- a/doc/src/fix_wall_region.txt
+++ b/doc/src/fix_wall_region.txt
@@ -22,6 +22,7 @@ cutoff = distance from wall at which wall-particle interaction is cut off (dista
 args = :l
   alpha (width parameter), if style = {morse}
   {none}, if style = {lj93/lj126/lj1043/colloid/harmonic} :pre
+:ule
 
 [Examples:]
 
@@ -120,7 +121,7 @@ For style {wall/lj1043}, the energy E is given by the 10/4/3 potential:
 
 :c,image(Eqs/fix_wall_lj1043.jpg)
 
-for style {wall/morse}, the energy E is given by the Morse potential:
+For style {wall/morse}, the energy E is given by the Morse potential:
 
 :c,image(Eqs/pair_morse.jpg)
 

From e4e2342641a42dea2eec7c941f8f3d45c4fff525 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 13 Aug 2019 11:01:14 -0400
Subject: [PATCH 679/760] no need to include mpi.h in headers that include
 pointers.h (directly or indirectly)

---
 src/comm_tiled.h | 1 -
 src/irregular.h  | 1 -
 src/rcb.h        | 1 -
 src/read_dump.h  | 1 -
 4 files changed, 4 deletions(-)

diff --git a/src/comm_tiled.h b/src/comm_tiled.h
index 4ceba44d4c..679be195aa 100644
--- a/src/comm_tiled.h
+++ b/src/comm_tiled.h
@@ -14,7 +14,6 @@
 #ifndef LMP_COMM_TILED_H
 #define LMP_COMM_TILED_H
 
-#include <mpi.h>
 #include "comm.h"
 
 namespace LAMMPS_NS {
diff --git a/src/irregular.h b/src/irregular.h
index 7a3613b4e1..01fe40c46b 100644
--- a/src/irregular.h
+++ b/src/irregular.h
@@ -14,7 +14,6 @@
 #ifndef LMP_IRREGULAR_H
 #define LMP_IRREGULAR_H
 
-#include <mpi.h>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/rcb.h b/src/rcb.h
index f65ee2388a..555c4142b5 100644
--- a/src/rcb.h
+++ b/src/rcb.h
@@ -14,7 +14,6 @@
 #ifndef LAMMPS_RCB_H
 #define LAMMPS_RCB_H
 
-#include <mpi.h>
 #include "pointers.h"
 
 namespace LAMMPS_NS {
diff --git a/src/read_dump.h b/src/read_dump.h
index 6fb4f11ed1..66c05cc445 100644
--- a/src/read_dump.h
+++ b/src/read_dump.h
@@ -22,7 +22,6 @@ CommandStyle(read_dump,ReadDump)
 #ifndef LMP_READ_DUMP_H
 #define LMP_READ_DUMP_H
 
-#include <mpi.h>
 #include "pointers.h"
 
 namespace LAMMPS_NS {

From 259176c590f241445d13ffe011143fed9f41f00a Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Wed, 14 Aug 2019 17:16:10 -0600
Subject: [PATCH 680/760] Add user-agent setting to kim_query curl command

---
 src/KIM/kim_query.cpp | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index cddc81c333..8ceefeceaf 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -64,6 +64,8 @@
 #include "input.h"
 #include "modify.h"
 #include "variable.h"
+#include "version.h"
+#include "info.h"
 #include "fix_store_kim.h"
 
 #if defined(LMP_KIM_CURL)
@@ -242,6 +244,10 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
       curl_easy_setopt(handle, CURLOPT_SSL_VERIFYPEER, 0L);
       curl_easy_setopt(handle, CURLOPT_SSL_VERIFYHOST, 0L);
 #endif
+      std::string user_agent = std::string("kim_query--LAMMPS/")
+                               + LAMMPS_VERSION
+                               + " (" + Info::get_os_info() + ")";
+      curl_easy_setopt(handle, CURLOPT_USERAGENT, user_agent.c_str());
 
       curl_easy_setopt(handle, CURLOPT_URL, url.c_str());
       curl_easy_setopt(handle, CURLOPT_FOLLOWLOCATION, 1L);

From edbd525bcb19ac1bce446eaf056ff4354268b2d2 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Wed, 14 Aug 2019 17:16:43 -0600
Subject: [PATCH 681/760] cmake: install chain.x as well

---
 cmake/CMakeLists.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index e961fe25d3..91fb930be2 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -589,6 +589,7 @@ if(BUILD_TOOLS)
     enable_language(Fortran)
     add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f)
     target_link_libraries(chain.x ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
+    install(TARGETS chain.x DESTINATION ${CMAKE_INSTALL_BINDIR})
   endif()
 
   enable_language(C)

From cd77f71e99aefa5bd57ffc91bc36de26f390af6b Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Thu, 15 Aug 2019 12:56:15 -0600
Subject: [PATCH 682/760] cmake: add version check for kim-api

---
 cmake/Modules/FindKIM-API.cmake  | 28 +++++++++++++++++++++++++++-
 cmake/Modules/Packages/KIM.cmake |  4 ++--
 2 files changed, 29 insertions(+), 3 deletions(-)

diff --git a/cmake/Modules/FindKIM-API.cmake b/cmake/Modules/FindKIM-API.cmake
index 5108b0f98c..4185d1ac5a 100644
--- a/cmake/Modules/FindKIM-API.cmake
+++ b/cmake/Modules/FindKIM-API.cmake
@@ -37,6 +37,26 @@
 # KIM-API-CMAKE_Fortran_COMPILER
 #
 
+function(_KIMAPI_GET_VERSION _OUT_ver _version_hdr)
+  if(NOT EXISTS ${_version_hdr})
+    message(FATAL_ERROR "Header file ${_version_hdr} not found (check value of KIM-API_INCLUDE_DIR)")
+  endif()
+  foreach(_var KIM_VERSION_MAJOR KIM_VERSION_MINOR KIM_VERSION_PATCH)  
+    file(STRINGS ${_version_hdr} _contents REGEX "#define ${_var}[ \t]+")
+    if(_contents)
+      string(REGEX REPLACE ".*#define ${_var}[ \t]+([0-9.]+).*" "\\1" _${_var} "${_contents}")
+      if(NOT ${_${_var}})
+        message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, got empty return!")
+      elseif(NOT ${_${_var}} MATCHES "^[0-9]+$")
+        message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, excepted a number but got ${_${_var}}!")
+      endif()
+    else()
+      message(FATAL_ERROR "No ${_var} line found in include file ${_version_hdr}")
+    endif()
+  endforeach()
+  set(${_OUT_ver} ${_KIM_VERSION_MAJOR}.${_KIM_VERSION_MINOR}.${_KIM_VERSION_PATCH} PARENT_SCOPE)
+endfunction()
+
 if(KIM-API_FIND_QUIETLY)
   set(REQ_OR_QUI "QUIET")
 else()
@@ -54,6 +74,12 @@ if(KIM-API_FOUND)
   pkg_get_variable(KIM-API_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER)
 endif()
 
+if(KIM-API_INCLUDEDIR)
+  _KIMAPI_GET_VERSION(KIM-API_VERSION ${KIM-API_INCLUDEDIR}/KIM_Version.h)
+else()
+  set(KIM-API_VERSION 0)
+endif()
+
 # handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE
 # if all listed variables are TRUE
-find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES)
+find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES VERSION_VAR KIM-API_VERSION)
diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
index 31586bfbe0..259d8f057c 100644
--- a/cmake/Modules/Packages/KIM.cmake
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -5,7 +5,7 @@ if(PKG_KIM)
     list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES})
     add_definitions(-DLMP_KIM_CURL)
   endif()
-  find_package(KIM-API QUIET)
+  find_package(KIM-API 2.1 QUIET)
   if(KIM-API_FOUND)
     set(DOWNLOAD_KIM_DEFAULT OFF)
   else()
@@ -42,7 +42,7 @@ if(PKG_KIM)
     set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})
     list(APPEND LAMMPS_DEPS kim_build)
   else()
-    find_package(KIM-API REQUIRED)
+    find_package(KIM-API 2.1 REQUIRED)
   endif()
   list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}")
   include_directories(${KIM-API_INCLUDE_DIRS})

From 578bcf0fb0d22842f360352acd0f2d696bde8822 Mon Sep 17 00:00:00 2001
From: "Dan S. Bolintineanu" <dsbolin@sandia.gov>
Date: Fri, 16 Aug 2019 01:19:08 -0600
Subject: [PATCH 683/760] Fixes normal force calculation bug in fix wall
 granular, allows twisting to be used without rolling in fix/wall/gran

---
 src/GRANULAR/fix_wall_gran.cpp | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index 8513fc702b..15c8c7519c 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -1149,11 +1149,11 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz,
   else{
     knfac = E; //Hooke
     a = sqrt(dR);
+    Fne = knfac*delta;
     if (normal_model != HOOKE) {
       Fne *= a;
       knfac *= a;
     }
-    Fne = knfac*delta;
     if (normal_model == DMT)
       Fne -= 4*MY_PI*normal_coeffs[3]*Reff;
   }
@@ -1294,10 +1294,12 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz,
   // rolling resistance
   //****************************************
 
-  if (roll_model != ROLL_NONE) {
+  if (roll_model != ROLL_NONE || twist_model != NONE) {
     relrot1 = omega[0];
     relrot2 = omega[1];
     relrot3 = omega[2];
+  }
+  if (roll_model != ROLL_NONE){
 
     // rolling velocity, see eq. 31 of Wang et al, Particuology v 23, p 49 (2015)
     // This is different from the Marshall papers,

From 42711245a2a8601ed8efeb59b8be2e060992861f Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Fri, 16 Aug 2019 10:08:23 -0600
Subject: [PATCH 684/760] bump kim-api to 2.1.3

---
 cmake/Modules/Packages/KIM.cmake | 4 ++--
 lib/kim/Install.py               | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
index 31586bfbe0..43f95125c8 100644
--- a/cmake/Modules/Packages/KIM.cmake
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -28,8 +28,8 @@ if(PKG_KIM)
       message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler")
     endif()
     ExternalProject_Add(kim_build
-      URL https://s3.openkim.org/kim-api/kim-api-2.1.2.txz
-      URL_MD5 6ac52e14ef52967fc7858220b208cba5
+      URL https://s3.openkim.org/kim-api/kim-api-2.1.3.txz
+      URL_MD5 6ee829a1bbba5f8b9874c88c4c4ebff8
       BINARY_DIR build
       CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
                  -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index 836b5ba205..2a70a720af 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -18,7 +18,7 @@ parser = ArgumentParser(prog='Install.py',
 # settings
 
 thisdir = fullpath('.')
-version = "kim-api-2.1.2"
+version = "kim-api-2.1.3"
 
 # help message
 

From 379fa2214711cff4f0531dcf2b8d61c34109aee5 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Fri, 16 Aug 2019 10:30:09 -0600
Subject: [PATCH 685/760] FindKIM-API.cmake: address Ryan's comments

---
 cmake/Modules/FindKIM-API.cmake | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/cmake/Modules/FindKIM-API.cmake b/cmake/Modules/FindKIM-API.cmake
index 4185d1ac5a..17c195e62f 100644
--- a/cmake/Modules/FindKIM-API.cmake
+++ b/cmake/Modules/FindKIM-API.cmake
@@ -44,8 +44,8 @@ function(_KIMAPI_GET_VERSION _OUT_ver _version_hdr)
   foreach(_var KIM_VERSION_MAJOR KIM_VERSION_MINOR KIM_VERSION_PATCH)  
     file(STRINGS ${_version_hdr} _contents REGEX "#define ${_var}[ \t]+")
     if(_contents)
-      string(REGEX REPLACE ".*#define ${_var}[ \t]+([0-9.]+).*" "\\1" _${_var} "${_contents}")
-      if(NOT ${_${_var}})
+      string(REGEX REPLACE ".*#define ${_var}[ \t]+([0-9]+).*" "\\1" _${_var} "${_contents}")
+      if(${_${_var}} STREQUAL "")
         message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, got empty return!")
       elseif(NOT ${_${_var}} MATCHES "^[0-9]+$")
         message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, excepted a number but got ${_${_var}}!")

From b72215fe026ecf4944c161bda578f8323bca7c8f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 16 Aug 2019 12:43:37 -0400
Subject: [PATCH 686/760] add support for automated checksumming of downloaded
 sources to kim api conventional build

---
 lib/kim/Install.py | 36 ++++++++++++++++++++++++++----------
 1 file changed, 26 insertions(+), 10 deletions(-)

diff --git a/lib/kim/Install.py b/lib/kim/Install.py
index 2a70a720af..33d0071dde 100644
--- a/lib/kim/Install.py
+++ b/lib/kim/Install.py
@@ -10,7 +10,7 @@ import sys, os, subprocess, shutil
 from argparse import ArgumentParser
 
 sys.path.append('..')
-from install_helpers import fullpath, geturl
+from install_helpers import fullpath, geturl, checkmd5sum
 
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
@@ -18,7 +18,15 @@ parser = ArgumentParser(prog='Install.py',
 # settings
 
 thisdir = fullpath('.')
-version = "kim-api-2.1.3"
+version = "2.1.3"
+
+# known checksums for different KIM-API versions. used to validate the download.
+checksums = { \
+        '2.1.2' : '6ac52e14ef52967fc7858220b208cba5', \
+        '2.1.3' : '6ee829a1bbba5f8b9874c88c4c4ebff8', \
+        }
+
+
 
 # help message
 
@@ -50,7 +58,7 @@ pgroup.add_argument("-n", "--nobuild", action="store_true",
                     help="use the previously downloaded and compiled base KIM API.")
 pgroup.add_argument("-p", "--path",
                     help="specify location of existing KIM API installation.")
-parser.add_argument("-v", "--version", default=version,
+parser.add_argument("-v", "--version", default=version, choices=checksums.keys(),
                     help="set version of KIM API library to download and build (default: %s)" % version)
 parser.add_argument("-a", "--add",
                     help="add single KIM model or model driver. If adding 'everything', then all available OpenKIM models are added (may take a long time)")
@@ -73,6 +81,7 @@ if addflag and addmodelname == "everything":
   everythingflag = True
   buildflag = True
 verboseflag = args.verbose
+version = args.version
 
 if pathflag:
   buildflag = False
@@ -81,7 +90,7 @@ if pathflag:
     sys.exit("KIM API path %s does not exist" % kimdir)
   kimdir = fullpath(kimdir)
 
-url = "https://s3.openkim.org/kim-api/%s.txz" % version
+url = "https://s3.openkim.org/kim-api/kim-api-%s.txz" % version
 
 # set KIM API directory
 
@@ -115,21 +124,28 @@ if buildflag:
   # download entire kim-api tarball
 
   print("Downloading kim-api tarball ...")
-  geturl(url, "%s/%s.txz" % (thisdir, version))
+  filename = "kim-api-%s.txz" % version
+  geturl(url, "%s/%s" % (thisdir, filename))
+
+  # verify downloaded archive integrity via md5 checksum, if known.
+  if version in checksums:
+    if not checkmd5sum(checksums[version], filename):
+      sys.exit("Checksum for KIM-API library does not match")
+
   print("Unpacking kim-api tarball ...")
-  cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir, version, version)
+  cmd = 'cd "%s"; rm -rf "kim-api-%s"; tar -xJvf %s' % (thisdir, version, filename)
   subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
 
   # configure kim-api
 
   print("Configuring kim-api ...")
-  cmd = 'cd "%s/%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir)
+  cmd = 'cd "%s/kim-api-%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir)
   txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
   if verboseflag: print(txt.decode("UTF-8"))
 
   # build kim-api
   print("Building kim-api ...")
-  cmd = 'cd "%s/%s/build" && make -j2' % (thisdir, version)
+  cmd = 'cd "%s/kim-api-%s/build" && make -j2' % (thisdir, version)
   txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
   if verboseflag:
     print(txt.decode("UTF-8"))
@@ -137,7 +153,7 @@ if buildflag:
   # install kim-api
 
   print("Installing kim-api ...")
-  cmd = 'cd "%s/%s/build" && make -j2 install' % (thisdir, version)
+  cmd = 'cd "%s/kim-api-%s/build" && make -j2 install' % (thisdir, version)
   txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
   if verboseflag:
     print(txt.decode("UTF-8"))
@@ -145,7 +161,7 @@ if buildflag:
   # remove source files
 
   print("Removing kim-api source and build files ...")
-  cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir, version, version)
+  cmd = 'cd "%s"; rm -rf kim-api-%s; rm -rf kim-api-%s.txz' % (thisdir, version, version)
   subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
 
   # add all OpenKIM models, if desired

From 2f531d0dab7d3bf373a79f3d7fa0197ceb1bfaa2 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Fri, 16 Aug 2019 12:05:20 -0600
Subject: [PATCH 687/760] Update FindKIM-API.cmake

---
 cmake/Modules/FindKIM-API.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/Modules/FindKIM-API.cmake b/cmake/Modules/FindKIM-API.cmake
index 17c195e62f..ac25e9ca64 100644
--- a/cmake/Modules/FindKIM-API.cmake
+++ b/cmake/Modules/FindKIM-API.cmake
@@ -77,7 +77,7 @@ endif()
 if(KIM-API_INCLUDEDIR)
   _KIMAPI_GET_VERSION(KIM-API_VERSION ${KIM-API_INCLUDEDIR}/KIM_Version.h)
 else()
-  set(KIM-API_VERSION 0)
+  message(FATAL_ERROR "KIM-API_INCLUDEDIR not defined")
 endif()
 
 # handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE

From 3a4e6c0dfda17e3d7e02fefffb738a0d405b704d Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sat, 17 Aug 2019 11:40:13 -0500
Subject: [PATCH 688/760] Revert "Update FindKIM-API.cmake"

This reverts commit 2f531d0dab7d3bf373a79f3d7fa0197ceb1bfaa2.
---
 cmake/Modules/FindKIM-API.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/Modules/FindKIM-API.cmake b/cmake/Modules/FindKIM-API.cmake
index ac25e9ca64..17c195e62f 100644
--- a/cmake/Modules/FindKIM-API.cmake
+++ b/cmake/Modules/FindKIM-API.cmake
@@ -77,7 +77,7 @@ endif()
 if(KIM-API_INCLUDEDIR)
   _KIMAPI_GET_VERSION(KIM-API_VERSION ${KIM-API_INCLUDEDIR}/KIM_Version.h)
 else()
-  message(FATAL_ERROR "KIM-API_INCLUDEDIR not defined")
+  set(KIM-API_VERSION 0)
 endif()
 
 # handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE

From 5cee51204ccbf6eb79ec976cebf60e0db175f325 Mon Sep 17 00:00:00 2001
From: "Ryan S. Elliott" <relliott@umn.edu>
Date: Sat, 17 Aug 2019 12:04:00 -0500
Subject: [PATCH 689/760] Adjust warnings for default kim download behavior
 settings

---
 cmake/Modules/Packages/KIM.cmake | 18 +++++++++++++-----
 1 file changed, 13 insertions(+), 5 deletions(-)

diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
index 259d8f057c..40811c610d 100644
--- a/cmake/Modules/Packages/KIM.cmake
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -1,16 +1,24 @@
 if(PKG_KIM)
+  set(KIM-API_MIN_VERSION 2.1)
   find_package(CURL)
   if(CURL_FOUND)
     include_directories(${CURL_INCLUDE_DIRS})
     list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES})
     add_definitions(-DLMP_KIM_CURL)
   endif()
-  find_package(KIM-API 2.1 QUIET)
+  find_package(KIM-API QUIET)
   if(KIM-API_FOUND)
-    set(DOWNLOAD_KIM_DEFAULT OFF)
+    if (KIM-API_VERSION VERSION_LESS ${KIM-API_MIN_VERSION})
+      if ("${DOWNLOAD_KIM}" STREQUAL "")
+        message(WARNING "Unsuitable KIM-API version \"${KIM-API_VERSION}\" found, but required is at least \"${KIM-API_MIN_VERSION}\".  Default behavior set to download and build our own.")
+      endif()
+      set(DOWNLOAD_KIM_DEFAULT ON)
+    else()
+      set(DOWNLOAD_KIM_DEFAULT OFF)
+    endif()
   else()
-    if (NOT DOWNLOAD_KIM)
-      message(WARNING "KIM-API package not found.  We will download and build our own")
+    if ("${DOWNLOAD_KIM}" STREQUAL "")
+      message(WARNING "KIM-API package not found.  Default behaivor set to download and build our own")
     endif()
     set(DOWNLOAD_KIM_DEFAULT ON)
   endif()
@@ -42,7 +50,7 @@ if(PKG_KIM)
     set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})
     list(APPEND LAMMPS_DEPS kim_build)
   else()
-    find_package(KIM-API 2.1 REQUIRED)
+    find_package(KIM-API ${KIM-API_MIN_VERSION} REQUIRED)
   endif()
   list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}")
   include_directories(${KIM-API_INCLUDE_DIRS})

From a0f49f27d9d7387a7df4a95c86250e53b4ec8eda Mon Sep 17 00:00:00 2001
From: Andrew Schultz <ajs42@buffalo.edu>
Date: Mon, 19 Aug 2019 18:15:19 -0400
Subject: [PATCH 690/760] Final tweaks to HMA documentation

---
 doc/src/compute_hma.txt | 28 +++++++++++++++-------------
 1 file changed, 15 insertions(+), 13 deletions(-)

diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt
index 863ee86159..4ab355abd7 100644
--- a/doc/src/compute_hma.txt
+++ b/doc/src/compute_hma.txt
@@ -49,11 +49,11 @@ decorrelation time.
 
 HMA should not be used if atoms are expected to diffuse.  It is also
 restricted to simulations in the NVT ensemble.  While this compute may be
-used with any potential in LAMMPS, it may not provide efficiency improvements
-for potentials that do not go to 0 smoothly at the truncation distance;
+used with any potential in LAMMPS, it will provide inaccurate results
+for potentials that do not go to 0 at the truncation distance;
 "pair_lj_smooth_linear"_pair_lj_smooth_linear.html and Ewald summation should
 work fine, while "pair_lj"_pair_lj.html will perform poorly unless 
-the cutoff is very large.  Furthermore, computation of the heat capacity with
+the potential is shifted (via "pair_modify"_pair_modify.html shift) or the cutoff is large.  Furthermore, computation of the heat capacity with
 this compute is restricted to those that implement the single_hessian method
 in Pair.  Implementing single_hessian in additional pair styles is simple.
 Please contact Andrew Schultz (ajs42 at buffalo.edu) and David Kofke (kofke at
@@ -69,10 +69,11 @@ by noise produced by the already-known harmonic behavior.
 A detailed description of this method can be found in ("Moustafa"_#hma-Moustafa). The potential energy is computed by the formula:
 
 \begin\{equation\}
-\left< U\right>_\{HMA\} = \frac\{d(N-1)\}\{2\beta\}  + \left< U + \frac\{1\}\{2\} F\bullet\Delta r \right>
+\left< U\right>_\{HMA\} = \frac\{d\}\{2\} (N-1) k_B T  + \left< U + \frac\{1\}\{2\} F\bullet\Delta r \right>
 \end\{equation\}
 
-where \(N\) is the number of atoms in the system, \(\beta\) is the reciprocal of the thermodynamic temperature, \(d\) is the
+where \(N\) is the number of atoms in the system, \(k_B\) is Boltzmann's
+constant, \(T\) is the temperature, \(d\) is the
 dimensionality of the system (2 or 3 for 2d/3d), \(F\bullet\Delta r\) is the sum of dot products of the 
 atomic force vectors and displacement (from lattice sites) vectors, and \(U\) is the sum of 
 pair, bond, angle, dihedral, improper, kspace (long-range), and fix energies. 
@@ -84,18 +85,18 @@ The pressure is computed by the formula:
 \end\{equation\}
 
 where \(\rho\) is the number density of the system, \(\Delta \hat P\) is the
-difference between the harmonic and lattice pressure, and \(P_\{vir\}\) is
+difference between the harmonic and lattice pressure, \(P_\{vir\}\) is
 the virial pressure computed as the sum of pair, bond, angle, dihedral,
 improper, kspace (long-range), and fix contributions to the force on each
-atom.  Although the method will work for any value of \(\Delta \hat P\)
+atom, and \(k_B=1/k_B T\).  Although the method will work for any value of \(\Delta \hat P\)
 specified (use pressure "units"_units.html), the precision of the resultant
 pressure is sensitive to \(\Delta \hat P\); the precision tends to be
 best when \(\Delta \hat P\) is the actual the difference between the lattice
 pressure and harmonic pressure.
 
 \begin\{equation\}
-\left<C_V \right>_\{HMA\} = \frac\{d k_B (N-1)\}\{2\} + \beta \left( \left<
-U_\{HMA\}^2 \right> - \left<U_\{HMA\}\right>^2 \right)/T + \frac\{1\}\{4 T\}
+\left<C_V \right>_\{HMA\} = \frac\{d\}\{2\} (N-1) k_B + \frac\{1\}\{k_B T^2\} \left( \left<
+U_\{HMA\}^2 \right> - \left<U_\{HMA\}\right>^2 \right) + \frac\{1\}\{4 T\}
 \left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right>
 \end\{equation\}
 
@@ -111,7 +112,8 @@ digits.
 thermo_modify format float '%22.15e' :pre
 
 The {anharmonic} keyword will instruct the compute to return anharmonic
-properties rather than the full properties (lattice, harmonic and anharmonic).
+properties rather than the full properties, which include lattice, harmonic
+and anharmonic contributions.
 When using this keyword, the compute must be first active (it must be included
 via a "thermo_style custom"_thermo_style.html command) while the atoms are
 still at their lattice sites (before equilibration).
@@ -149,7 +151,7 @@ properties fluctuate less than the corresponding conventional properties.
 [Output info:]
 
 This compute calculates a global vector that includes the n properties
-requested as arguments to the command (the potential energy, pressure or heat
+requested as arguments to the command (the potential energy, pressure and/or heat
 capacity).  The elements of the vector can be accessed by indices 1-n by any
 command that uses global vector values as input.  See the "Howto
 output"_Howto_output.html doc page for an overview of LAMMPS output options.
@@ -159,8 +161,8 @@ scalar value will be in energy "units"_units.html.
 
 [Restrictions:]
 
-This compute is part of the USER-MISC package.  It is only
-enabled if LAMMPS was built with that package.  See the "Build
+This compute is part of the USER-MISC package.  It is enabled only
+if LAMMPS was built with that package.  See the "Build
 package"_Build_package.html doc page for more info.
 
 Usage restricted to canonical (NVT) ensemble simulation only.

From 3d9e737a19e7829d8880cd2fb87850f873a15b54 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Aug 2019 11:27:29 -0400
Subject: [PATCH 691/760] change order of morse style wall potential parameters
 to be consistent with pair morse and bond morse

---
 doc/src/fix_wall_region.txt | 35 ++++++++++++++++++-----------------
 src/fix_wall_region.cpp     | 26 ++++++++++++++++----------
 2 files changed, 34 insertions(+), 27 deletions(-)

diff --git a/doc/src/fix_wall_region.txt b/doc/src/fix_wall_region.txt
index 8d3b6aebae..9807f5717d 100644
--- a/doc/src/fix_wall_region.txt
+++ b/doc/src/fix_wall_region.txt
@@ -10,24 +10,24 @@ fix wall/region command :h3
 
 [Syntax:]
 
-fix ID group-ID wall/region region-ID style epsilon sigma cutoff args ... :pre
+fix ID group-ID wall/region region-ID style args ... cutoff :pre
 
 ID, group-ID are documented in "fix"_fix.html command :ulb,l
 wall/region = style name of this fix command :l
 region-ID = region whose boundary will act as wall :l
 style = {lj93} or {lj126} or {lj1043} or {morse} or {colloid} or {harmonic} :l
-epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) :l
-sigma = size factor for wall-particle interaction (distance units) :l
-cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :l
 args = :l
-  alpha (width parameter), if style = {morse}
-  {none}, if style = {lj93/lj126/lj1043/colloid/harmonic} :pre
+   epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
+   alpha (width parameter), only if style = {morse}
+   sigma = size factor for wall-particle interaction (distance units) :pre
+cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :l
 :ule
 
 [Examples:]
 
 fix wall all wall/region mySphere lj93 1.0 1.0 2.5
-fix wall all wall/region box_top morse 1.0 1.0 3.0 1.5 :pre
+fix wall all wall/region mySphere harmonic 1.0 0.0 2.5
+fix wall all wall/region box_top morse 1.0 1.0 1.5 3.0 :pre
 
 [Description:]
 
@@ -121,27 +121,28 @@ For style {wall/lj1043}, the energy E is given by the 10/4/3 potential:
 
 :c,image(Eqs/fix_wall_lj1043.jpg)
 
-For style {wall/morse}, the energy E is given by the Morse potential:
-
-:c,image(Eqs/pair_morse.jpg)
-
-where {r_0 = sigma} and {D_0 = epsilon}.
-
 For style {colloid}, the energy E is given by an integrated form of
 the "pair_style colloid"_pair_colloid.html potential:
 
 :c,image(Eqs/fix_wall_colloid.jpg)
 
 For style {wall/harmonic}, the energy E is given by a harmonic spring
-potential:
+potential (the distance parameter is ignored):
 
 :c,image(Eqs/fix_wall_harmonic.jpg)
 
+For style {wall/morse}, the energy E is given by the Morse potential:
+
+:c,image(Eqs/pair_morse.jpg)
+
+Unlike other styles, this requires three parameters ({D_0}, {alpha}, {r_0}
+in this order) instead of two like for the other wall styles.
+
 In all cases, {r} is the distance from the particle to the region
 surface, and Rc is the {cutoff} distance at which the particle and
-surface no longer interact.  The energy of the wall potential is
-shifted so that the wall-particle interaction energy is 0.0 at the
-cutoff distance.
+surface no longer interact.  The cutoff is always the last argument.
+The energy of the wall potential is shifted so that the wall-particle
+interaction energy is 0.0 at the cutoff distance.
 
 For a full description of these wall styles, see fix_style
 "wall"_fix_wall.html
diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp
index cab5c37a45..70bde90d2b 100644
--- a/src/fix_wall_region.cpp
+++ b/src/fix_wall_region.cpp
@@ -28,7 +28,7 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
 
-enum{LJ93,LJ126,LJ1043,MORSE,COLLOID,HARMONIC};
+enum{LJ93,LJ126,LJ1043,COLLOID,HARMONIC,MORSE};
 
 /* ---------------------------------------------------------------------- */
 
@@ -60,25 +60,31 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) :
   if (strcmp(arg[4],"lj93") == 0) style = LJ93;
   else if (strcmp(arg[4],"lj126") == 0) style = LJ126;
   else if (strcmp(arg[4],"lj1043") == 0) style = LJ1043;
-  else if (strcmp(arg[4],"morse") == 0) style = MORSE;
   else if (strcmp(arg[4],"colloid") == 0) style = COLLOID;
   else if (strcmp(arg[4],"harmonic") == 0) style = HARMONIC;
+  else if (strcmp(arg[4],"morse") == 0) style = MORSE;
   else error->all(FLERR,"Illegal fix wall/region command");
 
   if (style != COLLOID) dynamic_group_allow = 1;
 
-  epsilon = force->numeric(FLERR,arg[5]);
-  sigma = force->numeric(FLERR,arg[6]);
-  cutoff = force->numeric(FLERR,arg[7]);
-
   if (style == MORSE) {
     if (narg != 9)
       error->all(FLERR,"Illegal fix wall/region command");
-    else
-      alpha = force->numeric(FLERR,arg[8]);
-  } else if (narg != 8)
+
+    epsilon = force->numeric(FLERR,arg[5]);
+    alpha = force->numeric(FLERR,arg[6]);
+    sigma = force->numeric(FLERR,arg[7]);
+    cutoff = force->numeric(FLERR,arg[8]);
+
+  } else {
+    if (narg != 8)
       error->all(FLERR,"Illegal fix wall/region command");
 
+    epsilon = force->numeric(FLERR,arg[5]);
+    sigma = force->numeric(FLERR,arg[6]);
+    cutoff = force->numeric(FLERR,arg[7]);
+  }
+
   if (cutoff <= 0.0) error->all(FLERR,"Fix wall/region cutoff <= 0.0");
 
   eflag = 0;
@@ -297,7 +303,7 @@ void FixWallRegion::post_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixWallRegion::post_force_respa(int vflag, int ilevel, int iloop)
+void FixWallRegion::post_force_respa(int vflag, int ilevel, int /* iloop */)
 {
   if (ilevel == ilevel_respa) post_force(vflag);
 }

From 88ff8ce2d7942ce9e01d934fbaed9f4ef4905548 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Aug 2019 12:05:14 -0400
Subject: [PATCH 692/760] fix spelling issues in docs

---
 doc/src/fix.txt                             | 2 +-
 doc/utils/sphinx-config/false_positives.txt | 1 +
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/doc/src/fix.txt b/doc/src/fix.txt
index 409fde3503..e5036d5a73 100644
--- a/doc/src/fix.txt
+++ b/doc/src/fix.txt
@@ -244,7 +244,7 @@ accelerated styles exist.
 "mscg"_fix_mscg.html - apply MSCG method for force-matching to generate coarse grain models
 "msst"_fix_msst.html - multi-scale shock technique (MSST) integration
 "mvv/dpd"_fix_mvv_dpd.html - DPD using the modified velocity-Verlet integration algorithm
-"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algrithm
+"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algorithm
 "mvv/tdpd"_fix_mvv_dpd.html - constant temperature DPD using the modified velocity-Verlet algorithm
 "neb"_fix_neb.html - nudged elastic band (NEB) spring forces
 "nph"_fix_nh.html - constant NPH time integration via Nose/Hoover
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 67252659bb..012c377ba5 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -421,6 +421,7 @@ coreshell
 cornflowerblue
 cornsilk
 corotate
+corotation
 corotational
 correlator
 cosineshifted

From 2b42428d28605f33ebea01acb1eade08006a5a44 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Tue, 20 Aug 2019 14:04:49 -0600
Subject: [PATCH 693/760] Extend lib interface to set fix external callback

This allows creating a callback in Python and attaching it to
a fix external instance.
---
 examples/COUPLE/python/example.py      | 36 ++++++++++++++++++++
 examples/COUPLE/python/in.fix_external | 23 +++++++++++++
 python/lammps.py                       | 46 ++++++++++++++++++++++++--
 src/library.cpp                        | 30 +++++++++++++++++
 src/library.h                          |  8 +++++
 5 files changed, 141 insertions(+), 2 deletions(-)
 create mode 100644 examples/COUPLE/python/example.py
 create mode 100644 examples/COUPLE/python/in.fix_external

diff --git a/examples/COUPLE/python/example.py b/examples/COUPLE/python/example.py
new file mode 100644
index 0000000000..6a3c978822
--- /dev/null
+++ b/examples/COUPLE/python/example.py
@@ -0,0 +1,36 @@
+# this example requires the LAMMPS Python package (lammps.py) to be installed
+# and LAMMPS to be loadable as shared library in LD_LIBRARY_PATH
+
+import lammps
+
+def callback(caller, ntimestep, nlocal, tag, x, fext):
+    """
+    This callback receives a caller object that was setup when registering the callback
+
+    In addition to timestep and number of local atoms, the tag and x arrays are passed as
+    NumPy arrays. The fext array is a force array allocated for fix external, which
+    can be used to apply forces to all atoms. Simply update the value in the array,
+    it will be directly written into the LAMMPS C arrays
+    """
+    print("Data passed by caller (optional)", caller)
+    print("Timestep:", ntimestep)
+    print("Number of Atoms:", nlocal)
+    print("Atom Tags:", tag)
+    print("Atom Positions:", x)
+    print("Force Additions:", fext)
+    fext.fill(1.0)
+    print("Force additions after update:", fext)
+    print("="*40)
+
+L = lammps.lammps()
+L.file("in.lammps")
+
+# you can pass an arbitrary Python object to the callback every time it is called
+# this can be useful if you need more state information such as the LAMMPS ptr to
+# make additional library calls
+custom_object = ["Some data", L]
+
+L.set_fix_external_callback("2", callback, custom_object)
+L.command("run 100")
+
+
diff --git a/examples/COUPLE/python/in.fix_external b/examples/COUPLE/python/in.fix_external
new file mode 100644
index 0000000000..f222717c1a
--- /dev/null
+++ b/examples/COUPLE/python/in.fix_external
@@ -0,0 +1,23 @@
+# LAMMPS input for coupling LAMMPS with Python via fix external
+
+units		metal
+dimension	3
+atom_style	atomic
+atom_modify	sort 0 0.0
+
+lattice		diamond 5.43
+region		box block 0 1 0 1 0 1
+create_box	1 box
+create_atoms	1 box
+mass		1 28.08
+
+velocity	all create 300.0 87293 loop geom
+
+fix		1 all nve
+fix		2 all external pf/callback 1 1
+
+#dump		2 all image 25 image.*.jpg type type &
+#		axes yes 0.8 0.02 view 60 -30
+#dump_modify	2 pad 3
+
+thermo		1
diff --git a/python/lammps.py b/python/lammps.py
index 9b3790f2db..36cf2d2fdd 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -219,6 +219,12 @@ class lammps(object):
     self.c_imageint = get_ctypes_int(self.extract_setting("imageint"))
     self._installed_packages = None
 
+    # add way to insert Python callback for fix external
+    self.callback = {}
+    self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, c_void_p, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double)))
+    self.lib.lammps_set_fix_external_callback.argtypes = [c_void_p, c_char_p, self.FIX_EXTERNAL_CALLBACK_FUNC, c_void_p]
+    self.lib.lammps_set_fix_external_callback.restype = None
+
   # shut-down LAMMPS instance
 
   def __del__(self):
@@ -602,6 +608,42 @@ class lammps(object):
         self._installed_packages.append(sb.value.decode())
     return self._installed_packages
 
+  def set_fix_external_callback(self, fix_name, callback, caller=None):
+    import numpy as np
+    def _ctype_to_numpy_int(ctype_int):
+          if ctype_int == c_int32:
+            return np.int32
+          elif ctype_int == c_int64:
+            return np.int64
+          return np.intc
+
+    def callback_wrapper(caller_ptr, ntimestep, nlocal, tag_ptr, x_ptr, fext_ptr):
+      if cast(caller_ptr,POINTER(py_object)).contents:
+        pyCallerObj = cast(caller_ptr,POINTER(py_object)).contents.value
+      else:
+        pyCallerObj = None
+
+      tptr = cast(tag_ptr, POINTER(self.c_tagint * nlocal))
+      tag = np.frombuffer(tptr.contents, dtype=_ctype_to_numpy_int(self.c_tagint))
+      tag.shape = (nlocal)
+
+      xptr = cast(x_ptr[0], POINTER(c_double * nlocal * 3))
+      x = np.frombuffer(xptr.contents)
+      x.shape = (nlocal, 3)
+
+      fptr = cast(fext_ptr[0], POINTER(c_double * nlocal * 3))
+      f = np.frombuffer(fptr.contents)
+      f.shape = (nlocal, 3)
+
+      callback(pyCallerObj, ntimestep, nlocal, tag, x, f)
+
+    cFunc   = self.FIX_EXTERNAL_CALLBACK_FUNC(callback_wrapper)
+    cCaller = cast(pointer(py_object(caller)), c_void_p)
+
+    self.callback[fix_name] = { 'function': cFunc, 'caller': caller }
+
+    self.lib.lammps_set_fix_external_callback(self.lmp, fix_name.encode(), cFunc, cCaller)
+
 # -------------------------------------------------------------------------
 # -------------------------------------------------------------------------
 # -------------------------------------------------------------------------
@@ -872,8 +914,8 @@ class PyLammps(object):
     output = self.__getattr__('run')(*args, **kwargs)
 
     if(lammps.has_mpi4py):
-      output = self.lmp.comm.bcast(output, root=0) 
-    
+      output = self.lmp.comm.bcast(output, root=0)
+
     self.runs += get_thermo_data(output)
     return output
 
diff --git a/src/library.cpp b/src/library.cpp
index 30b7c7c7ce..4e265f2cd2 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -37,6 +37,7 @@
 #include "error.h"
 #include "force.h"
 #include "info.h"
+#include "fix_external.h"
 
 #if defined(LAMMPS_EXCEPTIONS)
 #include "exceptions.h"
@@ -1605,6 +1606,35 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type,
   END_CAPTURE
 }
 
+void lammps_set_fix_external_callback(void *ptr, char *id, FixExternalFnPtr callback_ptr, void * caller)
+{
+  LAMMPS *lmp = (LAMMPS *) ptr;
+  FixExternal::FnPtr callback = (FixExternal::FnPtr) callback_ptr;
+
+  BEGIN_CAPTURE
+  {
+    int ifix = lmp->modify->find_fix(id);
+    if (ifix < 0) {
+      char str[50];
+      sprintf(str, "Can not find fix with ID '%s'!", id);
+      lmp->error->all(FLERR,str);
+    }
+
+    Fix *fix = lmp->modify->fix[ifix];
+
+    if (strcmp("external",fix->style) != 0){
+      char str[50];
+      sprintf(str, "Fix '%s' is not of style external!", id);
+      lmp->error->all(FLERR,str);
+    }
+
+    FixExternal * fext = (FixExternal*) fix;
+    fext->set_callback(callback, caller);
+  }
+  END_CAPTURE
+}
+
+
 // ----------------------------------------------------------------------
 // library API functions for accessing LAMMPS configuration
 // ----------------------------------------------------------------------
diff --git a/src/library.h b/src/library.h
index 8b03bb3621..59b68b9502 100644
--- a/src/library.h
+++ b/src/library.h
@@ -58,6 +58,14 @@ void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *);
 void lammps_scatter_atoms(void *, char *, int, int, void *);
 void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *);
 
+#ifdef LAMMPS_BIGBIG
+typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
+void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*);
+#else
+typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **);
+void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*);
+#endif
+
 int lammps_config_has_package(char * package_name);
 int lammps_config_package_count();
 int lammps_config_package_name(int index, char * buffer, int max_size);

From 7beb2a53f2c4142bc0bba00130fd7e76a56152d3 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Tue, 20 Aug 2019 14:12:14 -0600
Subject: [PATCH 694/760] Add missing comment

---
 src/library.cpp | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/library.cpp b/src/library.cpp
index 4e265f2cd2..7cf0e0f01f 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -1606,6 +1606,11 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type,
   END_CAPTURE
 }
 
+/* ----------------------------------------------------------------------
+   find fix external with given ID and set the callback function
+   and caller pointer
+------------------------------------------------------------------------- */
+
 void lammps_set_fix_external_callback(void *ptr, char *id, FixExternalFnPtr callback_ptr, void * caller)
 {
   LAMMPS *lmp = (LAMMPS *) ptr;

From b5a79f9616457a5257970388506ae53232e03841 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Aug 2019 16:50:49 -0400
Subject: [PATCH 695/760] update fix wall/region docs as requested by @sjplimp
 (i hope)

---
 doc/src/fix_wall_region.txt | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/doc/src/fix_wall_region.txt b/doc/src/fix_wall_region.txt
index 9807f5717d..702ca8e694 100644
--- a/doc/src/fix_wall_region.txt
+++ b/doc/src/fix_wall_region.txt
@@ -15,11 +15,14 @@ fix ID group-ID wall/region region-ID style args ... cutoff :pre
 ID, group-ID are documented in "fix"_fix.html command :ulb,l
 wall/region = style name of this fix command :l
 region-ID = region whose boundary will act as wall :l
-style = {lj93} or {lj126} or {lj1043} or {morse} or {colloid} or {harmonic} :l
-args = :l
+style = {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} or {morse} :l
+args for styles {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} = :l
    epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
-   alpha (width parameter), only if style = {morse}
    sigma = size factor for wall-particle interaction (distance units) :pre
+args for style {morse} = :l
+   D_0 = depth of the potential (energy units)
+   alpha = width parameter (1/distance units)
+   r_0 = distance of the potential minimum from wall position (distance units) :pre
 cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :l
 :ule
 

From f4254cba0986bb4dc65244e1c2d51df273e5e9ee Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Tue, 20 Aug 2019 16:47:43 -0600
Subject: [PATCH 696/760] Use snprintf instead of sprintf

---
 src/library.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/library.cpp b/src/library.cpp
index 7cf0e0f01f..54497970ad 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -1596,7 +1596,7 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type,
 
     if (lmp->atom->natoms != natoms_prev + n) {
       char str[128];
-      sprintf(str,"Library warning in lammps_create_atoms, "
+      snprintf(str, 128, "Library warning in lammps_create_atoms, "
               "invalid total atoms " BIGINT_FORMAT " " BIGINT_FORMAT,
               lmp->atom->natoms,natoms_prev+n);
       if (lmp->comm->me == 0)
@@ -1621,7 +1621,7 @@ void lammps_set_fix_external_callback(void *ptr, char *id, FixExternalFnPtr call
     int ifix = lmp->modify->find_fix(id);
     if (ifix < 0) {
       char str[50];
-      sprintf(str, "Can not find fix with ID '%s'!", id);
+      snprintf(str, 50, "Can not find fix with ID '%s'!", id);
       lmp->error->all(FLERR,str);
     }
 
@@ -1629,7 +1629,7 @@ void lammps_set_fix_external_callback(void *ptr, char *id, FixExternalFnPtr call
 
     if (strcmp("external",fix->style) != 0){
       char str[50];
-      sprintf(str, "Fix '%s' is not of style external!", id);
+      snprintf(str, 50, "Fix '%s' is not of style external!", id);
       lmp->error->all(FLERR,str);
     }
 

From 9b703c66751dd5b3e170e4b97aac6d6aba544b3c Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Tue, 20 Aug 2019 16:54:37 -0600
Subject: [PATCH 697/760] Fix file name

---
 examples/COUPLE/python/example.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/COUPLE/python/example.py b/examples/COUPLE/python/example.py
index 6a3c978822..ea268fe1ca 100644
--- a/examples/COUPLE/python/example.py
+++ b/examples/COUPLE/python/example.py
@@ -23,7 +23,7 @@ def callback(caller, ntimestep, nlocal, tag, x, fext):
     print("="*40)
 
 L = lammps.lammps()
-L.file("in.lammps")
+L.file("in.fix_external")
 
 # you can pass an arbitrary Python object to the callback every time it is called
 # this can be useful if you need more state information such as the LAMMPS ptr to

From b79e5401d408805b04e183591ab95c2d26311740 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Tue, 20 Aug 2019 16:55:36 -0600
Subject: [PATCH 698/760] Increase string buffer size to 128

---
 src/library.cpp | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/library.cpp b/src/library.cpp
index 54497970ad..6f283ea4da 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -1620,16 +1620,16 @@ void lammps_set_fix_external_callback(void *ptr, char *id, FixExternalFnPtr call
   {
     int ifix = lmp->modify->find_fix(id);
     if (ifix < 0) {
-      char str[50];
-      snprintf(str, 50, "Can not find fix with ID '%s'!", id);
+      char str[128];
+      snprintf(str, 128, "Can not find fix with ID '%s'!", id);
       lmp->error->all(FLERR,str);
     }
 
     Fix *fix = lmp->modify->fix[ifix];
 
     if (strcmp("external",fix->style) != 0){
-      char str[50];
-      snprintf(str, 50, "Fix '%s' is not of style external!", id);
+      char str[128];
+      snprintf(str, 128, "Fix '%s' is not of style external!", id);
       lmp->error->all(FLERR,str);
     }
 

From 6b1df0729870fdc7622146b27da8a8721790e5a4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Aug 2019 19:24:22 -0400
Subject: [PATCH 699/760] compute HMA style name should be lowercase

---
 examples/USER/misc/hma/hma.in | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/USER/misc/hma/hma.in b/examples/USER/misc/hma/hma.in
index 50c6dd96fb..96f2ca1f2a 100644
--- a/examples/USER/misc/hma/hma.in
+++ b/examples/USER/misc/hma/hma.in
@@ -23,7 +23,7 @@ compute u all pe
   
 compute p all pressure NULL pair  
 
-compute hma all HMA settemp u p 9.579586686264458 cv
+compute hma all hma settemp u p 9.579586686264458 cv
 
 timestep 0.005
 

From 14b93f91e2a739cce040d1d3d8e92c9938c9b805 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Aug 2019 19:25:19 -0400
Subject: [PATCH 700/760] Compute HMA style name should be lowercase (and match
 the docs)

---
 src/USER-MISC/compute_hma.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-MISC/compute_hma.h b/src/USER-MISC/compute_hma.h
index 44906b53a1..233e8bbe57 100644
--- a/src/USER-MISC/compute_hma.h
+++ b/src/USER-MISC/compute_hma.h
@@ -13,7 +13,7 @@
 
 #ifdef COMPUTE_CLASS
 
-ComputeStyle(HMA,ComputeHMA)
+ComputeStyle(hma,ComputeHMA)
 
 #else
 

From fffe2eb958d6da8acf99e554b82bc944b294d0c6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Aug 2019 19:26:26 -0400
Subject: [PATCH 701/760] Silence compiler warning

---
 src/pair_lj_smooth_linear.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp
index 9dcee2362e..b6dae6524a 100644
--- a/src/pair_lj_smooth_linear.cpp
+++ b/src/pair_lj_smooth_linear.cpp
@@ -349,7 +349,7 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype,
 }
 
 double PairLJSmoothLinear::single_hessian(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
-                         double delr[3], double factor_coul, double factor_lj,
+                         double delr[3], double /*factor_coul*/, double factor_lj,
                          double &fforce, double d2u[6])
 {
   double r2inv,r6inv,forcelj,philj,r,rinv;

From 91a80c3c213acfb526a79522dfdd2ee58fca600c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Aug 2019 19:28:03 -0400
Subject: [PATCH 702/760] Silence another compiler warning

---
 src/pair_lj_smooth_linear.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp
index b6dae6524a..bc2904c262 100644
--- a/src/pair_lj_smooth_linear.cpp
+++ b/src/pair_lj_smooth_linear.cpp
@@ -328,7 +328,7 @@ void PairLJSmoothLinear::read_restart_settings(FILE *fp)
 
 double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype,
                                   double rsq,
-                                  double factor_coul, double factor_lj,
+                                  double /*factor_coul*/, double factor_lj,
                                   double &fforce)
 {
   double r2inv,r6inv,forcelj,philj,r,rinv;

From 6a584672e853005bf7e2040343049dc835e9430f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Aug 2019 13:29:09 -0400
Subject: [PATCH 703/760] implement fix wall/morse based on fix wall/region and
 fix wall/harmonic

---
 doc/src/fix_wall.txt   | 22 +++++++++--
 src/fix_wall.cpp       | 14 +++++++
 src/fix_wall.h         |  6 +--
 src/fix_wall_morse.cpp | 87 ++++++++++++++++++++++++++++++++++++++++++
 src/fix_wall_morse.h   | 49 ++++++++++++++++++++++++
 5 files changed, 172 insertions(+), 6 deletions(-)
 create mode 100644 src/fix_wall_morse.cpp
 create mode 100644 src/fix_wall_morse.h

diff --git a/doc/src/fix_wall.txt b/doc/src/fix_wall.txt
index 162e32c68c..b8e380fb16 100644
--- a/doc/src/fix_wall.txt
+++ b/doc/src/fix_wall.txt
@@ -12,22 +12,25 @@ fix wall/lj126 command :h3
 fix wall/lj1043 command :h3
 fix wall/colloid command :h3
 fix wall/harmonic command :h3
+fix wall/morse command :h3
 
 [Syntax:]
 
 fix ID group-ID style face args ... keyword value ... :pre
 
 ID, group-ID are documented in "fix"_fix.html command :ulb,l
-style = {wall/lj93} or {wall/lj126} or {wall/lj1043} or {wall/colloid} or {wall/harmonic} :l
+style = {wall/lj93} or {wall/lj126} or {wall/lj1043} or {wall/colloid} or {wall/harmonic} or {wall/morse} :l
 one or more face/arg pairs may be appended :l
 face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l
-  args = coord epsilon sigma cutoff
+  args = coord epsilon \[alpha\] sigma cutoff
     coord = position of wall = EDGE or constant or variable
       EDGE = current lo or hi edge of simulation box
       constant = number like 0.0 or -30.0 (distance units)
       variable = "equal-style variable"_variable.html like v_x or v_wiggle
     epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
       epsilon can be a variable (see below)
+    alpha = width factor for wall-particle interaction (1/distance units)
+      [only] for {wall/morse}. alpha can be a variable (see below)
     sigma = size factor for wall-particle interaction (distance units)
       sigma can be a variable (see below)
     cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre
@@ -48,6 +51,7 @@ keyword = {units} or {fld} :l
 
 fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box
 fix wallhi all wall/lj93 xhi EDGE 1.0 1.0 2.5
+fix wallhi all wall/morse xhi EDGE 1.0 1.0 1.0 2.5 units box
 fix wallhi all wall/lj126 v_wiggle 23.2 1.0 1.0 2.5
 fix zwalls all wall/colloid zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858 :pre
 
@@ -80,6 +84,10 @@ potential:
 
 :c,image(Eqs/fix_wall_harmonic.jpg)
 
+For style {wall/morse}, the energy E is given by a Morse potential:
+
+:c,image(Eqs/pair_morse.jpg)
+
 In all cases, {r} is the distance from the particle to the wall at
 position {coord}, and Rc is the {cutoff} distance at which the
 particle and wall no longer interact.  The energy of the wall
@@ -147,7 +155,15 @@ constant K, and has units (energy/distance^2).  The input parameter
 spring is at the {cutoff}.  This is a repulsive-only spring since the
 interaction is truncated at the {cutoff}
 
-For any wall, the {epsilon} and/or {sigma} parameter can be specified
+For the {wall/morse} style, one additional parameter {alpha} is required.
+Thus the parameters are in this order: {epsilon} as the depth of the
+Morse potential (D_0), {alpha} as the width parameter of the Morse
+potential, and {sigma} the location of the minimum (r_0)
+the wall.  {D_0} has energy units, {alpha} inverse distance units, and
+{r_0} distance units.
+
+For any wall, the {epsilon} and/or {sigma} and/or {alpha} parameter can
+be specified
 as an "equal-style variable"_variable.html, in which case it should be
 specified as v_name, where name is the variable name.  As with a
 variable wall position, the variable is evaluated each timestep and
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index 8ceafb4bfc..a30b14c231 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -23,6 +23,7 @@
 #include "respa.h"
 #include "error.h"
 #include "force.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -99,6 +100,19 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
         estyle[nwall] = CONSTANT;
       }
 
+      if (utils::strmatch(style,"^wall/morse")) {
+        if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
+          int n = strlen(&arg[iarg+3][2]) + 1;
+          astr[nwall] = new char[n];
+          strcpy(astr[nwall],&arg[iarg+3][2]);
+          astyle[nwall] = VARIABLE;
+        } else {
+          alpha[nwall] = force->numeric(FLERR,arg[iarg+3]);
+          astyle[nwall] = CONSTANT;
+        }
+        ++iarg;
+      }
+
       if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
         int n = strlen(&arg[iarg+3][2]) + 1;
         sstr[nwall] = new char[n];
diff --git a/src/fix_wall.h b/src/fix_wall.h
index 82634c349f..b2bdc2e27c 100644
--- a/src/fix_wall.h
+++ b/src/fix_wall.h
@@ -45,12 +45,12 @@ class FixWall : public Fix {
   virtual void wall_particle(int, int, double) = 0;
 
  protected:
-  double epsilon[6],sigma[6],cutoff[6];
+  double epsilon[6],sigma[6],alpha[6],cutoff[6];
   double ewall[7],ewall_all[7];
   double xscale,yscale,zscale;
-  int estyle[6],sstyle[6],wstyle[6];
+  int estyle[6],sstyle[6],astyle[6],wstyle[6];
   int eindex[6],sindex[6];
-  char *estr[6],*sstr[6];
+  char *estr[6],*sstr[6],*astr[6];
   int varflag;                // 1 if any wall position,epsilon,sigma is a var
   int eflag;                  // per-wall flag for energy summation
   int ilevel_respa;
diff --git a/src/fix_wall_morse.cpp b/src/fix_wall_morse.cpp
new file mode 100644
index 0000000000..f854341e11
--- /dev/null
+++ b/src/fix_wall_morse.cpp
@@ -0,0 +1,87 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_wall_morse.h"
+#include <cmath>
+#include "atom.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixWallMorse::FixWallMorse(LAMMPS *lmp, int narg, char **arg) :
+  FixWall(lmp, narg, arg)
+{
+  dynamic_group_allow = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixWallMorse::precompute(int m)
+{
+  coeff1[m] = 2.0 * epsilon[m] * alpha[m];
+  const double alpha_dr = -alpha[m] * (cutoff[m] - sigma[m]);
+  offset[m] = epsilon[m] * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr));
+}
+
+/* ----------------------------------------------------------------------
+   interaction of all particles in group with a wall
+   m = index of wall coeffs
+   which = xlo,xhi,ylo,yhi,zlo,zhi
+   error if any particle is on or behind wall
+------------------------------------------------------------------------- */
+
+void FixWallMorse::wall_particle(int m, int which, double coord)
+{
+  double delta,fwall;
+  double vn;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  int dim = which / 2;
+  int side = which % 2;
+  if (side == 0) side = -1;
+
+  int onflag = 0;
+
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      if (side < 0) delta = x[i][dim] - coord;
+      else delta = coord - x[i][dim];
+      if (delta >= cutoff[m]) continue;
+      if (delta <= 0.0) {
+        onflag = 1;
+        continue;
+      }
+      double dr = delta - sigma[m];
+      double dexp = exp(-alpha[m] * dr);
+      fwall = side * coeff1[m] * (dexp*dexp - dexp) / delta;
+      ewall[0] += epsilon[m] * (dexp*dexp - 2.0*dexp) - offset[m];
+      f[i][dim] -= fwall;
+      ewall[m+1] += fwall;
+
+      if (evflag) {
+        if (side < 0) vn = -fwall*delta;
+        else vn = fwall*delta;
+        v_tally(dim, i, vn);
+      }
+    }
+  }
+
+  if (onflag) error->one(FLERR,"Particle on or inside fix wall surface");
+}
diff --git a/src/fix_wall_morse.h b/src/fix_wall_morse.h
new file mode 100644
index 0000000000..a7359e9cde
--- /dev/null
+++ b/src/fix_wall_morse.h
@@ -0,0 +1,49 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(wall/morse,FixWallMorse)
+
+#else
+
+#ifndef LMP_FIX_WALL_MORSE_H
+#define LMP_FIX_WALL_MORSE_H
+
+#include "fix_wall.h"
+
+namespace LAMMPS_NS {
+
+class FixWallMorse : public FixWall {
+ public:
+  FixWallMorse(class LAMMPS *, int, char **);
+  void precompute(int);
+  void wall_particle(int, int, double);
+
+ private:
+  double coeff1[6],offset[6];
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Particle on or inside fix wall surface
+
+Particles must be "exterior" to the wall in order for energy/force to
+be calculated.
+
+*/

From aac557a98f72d366695b19f5dd39264f6baa68b8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Aug 2019 13:33:36 -0400
Subject: [PATCH 704/760] integrate fix wall/morse docs properly into manual

---
 doc/src/Commands_fix.txt |  1 +
 doc/src/Howto_walls.txt  | 11 ++++++-----
 doc/src/fix.txt          |  1 +
 3 files changed, 8 insertions(+), 5 deletions(-)

diff --git a/doc/src/Commands_fix.txt b/doc/src/Commands_fix.txt
index d2d781d4b2..cfd2bcf2ef 100644
--- a/doc/src/Commands_fix.txt
+++ b/doc/src/Commands_fix.txt
@@ -232,6 +232,7 @@ OPT.
 "wall/lj1043"_fix_wall.html,
 "wall/lj126"_fix_wall.html,
 "wall/lj93 (k)"_fix_wall.html,
+"wall/morse"_fix_wall.html,
 "wall/piston"_fix_wall_piston.html,
 "wall/reflect (k)"_fix_wall_reflect.html,
 "wall/region"_fix_wall_region.html,
diff --git a/doc/src/Howto_walls.txt b/doc/src/Howto_walls.txt
index 7522118582..4e4f0c5d6f 100644
--- a/doc/src/Howto_walls.txt
+++ b/doc/src/Howto_walls.txt
@@ -59,14 +59,15 @@ granular particles; all the other commands create smooth walls.
 "fix wall/lj126"_fix_wall.html - flat walls, with Lennard-Jones 12/6 potential
 "fix wall/colloid"_fix_wall.html - flat walls, with "pair_style colloid"_pair_colloid.html potential
 "fix wall/harmonic"_fix_wall.html - flat walls, with repulsive harmonic spring potential
+"fix wall/morse"_fix_wall.html - flat walls, with Morse potential
 "fix wall/region"_fix_wall_region.html - use region surface as wall
 "fix wall/gran"_fix_wall_gran.html - flat or curved walls with "pair_style granular"_pair_gran.html potential :ul
 
-The {lj93}, {lj126}, {colloid}, and {harmonic} styles all allow the
-flat walls to move with a constant velocity, or oscillate in time.
-The "fix wall/region"_fix_wall_region.html command offers the most
-generality, since the region surface is treated as a wall, and the
-geometry of the region can be a simple primitive volume (e.g. a
+The {lj93}, {lj126}, {colloid}, {harmonic}, and {morse} styles all
+allow the flat walls to move with a constant velocity, or oscillate in
+time.  The "fix wall/region"_fix_wall_region.html command offers the
+most generality, since the region surface is treated as a wall, and
+the geometry of the region can be a simple primitive volume (e.g. a
 sphere, or cube, or plane), or a complex volume made from the union
 and intersection of primitive volumes.  "Regions"_region.html can also
 specify a volume "interior" or "exterior" to the specified primitive
diff --git a/doc/src/fix.txt b/doc/src/fix.txt
index e5036d5a73..1dd9cc9f1b 100644
--- a/doc/src/fix.txt
+++ b/doc/src/fix.txt
@@ -371,6 +371,7 @@ accelerated styles exist.
 "wall/lj1043"_fix_wall.html - Lennard-Jones 10-4-3 wall
 "wall/lj126"_fix_wall.html - Lennard-Jones 12-6 wall
 "wall/lj93"_fix_wall.html - Lennard-Jones 9-3 wall
+"wall/morse"_fix_wall.html - Morse potential wall
 "wall/piston"_fix_wall_piston.html - moving reflective piston wall
 "wall/reflect"_fix_wall_reflect.html - reflecting wall(s)
 "wall/region"_fix_wall_region.html - use region surface as wall

From ad83f0e2e36d6658bccc9524ca0c196efc6fe3e8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 21 Aug 2019 17:12:04 -0400
Subject: [PATCH 705/760] update docs to add morse in a similar style to fix
 wall/region

---
 doc/src/fix_wall.txt | 28 +++++++++++++++++++---------
 1 file changed, 19 insertions(+), 9 deletions(-)

diff --git a/doc/src/fix_wall.txt b/doc/src/fix_wall.txt
index b8e380fb16..7868bacf04 100644
--- a/doc/src/fix_wall.txt
+++ b/doc/src/fix_wall.txt
@@ -22,18 +22,30 @@ ID, group-ID are documented in "fix"_fix.html command :ulb,l
 style = {wall/lj93} or {wall/lj126} or {wall/lj1043} or {wall/colloid} or {wall/harmonic} or {wall/morse} :l
 one or more face/arg pairs may be appended :l
 face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l
-  args = coord epsilon \[alpha\] sigma cutoff
+  args for styles {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} :l
+    args = coord epsilon sigma cutoff
     coord = position of wall = EDGE or constant or variable
       EDGE = current lo or hi edge of simulation box
       constant = number like 0.0 or -30.0 (distance units)
       variable = "equal-style variable"_variable.html like v_x or v_wiggle
     epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
       epsilon can be a variable (see below)
-    alpha = width factor for wall-particle interaction (1/distance units)
-      [only] for {wall/morse}. alpha can be a variable (see below)
     sigma = size factor for wall-particle interaction (distance units)
       sigma can be a variable (see below)
     cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre
+  args for style {morse} :l
+    args = coord D_0 alpha r_0 cutoff
+    coord = position of wall = EDGE or constant or variable
+      EDGE = current lo or hi edge of simulation box
+      constant = number like 0.0 or -30.0 (distance units)
+      variable = "equal-style variable"_variable.html like v_x or v_wiggle
+    D_0 = depth of the potential (energy units)
+      D_0 can be a variable (see below)
+    alpha = width factor for wall-particle interaction (1/distance units)
+      alpha can be a variable (see below)
+    r_0 = distance of the potential minimum from the face of region (distance units)
+      r_0 can be a variable (see below)
+    cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre
 zero or more keyword/value pairs may be appended :l
 keyword = {units} or {fld} :l
   {units} value = {lattice} or {box}
@@ -155,12 +167,10 @@ constant K, and has units (energy/distance^2).  The input parameter
 spring is at the {cutoff}.  This is a repulsive-only spring since the
 interaction is truncated at the {cutoff}
 
-For the {wall/morse} style, one additional parameter {alpha} is required.
-Thus the parameters are in this order: {epsilon} as the depth of the
-Morse potential (D_0), {alpha} as the width parameter of the Morse
-potential, and {sigma} the location of the minimum (r_0)
-the wall.  {D_0} has energy units, {alpha} inverse distance units, and
-{r_0} distance units.
+For the {wall/morse} style, the three parameters are in this order:
+{D_0} the depth of the potential, {alpha} the width parameter, and
+{r_0} the location of the minimum.  {D_0} has energy units, {alpha}
+inverse distance units, and {r_0} distance units.
 
 For any wall, the {epsilon} and/or {sigma} and/or {alpha} parameter can
 be specified

From c74f5ae41683871ce2c42658c86baed680f6441d Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 22 Aug 2019 11:37:21 -0600
Subject: [PATCH 706/760] add another example to Howto chunk doc page

---
 doc/src/Howto_chunk.txt               | 16 ++++++++---
 doc/src/compute_chunk_spread_atom.txt | 39 +++++++++++++++++++++++----
 2 files changed, 47 insertions(+), 8 deletions(-)

diff --git a/doc/src/Howto_chunk.txt b/doc/src/Howto_chunk.txt
index e29cf13167..a4212914a1 100644
--- a/doc/src/Howto_chunk.txt
+++ b/doc/src/Howto_chunk.txt
@@ -136,7 +136,9 @@ The "compute chunk/spread/atom"_compute_chunk_spread_atom.html command
 spreads per-chunk values to each atom in the chunk, producing per-atom
 values as its output.  This can be useful for outputting per-chunk
 values to a per-atom "dump file"_dump.html.  Or for using an atom's
-associated chunk value in an "atom-style variable"_variable.html.
+associated chunk value in an "atom-style variable"_variable.html.  Or
+as input to the "fix ave/chunk"_fix_ave_chunk.html command to
+spatially average per-chunk values calculated by a per-chunk compute.
 
 The "compute reduce/chunk"_compute_reduce_chunk.html command reduces a
 peratom value across the atoms in each chunk to produce a value per
@@ -184,12 +186,20 @@ compute cc1 all chunk/atom c_cluster compress yes
 compute size all property/chunk cc1 count
 fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond ignore file tmp.histo :pre
 
-(6) An example of using a per-chunk value to apply per-atom forces to
+(6) An example for using a per-chunk value to apply per-atom forces to
 compress individual polymer chains (molecules) in a mixture, is
 explained on the "compute
 chunk/spread/atom"_compute_chunk_spread_atom.html command doc page.
 
-(7) An example of using one set of per-chunk values for molecule
+(7) An example for using one set of per-chunk values for molecule
 chunks, to create a 2nd set of micelle-scale chunks (clustered
 molecules, due to hydrophobicity), is explained on the "compute
 chunk/reduce"_compute_reduce_chunk.html command doc page.
+
+(8) An example for using one set of per-chunk values (dipole moment
+vectors) for molecule chunks, spreading the values to each atom in
+each chunk, then defining a second set of chunks as spatial bins, and
+using the "fix ave/chunk"_fix_ave_chunk.html command to calulate an
+average dipole moment vector for each bin.  This example is explained
+on the "compute chunk/spread/atom"_compute_chunk_spread_atom.html
+command doc page.
diff --git a/doc/src/compute_chunk_spread_atom.txt b/doc/src/compute_chunk_spread_atom.txt
index 4afb62683e..c84fe679ee 100644
--- a/doc/src/compute_chunk_spread_atom.txt
+++ b/doc/src/compute_chunk_spread_atom.txt
@@ -30,11 +30,18 @@ compute 1 all chunk/spread/atom mychunk c_com[*] c_gyration :pre
 [Description:]
 
 Define a calculation that "spreads" one or more per-chunk values to
-each atom in the chunk.  This can be useful for creating a "dump
-file"_dump.html where each atom lists info about the chunk it is in,
-e.g. for post-processing purposes.  It can also be used in "atom-style
-variables"_variable.html that need info about the chunk each atom is
-in.  Examples are given below.
+each atom in the chunk.  This can be useful in several scenarios:
+
+For creating a "dump file"_dump.html where each atom lists info about
+the chunk it is in, e.g. for post-processing purposes. :ulb,l
+
+To access chunk value in "atom-style variables"_variable.html that
+need info about the chunk each atom is in. :l
+
+To use the "fix ave/chunk"_fix_ave_chunk.html command to spatially
+average per-chunk values calculated by a per-chunk compute. :l,ule
+
+Examples are given below.
 
 In LAMMPS, chunks are collections of atoms defined by a "compute
 chunk/atom"_compute_chunk_atom.html command, which assigns each atom
@@ -148,6 +155,28 @@ thermo_style    custom step etotal press v_ave :pre
 
 :line
 
+Here is an example for using one set of chunks, defined for molecules,
+to compute the dipole moment vector for each chunk.  E.g. for water
+molecules. Then spreading those values to each atom in each chunk.
+Then defining a second set of chunks based on spatial bins.  And
+finally, using the "fix ave/chunk"_fix_ave_chunk.html command to
+calculate an average dipole moment vector per spatial bin.
+
+compute       cmol all chunk/atom molecule
+compute       dipole all dipole/chunk cmol
+compute       spread all chunk/spread/atom cmol c_dipole\[1\] c_dipole\[2\] c_dipole\[3\]
+compute       cspatial all chunk/atom bin/1d z lower 0.1 units reduced
+fix           ave all ave/chunk 100 10 1000 cspatial c_spread\[*\] :pre
+
+Note that the "fix ave/chunk"_fix_ave_chunk.html command requires
+per-atom values as input.  That is why the compute chunk/spread/atom
+command is used to assign per-chunk values to each atom in the chunk.
+If a molecule straddles bin boundaries, each of its atoms contributes
+in a weighted manner to the average dipole moment of the spatial bin
+it is in.
+
+:line
+
 [Output info:]
 
 This compute calculates a per-atom vector or array, which can be

From cb999ad65f31825dbc932127ef6db66201a6251c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 22 Aug 2019 13:46:24 -0400
Subject: [PATCH 707/760] fix typo

---
 doc/src/Howto_chunk.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/Howto_chunk.txt b/doc/src/Howto_chunk.txt
index a4212914a1..ef9b49f87c 100644
--- a/doc/src/Howto_chunk.txt
+++ b/doc/src/Howto_chunk.txt
@@ -199,7 +199,7 @@ chunk/reduce"_compute_reduce_chunk.html command doc page.
 (8) An example for using one set of per-chunk values (dipole moment
 vectors) for molecule chunks, spreading the values to each atom in
 each chunk, then defining a second set of chunks as spatial bins, and
-using the "fix ave/chunk"_fix_ave_chunk.html command to calulate an
+using the "fix ave/chunk"_fix_ave_chunk.html command to calculate an
 average dipole moment vector for each bin.  This example is explained
 on the "compute chunk/spread/atom"_compute_chunk_spread_atom.html
 command doc page.

From 09937c99418a798ae0cd62e3e21593065ddcb284 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Thu, 22 Aug 2019 18:36:36 -0400
Subject: [PATCH 708/760] Add missing npair style for KOKKOS when using CMake

---
 cmake/Modules/Packages/KOKKOS.cmake | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index 2f7d401802..0e5bf70a41 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -23,6 +23,7 @@ if(PKG_KOKKOS)
                          ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)
 
@@ -38,6 +39,7 @@ if(PKG_KOKKOS)
   # register kokkos-only styles
   RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h)
   RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h)
+  RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.h)
 
   if(PKG_USER-DPD)
     get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)

From f44470fe637a3e87d230c077c44010f00ced534b Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 23 Aug 2019 16:28:13 -0600
Subject: [PATCH 709/760] Added fcc and bcc examples for the Steinhardt-Nelson
 parameters

---
 doc/src/compute_orientorder_atom.txt |  4 +--
 src/steinhardt/in.bcc                | 47 ++++++++++++++++++++++++++++
 src/steinhardt/in.fcc                | 39 +++++++++++++++++++++++
 3 files changed, 88 insertions(+), 2 deletions(-)
 create mode 100644 src/steinhardt/in.bcc
 create mode 100644 src/steinhardt/in.fcc

diff --git a/doc/src/compute_orientorder_atom.txt b/doc/src/compute_orientorder_atom.txt
index 7327a7b1d3..2e83f3ea07 100644
--- a/doc/src/compute_orientorder_atom.txt
+++ b/doc/src/compute_orientorder_atom.txt
@@ -27,7 +27,7 @@ keyword = {cutoff} or {nnn} or {degrees} or {components}
 
 compute 1 all orientorder/atom
 compute 1 all orientorder/atom degrees 5 4 6 8 10 12 nnn NULL cutoff 1.5
-compute 1 all orientorder/atom degrees 4 6 components 6 nnn NULL cutoff 3.0 :pre
+compute 1 all orientorder/atom degrees 2 4 6 components 6 nnn NULL cutoff 3.0 :pre
 
 [Description:]
 
@@ -48,7 +48,7 @@ neighbors of the central atom.
 The angles theta and phi are the standard spherical polar angles
 defining the direction of the bond vector {rij}.
 The second equation defines {Ql}, which is a
-rotationally invariant scalar quantity obtained by summing
+rotationally invariant non-negative amplitude obtained by summing
 over all the components of degree {l}.
 
 The optional keyword {cutoff} defines the distance cutoff
diff --git a/src/steinhardt/in.bcc b/src/steinhardt/in.bcc
new file mode 100644
index 0000000000..acdfca3647
--- /dev/null
+++ b/src/steinhardt/in.bcc
@@ -0,0 +1,47 @@
+# Steinhardt-Nelson bond orientational order parameters for BCC
+
+variable  	rcut equal 3.0
+
+boundary	p p p
+
+atom_style	atomic
+neighbor	0.3 bin
+neigh_modify	delay 5
+
+# create geometry
+
+lattice		bcc 1.0
+region		box block 0 3 0 3 0 3
+create_box	1 box
+create_atoms	1 box
+
+mass		1 1.0
+
+# LJ potentials
+
+pair_style	lj/cut ${rcut}
+pair_coeff	* * 1.0 1.0 ${rcut}
+
+# initial velocities
+
+velocity     all create 5.0 482748
+fix	     1 all nve
+
+# 8 neighbors, perfect crystal
+
+compute 	qn all orientorder/atom degrees 5 4 6 8 10 12 nnn 8
+compute 	avqn all reduce ave c_qn[*] 
+
+thermo_style    custom step temp epair etotal c_avqn[*]
+
+run		0
+
+# 14 neighbors, perfect crystal dynamically melting
+
+uncompute       qn
+compute 	qn all orientorder/atom degrees 5 4 6 8 10 12 nnn 14
+
+timestep	0.003
+thermo		1
+
+run		20
diff --git a/src/steinhardt/in.fcc b/src/steinhardt/in.fcc
new file mode 100644
index 0000000000..6c6a919d7b
--- /dev/null
+++ b/src/steinhardt/in.fcc
@@ -0,0 +1,39 @@
+# Steinhardt-Nelson bond orientational order parameters for FCC
+
+variable  	rcut equal 3.0
+
+boundary	p p p
+
+atom_style	atomic
+neighbor	0.3 bin
+neigh_modify	delay 5
+
+# create geometry
+
+lattice		fcc 1.0
+region		box block 0 3 0 3 0 3
+create_box	1 box
+create_atoms	1 box
+
+mass		1 1.0
+
+# LJ potentials
+
+pair_style	lj/cut ${rcut}
+pair_coeff	* * 1.0 1.0 ${rcut}
+
+# initial velocities
+
+velocity     all create 5.0 482748
+fix	     1 all nve
+
+# 12 neighbors, perfect crystal dynamically melting
+
+compute 	qn all orientorder/atom # degrees 5 4 6 8 10 12 nnn 12
+compute 	avqn all reduce ave c_qn[*] 
+
+timestep	0.003
+thermo_style    custom step temp epair etotal c_avqn[*]
+thermo		1
+
+run		20

From aa9b805cc9c77cb774c6d5b329a48d87d8357e8e Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 23 Aug 2019 18:11:52 -0600
Subject: [PATCH 710/760] started on W_l

---
 {src => examples}/steinhardt/in.bcc |   0
 {src => examples}/steinhardt/in.fcc |   0
 src/compute_orientorder_atom.cpp    | 101 +++++++++++++++++-----------
 3 files changed, 63 insertions(+), 38 deletions(-)
 rename {src => examples}/steinhardt/in.bcc (100%)
 rename {src => examples}/steinhardt/in.fcc (100%)

diff --git a/src/steinhardt/in.bcc b/examples/steinhardt/in.bcc
similarity index 100%
rename from src/steinhardt/in.bcc
rename to examples/steinhardt/in.bcc
diff --git a/src/steinhardt/in.fcc b/examples/steinhardt/in.fcc
similarity index 100%
rename from src/steinhardt/in.fcc
rename to examples/steinhardt/in.fcc
diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp
index 266df575f9..258aad64b8 100644
--- a/src/compute_orientorder_atom.cpp
+++ b/src/compute_orientorder_atom.cpp
@@ -96,11 +96,11 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
       if (iarg+nqlist > narg)
         error->all(FLERR,"Illegal compute orientorder/atom command");
       qmax = 0;
-      for (int iw = 0; iw < nqlist; iw++) {
-        qlist[iw] = force->numeric(FLERR,arg[iarg+iw]);
-        if (qlist[iw] < 0)
+      for (int il = 0; il < nqlist; il++) {
+        qlist[il] = force->numeric(FLERR,arg[iarg+il]);
+        if (qlist[il] < 0)
           error->all(FLERR,"Illegal compute orientorder/atom command");
-        if (qlist[iw] > qmax) qmax = qlist[iw];
+        if (qlist[il] > qmax) qmax = qlist[il];
       }
       iarg += nqlist;
     } else if (strcmp(arg[iarg],"components") == 0) {
@@ -111,9 +111,9 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
       if (qlcomp <= 0)
         error->all(FLERR,"Illegal compute orientorder/atom command");
       iqlcomp = -1;
-      for (int iw = 0; iw < nqlist; iw++)
-        if (qlcomp == qlist[iw]) {
-          iqlcomp = iw;
+      for (int il = 0; il < nqlist; il++)
+        if (qlcomp == qlist[il]) {
+          iqlcomp = il;
           break;
         }
       if (iqlcomp < 0)
@@ -274,8 +274,8 @@ void ComputeOrientOrderAtom::compute_peratom()
       // if not nnn neighbors, order parameter = 0;
 
       if ((ncount == 0) || (ncount < nnn)) {
-        for (int iw = 0; iw < nqlist; iw++)
-          qn[iw] = 0.0;
+        for (int il = 0; il < nqlist; il++)
+          qn[il] = 0.0;
         continue;
       }
 
@@ -403,13 +403,13 @@ void ComputeOrientOrderAtom::select3(int k, int n, double *arr, int *iarr, doubl
 void ComputeOrientOrderAtom::calc_boop(double **rlist,
                                        int ncount, double qn[],
                                        int qlist[], int nqlist) {
-  for (int iw = 0; iw < nqlist; iw++) {
-    int n = qlist[iw];
+  for (int il = 0; il < nqlist; il++) {
+    int l = qlist[il];
 
-    qn[iw] = 0.0;
-    for(int m = 0; m < 2*n+1; m++) {
-      qnm_r[iw][m] = 0.0;
-      qnm_i[iw][m] = 0.0;
+    qn[il] = 0.0;
+    for(int m = 0; m < 2*l+1; m++) {
+      qnm_r[il][m] = 0.0;
+      qnm_i[il][m] = 0.0;
     }
   }
 
@@ -433,24 +433,24 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
       expphi_i *= rxymaginv;
     }
 
-    for (int iw = 0; iw < nqlist; iw++) {
-      int n = qlist[iw];
+    for (int il = 0; il < nqlist; il++) {
+      int l = qlist[il];
 
-      qnm_r[iw][n] += polar_prefactor(n, 0, costheta);
+      qnm_r[il][l] += polar_prefactor(l, 0, costheta);
       double expphim_r = expphi_r;
       double expphim_i = expphi_i;
-      for(int m = 1; m <= +n; m++) {
-        double prefactor = polar_prefactor(n, m, costheta);
+      for(int m = 1; m <= +l; m++) {
+        double prefactor = polar_prefactor(l, m, costheta);
         double c_r = prefactor * expphim_r;
         double c_i = prefactor * expphim_i;
-        qnm_r[iw][m+n] += c_r;
-        qnm_i[iw][m+n] += c_i;
+        qnm_r[il][m+l] += c_r;
+        qnm_i[il][m+l] += c_i;
         if(m & 1) {
-          qnm_r[iw][-m+n] -= c_r;
-          qnm_i[iw][-m+n] += c_i;
+          qnm_r[il][-m+l] -= c_r;
+          qnm_i[il][-m+l] += c_i;
         } else {
-          qnm_r[iw][-m+n] += c_r;
-          qnm_i[iw][-m+n] -= c_i;
+          qnm_r[il][-m+l] += c_r;
+          qnm_i[il][-m+l] -= c_i;
         }
         double tmp_r = expphim_r*expphi_r - expphim_i*expphi_i;
         double tmp_i = expphim_r*expphi_i + expphim_i*expphi_r;
@@ -461,30 +461,55 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
     }
   }
 
+  // calculate Q_l
+
   double fac = sqrt(MY_4PI) / ncount;
   double normfac = 0.0;
-  for (int iw = 0; iw < nqlist; iw++) {
-    int n = qlist[iw];
+  int jcount = 0;
+  for (int il = 0; il < nqlist; il++) {
+    int l = qlist[il];
     double qm_sum = 0.0;
-    for(int m = 0; m < 2*n+1; m++) {
-      qm_sum += qnm_r[iw][m]*qnm_r[iw][m] + qnm_i[iw][m]*qnm_i[iw][m];
-      //      printf("Ylm^2 = %d %d %g\n",n,m,
-      //     qnm_r[iw][m]*qnm_r[iw][m] + qnm_i[iw][m]*qnm_i[iw][m]);
-    }
-    qn[iw] = fac * sqrt(qm_sum / (2*n+1));
-    if (qlcompflag && iqlcomp == iw) normfac = 1.0/sqrt(qm_sum);
+    for(int m = 0; m < 2*l+1; m++)
+      qm_sum += qnm_r[il][m]*qnm_r[il][m] + qnm_i[il][m]*qnm_i[il][m];
+
+    qn[jcount++] = fac * sqrt(qm_sum / (2*l+1));
+    if (qlcompflag && iqlcomp == il) normfac = 1.0/sqrt(qm_sum);
 
   }
 
+  // TODO: 
+  // 1. Need to allocate extra memory in qn[] for this option
+  // 2. Need to add keyword option
+  // 3. Need to caclulate Clebsch-Gordan/Wigner 3j coefficients
+  // 4. Compate to bcc values in /Users/athomps/netapp/codes/MatMiner/matminer/matminer/featurizers/boop
+
+//   // calculate W_l
+
+//   if (wlflag) {
+//     for (int il = 0; il < nqlist; il++) {
+//       int l = qlist[il];
+//       double wlsum = 0.0;
+//       for(int m1 = 0; m1 < 2*l+1; m1++) {
+//         for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1; m2++)) {
+//           int m = m1 + m2 - l;
+//           qm1qm2_r = qnm_r[il][m1]*qnm_r[il][m2] - qnm_i[il][m1]*qnm_i[il][m2];
+//           qm1qm2_i = qnm_r[il][m1]*qnm_i[il][m2] + qnm_i[il][m1]*qnm_r[il][m2];
+//           wlsum += (qm1qm2_r*qnm_r[il][m] + qm1qm2_i*qnm_i[il][m])*cg; 
+//         }
+//       }
+//       qn[jcount++] = wlsum;
+//     }
+//   }
+
   // output of the complex vector
 
   if (qlcompflag) {
-    int j = nqlist;
     for(int m = 0; m < 2*qlcomp+1; m++) {
-      qn[j++] = qnm_r[iqlcomp][m] * normfac;
-      qn[j++] = qnm_i[iqlcomp][m] * normfac;
+      qn[jcount++] = qnm_r[iqlcomp][m] * normfac;
+      qn[jcount++] = qnm_i[iqlcomp][m] * normfac;
     }
   }
+
 }
 
 /* ----------------------------------------------------------------------

From 8e1b3116a7d9bc91c772a3cb07d04d036c000854 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 23 Aug 2019 22:29:41 -0600
Subject: [PATCH 711/760] Added Clebsch-Gordan coefficients

---
 src/compute_orientorder_atom.cpp | 357 ++++++++++++++++++++++++++++---
 src/compute_orientorder_atom.h   |  10 +-
 2 files changed, 337 insertions(+), 30 deletions(-)

diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp
index 258aad64b8..0ffab48332 100644
--- a/src/compute_orientorder_atom.cpp
+++ b/src/compute_orientorder_atom.cpp
@@ -56,6 +56,7 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
 
   nnn = 12;
   cutsq = 0.0;
+  wlflag = 0;
   qlcompflag = 0;
 
   // specify which orders to request
@@ -103,6 +104,13 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
         if (qlist[il] > qmax) qmax = qlist[il];
       }
       iarg += nqlist;
+    } else if (strcmp(arg[iarg],"wlparams") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute orientorder/atom command");
+      if (strcmp(arg[iarg+1],"yes") == 0) wlflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) wlflag = 0;
+      else error->all(FLERR,"Illegal compute orientorder/atom command");
+      iarg += 2;
     } else if (strcmp(arg[iarg],"components") == 0) {
       qlcompflag = 1;
       if (iarg+2 > narg)
@@ -130,8 +138,9 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
     } else error->all(FLERR,"Illegal compute orientorder/atom command");
   }
 
-  if (qlcompflag) ncol = nqlist + 2*(2*qlcomp+1);
-  else ncol = nqlist;
+  ncol = nqlist;
+  if (wlflag) ncol += nqlist;
+  if (qlcompflag) ncol += nqlist + 2*(2*qlcomp+1);
 
   peratom_flag = 1;
   size_peratom_cols = ncol;
@@ -151,7 +160,7 @@ ComputeOrientOrderAtom::~ComputeOrientOrderAtom()
   memory->destroy(qlist);
   memory->destroy(qnm_r);
   memory->destroy(qnm_i);
-
+  memory->destroy(cglist);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -183,6 +192,8 @@ void ComputeOrientOrderAtom::init()
     if (strcmp(modify->compute[i]->style,"orientorder/atom") == 0) count++;
   if (count > 1 && comm->me == 0)
     error->warning(FLERR,"More than one compute orientorder/atom");
+
+  if (wlflag) init_clebsch_gordan();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -274,8 +285,8 @@ void ComputeOrientOrderAtom::compute_peratom()
       // if not nnn neighbors, order parameter = 0;
 
       if ((ncount == 0) || (ncount < nnn)) {
-        for (int il = 0; il < nqlist; il++)
-          qn[il] = 0.0;
+        for (int jj = 0; jj < ncol; jj++)
+          qn[jj] = 0.0;
         continue;
       }
 
@@ -461,52 +472,71 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
     }
   }
 
+  // convert sums to averages
+
+  double facn = 1.0 / ncount;
+  for (int il = 0; il < nqlist; il++) {
+    int l = qlist[il];
+    for(int m = 0; m < 2*l+1; m++) {
+      qnm_r[il][m] *= facn;
+      qnm_i[il][m] *= facn;
+    }
+  }
+
   // calculate Q_l
 
-  double fac = sqrt(MY_4PI) / ncount;
+  double facpi = sqrt(MY_4PI);
   double normfac = 0.0;
-  int jcount = 0;
+  int jj = 0;
   for (int il = 0; il < nqlist; il++) {
     int l = qlist[il];
     double qm_sum = 0.0;
     for(int m = 0; m < 2*l+1; m++)
       qm_sum += qnm_r[il][m]*qnm_r[il][m] + qnm_i[il][m]*qnm_i[il][m];
 
-    qn[jcount++] = fac * sqrt(qm_sum / (2*l+1));
+    for(int m = 0; m < 2*l+1; m++)
+      printf("Q_l = %d %g %g\n",l, qnm_r[il][m], qnm_i[il][m]);
+
+    qn[jj++] = facpi * sqrt(qm_sum / (2*l+1) );
     if (qlcompflag && iqlcomp == il) normfac = 1.0/sqrt(qm_sum);
 
   }
 
   // TODO: 
-  // 1. Need to allocate extra memory in qn[] for this option
-  // 2. Need to add keyword option
+  // 1. [done]Need to allocate extra memory in qnarray[] for this option
+  // 2. [done]Need to add keyword option
   // 3. Need to caclulate Clebsch-Gordan/Wigner 3j coefficients
-  // 4. Compate to bcc values in /Users/athomps/netapp/codes/MatMiner/matminer/matminer/featurizers/boop
+  //     (Can try getting them from boop.py first)
+  // 5. Compate to bcc values in /Users/athomps/netapp/codes/MatMiner/matminer/matminer/featurizers/boop.py
 
-//   // calculate W_l
+  // calculate W_l
 
-//   if (wlflag) {
-//     for (int il = 0; il < nqlist; il++) {
-//       int l = qlist[il];
-//       double wlsum = 0.0;
-//       for(int m1 = 0; m1 < 2*l+1; m1++) {
-//         for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1; m2++)) {
-//           int m = m1 + m2 - l;
-//           qm1qm2_r = qnm_r[il][m1]*qnm_r[il][m2] - qnm_i[il][m1]*qnm_i[il][m2];
-//           qm1qm2_i = qnm_r[il][m1]*qnm_i[il][m2] + qnm_i[il][m1]*qnm_r[il][m2];
-//           wlsum += (qm1qm2_r*qnm_r[il][m] + qm1qm2_i*qnm_i[il][m])*cg; 
-//         }
-//       }
-//       qn[jcount++] = wlsum;
-//     }
-//   }
+  if (wlflag) {
+    int idxcg_count = 0;
+    for (int il = 0; il < nqlist; il++) {
+      int l = qlist[il];
+      double wlsum = 0.0;
+      for(int m1 = 0; m1 < 2*l+1; m1++) {
+        for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) {
+          int m = m1 + m2 - l;
+          double qm1qm2_r = qnm_r[il][m1]*qnm_r[il][m2] - qnm_i[il][m1]*qnm_i[il][m2];
+          double qm1qm2_i = qnm_r[il][m1]*qnm_i[il][m2] + qnm_i[il][m1]*qnm_r[il][m2];
+          wlsum += (qm1qm2_r*qnm_r[il][m] + qm1qm2_i*qnm_i[il][m])*cglist[idxcg_count];
+          idxcg_count++;
+        }
+      }
+      // This matches boop.py output, with cg==1
+      printf("W_l = %d %g\n",l,wlsum);
+      qn[jj++] = wlsum/sqrt(2*l+1);
+    }
+  }
 
   // output of the complex vector
 
   if (qlcompflag) {
     for(int m = 0; m < 2*qlcomp+1; m++) {
-      qn[jcount++] = qnm_r[iqlcomp][m] * normfac;
-      qn[jcount++] = qnm_i[iqlcomp][m] * normfac;
+      qn[jj++] = qnm_r[iqlcomp][m] * normfac;
+      qn[jj++] = qnm_i[iqlcomp][m] * normfac;
     }
   }
 
@@ -567,3 +597,272 @@ double ComputeOrientOrderAtom::associated_legendre(int l, int m, double x)
 
   return p;
 }
+
+/* ----------------------------------------------------------------------
+   assign Clebsch-Gordan coefficients with l1=l2=l
+   using the quasi-binomial formula VMK 8.2.1(3)
+------------------------------------------------------------------------- */
+
+void ComputeOrientOrderAtom::init_clebsch_gordan()
+{
+  double sum,dcg,sfaccg;
+  int m, aa2, bb2, cc2, j1, j2, j;
+  int ifac, idxcg_count;
+
+  idxcg_count = 0;
+  for (int il = 0; il < nqlist; il++) {
+    int l = qlist[il];
+    for(int m1 = 0; m1 < 2*l+1; m1++) {
+      for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) {
+        idxcg_count++;
+      }
+    }
+  }
+  idxcg_max = idxcg_count;
+  memory->create(cglist, idxcg_max, "computeorientorderatom:cglist");
+
+  idxcg_count = 0;
+  for (int il = 0; il < nqlist; il++) {
+    int l = qlist[il];
+    j1 = j2 = j = l;
+    for(int m1 = 0; m1 < 2*l+1; m1++) {
+        aa2 = m1 - j1;
+        for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) {
+          bb2 = m2 - j2;
+          m = (aa2 + bb2 + j) / 2;
+          
+          sum = 0.0;
+          for (int z = MAX(0, MAX(-(j - j2 + aa2)
+                                  , -(j - j1 - bb2) ));
+               z <= MIN((j1 + j2 - j),
+                        MIN((j1 - aa2), (j2 + bb2)));
+               z++) {
+            ifac = z % 2 ? -1 : 1;
+            sum += ifac /
+              (factorial(z) *
+               factorial((j1 + j2 - j) - z) *
+               factorial((j1 - aa2) - z) *
+               factorial((j2 + bb2) - z) *
+               factorial((j - j2 + aa2) + z) *
+               factorial((j - j1 - bb2) + z));
+          }
+          
+          cc2 = m - j;
+          dcg = deltacg(j1, j2, j);
+          sfaccg = sqrt(factorial((j1 + aa2)) *
+                        factorial((j1 - aa2)) *
+                        factorial((j2 + bb2)) *
+                        factorial((j2 - bb2)) *
+                        factorial((j  + cc2)) *
+                        factorial((j  - cc2)) *
+                        (j + 1));
+          
+          cglist[idxcg_count] = sum * dcg * sfaccg;
+          idxcg_count++;
+        }
+      }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   factorial n, wrapper for precomputed table
+------------------------------------------------------------------------- */
+
+double ComputeOrientOrderAtom::factorial(int n)
+{
+  if (n < 0 || n > nmaxfactorial) {
+    char str[128];
+    sprintf(str, "Invalid argument to factorial %d", n);
+    error->all(FLERR, str);
+  }
+
+  return nfac_table[n];
+}
+
+/* ----------------------------------------------------------------------
+   factorial n table, size SNA::nmaxfactorial+1
+------------------------------------------------------------------------- */
+
+const double ComputeOrientOrderAtom::nfac_table[] = {
+  1,
+  1,
+  2,
+  6,
+  24,
+  120,
+  720,
+  5040,
+  40320,
+  362880,
+  3628800,
+  39916800,
+  479001600,
+  6227020800,
+  87178291200,
+  1307674368000,
+  20922789888000,
+  355687428096000,
+  6.402373705728e+15,
+  1.21645100408832e+17,
+  2.43290200817664e+18,
+  5.10909421717094e+19,
+  1.12400072777761e+21,
+  2.5852016738885e+22,
+  6.20448401733239e+23,
+  1.5511210043331e+25,
+  4.03291461126606e+26,
+  1.08888694504184e+28,
+  3.04888344611714e+29,
+  8.8417619937397e+30,
+  2.65252859812191e+32,
+  8.22283865417792e+33,
+  2.63130836933694e+35,
+  8.68331761881189e+36,
+  2.95232799039604e+38,
+  1.03331479663861e+40,
+  3.71993326789901e+41,
+  1.37637530912263e+43,
+  5.23022617466601e+44,
+  2.03978820811974e+46,
+  8.15915283247898e+47,
+  3.34525266131638e+49,
+  1.40500611775288e+51,
+  6.04152630633738e+52,
+  2.65827157478845e+54,
+  1.1962222086548e+56,
+  5.50262215981209e+57,
+  2.58623241511168e+59,
+  1.24139155925361e+61,
+  6.08281864034268e+62,
+  3.04140932017134e+64,
+  1.55111875328738e+66,
+  8.06581751709439e+67,
+  4.27488328406003e+69,
+  2.30843697339241e+71,
+  1.26964033536583e+73,
+  7.10998587804863e+74,
+  4.05269195048772e+76,
+  2.35056133128288e+78,
+  1.3868311854569e+80,
+  8.32098711274139e+81,
+  5.07580213877225e+83,
+  3.14699732603879e+85,
+  1.98260831540444e+87,
+  1.26886932185884e+89,
+  8.24765059208247e+90,
+  5.44344939077443e+92,
+  3.64711109181887e+94,
+  2.48003554243683e+96,
+  1.71122452428141e+98,
+  1.19785716699699e+100,
+  8.50478588567862e+101,
+  6.12344583768861e+103,
+  4.47011546151268e+105,
+  3.30788544151939e+107,
+  2.48091408113954e+109,
+  1.88549470166605e+111,
+  1.45183092028286e+113,
+  1.13242811782063e+115,
+  8.94618213078297e+116,
+  7.15694570462638e+118,
+  5.79712602074737e+120,
+  4.75364333701284e+122,
+  3.94552396972066e+124,
+  3.31424013456535e+126,
+  2.81710411438055e+128,
+  2.42270953836727e+130,
+  2.10775729837953e+132,
+  1.85482642257398e+134,
+  1.65079551609085e+136,
+  1.48571596448176e+138,
+  1.3520015276784e+140,
+  1.24384140546413e+142,
+  1.15677250708164e+144,
+  1.08736615665674e+146,
+  1.03299784882391e+148,
+  9.91677934870949e+149,
+  9.61927596824821e+151,
+  9.42689044888324e+153,
+  9.33262154439441e+155,
+  9.33262154439441e+157,
+  9.42594775983835e+159,
+  9.61446671503512e+161,
+  9.90290071648618e+163,
+  1.02990167451456e+166,
+  1.08139675824029e+168,
+  1.14628056373471e+170,
+  1.22652020319614e+172,
+  1.32464181945183e+174,
+  1.44385958320249e+176,
+  1.58824554152274e+178,
+  1.76295255109024e+180,
+  1.97450685722107e+182,
+  2.23119274865981e+184,
+  2.54355973347219e+186,
+  2.92509369349301e+188,
+  3.3931086844519e+190,
+  3.96993716080872e+192,
+  4.68452584975429e+194,
+  5.5745857612076e+196,
+  6.68950291344912e+198,
+  8.09429852527344e+200,
+  9.8750442008336e+202,
+  1.21463043670253e+205,
+  1.50614174151114e+207,
+  1.88267717688893e+209,
+  2.37217324288005e+211,
+  3.01266001845766e+213,
+  3.8562048236258e+215,
+  4.97450422247729e+217,
+  6.46685548922047e+219,
+  8.47158069087882e+221,
+  1.118248651196e+224,
+  1.48727070609069e+226,
+  1.99294274616152e+228,
+  2.69047270731805e+230,
+  3.65904288195255e+232,
+  5.01288874827499e+234,
+  6.91778647261949e+236,
+  9.61572319694109e+238,
+  1.34620124757175e+241,
+  1.89814375907617e+243,
+  2.69536413788816e+245,
+  3.85437071718007e+247,
+  5.5502938327393e+249,
+  8.04792605747199e+251,
+  1.17499720439091e+254,
+  1.72724589045464e+256,
+  2.55632391787286e+258,
+  3.80892263763057e+260,
+  5.71338395644585e+262,
+  8.62720977423323e+264,
+  1.31133588568345e+267,
+  2.00634390509568e+269,
+  3.08976961384735e+271,
+  4.78914290146339e+273,
+  7.47106292628289e+275,
+  1.17295687942641e+278,
+  1.85327186949373e+280,
+  2.94670227249504e+282,
+  4.71472363599206e+284,
+  7.59070505394721e+286,
+  1.22969421873945e+289,
+  2.0044015765453e+291,
+  3.28721858553429e+293,
+  5.42391066613159e+295,
+  9.00369170577843e+297,
+  1.503616514865e+300, // nmaxfactorial = 167
+};
+
+/* ----------------------------------------------------------------------
+   the function delta given by VMK Eq. 8.2(1)
+------------------------------------------------------------------------- */
+
+double ComputeOrientOrderAtom::deltacg(int j1, int j2, int j)
+{
+  double sfaccg = factorial((j1 + j2 + j) + 1);
+  return sqrt(factorial((j1 + j2 - j)) *
+              factorial((j1 - j2 + j)) *
+              factorial((-j1 + j2 + j)) / sfaccg);
+}
+
diff --git a/src/compute_orientorder_atom.h b/src/compute_orientorder_atom.h
index d5905df63b..b824e736f9 100644
--- a/src/compute_orientorder_atom.h
+++ b/src/compute_orientorder_atom.h
@@ -33,7 +33,7 @@ class ComputeOrientOrderAtom : public Compute {
   void compute_peratom();
   double memory_usage();
   double cutsq;
-  int iqlcomp, qlcomp, qlcompflag;
+  int iqlcomp, qlcomp, qlcompflag, wlflag;
   int *qlist;
   int nqlist;
 
@@ -55,6 +55,14 @@ class ComputeOrientOrderAtom : public Compute {
 
   double polar_prefactor(int, int, double);
   double associated_legendre(int, int, double);
+
+  static const int nmaxfactorial = 167;
+  static const double nfac_table[];
+  double factorial(int);
+  void init_clebsch_gordan();
+  double deltacg(int, int, int);
+  double *cglist;
+  int idxcg_max;
 };
 
 }

From f8e3ea2839bb4c2c82790a6b4bebd8428cbe8570 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 25 Aug 2019 12:06:25 -0600
Subject: [PATCH 712/760] Added Wlhat

---
 src/compute_orientorder_atom.cpp | 170 ++++++++++++++++++-------------
 src/compute_orientorder_atom.h   |   5 +-
 2 files changed, 102 insertions(+), 73 deletions(-)

diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp
index 0ffab48332..b85f30d339 100644
--- a/src/compute_orientorder_atom.cpp
+++ b/src/compute_orientorder_atom.cpp
@@ -43,12 +43,14 @@ using namespace std;
   #define MY_EPSILON (10.0*2.220446049250313e-16)
 #endif
 
+#define QEPSILON 1.0e-6
+
 /* ---------------------------------------------------------------------- */
 
 ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg),
   qlist(NULL), distsq(NULL), nearest(NULL), rlist(NULL),
-  qnarray(NULL), qnm_r(NULL), qnm_i(NULL)
+  qnarray(NULL), qnm_r(NULL), qnm_i(NULL), cglist(NULL)
 {
   if (narg < 3 ) error->all(FLERR,"Illegal compute orientorder/atom command");
 
@@ -57,6 +59,7 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
   nnn = 12;
   cutsq = 0.0;
   wlflag = 0;
+  wlhatflag = 0;
   qlcompflag = 0;
 
   // specify which orders to request
@@ -104,27 +107,32 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
         if (qlist[il] > qmax) qmax = qlist[il];
       }
       iarg += nqlist;
-    } else if (strcmp(arg[iarg],"wlparams") == 0) {
+    } else if (strcmp(arg[iarg],"wl") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute orientorder/atom command");
       if (strcmp(arg[iarg+1],"yes") == 0) wlflag = 1;
       else if (strcmp(arg[iarg+1],"no") == 0) wlflag = 0;
       else error->all(FLERR,"Illegal compute orientorder/atom command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"wl/hat") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute orientorder/atom command");
+      if (strcmp(arg[iarg+1],"yes") == 0) wlhatflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) wlhatflag = 0;
+      else error->all(FLERR,"Illegal compute orientorder/atom command");
+      iarg += 2;
     } else if (strcmp(arg[iarg],"components") == 0) {
       qlcompflag = 1;
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute orientorder/atom command");
       qlcomp = force->numeric(FLERR,arg[iarg+1]);
-      if (qlcomp <= 0)
-        error->all(FLERR,"Illegal compute orientorder/atom command");
       iqlcomp = -1;
       for (int il = 0; il < nqlist; il++)
         if (qlcomp == qlist[il]) {
           iqlcomp = il;
           break;
         }
-      if (iqlcomp < 0)
+      if (iqlcomp == -1)
         error->all(FLERR,"Illegal compute orientorder/atom command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"cutoff") == 0) {
@@ -140,7 +148,8 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
 
   ncol = nqlist;
   if (wlflag) ncol += nqlist;
-  if (qlcompflag) ncol += nqlist + 2*(2*qlcomp+1);
+  if (wlhatflag) ncol += nqlist;
+  if (qlcompflag) ncol += 2*(2*qlcomp+1);
 
   peratom_flag = 1;
   size_peratom_cols = ncol;
@@ -175,8 +184,8 @@ void ComputeOrientOrderAtom::init()
     error->all(FLERR,"Compute orientorder/atom cutoff is "
                "longer than pairwise cutoff");
 
-  memory->create(qnm_r,qmax,2*qmax+1,"orientorder/atom:qnm_r");
-  memory->create(qnm_i,qmax,2*qmax+1,"orientorder/atom:qnm_i");
+  memory->create(qnm_r,nqlist,2*qmax+1,"orientorder/atom:qnm_r");
+  memory->create(qnm_i,nqlist,2*qmax+1,"orientorder/atom:qnm_i");
 
   // need an occasional full neighbor list
 
@@ -193,7 +202,7 @@ void ComputeOrientOrderAtom::init()
   if (count > 1 && comm->me == 0)
     error->warning(FLERR,"More than one compute orientorder/atom");
 
-  if (wlflag) init_clebsch_gordan();
+  if (wlflag || wlhatflag) init_clebsch_gordan();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -298,6 +307,7 @@ void ComputeOrientOrderAtom::compute_peratom()
       }
 
       calc_boop(rlist, ncount, qn, qlist, nqlist);
+
     }
   }
 }
@@ -414,10 +424,9 @@ void ComputeOrientOrderAtom::select3(int k, int n, double *arr, int *iarr, doubl
 void ComputeOrientOrderAtom::calc_boop(double **rlist,
                                        int ncount, double qn[],
                                        int qlist[], int nqlist) {
+
   for (int il = 0; il < nqlist; il++) {
     int l = qlist[il];
-
-    qn[il] = 0.0;
     for(int m = 0; m < 2*l+1; m++) {
       qnm_r[il][m] = 0.0;
       qnm_i[il][m] = 0.0;
@@ -484,30 +493,29 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
   }
 
   // calculate Q_l
+  // NOTE: optional W_l_hat and components of Q_qlcomp use these stored Q_l values 
 
-  double facpi = sqrt(MY_4PI);
-  double normfac = 0.0;
   int jj = 0;
   for (int il = 0; il < nqlist; il++) {
     int l = qlist[il];
+    double qnormfac = sqrt(MY_4PI/(2*l+1));
     double qm_sum = 0.0;
     for(int m = 0; m < 2*l+1; m++)
       qm_sum += qnm_r[il][m]*qnm_r[il][m] + qnm_i[il][m]*qnm_i[il][m];
-
-    for(int m = 0; m < 2*l+1; m++)
-      printf("Q_l = %d %g %g\n",l, qnm_r[il][m], qnm_i[il][m]);
-
-    qn[jj++] = facpi * sqrt(qm_sum / (2*l+1) );
-    if (qlcompflag && iqlcomp == il) normfac = 1.0/sqrt(qm_sum);
-
+    qn[jj++] = qnormfac * sqrt(qm_sum);
   }
 
   // TODO: 
   // 1. [done]Need to allocate extra memory in qnarray[] for this option
   // 2. [done]Need to add keyword option
-  // 3. Need to caclulate Clebsch-Gordan/Wigner 3j coefficients
+  // 3. [done]Need to caclulate Clebsch-Gordan/Wigner 3j coefficients
   //     (Can try getting them from boop.py first)
-  // 5. Compate to bcc values in /Users/athomps/netapp/codes/MatMiner/matminer/matminer/featurizers/boop.py
+  // 5. [done]Compare to bcc values in /Users/athomps/netapp/codes/MatMiner/matminer/matminer/featurizers/boop.py
+  // 6. [done]I get the right answer for W_l, but need to make sure that factor of 1/sqrt(l+1) is right for cglist
+  // 7. Add documentation
+  // 8. [done] run valgrind
+  // 9. [done] Add Wlhat
+  // 10. Update memory_usage()
 
   // calculate W_l
 
@@ -525,18 +533,54 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
           idxcg_count++;
         }
       }
-      // This matches boop.py output, with cg==1
-      printf("W_l = %d %g\n",l,wlsum);
       qn[jj++] = wlsum/sqrt(2*l+1);
     }
   }
 
-  // output of the complex vector
+  // calculate W_l_hat
+
+  if (wlhatflag) {
+    int idxcg_count = 0;
+    for (int il = 0; il < nqlist; il++) {
+      int l = qlist[il];
+      double wlsum = 0.0;
+      for(int m1 = 0; m1 < 2*l+1; m1++) {
+        for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) {
+          int m = m1 + m2 - l;
+          double qm1qm2_r = qnm_r[il][m1]*qnm_r[il][m2] - qnm_i[il][m1]*qnm_i[il][m2];
+          double qm1qm2_i = qnm_r[il][m1]*qnm_i[il][m2] + qnm_i[il][m1]*qnm_r[il][m2];
+          wlsum += (qm1qm2_r*qnm_r[il][m] + qm1qm2_i*qnm_i[il][m])*cglist[idxcg_count];
+          idxcg_count++;
+        }
+      }
+  //      Whats = [w/(q/np.sqrt(np.pi * 4 / (2 * l + 1)))**3 if abs(q) > 1.0e-6 else 0.0 for l,q,w in zip(range(1,max_l+1),Qs,Ws)]
+      if (qn[il] < QEPSILON)
+        qn[jj++] = 0.0;
+      else {
+        double qnormfac = sqrt(MY_4PI/(2*l+1));
+        double qnfac = qnormfac/qn[il];
+        qn[jj++] = wlsum/sqrt(2*l+1)*(qnfac*qnfac*qnfac);
+      }
+    }
+  }
+
+  // Calculate components of Q_l, for l=qlcomp
 
   if (qlcompflag) {
-    for(int m = 0; m < 2*qlcomp+1; m++) {
-      qn[jj++] = qnm_r[iqlcomp][m] * normfac;
-      qn[jj++] = qnm_i[iqlcomp][m] * normfac;
+    int il = iqlcomp;
+    int l = qlcomp;
+    if (qn[il] < QEPSILON)
+      for(int m = 0; m < 2*l+1; m++) {
+        qn[jj++] = 0.0;
+        qn[jj++] = 0.0;
+      }
+    else {
+      double qnormfac = sqrt(MY_4PI/(2*l+1));
+      double qnfac = qnormfac/qn[il];
+      for(int m = 0; m < 2*l+1; m++) {
+        qn[jj++] = qnm_r[il][m] * qnfac;
+        qn[jj++] = qnm_i[il][m] * qnfac;
+      }
     }
   }
 
@@ -599,24 +643,23 @@ double ComputeOrientOrderAtom::associated_legendre(int l, int m, double x)
 }
 
 /* ----------------------------------------------------------------------
-   assign Clebsch-Gordan coefficients with l1=l2=l
+   assign Clebsch-Gordan coefficients
    using the quasi-binomial formula VMK 8.2.1(3)
+   specialized for case j1=j2=j=l
 ------------------------------------------------------------------------- */
 
 void ComputeOrientOrderAtom::init_clebsch_gordan()
 {
-  double sum,dcg,sfaccg;
-  int m, aa2, bb2, cc2, j1, j2, j;
+  double sum,dcg,sfaccg, sfac1, sfac2;
+  int m, aa2, bb2, cc2;
   int ifac, idxcg_count;
 
   idxcg_count = 0;
   for (int il = 0; il < nqlist; il++) {
     int l = qlist[il];
-    for(int m1 = 0; m1 < 2*l+1; m1++) {
-      for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) {
+    for(int m1 = 0; m1 < 2*l+1; m1++)
+      for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++)
         idxcg_count++;
-      }
-    }
   }
   idxcg_max = idxcg_count;
   memory->create(cglist, idxcg_max, "computeorientorderatom:cglist");
@@ -624,39 +667,38 @@ void ComputeOrientOrderAtom::init_clebsch_gordan()
   idxcg_count = 0;
   for (int il = 0; il < nqlist; il++) {
     int l = qlist[il];
-    j1 = j2 = j = l;
     for(int m1 = 0; m1 < 2*l+1; m1++) {
-        aa2 = m1 - j1;
+        aa2 = m1 - l;
         for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) {
-          bb2 = m2 - j2;
-          m = (aa2 + bb2 + j) / 2;
+          bb2 = m2 - l;
+          m = aa2 + bb2 + l;
           
           sum = 0.0;
-          for (int z = MAX(0, MAX(-(j - j2 + aa2)
-                                  , -(j - j1 - bb2) ));
-               z <= MIN((j1 + j2 - j),
-                        MIN((j1 - aa2), (j2 + bb2)));
-               z++) {
+          for (int z = MAX(0, MAX(-aa2, bb2));
+               z <= MIN(l, MIN(l - aa2, l + bb2)); z++) {
             ifac = z % 2 ? -1 : 1;
             sum += ifac /
               (factorial(z) *
-               factorial((j1 + j2 - j) - z) *
-               factorial((j1 - aa2) - z) *
-               factorial((j2 + bb2) - z) *
-               factorial((j - j2 + aa2) + z) *
-               factorial((j - j1 - bb2) + z));
+               factorial(l - z) *
+               factorial(l - aa2 - z) *
+               factorial(l + bb2 - z) *
+               factorial(aa2 + z) *
+               factorial(-bb2 + z));
           }
           
-          cc2 = m - j;
-          dcg = deltacg(j1, j2, j);
-          sfaccg = sqrt(factorial((j1 + aa2)) *
-                        factorial((j1 - aa2)) *
-                        factorial((j2 + bb2)) *
-                        factorial((j2 - bb2)) *
-                        factorial((j  + cc2)) *
-                        factorial((j  - cc2)) *
-                        (j + 1));
+          cc2 = m - l;
+          sfaccg = sqrt(factorial(l + aa2) *
+                        factorial(l - aa2) *
+                        factorial(l + bb2) *
+                        factorial(l - bb2) *
+                        factorial(l + cc2) *
+                        factorial(l - cc2) *
+                        (2*l + 1));
           
+          sfac1 = factorial(3*l + 1);
+          sfac2 = factorial(l);
+          dcg = sqrt(sfac2*sfac2*sfac2 / sfac1);
+
           cglist[idxcg_count] = sum * dcg * sfaccg;
           idxcg_count++;
         }
@@ -854,15 +896,3 @@ const double ComputeOrientOrderAtom::nfac_table[] = {
   1.503616514865e+300, // nmaxfactorial = 167
 };
 
-/* ----------------------------------------------------------------------
-   the function delta given by VMK Eq. 8.2(1)
-------------------------------------------------------------------------- */
-
-double ComputeOrientOrderAtom::deltacg(int j1, int j2, int j)
-{
-  double sfaccg = factorial((j1 + j2 + j) + 1);
-  return sqrt(factorial((j1 + j2 - j)) *
-              factorial((j1 - j2 + j)) *
-              factorial((-j1 + j2 + j)) / sfaccg);
-}
-
diff --git a/src/compute_orientorder_atom.h b/src/compute_orientorder_atom.h
index b824e736f9..643875ccd0 100644
--- a/src/compute_orientorder_atom.h
+++ b/src/compute_orientorder_atom.h
@@ -33,7 +33,7 @@ class ComputeOrientOrderAtom : public Compute {
   void compute_peratom();
   double memory_usage();
   double cutsq;
-  int iqlcomp, qlcomp, qlcompflag, wlflag;
+  int iqlcomp, qlcomp, qlcompflag, wlflag, wlhatflag;
   int *qlist;
   int nqlist;
 
@@ -60,8 +60,7 @@ class ComputeOrientOrderAtom : public Compute {
   static const double nfac_table[];
   double factorial(int);
   void init_clebsch_gordan();
-  double deltacg(int, int, int);
-  double *cglist;
+  double *cglist;                      // Clebsch-Gordan coeffs
   int idxcg_max;
 };
 

From fb702fa9d6587d92dc4783738e742028df939c03 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 25 Aug 2019 23:02:41 -0600
Subject: [PATCH 713/760] Added FCC, BCC, and ICOS examples

---
 doc/src/compute_orientorder_atom.txt |   4 +-
 examples/steinhardt/in.bcc           |  74 +++++++++++++++----
 examples/steinhardt/in.fcc           |  69 ++++++++++++++---
 examples/steinhardt/in.icos          | 106 +++++++++++++++++++++++++++
 4 files changed, 227 insertions(+), 26 deletions(-)
 create mode 100644 examples/steinhardt/in.icos

diff --git a/doc/src/compute_orientorder_atom.txt b/doc/src/compute_orientorder_atom.txt
index 2e83f3ea07..f4e1cbb924 100644
--- a/doc/src/compute_orientorder_atom.txt
+++ b/doc/src/compute_orientorder_atom.txt
@@ -19,6 +19,8 @@ keyword = {cutoff} or {nnn} or {degrees} or {components}
   {cutoff} value = distance cutoff
   {nnn} value = number of nearest neighbors
   {degrees} values = nlvalues, l1, l2,...
+  {wl} value = yes or no
+  {wl/hat} value = yes or no
   {components} value = ldegree  :pre
 
 :ule
@@ -63,7 +65,7 @@ specified distance cutoff are used.
 
 The optional keyword {degrees} defines the list of order parameters to
 be computed.  The first argument {nlvalues} is the number of order
-parameters. This is followed by that number of integers giving the
+parameters. This is followed by that number of non-negative integers giving the
 degree of each order parameter. Because {Q}2 and all odd-degree order
 parameters are zero for atoms in cubic crystals (see
 "Steinhardt"_#Steinhardt), the default order parameters are {Q}4,
diff --git a/examples/steinhardt/in.bcc b/examples/steinhardt/in.bcc
index acdfca3647..a0348fdcd9 100644
--- a/examples/steinhardt/in.bcc
+++ b/examples/steinhardt/in.bcc
@@ -22,26 +22,70 @@ mass		1 1.0
 pair_style	lj/cut ${rcut}
 pair_coeff	* * 1.0 1.0 ${rcut}
 
-# initial velocities
+# 14 neighbors, perfect crystal 
 
-velocity     all create 5.0 482748
-fix	     1 all nve
+compute 	qlwlhat all orientorder/atom degrees 6 2 4 6 8 10 12 nnn 14 wl/hat yes
+compute 	avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] c_qlwlhat[6] 
+compute 	avwlhat all reduce ave c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] c_qlwlhat[11] c_qlwlhat[12] 
 
-# 8 neighbors, perfect crystal
-
-compute 	qn all orientorder/atom degrees 5 4 6 8 10 12 nnn 8
-compute 	avqn all reduce ave c_qn[*] 
-
-thermo_style    custom step temp epair etotal c_avqn[*]
+thermo_style    custom step temp epair etotal c_avql[*] c_avwlhat[*]
 
 run		0
 
-# 14 neighbors, perfect crystal dynamically melting
+# check Q_l values
 
-uncompute       qn
-compute 	qn all orientorder/atom degrees 5 4 6 8 10 12 nnn 14
+print " "
+print "*******************************************************************"
+print " "
+print "Comparison with reference values of Q_l "
+print "   [Table I in W. Mickel, S. C. Kapfer," 
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+print " "
 
-timestep	0.003
-thermo		1
+variable 	q2ref equal 0.0
+variable 	q4ref equal 0.036
+variable 	q6ref equal 0.511
+variable 	q8ref equal 0.429
+variable 	q10ref equal 0.195
+variable 	q12ref equal 0.405
 
-run		20
+variable 	q2 equal c_avql[1]
+variable 	q4 equal c_avql[2]
+variable 	q6 equal c_avql[3]
+variable 	q8 equal c_avql[4]
+variable 	q10 equal c_avql[5]
+variable 	q12 equal c_avql[6]
+
+print "q2     = $(v_q2:%10.6f) delta = $(v_q2-v_q2ref:%10.4f)"
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+
+# check W_l_hat values
+
+print " "
+print "Comparison with reference values of W_l_hat"
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+print "   Phys. Rev. B 28, 784 (1983).]"
+print " "
+
+variable 	w4hatref equal 0.159317
+variable 	w6hatref equal 0.013161
+variable 	w8hatref equal -0.058455
+variable 	w10hatref equal -0.090130
+
+variable 	w4hat equal c_avwlhat[2]
+variable 	w6hat equal c_avwlhat[3]
+variable 	w8hat equal c_avwlhat[4]
+variable 	w10hat equal c_avwlhat[5]
+
+print "w4hat  = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)"
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+print "w8hat  = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)"
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+print " "
+print "*******************************************************************"
+print " "
diff --git a/examples/steinhardt/in.fcc b/examples/steinhardt/in.fcc
index 6c6a919d7b..6d2775d0bb 100644
--- a/examples/steinhardt/in.fcc
+++ b/examples/steinhardt/in.fcc
@@ -22,18 +22,67 @@ mass		1 1.0
 pair_style	lj/cut ${rcut}
 pair_coeff	* * 1.0 1.0 ${rcut}
 
-# initial velocities
+# 12 neighbors, perfect crystal
 
-velocity     all create 5.0 482748
-fix	     1 all nve
+compute 	qlwlhat all orientorder/atom wl/hat yes
+compute 	avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] 
+compute 	avwlhat all reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10]
 
-# 12 neighbors, perfect crystal dynamically melting
+thermo_style    custom step temp epair etotal c_avql[*] c_avwlhat[*]
 
-compute 	qn all orientorder/atom # degrees 5 4 6 8 10 12 nnn 12
-compute 	avqn all reduce ave c_qn[*] 
+run		0
 
-timestep	0.003
-thermo_style    custom step temp epair etotal c_avqn[*]
-thermo		1
+# check Q_l values
 
-run		20
+print " "
+print "*******************************************************************"
+print " "
+print "Comparison with reference values of Q_l "
+print "   [Table I in W. Mickel, S. C. Kapfer," 
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+print " "
+
+variable 	q4ref equal 0.190
+variable 	q6ref equal 0.575
+variable 	q8ref equal 0.404
+variable 	q10ref equal 0.013
+variable 	q12ref equal 0.600
+
+variable 	q4 equal c_avql[1]
+variable 	q6 equal c_avql[2]
+variable 	q8 equal c_avql[3]
+variable 	q10 equal c_avql[4]
+variable 	q12 equal c_avql[5]
+
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+
+# check W_l_hat values
+
+print " "
+print "Comparison with reference values of W_l_hat"
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+print "   Phys. Rev. B 28, 784 (1983).]"
+print " "
+
+variable 	w4hatref equal -0.159316
+variable 	w6hatref equal -0.013161
+variable 	w8hatref equal 0.058454
+variable 	w10hatref equal -0.090128
+
+variable 	w4hat equal c_avwlhat[1]
+variable 	w6hat equal c_avwlhat[2]
+variable 	w8hat equal c_avwlhat[3]
+variable 	w10hat equal c_avwlhat[4]
+
+print "w4hat  = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)"
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+print "w8hat  = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)"
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+print " "
+print "*******************************************************************"
+print " "
diff --git a/examples/steinhardt/in.icos b/examples/steinhardt/in.icos
new file mode 100644
index 0000000000..d0d61a902d
--- /dev/null
+++ b/examples/steinhardt/in.icos
@@ -0,0 +1,106 @@
+# Steinhardt-Nelson bond orientational order parameters for icosahedral cluster
+# W_6_hat is sensitive to icosohedral order
+
+variable        rcut equal 1.2 # a bit bigger than LJ Rmin 
+variable        rcutred equal 0.75 # a bit bigger than 1/sqrt(2)
+
+# create a perfect fcc crystallite
+
+atom_style	atomic
+boundary	s s s
+lattice		fcc 1.0 # neighbors at LJ Rmin
+region		box block 0 2 0 2 0 2
+create_box	1 box
+create_atoms	1 box
+mass		1 1.0
+
+region 		centralatom sphere 1 1 1 0.0 side in
+group 		centralatom region centralatom
+
+region 		mysphere sphere 1 1 1 ${rcutred} side out
+delete_atoms 	region mysphere
+
+# LJ potential
+
+pair_style	lj/cut 100.0
+pair_coeff	* * 1.0 1.0 100.0
+
+# define output for central atom
+
+compute 	qlwlhat all orientorder/atom wl/hat yes cutoff ${rcut} nnn NULL
+compute 	avql centralatom reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] 
+compute 	avwlhat centralatom reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] 
+variable	q6 equal c_avql[2]
+variable	w6hat equal c_avwlhat[2]
+
+compute 	mype all pe/atom
+compute 	centralatompe centralatom reduce ave c_mype
+
+# gently equilibrate the crystallite
+
+velocity     	all create 0.001 482748
+fix	     	1 all nve
+neighbor	0.3 bin
+neigh_modify	every 1 check no delay 0
+timestep	0.003
+thermo_style    custom step temp epair etotal c_centralatompe v_q6 v_w6hat
+thermo		10
+
+run		10
+
+# quench to icosehedral cluster
+
+minimize      	1.0e-10 1.0e-6 100 1000
+
+# check Q_l values
+
+print " "
+print "*******************************************************************"
+print " "
+print "Comparison with reference values of Q_l "
+print "   [Table I in W. Mickel, S. C. Kapfer," 
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+print " "
+
+variable 	q4ref equal 0.0
+variable 	q6ref equal 0.663
+variable 	q8ref equal 0.0
+variable 	q10ref equal 0.363
+variable 	q12ref equal 0.585
+
+variable 	q4 equal c_avql[1]
+variable 	q6 equal c_avql[2]
+variable 	q8 equal c_avql[3]
+variable 	q10 equal c_avql[4]
+variable 	q12 equal c_avql[5]
+
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+
+# check W_l_hat values
+
+print " "
+print "Comparison with reference values of W_l_hat"
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+print "   Phys. Rev. B 28, 784 (1983).]"
+print " "
+
+variable 	w6hatref equal -0.169754
+variable 	w10hatref equal -0.093967
+
+variable 	w4hat equal c_avwlhat[1]
+variable 	w6hat equal c_avwlhat[2]
+variable 	w8hat equal c_avwlhat[3]
+variable 	w10hat equal c_avwlhat[4]
+variable 	w12hat equal c_avwlhat[5]
+
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+print " "
+print "*******************************************************************"
+print " "
+

From 07fceec1eeed245ea433ed2a7d63933c0360cb37 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 25 Aug 2019 23:26:42 -0600
Subject: [PATCH 714/760] Tweaked doc page

---
 doc/src/compute_orientorder_atom.txt | 27 +++++++++++++++++++++++----
 1 file changed, 23 insertions(+), 4 deletions(-)

diff --git a/doc/src/compute_orientorder_atom.txt b/doc/src/compute_orientorder_atom.txt
index f4e1cbb924..c08a06d7c9 100644
--- a/doc/src/compute_orientorder_atom.txt
+++ b/doc/src/compute_orientorder_atom.txt
@@ -29,7 +29,8 @@ keyword = {cutoff} or {nnn} or {degrees} or {components}
 
 compute 1 all orientorder/atom
 compute 1 all orientorder/atom degrees 5 4 6 8 10 12 nnn NULL cutoff 1.5
-compute 1 all orientorder/atom degrees 2 4 6 components 6 nnn NULL cutoff 3.0 :pre
+compute 1 all orientorder/atom wl/hat yes
+compute 1 all orientorder/atom components 6 :pre
 
 [Description:]
 
@@ -73,7 +74,18 @@ parameters are zero for atoms in cubic crystals (see
 = sqrt(7/3)/8 = 0.19094....  The numerical values of all order
 parameters up to {Q}12 for a range of commonly encountered
 high-symmetry structures are given in Table I of "Mickel et
-al."_#Mickel.
+al."_#Mickel, and these can be reproduced with this compute
+
+The optional keyword {wl} will output the third-order invariants {Wl} 
+(see Eq. 1.4 in "Steinhardt"_#Steinhardt) for the same degrees as
+for the {Ql} parameters. 
+
+The optional keyword {wl/hat} will output the third-order invariants 
+normalized by {Ql^3} (see Eq. 2.2 in "Steinhardt"_#Steinhardt) 
+for the same degrees as for the {Ql} parameters. The numerical
+values of {Wlhat} for a range of commonly encountered high-symmetry
+structures are given in Table I of "Steinhardt"_#Steinhardt, and these
+can be reproduced with this keyword.
 
 The optional keyword {components} will output the components of the
 normalized complex vector {Ybar_lm} of degree {ldegree}, which must be
@@ -84,7 +96,7 @@ particles, as discussed in "ten Wolde"_#tenWolde2.
 
 The value of {Ql} is set to zero for atoms not in the
 specified compute group, as well as for atoms that have less than
-{nnn} neighbors within the distance cutoff.
+{nnn} neighbors within the distance cutoff, unless {nnn} is NULL.
 
 The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (i.e. each time a snapshot of atoms
@@ -110,6 +122,12 @@ This compute calculates a per-atom array with {nlvalues} columns,
 giving the {Ql} values for each atom, which are real numbers on the
 range 0 <= {Ql} <= 1.
 
+If the keyword {wl} is set to yes, then the {Wl} values for each
+atom will be added to the output array, which are real numbers.
+
+If the keyword {wl/hat} is set to yes, then the {Wl_hat} 
+values for each atom will be added to the output array, which are real numbers.
+ 
 If the keyword {components} is set, then the real and imaginary parts
 of each component of (normalized) {Ybar_lm} will be added to the
 output array in the following order: Re({Ybar_-m}) Im({Ybar_-m})
@@ -132,7 +150,8 @@ hexorder/atom"_compute_hexorder_atom.html
 [Default:]
 
 The option defaults are {cutoff} = pair style cutoff, {nnn} = 12,
-{degrees} = 5 4 6 8 10 12 i.e. {Q}4, {Q}6, {Q}8, {Q}10, and {Q}12.
+{degrees} = 5 4 6 8 10 12 i.e. {Q}4, {Q}6, {Q}8, {Q}10, and {Q}12,
+{wl} = no, {wl/hat} = no, and {components} off
 
 :line
 

From 3ec9317d037200acf3dc0e4d71ec4179dca42970 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Mon, 26 Aug 2019 14:28:09 -0600
Subject: [PATCH 715/760] Modified documentation

---
 doc/src/compute_orientorder_atom.txt | 10 ++++++----
 src/compute_orientorder_atom.cpp     |  1 +
 2 files changed, 7 insertions(+), 4 deletions(-)

diff --git a/doc/src/compute_orientorder_atom.txt b/doc/src/compute_orientorder_atom.txt
index c08a06d7c9..da14c866bd 100644
--- a/doc/src/compute_orientorder_atom.txt
+++ b/doc/src/compute_orientorder_atom.txt
@@ -78,11 +78,13 @@ al."_#Mickel, and these can be reproduced with this compute
 
 The optional keyword {wl} will output the third-order invariants {Wl} 
 (see Eq. 1.4 in "Steinhardt"_#Steinhardt) for the same degrees as
-for the {Ql} parameters. 
+for the {Ql} parameters. For the FCC crystal with {nnn} =12,
+{W}4 = -sqrt(14/143).(49/4096)/Pi^1.5 = -0.0006722136...
 
-The optional keyword {wl/hat} will output the third-order invariants 
-normalized by {Ql^3} (see Eq. 2.2 in "Steinhardt"_#Steinhardt) 
-for the same degrees as for the {Ql} parameters. The numerical
+The optional keyword {wl/hat} will output the normalized third-order 
+invariants {Wlhat} (see Eq. 2.2 in "Steinhardt"_#Steinhardt) 
+for the same degrees as for the {Ql} parameters. For the FCC crystal 
+with {nnn} =12, {W}4hat = -7/3*sqrt(2/429) = -0.159317...The numerical
 values of {Wlhat} for a range of commonly encountered high-symmetry
 structures are given in Table I of "Steinhardt"_#Steinhardt, and these
 can be reproduced with this keyword.
diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp
index b85f30d339..0a78356127 100644
--- a/src/compute_orientorder_atom.cpp
+++ b/src/compute_orientorder_atom.cpp
@@ -516,6 +516,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
   // 8. [done] run valgrind
   // 9. [done] Add Wlhat
   // 10. Update memory_usage()
+  // 11. Add exact FCC values for W_4, W_4_hat
 
   // calculate W_l
 

From 02e6ce32ea1e3491df7349477f85720bd2f24091 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 28 Aug 2019 09:41:15 -0600
Subject: [PATCH 716/760] Add Kokkos version of minimize

---
 src/KOKKOS/Install.sh                |   8 +
 src/KOKKOS/fix_minimize_kokkos.cpp   | 257 +++++++++++
 src/KOKKOS/fix_minimize_kokkos.h     |  58 +++
 src/KOKKOS/min_cg_kokkos.cpp         | 178 ++++++++
 src/KOKKOS/min_cg_kokkos.h           |  38 ++
 src/KOKKOS/min_kokkos.cpp            | 657 +++++++++++++++++++++++++++
 src/KOKKOS/min_kokkos.h              |  59 +++
 src/KOKKOS/min_linesearch_kokkos.cpp | 401 ++++++++++++++++
 src/KOKKOS/min_linesearch_kokkos.h   |  69 +++
 src/KOKKOS/verlet_kokkos.cpp         |   4 +-
 src/REPLICA/tad.cpp                  |   6 +-
 src/fix_minimize.cpp                 |   6 +-
 src/fix_minimize.h                   |  16 +-
 src/input.cpp                        |   2 +-
 src/min.cpp                          |   6 +
 src/min.h                            |  18 +-
 src/minimize.cpp                     |   3 -
 src/update.cpp                       |  69 ++-
 src/update.h                         |   3 +-
 19 files changed, 1819 insertions(+), 39 deletions(-)
 create mode 100644 src/KOKKOS/fix_minimize_kokkos.cpp
 create mode 100644 src/KOKKOS/fix_minimize_kokkos.h
 create mode 100644 src/KOKKOS/min_cg_kokkos.cpp
 create mode 100644 src/KOKKOS/min_cg_kokkos.h
 create mode 100644 src/KOKKOS/min_kokkos.cpp
 create mode 100644 src/KOKKOS/min_kokkos.h
 create mode 100644 src/KOKKOS/min_linesearch_kokkos.cpp
 create mode 100644 src/KOKKOS/min_linesearch_kokkos.h

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 7c465128d8..edc48dfe75 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -107,6 +107,8 @@ action fix_gravity_kokkos.cpp
 action fix_gravity_kokkos.h
 action fix_langevin_kokkos.cpp
 action fix_langevin_kokkos.h
+action fix_minimize_kokkos.cpp
+action fix_minimize_kokkos.h
 action fix_neigh_history_kokkos.cpp
 action fix_neigh_history_kokkos.h
 action fix_nh_kokkos.cpp
@@ -179,6 +181,12 @@ action nbin_ssa_kokkos.cpp nbin_ssa.cpp
 action nbin_ssa_kokkos.h nbin_ssa.h
 action math_special_kokkos.cpp
 action math_special_kokkos.h
+action min_cg_kokkos.cpp
+action min_cg_kokkos.h
+action min_kokkos.cpp
+action min_kokkos.h
+action min_linesearch_kokkos.cpp
+action min_linesearch_kokkos.h
 action pair_buck_coul_cut_kokkos.cpp
 action pair_buck_coul_cut_kokkos.h
 action pair_buck_coul_long_kokkos.cpp pair_buck_coul_long.cpp
diff --git a/src/KOKKOS/fix_minimize_kokkos.cpp b/src/KOKKOS/fix_minimize_kokkos.cpp
new file mode 100644
index 0000000000..e7b10dbb8e
--- /dev/null
+++ b/src/KOKKOS/fix_minimize_kokkos.cpp
@@ -0,0 +1,257 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_minimize_kokkos.h"
+#include "atom_kokkos.h"
+#include "domain.h"
+#include "memory_kokkos.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixMinimizeKokkos::FixMinimizeKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixMinimize(lmp, narg, arg)
+{
+  atomKK = (AtomKokkos *) atom;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixMinimizeKokkos::~FixMinimizeKokkos()
+{
+  memoryKK->destroy_kokkos(k_vectors,vectors);
+  vectors = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   allocate/initialize memory for a new vector with 3 elements per atom
+------------------------------------------------------------------------- */
+
+void FixMinimizeKokkos::add_vector_kokkos()
+{
+  int n = 3;
+
+  memory->grow(peratom,nvector+1,"minimize:peratom");
+  peratom[nvector] = n;
+
+  // d_vectors needs to be LayoutRight for subviews
+
+  k_vectors.sync<LMPDeviceType>();
+
+  memoryKK->grow_kokkos(k_vectors,vectors,nvector+1,atom->nmax*n,
+                      "minimize:vectors");
+  d_vectors = k_vectors.d_view;
+  h_vectors = k_vectors.h_view;
+
+  k_vectors.modify<LMPDeviceType>();
+
+  nvector++;
+}
+
+/* ----------------------------------------------------------------------
+   return a pointer to the Mth vector
+------------------------------------------------------------------------- */
+
+DAT::t_ffloat_1d FixMinimizeKokkos::request_vector_kokkos(int m)
+{
+  k_vectors.sync<LMPDeviceType>();
+
+  return Kokkos::subview(d_vectors,m,Kokkos::ALL);
+}
+
+/* ----------------------------------------------------------------------
+   reset x0 for atoms that moved across PBC via reneighboring in line search
+   x0 = 1st vector
+   must do minimum_image using original box stored at beginning of line search
+   swap & set_global_box() change to original box, then restore current box
+------------------------------------------------------------------------- */
+
+void FixMinimizeKokkos::reset_coords()
+{
+  box_swap();
+  domain->set_global_box();
+
+  int nlocal = atom->nlocal;
+
+  atomKK->sync(Device,X_MASK);
+  k_vectors.sync<LMPDeviceType>();
+
+  {
+    // local variables for lambda capture
+
+    auto triclinic = domain->triclinic;
+    auto xperiodic = domain->xperiodic;
+    auto xprd_half = domain->xprd_half;
+    auto xprd = domain->xprd;
+    auto yperiodic = domain->yperiodic;
+    auto yprd_half = domain->yprd_half;
+    auto yprd = domain->yprd;
+    auto zperiodic = domain->zperiodic;
+    auto zprd_half = domain->zprd_half;
+    auto zprd = domain->zprd;
+    auto xy = domain->xy;
+    auto xz = domain->xz;
+    auto yz = domain->yz;
+    auto l_x = atomKK->k_x.d_view;
+    auto l_x0 = Kokkos::subview(d_vectors,0,Kokkos::ALL);
+
+    Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(const int& i) {
+      const int n = i*3;
+      double dx0 = l_x(i,0) - l_x0[n];
+      double dy0 = l_x(i,1) - l_x0[n+1];
+      double dz0 = l_x(i,2) - l_x0[n+2];
+      double dx = dx0;
+      double dy = dy0;
+      double dz = dz0;
+      // domain->minimum_image(dx,dy,dz);
+      {
+        if (triclinic == 0) {
+          if (xperiodic) {
+            if (fabs(dx) > xprd_half) {
+              if (dx < 0.0) dx += xprd;
+              else dx -= xprd;
+            }
+          }
+          if (yperiodic) {
+            if (fabs(dy) > yprd_half) {
+              if (dy < 0.0) dy += yprd;
+              else dy -= yprd;
+            }
+          }
+          if (zperiodic) {
+            if (fabs(dz) > zprd_half) {
+              if (dz < 0.0) dz += zprd;
+              else dz -= zprd;
+            }
+          }
+
+        } else {
+          if (zperiodic) {
+            if (fabs(dz) > zprd_half) {
+              if (dz < 0.0) {
+                dz += zprd;
+                dy += yz;
+                dx += xz;
+              } else {
+                dz -= zprd;
+                dy -= yz;
+                dx -= xz;
+              }
+            }
+          }
+          if (yperiodic) {
+            if (fabs(dy) > yprd_half) {
+              if (dy < 0.0) {
+                dy += yprd;
+                dx += xy;
+              } else {
+                dy -= yprd;
+                dx -= xy;
+              }
+            }
+          }
+          if (xperiodic) {
+            if (fabs(dx) > xprd_half) {
+              if (dx < 0.0) dx += xprd;
+              else dx -= xprd;
+            }
+          }
+        }
+      } // end domain->minimum_image(dx,dy,dz);
+      if (dx != dx0) l_x0[n] = l_x(i,0) - dx;
+      if (dy != dy0) l_x0[n+1] = l_x(i,1) - dy;
+      if (dz != dz0) l_x0[n+2] = l_x(i,2) - dz;
+    });
+  }
+  k_vectors.modify<LMPDeviceType>();
+
+  box_swap();
+  domain->set_global_box();
+}
+
+/* ----------------------------------------------------------------------
+   allocate local atom-based arrays
+------------------------------------------------------------------------- */
+
+void FixMinimizeKokkos::grow_arrays(int nmax)
+{
+  k_vectors.sync<LMPDeviceType>();
+  memoryKK->grow_kokkos(k_vectors,vectors,nvector,3*nmax,"minimize:vector");
+  d_vectors = k_vectors.d_view;
+  h_vectors = k_vectors.h_view;
+  k_vectors.modify<LMPDeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   copy values within local atom-based arrays
+------------------------------------------------------------------------- */
+
+void FixMinimizeKokkos::copy_arrays(int i, int j, int /*delflag*/)
+{
+  int m,iper,nper,ni,nj;
+
+  k_vectors.sync<LMPHostType>();
+
+  for (m = 0; m < nvector; m++) {
+    nper = 3;
+    ni = nper*i;
+    nj = nper*j;
+    for (iper = 0; iper < nper; iper++) h_vectors(m,nj++) = h_vectors(m,ni++);
+  }
+
+  k_vectors.modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based arrays for exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixMinimizeKokkos::pack_exchange(int i, double *buf)
+{
+  int m,iper,nper,ni;
+
+  k_vectors.sync<LMPHostType>();
+
+  int n = 0;
+  for (m = 0; m < nvector; m++) {
+    nper = peratom[m];
+    ni = nper*i;
+    for (iper = 0; iper < nper; iper++) buf[n++] = h_vectors(m,ni++);
+  }
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values in local atom-based arrays from exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixMinimizeKokkos::unpack_exchange(int nlocal, double *buf)
+{
+  int m,iper,nper,ni;
+
+  k_vectors.sync<LMPHostType>();
+
+  int n = 0;
+  for (m = 0; m < nvector; m++) {
+    nper = peratom[m];
+    ni = nper*nlocal;
+    for (iper = 0; iper < nper; iper++) h_vectors(m,ni++) = buf[n++];
+  }
+
+  k_vectors.modify<LMPHostType>();
+
+  return n;
+}
diff --git a/src/KOKKOS/fix_minimize_kokkos.h b/src/KOKKOS/fix_minimize_kokkos.h
new file mode 100644
index 0000000000..921cb2fc5d
--- /dev/null
+++ b/src/KOKKOS/fix_minimize_kokkos.h
@@ -0,0 +1,58 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(MINIMIZE/kk,FixMinimizeKokkos)
+FixStyle(MINIMIZE/kk/device,FixMinimizeKokkos)
+FixStyle(MINIMIZE/kk/host,FixMinimizeKokkos)
+
+#else
+
+#ifndef LMP_FIX_MINIMIZE_KOKKOS_H
+#define LMP_FIX_MINIMIZE_KOKKOS_H
+
+#include "fix_minimize.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+class FixMinimizeKokkos : public FixMinimize {
+  friend class MinLineSearchKokkos;
+
+ public:
+  FixMinimizeKokkos(class LAMMPS *, int, char **);
+  virtual ~FixMinimizeKokkos();
+  void init() {}
+
+  void grow_arrays(int);
+  void copy_arrays(int, int, int);
+  int pack_exchange(int, double *);
+  int unpack_exchange(int, double *);
+
+  void add_vector_kokkos();
+  DAT::t_float_1d request_vector_kokkos(int);
+  void reset_coords();
+
+  DAT::tdual_float_2d k_vectors;
+  DAT::t_float_2d d_vectors;
+  HAT::t_float_2d h_vectors;
+};
+
+}
+
+#endif
+#endif
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/min_cg_kokkos.cpp b/src/KOKKOS/min_cg_kokkos.cpp
new file mode 100644
index 0000000000..47a4513bc0
--- /dev/null
+++ b/src/KOKKOS/min_cg_kokkos.cpp
@@ -0,0 +1,178 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "min_cg_kokkos.h"
+#include <mpi.h>
+#include <cmath>
+#include "update.h"
+#include "output.h"
+#include "timer.h"
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "fix_minimize_kokkos.h"
+
+using namespace LAMMPS_NS;
+
+// EPS_ENERGY = minimum normalization for energy tolerance
+
+#define EPS_ENERGY 1.0e-8
+
+/* ---------------------------------------------------------------------- */
+
+MinCGKokkos::MinCGKokkos(LAMMPS *lmp) : MinLineSearchKokkos(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  kokkosable = 1;
+}
+
+/* ----------------------------------------------------------------------
+   minimization via conjugate gradient iterations
+------------------------------------------------------------------------- */
+
+int MinCGKokkos::iterate(int maxiter)
+{
+  int fail,ntimestep;
+  double beta,gg,dot[2],dotall[2];
+
+  fix_minimize_kk->k_vectors.sync<LMPDeviceType>();
+  fix_minimize_kk->k_vectors.modify<LMPDeviceType>();
+
+  // nlimit = max # of CG iterations before restarting
+  // set to ndoftotal unless too big
+
+  int nlimit = static_cast<int> (MIN(MAXSMALLINT,ndoftotal));
+
+  // initialize working vectors
+
+  {
+    // local variables for lambda capture
+
+    auto l_h = h;
+    auto l_g = g;
+    auto l_fvec = fvec;
+
+    Kokkos::parallel_for(nvec, LAMMPS_LAMBDA(const int& i) {
+      l_h[i] = l_fvec[i];
+      l_g[i] = l_fvec[i];
+    });
+  }
+
+  gg = fnorm_sqr();
+
+  for (int iter = 0; iter < maxiter; iter++) {
+
+    if (timer->check_timeout(niter))
+      return TIMEOUT;
+
+    ntimestep = ++update->ntimestep;
+    niter++;
+
+    // line minimization along direction h from current atom->x
+
+    eprevious = ecurrent;
+    fail = (this->*linemin)(ecurrent,alpha_final);
+    if (fail) return fail;
+
+    // function evaluation criterion
+
+    if (neval >= update->max_eval) return MAXEVAL;
+
+    // energy tolerance criterion
+
+    if (fabs(ecurrent-eprevious) <
+        update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
+      return ETOL;
+
+    // force tolerance criterion
+
+    s_double2 sdot;
+    {
+      // local variables for lambda capture
+
+      auto l_g = g;
+      auto l_fvec = fvec;
+
+      Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(const int& i, s_double2& sdot) {
+        sdot.d0 += l_fvec[i]*l_fvec[i];
+        sdot.d1 += l_fvec[i]*l_g[i];
+      },sdot);
+    }
+    dot[0] = sdot.d0;
+    dot[1] = sdot.d1;
+    MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world);
+
+    if (dotall[0] < update->ftol*update->ftol) return FTOL;
+
+    // update new search direction h from new f = -Grad(x) and old g
+    // this is Polak-Ribieri formulation
+    // beta = dotall[0]/gg would be Fletcher-Reeves
+    // reinitialize CG every ndof iterations by setting beta = 0.0
+
+    beta = MAX(0.0,(dotall[0] - dotall[1])/gg);
+    if ((niter+1) % nlimit == 0) beta = 0.0;
+    gg = dotall[0];
+
+    {
+      // local variables for lambda capture
+
+      auto l_h = h;
+      auto l_g = g;
+      auto l_fvec = fvec;
+
+      Kokkos::parallel_for(nvec, LAMMPS_LAMBDA(const int& i) {
+        l_g[i] = l_fvec[i];
+        l_h[i] = l_g[i] + beta*l_h[i];
+      });
+    }
+
+    // reinitialize CG if new search direction h is not downhill
+
+    double dot_0 = 0.0;
+
+    {
+      // local variables for lambda capture
+
+      auto l_h = h;
+      auto l_g = g;
+
+      Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(const int& i, double& dot_0) {
+        dot_0 += l_g[i]*l_h[i];
+      },dot_0);
+    }
+    dot[0] = dot_0;
+    MPI_Allreduce(dot,dotall,1,MPI_DOUBLE,MPI_SUM,world);
+
+    if (dotall[0] <= 0.0) {
+      // local variables for lambda capture
+
+      auto l_h = h;
+      auto l_g = g;
+
+      Kokkos::parallel_for(nvec, LAMMPS_LAMBDA(const int& i) {
+         l_h[i] = l_g[i];
+      });
+    }
+
+    // output for thermo, dump, restart files
+
+    if (output->next == ntimestep) {
+      atomKK->sync(Host,ALL_MASK);
+
+      timer->stamp();
+      output->write(ntimestep);
+      timer->stamp(Timer::OUTPUT);
+    }
+  }
+
+  return MAXITER;
+}
diff --git a/src/KOKKOS/min_cg_kokkos.h b/src/KOKKOS/min_cg_kokkos.h
new file mode 100644
index 0000000000..745bf702c7
--- /dev/null
+++ b/src/KOKKOS/min_cg_kokkos.h
@@ -0,0 +1,38 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef MINIMIZE_CLASS
+
+MinimizeStyle(cg/kk,MinCGKokkos)
+MinimizeStyle(cg/kk/device,MinCGKokkos)
+MinimizeStyle(cg/kk/host,MinCGKokkos)
+
+#else
+
+#ifndef LMP_MIN_CG_KOKKOS_H
+#define LMP_MIN_CG_KOKKOS_H
+
+#include "min_linesearch_kokkos.h"
+
+namespace LAMMPS_NS {
+
+class MinCGKokkos : public MinLineSearchKokkos {
+ public:
+  MinCGKokkos(class LAMMPS *);
+  int iterate(int);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp
new file mode 100644
index 0000000000..d40d8469b0
--- /dev/null
+++ b/src/KOKKOS/min_kokkos.cpp
@@ -0,0 +1,657 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "min_kokkos.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
+#include "atom_kokkos.h"
+#include "atom_vec.h"
+#include "domain.h"
+#include "comm.h"
+#include "update.h"
+#include "modify.h"
+#include "fix_minimize_kokkos.h"
+#include "compute.h"
+#include "neighbor.h"
+#include "force.h"
+#include "pair.h"
+#include "bond.h"
+#include "angle.h"
+#include "dihedral.h"
+#include "improper.h"
+#include "kspace.h"
+#include "output.h"
+#include "thermo.h"
+#include "timer.h"
+#include "memory.h"
+#include "error.h"
+#include "kokkos.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+MinKokkos::MinKokkos(LAMMPS *lmp) : Min(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  fix_minimize_kk = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+MinKokkos::~MinKokkos()
+{
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MinKokkos::init()
+{
+  Min::init();
+
+  fix_minimize_kk = (FixMinimizeKokkos*) fix_minimize;
+}
+
+/* ----------------------------------------------------------------------
+   setup before run
+------------------------------------------------------------------------- */
+
+void MinKokkos::setup(int flag)
+{
+  if (comm->me == 0 && screen) {
+    fprintf(screen,"Setting up %s style minimization ...\n",
+            update->minimize_style);
+    if (flag) {
+      fprintf(screen,"  Unit style    : %s\n", update->unit_style);
+      fprintf(screen,"  Current step  : " BIGINT_FORMAT "\n",
+              update->ntimestep);
+      timer->print_timeout(screen);
+    }
+  }
+  update->setupflag = 1;
+
+  // setup extra global dof due to fixes
+  // cannot be done in init() b/c update init() is before modify init()
+
+  nextra_global = modify->min_dof();
+  if (nextra_global) {
+    fextra = new double[nextra_global];
+    if (comm->me == 0 && screen)
+      fprintf(screen,"WARNING: Energy due to %d extra global DOFs will"
+              " be included in minimizer energies\n",nextra_global);
+  }
+
+  // compute for potential energy
+
+  int id = modify->find_compute("thermo_pe");
+  if (id < 0) error->all(FLERR,"Minimization could not find thermo_pe compute");
+  pe_compute = modify->compute[id];
+
+  // style-specific setup does two tasks
+  // setup extra global dof vectors
+  // setup extra per-atom dof vectors due to requests from Pair classes
+  // cannot be done in init() b/c update init() is before modify/pair init()
+
+  setup_style();
+
+  // ndoftotal = total dof for entire minimization problem
+  // dof for atoms, extra per-atom, extra global
+
+  bigint ndofme = 3 * static_cast<bigint>(atom->nlocal);
+  for (int m = 0; m < nextra_atom; m++)
+    ndofme += extra_peratom[m]*atom->nlocal;
+  MPI_Allreduce(&ndofme,&ndoftotal,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  ndoftotal += nextra_global;
+
+  // setup domain, communication and neighboring
+  // acquire ghosts
+  // build neighbor lists
+
+  atom->setup();
+  modify->setup_pre_exchange();
+  if (triclinic) domain->x2lamda(atom->nlocal);
+  domain->pbc();
+  domain->reset_box();
+  comm->setup();
+  if (neighbor->style) neighbor->setup_bins();
+  comm->exchange();
+  if (atom->sortfreq > 0) atom->sort();
+  comm->borders();
+  if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+  domain->image_check();
+  domain->box_too_small_check();
+  modify->setup_pre_neighbor();
+  neighbor->build(1);
+  modify->setup_post_neighbor();
+  neighbor->ncalls = 0;
+
+  // remove these restriction eventually
+
+  if (searchflag == 0) {
+    if (nextra_global)
+      error->all(FLERR,
+                 "Cannot use a damped dynamics min style with fix box/relax");
+    if (nextra_atom)
+      error->all(FLERR,
+                 "Cannot use a damped dynamics min style with per-atom DOF");
+  }
+
+  if (strcmp(update->minimize_style,"hftn") == 0) {
+    if (nextra_global)
+      error->all(FLERR, "Cannot use hftn min style with fix box/relax");
+    if (nextra_atom)
+      error->all(FLERR, "Cannot use hftn min style with per-atom DOF");
+  }
+
+  // atoms may have migrated in comm->exchange()
+
+  reset_vectors();
+
+  // compute all forces
+
+  force->setup();
+  ev_set(update->ntimestep);
+  force_clear();
+  modify->setup_pre_force(vflag);
+
+  if (pair_compute_flag) {
+    atomKK->sync(force->pair->execution_space,force->pair->datamask_read);
+    force->pair->compute(eflag,vflag);
+    atomKK->modified(force->pair->execution_space,force->pair->datamask_modify);
+    timer->stamp(Timer::PAIR);
+  }
+  else if (force->pair) force->pair->compute_dummy(eflag,vflag);
+
+  if (atomKK->molecular) {
+    if (force->bond) {
+      atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
+      force->bond->compute(eflag,vflag);
+      atomKK->modified(force->bond->execution_space,force->bond->datamask_modify);
+    }
+    if (force->angle) {
+      atomKK->sync(force->angle->execution_space,force->angle->datamask_read);
+      force->angle->compute(eflag,vflag);
+      atomKK->modified(force->angle->execution_space,force->angle->datamask_modify);
+    }
+    if (force->dihedral) {
+      atomKK->sync(force->dihedral->execution_space,force->dihedral->datamask_read);
+      force->dihedral->compute(eflag,vflag);
+      atomKK->modified(force->dihedral->execution_space,force->dihedral->datamask_modify);
+    }
+    if (force->improper) {
+      atomKK->sync(force->improper->execution_space,force->improper->datamask_read);
+      force->improper->compute(eflag,vflag);
+      atomKK->modified(force->improper->execution_space,force->improper->datamask_modify);
+    }
+    timer->stamp(Timer::BOND);
+  }
+
+  if(force->kspace) {
+    force->kspace->setup();
+    if (kspace_compute_flag) {
+      atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read);
+      force->kspace->compute(eflag,vflag);
+      atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify);
+      timer->stamp(Timer::KSPACE);
+    } else force->kspace->compute_dummy(eflag,vflag);
+  }
+
+  modify->setup_pre_reverse(eflag,vflag);
+  if (force->newton) comm->reverse_comm();
+
+  // update per-atom minimization variables stored by pair styles
+
+  if (nextra_atom)
+    for (int m = 0; m < nextra_atom; m++)
+      requestor[m]->min_xf_get(m);
+
+  lmp->kokkos->auto_sync = 0;
+  modify->setup(vflag);
+  output->setup(flag);
+  lmp->kokkos->auto_sync = 1;
+  update->setupflag = 0;
+
+  // stats for initial thermo output
+
+  ecurrent = pe_compute->compute_scalar();
+  if (nextra_global) ecurrent += modify->min_energy(fextra);
+  if (output->thermo->normflag) ecurrent /= atom->natoms;
+
+  einitial = ecurrent;
+  fnorm2_init = sqrt(fnorm_sqr());
+  fnorminf_init = fnorm_inf();
+}
+
+/* ----------------------------------------------------------------------
+   setup without output or one-time post-init setup
+   flag = 0 = just force calculation
+   flag = 1 = reneighbor and force calculation
+------------------------------------------------------------------------- */
+
+void MinKokkos::setup_minimal(int flag)
+{
+  update->setupflag = 1;
+
+  // setup domain, communication and neighboring
+  // acquire ghosts
+  // build neighbor lists
+
+  if (flag) {
+    modify->setup_pre_exchange();
+    if (triclinic) domain->x2lamda(atom->nlocal);
+    domain->pbc();
+    domain->reset_box();
+    comm->setup();
+    if (neighbor->style) neighbor->setup_bins();
+    comm->exchange();
+    comm->borders();
+    if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+    domain->image_check();
+    domain->box_too_small_check();
+    modify->setup_pre_neighbor();
+    neighbor->build(1);
+    modify->setup_post_neighbor();
+    neighbor->ncalls = 0;
+  }
+
+  // atoms may have migrated in comm->exchange()
+
+  reset_vectors();
+
+  // compute all forces
+
+  ev_set(update->ntimestep);
+  force_clear();
+  modify->setup_pre_force(vflag);
+
+  if (pair_compute_flag) {
+    atomKK->sync(force->pair->execution_space,force->pair->datamask_read);
+    force->pair->compute(eflag,vflag);
+    atomKK->modified(force->pair->execution_space,force->pair->datamask_modify);
+    timer->stamp(Timer::PAIR);
+  }
+  else if (force->pair) force->pair->compute_dummy(eflag,vflag);
+
+  if (atomKK->molecular) {
+    if (force->bond) {
+      atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
+      force->bond->compute(eflag,vflag);
+      atomKK->modified(force->bond->execution_space,force->bond->datamask_modify);
+    }
+    if (force->angle) {
+      atomKK->sync(force->angle->execution_space,force->angle->datamask_read);
+      force->angle->compute(eflag,vflag);
+      atomKK->modified(force->angle->execution_space,force->angle->datamask_modify);
+    }
+    if (force->dihedral) {
+      atomKK->sync(force->dihedral->execution_space,force->dihedral->datamask_read);
+      force->dihedral->compute(eflag,vflag);
+      atomKK->modified(force->dihedral->execution_space,force->dihedral->datamask_modify);
+    }
+    if (force->improper) {
+      atomKK->sync(force->improper->execution_space,force->improper->datamask_read);
+      force->improper->compute(eflag,vflag);
+      atomKK->modified(force->improper->execution_space,force->improper->datamask_modify);
+    }
+    timer->stamp(Timer::BOND);
+  }
+
+  if(force->kspace) {
+    force->kspace->setup();
+    if (kspace_compute_flag) {
+      atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read);
+      force->kspace->compute(eflag,vflag);
+      atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify);
+      timer->stamp(Timer::KSPACE);
+    } else force->kspace->compute_dummy(eflag,vflag);
+  }
+
+  modify->setup_pre_reverse(eflag,vflag);
+  if (force->newton) comm->reverse_comm();
+
+  // update per-atom minimization variables stored by pair styles
+
+  if (nextra_atom)
+    for (int m = 0; m < nextra_atom; m++)
+      requestor[m]->min_xf_get(m);
+
+  lmp->kokkos->auto_sync = 0;
+  modify->setup(vflag);
+  lmp->kokkos->auto_sync = 1;
+  update->setupflag = 0;
+
+  // stats for Finish to print
+
+  ecurrent = pe_compute->compute_scalar();
+  if (nextra_global) ecurrent += modify->min_energy(fextra);
+  if (output->thermo->normflag) ecurrent /= atom->natoms;
+
+  einitial = ecurrent;
+  fnorm2_init = sqrt(fnorm_sqr());
+  fnorminf_init = fnorm_inf();
+}
+
+/* ----------------------------------------------------------------------
+   perform minimization, calling iterate() for N steps
+------------------------------------------------------------------------- */
+
+void MinKokkos::run(int n)
+{
+  if (nextra_global)
+    error->all(FLERR,"Cannot yet use extra global DOFs (e.g. fix box/relax) "
+     "with Kokkos minimize");
+
+  if (nextra_global || nextra_atom)
+    error->all(FLERR,"Cannot yet use extra atom DOFs (e.g. USER-AWPMD and USER-EFF packages) "
+     "with Kokkos minimize");
+
+  // minimizer iterations
+
+  lmp->kokkos->auto_sync = 0;
+  atomKK->sync(Device,ALL_MASK);
+
+  stop_condition = iterate(n);
+  stopstr = stopstrings(stop_condition);
+
+  // if early exit from iterate loop:
+  // set update->nsteps to niter for Finish stats to print
+  // set output->next values to this timestep
+  // call energy_force() to insure vflag is set when forces computed
+  // output->write does final output for thermo, dump, restart files
+  // add ntimestep to all computes that store invocation times
+  //   since are hardwiring call to thermo/dumps and computes may not be ready
+
+  if (stop_condition != MAXITER) {
+    update->nsteps = niter;
+
+    if (update->restrict_output == 0) {
+      for (int idump = 0; idump < output->ndump; idump++)
+        output->next_dump[idump] = update->ntimestep;
+      output->next_dump_any = update->ntimestep;
+      if (output->restart_flag) {
+        output->next_restart = update->ntimestep;
+        if (output->restart_every_single)
+          output->next_restart_single = update->ntimestep;
+        if (output->restart_every_double)
+          output->next_restart_double = update->ntimestep;
+      }
+    }
+    output->next_thermo = update->ntimestep;
+
+    modify->addstep_compute_all(update->ntimestep);
+    ecurrent = energy_force(0);
+
+    atomKK->sync(Host,ALL_MASK);
+    output->write(update->ntimestep);
+  }
+
+  atomKK->sync(Host,ALL_MASK);
+  lmp->kokkos->auto_sync = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MinKokkos::cleanup()
+{
+  modify->post_run();
+
+  // stats for Finish to print
+
+  efinal = ecurrent;
+  fnorm2_final = sqrt(fnorm_sqr());
+  fnorminf_final = fnorm_inf();
+
+  // reset reneighboring criteria
+
+  neighbor->every = neigh_every;
+  neighbor->delay = neigh_delay;
+  neighbor->dist_check = neigh_dist_check;
+
+  // delete fix at end of run, so its atom arrays won't persist
+
+  modify->delete_fix("MINIMIZE");
+  atomKK->sync(Host,ALL_MASK);
+  domain->box_too_small_check(); /// need KK version
+  atomKK->modified(Host,ALL_MASK);
+}
+
+/* ----------------------------------------------------------------------
+   evaluate potential energy and forces
+   may migrate atoms due to reneighboring
+   return new energy, which should include nextra_global dof
+   return negative gradient stored in atom->f
+   return negative gradient for nextra_global dof in fextra
+------------------------------------------------------------------------- */
+
+double MinKokkos::energy_force(int resetflag)
+{
+  // check for reneighboring
+  // always communicate since minimizer moved atoms
+
+  int nflag = neighbor->decide();
+
+  if (nflag == 0) {
+    timer->stamp();
+    comm->forward_comm();
+    timer->stamp(Timer::COMM);
+  } else {
+    if (modify->n_min_pre_exchange) {
+      timer->stamp();
+      modify->min_pre_exchange();
+      timer->stamp(Timer::MODIFY);
+    }
+    if (triclinic) domain->x2lamda(atom->nlocal);
+    domain->pbc();
+    if (domain->box_change) {
+      domain->reset_box();
+      comm->setup();
+      if (neighbor->style) neighbor->setup_bins();
+    }
+    timer->stamp();
+    comm->exchange();
+    if (atom->sortfreq > 0 &&
+        update->ntimestep >= atom->nextsort) atom->sort();
+    comm->borders();
+    if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+    timer->stamp(Timer::COMM);
+    if (modify->n_min_pre_neighbor) {
+      modify->min_pre_neighbor();
+      timer->stamp(Timer::MODIFY);
+    }
+    neighbor->build(1);
+    timer->stamp(Timer::NEIGH);
+    if (modify->n_min_post_neighbor) {
+      modify->min_post_neighbor();
+      timer->stamp(Timer::MODIFY);
+    }
+  }
+
+  ev_set(update->ntimestep);
+  force_clear();
+
+  timer->stamp();
+
+  if (modify->n_min_pre_force) {
+    modify->min_pre_force(vflag);
+    timer->stamp(Timer::MODIFY);
+  }
+
+  if (pair_compute_flag) {
+    atomKK->sync(force->pair->execution_space,force->pair->datamask_read);
+    force->pair->compute(eflag,vflag);
+    atomKK->modified(force->pair->execution_space,force->pair->datamask_modify);
+    timer->stamp(Timer::PAIR);
+  }
+
+  if (atom->molecular) {
+    if (force->bond) {
+      atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
+      force->bond->compute(eflag,vflag);
+      atomKK->modified(force->bond->execution_space,force->bond->datamask_modify);
+    }
+    if (force->angle) {
+      atomKK->sync(force->angle->execution_space,force->angle->datamask_read);
+      force->angle->compute(eflag,vflag);
+      atomKK->modified(force->angle->execution_space,force->angle->datamask_modify);
+    }
+    if (force->dihedral) {
+      atomKK->sync(force->dihedral->execution_space,force->dihedral->datamask_read);
+      force->dihedral->compute(eflag,vflag);
+      atomKK->modified(force->dihedral->execution_space,force->dihedral->datamask_modify);
+    }
+    if (force->improper) {
+      atomKK->sync(force->improper->execution_space,force->improper->datamask_read);
+      force->improper->compute(eflag,vflag);
+      atomKK->modified(force->improper->execution_space,force->improper->datamask_modify);
+    }
+    timer->stamp(Timer::BOND);
+  }
+
+  if (kspace_compute_flag) {
+    atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read);
+    force->kspace->compute(eflag,vflag);
+    atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify);
+    timer->stamp(Timer::KSPACE);
+  }
+
+  if (modify->n_min_pre_reverse) {
+    modify->min_pre_reverse(eflag,vflag);
+    timer->stamp(Timer::MODIFY);
+  }
+
+  if (force->newton) {
+    comm->reverse_comm();
+    timer->stamp(Timer::COMM);
+  }
+
+  // fixes that affect minimization
+
+  if (modify->n_min_post_force) {
+     timer->stamp();
+     modify->min_post_force(vflag);
+     timer->stamp(Timer::MODIFY);
+  }
+
+  // compute potential energy of system
+  // normalize if thermo PE does
+
+  atomKK->sync(pe_compute->execution_space,pe_compute->datamask_read);
+  double energy = pe_compute->compute_scalar();
+  atomKK->modified(pe_compute->execution_space,pe_compute->datamask_modify);
+  if (nextra_global) energy += modify->min_energy(fextra);
+  if (output->thermo->normflag) energy /= atom->natoms;
+
+  // if reneighbored, atoms migrated
+  // if resetflag = 1, update x0 of atoms crossing PBC
+  // reset vectors used by lo-level minimizer
+
+  if (nflag) {
+    if (resetflag) fix_minimize_kk->reset_coords();
+    reset_vectors();
+  }
+  return energy;
+}
+
+/* ----------------------------------------------------------------------
+   clear force on own & ghost atoms
+   clear other arrays as needed
+------------------------------------------------------------------------- */
+
+void MinKokkos::force_clear()
+{
+  if (external_force_clear) return;
+
+  // clear global force array
+  // if either newton flag is set, also include ghosts
+
+  atomKK->k_f.clear_sync_state(); // ignore host forces/torques since device views
+  atomKK->k_torque.clear_sync_state(); // will be cleared below
+
+  int nzero = atom->nlocal;
+  if (force->newton) nzero += atom->nghost;
+
+  if (nzero) {
+    // local variables for lambda capture
+
+    auto l_f = atomKK->k_f.d_view;
+    auto l_torque = atomKK->k_torque.d_view;
+    auto l_torqueflag = torqueflag;
+
+    Kokkos::parallel_for(nzero, LAMMPS_LAMBDA(int i) {
+      l_f(i,0) = 0.0;
+      l_f(i,1) = 0.0;
+      l_f(i,2) = 0.0;
+      if (l_torqueflag) {
+        l_torque(i,0) = 0.0;
+        l_torque(i,1) = 0.0;
+        l_torque(i,2) = 0.0;
+      }
+    });
+  }
+  atomKK->modified(Device,F_MASK);
+}
+
+/* ----------------------------------------------------------------------
+   compute and return ||force||_2^2
+------------------------------------------------------------------------- */
+
+double MinKokkos::fnorm_sqr()
+{
+
+  double local_norm2_sqr = 0.0;
+  {
+    // local variables for lambda capture
+
+    auto l_fvec = fvec;
+
+    Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(int i, double& local_norm2_sqr) {
+      local_norm2_sqr += l_fvec[i]*l_fvec[i];
+    },local_norm2_sqr);
+  }
+
+  double norm2_sqr = 0.0;
+  MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world);
+
+  return norm2_sqr;
+}
+
+/* ----------------------------------------------------------------------
+   compute and return ||force||_inf
+------------------------------------------------------------------------- */
+
+double MinKokkos::fnorm_inf()
+{
+
+  double local_norm_inf = 0.0;
+  {
+    // local variables for lambda capture
+
+    auto l_fvec = fvec;
+
+    Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(int i, double& local_norm_inf) {
+      local_norm_inf = MAX(fabs(l_fvec[i]),local_norm_inf);
+    },Kokkos::Max<double>(local_norm_inf));
+  }
+
+  double norm_inf = 0.0;
+  MPI_Allreduce(&local_norm_inf,&norm_inf,1,MPI_DOUBLE,MPI_MAX,world);
+
+  return norm_inf;
+}
diff --git a/src/KOKKOS/min_kokkos.h b/src/KOKKOS/min_kokkos.h
new file mode 100644
index 0000000000..04e00fa75e
--- /dev/null
+++ b/src/KOKKOS/min_kokkos.h
@@ -0,0 +1,59 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_MIN_KOKKOS_H
+#define LMP_MIN_KOKKOS_H
+
+#include "min.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+class MinKokkos : public Min {
+ public:
+  MinKokkos(class LAMMPS *);
+  virtual ~MinKokkos();
+  void init();
+  void setup(int flag=1);
+  void setup_minimal(int);
+  void run(int);
+  void cleanup();
+  double fnorm_sqr();
+  double fnorm_inf();
+
+  virtual void init_style() {}
+  virtual void setup_style() = 0;
+  virtual void reset_vectors() = 0;
+  virtual int iterate(int) = 0;
+
+  // possible return values of iterate() method
+  enum{MAXITER,MAXEVAL,ETOL,FTOL,DOWNHILL,ZEROALPHA,ZEROFORCE,
+       ZEROQUAD,TRSMALL,INTERROR,TIMEOUT};
+
+ //protected: // won't compile with CUDA
+  class FixMinimizeKokkos *fix_minimize_kk;  // fix that stores auxiliary data
+
+  DAT::t_ffloat_1d xvec;            // variables for atomic dof, as 1d vector
+  DAT::t_ffloat_1d fvec;            // force vector for atomic dof, as 1d vector
+
+  double energy_force(int);
+  void force_clear();
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp
new file mode 100644
index 0000000000..cb07c7db86
--- /dev/null
+++ b/src/KOKKOS/min_linesearch_kokkos.cpp
@@ -0,0 +1,401 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "min_linesearch_kokkos.h"
+#include <mpi.h>
+#include <cmath>
+#include "atom_kokkos.h"
+#include "modify.h"
+#include "fix_minimize_kokkos.h"
+#include "pair.h"
+#include "output.h"
+#include "thermo.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+// ALPHA_MAX = max alpha allowed to avoid long backtracks
+// ALPHA_REDUCE = reduction ratio, should be in range [0.5,1)
+// BACKTRACK_SLOPE, should be in range (0,0.5]
+// QUADRATIC_TOL = tolerance on alpha0, should be in range [0.1,1)
+// EMACH = machine accuracy limit of energy changes (1.0e-8)
+// EPS_QUAD = tolerance for quadratic projection
+
+#define ALPHA_MAX 1.0
+#define ALPHA_REDUCE 0.5
+#define BACKTRACK_SLOPE 0.4
+#define QUADRATIC_TOL 0.1
+//#define EMACH 1.0e-8
+#define EMACH 1.0e-8
+#define EPS_QUAD 1.0e-28
+
+/* ---------------------------------------------------------------------- */
+
+MinLineSearchKokkos::MinLineSearchKokkos(LAMMPS *lmp) : MinKokkos(lmp)
+{
+  searchflag = 1;
+  atomKK = (AtomKokkos *) atom;
+}
+
+/* ---------------------------------------------------------------------- */
+
+MinLineSearchKokkos::~MinLineSearchKokkos()
+{
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MinLineSearchKokkos::init()
+{
+  MinKokkos::init();
+
+  if (linestyle == 1) linemin = &MinLineSearchKokkos::linemin_quadratic;
+  else error->all(FLERR,"Kokkos minimize only supports the 'min_modify line "
+   "quadratic' option");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MinLineSearchKokkos::setup_style()
+{
+  // memory for x0,g,h for atomic dof
+
+  fix_minimize_kk->add_vector_kokkos();
+  fix_minimize_kk->add_vector_kokkos();
+  fix_minimize_kk->add_vector_kokkos();
+}
+
+/* ----------------------------------------------------------------------
+   set current vector lengths and pointers
+   called after atoms have migrated
+------------------------------------------------------------------------- */
+
+void MinLineSearchKokkos::reset_vectors()
+{
+  // atomic dof
+
+  nvec = 3 * atom->nlocal;
+  atomKK->sync(Device,F_MASK|X_MASK);
+  auto d_x = atomKK->k_x.d_view;
+  auto d_f = atomKK->k_f.d_view;
+
+  if (nvec) xvec = DAT::t_ffloat_1d(d_x.data(),d_x.size());
+  if (nvec) fvec = DAT::t_ffloat_1d(d_f.data(),d_f.size());
+  x0 = fix_minimize_kk->request_vector_kokkos(0);
+  g = fix_minimize_kk->request_vector_kokkos(1);
+  h = fix_minimize_kk->request_vector_kokkos(2);
+
+  auto h_fvec = Kokkos::create_mirror_view(fvec);
+  Kokkos::deep_copy(h_fvec,fvec);
+}
+
+/* ----------------------------------------------------------------------
+   line minimization methods
+   find minimum-energy starting at x along h direction
+   input args:   eoriginal = energy at initial x
+   input extra:  n,x,x0,f,h for atomic, extra global, extra per-atom dof
+   output args:  return 0 if successful move, non-zero alpha
+                 return non-zero if failed
+                 alpha = distance moved along h for x at min eng config
+                 update neval counter of eng/force function evaluations
+                 output extra: if fail, energy_force() of original x
+                 if succeed, energy_force() at x + alpha*h
+                 atom->x = coords at new configuration
+                 atom->f = force at new configuration
+                 ecurrent = energy of new configuration
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+    // linemin: quadratic line search (adapted from Dennis and Schnabel)
+    // The objective function is approximated by a quadratic
+    // function in alpha, for sufficiently small alpha.
+    // This idea is the same as that used in the well-known secant
+    // method. However, since the change in the objective function
+    // (difference of two finite numbers) is not known as accurately
+    // as the gradient (which is close to zero), all the expressions
+    // are written in terms of gradients. In this way, we can converge
+    // the LAMMPS forces much closer to zero.
+    //
+    // We know E,Eprev,fh,fhprev. The Taylor series about alpha_prev
+    // truncated at the quadratic term is:
+    //
+    //     E = Eprev - del_alpha*fhprev + (1/2)del_alpha^2*Hprev
+    //
+    // and
+    //
+    //     fh = fhprev - del_alpha*Hprev
+    //
+    // where del_alpha = alpha-alpha_prev
+    //
+    // We solve these two equations for Hprev and E=Esolve, giving:
+    //
+    //     Esolve = Eprev - del_alpha*(f+fprev)/2
+    //
+    // We define relerr to be:
+    //
+    //      relerr = |(Esolve-E)/Eprev|
+    //             = |1.0 - (0.5*del_alpha*(f+fprev)+E)/Eprev|
+    //
+    // If this is accurate to within a reasonable tolerance, then
+    // we go ahead and use a secant step to fh = 0:
+    //
+    //      alpha0 = alpha - (alpha-alphaprev)*fh/delfh;
+    //
+------------------------------------------------------------------------- */
+
+int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha)
+{
+  double fdothall,fdothme,hme,hmaxall;
+  double de_ideal,de;
+  double delfh,engprev,relerr,alphaprev,fhprev,ff,fh,alpha0;
+  double dot[2],dotall[2];
+  double alphamax;
+
+  fix_minimize_kk->k_vectors.sync<LMPDeviceType>();
+  fix_minimize_kk->k_vectors.modify<LMPDeviceType>();
+
+  // fdothall = projection of search dir along downhill gradient
+  // if search direction is not downhill, exit with error
+
+  fdothme = 0.0;
+  {
+    // local variables for lambda capture
+
+    auto l_fvec = fvec;
+    auto l_h = h;
+
+    Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(const int& i, double& fdothme) {
+      fdothme += l_fvec[i]*l_h[i];
+    },fdothme);
+  }
+  MPI_Allreduce(&fdothme,&fdothall,1,MPI_DOUBLE,MPI_SUM,world);
+  if (output->thermo->normflag) fdothall /= atom->natoms;
+
+  if (fdothall <= 0.0) return DOWNHILL;
+
+  // set alphamax so no dof is changed by more than max allowed amount
+  // for atom coords, max amount = dmax
+  // for extra per-atom dof, max amount = extra_max[]
+  // for extra global dof, max amount is set by fix
+  // also insure alphamax <= ALPHA_MAX
+  // else will have to backtrack from huge value when forces are tiny
+  // if all search dir components are already 0.0, exit with error
+
+
+  hme = 0.0;
+  {
+    // local variables for lambda capture
+
+    auto l_h = h;
+
+    Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(const int& i, double& hme) {
+      hme = MAX(hme,fabs(l_h[i]));
+    },Kokkos::Max<double>(hme));
+  }
+  MPI_Allreduce(&hme,&hmaxall,1,MPI_DOUBLE,MPI_MAX,world);
+  alphamax = MIN(ALPHA_MAX,dmax/hmaxall);
+
+  if (hmaxall == 0.0) return ZEROFORCE;
+
+  // store box and values of all dof at start of linesearch
+
+  {
+    // local variables for lambda capture
+
+    auto l_xvec = xvec;
+    auto l_x0 = x0;
+
+    fix_minimize_kk->store_box();
+    Kokkos::parallel_for(nvec, LAMMPS_LAMBDA(const int& i) {
+      l_x0[i] = l_xvec[i];
+    });
+  }
+
+  // backtrack with alpha until energy decrease is sufficient
+  // or until get to small energy change, then perform quadratic projection
+
+  alpha = alphamax;
+  fhprev = fdothall;
+  engprev = eoriginal;
+  alphaprev = 0.0;
+
+  // // important diagnostic: test the gradient against energy
+  // double etmp;
+  // double alphatmp = alphamax*1.0e-4;
+  // etmp = alpha_step(alphatmp,1);
+  // printf("alpha = %g dele = %g dele_force = %g err = %g\n",
+  //        alphatmp,etmp-eoriginal,-alphatmp*fdothall,
+  //        etmp-eoriginal+alphatmp*fdothall);
+  // alpha_step(0.0,1);
+
+  while (1) {
+    ecurrent = alpha_step(alpha,1);
+
+    // compute new fh, alpha, delfh
+
+    s_double2 sdot;
+    {
+      // local variables for lambda capture
+
+      auto l_fvec = fvec;
+      auto l_h = h;
+
+      Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(const int& i, s_double2& sdot) {
+        sdot.d0 += l_fvec[i]*l_fvec[i];
+        sdot.d1 += l_fvec[i]*l_h[i];
+      },sdot);
+    }
+    dot[0] = sdot.d0;
+    dot[1] = sdot.d1;
+
+    MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world);
+    ff = dotall[0];
+    fh = dotall[1];
+    if (output->thermo->normflag) {
+      ff /= atom->natoms;
+      fh /= atom->natoms;
+    }
+
+    delfh = fh - fhprev;
+
+    // if fh or delfh is epsilon, reset to starting point, exit with error
+
+    if (fabs(fh) < EPS_QUAD || fabs(delfh) < EPS_QUAD) {
+      ecurrent = alpha_step(0.0,0);
+      return ZEROQUAD;
+    }
+
+    // Check if ready for quadratic projection, equivalent to secant method
+    // alpha0 = projected alpha
+
+    relerr = fabs(1.0-(0.5*(alpha-alphaprev)*(fh+fhprev)+ecurrent)/engprev);
+    alpha0 = alpha - (alpha-alphaprev)*fh/delfh;
+
+    if (relerr <= QUADRATIC_TOL && alpha0 > 0.0 && alpha0 < alphamax) {
+      ecurrent = alpha_step(alpha0,1);
+      if (ecurrent - eoriginal < EMACH) {
+        return 0;
+      }
+    }
+
+    // if backtracking energy change is better than ideal, exit with success
+
+    de_ideal = -BACKTRACK_SLOPE*alpha*fdothall;
+    de = ecurrent - eoriginal;
+
+    if (de <= de_ideal)
+      return 0;
+
+    // save previous state
+
+    fhprev = fh;
+    engprev = ecurrent;
+    alphaprev = alpha;
+
+    // reduce alpha
+
+    alpha *= ALPHA_REDUCE;
+
+    // backtracked all the way to 0.0
+    // reset to starting point, exit with error
+
+    if (alpha <= 0.0 || de_ideal >= -EMACH) {
+      ecurrent = alpha_step(0.0,0);
+      return ZEROALPHA;
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double MinLineSearchKokkos::alpha_step(double alpha, int resetflag)
+{
+  // reset to starting point
+
+  atomKK->k_x.clear_sync_state(); // ignore if host positions since device
+                                  //  positions will be reset below
+  {
+    // local variables for lambda capture
+
+    auto l_xvec = xvec;
+    auto l_x0 = x0;
+
+    Kokkos::parallel_for(nvec, LAMMPS_LAMBDA(const int& i) {
+      l_xvec[i] = l_x0[i];
+    });
+  }
+
+  // step forward along h
+
+  if (alpha > 0.0) {
+    // local variables for lambda capture
+
+    auto l_xvec = xvec;
+    auto l_h = h;
+
+    Kokkos::parallel_for(nvec, LAMMPS_LAMBDA(const int& i) {
+      l_xvec[i] += alpha*l_h[i];
+    });
+  }
+
+  atomKK->modified(Device,X_MASK);
+
+  // compute and return new energy
+
+  neval++;
+  return energy_force(resetflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+// compute projection of force on: itself and the search direction
+
+double MinLineSearchKokkos::compute_dir_deriv(double &ff)
+{
+  double dot[2],dotall[2];
+  double fh;
+
+  // compute new fh, alpha, delfh
+
+  s_double2 sdot;
+  {
+    // local variables for lambda capture
+
+    auto l_fvec = fvec;
+    auto l_h = h;
+
+    Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(const int& i, s_double2& sdot) {
+      sdot.d0 += l_fvec[i]*l_fvec[i];
+      sdot.d1 += l_fvec[i]*l_h[i];
+    },sdot);
+  }
+  dot[0] = sdot.d0;
+  dot[1] = sdot.d1;
+
+  MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world);
+
+  ff = dotall[0];
+  fh = dotall[1];
+  if (output->thermo->normflag) {
+    ff /= atom->natoms;
+    fh /= atom->natoms;
+  }
+
+  return fh;
+}
diff --git a/src/KOKKOS/min_linesearch_kokkos.h b/src/KOKKOS/min_linesearch_kokkos.h
new file mode 100644
index 0000000000..70df13d1e7
--- /dev/null
+++ b/src/KOKKOS/min_linesearch_kokkos.h
@@ -0,0 +1,69 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_MIN_LSRCH_KOKKOS_H
+#define LMP_MIN_LSRCH_KOKKOS_H
+
+#include "min_kokkos.h"
+
+namespace LAMMPS_NS {
+
+  struct s_double2 {
+    double d0, d1;
+    KOKKOS_INLINE_FUNCTION
+    s_double2() {
+      d0 = d1 = 0.0;
+    }
+    KOKKOS_INLINE_FUNCTION
+    s_double2& operator+=(const s_double2 &rhs){
+      d0 += rhs.d0;
+      d1 += rhs.d1;
+      return *this;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    void operator+=(const volatile s_double2 &rhs) volatile {
+      d0 += rhs.d0;
+      d1 += rhs.d1;
+    }
+  };
+  //typedef s_double2 double2;
+
+class MinLineSearchKokkos : public MinKokkos {
+ public:
+  MinLineSearchKokkos(class LAMMPS *);
+  ~MinLineSearchKokkos();
+  void init();
+  void setup_style();
+  void reset_vectors();
+
+ //protected: // won't compile with CUDA
+  // vectors needed by linesearch minimizers
+  // allocated and stored by fix_minimize
+  // x,f are stored by parent or Atom class or Pair class
+
+  DAT::t_ffloat_1d x0;   // coords at start of linesearch
+  DAT::t_ffloat_1d g;    // old gradient vector
+  DAT::t_ffloat_1d h;    // search direction vector
+
+  typedef int (MinLineSearchKokkos::*FnPtr)(double, double &);
+  FnPtr linemin;
+  int linemin_quadratic(double, double &);
+
+  double alpha_step(double, int);
+  double compute_dir_deriv(double &);
+};
+
+}
+
+#endif
diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp
index 2d2f0a9815..23952b71d8 100644
--- a/src/KOKKOS/verlet_kokkos.cpp
+++ b/src/KOKKOS/verlet_kokkos.cpp
@@ -143,7 +143,6 @@ void VerletKokkos::setup(int flag)
   }
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-
   if (atomKK->molecular) {
     if (force->bond) {
       atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
@@ -248,7 +247,6 @@ void VerletKokkos::setup_minimal(int flag)
   }
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-
   if (atomKK->molecular) {
     if (force->bond) {
       atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
@@ -285,7 +283,9 @@ void VerletKokkos::setup_minimal(int flag)
 
   if (force->newton) comm->reverse_comm();
 
+  lmp->kokkos->auto_sync = 0;
   modify->setup(vflag);
+  lmp->kokkos->auto_sync = 1;
   update->setupflag = 0;
 }
 
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index 8a51f6d00e..b2fbb74071 100644
--- a/src/REPLICA/tad.cpp
+++ b/src/REPLICA/tad.cpp
@@ -197,7 +197,7 @@ void TAD::command(int narg, char **arg)
   args = new char*[narg2];
   args[0] = min_style;
 
-  update->create_minimize(narg2,args);
+  update->create_minimize(narg2,args,1);
 
   delete [] args;
 
@@ -711,7 +711,7 @@ void TAD::perform_neb(int ievent)
   args = new char*[narg2];
   args[0] = min_style_neb;
 
-  update->create_minimize(narg2,args);
+  update->create_minimize(narg2,args,1);
 
   delete [] args;
 
@@ -777,7 +777,7 @@ void TAD::perform_neb(int ievent)
   args = new char*[narg2];
   args[0] = min_style;
 
-  update->create_minimize(narg2,args);
+  update->create_minimize(narg2,args,1);
 
   update->etol = etol;
   update->ftol = ftol;
diff --git a/src/fix_minimize.cpp b/src/fix_minimize.cpp
index df2dfb02a7..93b13fac49 100644
--- a/src/fix_minimize.cpp
+++ b/src/fix_minimize.cpp
@@ -42,8 +42,10 @@ FixMinimize::~FixMinimize()
   // delete locally stored data
 
   memory->destroy(peratom);
-  for (int m = 0; m < nvector; m++) memory->destroy(vectors[m]);
-  memory->sfree(vectors);
+  if (vectors) {
+    for (int m = 0; m < nvector; m++) memory->destroy(vectors[m]);
+    memory->sfree(vectors);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_minimize.h b/src/fix_minimize.h
index 7b9f571628..615eb6a095 100644
--- a/src/fix_minimize.h
+++ b/src/fix_minimize.h
@@ -29,22 +29,22 @@ class FixMinimize : public Fix {
 
  public:
   FixMinimize(class LAMMPS *, int, char **);
-  ~FixMinimize();
+  virtual ~FixMinimize();
   int setmask();
-  void init() {}
+  virtual void init() {}
 
   double memory_usage();
-  void grow_arrays(int);
-  void copy_arrays(int, int, int);
-  int pack_exchange(int, double *);
-  int unpack_exchange(int, double *);
+  virtual void grow_arrays(int);
+  virtual void copy_arrays(int, int, int);
+  virtual int pack_exchange(int, double *);
+  virtual int unpack_exchange(int, double *);
 
-  void add_vector(int);
+  virtual void add_vector(int);
   double *request_vector(int);
   void store_box();
   void reset_coords();
 
- private:
+ protected:
   int nvector;
   int *peratom;
   double **vectors;
diff --git a/src/input.cpp b/src/input.cpp
index 6871ee23f5..6adf37e847 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -1672,7 +1672,7 @@ void Input::min_style()
 {
   if (domain->box_exist == 0)
     error->all(FLERR,"Min_style command before simulation box is defined");
-  update->create_minimize(narg,arg);
+  update->create_minimize(narg,arg,1);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/min.cpp b/src/min.cpp
index 408954edb8..b6bed01c75 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -68,6 +68,8 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
   requestor = NULL;
 
   external_force_clear = 0;
+
+  kokkosable = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -93,6 +95,10 @@ Min::~Min()
 
 void Min::init()
 {
+  if (lmp->kokkos && !kokkosable)
+    error->all(FLERR,"Must use a Kokkos-enabled min style (e.g. min_style cg/kk) "
+     "with Kokkos minimize");
+
   // create fix needed for storing atom-based quantities
   // will delete it at end of run
 
diff --git a/src/min.h b/src/min.h
index a63254231c..9578ba0de3 100644
--- a/src/min.h
+++ b/src/min.h
@@ -31,16 +31,16 @@ class Min : protected Pointers {
   Min(class LAMMPS *);
   virtual ~Min();
   virtual void init();
-  void setup(int flag=1);
-  void setup_minimal(int);
-  void run(int);
-  void cleanup();
+  virtual void setup(int flag=1);
+  virtual void setup_minimal(int);
+  virtual void run(int);
+  virtual void cleanup();
   int request(class Pair *, int, double);
   virtual bigint memory_usage() {return 0;}
   void modify_params(int, char **);
   virtual int modify_param(int, char **) {return 0;}
-  double fnorm_sqr();
-  double fnorm_inf();
+  virtual double fnorm_sqr();
+  virtual double fnorm_inf();
 
   virtual void init_style() {}
   virtual void setup_style() = 0;
@@ -97,10 +97,12 @@ class Min : protected Pointers {
   double *extra_max;          // max allowed change per iter for atom's var
   class Pair **requestor;     // Pair that stores/manipulates the variable
 
+  int kokkosable;             // 1 if this min style supports Kokkos
+
   int neigh_every,neigh_delay,neigh_dist_check;  // neighboring params
 
-  double energy_force(int);
-  void force_clear();
+  virtual double energy_force(int);
+  virtual void force_clear();
 
   double compute_force_norm_sqr();
   double compute_force_norm_inf();
diff --git a/src/minimize.cpp b/src/minimize.cpp
index e1af924019..94fdcd8681 100644
--- a/src/minimize.cpp
+++ b/src/minimize.cpp
@@ -52,9 +52,6 @@ void Minimize::command(int narg, char **arg)
   if (update->laststep < 0)
     error->all(FLERR,"Too many iterations");
 
-  if (lmp->kokkos)
-    error->all(FLERR,"Cannot yet use minimize with Kokkos");
-
   lmp->init();
   timer->init_timeout();
   update->minimize->setup();
diff --git a/src/update.cpp b/src/update.cpp
index 8a3e6f0d1d..68a6a1a057 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -78,7 +78,7 @@ Update::Update(LAMMPS *lmp) : Pointers(lmp)
   create_integrate(1,&str,1);
 
   str = (char *) "cg";
-  create_minimize(1,&str);
+  create_minimize(1,&str,1);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -376,22 +376,69 @@ Integrate *Update::integrate_creator(LAMMPS *lmp, int narg, char ** arg)
 
 /* ---------------------------------------------------------------------- */
 
-void Update::create_minimize(int narg, char **arg)
+void Update::create_minimize(int narg, char **arg, int trysuffix)
 {
-  if (narg != 1) error->all(FLERR,"Illegal min_style command");
+  if (narg < 1) error->all(FLERR,"Illegal run_style command");
 
   delete [] minimize_style;
   delete minimize;
 
-  if (minimize_map->find(arg[0]) != minimize_map->end()) {
-    MinimizeCreator minimize_creator = (*minimize_map)[arg[0]];
-    minimize = minimize_creator(lmp);
-  }
-  else error->all(FLERR,"Illegal min_style command");
+  int sflag;
+  new_minimize(arg[0],narg-1,&arg[1],trysuffix,sflag);
 
-  int n = strlen(arg[0]) + 1;
-  minimize_style = new char[n];
-  strcpy(minimize_style,arg[0]);
+  if (sflag) {
+    char estyle[256];
+    if (sflag == 1) snprintf(estyle,256,"%s/%s",arg[0],lmp->suffix);
+    else snprintf(estyle,256,"%s/%s",arg[0],lmp->suffix2);
+    int n = strlen(estyle) + 1;
+    minimize_style = new char[n];
+    strcpy(minimize_style,estyle);
+  } else {
+    int n = strlen(arg[0]) + 1;
+    minimize_style = new char[n];
+    strcpy(minimize_style,arg[0]);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   create the Minimize style, first with suffix appended
+------------------------------------------------------------------------- */
+
+void Update::new_minimize(char *style, int narg, char **arg,
+                           int trysuffix, int &sflag)
+{
+  if (trysuffix && lmp->suffix_enable) {
+    if (lmp->suffix) {
+      sflag = 1;
+      char estyle[256];
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
+      if (minimize_map->find(estyle) != minimize_map->end()) {
+        MinimizeCreator minimize_creator = (*minimize_map)[estyle];
+        minimize = minimize_creator(lmp);
+        return;
+      }
+    }
+
+    if (lmp->suffix2) {
+      sflag = 2;
+      char estyle[256];
+      snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
+      if (minimize_map->find(estyle) != minimize_map->end()) {
+        MinimizeCreator minimize_creator = (*minimize_map)[estyle];
+        minimize = minimize_creator(lmp);
+        return;
+      }
+    }
+  }
+
+  sflag = 0;
+  if (minimize_map->find(style) != minimize_map->end()) {
+    MinimizeCreator minimize_creator = (*minimize_map)[style];
+    minimize = minimize_creator(lmp);
+    return;
+  }
+
+  error->all(FLERR,"Illegal minimize style");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/update.h b/src/update.h
index d3602ef21e..e70325a498 100644
--- a/src/update.h
+++ b/src/update.h
@@ -63,7 +63,7 @@ class Update : protected Pointers {
   void init();
   void set_units(const char *);
   void create_integrate(int, char **, int);
-  void create_minimize(int, char **);
+  void create_minimize(int, char **, int);
   void reset_timestep(int, char **);
   void reset_timestep(bigint);
   void update_time();
@@ -71,6 +71,7 @@ class Update : protected Pointers {
 
  private:
   void new_integrate(char *, int, char **, int, int &);
+  void new_minimize(char *, int, char **, int, int &);
 
   template <typename T> static Integrate *integrate_creator(LAMMPS *, int, char **);
   template <typename T> static Min *minimize_creator(LAMMPS *);

From 9961229226684adbc4bcd30a84fb06e6e20cd8d9 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 28 Aug 2019 10:01:00 -0600
Subject: [PATCH 717/760] Update docs

---
 doc/src/min_style.txt | 33 +++++++++++++++++++++++++++++----
 doc/src/minimize.txt  | 23 +++++++++++++++++++++++
 2 files changed, 52 insertions(+), 4 deletions(-)

diff --git a/doc/src/min_style.txt b/doc/src/min_style.txt
index c46c1492b4..e27682cf97 100644
--- a/doc/src/min_style.txt
+++ b/doc/src/min_style.txt
@@ -11,7 +11,7 @@ min_style command :h3
 
 min_style style :pre
 
-style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} :ul
+style = {cg} or {cg/kk} or {hftn} or {sd} or {quickmin} or {fire} or {spin} :ul
 
 [Examples:]
 
@@ -74,9 +74,34 @@ defined via the "timestep"_timestep.html command.  Often they will
 converge more quickly if you use a timestep about 10x larger than you
 would normally use for dynamics simulations.
 
-NOTE: The {quickmin}, {fire}, and {hftn} styles do not yet support the
-use of the "fix box/relax"_fix_box_relax.html command or minimizations
-involving the electron radius in "eFF"_pair_eff.html models.
+NOTE: The {quickmin}, {fire}, {hftn}, and {cg/kk} styles do not yet 
+support the use of the "fix box/relax"_fix_box_relax.html command or 
+minimizations involving the electron radius in "eFF"_pair_eff.html 
+models. 
+
+:line
+
+Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
+functionally the same as the corresponding style without the suffix.
+They have been optimized to run faster, depending on your available
+hardware, as discussed on the "Speed packages"_Speed_packages.html doc
+page.  The accelerated styles take the same arguments and should
+produce the same results, except for round-off and precision issues.
+
+These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
+USER-OMP and OPT packages, respectively.  They are only enabled if
+LAMMPS was built with those packages.  See the "Build
+package"_Build_package.html doc page for more info.
+
+You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the "-suffix command-line
+switch"_Run_options.html when you invoke LAMMPS, or you can use the
+"suffix"_suffix.html command in your input script.
+
+See the "Speed packages"_Speed_packages.html doc page for more
+instructions on how to use the accelerated styles effectively.
+
+:line
 
 [Restrictions:] none
 
diff --git a/doc/src/minimize.txt b/doc/src/minimize.txt
index ecf1ad0fcf..42315705e5 100644
--- a/doc/src/minimize.txt
+++ b/doc/src/minimize.txt
@@ -7,6 +7,7 @@
 :line
 
 minimize command :h3
+minimize/kk command :h3
 
 [Syntax:]
 
@@ -256,6 +257,28 @@ info in the Restrictions section below.
 
 :line
 
+Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
+functionally the same as the corresponding style without the suffix.
+They have been optimized to run faster, depending on your available
+hardware, as discussed on the "Speed packages"_Speed_packages.html doc
+page.  The accelerated styles take the same arguments and should
+produce the same results, except for round-off and precision issues.
+
+These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
+USER-OMP and OPT packages, respectively.  They are only enabled if
+LAMMPS was built with those packages.  See the "Build
+package"_Build_package.html doc page for more info.
+
+You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the "-suffix command-line
+switch"_Run_options.html when you invoke LAMMPS, or you can use the
+"suffix"_suffix.html command in your input script.
+
+See the "Speed packages"_Speed_packages.html doc page for more
+instructions on how to use the accelerated styles effectively.
+
+:line
+
 [Restrictions:]
 
 Features that are not yet implemented are listed here, in case someone

From c24486c824c71b2c669edc5b1d66a08a8e56d3e3 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 28 Aug 2019 09:47:26 -0700
Subject: [PATCH 718/760] Fall back to base class function

---
 src/KOKKOS/min_kokkos.cpp | 26 --------------------------
 src/KOKKOS/min_kokkos.h   |  1 -
 src/min.h                 |  2 +-
 3 files changed, 1 insertion(+), 28 deletions(-)

diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp
index d40d8469b0..79ddbbab84 100644
--- a/src/KOKKOS/min_kokkos.cpp
+++ b/src/KOKKOS/min_kokkos.cpp
@@ -406,32 +406,6 @@ void MinKokkos::run(int n)
   lmp->kokkos->auto_sync = 1;
 }
 
-/* ---------------------------------------------------------------------- */
-
-void MinKokkos::cleanup()
-{
-  modify->post_run();
-
-  // stats for Finish to print
-
-  efinal = ecurrent;
-  fnorm2_final = sqrt(fnorm_sqr());
-  fnorminf_final = fnorm_inf();
-
-  // reset reneighboring criteria
-
-  neighbor->every = neigh_every;
-  neighbor->delay = neigh_delay;
-  neighbor->dist_check = neigh_dist_check;
-
-  // delete fix at end of run, so its atom arrays won't persist
-
-  modify->delete_fix("MINIMIZE");
-  atomKK->sync(Host,ALL_MASK);
-  domain->box_too_small_check(); /// need KK version
-  atomKK->modified(Host,ALL_MASK);
-}
-
 /* ----------------------------------------------------------------------
    evaluate potential energy and forces
    may migrate atoms due to reneighboring
diff --git a/src/KOKKOS/min_kokkos.h b/src/KOKKOS/min_kokkos.h
index 04e00fa75e..49cd1d1849 100644
--- a/src/KOKKOS/min_kokkos.h
+++ b/src/KOKKOS/min_kokkos.h
@@ -27,7 +27,6 @@ class MinKokkos : public Min {
   void setup(int flag=1);
   void setup_minimal(int);
   void run(int);
-  void cleanup();
   double fnorm_sqr();
   double fnorm_inf();
 
diff --git a/src/min.h b/src/min.h
index 9578ba0de3..835e6b3ed5 100644
--- a/src/min.h
+++ b/src/min.h
@@ -34,7 +34,7 @@ class Min : protected Pointers {
   virtual void setup(int flag=1);
   virtual void setup_minimal(int);
   virtual void run(int);
-  virtual void cleanup();
+  void cleanup();
   int request(class Pair *, int, double);
   virtual bigint memory_usage() {return 0;}
   void modify_params(int, char **);

From 43a004daacd80666c7d33bb37f4d21bb08b60bcc Mon Sep 17 00:00:00 2001
From: chris <cjknight@local>
Date: Wed, 28 Aug 2019 17:00:59 -0500
Subject: [PATCH 719/760] Cleaning Theta Makefile

---
 src/MAKE/MACHINES/Makefile.theta | 38 ++++++++++++--------------------
 1 file changed, 14 insertions(+), 24 deletions(-)

diff --git a/src/MAKE/MACHINES/Makefile.theta b/src/MAKE/MACHINES/Makefile.theta
index cad5a03b42..a13ecc4552 100644
--- a/src/MAKE/MACHINES/Makefile.theta
+++ b/src/MAKE/MACHINES/Makefile.theta
@@ -1,7 +1,5 @@
 # knl = Flags for Knights Landing Xeon Phi Processor,Intel Compiler/MPI,MKL FFT
-# module load perftools-base perftools
 # make theta -j 8
-# pat_build -g mpi -u ./lmp_theta
 
 SHELL = /bin/sh
 
@@ -10,24 +8,16 @@ SHELL = /bin/sh
 # specify flags and libraries needed for your compiler
 
 CC =        CC -mkl
-#OPTFLAGS =       -O0
-OPTFLAGS =      -xMIC-AVX512 -O3 -fp-model fast=2 -no-prec-div -qoverride-limits
+OPTFLAGS =  -xMIC-AVX512 -O3 -fp-model fast=2 -no-prec-div -qoverride-limits
 CCFLAGS =   -g -qopenmp -DLAMMPS_MEMALIGN=64 -qno-offload \
                 -fno-alias -ansi-alias -restrict $(OPTFLAGS)
-#CCFLAGS +=      -DLMP_INTEL_NO_TBB
-#CCFLAGS +=      -DLAMMPS_BIGBIG
-#CCFLAGS +=      -D_USE_PAPI
-#CCFLAGS +=      -D_USE_CRAYPAT_API
+CCFLAGS +=  -std=c++11
 SHFLAGS =   -fPIC
 DEPFLAGS =  -M
 
 LINK =      $(CC)
-LINKFLAGS = -g -qopenmp $(OPTFLAGS)
-LINKFLAGS += -dynamic
-LIB =
-#LIB +=           -L${TBBROOT}/lib/intel64/gcc4.7 -ltbbmalloc
-LIB +=           -ltbbmalloc
-#LIB +=          /soft/debuggers/forge-7.0-2017-02-16/lib/64/libdmallocthcxx.a -zmuldefs
+LINKFLAGS = -g -qopenmp $(OPTFLAGS) -dynamic
+LIB =       -ltbbmalloc
 SIZE =      size
 
 ARCHIVE =   ar
@@ -99,35 +89,35 @@ vpath %.h ..
 # Link target
 
 $(EXE): $(OBJ)
-    $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
-    $(SIZE) $(EXE)
+	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+	$(SIZE) $(EXE)
 
 # Library targets
 
 lib:    $(OBJ)
-    $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
 shlib:  $(OBJ)
-    $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
-        $(OBJ) $(EXTRA_LIB) $(LIB)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+	$(OBJ) $(EXTRA_LIB) $(LIB)
 
 # Compilation rules
 
 %.o:%.cpp
-    $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
-    $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
 
 %.o:%.cu
-    $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 # Individual dependencies
 
 depend : fastdep.exe $(SRC)
-    @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
+	@./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
 
 fastdep.exe: ../DEPEND/fastdep.c
-    icc -O -o $@ $<
+	icc -O -o $@ $<
 
 sinclude .depend

From 5ed720e79c91abb4289b9be54f5aa66848632425 Mon Sep 17 00:00:00 2001
From: Si Hammond <simon.hammond@gmail.com>
Date: Thu, 29 Aug 2019 08:54:37 -0600
Subject: [PATCH 720/760] Add support for Astra/Arm system to LAMMPS build
 files. Testing on Astra at Sandia using ATSE environment.

---
 src/MAKE/MACHINES/Makefile.astra_arm | 119 +++++++++++++++++++++++++++
 src/MAKE/MACHINES/Makefile.astra_gcc | 119 +++++++++++++++++++++++++++
 2 files changed, 238 insertions(+)
 create mode 100644 src/MAKE/MACHINES/Makefile.astra_arm
 create mode 100644 src/MAKE/MACHINES/Makefile.astra_gcc

diff --git a/src/MAKE/MACHINES/Makefile.astra_arm b/src/MAKE/MACHINES/Makefile.astra_arm
new file mode 100644
index 0000000000..3734208936
--- /dev/null
+++ b/src/MAKE/MACHINES/Makefile.astra_arm
@@ -0,0 +1,119 @@
+# astra_arm - ThunderX2 ARM/OpenMPI Based, use Arm-PL for FFTW
+
+# need to load the following modules:
+# 1) arm-based developer pack
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CC =            mpicxx
+CCFLAGS =       -O3 -funroll-loops -fopenmp -mcpu=thunderx2t99 -mtune=thunderx2t99
+DEPFLAGS =      -M
+LINK =          mpicxx
+LINKFLAGS =     -O3 -fopenmp -mcpu=thunderx2t99 -mtune=thunderx2t99
+LIB =           -lstdc++
+ARCHIVE =       ar
+ARFLAGS =       -rcsv
+SIZE =          size
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings, all OPTIONAL
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings
+# see possible settings in Section 2.2 (step 4) of manual
+
+LMP_INC =       -DLAMMPS_GZIP
+
+# MPI library
+# see discussion in Section 2.2 (step 5) of manual
+# MPI wrapper compiler/linker can provide this info
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC =       
+MPI_PATH = 
+MPI_LIB =
+
+# FFT library
+# see discussion in Section 2.2 (step 6) of manaul
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC =    -DFFT_FFTW2 -armpl
+FFT_PATH =   
+FFT_LIB =     
+
+# JPEG and/or PNG library
+# see discussion in Section 2.2 (step 7) of manual
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =       
+JPG_PATH = 
+JPG_LIB =
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# do not edit this section
+
+include	Makefile.package.settings
+include	Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
+EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE):	$(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+	$(SIZE) $(EXE)
+
+# Library targets
+
+lib:	$(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+shlib:	$(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
+# Compilation rules
+
+%.o:%.cpp $(EXTRA_CPP_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp $(EXTRA_CPP_DEPENDS)
+	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+%.o:%.cu $(EXTRA_CPP_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+# Individual dependencies
+
+depend : fastdep.exe $(SRC)
+	@./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
+
+fastdep.exe: ../DEPEND/fastdep.c
+	cc -O -o $@ $<
+
+sinclude .depend
diff --git a/src/MAKE/MACHINES/Makefile.astra_gcc b/src/MAKE/MACHINES/Makefile.astra_gcc
new file mode 100644
index 0000000000..3ee43800fc
--- /dev/null
+++ b/src/MAKE/MACHINES/Makefile.astra_gcc
@@ -0,0 +1,119 @@
+# astra-gcc - ThunderX2 GCC/OpenMPI Based, FFTW
+
+# need to load the following modules:
+# 1) arm-based developer pack
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CC =            mpicxx
+CCFLAGS =       -O3 -funroll-loops -fopenmp -mcpu=thunderx2t99 -mtune=thunderx2t99
+DEPFLAGS =      -M
+LINK =          mpicxx
+LINKFLAGS =     -O3 -fopenmp -mcpu=thunderx2t99 -mtune=thunderx2t99
+LIB =           -lstdc++
+ARCHIVE =       ar
+ARFLAGS =       -rcsv
+SIZE =          size
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings, all OPTIONAL
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings
+# see possible settings in Section 2.2 (step 4) of manual
+
+LMP_INC =       -DLAMMPS_GZIP
+
+# MPI library
+# see discussion in Section 2.2 (step 5) of manual
+# MPI wrapper compiler/linker can provide this info
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC =       
+MPI_PATH = 
+MPI_LIB =
+
+# FFT library
+# see discussion in Section 2.2 (step 6) of manaul
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC =    -DFFT_FFTW2 -I${FFTW_INC}
+FFT_PATH =   -I${FFTW_INC}
+FFT_LIB =    -L${FFTW_LIB} -lfftw3
+
+# JPEG and/or PNG library
+# see discussion in Section 2.2 (step 7) of manual
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =       
+JPG_PATH = 
+JPG_LIB =
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# do not edit this section
+
+include	Makefile.package.settings
+include	Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
+EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE):	$(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+	$(SIZE) $(EXE)
+
+# Library targets
+
+lib:	$(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+shlib:	$(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
+# Compilation rules
+
+%.o:%.cpp $(EXTRA_CPP_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp $(EXTRA_CPP_DEPENDS)
+	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+%.o:%.cu $(EXTRA_CPP_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+# Individual dependencies
+
+depend : fastdep.exe $(SRC)
+	@./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
+
+fastdep.exe: ../DEPEND/fastdep.c
+	cc -O -o $@ $<
+
+sinclude .depend

From 039665c63547abf7fcba7a53d0d4574c2b0563fc Mon Sep 17 00:00:00 2001
From: Michael Brown <michael.w.brown@intel.com>
Date: Wed, 4 Sep 2019 07:53:33 -0700
Subject: [PATCH 721/760] USER-INTEL: Adding explicit include path for MKL and
 updating benchmark	script.

---
 src/MAKE/OPTIONS/Makefile.intel_cpu          | 3 ++-
 src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi | 3 ++-
 src/MAKE/OPTIONS/Makefile.intel_cpu_mpich    | 3 ++-
 src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi  | 3 ++-
 src/MAKE/OPTIONS/Makefile.knl                | 3 ++-
 src/USER-INTEL/TEST/run_benchmarks.sh        | 7 +++----
 6 files changed, 13 insertions(+), 9 deletions(-)

diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu b/src/MAKE/OPTIONS/Makefile.intel_cpu
index 831b16d854..f8e5eb3797 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu
@@ -10,7 +10,8 @@ CC =		mpiicpc
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
 CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
-                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
+                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \
+                -I$(MKLROOT)/include
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
index 926518f354..2c363cb2bf 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
@@ -10,7 +10,8 @@ CC =		mpiicpc
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
 CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
-                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
+                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \
+                -I$(MKLROOT)/include
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
index 61934b69b4..a0730f3402 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
@@ -10,7 +10,8 @@ CC =		mpicxx -cxx=icc
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
 CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
-                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
+                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \
+                -I$(MKLROOT)/include
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
index ee26443f7d..2e73bb2890 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
@@ -11,7 +11,8 @@ CC =		mpicxx
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
 CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
-                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
+                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \
+                -I$(MKLROOT)/include
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
diff --git a/src/MAKE/OPTIONS/Makefile.knl b/src/MAKE/OPTIONS/Makefile.knl
index 8e266a4fce..cf7a3f8103 100644
--- a/src/MAKE/OPTIONS/Makefile.knl
+++ b/src/MAKE/OPTIONS/Makefile.knl
@@ -9,7 +9,8 @@ SHELL = /bin/sh
 CC =		mpiicpc
 OPTFLAGS =      -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
 CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
-                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
+                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \
+                -I$(MKLROOT)/include
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
diff --git a/src/USER-INTEL/TEST/run_benchmarks.sh b/src/USER-INTEL/TEST/run_benchmarks.sh
index 10bd79e0d1..e26c633b68 100755
--- a/src/USER-INTEL/TEST/run_benchmarks.sh
+++ b/src/USER-INTEL/TEST/run_benchmarks.sh
@@ -40,7 +40,7 @@ export LMP_THREAD_LIST="2"     # -- For 2 threads per core w/ HT enabled
 # End settings for your system
 #########################################################################
 
-export WORKLOADS="lj rhodo rhodo_lrt lc sw water eam"
+export WORKLOADS="lj rhodo lc sw water eam airebo dpd tersoff"
 export LMP_ARGS="-pk intel 0 -sf intel -screen none -v d 1"
 export RLMP_ARGS="-pk intel 0 lrt yes -sf intel -screen none -v d 1"
 
@@ -51,7 +51,7 @@ export LOG_DIR=$LOG_DIR_HOST"_"$LOG_DIR_HEADER"_"$DATE_STRING
 mkdir $LOG_DIR
 
 export I_MPI_PIN_DOMAIN=core
-export I_MPI_FABRICS=shm
+#export I_MPI_FABRICS=shm
 export KMP_BLOCKTIME=0
 
 echo -n "Creating restart file...."
@@ -59,13 +59,12 @@ $MPI -np $LMP_CORES $LMP_BIN -in in.lc_generate_restart -log none $LMP_ARGS
 echo "Done."
 for threads in $LMP_THREAD_LIST
 do
-  export OMP_NUM_THREADS=$threads
   for workload in $WORKLOADS
   do
     export LOGFILE=$LOG_DIR/$workload.$LMP_CORES"c"$threads"t".log
     echo "Running $LOGFILE"
     cmd="$MPI -np $LMP_CORES $LMP_BIN -in in.intel.$workload -log $LOGFILE $LMP_ARGS";
-    rthreads=$threads
+    export OMP_NUM_THREADS=$threads
     unset KMP_AFFINITY
     $cmd
 

From 364ccf6361fe4b137434c9058567aebf27d672bc Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Wed, 4 Sep 2019 16:26:03 -0400
Subject: [PATCH 722/760] Fix typo

---
 cmake/Modules/Packages/KIM.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
index 40811c610d..9305ccd6da 100644
--- a/cmake/Modules/Packages/KIM.cmake
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -18,7 +18,7 @@ if(PKG_KIM)
     endif()
   else()
     if ("${DOWNLOAD_KIM}" STREQUAL "")
-      message(WARNING "KIM-API package not found.  Default behaivor set to download and build our own")
+      message(WARNING "KIM-API package not found.  Default behavior set to download and build our own")
     endif()
     set(DOWNLOAD_KIM_DEFAULT ON)
   endif()

From fc50ae5951e1368eb5b1edc5c6c7047c22e53453 Mon Sep 17 00:00:00 2001
From: chris <cjknight@local>
Date: Wed, 4 Sep 2019 16:11:19 -0500
Subject: [PATCH 723/760] clean up description

---
 src/MAKE/MACHINES/Makefile.theta | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/MAKE/MACHINES/Makefile.theta b/src/MAKE/MACHINES/Makefile.theta
index a13ecc4552..663f212020 100644
--- a/src/MAKE/MACHINES/Makefile.theta
+++ b/src/MAKE/MACHINES/Makefile.theta
@@ -1,4 +1,4 @@
-# knl = Flags for Knights Landing Xeon Phi Processor,Intel Compiler/MPI,MKL FFT
+# theta = Flags for Knights Landing Xeon Phi Processor, Intel Compiler, Cray MPI, MKL FFT
 # make theta -j 8
 
 SHELL = /bin/sh

From 21699b89e0ac20f1c6380c99b59456ad4a3e0f70 Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Wed, 4 Sep 2019 15:26:10 -0700
Subject: [PATCH 724/760] python tool to reorder replica traj

---
 doc/src/Tools.txt                  |   18 +-
 tools/replica/README.md            |   86 +
 tools/replica/example/data.peptide | 6531 ++++++++++++++++++++++++++++
 tools/replica/example/in.peptide   |   50 +
 tools/replica/example/parse_ene.py |   30 +
 tools/replica/example/run.sh       |   10 +
 tools/replica/example/temps.txt    |    1 +
 tools/replica/reorder_remd_traj.py |  571 +++
 8 files changed, 7296 insertions(+), 1 deletion(-)
 create mode 100644 tools/replica/README.md
 create mode 100644 tools/replica/example/data.peptide
 create mode 100644 tools/replica/example/in.peptide
 create mode 100644 tools/replica/example/parse_ene.py
 create mode 100755 tools/replica/example/run.sh
 create mode 100644 tools/replica/example/temps.txt
 create mode 100644 tools/replica/reorder_remd_traj.py

diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index eb7b6d81b8..fcbafdaf7e 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -78,7 +78,8 @@ Post-processing tools :h3
 "reax"_#reax_tool,
 "smd"_#smd,
 "spin"_#spin,
-"xmgrace"_#xmgrace :tb(c=6,ea=c,a=l)
+"xmgrace"_#xmgrace,
+"replica"_#replica :tb(c=6,ea=c,a=l)
 
 Miscellaneous tools :h3
 
@@ -549,3 +550,18 @@ simulation.
 See the README file for details.
 
 These files were provided by Vikas Varshney (vv0210 at gmail.com)
+
+:line
+
+replica tool :h4,link(replica)
+
+The tools/replica directory contains the reorder_remd_traj python script which
+can be used to reorder the replica trajectories (resulting from the use of the 
+temper command) according to temperature. This will produce discontinuous
+trajectories with all frames at the same temperature in each trajectory.
+Additional options can be used to calculate the canonical configurational
+log-weight for each frame at each temperature using the pymbar package. See
+the README.md file for further details. Try out the peptide example provided.
+
+This tool was written by Tanmoy Sanyal, 
+while at the Shell lab at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) 
diff --git a/tools/replica/README.md b/tools/replica/README.md
new file mode 100644
index 0000000000..9205d962b2
--- /dev/null
+++ b/tools/replica/README.md
@@ -0,0 +1,86 @@
+## reorder_remd_traj
+
+LAMMPS Replica Exchange Molecular Dynamics (REMD) trajectories (implemented using the temper command) are arranged by replica, i.e., each trajectory is a continuous replica that records all the ups and downs in temperature. However, often the requirement is  that trajectories be continuous in temperature. This requires the LAMMPS REMD trajectories to be re-ordered, which LAMMPS does not do automatically. (see the discussion [here](https://lammps.sandia.gov/threads/msg60440.html)). The reorderLAMMPSREMD tool does exactly this in parallel (using MPI)
+
+(Protein folding trajectories in [Sanyal, Mittal and Shell, JPC, 2019, 151(4), 044111](https://aip.scitation.org/doi/abs/10.1063/1.5108761) were ordered in temperature space using this tool)
+
+#### Author
+
+Tanmoy Sanyal, Shell lab, UC Santa Barbara
+
+(currently at UC San Francisco)
+
+email: tanmoy dot 7989 at gmail.com
+
+#### Features
+
+- reorder LAMMPS REMD trajectories by temperature keeping only desired frames.
+  Note: this only handles LAMMPS format trajectories (i.e., lammpstrj format)
+  Trajectories can be gzipped or bz2-compressed. The trajectories are assumed to
+  be named as \<prefix>\.%d.lammpstrj[.gz or .bz2]
+
+- (optionally) calculate configurational weights for each frame at each
+  temperature if potential energies are supplied (only implemented for the canonical (NVT) ensemble)
+
+#### Dependencies
+
+[`mpi4py`](https://mpi4py.readthedocs.io/en/stable/)  
+[`pymbar`](https://pymbar.readthedocs.io/en/master/) (for getting configurational weights)  
+[`tqdm`](https://github.com/tqdm/tqdm) (for printing pretty progress bars)  
+[`StringIO`](https://docs.python.org/2/library/stringio.html) (or [`io`](https://docs.python.org/3/library/io.html) if in Python 3.x)
+
+#### Example
+
+###### REMD Simulation specs 
+Suppose you ran a REMD simulation for the peptide example using the CHARMM forcefield (see lammps/examples/peptide) in Lammps with the following settings:
+
+- number of replicas = 16
+- temperatures used (in K): 200 209 219 230 241 252 264 276 289 303 317 332 348 365 382 400 (i.e., exponentially distributed in the range 270-400 K)
+- timestep = 2 fs
+- total number of timesteps simulated using temper = 2000 (i.e. 4 ps)
+- swap frequency = temperatures swapped after every this many steps = `ns` = 10 (i.e. 20 fs)
+- write frequency = trajectory frame written to disk after this many steps (using the dump command) = `nw` = 20 (i.e. 40 fs)
+
+###### LAMMPS output
+So, when the dust settles,
+
+- You'll have 16 replica trajectories. For this tool to work, each replica traj must be named: `<prefix>.<n>.lammpstrj[.gz or .bz2]`, where,
+  - `prefix` = some common prefix for all your trajectories and (say it is called "peptide")` 
+  - `n` = replica number (0-15 in this case). Note: trajectories **must be in default LAMMPS format **(so stuff like dcd won't work)
+
+- You will also have a master LAMMPS log file (`logfn`) that contains the swap history of all the replicas
+  (for more details see [here](https://lammps.sandia.gov/doc/temper.html). Assume that this is called `log.peptide`
+
+- Further you must have a txt file that numpy can read which stores all the temperature values (say this is called `temps.txt`)
+
+######  Your desired output
+- The total number of timesteps you want consider as production (i.e. after equilbration)  = 1000 (i.e. last 2 ps)
+
+- Reordered trajectories at temperatures 200 K, 276 K, 400 K
+
+- Configurational log-weight calculation (using [`pymbar`](https://github.com/choderalab/pymbar)). Here, this is limited to the canonical (NVT) ensemble **and without biasing restraints** in your simulation. To do this you'd need to have a file (say called `ene.dat`) that stores a 2D  (K X N) array of total potential energies, where,
+
+  - K = total number of replicas = 16, and N = total number of frames in each replica trajectory (= 1000 / 20 = 50 in this case) 
+
+  - `ene[k,n]` = energy from n-th frame of k-th replica.
+
+###### Using the tool (description of the workflow)
+Assume you have 16 processors at your disposal. When you run the following:
+
+```bash
+mpirun -np 16 python reorder_remd_traj.py peptide -logfn log.peptide -tfn temps.txt -ns 10 -nw 20 -np 1000 -ot 200 276 400 -logw -e ene.peptide -od ./output
+```
+
+1. First the temperature swap history file (`log.peptide` in this case) is read. This is done on one processor since it is usually fast.
+2. Then the (compressed or otherwise) LAMMPS replica trajectories are read in parallel. So if you have less processors than replicas at this stage, it'll be slower.
+3. Then using the frame ordering generated in (1), trajectory frames read in (2) are re-ordered and written to disk in parallel. Each processor writes one trajectory. So, If you request reordered trajectories for less temperatures (3 in this case) than the total number of temperatures (16), then 16-3 = 13 processors will be retired.
+4. If you have further requested configurational log-weight calculation, then they will be done on a single processor since pymbar is pretty fast.
+5. Finally you will have 3 LAMMPS trajectories of the form ``peptide.<temp>.lammpstrj.gz`` each with 1000 / 20 = 50 frames,  where `<temp>` = 200, 276, 400. If you request reordering at a temperature like say 280 K which is not present in the supplied temp schedule (as written in `temps.txt`), the closest temperature (276 K) will be chosen.
+
+For more details, use the help menu generated by the tool by using:
+python reorder_remd_traj.py -h
+
+###### Caveats
+- This tool crawls through the replica trajectories and creates index files that are hidden. These are called .byteind_`<replicanum>'.gz files. You may delete these if you want, but subsequent replica reads will be slow in that case.
+
+- When writing trajectories to disk, the trajectories are first written to a buffer in memory, and then finally dumped all-at-once to the disk. While this makes the tool very fast, it can cause out-of-memory errors for very large trajectories. A useful feature might be to write to the buffer in batches and emptying to disk when some (predefined) max-buffer-size is exceeded.
diff --git a/tools/replica/example/data.peptide b/tools/replica/example/data.peptide
new file mode 100644
index 0000000000..f9dfb6e485
--- /dev/null
+++ b/tools/replica/example/data.peptide
@@ -0,0 +1,6531 @@
+LAMMPS Description
+ 
+        2004  atoms
+        1365  bonds
+         786  angles
+         207  dihedrals
+          12  impropers
+ 
+          14  atom types
+          18  bond types
+          31  angle types
+          21  dihedral types
+           2  improper types
+ 
+ 36.840194 64.211560 xlo xhi
+ 41.013691 68.385058 ylo yhi
+ 29.768095 57.139462 zlo zhi
+ 
+Masses
+ 
+  1 12.0110
+  2 12.0110
+  3 15.9990
+  4  1.0080
+  5 14.0070
+  6 12.0110
+  7 12.0110
+  8 12.0110
+  9 15.9990
+ 10  1.0080
+ 11  1.0080
+ 12 32.0660
+ 13 16.0000
+ 14  1.0100
+ 
+Pair Coeffs
+ 
+  1    0.110000    3.563595    0.110000    3.563595
+  2    0.080000    3.670503    0.010000    3.385415
+  3    0.120000    3.029056    0.120000    2.494516
+  4    0.022000    2.351973    0.022000    2.351973
+  5    0.200000    3.296325    0.200000    2.761786
+  6    0.020000    4.053589    0.010000    3.385415
+  7    0.055000    3.875410    0.010000    3.385415
+  8    0.070000    3.550053    0.070000    3.550053
+  9    0.152100    3.153782    0.152100    3.153782
+ 10    0.046000    0.400014    0.046000    0.400014
+ 11    0.030000    2.420037    0.030000    2.420037
+ 12    0.450000    3.563595    0.450000    3.563595
+ 13    0.152100    3.150570    0.152100    3.150570
+ 14    0.046000    0.400014    0.046000    0.400014
+ 
+Bond Coeffs
+ 
+  1  249.999999    1.490000
+  2  620.000001    1.230000
+  3  370.000000    1.345000
+  4  322.000001    1.111000
+  5  319.999999    1.430000
+  6  440.000000    0.997000
+  7  222.500001    1.538000
+  8  330.000001    1.080000
+  9  230.000000    1.490000
+ 10  309.000001    1.111000
+ 11  305.000000    1.375000
+ 12  340.000001    1.080000
+ 13  334.300000    1.411000
+ 14  545.000001    0.960000
+ 15  222.500001    1.530000
+ 16  198.000000    1.818000
+ 17  239.999999    1.816000
+ 18  450.000000    0.957200
+ 
+Angle Coeffs
+ 
+  1   33.000000  109.500000   30.000000    2.163000
+  2   50.000000  120.000000    0.000000    0.000000
+  3   34.000000  123.000000    0.000000    0.000000
+  4   80.000000  121.000000    0.000000    0.000000
+  5   80.000000  116.500000    0.000000    0.000000
+  6   80.000000  122.500000    0.000000    0.000000
+  7   35.500000  108.400000    5.400000    1.802000
+  8   50.000000  107.000000    0.000000    0.000000
+  9   70.000000  113.500000    0.000000    0.000000
+ 10   48.000000  108.000000    0.000000    0.000000
+ 11   35.000000  117.000000    0.000000    0.000000
+ 12   51.800000  107.500000    0.000000    0.000000
+ 13   33.430000  110.100000   22.530000    2.179000
+ 14   52.000000  108.000000    0.000000    0.000000
+ 15   50.000000  109.500000    0.000000    0.000000
+ 16   35.000000  111.000000    0.000000    0.000000
+ 17   45.800000  122.300000    0.000000    0.000000
+ 18   49.300000  107.500000    0.000000    0.000000
+ 19   40.000000  120.000000   35.000000    2.416200
+ 20   30.000000  120.000000   22.000000    2.152500
+ 21   45.200000  120.000000    0.000000    0.000000
+ 22   65.000000  108.000000    0.000000    0.000000
+ 23   35.500000  109.000000    5.400000    1.802000
+ 24   36.000000  115.000000    0.000000    0.000000
+ 25   58.350000  113.500000   11.160000    2.561000
+ 26   58.000000  114.500000    0.000000    0.000000
+ 27   26.500000  110.100000   22.530000    2.179000
+ 28   34.000000   95.000000    0.000000    0.000000
+ 29   46.100000  111.300000    0.000000    0.000000
+ 30   51.500000  109.500000    0.000000    0.000000
+ 31   55.000000  104.520000    0.000000    0.000000
+ 
+Dihedral Coeffs
+ 
+  1    0.200000   1 180    1.000000
+  2    1.800000   1   0    1.000000
+  3    0.000000   1   0    1.000000
+  4    1.600000   1   0    0.500000
+  5    2.500000   2 180    0.500000
+  6    2.500000   2 180    1.000000
+  7    0.600000   1   0    1.000000
+  8    0.200000   3   0    1.000000
+  9    0.230000   2 180    1.000000
+ 10    0.040000   3   0    1.000000
+ 11    1.400000   1   0    1.000000
+ 12    3.100000   2 180    1.000000
+ 13    4.200000   2 180    1.000000
+ 14    3.100000   2 180    0.500000
+ 15    0.990000   2 180    1.000000
+ 16    2.400000   2 180    1.000000
+ 17    0.195000   3   0    1.000000
+ 18    0.240000   1 180    0.500000
+ 19    0.370000   3   0    0.500000
+ 20    0.280000   3   0    1.000000
+ 21    0.010000   3   0    1.000000
+ 
+Improper Coeffs
+ 
+  1  120.000000    0.000000
+  2   20.000000    0.000000
+ 
+Atoms
+ 
+      1      1   1   0.510  43.99993  58.52678  36.78550   0   0   0
+      2      1   2  -0.270  45.10395  58.23499  35.86693   0   0   0
+      3      1   3  -0.510  43.81519  59.54928  37.43995   0   0   0
+      4      1   4   0.090  45.71714  57.34797  36.13434   0   0   0
+      5      1   4   0.090  45.72261  59.13657  35.67007   0   0   0
+      6      1   4   0.090  44.66624  58.09539  34.85538   0   0   0
+      7      1   5  -0.470  43.28193  57.47427  36.91953   0   0   0
+      8      1   6   0.070  42.07157  57.45486  37.62418   0   0   0
+      9      1   1   0.510  42.19985  57.57789  39.12163   0   0   0
+     10      1   3  -0.510  41.88641  58.62251  39.70398   0   0   0
+     11      1   7  -0.180  41.25052  56.15304  37.41811   0   0   0
+     12      1   8   0.000  40.88511  55.94638  35.97460   0   0   0
+     13      1   8  -0.115  41.48305  54.96372  35.11223   0   0   0
+     14      1   8  -0.115  39.74003  56.60996  35.46443   0   0   0
+     15      1   8  -0.115  41.02111  54.75715  33.80764   0   0   0
+     16      1   8  -0.115  39.26180  56.39194  34.12024   0   0   0
+     17      1   8   0.110  39.92330  55.46092  33.27135   0   0   0
+     18      1   9  -0.540  39.48164  55.22919  31.91865   0   0   0
+     19      1  10   0.310  43.60633  56.61693  36.52744   0   0   0
+     20      1   4   0.090  41.49619  58.31145  37.30543   0   0   0
+     21      1   4   0.090  41.88498  55.29476  37.72657   0   0   0
+     22      1   4   0.090  40.30899  56.19690  38.00627   0   0   0
+     23      1  11   0.115  42.31528  54.36176  35.44606   0   0   0
+     24      1  11   0.115  39.26330  57.31216  36.13230   0   0   0
+     25      1  11   0.115  41.62695  54.10606  33.19490   0   0   0
+     26      1  11   0.115  38.42147  56.98236  33.78612   0   0   0
+     27      1  10   0.430  38.78233  55.86217  31.74004   0   0   0
+     28      1   5  -0.470  42.79933  56.56370  39.79000   0   0   0
+     29      1   7  -0.020  42.96709  56.75379  41.28116   0   0   0
+     30      1   1   0.510  43.83019  55.68988  41.92255   0   0   0
+     31      1   3  -0.510  44.98521  55.93104  42.21713   0   0   0
+     32      1  10   0.310  43.13466  55.75696  39.30966   0   0   0
+     33      1   4   0.090  42.04692  56.86721  41.83507   0   0   0
+     34      1   4   0.090  43.52938  57.66324  41.43329   0   0   0
+     35      1   5  -0.470  43.26792  54.43342  42.07043   0   0   0
+     36      1   7  -0.020  43.92411  53.28930  42.63327   0   0   0
+     37      1   1   0.510  43.51012  53.02289  44.10510   0   0   0
+     38      1   3  -0.510  42.35086  53.07863  44.50806   0   0   0
+     39      1  10   0.310  42.28859  54.34993  41.90323   0   0   0
+     40      1   4   0.090  44.98464  53.47473  42.54797   0   0   0
+     41      1   4   0.090  43.49715  52.54787  41.97419   0   0   0
+     42      1   5  -0.470  44.51925  52.64535  44.88133   0   0   0
+     43      1   6   0.070  44.47588  52.35054  46.24397   0   0   0
+     44      1   1   0.510  45.40218  53.34579  46.94730   0   0   0
+     45      1   3  -0.510  45.23520  54.55893  46.92038   0   0   0
+     46      1   7  -0.180  44.77960  50.82831  46.50232   0   0   0
+     47      1   8   0.000  43.72184  49.84551  45.98093   0   0   0
+     48      1   8  -0.115  44.14810  49.00477  44.97195   0   0   0
+     49      1   8  -0.115  42.43499  49.66652  46.53541   0   0   0
+     50      1   8  -0.115  43.26154  48.00434  44.46769   0   0   0
+     51      1   8  -0.115  41.54732  48.79670  45.95416   0   0   0
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+   2004    641  14   0.417  56.55074  49.75049  48.61854   1   1   1
+ 
+Velocities
+ 
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+   1909   -0.002571   -0.007065    0.006215
+   1910   -0.004848   -0.014622    0.001577
+   1911   -0.004351   -0.002361    0.020679
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+   1928   -0.015584   -0.009431   -0.007285
+   1929   -0.000101    0.008080   -0.015191
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+   1932    0.001709   -0.003220   -0.011865
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+   1936   -0.005815   -0.002965    0.000187
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+   1938   -0.010921   -0.007575   -0.002217
+   1939   -0.004740    0.002745    0.006330
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+   1941   -0.012191    0.004818    0.006605
+   1942   -0.003197   -0.004418   -0.003375
+   1943    0.003590   -0.017196    0.008070
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+   1968   -0.008229    0.002751    0.010337
+   1969   -0.002111   -0.006139    0.006236
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+   1971   -0.008026   -0.018580    0.028847
+   1972   -0.001966   -0.005103    0.002533
+   1973    0.025504   -0.012928    0.014439
+   1974    0.015919    0.008653   -0.013047
+   1975   -0.002145   -0.003853   -0.002353
+   1976    0.020573    0.023626    0.033600
+   1977    0.002418   -0.000127    0.000258
+   1978   -0.000168   -0.002747    0.002505
+   1979    0.011847    0.007945    0.003222
+   1980    0.002222   -0.001343    0.005437
+   1981   -0.004734    0.003071   -0.000955
+   1982    0.003752   -0.001882   -0.005052
+   1983   -0.008195    0.007844    0.004577
+   1984    0.007575    0.002209   -0.000466
+   1985   -0.005510    0.009650   -0.004399
+   1986    0.018263    0.019292   -0.008157
+   1987   -0.005098   -0.001581   -0.000328
+   1988   -0.004522   -0.021884   -0.005509
+   1989   -0.001598   -0.001668    0.002704
+   1990   -0.000494    0.002205    0.012458
+   1991    0.003153    0.001522    0.015672
+   1992   -0.000092   -0.002603    0.010098
+   1993    0.001919   -0.007389    0.001539
+   1994   -0.002690   -0.003376   -0.009963
+   1995   -0.005006    0.002932   -0.001670
+   1996   -0.003089   -0.005736    0.003689
+   1997    0.010713   -0.027613   -0.023000
+   1998   -0.006878    0.009457    0.006998
+   1999   -0.001817    0.000266   -0.004238
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+   2001   -0.008937   -0.003277    0.004337
+   2002   -0.000987   -0.001334   -0.004265
+   2003   -0.022280   -0.011677   -0.018343
+   2004   -0.010076   -0.005729   -0.026032
+ 
+Bonds
+ 
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+ 
+Dihedrals
+ 
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+   106   3     53     42     43     54
+   107   2     37     42     43     46
+   108  10     44     43     46     47
+   109   3     44     43     42     53
+   110   8     42     43     46     56
+   111   8     42     43     46     55
+   112   8     42     43     46     47
+   113   3     46     43     42     53
+   114   8     44     43     46     55
+   115   8     54     43     46     56
+   116   7     42     43     44     62
+   117   3     42     43     44     45
+   118   3     46     43     44     62
+   119   3     54     43     44     62
+   120   8     54     43     46     55
+   121   8     44     43     46     56
+   122   5     43     44     62     63
+   123   6     45     44     62     70
+   124   6     43     44     62     70
+   125   4     43     44     62     63
+   126  11     45     44     43     46
+   127   3     45     44     43     54
+   128   6     45     44     62     63
+   129   9     43     46     47     48
+   130   8     47     46     43     54
+   131   9     43     46     47     49
+   132   3     49     47     46     55
+   133  13     46     47     48     57
+   134  14     49     47     48     50
+   135   3     49     47     46     56
+   136  12     46     47     48     50
+   137  12     46     47     49     51
+   138  14     48     47     49     51
+   139  13     46     47     49     58
+   140   3     48     47     46     55
+   141   3     48     47     46     56
+   142  13     48     47     49     58
+   143  13     49     47     48     57
+   144  14     47     48     50     52
+   145  16     57     48     50     59
+   146  13     47     48     50     59
+   147  16     58     49     51     60
+   148  13     47     49     51     60
+   149  14     47     49     51     52
+   150  13     48     50     52     61
+   151  14     48     50     52     51
+   152  16     59     50     52     61
+   153  13     52     50     48     57
+   154  14     49     51     52     50
+   155  13     49     51     52     61
+   156  13     52     51     49     58
+   157  16     60     51     52     61
+   158  13     51     52     50     59
+   159  13     50     52     51     60
+   160   3     70     62     63     71
+   161   2     44     62     63     66
+   162   1     44     62     63     64
+   163   3     44     62     63     71
+   164   8     62     63     66     72
+   165   8     62     63     66     67
+   166   3     71     63     64     79
+   167   3     62     63     64     65
+   168   3     64     63     62     70
+   169   8     62     63     66     73
+   170   7     62     63     64     79
+   171   8     64     63     66     67
+   172   3     66     63     64     79
+   173   8     64     63     66     72
+   174   3     66     63     62     70
+   175   8     71     63     66     73
+   176   8     64     63     66     73
+   177   8     71     63     66     72
+   178   6     63     64     79     81
+   179   6     65     64     79     80
+   180   3     65     64     63     71
+   181   4     63     64     79     80
+   182   6     65     64     79     81
+   183   5     63     64     79     80
+   184  11     65     64     63     66
+   185   8     67     66     63     71
+   186  17     63     66     67     74
+   187  17     72     66     67     75
+   188  17     63     66     67     75
+   189  17     63     66     67     68
+   190  17     73     66     67     74
+   191  17     73     66     67     75
+   192  17     72     66     67     74
+   193  19     66     67     68     69
+   194  21     68     67     66     72
+   195  18     66     67     68     69
+   196  21     68     67     66     73
+   197  20     69     68     67     74
+   198  20     69     68     67     75
+   199  20     67     68     69     77
+   200  20     67     68     69     76
+   201  20     67     68     69     78
+   202   3     81     79     80     83
+   203   3     81     79     80     84
+   204   3     64     79     80     84
+   205   3     81     79     80     82
+   206   3     64     79     80     83
+   207   3     64     79     80     82
+ 
+Impropers
+ 
+     1   2      7      1      8     19
+     2   1      1      2      7      3
+     3   1      9      8     28     10
+     4   2     28      9     29     32
+     5   1     30     29     35     31
+     6   2     35     30     36     39
+     7   1     37     36     42     38
+     8   2     42     37     43     53
+     9   1     44     43     62     45
+    10   2     62     44     63     70
+    11   1     64     63     79     65
+    12   2     79     64     80     81
diff --git a/tools/replica/example/in.peptide b/tools/replica/example/in.peptide
new file mode 100644
index 0000000000..5d321e34c3
--- /dev/null
+++ b/tools/replica/example/in.peptide
@@ -0,0 +1,50 @@
+# Solvated 5-mer peptide
+
+#---------------------------------- 
+# Taken as is from examples/peptide 
+
+units		    real
+atom_style	    full
+boundary        p p p 
+
+pair_style	    lj/charmm/coul/long 8.0 10.0 10.0
+bond_style      harmonic
+angle_style     charmm
+dihedral_style  charmm
+improper_style  harmonic
+kspace_style	pppm 0.0001
+
+read_data	    data.peptide
+
+neighbor	    2.0 bin
+neigh_modify	delay 5
+
+timestep	    2.0
+#----------------------------------
+
+
+# temperature schedule for REMD
+variable        idx world 0     1     2     3     4     5     6     7     8     9     10    11    12    13    14    15
+variable        t   world 200.0 209.0 219.0 230.0 241.0 252.0 264.0 276.0 289.0 303.0 317.0 332.0 348.0 365.0 382.0 400.0
+
+# thermostat
+fix             thermostat all langevin $t $t 1000 772530
+
+# log-file output before minimization
+thermo_style	custom step temp ke pe
+thermo		    20
+
+# minimization
+minimize        1e-4 0.0 1000 1000
+
+# change logfile output after minimization
+thermo_style	custom step temp pe
+thermo		    20
+
+# trajectory style
+dump            myDump all atom 20 peptide.${idx}.lammpstrj.gz
+dump_modify     myDump sort id scale no
+
+# run REMD (for realistic results run for 100000000 steps with 10000 frequency) 
+reset_timestep  0
+temper          2000 10 $t thermostat 3847 5382
diff --git a/tools/replica/example/parse_ene.py b/tools/replica/example/parse_ene.py
new file mode 100644
index 0000000000..56b9328a6a
--- /dev/null
+++ b/tools/replica/example/parse_ene.py
@@ -0,0 +1,30 @@
+#!/usr/bin/env python
+
+import os, sys, numpy as np
+
+tempfn = os.path.abspath(sys.argv[1])
+logfnprefix = os.path.abspath(sys.argv[2])
+
+temps = np.loadtxt(tempfn)
+ntemps = len(temps)
+u_kn = []
+start_token = 'Step Temp PotEng'
+end_token = 'Loop time'
+
+for i in range(ntemps):
+    logfn = '%s.%d' % (logfnprefix, i)
+    with open(logfn, 'r') as of:
+        lines = of.readlines()
+    
+    # extract relevant lines from logfile
+    start = [lines.index(line) for line in lines if line.startswith(start_token)][0]
+    lines = lines[(start+1) : ]
+    stop = [lines.index(line) for line in lines if line.startswith(end_token)][0]
+    lines = lines[:stop]
+    
+    # store the potential energies
+    pe = [float(line.strip().split()[-1]) for line in lines]
+    u_kn.append(pe)
+    
+u_kn = np.array(u_kn)
+np.savetxt('ene.peptide', u_kn, fmt = '%5.5f')
diff --git a/tools/replica/example/run.sh b/tools/replica/example/run.sh
new file mode 100755
index 0000000000..419dc6625f
--- /dev/null
+++ b/tools/replica/example/run.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+## run REMD using LAMMPS
+#mpirun -np 16 ~/mysoftware/lammps/src/lmp_mpi -partition 16x1 -in in.peptide -log log.peptide
+
+## collect all energies from different replica logs
+#python parse_ene.py temps.txt log.peptide
+
+## run the reordering tool to get reordered trajectories @ 200 K, 276 K, 400 K
+mpirun -np 16 python ../reorder_remd_traj.py peptide -logfn log.peptide -tfn temps.txt -ns 10 -nw 20 -np 1000 -ot 200 276 400 -logw -e ene.peptide -od ./output
diff --git a/tools/replica/example/temps.txt b/tools/replica/example/temps.txt
new file mode 100644
index 0000000000..5931ff06c8
--- /dev/null
+++ b/tools/replica/example/temps.txt
@@ -0,0 +1 @@
+200.0 209.0 219.0 230.0 241.0 252.0 264.0 276.0 289.0 303.0 317.0 332.0 348.0 365.0 382.0 400.0
diff --git a/tools/replica/reorder_remd_traj.py b/tools/replica/reorder_remd_traj.py
new file mode 100644
index 0000000000..6d40b69ec4
--- /dev/null
+++ b/tools/replica/reorder_remd_traj.py
@@ -0,0 +1,571 @@
+#!/usr/bin/env python
+
+"""
+LAMMPS Replica Exchange Molecular Dynamics (REMD) trajectories are arranged by
+replica, i.e., each trajectory is a continuous replica that records all the 
+ups and downs in temperature. However, often the requirement is trajectories
+that are continuous in temperature, which is achieved by this tool.
+
+Author: 
+Tanmoy Sanyal, Shell lab, Chemical Engineering, UC Santa Barbara
+Email: tanmoy dot 7989 at gmail dot com
+
+Usage
+-----
+To get detailed information about the arguments, flags, etc use:
+python reorder_remd_traj.py -h or 
+python reorder_remd_traj.py --help
+
+Features of this script
+-----------------------
+a) reorder LAMMPS REMD trajectories by temperature keeping only desired frames.
+Note: this only handles LAMMPS format trajectories (i.e. .lammpstrj format)
+Trajectories can be gzipped or bz2-compressed. The trajectories are assumed to
+be named as <prefix>.%d.lammpstrj[.gz or .bz2]
+
+b) (optionally) calculate configurational weights for each frame at each
+temperature if potential energies are supplied. But this if for the canonical
+(NVT) ensemble only.
+
+Dependencies
+------------
+mpi4py
+pymbar (for getting configurational weights)
+tqdm (for printing pretty progress bars)
+StringIO (or io if in Python 3.x)
+
+"""
+
+
+
+import os, sys, numpy as np, argparse, time, pickle
+from scipy.special import logsumexp
+from mpi4py import MPI
+
+from tqdm import tqdm, trange
+import gzip
+try:
+    # python-2
+    from StringIO import StringIO as IOBuffer
+except ImportError:
+    # python-3
+    from io import BytesIO as IOBuffer
+
+
+
+#### INITIALISE MPI ####
+# (note that all output on screen will be printed only on the ROOT proc)
+ROOT = 0
+comm = MPI.COMM_WORLD
+me = comm.rank # my proc id
+nproc = comm.size
+
+
+#### HELPER FUNCTIONS ####
+def _get_nearest_temp(temps, query_temp):
+    """
+    Helper function to get the nearest temp in a list
+    from a given query_temp
+    
+    :param temps: list of temps.
+    
+    :param query_temp: query temp
+    
+    Returns:
+    idx: index of nearest temp in the list
+    
+    out_temp: nearest temp from the list
+    """
+    
+    if isinstance(temps, list): temps = np.array(temps)
+    idx = np.argmin(abs(temps - query_temp))
+    out_temp = temps[idx]
+    return out_temp
+
+
+def readwrite(trajfn, mode = "rb"):
+    """ 
+    Helper function for input/output LAMMPS traj files.
+    Trajectories may be plain text, .gz or .bz2 compressed.
+        
+    :param trajfn: name of LAMMPS traj
+    
+    :param mode: "r" ("w") and "rb" ("wb") depending on read or write
+        
+    Returns: file pointer
+    """
+    
+    if trajfn.endswith(".gz"):
+        return gzip.GzipFile(trajfn, mode)
+    elif trajfn.endswith(".bz2"):
+        return bz2.BZ2File(trajfn, mode)
+    else:
+        return file(trajfn, mode)
+
+
+def get_replica_frames(logfn, temps, nswap, writefreq):
+    """
+    Get a list of frames from each replica that is 
+    at a particular temp. Do this for all temps.
+    
+    :param logfn: master LAMMPS log file that contains the temp
+                  swap history of all replicas
+    
+    :param temps: list of all temps used in the REMD simulation.
+    
+    :param nswap: swap frequency of the REMD simulation
+    
+    :param writefreq: traj dump frequency in LAMMPS
+    
+    Returns: master_frametuple_dict: 
+             dict containing a tuple (replica #, frame #) for each temp.
+    """
+    
+    n_rep = len(temps)
+    swap_history = np.loadtxt(logfn, skiprows = 3)
+    master_frametuple_dict = dict( (n, []) for n in range(n_rep) ) 
+    
+    # walk through the replicas
+    print("Getting frames from all replicas at temperature:")
+    for n in range(n_rep):
+        print("%3.2f K" % temps[n])
+        rep_inds = [np.where(x[1:] == n)[0][0] for x in swap_history]
+        
+        # case-1: when frames are dumped faster than temp. swaps
+        if writefreq <= nswap:
+            for ii, i in enumerate(rep_inds[:-1]):
+                start = int(ii * nswap / writefreq)
+                stop = int( (ii+1) * nswap / writefreq)
+                [master_frametuple_dict[n].append( (i,x) ) \
+                                        for x in range(start, stop)]
+        
+        # case-2: when temps. are swapped faster than dumping frames
+        else:
+            nskip = int(writefreq / nswap)
+            [master_frametuple_dict[n].append( (i,ii) ) \
+            for ii, i in enumerate(rep_inds[0::nskip])]
+    
+    return master_frametuple_dict
+
+
+def get_byte_index(rep_inds, byteindfns, intrajfns):
+    """
+    Get byte indices from (un-ordered) trajectories.
+    
+    :param rep_inds: indices of replicas to process on this proc
+    
+    :param byteindsfns: list of filenames that will contain the byte indices
+    
+    :param intrajfns: list of (unordered) input traj filenames
+    """
+    for n in rep_inds:
+        # check if the byte indices for this traj has aleady been computed
+        if os.path.isfile(byteindfns[n]): continue
+        
+        # extract bytes
+        fobj = readwrite(intrajfns[n]) 
+        byteinds = [ [0,0] ]
+        
+        # place file pointer at first line
+        nframe = 0
+        first_line = fobj.readline()
+        cur_pos = fobj.tell()
+        
+        # status printed only for replica read on root proc
+        # this assumes that each proc takes roughly the same time
+        if me == ROOT:
+            pb = tqdm(desc = "Reading replicas", leave = True, 
+                  position = ROOT + 2*me, 
+                  unit = "B/replica", unit_scale = True, 
+                  unit_divisor = 1024)
+        
+        # start crawling through the bytes
+        while True:
+            next_line = fobj.readline()
+            if len(next_line) == 0: break
+            # this will only work with lammpstrj traj format.
+            # this condition essentially checks periodic recurrences 
+            # of the token TIMESTEP. Each time it is found, 
+            # we have crawled through a frame (snapshot)
+            if next_line == first_line:
+                nframe += 1
+                byteinds.append( [nframe, cur_pos] )
+                if me == ROOT: pb.update()
+            cur_pos = fobj.tell()
+            if me == ROOT: pb.update(0)
+        if me == ROOT: pb.close()
+        
+        # take care of the EOF
+        cur_pos = fobj.tell()
+        byteinds.append( [nframe+1, cur_pos] ) # dummy index for the EOF
+        
+        # write to file
+        np.savetxt(byteindfns[n], np.array(byteinds), fmt = "%d")
+        
+        # close the trajfile object
+        fobj.close()
+        
+        return
+
+
+def write_reordered_traj(temp_inds, byte_inds, outtemps, temps, 
+                         frametuple_dict, nprod, writefreq,
+                         outtrajfns, infobjs):
+    """
+    Reorders trajectories by temp. and writes them to disk
+    
+    :param temp_inds: list index of temps (in the list of all temps) for which 
+                      reordered trajs will be produced on this proc.
+    
+    :param byte_inds: dict containing the (previously stored) byte indices
+                      for each replica file (key = replica number)
+    
+    :param outtemps: list of all temps for which to produce reordered trajs.
+    
+    :param temps: list of all temps used in the REMD simulation.
+    
+    :param outtrajfns: list of filenames for output (ordered) trajs.
+    
+    :param frametuple_dict: dict containing a tuple (replica #, frame #) 
+                            for each temp.
+    
+    :param nprod: number of production timesteps. 
+                  Last (nprod / writefreq) frames 
+                  from the end will be written to disk.
+    
+    :param writefreq: traj dump frequency in LAMMPS
+    
+    :param infobjs: list of file pointers to input (unordered) trajs.
+    """
+    
+    nframes = int(nprod / writefreq)
+    
+    for n in temp_inds:
+        # open string-buffer and file
+        buf = IOBuffer()
+        of = readwrite(outtrajfns[n], mode = "wb")
+        
+        # get frames
+        abs_temp_ind = np.argmin( abs(temps - outtemps[n]) )
+        frametuple = frametuple_dict[abs_temp_ind][-nframes:]
+         
+        # write frames to buffer
+        if me == ROOT:
+            pb = tqdm(frametuple, 
+                  desc = ("Buffering trajectories for writing"),
+                  leave = True, position = ROOT + 2*me,
+                  unit = 'frame/replica', unit_scale = True)
+                  
+            iterable = pb
+        else:
+            iterable = frametuple
+        
+        for i, (rep, frame) in enumerate(iterable):
+            infobj = infobjs[rep]
+            start_ptr = int(byte_inds[rep][frame,1])
+            stop_ptr = int(byte_inds[rep][frame+1,1])
+            byte_len = stop_ptr - start_ptr
+            infobj.seek(start_ptr)
+            buf.write(infobj.read(byte_len))
+        if me == ROOT: pb.close()
+        
+        # write buffer to disk
+        if me == ROOT: print("Writing buffer to file")
+        of.write(buf.getvalue())
+        of.close()
+        buf.close()
+    
+    for i in infobjs: i.close()
+    
+    return
+        
+        
+def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq,
+                       kB = 0.001987):
+    """
+    Gets configurational log-weights (logw) for each frame and at each temp.
+    from the REMD simulation. ONLY WRITTEN FOR THE CANONICAL (NVT) ensemble.
+    
+    This weights can be used to calculate the 
+    ensemble averaged value of any simulation observable X at a given temp. T :
+    <X> (T) = \sum_{k=1, ntemps} \sum_{n=1, nframes} w[idx][k,n] X[k,n]
+    where nframes is the number of frames to use from each *reordered* traj
+    
+    :param enefn: ascii file (readable by numpy.loadtxt) containing an array
+                  u[r,n] of *total* potential energy for the n-th frame for
+                  the r-th replica.
+    
+    :param frametuple_dict: dict containing a tuple (replica #, frame #) 
+                            for each temp.
+    
+    :param temps: array of temps. used in the REMD simulation
+    
+    :param nprod: number of production timesteps. Last (nprod / writefreq) 
+                  frames from the end will be written to disk.
+    
+    :param writefreq: traj dump frequency in LAMMPS
+    
+    :param kB : Boltzmann constant to set the energy scale.
+                Default is in kcal/mol
+    
+    Returns: logw: dict, logw[l][k,n] gives the log weights from the
+                   n-th frame of the k-th temp. *ordered* trajectory
+                   to reweight to the l-th temp.
+    
+    """
+    
+    try:
+        import pymbar
+    except ImportError:
+        print("""
+              Configurational log-weight calculation requires pymbar.
+              Here are some options to install it:
+              conda install -c omnia pymbar
+              pip install pymbar
+          
+              To install the dev. version directly from github, use:
+              pip install pip install git+https://github.com/choderalab/pymbar.git
+              """)
+              
+    u_rn = np.loadtxt(enefn)
+    ntemps = u_rn.shape[0] # number of temps.
+    nframes = int(nprod / writefreq) # number of frames at each temp.
+    
+    # reorder the temps
+    u_kn = np.zeros([ntemps, nframes], float)
+    for k in range(ntemps):
+        frame_tuple = frametuple_dict[k][-nframes:]
+        for i, (rep, frame) in enumerate(frame_tuple):
+            u_kn[k, i] = u_rn[rep, frame]
+    
+    # prep input for pymbar    
+    #1) array of frames at each temp.
+    nframes_k = nframes * np.ones(ntemps, np.uint8)
+    
+    #2) inverse temps. for chosen energy scale
+    beta_k = 1.0 / (kB * temps)
+    
+    #3) get reduced energies (*ONLY FOR THE CANONICAL ENSEMBLE*)
+    u_kln = np.zeros([ntemps, ntemps, nframes], float)
+    for k in range(ntemps):
+        for l in range(ntemps):
+            u_kln[ k, l, 0:nframes_k[k] ] = beta_k[l] * u_kn[k, 0:nframes_k[k]]
+    
+    # run pymbar and extract the free energies
+    print("\nRunning pymbar...")
+    mbar = pymbar.mbar.MBAR(u_kln, nframes_k, verbose = True)
+    f_k = mbar.f_k
+
+    # calculate the log-weights
+    print("\nExtracting log-weights...")
+    log_nframes = np.log(nframes)
+    logw = dict( (k, np.zeros([ntemps, nframes], float)) for k in range(ntemps) )
+    for l in range(ntemps):
+        # get log-weights to reweight to this temp.
+        for k in range(ntemps):
+            for n in range(nframes):
+                num = -beta_k[k] * u_kn[k,n]
+                denom = f_k - beta_k[k] * u_kn[k,n]
+                logw[l][k,n] = num - logsumexp(denom) - log_nframes
+    return logw
+
+
+
+#### MAIN WORKFLOW ####
+if __name__ == "__main__":
+    # accept user inputs
+    parser = argparse.ArgumentParser(description = __doc__,
+             formatter_class = argparse.RawDescriptionHelpFormatter)
+
+    parser.add_argument("prefix", 
+                        help = "Prefix of REMD LAMMPS trajectories.\
+                        Supply full path. Trajectories assumed to be named as \
+                        <prefix>.%%d.lammpstrj. \
+                        Can be in compressed (.gz or .bz2) format. \
+                        This is a required argument")
+
+    parser.add_argument("-logfn", "--logfn", default = "log.lammps",
+                        help = "LAMMPS log file that contains swap history \
+                        of temperatures among replicas. \
+                        Default = 'lammps.log'")
+
+    parser.add_argument("-tfn", "--tempfn", default = "temps.txt",
+                        help = "ascii file (readable by numpy.loadtxt) with \
+                        the temperatures used in the REMD simulation.")
+    
+    parser.add_argument("-ns", "--nswap", type = int,
+                        help = "Swap frequency used in LAMMPS temper command")
+
+    parser.add_argument("-nw", "--nwrite", type = int, default = 1,
+                        help = "Trajectory writing frequency used \
+                        in LAMMPS dump command")
+
+    parser.add_argument("-np", "--nprod", type = int, default = 0,
+                        help = "Number of timesteps to save in the reordered\
+                        trajectories.\
+                        This should be in units of the LAMMPS timestep")
+
+    parser.add_argument("-logw", "--logw", action = 'store_true', 
+                        help = "Supplying this flag \
+                        calculates *canonical* (NVT ensemble) log weights")
+                    
+    parser.add_argument("-e", "--enefn", 
+                        help = "File that has n_replica x n_frames array\
+                        of total potential energies")
+
+    parser.add_argument("-kB", "--boltzmann_const",
+                        type = float, default = 0.001987,
+                        help = "Boltzmann constant in appropriate units. \
+                        Default is kcal/mol")
+
+    parser.add_argument("-ot", "--out_temps", nargs = '+', type = np.float64, 
+                        help = "Reorder trajectories at these temperatures.\n \
+                        Default is all temperatures used in the simulation")
+
+    parser.add_argument("-od", "--outdir", default = ".",
+                        help = "All output will be saved to this directory")
+                    
+    # parse inputs
+    args = parser.parse_args()
+    traj_prefix = os.path.abspath(args.prefix)
+    logfn = os.path.abspath(args.logfn)
+    tempfn = os.path.abspath(args.tempfn)
+    
+    nswap = args.nswap
+    writefreq = args.nwrite
+    nprod = args.nprod
+
+    enefn = args.enefn
+    if not enefn is None: enefn = os.path.abspath(enefn)
+    get_logw = args.logw
+    kB = args.boltzmann_const
+
+    out_temps = args.out_temps
+    outdir = os.path.abspath(args.outdir)
+    if not os.path.isdir(outdir):
+        if me == ROOT: os.mkdir(outdir)
+
+    # check that all input files are present (only on the ROOT proc)
+    if me == ROOT:
+        if not os.path.isfile(tempfn):
+            raise IOError("Temperature file %s not found." % tempfn)
+        elif not os.path.isfile(logfn):
+            raise IOError("LAMMPS log file %s not found." % logfn)
+        elif get_logw and not os.path.isfile(enefn):
+            raise IOError("Canonical log-weight calculation requested but\
+                          energy file %s not found" % enefn)
+        
+    # get (unordered) trajectories
+    temps = np.loadtxt(tempfn)
+    ntemps = len(temps)
+    intrajfns = ["%s.%d.lammpstrj" % (traj_prefix, k) for k in range(ntemps)]
+    # check if the trajs. (or their zipped versions are present)
+    for i in range(ntemps):
+        this_intrajfn = intrajfns[i]
+        x = this_intrajfn + ".gz"
+        if os.path.isfile(this_intrajfn): continue
+        elif os.path.isfile(this_intrajfn + ".gz"):
+            intrajfns[i] = this_intrajfn + ".gz"
+        elif os.path.isfile(this_intrajfn + ".bz2"):
+            intrajfns[i] = this_intrajfn + ".bz2"
+        else:
+            if me == ROOT:
+                raise IOError("Trajectory for replica # %d missing" % i) 
+    
+    # set output filenames
+    outprefix = os.path.join(outdir, traj_prefix.split('/')[-1])
+    outtrajfns = ["%s.%3.2f.lammpstrj.gz" % \
+                 (outprefix, _get_nearest_temp(temps, t)) \
+                  for t in out_temps]
+    byteindfns = [os.path.join(outdir, ".byteind_%d.gz" % k) \
+                  for k in range(ntemps)]
+    frametuplefn = outprefix + '.frametuple.pickle'
+    if get_logw:
+        logwfn = outprefix + ".logw.pickle"
+    
+    
+    # get a list of all frames at a particular temp visited by each replica
+    # this is fast so run only on ROOT proc.
+    master_frametuple_dict = {}
+    if me == ROOT:
+        master_frametuple_dict = get_replica_frames(logfn = logfn, 
+                                                    temps = temps,
+                                                    nswap = nswap,
+                                                    writefreq = writefreq)
+        # save to a pickle from the ROOT proc
+        with open(frametuplefn, 'wb') as of:
+            pickle.dump(master_frametuple_dict, of)
+        
+    # broadcast to all procs
+    master_frametuple_dict = comm.bcast(master_frametuple_dict, root = ROOT)
+    
+    # define a chunk of replicas  to process on each proc
+    CHUNKSIZE_1 = int(ntemps/nproc)
+    if me < nproc - 1:
+        my_rep_inds = range( (me*CHUNKSIZE_1), (me+1)*CHUNKSIZE_1 )
+    else:
+        my_rep_inds = range( (me*CHUNKSIZE_1), ntemps )
+    
+    # get byte indices from replica (un-ordered) trajs. in parallel
+    get_byte_index(rep_inds = my_rep_inds, 
+                   byteindfns = byteindfns,
+                   intrajfns = intrajfns)
+    
+    # block until all procs have finished
+    comm.barrier()
+    
+    # open all replica files for reading
+    infobjs = [readwrite(i) for i in intrajfns]
+    
+    # open all byteindex files
+    byte_inds = dict( (i, np.loadtxt(fn)) for i, fn in enumerate(byteindfns) )
+    
+    # define a chunk of output trajs. to process for each proc.
+    # # of reordered trajs. to write may be less than the total # of replicas
+    # which is usually equal to the requested nproc. If that is indeed the case,
+    # retire excess procs
+    n_out_temps = len(out_temps)
+    CHUNKSIZE_2 = int(n_out_temps / nproc)
+    if CHUNKSIZE_2 == 0:
+        nproc_active = n_out_temps
+        CHUNKSIZE_2 = 1
+        if me == ROOT:
+            print("\nReleasing %d excess procs" % (nproc - nproc_active))
+    else:
+        nproc_active = nproc
+    if me < nproc_active-1:
+        my_temp_inds = range( (me*CHUNKSIZE_2), (me+1)*CHUNKSIZE_1 )
+    else:
+        my_temp_inds = range( (me*CHUNKSIZE_2), n_out_temps)
+    
+    # retire the excess procs
+    # dont' forget to close any open file objects
+    if me >= nproc_active:
+        for fobj in infobjs: fobj.close()
+        exit()
+    
+    # write reordered trajectories to disk from active procs in parallel
+    write_reordered_traj(temp_inds = my_temp_inds,
+                         byte_inds = byte_inds,
+                         outtemps = out_temps, temps = temps, 
+                         frametuple_dict = master_frametuple_dict,
+                         nprod = nprod, writefreq = writefreq,
+                         outtrajfns = outtrajfns, 
+                         infobjs = infobjs)
+    
+    # calculate canonical log-weights if requested
+    # usually this is very fast so retire all but the ROOT proc
+    if not get_logw: exit()
+    if not me == ROOT: exit()
+    
+    logw = get_canonical_logw(enefn = enefn, temps = temps, 
+                              frametuple_dict = master_frametuple_dict,
+                              nprod = nprod, writefreq = writefreq,
+                              kB = kB)
+        
+
+    # save the logweights to a pickle
+    with open(logwfn, 'wb') as of:
+        pickle.dump(logw, of)
+
+    

From 96c21bec982e2cfcff03aba3a24c99fac9c1dd8a Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Wed, 4 Sep 2019 23:16:19 -0700
Subject: [PATCH 725/760] added new valid words to
 doc/utils/sphinx-config/false_positives.txt

---
 doc/src/Tools.txt                           | 4 ++--
 doc/utils/sphinx-config/false_positives.txt | 5 +++++
 2 files changed, 7 insertions(+), 2 deletions(-)

diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index fcbafdaf7e..6c41524d20 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -563,5 +563,5 @@ Additional options can be used to calculate the canonical configurational
 log-weight for each frame at each temperature using the pymbar package. See
 the README.md file for further details. Try out the peptide example provided.
 
-This tool was written by Tanmoy Sanyal, 
-while at the Shell lab at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) 
+This tool was written by Tanmoy Sanyal, while at the Shell lab 
+at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 6d5112b4c7..e635c71ab8 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -2239,6 +2239,7 @@ Py
 pydir
 pylammps
 PyLammps
+pymbar
 pymodule
 pymol
 pypar
@@ -2325,6 +2326,7 @@ reinit
 relink
 relTol
 remappings
+remd
 Ren
 Rendon
 reneighbor
@@ -2456,6 +2458,7 @@ Sandia
 sandybrown
 Sanitizer
 sanitizers
+Sanyal
 sc
 scafacos
 SCAFACOS
@@ -2689,6 +2692,8 @@ Tajkhorshid
 Tamaskovics
 Tanaka
 tanh
+tanmoy
+Tanmoy
 Tartakovsky
 taskset
 taubi

From 1e3938835bdca943c5226bd96d0efee5fe8b2390 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 5 Sep 2019 11:32:13 -0400
Subject: [PATCH 726/760] consolidate rigid fix constants and enumerators into
 a single header and namespace

---
 src/RIGID/fix_rigid.cpp              | 40 ++++-----------------
 src/RIGID/fix_rigid.h                |  4 ---
 src/RIGID/fix_rigid_nh.cpp           |  7 ++--
 src/RIGID/fix_rigid_nh_small.cpp     |  9 ++---
 src/RIGID/fix_rigid_small.cpp        | 44 ++++-------------------
 src/RIGID/fix_rigid_small.h          |  1 -
 src/RIGID/rigid_const.h              | 54 ++++++++++++++++++++++++++++
 src/USER-OMP/fix_rigid_nh_omp.cpp    | 11 +++---
 src/USER-OMP/fix_rigid_omp.cpp       | 10 +++---
 src/USER-OMP/fix_rigid_small_omp.cpp | 10 +++---
 10 files changed, 82 insertions(+), 108 deletions(-)
 create mode 100644 src/RIGID/rigid_const.h

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 912f529403..3e6130ac7c 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -34,25 +34,12 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "rigid_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
-
-enum{SINGLE,MOLECULE,GROUP};
-enum{NONE,XYZ,XY,YZ,XZ};
-enum{ISO,ANISO,TRICLINIC};
-
-#define MAXLINE 1024
-#define CHUNK 1024
-#define ATTRIBUTE_PERBODY 20
-
-#define TOLERANCE 1.0e-6
-#define EPSILON 1.0e-7
-
-#define SINERTIA 0.4            // moment of inertia prefactor for sphere
-#define EINERTIA 0.2            // moment of inertia prefactor for ellipsoid
-#define LINERTIA (1.0/12.0)     // moment of inertia prefactor for line segment
+using namespace RigidConst;
 
 /* ---------------------------------------------------------------------- */
 
@@ -605,21 +592,6 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
   for (ibody = 0; ibody < nbody; ibody++)
     if (nrigid[ibody] <= 1) error->all(FLERR,"One or zero atoms in rigid body");
 
-  // bitmasks for properties of extended particles
-
-  POINT = 1;
-  SPHERE = 2;
-  ELLIPSOID = 4;
-  LINE = 8;
-  TRIANGLE = 16;
-  DIPOLE = 32;
-  OMEGA = 64;
-  ANGMOM = 128;
-  TORQUE = 256;
-
-  MINUSPI = -MY_PI;
-  TWOPI = 2.0*MY_PI;
-
   // wait to setup bodies until first init() using current atom properties
 
   setupflag = 0;
@@ -1472,8 +1444,8 @@ void FixRigid::set_xv()
         if (quat[ibody][3] >= 0.0) theta_body = 2.0*acos(quat[ibody][0]);
         else theta_body = -2.0*acos(quat[ibody][0]);
         theta = orient[i][0] + theta_body;
-        while (theta <= MINUSPI) theta += TWOPI;
-        while (theta > MY_PI) theta -= TWOPI;
+        while (theta <= -MY_PI) theta += MY_2PI;
+        while (theta > MY_PI) theta -= MY_2PI;
         lbonus[line[i]].theta = theta;
         omega_one[i][0] = omega[ibody][0];
         omega_one[i][1] = omega[ibody][1];
@@ -2018,8 +1990,8 @@ void FixRigid::setup_bodies_static()
         if (quat[ibody][3] >= 0.0) theta_body = 2.0*acos(quat[ibody][0]);
         else theta_body = -2.0*acos(quat[ibody][0]);
         orient[i][0] = lbonus[line[i]].theta - theta_body;
-        while (orient[i][0] <= MINUSPI) orient[i][0] += TWOPI;
-        while (orient[i][0] > MY_PI) orient[i][0] -= TWOPI;
+        while (orient[i][0] <= -MY_PI) orient[i][0] += MY_2PI;
+        while (orient[i][0] > MY_PI) orient[i][0] -= MY_2PI;
         if (orientflag == 4) orient[i][1] = orient[i][2] = orient[i][3] = 0.0;
       } else if (eflags[i] & TRIANGLE) {
         quatatom = tbonus[tri[i]].quat;
diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h
index d9d7b07ce8..8c4ab9ed49 100644
--- a/src/RIGID/fix_rigid.h
+++ b/src/RIGID/fix_rigid.h
@@ -65,7 +65,6 @@ class FixRigid : public Fix {
   double dtv,dtf,dtq;
   double *step_respa;
   int triclinic;
-  double MINUSPI,TWOPI;
 
   char *inpfile;             // file to read rigid body attributes from
   int rstyle;               // SINGLE,MOLECULE,GROUP
@@ -137,9 +136,6 @@ class FixRigid : public Fix {
   class AtomVecLine *avec_line;
   class AtomVecTri *avec_tri;
 
-  int POINT,SPHERE,ELLIPSOID,LINE,TRIANGLE,DIPOLE;   // bitmasks for eflags
-  int OMEGA,ANGMOM,TORQUE;
-
   void image_shift();
   void set_xv();
   void set_v();
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 4738e253f6..6ffb997ffa 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -33,14 +33,11 @@
 #include "kspace.h"
 #include "memory.h"
 #include "error.h"
+#include "rigid_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
-
-enum{NONE,XYZ,XY,YZ,XZ};     // same as in FixRigid
-enum{ISO,ANISO,TRICLINIC};   // same as in FixRigid
-
-#define EPSILON 1.0e-7
+using namespace RigidConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index 1545e913c0..136796ce18 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -34,17 +34,12 @@
 #include "kspace.h"
 #include "memory.h"
 #include "error.h"
+#include "rigid_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathExtra;
-
-enum{NONE,XYZ,XY,YZ,XZ};     // same as in FixRigid
-enum{ISO,ANISO,TRICLINIC};   // same as in FixRigid
-
-#define EPSILON 1.0e-7
-
-enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF};
+using namespace RigidConst;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 14e230ab9c..ba570d5840 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -38,34 +38,17 @@
 #include "hashlittle.h"
 #include "memory.h"
 #include "error.h"
+#include "rigid_const.h"
 
 #include <map>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
+using namespace RigidConst;
 
 #define RVOUS 1   // 0 for irregular, 1 for all2all
 
-#define MAXLINE 1024
-#define CHUNK 1024
-#define ATTRIBUTE_PERBODY 20
-
-#define TOLERANCE 1.0e-6
-#define EPSILON 1.0e-7
-#define BIG 1.0e20
-
-#define SINERTIA 0.4            // moment of inertia prefactor for sphere
-#define EINERTIA 0.2            // moment of inertia prefactor for ellipsoid
-#define LINERTIA (1.0/12.0)     // moment of inertia prefactor for line segment
-
-#define DELTA_BODY 10000
-
-enum{NONE,XYZ,XY,YZ,XZ};        // same as in FixRigid
-enum{ISO,ANISO,TRICLINIC};      // same as in FixRigid
-
-enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF};
-
 /* ---------------------------------------------------------------------- */
 
 FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
@@ -455,21 +438,6 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
   comm_forward = 1 + bodysize;
   comm_reverse = 6;
 
-  // bitmasks for properties of extended particles
-
-  POINT = 1;
-  SPHERE = 2;
-  ELLIPSOID = 4;
-  LINE = 8;
-  TRIANGLE = 16;
-  DIPOLE = 32;
-  OMEGA = 64;
-  ANGMOM = 128;
-  TORQUE = 256;
-
-  MINUSPI = -MY_PI;
-  TWOPI = 2.0*MY_PI;
-
   // atom style pointers to particles that store extra info
 
   avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
@@ -1384,8 +1352,8 @@ void FixRigidSmall::set_xv()
         if (b->quat[3] >= 0.0) theta_body = 2.0*acos(b->quat[0]);
         else theta_body = -2.0*acos(b->quat[0]);
         theta = orient[i][0] + theta_body;
-        while (theta <= MINUSPI) theta += TWOPI;
-        while (theta > MY_PI) theta -= TWOPI;
+        while (theta <= -MY_PI) theta += MY_2PI;
+        while (theta > MY_PI) theta -= MY_2PI;
         lbonus[line[i]].theta = theta;
         omega[i][0] = b->omega[0];
         omega[i][1] = b->omega[1];
@@ -2155,8 +2123,8 @@ void FixRigidSmall::setup_bodies_static()
         if (b->quat[3] >= 0.0) theta_body = 2.0*acos(b->quat[0]);
         else theta_body = -2.0*acos(b->quat[0]);
         orient[i][0] = lbonus[line[i]].theta - theta_body;
-        while (orient[i][0] <= MINUSPI) orient[i][0] += TWOPI;
-        while (orient[i][0] > MY_PI) orient[i][0] -= TWOPI;
+        while (orient[i][0] <= -MY_PI) orient[i][0] += MY_2PI;
+        while (orient[i][0] > MY_PI) orient[i][0] -= MY_2PI;
         if (orientflag == 4) orient[i][1] = orient[i][2] = orient[i][3] = 0.0;
       } else if (eflags[i] & TRIANGLE) {
         quatatom = tbonus[tri[i]].quat;
diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h
index 6dae443d1c..469616439c 100644
--- a/src/RIGID/fix_rigid_small.h
+++ b/src/RIGID/fix_rigid_small.h
@@ -72,7 +72,6 @@ class FixRigidSmall : public Fix {
   double dtv,dtf,dtq;
   double *step_respa;
   int triclinic;
-  double MINUSPI,TWOPI;
 
   char *inpfile;             // file to read rigid body attributes from
   int setupflag;            // 1 if body properties are setup, else 0
diff --git a/src/RIGID/rigid_const.h b/src/RIGID/rigid_const.h
new file mode 100644
index 0000000000..804cd9260a
--- /dev/null
+++ b/src/RIGID/rigid_const.h
@@ -0,0 +1,54 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_RIGID_CONST_H
+#define LMP_RIGID_CONST_H
+
+namespace LAMMPS_NS {
+  namespace RigidConst {
+    
+    enum{SINGLE,MOLECULE,GROUP};
+    enum{NONE,XYZ,XY,YZ,XZ};
+    enum{ISO,ANISO,TRICLINIC};
+    enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF};
+
+    enum {POINT     = 1<<0,
+          SPHERE    = 1<<1,
+          ELLIPSOID = 1<<2,
+          LINE      = 1<<3,
+          TRIANGLE  = 1<<4,
+          DIPOLE    = 1<<5,
+          OMEGA     = 1<<6,
+          ANGMOM    = 1<<7,
+          TORQUE    = 1<<8
+    };
+    
+    static const double TOLERANCE = 1.0e-6;
+    static const double EPSILON   = 1.0e-7;
+    static const double BIG       = 1.0e20;
+
+    // moment of inertia prefactor for sphere
+    static const double SINERTIA = 0.4;
+    // moment of inertia prefactor for ellipsoid
+    static const double EINERTIA = 0.2;
+    // moment of inertia prefactor for line segment
+    static const double LINERTIA = 1.0/12.0;
+
+    static const int MAXLINE    = 1024;
+    static const int CHUNK      = 1024;
+    static const int DELTA_BODY = 10000;
+    static const int ATTRIBUTE_PERBODY = 20;
+  }
+}
+
+#endif
diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp
index 74b2a92775..866021b3f4 100644
--- a/src/USER-OMP/fix_rigid_nh_omp.cpp
+++ b/src/USER-OMP/fix_rigid_nh_omp.cpp
@@ -38,15 +38,12 @@
 
 #include "math_extra.h"
 #include "math_const.h"
+#include "rigid_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
-
-enum{SINGLE,MOLECULE,GROUP};    // same as in FixRigid
-enum{ISO,ANISO,TRICLINIC};      // same as in FixRigid
-
-#define EINERTIA 0.4            // moment of inertia prefactor for ellipsoid
+using namespace RigidConst;
 
 typedef struct { double x,y,z; } dbl3_t;
 
@@ -770,8 +767,8 @@ void FixRigidNHOMP::set_xv_thr()
         if (quat[ibody][3] >= 0.0) theta_body = 2.0*acos(quat[ibody][0]);
         else theta_body = -2.0*acos(quat[ibody][0]);
         theta = orient[i][0] + theta_body;
-        while (theta <= MINUSPI) theta += TWOPI;
-        while (theta > MY_PI) theta -= TWOPI;
+        while (theta <= -MY_PI) theta += MY_2PI;
+        while (theta > MY_PI) theta -= MY_2PI;
         lbonus[line[i]].theta = theta;
         omega_one[i][0] = omega[ibody][0];
         omega_one[i][1] = omega[ibody][1];
diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp
index b807ddba7c..3baa9de20a 100644
--- a/src/USER-OMP/fix_rigid_omp.cpp
+++ b/src/USER-OMP/fix_rigid_omp.cpp
@@ -33,14 +33,12 @@
 
 #include "math_extra.h"
 #include "math_const.h"
+#include "rigid_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
-
-enum{SINGLE,MOLECULE,GROUP};    // same as in FixRigid
-
-#define EINERTIA 0.2            // moment of inertia prefactor for ellipsoid
+using namespace RigidConst;
 
 typedef struct { double x,y,z; } dbl3_t;
 
@@ -488,8 +486,8 @@ void FixRigidOMP::set_xv_thr()
         if (quat[ibody][3] >= 0.0) theta_body = 2.0*acos(quat[ibody][0]);
         else theta_body = -2.0*acos(quat[ibody][0]);
         theta = orient[i][0] + theta_body;
-        while (theta <= MINUSPI) theta += TWOPI;
-        while (theta > MY_PI) theta -= TWOPI;
+        while (theta <= -MY_PI) theta += MY_2PI;
+        while (theta > MY_PI) theta -= MY_2PI;
         lbonus[line[i]].theta = theta;
         omega_one[i][0] = omega[ibody][0];
         omega_one[i][1] = omega[ibody][1];
diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp
index 41f6c53e40..523bd4df07 100644
--- a/src/USER-OMP/fix_rigid_small_omp.cpp
+++ b/src/USER-OMP/fix_rigid_small_omp.cpp
@@ -31,14 +31,12 @@
 
 #include "math_extra.h"
 #include "math_const.h"
+#include "rigid_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
-
-#define EINERTIA 0.2            // moment of inertia prefactor for ellipsoid
-
-enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF};
+using namespace RigidConst;
 
 typedef struct { double x,y,z; } dbl3_t;
 
@@ -427,8 +425,8 @@ void FixRigidSmallOMP::set_xv_thr()
         if (b.quat[3] >= 0.0) theta_body = 2.0*acos(b.quat[0]);
         else theta_body = -2.0*acos(b.quat[0]);
         theta = orient[i][0] + theta_body;
-        while (theta <= MINUSPI) theta += TWOPI;
-        while (theta > MY_PI) theta -= TWOPI;
+        while (theta <= -MY_PI) theta += MY_2PI;
+        while (theta > MY_PI) theta -= MY_2PI;
         lbonus[line[i]].theta = theta;
         omega[i][0] = b.omega[0];
         omega[i][1] = b.omega[1];

From cffe43c96ce23bf119a2cf1e8f8b4cbb768c8d49 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 5 Sep 2019 12:11:32 -0400
Subject: [PATCH 727/760] bugfix for copying svector data with hybrid pair
 styles

---
 src/pair_hybrid.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 762b9fe8fc..6402cf7fdc 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -776,8 +776,8 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
       // copy substyle extra values into hybrid's svector
 
       if (single_extra && styles[map[itype][jtype][m]]->single_extra)
-        for (m = 0; m < single_extra; m++)
-          svector[m] = styles[map[itype][jtype][m]]->svector[m];
+        for (int n = 0; n < single_extra; n++)
+          svector[n] = styles[map[itype][jtype][m]]->svector[n];
     }
   }
 

From 41d9dbff33011f5fb4d268a6a76468ec6e10de20 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 5 Sep 2019 14:08:26 -0400
Subject: [PATCH 728/760] append all svector entries instead of copying over
 each other

---
 src/pair_hybrid.cpp | 13 +++++++------
 1 file changed, 7 insertions(+), 6 deletions(-)

diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 6402cf7fdc..31f017df12 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -363,12 +363,12 @@ void PairHybrid::flags()
     if (styles[m]->compute_flag) compute_flag = 1;
   }
 
-  // single_extra = min of all sub-style single_extra
+  // single_extra = sum of all sub-style single_extra
   // allocate svector
 
-  single_extra = styles[0]->single_extra;
-  for (m = 1; m < nstyles; m++)
-    single_extra = MIN(single_extra,styles[m]->single_extra);
+  single_extra = 0;
+  for (m = 0; m < nstyles; m++)
+    single_extra += styles[m]->single_extra;
 
   if (single_extra) {
     delete [] svector;
@@ -758,6 +758,7 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
   double fone;
   fforce = 0.0;
   double esum = 0.0;
+  int n = 0;
 
   for (int m = 0; m < nmap[itype][jtype]; m++) {
     if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {
@@ -776,8 +777,8 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
       // copy substyle extra values into hybrid's svector
 
       if (single_extra && styles[map[itype][jtype][m]]->single_extra)
-        for (int n = 0; n < single_extra; n++)
-          svector[n] = styles[map[itype][jtype][m]]->svector[n];
+        for (int l = 0; l < styles[map[itype][jtype][m]]->single_extra; l++)
+          svector[n++] = styles[map[itype][jtype][m]]->svector[l];
     }
   }
 

From 24f1981e31f9041955a4269c983b6389cf212137 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 5 Sep 2019 14:10:02 -0400
Subject: [PATCH 729/760] use link instead of copy of data file for replica
 tool example

---
 tools/replica/example/data.peptide | 6532 +---------------------------
 1 file changed, 1 insertion(+), 6531 deletions(-)
 mode change 100644 => 120000 tools/replica/example/data.peptide

diff --git a/tools/replica/example/data.peptide b/tools/replica/example/data.peptide
deleted file mode 100644
index f9dfb6e485..0000000000
--- a/tools/replica/example/data.peptide
+++ /dev/null
@@ -1,6531 +0,0 @@
-LAMMPS Description
- 
-        2004  atoms
-        1365  bonds
-         786  angles
-         207  dihedrals
-          12  impropers
- 
-          14  atom types
-          18  bond types
-          31  angle types
-          21  dihedral types
-           2  improper types
- 
- 36.840194 64.211560 xlo xhi
- 41.013691 68.385058 ylo yhi
- 29.768095 57.139462 zlo zhi
- 
-Masses
- 
-  1 12.0110
-  2 12.0110
-  3 15.9990
-  4  1.0080
-  5 14.0070
-  6 12.0110
-  7 12.0110
-  8 12.0110
-  9 15.9990
- 10  1.0080
- 11  1.0080
- 12 32.0660
- 13 16.0000
- 14  1.0100
- 
-Pair Coeffs
- 
-  1    0.110000    3.563595    0.110000    3.563595
-  2    0.080000    3.670503    0.010000    3.385415
-  3    0.120000    3.029056    0.120000    2.494516
-  4    0.022000    2.351973    0.022000    2.351973
-  5    0.200000    3.296325    0.200000    2.761786
-  6    0.020000    4.053589    0.010000    3.385415
-  7    0.055000    3.875410    0.010000    3.385415
-  8    0.070000    3.550053    0.070000    3.550053
-  9    0.152100    3.153782    0.152100    3.153782
- 10    0.046000    0.400014    0.046000    0.400014
- 11    0.030000    2.420037    0.030000    2.420037
- 12    0.450000    3.563595    0.450000    3.563595
- 13    0.152100    3.150570    0.152100    3.150570
- 14    0.046000    0.400014    0.046000    0.400014
- 
-Bond Coeffs
- 
-  1  249.999999    1.490000
-  2  620.000001    1.230000
-  3  370.000000    1.345000
-  4  322.000001    1.111000
-  5  319.999999    1.430000
-  6  440.000000    0.997000
-  7  222.500001    1.538000
-  8  330.000001    1.080000
-  9  230.000000    1.490000
- 10  309.000001    1.111000
- 11  305.000000    1.375000
- 12  340.000001    1.080000
- 13  334.300000    1.411000
- 14  545.000001    0.960000
- 15  222.500001    1.530000
- 16  198.000000    1.818000
- 17  239.999999    1.816000
- 18  450.000000    0.957200
- 
-Angle Coeffs
- 
-  1   33.000000  109.500000   30.000000    2.163000
-  2   50.000000  120.000000    0.000000    0.000000
-  3   34.000000  123.000000    0.000000    0.000000
-  4   80.000000  121.000000    0.000000    0.000000
-  5   80.000000  116.500000    0.000000    0.000000
-  6   80.000000  122.500000    0.000000    0.000000
-  7   35.500000  108.400000    5.400000    1.802000
-  8   50.000000  107.000000    0.000000    0.000000
-  9   70.000000  113.500000    0.000000    0.000000
- 10   48.000000  108.000000    0.000000    0.000000
- 11   35.000000  117.000000    0.000000    0.000000
- 12   51.800000  107.500000    0.000000    0.000000
- 13   33.430000  110.100000   22.530000    2.179000
- 14   52.000000  108.000000    0.000000    0.000000
- 15   50.000000  109.500000    0.000000    0.000000
- 16   35.000000  111.000000    0.000000    0.000000
- 17   45.800000  122.300000    0.000000    0.000000
- 18   49.300000  107.500000    0.000000    0.000000
- 19   40.000000  120.000000   35.000000    2.416200
- 20   30.000000  120.000000   22.000000    2.152500
- 21   45.200000  120.000000    0.000000    0.000000
- 22   65.000000  108.000000    0.000000    0.000000
- 23   35.500000  109.000000    5.400000    1.802000
- 24   36.000000  115.000000    0.000000    0.000000
- 25   58.350000  113.500000   11.160000    2.561000
- 26   58.000000  114.500000    0.000000    0.000000
- 27   26.500000  110.100000   22.530000    2.179000
- 28   34.000000   95.000000    0.000000    0.000000
- 29   46.100000  111.300000    0.000000    0.000000
- 30   51.500000  109.500000    0.000000    0.000000
- 31   55.000000  104.520000    0.000000    0.000000
- 
-Dihedral Coeffs
- 
-  1    0.200000   1 180    1.000000
-  2    1.800000   1   0    1.000000
-  3    0.000000   1   0    1.000000
-  4    1.600000   1   0    0.500000
-  5    2.500000   2 180    0.500000
-  6    2.500000   2 180    1.000000
-  7    0.600000   1   0    1.000000
-  8    0.200000   3   0    1.000000
-  9    0.230000   2 180    1.000000
- 10    0.040000   3   0    1.000000
- 11    1.400000   1   0    1.000000
- 12    3.100000   2 180    1.000000
- 13    4.200000   2 180    1.000000
- 14    3.100000   2 180    0.500000
- 15    0.990000   2 180    1.000000
- 16    2.400000   2 180    1.000000
- 17    0.195000   3   0    1.000000
- 18    0.240000   1 180    0.500000
- 19    0.370000   3   0    0.500000
- 20    0.280000   3   0    1.000000
- 21    0.010000   3   0    1.000000
- 
-Improper Coeffs
- 
-  1  120.000000    0.000000
-  2   20.000000    0.000000
- 
-Atoms
- 
-      1      1   1   0.510  43.99993  58.52678  36.78550   0   0   0
-      2      1   2  -0.270  45.10395  58.23499  35.86693   0   0   0
-      3      1   3  -0.510  43.81519  59.54928  37.43995   0   0   0
-      4      1   4   0.090  45.71714  57.34797  36.13434   0   0   0
-      5      1   4   0.090  45.72261  59.13657  35.67007   0   0   0
-      6      1   4   0.090  44.66624  58.09539  34.85538   0   0   0
-      7      1   5  -0.470  43.28193  57.47427  36.91953   0   0   0
-      8      1   6   0.070  42.07157  57.45486  37.62418   0   0   0
-      9      1   1   0.510  42.19985  57.57789  39.12163   0   0   0
-     10      1   3  -0.510  41.88641  58.62251  39.70398   0   0   0
-     11      1   7  -0.180  41.25052  56.15304  37.41811   0   0   0
-     12      1   8   0.000  40.88511  55.94638  35.97460   0   0   0
-     13      1   8  -0.115  41.48305  54.96372  35.11223   0   0   0
-     14      1   8  -0.115  39.74003  56.60996  35.46443   0   0   0
-     15      1   8  -0.115  41.02111  54.75715  33.80764   0   0   0
-     16      1   8  -0.115  39.26180  56.39194  34.12024   0   0   0
-     17      1   8   0.110  39.92330  55.46092  33.27135   0   0   0
-     18      1   9  -0.540  39.48164  55.22919  31.91865   0   0   0
-     19      1  10   0.310  43.60633  56.61693  36.52744   0   0   0
-     20      1   4   0.090  41.49619  58.31145  37.30543   0   0   0
-     21      1   4   0.090  41.88498  55.29476  37.72657   0   0   0
-     22      1   4   0.090  40.30899  56.19690  38.00627   0   0   0
-     23      1  11   0.115  42.31528  54.36176  35.44606   0   0   0
-     24      1  11   0.115  39.26330  57.31216  36.13230   0   0   0
-     25      1  11   0.115  41.62695  54.10606  33.19490   0   0   0
-     26      1  11   0.115  38.42147  56.98236  33.78612   0   0   0
-     27      1  10   0.430  38.78233  55.86217  31.74004   0   0   0
-     28      1   5  -0.470  42.79933  56.56370  39.79000   0   0   0
-     29      1   7  -0.020  42.96709  56.75379  41.28116   0   0   0
-     30      1   1   0.510  43.83019  55.68988  41.92255   0   0   0
-     31      1   3  -0.510  44.98521  55.93104  42.21713   0   0   0
-     32      1  10   0.310  43.13466  55.75696  39.30966   0   0   0
-     33      1   4   0.090  42.04692  56.86721  41.83507   0   0   0
-     34      1   4   0.090  43.52938  57.66324  41.43329   0   0   0
-     35      1   5  -0.470  43.26792  54.43342  42.07043   0   0   0
-     36      1   7  -0.020  43.92411  53.28930  42.63327   0   0   0
-     37      1   1   0.510  43.51012  53.02289  44.10510   0   0   0
-     38      1   3  -0.510  42.35086  53.07863  44.50806   0   0   0
-     39      1  10   0.310  42.28859  54.34993  41.90323   0   0   0
-     40      1   4   0.090  44.98464  53.47473  42.54797   0   0   0
-     41      1   4   0.090  43.49715  52.54787  41.97419   0   0   0
-     42      1   5  -0.470  44.51925  52.64535  44.88133   0   0   0
-     43      1   6   0.070  44.47588  52.35054  46.24397   0   0   0
-     44      1   1   0.510  45.40218  53.34579  46.94730   0   0   0
-     45      1   3  -0.510  45.23520  54.55893  46.92038   0   0   0
-     46      1   7  -0.180  44.77960  50.82831  46.50232   0   0   0
-     47      1   8   0.000  43.72184  49.84551  45.98093   0   0   0
-     48      1   8  -0.115  44.14810  49.00477  44.97195   0   0   0
-     49      1   8  -0.115  42.43499  49.66652  46.53541   0   0   0
-     50      1   8  -0.115  43.26154  48.00434  44.46769   0   0   0
-     51      1   8  -0.115  41.54732  48.79670  45.95416   0   0   0
-     52      1   8  -0.115  41.98220  47.90746  44.95574   0   0   0
-     53      1  10   0.310  45.39510  52.50937  44.42482   0   0   0
-     54      1   4   0.090  43.51312  52.58974  46.67092   0   0   0
-     55      1   4   0.090  44.89709  50.54313  47.56965   0   0   0
-     56      1   4   0.090  45.72096  50.49337  46.01654   0   0   0
-     57      1  11   0.115  45.13573  49.07933  44.54134   0   0   0
-     58      1  11   0.115  42.07869  50.34816  47.29358   0   0   0
-     59      1  11   0.115  43.47793  47.29281  43.68456   0   0   0
-     60      1  11   0.115  40.52625  48.76134  46.30425   0   0   0
-     61      1  11   0.115  41.35446  47.13287  44.54059   0   0   0
-     62      1   5  -0.470  46.41448  52.86278  47.68291   0   0   0
-     63      1   6   0.070  47.25136  53.68184  48.51163   0   0   0
-     64      1   1   0.510  48.33905  54.40097  47.73886   0   0   0
-     65      1   3  -0.510  49.27132  53.85220  47.16549   0   0   0
-     66      1   7  -0.180  47.88329  52.75681  49.60227   0   0   0
-     67      1   7  -0.140  48.82515  53.51102  50.61578   0   0   0
-     68      1  12  -0.090  48.12492  55.00373  51.43039   0   0   0
-     69      1   2  -0.220  47.70783  54.12980  53.04072   0   0   0
-     70      1  10   0.310  46.67199  51.90088  47.73231   0   0   0
-     71      1   4   0.090  46.64593  54.43552  48.99310   0   0   0
-     72      1   4   0.090  48.41361  51.90817  49.11968   0   0   0
-     73      1   4   0.090  47.08748  52.35196  50.26341   0   0   0
-     74      1   4   0.090  49.16067  52.81305  51.41238   0   0   0
-     75      1   4   0.090  49.73705  53.67062  50.00155   0   0   0
-     76      1   4   0.090  47.18593  54.84215  53.71488   0   0   0
-     77      1   4   0.090  48.69939  53.91624  53.49408   0   0   0
-     78      1   4   0.090  47.19749  53.18294  52.76264   0   0   0
-     79      1   5  -0.470  48.34472  55.71775  47.80498   0   0   0
-     80      1   2  -0.110  49.37792  56.51754  47.29492   0   0   0
-     81      1  10   0.310  47.51777  56.11617  48.19410   0   0   0
-     82      1   4   0.090  50.41495  56.13038  47.38980   0   0   0
-     83      1   4   0.090  49.23515  57.51193  47.76940   0   0   0
-     84      1   4   0.090  49.28612  56.52094  46.18773   0   0   0
-     85      2  13  -0.834  52.28049  45.72878  41.48140  -1   0   1
-     86      2  14   0.417  51.97210  46.07066  40.64218  -1   0   1
-     87      2  14   0.417  52.43689  44.79855  41.31868  -1   0   1
-     88      3  13  -0.834  43.84472  45.66062  47.17660  -2  -1  -1
-     89      3  14   0.417  43.42120  44.88337  46.81226  -2  -1  -1
-     90      3  14   0.417  44.31099  46.04907  46.43636  -2  -1  -1
-     91      4  13  -0.834  51.27805  50.25403  54.67397   0   0  -1
-     92      4  14   0.417  50.81295  50.23728  53.83753   0   0  -1
-     93      4  14   0.417  52.00273  49.63953  54.55795   0   0  -1
-     94      5  13  -0.834  44.71976  53.72011  56.43834  -1   0  -1
-     95      5  14   0.417  44.56050  53.84218  55.50241  -1   0  -1
-     96      5  14   0.417  44.91937  52.78829  56.52828  -1   0  -1
-     97      6  13  -0.834  37.07074  62.07204  53.35752  -1  -1  -1
-     98      6  14   0.417  64.17057  61.77089  52.49043  -2  -1  -1
-     99      6  14   0.417  37.90147  62.52273  53.20573  -1  -1  -1
-    100      7  13  -0.834  38.31817  66.10834  49.17406   0  -1   0
-    101      7  14   0.417  37.39300  65.93985  48.99534   0  -1   0
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-   1003    308  13  -0.834  58.35337  46.83622  34.81712   0   0   1
-   1004    308  14   0.417  57.63221  46.22391  34.67141   0   0   1
-   1005    308  14   0.417  57.97297  47.69883  34.65146   0   0   1
-   1006    309  13  -0.834  38.79812  57.92803  48.26323   1  -2  -1
-   1007    309  14   0.417  38.67444  56.98130  48.33141   1  -2  -1
-   1008    309  14   0.417  39.70990  58.06987  48.51776   1  -2  -1
-   1009    310  13  -0.834  42.15963  57.96891  45.03230   1   0   0
-   1010    310  14   0.417  42.11698  57.98663  45.98839   1   0   0
-   1011    310  14   0.417  41.83611  57.10021  44.79371   1   0   0
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-   1013    311  14   0.417  55.26386  53.77738  36.57890   0  -1   0
-   1014    311  14   0.417  55.36463  55.06457  37.36939   0  -1   0
-   1015    312  13  -0.834  58.64573  63.28550  41.10609  -1  -2  -1
-   1016    312  14   0.417  58.98147  62.66636  41.75429  -1  -2  -1
-   1017    312  14   0.417  57.90273  62.83419  40.70545  -1  -2  -1
-   1018    313  13  -0.834  49.96498  59.98797  42.54359   0  -1   0
-   1019    313  14   0.417  50.57886  60.48612  42.00390   0  -1   0
-   1020    313  14   0.417  49.10600  60.17526  42.16501   0  -1   0
-   1021    314  13  -0.834  57.54750  44.35075  52.12722  -1  -1  -1
-   1022    314  14   0.417  57.86221  43.84739  51.37633  -1  -1  -1
-   1023    314  14   0.417  56.76423  44.79718  51.80558  -1  -1  -1
-   1024    315  13  -0.834  58.07892  59.46258  41.31930   1  -1   0
-   1025    315  14   0.417  58.27344  60.10968  41.99729   1  -1   0
-   1026    315  14   0.417  57.80524  59.98199  40.56328   1  -1   0
-   1027    316  13  -0.834  42.21869  44.49848  55.65511   2   1   0
-   1028    316  14   0.417  42.77458  44.78017  56.38166   2   1   0
-   1029    316  14   0.417  42.83052  44.15513  55.00395   2   1   0
-   1030    317  13  -0.834  56.38334  63.45614  43.52622  -1  -1   0
-   1031    317  14   0.417  55.66283  63.62998  42.92052  -1  -1   0
-   1032    317  14   0.417  56.48976  64.27319  44.01338  -1  -1   0
-   1033    318  13  -0.834  43.21354  46.04700  52.52965   1   1   0
-   1034    318  14   0.417  43.24360  45.09879  52.40226   1   1   0
-   1035    318  14   0.417  43.99839  46.37328  52.08943   1   1   0
-   1036    319  13  -0.834  55.96174  45.94863  35.39660  -1   0   1
-   1037    319  14   0.417  55.64687  46.44680  36.15088  -1   0   1
-   1038    319  14   0.417  55.28305  46.06527  34.73174  -1   0   1
-   1039    320  13  -0.834  47.36406  54.82690  34.84439  -1  -1   2
-   1040    320  14   0.417  47.90093  54.86776  34.05295  -1  -1   2
-   1041    320  14   0.417  47.23152  53.89118  34.99640  -1  -1   2
-   1042    321  13  -0.834  49.62685  50.00229  45.27362   1   0  -2
-   1043    321  14   0.417  49.70876  49.05477  45.38192   1   0  -2
-   1044    321  14   0.417  49.82566  50.15634  44.35005   1   0  -2
-   1045    322  13  -0.834  49.58249  46.02940  55.43310  -1   0  -2
-   1046    322  14   0.417  49.10378  46.80060  55.12924  -1   0  -2
-   1047    322  14   0.417  49.31802  45.92761  56.34739  -1   0  -2
-   1048    323  13  -0.834  51.72150  51.53491  51.55558   0  -1  -1
-   1049    323  14   0.417  51.50292  52.17946  50.88251   0  -1  -1
-   1050    323  14   0.417  52.14568  52.04382  52.24646   0  -1  -1
-   1051    324  13  -0.834  37.98107  56.66338  52.98024   0   1   0
-   1052    324  14   0.417  37.64467  57.53823  52.78607   0   1   0
-   1053    324  14   0.417  38.15999  56.27913  52.12200   0   1   0
-   1054    325  13  -0.834  59.20226  51.55233  53.16877  -1   1   0
-   1055    325  14   0.417  59.68851  51.88535  53.92302  -1   1   0
-   1056    325  14   0.417  58.63621  50.87031  53.53025  -1   1   0
-   1057    326  13  -0.834  45.75783  63.62117  39.24032   1   1  -1
-   1058    326  14   0.417  46.25179  64.38626  39.53508   1   1  -1
-   1059    326  14   0.417  44.85376  63.80686  39.49409   1   1  -1
-   1060    327  13  -0.834  58.00953  52.38584  37.67148  -1   1   1
-   1061    327  14   0.417  58.24242  51.47235  37.50553  -1   1   1
-   1062    327  14   0.417  57.26453  52.33853  38.27062  -1   1   1
-   1063    328  13  -0.834  50.62838  66.20855  42.36072   0   0  -1
-   1064    328  14   0.417  51.45434  66.68250  42.45770   0   0  -1
-   1065    328  14   0.417  49.99531  66.87945  42.10506   0   0  -1
-   1066    329  13  -0.834  53.69444  52.39171  45.41982   1   0   0
-   1067    329  14   0.417  53.84961  51.45739  45.55855   1   0   0
-   1068    329  14   0.417  52.75879  52.45359  45.22750   1   0   0
-   1069    330  13  -0.834  38.34038  60.92162  30.12773   2   0   0
-   1070    330  14   0.417  39.08908  61.47644  29.90887   2   0   0
-   1071    330  14   0.417  38.64185  60.39196  30.86585   2   0   0
-   1072    331  13  -0.834  48.03336  64.84935  43.13262  -1   0  -2
-   1073    331  14   0.417  48.90813  65.00919  43.48682  -1   0  -2
-   1074    331  14   0.417  47.46214  65.43367  43.63114  -1   0  -2
-   1075    332  13  -0.834  39.68760  66.88962  36.60665   2   0   0
-   1076    332  14   0.417  38.74743  66.72116  36.66944   2   0   0
-   1077    332  14   0.417  40.05009  66.08888  36.22764   2   0   0
-   1078    333  13  -0.834  51.94118  65.49897  51.83197   0  -1  -2
-   1079    333  14   0.417  52.71282  65.06165  51.47204   0  -1  -2
-   1080    333  14   0.417  51.22446  64.88225  51.68297   0  -1  -2
-   1081    334  13  -0.834  43.33066  57.53264  55.09930  -1   0  -2
-   1082    334  14   0.417  43.05496  56.76932  54.59178  -1   0  -2
-   1083    334  14   0.417  44.28179  57.55937  54.99503  -1   0  -2
-   1084    335  13  -0.834  47.70128  45.69178  52.17773  -1   3  -1
-   1085    335  14   0.417  47.54566  44.86273  52.63016  -1   3  -1
-   1086    335  14   0.417  48.58530  45.94693  52.44163  -1   3  -1
-   1087    336  13  -0.834  58.71603  41.81571  40.73899  -1   0   0
-   1088    336  14   0.417  57.77048  41.84330  40.88539  -1   0   0
-   1089    336  14   0.417  58.81275  41.43332  39.86682  -1   0   0
-   1090    337  13  -0.834  57.56034  60.98533  43.60766   0  -1   0
-   1091    337  14   0.417  56.67639  60.61816  43.59917   0  -1   0
-   1092    337  14   0.417  57.42830  61.92611  43.72486   0  -1   0
-   1093    338  13  -0.834  44.68088  65.08579  34.27880  -1   0   2
-   1094    338  14   0.417  45.54678  65.09564  34.68668  -1   0   2
-   1095    338  14   0.417  44.45037  64.15818  34.22739  -1   0   2
-   1096    339  13  -0.834  54.98236  48.04093  42.26075   0   0   0
-   1097    339  14   0.417  55.16505  47.86552  43.18384   0   0   0
-   1098    339  14   0.417  55.70493  48.59999  41.97513   0   0   0
-   1099    340  13  -0.834  60.57099  56.88773  56.53671   0   0   1
-   1100    340  14   0.417  60.67151  56.21616  29.83998   0   0   2
-   1101    340  14   0.417  61.34465  56.78824  55.98192   0   0   1
-   1102    341  13  -0.834  48.05045  49.69974  47.93542  -1   0   0
-   1103    341  14   0.417  48.70922  49.23613  48.45249  -1   0   0
-   1104    341  14   0.417  48.26410  49.48583  47.02721  -1   0   0
-   1105    342  13  -0.834  40.63207  55.77589  49.21695   1   0  -1
-   1106    342  14   0.417  40.84917  56.26844  50.00847   1   0  -1
-   1107    342  14   0.417  41.40772  55.85904  48.66226   1   0  -1
-   1108    343  13  -0.834  61.66015  42.71355  39.91223   0   0   0
-   1109    343  14   0.417  61.87748  41.86774  40.30419   0   0   0
-   1110    343  14   0.417  61.98864  42.65380  39.01514   0   0   0
-   1111    344  13  -0.834  38.52157  65.12766  57.04010   0  -1  -1
-   1112    344  14   0.417  38.04157  64.32142  56.85084   0  -1  -1
-   1113    344  14   0.417  39.36310  65.01535  56.59799   0  -1  -1
-   1114    345  13  -0.834  54.26556  44.72348  38.61852  -1   0   0
-   1115    345  14   0.417  54.65781  45.53245  38.94708  -1   0   0
-   1116    345  14   0.417  54.97105  44.29396  38.13473  -1   0   0
-   1117    346  13  -0.834  55.38993  55.61246  43.96322  -1   0   1
-   1118    346  14   0.417  54.74535  54.99107  43.62461  -1   0   1
-   1119    346  14   0.417  55.11835  55.77119  44.86726  -1   0   1
-   1120    347  13  -0.834  56.42023  55.00369  50.06211  -1  -1   0
-   1121    347  14   0.417  55.77599  55.59187  50.45611  -1  -1   0
-   1122    347  14   0.417  56.93756  54.68448  50.80151  -1  -1   0
-   1123    348  13  -0.834  45.79495  66.88952  36.56670   1   1  -1
-   1124    348  14   0.417  45.28578  66.71904  35.77429   1   1  -1
-   1125    348  14   0.417  46.57709  67.34552  36.25591   1   1  -1
-   1126    349  13  -0.834  62.75278  45.54084  32.23733   0   0   0
-   1127    349  14   0.417  62.61586  44.79986  31.64705   0   0   0
-   1128    349  14   0.417  62.96974  45.14017  33.07913   0   0   0
-   1129    350  13  -0.834  57.50625  65.62986  39.74454   0   0   0
-   1130    350  14   0.417  57.73342  64.85584  40.25983   0   0   0
-   1131    350  14   0.417  57.07082  66.21286  40.36642   0   0   0
-   1132    351  13  -0.834  55.96293  62.10636  50.17062   0   1  -1
-   1133    351  14   0.417  56.24333  61.70901  50.99507   0   1  -1
-   1134    351  14   0.417  56.67888  62.69531  49.93234   0   1  -1
-   1135    352  13  -0.834  37.45010  41.11856  53.00894   0   0   0
-   1136    352  14   0.417  37.99062  41.49514  53.70339   0   0   0
-   1137    352  14   0.417  37.83337  41.45341  52.19826   0   0   0
-   1138    353  13  -0.834  40.59344  47.85232  38.52244   1   0   1
-   1139    353  14   0.417  41.31256  47.71502  37.90580   1   0   1
-   1140    353  14   0.417  40.21612  48.69426  38.26747   1   0   1
-   1141    354  13  -0.834  60.77214  62.31711  30.33695   0   2  -1
-   1142    354  14   0.417  59.83662  62.43212  30.17023   0   2  -1
-   1143    354  14   0.417  60.97856  61.45964  29.96496   0   2  -1
-   1144    355  13  -0.834  47.83829  64.26042  48.43592   0   1  -1
-   1145    355  14   0.417  47.12209  64.85952  48.22523   0   1  -1
-   1146    355  14   0.417  47.44823  63.38856  48.37295   0   1  -1
-   1147    356  13  -0.834  38.69679  45.31108  42.13672   1   1   0
-   1148    356  14   0.417  39.20464  45.52138  41.35308   1   1   0
-   1149    356  14   0.417  37.90440  44.89009  41.80335   1   1   0
-   1150    357  13  -0.834  38.90832  47.67164  52.69089   0   1   0
-   1151    357  14   0.417  39.51269  48.14149  53.26554   0   1   0
-   1152    357  14   0.417  38.42834  48.36117  52.23218   0   1   0
-   1153    358  13  -0.834  45.13879  48.98199  29.96256   0   2   1
-   1154    358  14   0.417  44.63649  48.48457  30.60794   0   2   1
-   1155    358  14   0.417  44.70163  48.80464  56.50106   0   2   0
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-   1157    359  14   0.417  54.71436  57.34891  55.17486   1   1  -1
-   1158    359  14   0.417  55.60599  58.07122  54.18735   1   1  -1
-   1159    360  13  -0.834  40.77006  67.09387  46.34204   0   0   1
-   1160    360  14   0.417  40.91087  66.51539  47.09156   0   0   1
-   1161    360  14   0.417  41.47386  67.73986  46.40192   0   0   1
-   1162    361  13  -0.834  53.75960  49.21723  54.03526   1   0  -1
-   1163    361  14   0.417  54.17778  50.07537  53.96484   1   0  -1
-   1164    361  14   0.417  54.18187  48.68822  53.35846   1   0  -1
-   1165    362  13  -0.834  46.41755  62.84035  30.52059   0   0   1
-   1166    362  14   0.417  46.37357  61.90548  30.72136   0   0   1
-   1167    362  14   0.417  46.76359  62.87829  57.00030   0   0   0
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-   1172    364  14   0.417  51.62853  42.02025  46.51928   0  -1  -1
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-   1175    365  14   0.417  39.89820  47.61495  48.55824   3  -2   1
-   1176    365  14   0.417  40.87520  46.72352  49.29493   3  -2   1
-   1177    366  13  -0.834  56.56957  65.78976  45.32589   0  -2  -1
-   1178    366  14   0.417  56.86196  65.56407  46.20896   0  -2  -1
-   1179    366  14   0.417  57.34222  66.16870  44.90678   0  -2  -1
-   1180    367  13  -0.834  38.37373  47.63723  43.98242   2   0   0
-   1181    367  14   0.417  38.78516  47.21384  44.73589   2   0   0
-   1182    367  14   0.417  38.73588  47.18051  43.22315   2   0   0
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-   1184    368  14   0.417  44.73771  49.39892  40.51002  -1   0  -2
-   1185    368  14   0.417  45.90701  48.47357  40.77155  -1   0  -2
-   1186    369  13  -0.834  53.93830  54.76570  31.99728   0  -1   0
-   1187    369  14   0.417  53.94849  55.50033  32.61083   0  -1   0
-   1188    369  14   0.417  53.13070  54.29402  32.20107   0  -1   0
-   1189    370  13  -0.834  58.79125  64.07093  37.97498  -1  -1  -2
-   1190    370  14   0.417  58.48296  64.72380  38.60343  -1  -1  -2
-   1191    370  14   0.417  58.20942  64.16977  37.22136  -1  -1  -2
-   1192    371  13  -0.834  51.76123  61.42281  40.82794   0  -1   0
-   1193    371  14   0.417  52.69114  61.24136  40.69160   0  -1   0
-   1194    371  14   0.417  51.74755  62.21395  41.36660   0  -1   0
-   1195    372  13  -0.834  44.28377  63.70509  53.71234  -1  -2  -1
-   1196    372  14   0.417  44.98211  64.35001  53.59994  -1  -2  -1
-   1197    372  14   0.417  43.75271  63.78587  52.92008  -1  -2  -1
-   1198    373  13  -0.834  61.50835  48.76378  34.91047   0   0  -1
-   1199    373  14   0.417  61.23254  49.09753  34.05678   0   0  -1
-   1200    373  14   0.417  61.51672  49.53447  35.47812   0   0  -1
-   1201    374  13  -0.834  61.51337  41.63477  44.26291  -1  -1   0
-   1202    374  14   0.417  62.42662  41.58544  44.54543  -1  -1   0
-   1203    374  14   0.417  61.34749  68.16405  43.83907  -1  -2   0
-   1204    375  13  -0.834  57.73267  43.39213  33.64792   0  -1   0
-   1205    375  14   0.417  58.46456  43.28438  34.25535   0  -1   0
-   1206    375  14   0.417  58.09278  43.15396  32.79362   0  -1   0
-   1207    376  13  -0.834  63.51473  49.31549  51.59705  -1   1  -1
-   1208    376  14   0.417  63.13045  49.03534  50.76631  -1   1  -1
-   1209    376  14   0.417  62.84038  49.86142  52.00137  -1   1  -1
-   1210    377  13  -0.834  58.21462  44.79010  54.73553  -1  -1  -1
-   1211    377  14   0.417  58.08068  43.94884  55.17209  -1  -1  -1
-   1212    377  14   0.417  57.81645  44.67856  53.87224  -1  -1  -1
-   1213    378  13  -0.834  57.08090  55.14561  52.86183   0  -2   1
-   1214    378  14   0.417  57.05215  55.46811  53.76261   0  -2   1
-   1215    378  14   0.417  57.69965  54.41575  52.88786   0  -2   1
-   1216    379  13  -0.834  60.83502  54.45436  45.82182   1   0  -1
-   1217    379  14   0.417  61.05342  55.38616  45.83857   1   0  -1
-   1218    379  14   0.417  60.79443  54.20077  46.74392   1   0  -1
-   1219    380  13  -0.834  60.86442  48.23162  37.95658   0   0   2
-   1220    380  14   0.417  61.77710  48.43881  37.75572   0   0   2
-   1221    380  14   0.417  60.87611  47.30540  38.19788   0   0   2
-   1222    381  13  -0.834  43.21478  43.26953  44.97859   2   1  -1
-   1223    381  14   0.417  42.50778  42.78849  44.54850   2   1  -1
-   1224    381  14   0.417  43.42173  42.74895  45.75474   2   1  -1
-   1225    382  13  -0.834  39.01904  49.57571  48.28198   1  -1  -1
-   1226    382  14   0.417  38.68877  49.32064  47.42052   1  -1  -1
-   1227    382  14   0.417  38.42357  50.26661  48.57234   1  -1  -1
-   1228    383  13  -0.834  47.20253  45.34580  30.26781   0   0   1
-   1229    383  14   0.417  47.05738  44.40526  30.16508   0   0   1
-   1230    383  14   0.417  46.80592  45.73631  56.86044   0   0   0
-   1231    384  13  -0.834  44.57742  55.88746  33.53830   0  -1   0
-   1232    384  14   0.417  45.13093  56.49768  33.05096   0  -1   0
-   1233    384  14   0.417  44.41092  55.17196  32.92464   0  -1   0
-   1234    385  13  -0.834  42.17091  64.36626  51.74369   1   0   0
-   1235    385  14   0.417  41.78583  65.24128  51.69570   1   0   0
-   1236    385  14   0.417  41.41926  63.77568  51.79343   1   0   0
-   1237    386  13  -0.834  43.82615  43.47821  52.97551   0   0   0
-   1238    386  14   0.417  43.64099  42.56407  52.76025   0   0   0
-   1239    386  14   0.417  44.58924  43.43914  53.55207   0   0   0
-   1240    387  13  -0.834  63.58286  63.91035  38.47173   0  -1  -1
-   1241    387  14   0.417  64.14591  63.71296  39.22023   0  -1  -1
-   1242    387  14   0.417  62.70901  64.01191  38.84896   0  -1  -1
-   1243    388  13  -0.834  57.85225  42.19019  46.82252   1   1  -2
-   1244    388  14   0.417  57.61712  42.29475  47.74450   1   1  -2
-   1245    388  14   0.417  57.29406  42.81537  46.36013   1   1  -2
-   1246    389  13  -0.834  57.90802  64.30101  52.26362   1   0   1
-   1247    389  14   0.417  58.43907  64.81717  52.87010   1   0   1
-   1248    389  14   0.417  58.54387  63.78888  51.76396   1   0   1
-   1249    390  13  -0.834  53.18379  66.68791  54.05156   1  -2   0
-   1250    390  14   0.417  52.23394  66.79510  54.00115   1  -2   0
-   1251    390  14   0.417  53.33447  65.77140  53.82015   1  -2   0
-   1252    391  13  -0.834  56.95394  68.26036  36.42711  -1   1   1
-   1253    391  14   0.417  56.91362  41.83232  36.58445  -1   2   1
-   1254    391  14   0.417  57.79173  67.98998  36.80292  -1   1   1
-   1255    392  13  -0.834  64.19252  44.20158  54.88143   0   0   0
-   1256    392  14   0.417  64.09322  45.07899  54.51194   0   0   0
-   1257    392  14   0.417  63.39239  43.74201  54.62684   0   0   0
-   1258    393  13  -0.834  63.10536  65.42626  48.53464   0   0   0
-   1259    393  14   0.417  62.79665  64.63036  48.10166   0   0   0
-   1260    393  14   0.417  62.77768  65.35429  49.43112   0   0   0
-   1261    394  13  -0.834  49.28836  66.20367  32.27628   1  -1   0
-   1262    394  14   0.417  49.46858  65.88738  33.16155   1  -1   0
-   1263    394  14   0.417  49.29197  65.41476  31.73420   1  -1   0
-   1264    395  13  -0.834  46.11216  66.09570  44.77896   0  -1   0
-   1265    395  14   0.417  45.90309  66.07762  45.71287   0  -1   0
-   1266    395  14   0.417  45.36137  65.67813  44.35683   0  -1   0
-   1267    396  13  -0.834  41.43943  50.30026  52.32584   1   0   0
-   1268    396  14   0.417  41.39866  49.93140  51.44351   1   0   0
-   1269    396  14   0.417  40.92759  49.69528  52.86275   1   0   0
-   1270    397  13  -0.834  54.69177  57.80859  32.50623   0  -1  -1
-   1271    397  14   0.417  53.99890  57.66594  31.86139   0  -1  -1
-   1272    397  14   0.417  54.37599  57.37325  33.29806   0  -1  -1
-   1273    398  13  -0.834  43.56781  46.79065  37.17838   0   1   0
-   1274    398  14   0.417  43.18325  46.24795  36.49004   0   1   0
-   1275    398  14   0.417  44.03819  46.17194  37.73711   0   1   0
-   1276    399  13  -0.834  55.33436  45.90772  50.69068  -1   0   0
-   1277    399  14   0.417  55.55455  46.77982  51.01809  -1   0   0
-   1278    399  14   0.417  55.09425  46.04877  49.77488  -1   0   0
-   1279    400  13  -0.834  56.15383  51.87018  43.92178  -1   0   1
-   1280    400  14   0.417  55.25073  52.12373  44.11256  -1   0   1
-   1281    400  14   0.417  56.65027  52.68628  43.98319  -1   0   1
-   1282    401  13  -0.834  62.38946  50.01240  45.94802   0   1  -2
-   1283    401  14   0.417  62.43815  50.07607  44.99418   0   1  -2
-   1284    401  14   0.417  61.47369  50.19932  46.15457   0   1  -2
-   1285    402  13  -0.834  53.60920  58.35575  46.37412   0   0   1
-   1286    402  14   0.417  53.25556  59.03071  45.79481   0   0   1
-   1287    402  14   0.417  53.24753  57.53627  46.03666   0   0   1
-   1288    403  13  -0.834  43.13375  42.07203  50.04429   1   0   0
-   1289    403  14   0.417  43.76099  42.76922  49.85267   1   0   0
-   1290    403  14   0.417  42.35437  42.53016  50.35879   1   0   0
-   1291    404  13  -0.834  47.41498  59.41146  52.77687  -1  -1   0
-   1292    404  14   0.417  47.81303  59.83868  53.53534  -1  -1   0
-   1293    404  14   0.417  48.01011  59.60512  52.05261  -1  -1   0
-   1294    405  13  -0.834  63.75607  47.28104  38.80571   0   2  -1
-   1295    405  14   0.417  63.78573  48.20840  38.57042   0   2  -1
-   1296    405  14   0.417  37.08655  47.17376  39.44769   1   2  -1
-   1297    406  13  -0.834  46.67594  56.20863  44.42866   1   1   0
-   1298    406  14   0.417  45.82140  56.15280  44.00100   1   1   0
-   1299    406  14   0.417  46.48292  56.12468  45.36243   1   1   0
-   1300    407  13  -0.834  62.54251  68.21194  54.20445   0  -1   1
-   1301    407  14   0.417  63.31640  41.15490  53.73696   0   0   1
-   1302    407  14   0.417  62.78865  67.34176  54.51819   0  -1   1
-   1303    408  13  -0.834  60.27010  54.96049  39.87633   0   0   0
-   1304    408  14   0.417  59.62959  55.67175  39.88547   0   0   0
-   1305    408  14   0.417  61.04761  55.33233  40.29281   0   0   0
-   1306    409  13  -0.834  40.02595  44.30132  44.29580   0  -2   0
-   1307    409  14   0.417  39.70595  44.75009  45.07839   0  -2   0
-   1308    409  14   0.417  39.56836  44.72725  43.57092   0  -2   0
-   1309    410  13  -0.834  54.20011  41.08252  35.61017   0   1   0
-   1310    410  14   0.417  55.10396  68.23613  35.83794   0   0   0
-   1311    410  14   0.417  54.27044  41.57221  34.79072   0   1   0
-   1312    411  13  -0.834  60.64478  45.93023  50.84376   1   1  -1
-   1313    411  14   0.417  60.80088  46.54647  51.55941   1   1  -1
-   1314    411  14   0.417  61.20574  46.24077  50.13303   1   1  -1
-   1315    412  13  -0.834  44.55137  44.47403  38.16771   1   0  -1
-   1316    412  14   0.417  45.28189  43.86333  38.26597   1   0  -1
-   1317    412  14   0.417  43.77025  43.93754  38.30281   1   0  -1
-   1318    413  13  -0.834  58.08933  62.76987  30.45191   1  -1   0
-   1319    413  14   0.417  57.64138  63.31997  29.80927   1  -1   0
-   1320    413  14   0.417  57.43674  62.11708  30.70545   1  -1   0
-   1321    414  13  -0.834  55.65273  56.71117  38.74877   1   0   1
-   1322    414  14   0.417  56.53260  56.59636  39.10779   1   0   1
-   1323    414  14   0.417  55.14964  55.98047  39.10825   1   0   1
-   1324    415  13  -0.834  55.50009  51.16952  38.77962   0   0   0
-   1325    415  14   0.417  54.95350  51.23711  37.99672   0   0   0
-   1326    415  14   0.417  55.53220  50.23190  38.96963   0   0   0
-   1327    416  13  -0.834  47.64702  52.79911  31.71446   0  -1   0
-   1328    416  14   0.417  48.52504  53.09556  31.47481   0  -1   0
-   1329    416  14   0.417  47.06032  53.44853  31.32681   0  -1   0
-   1330    417  13  -0.834  49.26727  42.35880  39.18566   1   1  -2
-   1331    417  14   0.417  50.02784  42.93912  39.15429   1   1  -2
-   1332    417  14   0.417  49.46495  41.74196  39.89040   1   1  -2
-   1333    418  13  -0.834  47.22542  64.65021  35.82232   1  -1   0
-   1334    418  14   0.417  46.76114  65.20346  36.45050   1  -1   0
-   1335    418  14   0.417  47.98585  65.16966  35.56120   1  -1   0
-   1336    419  13  -0.834  58.53686  56.85468  40.78587   1   1   0
-   1337    419  14   0.417  58.45283  56.63469  41.71365   1   1   0
-   1338    419  14   0.417  58.36285  57.79507  40.74550   1   1   0
-   1339    420  13  -0.834  50.09436  46.17981  48.16619  -1  -1  -2
-   1340    420  14   0.417  50.67249  45.42897  48.30138  -1  -1  -2
-   1341    420  14   0.417  50.49629  46.88624  48.67183  -1  -1  -2
-   1342    421  13  -0.834  42.30297  57.95379  33.48633   0  -1   1
-   1343    421  14   0.417  41.56921  57.39445  33.23136   0  -1   1
-   1344    421  14   0.417  43.00718  57.34235  33.70193   0  -1   1
-   1345    422  13  -0.834  45.76518  43.79811  54.82490   0  -1   0
-   1346    422  14   0.417  46.45133  43.55343  54.20397   0  -1   0
-   1347    422  14   0.417  45.87205  43.18693  55.55379   0  -1   0
-   1348    423  13  -0.834  59.33326  61.34125  37.96927  -1  -1   1
-   1349    423  14   0.417  59.29007  62.29004  38.08827  -1  -1   1
-   1350    423  14   0.417  59.90006  61.03609  38.67769  -1  -1   1
-   1351    424  13  -0.834  40.95662  63.48104  42.72192   1  -1   0
-   1352    424  14   0.417  40.33618  63.69074  42.02383   1  -1   0
-   1353    424  14   0.417  41.73946  63.17568  42.26346   1  -1   0
-   1354    425  13  -0.834  38.13662  59.25720  46.08402   1  -1  -1
-   1355    425  14   0.417  38.31499  59.03616  46.99811   1  -1  -1
-   1356    425  14   0.417  38.55502  58.55783  45.58196   1  -1  -1
-   1357    426  13  -0.834  48.88681  66.85051  54.82298   1  -2   0
-   1358    426  14   0.417  49.16879  67.45078  54.13275   1  -2   0
-   1359    426  14   0.417  49.42353  66.06836  54.69484   1  -2   0
-   1360    427  13  -0.834  45.88049  57.05477  48.46508   0   0  -1
-   1361    427  14   0.417  45.73709  57.90911  48.05793   0   0  -1
-   1362    427  14   0.417  45.83791  57.22701  49.40569   0   0  -1
-   1363    428  13  -0.834  39.37333  50.31613  37.93447   0   1   0
-   1364    428  14   0.417  39.11456  50.97624  37.29140   0   1   0
-   1365    428  14   0.417  38.97424  50.60960  38.75352   0   1   0
-   1366    429  13  -0.834  37.89753  62.82745  47.39297   0  -1   0
-   1367    429  14   0.417  38.39122  62.78202  46.57414   0  -1   0
-   1368    429  14   0.417  37.01605  63.08963  47.12747   0  -1   0
-   1369    430  13  -0.834  43.16514  41.31420  47.01379   0   1   0
-   1370    430  14   0.417  42.71409  41.22965  47.85382   0   1   0
-   1371    430  14   0.417  44.05112  68.36565  47.18386   0   0   0
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-   1373    431  14   0.417  46.12350  42.65285  42.24573   1   0   0
-   1374    431  14   0.417  47.53228  43.19970  42.15516   1   0   0
-   1375    432  13  -0.834  55.35894  54.15040  46.85340   0  -1   0
-   1376    432  14   0.417  54.76544  53.43667  46.61975   0  -1   0
-   1377    432  14   0.417  56.17133  53.71318  47.10853   0  -1   0
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-   1379    433  14   0.417  46.53490  56.00706  38.63987  -1  -2   1
-   1380    433  14   0.417  47.07459  54.61953  38.91449  -1  -2   1
-   1381    434  13  -0.834  57.16336  58.62297  32.33349  -1   0   2
-   1382    434  14   0.417  57.63330  57.80350  32.48798  -1   0   2
-   1383    434  14   0.417  56.24209  58.36680  32.29014  -1   0   2
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-   1385    435  14   0.417  37.24274  47.21497  55.48268   0   1  -1
-   1386    435  14   0.417  37.36000  46.89905  56.95860   0   1  -1
-   1387    436  13  -0.834  48.77030  41.06015  29.86683   2   1   0
-   1388    436  14   0.417  48.81141  67.97117  56.39997   2   0  -1
-   1389    436  14   0.417  49.05230  67.78232  30.51123   2   0   0
-   1390    437  13  -0.834  49.10149  56.15638  36.66346   0   0   1
-   1391    437  14   0.417  48.50786  55.61659  36.14146   0   0   1
-   1392    437  14   0.417  48.61812  56.33305  37.47053   0   0   1
-   1393    438  13  -0.834  58.15731  59.39698  29.96092   0  -1   1
-   1394    438  14   0.417  58.20240  59.10993  30.87296   0  -1   1
-   1395    438  14   0.417  57.30076  59.81721  29.88367   0  -1   1
-   1396    439  13  -0.834  59.37068  41.03089  37.87324   1   0   0
-   1397    439  14   0.417  59.56889  41.95335  37.71194   1   0   0
-   1398    439  14   0.417  60.22643  67.97433  37.90167   1  -1   0
-   1399    440  13  -0.834  38.32241  55.03397  50.58952   1   0   0
-   1400    440  14   0.417  38.22793  54.19584  50.13692   1   0   0
-   1401    440  14   0.417  39.21785  55.31153  50.39614   1   0   0
-   1402    441  13  -0.834  36.94673  59.01778  33.00159   1  -1   2
-   1403    441  14   0.417  36.95260  59.97305  32.94091   1  -1   2
-   1404    441  14   0.417  63.71798  58.82680  33.72245   0  -1   2
-   1405    442  13  -0.834  62.50746  54.84239  54.03343   0  -1   0
-   1406    442  14   0.417  61.69710  54.35984  54.19681   0  -1   0
-   1407    442  14   0.417  63.09119  54.20097  53.62833   0  -1   0
-   1408    443  13  -0.834  40.59690  62.80012  38.69405   1  -1   1
-   1409    443  14   0.417  41.53881  62.90970  38.82458   1  -1   1
-   1410    443  14   0.417  40.36980  62.03187  39.21794   1  -1   1
-   1411    444  13  -0.834  37.67477  67.71471  42.59127   0  -1  -1
-   1412    444  14   0.417  38.12213  68.13627  41.85751   0  -1  -1
-   1413    444  14   0.417  38.28279  67.03643  42.88534   0  -1  -1
-   1414    445  13  -0.834  42.73681  50.65782  33.30839   1   1   0
-   1415    445  14   0.417  42.84587  51.15085  34.12157   1   1   0
-   1416    445  14   0.417  42.32631  51.27747  32.70527   1   1   0
-   1417    446  13  -0.834  37.13349  57.05842  55.81927   0   0   0
-   1418    446  14   0.417  37.95375  57.53453  55.68979   0   0   0
-   1419    446  14   0.417  36.99014  56.59807  54.99236   0   0   0
-   1420    447  13  -0.834  61.08039  63.50929  36.52096  -1   0   0
-   1421    447  14   0.417  60.44389  63.87414  37.13579  -1   0   0
-   1422    447  14   0.417  61.70642  63.04107  37.07331  -1   0   0
-   1423    448  13  -0.834  57.12289  46.04019  38.75954   0   0   0
-   1424    448  14   0.417  56.81351  45.55997  39.52760   0   0   0
-   1425    448  14   0.417  57.99543  45.68504  38.58988   0   0   0
-   1426    449  13  -0.834  45.45003  49.45347  49.54397   0   0  -1
-   1427    449  14   0.417  45.96611  49.34591  48.74502   0   0  -1
-   1428    449  14   0.417  46.09930  49.60861  50.22999   0   0  -1
-   1429    450  13  -0.834  37.77009  64.51990  42.66941   1   0   0
-   1430    450  14   0.417  38.49339  64.80040  43.23011   1   0   0
-   1431    450  14   0.417  38.14071  64.50928  41.78694   1   0   0
-   1432    451  13  -0.834  45.78323  57.65378  39.37062   1   0   0
-   1433    451  14   0.417  46.03758  58.03295  40.21190   1   0   0
-   1434    451  14   0.417  44.96217  58.09258  39.14803   1   0   0
-   1435    452  13  -0.834  56.96672  60.41636  47.59314   0  -1   1
-   1436    452  14   0.417  56.18373  60.11455  48.05365   0  -1   1
-   1437    452  14   0.417  56.65889  61.13663  47.04297   0  -1   1
-   1438    453  13  -0.834  52.44356  65.82746  35.82081  -1  -1   0
-   1439    453  14   0.417  53.10567  65.14225  35.91211  -1  -1   0
-   1440    453  14   0.417  52.93741  66.64611  35.86748  -1  -1   0
-   1441    454  13  -0.834  50.70912  51.42252  40.30021   0   0  -1
-   1442    454  14   0.417  50.97387  50.70177  39.72866   0   0  -1
-   1443    454  14   0.417  50.17774  51.98938  39.74116   0   0  -1
-   1444    455  13  -0.834  39.22290  45.94023  39.69239   2   1  -1
-   1445    455  14   0.417  39.63836  46.66722  39.22859   2   1  -1
-   1446    455  14   0.417  38.97218  45.32685  39.00164   2   1  -1
-   1447    456  13  -0.834  43.73041  61.86387  55.46954   2   0   0
-   1448    456  14   0.417  43.61274  62.32163  56.30192   2   0   0
-   1449    456  14   0.417  43.90401  62.55964  54.83549   2   0   0
-   1450    457  13  -0.834  61.51877  56.42039  33.84869   0   0   1
-   1451    457  14   0.417  62.17805  55.74211  33.70200   0   0   1
-   1452    457  14   0.417  62.00943  57.15723  34.21276   0   0   1
-   1453    458  13  -0.834  51.72050  63.63199  42.34406   1   0   1
-   1454    458  14   0.417  51.24482  64.43296  42.56407   1   0   1
-   1455    458  14   0.417  52.62118  63.92057  42.19669   1   0   1
-   1456    459  13  -0.834  54.73666  56.51839  51.73687   0   0  -1
-   1457    459  14   0.417  54.77503  56.56844  52.69200   0   0  -1
-   1458    459  14   0.417  54.91702  57.41111  51.44234   0   0  -1
-   1459    460  13  -0.834  50.97984  54.35591  33.27919   0   1   0
-   1460    460  14   0.417  50.47200  55.12727  33.02747   0   1   0
-   1461    460  14   0.417  50.36917  53.82187  33.78725   0   1   0
-   1462    461  13  -0.834  44.82656  54.45280  36.09973   1   0   2
-   1463    461  14   0.417  45.75766  54.23599  36.14740   1   0   2
-   1464    461  14   0.417  44.76968  55.11700  35.41283   1   0   2
-   1465    462  13  -0.834  58.05791  56.64716  55.29041   1   1   0
-   1466    462  14   0.417  58.98499  56.81997  55.45441   1   1   0
-   1467    462  14   0.417  57.82639  55.96338  55.91897   1   1   0
-   1468    463  13  -0.834  55.95112  61.02029  30.79757   1   0   1
-   1469    463  14   0.417  55.28483  61.63344  30.48711   1   0   1
-   1470    463  14   0.417  55.45357  60.27206  31.12748   1   0   1
-   1471    464  13  -0.834  54.80996  46.88659  45.41700  -1   0   0
-   1472    464  14   0.417  55.42348  46.16300  45.28950  -1   0   0
-   1473    464  14   0.417  54.08129  46.68997  44.82826  -1   0   0
-   1474    465  13  -0.834  60.19361  64.43268  31.92053   0  -1   2
-   1475    465  14   0.417  60.05792  63.85315  32.67017   0  -1   2
-   1476    465  14   0.417  60.47170  63.84993  31.21392   0  -1   2
-   1477    466  13  -0.834  45.55496  65.56032  30.88251   0  -1   1
-   1478    466  14   0.417  45.97644  64.70102  30.89691   0  -1   1
-   1479    466  14   0.417  45.82502  65.97384  31.70248   0  -1   1
-   1480    467  13  -0.834  52.92714  44.06759  29.88429   0   1   0
-   1481    467  14   0.417  52.39641  43.38446  30.29405   0   1   0
-   1482    467  14   0.417  53.79372  43.96686  30.27818   0   1   0
-   1483    468  13  -0.834  40.71534  55.31247  44.93070   1   0   0
-   1484    468  14   0.417  39.81994  55.07165  45.16841   1   0   0
-   1485    468  14   0.417  41.16802  54.47609  44.82218   1   0   0
-   1486    469  13  -0.834  64.04777  59.80626  42.91634   0  -1  -1
-   1487    469  14   0.417  37.09051  60.51146  43.41377   1  -1  -1
-   1488    469  14   0.417  37.01609  59.00291  43.31068   1  -1  -1
-   1489    470  13  -0.834  57.05030  49.72625  41.88829  -1   1   1
-   1490    470  14   0.417  56.75150  50.53290  42.30818  -1   1   1
-   1491    470  14   0.417  57.52176  50.02159  41.10935  -1   1   1
-   1492    471  13  -0.834  62.59447  67.67898  41.14714  -2  -2   1
-   1493    471  14   0.417  63.45155  67.57764  41.56112  -2  -2   1
-   1494    471  14   0.417  61.96974  67.40478  41.81854  -2  -2   1
-   1495    472  13  -0.834  62.98029  58.34420  35.34278   0   0   1
-   1496    472  14   0.417  62.45371  58.26151  36.13783   0   0   1
-   1497    472  14   0.417  63.83636  58.64077  35.65169   0   0   1
-   1498    473  13  -0.834  63.44584  56.74146  44.14484   0   1  -2
-   1499    473  14   0.417  64.13590  56.53036  44.77371   0   1  -2
-   1500    473  14   0.417  62.70665  57.02149  44.68470   0   1  -2
-   1501    474  13  -0.834  44.05905  56.56929  51.60681   1   0  -1
-   1502    474  14   0.417  43.57850  56.15764  52.32504   1   0  -1
-   1503    474  14   0.417  43.90344  55.99747  50.85512   1   0  -1
-   1504    475  13  -0.834  37.49588  59.31379  39.05252   0   0   0
-   1505    475  14   0.417  37.07904  58.45297  39.09112   0   0   0
-   1506    475  14   0.417  37.58867  59.49374  38.11696   0   0   0
-   1507    476  13  -0.834  54.75747  41.52122  56.48609  -1   1   0
-   1508    476  14   0.417  54.79987  42.39714  56.86981  -1   1   0
-   1509    476  14   0.417  54.80582  41.67034  55.54179  -1   1   0
-   1510    477  13  -0.834  42.91665  58.39379  47.91495   1   0   0
-   1511    477  14   0.417  43.70923  58.91951  47.80683   1   0   0
-   1512    477  14   0.417  42.28811  58.98861  48.32409   1   0   0
-   1513    478  13  -0.834  60.63731  64.78822  56.03697  -2   1  -1
-   1514    478  14   0.417  60.86485  63.91302  56.35082  -2   1  -1
-   1515    478  14   0.417  60.50973  65.30321  56.83369  -2   1  -1
-   1516    479  13  -0.834  52.85180  54.69512  43.09842   0   0   1
-   1517    479  14   0.417  52.31485  55.13373  42.43846   0   0   1
-   1518    479  14   0.417  53.08000  53.85428  42.70200   0   0   1
-   1519    480  13  -0.834  51.49497  54.97356  38.95012  -2   1  -1
-   1520    480  14   0.417  50.77717  54.34090  38.97811  -2   1  -1
-   1521    480  14   0.417  51.51597  55.35169  39.82923  -2   1  -1
-   1522    481  13  -0.834  40.46924  62.02458  56.36341   1   0  -1
-   1523    481  14   0.417  40.45814  61.65439  55.48076   1   0  -1
-   1524    481  14   0.417  40.81799  62.90856  56.24853   1   0  -1
-   1525    482  13  -0.834  52.26692  56.29032  45.24820   0   2   1
-   1526    482  14   0.417  51.65227  56.79794  44.71834   0   2   1
-   1527    482  14   0.417  52.43092  55.49973  44.73408   0   2   1
-   1528    483  13  -0.834  53.46372  44.63556  52.39623  -1   1   1
-   1529    483  14   0.417  53.51664  45.03502  53.26448  -1   1   1
-   1530    483  14   0.417  54.08491  45.13343  51.86474  -1   1   1
-   1531    484  13  -0.834  42.90202  49.87822  40.32919   0   2   1
-   1532    484  14   0.417  42.40392  49.63281  41.10889   0   2   1
-   1533    484  14   0.417  42.31302  50.45172  39.83885   0   2   1
-   1534    485  13  -0.834  43.07357  64.57931  39.44006   2   1   1
-   1535    485  14   0.417  42.79300  64.80186  38.55237   2   1   1
-   1536    485  14   0.417  43.26869  65.42268  39.84860   2   1   1
-   1537    486  13  -0.834  38.86691  42.35197  55.12826   1   1  -1
-   1538    486  14   0.417  38.06621  42.87541  55.16185   1   1  -1
-   1539    486  14   0.417  39.52681  42.89488  55.55954   1   1  -1
-   1540    487  13  -0.834  59.15412  47.19863  55.46904   0  -1   0
-   1541    487  14   0.417  59.83963  46.99833  56.10636   0  -1   0
-   1542    487  14   0.417  58.74433  46.35364  55.28381   0  -1   0
-   1543    488  13  -0.834  52.12071  45.94110  44.23903   1   1   0
-   1544    488  14   0.417  51.89927  45.05144  44.51416   1   1   0
-   1545    488  14   0.417  52.26697  45.87115  43.29566   1   1   0
-   1546    489  13  -0.834  41.73140  52.23741  31.27732   0   0   1
-   1547    489  14   0.417  40.84403  52.55314  31.44796   0   0   1
-   1548    489  14   0.417  41.81503  52.26011  30.32405   0   0   1
-   1549    490  13  -0.834  38.46034  66.01701  52.27886   1   0  -1
-   1550    490  14   0.417  39.39276  66.02392  52.49517   1   0  -1
-   1551    490  14   0.417  38.11246  66.80769  52.69121   1   0  -1
-   1552    491  13  -0.834  42.13838  67.12262  54.88509   0   0  -3
-   1553    491  14   0.417  42.22460  67.38235  53.96784   0   0  -3
-   1554    491  14   0.417  42.96673  67.38388  55.28736   0   0  -3
-   1555    492  13  -0.834  37.89607  66.86351  46.16867  -1  -1  -1
-   1556    492  14   0.417  38.03129  66.98073  47.10899  -1  -1  -1
-   1557    492  14   0.417  38.75367  66.60168  45.83369  -1  -1  -1
-   1558    493  13  -0.834  40.37538  58.21424  30.88318   0  -1   0
-   1559    493  14   0.417  41.23010  58.63566  30.79307   0  -1   0
-   1560    493  14   0.417  40.45502  57.40101  30.38463   0  -1   0
-   1561    494  13  -0.834  54.56531  48.85249  32.17940   1  -2   2
-   1562    494  14   0.417  54.90082  48.98086  31.29216   1  -2   2
-   1563    494  14   0.417  54.03604  49.63141  32.35086   1  -2   2
-   1564    495  13  -0.834  63.56488  49.70113  37.88594   0  -1   1
-   1565    495  14   0.417  63.93261  49.40780  37.05228   0  -1   1
-   1566    495  14   0.417  63.98151  50.54765  38.04739   0  -1   1
-   1567    496  13  -0.834  39.26126  54.76920  54.71493   2  -1   2
-   1568    496  14   0.417  38.75402  55.21237  54.03483   2  -1   2
-   1569    496  14   0.417  38.67139  54.73109  55.46781   2  -1   2
-   1570    497  13  -0.834  42.78607  47.20625  49.30057   2  -1   0
-   1571    497  14   0.417  42.93670  46.34815  48.90404   2  -1   0
-   1572    497  14   0.417  43.53800  47.33917  49.87780   2  -1   0
-   1573    498  13  -0.834  59.99490  55.30114  50.55687   0   1  -1
-   1574    498  14   0.417  60.84158  55.66821  50.81111   0   1  -1
-   1575    498  14   0.417  59.38335  56.03363  50.63237   0   1  -1
-   1576    499  13  -0.834  57.95276  49.30660  54.37087   1  -1  -1
-   1577    499  14   0.417  57.34184  49.29544  55.10769   1  -1  -1
-   1578    499  14   0.417  58.55272  48.58151  54.54557   1  -1  -1
-   1579    500  13  -0.834  43.43041  64.04345  57.10111   1  -1  -1
-   1580    500  14   0.417  43.03742  64.07155  30.60210   1  -1   0
-   1581    500  14   0.417  44.26016  64.51104  29.82515   1  -1   0
-   1582    501  13  -0.834  40.71066  57.82778  50.85579   1  -1  -1
-   1583    501  14   0.417  41.04411  57.83612  51.75299   1  -1  -1
-   1584    501  14   0.417  40.96886  58.67633  50.49590   1  -1  -1
-   1585    502  13  -0.834  61.21331  60.53661  39.63578   1  -1   0
-   1586    502  14   0.417  61.87151  61.23113  39.61011   1  -1   0
-   1587    502  14   0.417  61.32085  60.13583  40.49837   1  -1   0
-   1588    503  13  -0.834  43.54081  65.33296  49.47114   1  -1  -1
-   1589    503  14   0.417  42.67637  65.41138  49.06762   1  -1  -1
-   1590    503  14   0.417  43.36562  64.99829  50.35065   1  -1  -1
-   1591    504  13  -0.834  50.27329  53.06087  30.87109  -1   0   1
-   1592    504  14   0.417  50.38769  53.42204  29.99204  -1   0   1
-   1593    504  14   0.417  50.86354  53.57620  31.42092  -1   0   1
-   1594    505  13  -0.834  40.29157  66.01889  32.67757   0  -1   0
-   1595    505  14   0.417  40.18198  66.27998  31.76320   0  -1   0
-   1596    505  14   0.417  39.39873  65.90460  33.00317   0  -1   0
-   1597    506  13  -0.834  48.15372  67.97019  44.25255   1  -1   1
-   1598    506  14   0.417  47.34263  67.52534  44.49854   1  -1   1
-   1599    506  14   0.417  47.87159  41.31478  43.68328   1   0   1
-   1600    507  13  -0.834  53.38019  63.98437  38.13827   0   0  -1
-   1601    507  14   0.417  54.19463  63.69976  37.72362   0   0  -1
-   1602    507  14   0.417  53.59582  64.82739  38.53711   0   0  -1
-   1603    508  13  -0.834  40.87597  58.12305  53.50808   0   0   0
-   1604    508  14   0.417  40.17916  58.26636  54.14852   0   0   0
-   1605    508  14   0.417  41.66044  58.48234  53.92256   0   0   0
-   1606    509  13  -0.834  38.19887  52.28056  36.30714   2   0  -1
-   1607    509  14   0.417  38.20463  53.19038  36.60452   2   0  -1
-   1608    509  14   0.417  38.09924  52.33929  35.35695   2   0  -1
-   1609    510  13  -0.834  49.63883  57.32410  43.72359   0  -1   0
-   1610    510  14   0.417  49.72446  58.17232  43.28833   0  -1   0
-   1611    510  14   0.417  48.76183  57.33851  44.10688   0  -1   0
-   1612    511  13  -0.834  42.58791  59.61362  29.86455   1   0   0
-   1613    511  14   0.417  43.07246  58.91969  56.78877   1   0  -1
-   1614    511  14   0.417  42.69535  60.38141  56.67447   1   0  -1
-   1615    512  13  -0.834  50.76111  60.95449  46.98165  -1   0  -1
-   1616    512  14   0.417  50.90477  61.15450  47.90663  -1   0  -1
-   1617    512  14   0.417  50.20825  61.66875  46.66473  -1   0  -1
-   1618    513  13  -0.834  43.18406  55.61939  48.08539   1   0   0
-   1619    513  14   0.417  43.11229  56.55752  47.90932   1   0   0
-   1620    513  14   0.417  44.01330  55.36231  47.68228   1   0   0
-   1621    514  13  -0.834  54.67377  64.76817  41.62522   1   0   1
-   1622    514  14   0.417  54.39407  65.19031  40.81294   1   0   1
-   1623    514  14   0.417  55.29742  65.38243  42.01250   1   0   1
-   1624    515  13  -0.834  53.87383  68.12810  51.72031   0  -1   0
-   1625    515  14   0.417  53.06918  41.24938  51.55887   0   0   0
-   1626    515  14   0.417  53.74278  67.72971  52.58074   0  -1   0
-   1627    516  13  -0.834  38.24785  41.26767  33.50598   2   0   0
-   1628    516  14   0.417  38.16490  67.75301  33.15337   2  -1   0
-   1629    516  14   0.417  37.95757  41.83753  32.79377   2   0   0
-   1630    517  13  -0.834  47.35008  61.96125  42.94580   2  -2   0
-   1631    517  14   0.417  47.46077  62.90828  43.03015   2  -2   0
-   1632    517  14   0.417  47.09087  61.83022  42.03373   2  -2   0
-   1633    518  13  -0.834  40.55210  54.00820  41.89137   1  -1   1
-   1634    518  14   0.417  39.80099  54.24986  41.34946   1  -1   1
-   1635    518  14   0.417  40.19429  53.40377  42.54166   1  -1   1
-   1636    519  13  -0.834  57.17705  64.40362  55.44286   1  -1  -1
-   1637    519  14   0.417  56.34510  64.78670  55.72097   1  -1  -1
-   1638    519  14   0.417  57.64987  65.12814  55.03330   1  -1  -1
-   1639    520  13  -0.834  41.86955  59.84132  42.65268   0  -1   1
-   1640    520  14   0.417  41.72011  59.11980  43.26367   0  -1   1
-   1641    520  14   0.417  42.24995  60.53605  43.19017   0  -1   1
-   1642    521  13  -0.834  61.62566  57.26645  46.18447   0  -1  -1
-   1643    521  14   0.417  60.68119  57.41642  46.22577   0  -1  -1
-   1644    521  14   0.417  61.98987  57.84356  46.85569   0  -1  -1
-   1645    522  13  -0.834  46.82701  65.68647  41.03579   0   0   0
-   1646    522  14   0.417  46.01385  65.85266  41.51264   0   0   0
-   1647    522  14   0.417  47.44009  65.38297  41.70531   0   0   0
-   1648    523  13  -0.834  54.12960  45.94549  32.81485   0   0   1
-   1649    523  14   0.417  53.25962  45.65636  32.53955   0   0   1
-   1650    523  14   0.417  54.18942  46.85072  32.50950   0   0   1
-   1651    524  13  -0.834  43.71268  59.97805  32.34985   1   1   0
-   1652    524  14   0.417  43.46300  59.27568  32.95033   1   1   0
-   1653    524  14   0.417  42.94131  60.10757  31.79808   1   1   0
-   1654    525  13  -0.834  50.10604  48.47250  49.62054   1   0  -2
-   1655    525  14   0.417  50.96037  48.77303  49.31064   1   0  -2
-   1656    525  14   0.417  50.19320  48.44287  50.57331   1   0  -2
-   1657    526  13  -0.834  54.68660  60.38920  43.62499   0   0   0
-   1658    526  14   0.417  54.62862  59.85089  42.83561   0   0   0
-   1659    526  14   0.417  53.78667  60.44045  43.94712   0   0   0
-   1660    527  13  -0.834  56.35115  44.75736  40.87552   0  -1  -1
-   1661    527  14   0.417  56.99705  44.99197  41.54186   0  -1  -1
-   1662    527  14   0.417  55.55387  44.56808  41.37024   0  -1  -1
-   1663    528  13  -0.834  48.77009  62.36934  40.44473   0  -1   0
-   1664    528  14   0.417  49.30266  62.60520  41.20432   0  -1   0
-   1665    528  14   0.417  49.04689  62.97756  39.75939   0  -1   0
-   1666    529  13  -0.834  45.88757  58.55209  41.94547   0   1   0
-   1667    529  14   0.417  46.76719  58.27665  42.20365   0   1   0
-   1668    529  14   0.417  45.35604  57.75963  42.02128   0   1   0
-   1669    530  13  -0.834  39.44116  52.22097  43.65725   1   0   2
-   1670    530  14   0.417  39.30570  52.06689  44.59221   1   0   2
-   1671    530  14   0.417  38.61744  52.60378  43.35530   1   0   2
-   1672    531  13  -0.834  43.95976  66.73852  41.23250   1   0   1
-   1673    531  14   0.417  44.64454  67.13772  40.69588   1   0   1
-   1674    531  14   0.417  43.40678  67.47232  41.50081   1   0   1
-   1675    532  13  -0.834  62.99634  65.50241  54.70446   0  -1  -1
-   1676    532  14   0.417  63.58398  64.98613  55.25617   0  -1  -1
-   1677    532  14   0.417  62.12519  65.14960  54.88585   0  -1  -1
-   1678    533  13  -0.834  62.92898  53.27582  44.77167   0   0   0
-   1679    533  14   0.417  62.08998  53.60880  45.09018   0   0   0
-   1680    533  14   0.417  62.85751  52.32504  44.85618   0   0   0
-   1681    534  13  -0.834  63.31201  43.08081  48.29805  -1   0  -1
-   1682    534  14   0.417  63.01276  42.23705  47.95930  -1   0  -1
-   1683    534  14   0.417  63.67142  43.53221  47.53431  -1   0  -1
-   1684    535  13  -0.834  47.11867  63.34781  55.06249   0   0  -1
-   1685    535  14   0.417  47.19267  64.30022  55.00160   0   0  -1
-   1686    535  14   0.417  46.22495  63.15783  54.77716   0   0  -1
-   1687    536  13  -0.834  60.37216  67.91341  52.27568  -1   0   0
-   1688    536  14   0.417  61.05051  68.14950  52.90839  -1   0   0
-   1689    536  14   0.417  60.81546  67.93922  51.42771  -1   0   0
-   1690    537  13  -0.834  60.04315  43.26291  35.25445  -1   1   1
-   1691    537  14   0.417  60.42501  44.05815  35.62593  -1   1   1
-   1692    537  14   0.417  60.79709  42.72574  35.01102  -1   1   1
-   1693    538  13  -0.834  53.03851  55.52589  47.75769   0   0  -1
-   1694    538  14   0.417  53.93635  55.46537  47.43136   0   0  -1
-   1695    538  14   0.417  52.51527  55.73342  46.98347   0   0  -1
-   1696    539  13  -0.834  37.91895  50.43697  56.37325   0   0   0
-   1697    539  14   0.417  37.51622  49.56884  56.35299   0   0   0
-   1698    539  14   0.417  38.37591  50.50915  55.53527   0   0   0
-   1699    540  13  -0.834  50.50006  63.56852  38.27177   1   1   0
-   1700    540  14   0.417  50.22462  63.18436  37.43944   1   1   0
-   1701    540  14   0.417  51.44083  63.71275  38.16986   1   1   0
-   1702    541  13  -0.834  49.44600  43.95446  42.01861   0   0   1
-   1703    541  14   0.417  49.59639  44.80378  41.60354   0   0   1
-   1704    541  14   0.417  49.73882  44.07372  42.92211   0   0   1
-   1705    542  13  -0.834  50.98365  47.23031  39.51901   1   0   1
-   1706    542  14   0.417  51.18743  48.09631  39.16579   1   0   1
-   1707    542  14   0.417  50.03928  47.13635  39.39410   1   0   1
-   1708    543  13  -0.834  45.54625  60.20130  44.30493   0   0   2
-   1709    543  14   0.417  46.27140  60.62480  43.84553   0   0   2
-   1710    543  14   0.417  45.09838  59.69256  43.62904   0   0   2
-   1711    544  13  -0.834  60.48207  53.69772  48.42686   0   0   1
-   1712    544  14   0.417  60.03677  54.31581  49.00644   0   0   1
-   1713    544  14   0.417  59.89364  52.94407  48.38216   0   0   1
-   1714    545  13  -0.834  63.04952  45.83903  48.97963  -1   1   1
-   1715    545  14   0.417  63.88202  45.63831  49.40729  -1   1   1
-   1716    545  14   0.417  62.76408  45.00498  48.60667  -1   1   1
-   1717    546  13  -0.834  40.62890  44.95273  52.60003   2  -1  -2
-   1718    546  14   0.417  41.29110  45.55853  52.26721   2  -1  -2
-   1719    546  14   0.417  40.33885  45.34348  53.42431   2  -1  -2
-   1720    547  13  -0.834  39.91743  46.12102  55.72693  -1   1  -1
-   1721    547  14   0.417  40.70381  45.68274  56.05216  -1   1  -1
-   1722    547  14   0.417  39.19323  45.65943  56.14967  -1   1  -1
-   1723    548  13  -0.834  42.06829  45.07566  41.79962   0   0  -1
-   1724    548  14   0.417  41.61985  45.91039  41.93531   0   0  -1
-   1725    548  14   0.417  41.86481  44.56390  42.58253   0   0  -1
-   1726    549  13  -0.834  44.17588  49.40877  37.86902   1   1   0
-   1727    549  14   0.417  43.85185  49.35470  38.76808   1   1   0
-   1728    549  14   0.417  43.95346  48.56183  37.48242   1   1   0
-   1729    550  13  -0.834  52.64793  63.92130  45.68237   0   1   0
-   1730    550  14   0.417  52.63502  62.96908  45.58561   0   1   0
-   1731    550  14   0.417  52.43571  64.07178  46.60356   0   1   0
-   1732    551  13  -0.834  51.57615  43.64864  38.83377   1   1   0
-   1733    551  14   0.417  51.74260  43.03820  38.11551   1   1   0
-   1734    551  14   0.417  52.20192  44.35945  38.69449   1   1   0
-   1735    552  13  -0.834  62.02099  63.12241  47.73587   0   1   0
-   1736    552  14   0.417  61.17806  62.75352  47.99973   0   1   0
-   1737    552  14   0.417  62.48263  62.39363  47.32116   0   1   0
-   1738    553  13  -0.834  38.41497  51.40373  50.93034   1   1   0
-   1739    553  14   0.417  37.60807  51.12879  50.49494   1   1   0
-   1740    553  14   0.417  38.99796  51.65996  50.21571   1   1   0
-   1741    554  13  -0.834  51.96339  44.25313  49.02477   0   0   0
-   1742    554  14   0.417  52.81680  44.60151  49.28274   0   0   0
-   1743    554  14   0.417  52.16570  43.57682  48.37831   0   0   0
-   1744    555  13  -0.834  43.58422  51.42052  49.88959   0   1  -1
-   1745    555  14   0.417  42.74054  51.00549  50.06897   0   1  -1
-   1746    555  14   0.417  44.20160  50.69175  49.82657   0   1  -1
-   1747    556  13  -0.834  52.39836  53.43568  49.29165   1   0  -1
-   1748    556  14   0.417  51.88756  52.90169  48.68323   1   0  -1
-   1749    556  14   0.417  52.64451  54.20889  48.78391   1   0  -1
-   1750    557  13  -0.834  57.76885  46.61656  49.32842   0   1   0
-   1751    557  14   0.417  57.83718  46.26991  48.43879   0   1   0
-   1752    557  14   0.417  58.65246  46.53329  49.68694   0   1   0
-   1753    558  13  -0.834  59.20868  56.75211  36.79427   0   1  -1
-   1754    558  14   0.417  59.74268  56.20033  36.22276   0   1  -1
-   1755    558  14   0.417  58.75094  56.13459  37.36470   0   1  -1
-   1756    559  13  -0.834  51.74055  42.45875  36.24184   0   1   1
-   1757    559  14   0.417  51.04879  41.79745  36.22260   0   1   1
-   1758    559  14   0.417  52.52794  41.99055  35.96429   0   1   1
-   1759    560  13  -0.834  56.37631  67.32150  33.05439  -1   0   1
-   1760    560  14   0.417  56.52797  66.39716  33.25152  -1   0   1
-   1761    560  14   0.417  56.88845  67.79399  33.71068  -1   0   1
-   1762    561  13  -0.834  54.61713  62.99597  56.69158   0   1  -1
-   1763    561  14   0.417  54.59393  63.94258  56.83172   0   1  -1
-   1764    561  14   0.417  54.12883  62.86158  55.87934   0   1  -1
-   1765    562  13  -0.834  59.12420  67.78462  34.49420   0  -1   1
-   1766    562  14   0.417  59.61921  67.94665  33.69111   0  -1   1
-   1767    562  14   0.417  59.22686  41.21594  35.00547   0   0   1
-   1768    563  13  -0.834  63.35827  53.14027  38.43168  -1   0   0
-   1769    563  14   0.417  62.48186  53.05933  38.05538  -1   0   0
-   1770    563  14   0.417  63.87715  53.55740  37.74392  -1   0   0
-   1771    564  13  -0.834  50.05518  64.80335  44.94078   1   0  -2
-   1772    564  14   0.417  50.16173  65.71408  44.66608   1   0  -2
-   1773    564  14   0.417  50.94818  64.48993  45.08424   1   0  -2
-   1774    565  13  -0.834  61.91076  61.67486  44.00650   0  -3   0
-   1775    565  14   0.417  61.40514  60.86646  44.09077   0  -3   0
-   1776    565  14   0.417  62.58390  61.60857  44.68380   0  -3   0
-   1777    566  13  -0.834  61.53884  41.33016  50.02212  -1   0  -1
-   1778    566  14   0.417  61.75835  68.35836  49.15591  -1  -1  -1
-   1779    566  14   0.417  62.19075  42.01255  50.18215  -1   0  -1
-   1780    567  13  -0.834  54.81641  49.94673  49.66324   0  -1  -1
-   1781    567  14   0.417  54.81533  50.72359  50.22249   0  -1  -1
-   1782    567  14   0.417  53.94410  49.93341  49.26932   0  -1  -1
-   1783    568  13  -0.834  60.68933  64.00249  53.56679  -1  -1  -1
-   1784    568  14   0.417  60.72666  63.10922  53.90872  -1  -1  -1
-   1785    568  14   0.417  60.37485  64.52808  54.30238  -1  -1  -1
-   1786    569  13  -0.834  55.51605  42.60469  53.96890   0  -1   0
-   1787    569  14   0.417  55.82084  42.66633  53.06360   0  -1   0
-   1788    569  14   0.417  54.99565  43.39708  54.10137   0  -1   0
-   1789    570  13  -0.834  43.79008  68.23755  52.31171   2  -1   1
-   1790    570  14   0.417  43.47705  41.06627  51.42954   2   0   1
-   1791    570  14   0.417  44.72624  68.07073  52.20206   2  -1   1
-   1792    571  13  -0.834  40.19615  44.94623  32.57234   0   0   1
-   1793    571  14   0.417  40.90940  45.49825  32.25173   0   0   1
-   1794    571  14   0.417  40.42796  44.75889  33.48196   0   0   1
-   1795    572  13  -0.834  51.93921  56.60019  36.60262  -1   0   1
-   1796    572  14   0.417  51.78399  56.35099  37.51368  -1   0   1
-   1797    572  14   0.417  51.06469  56.74242  36.24039  -1   0   1
-   1798    573  13  -0.834  61.66916  50.48338  53.29865  -1   0  -2
-   1799    573  14   0.417  61.63036  50.41309  54.25248  -1   0  -2
-   1800    573  14   0.417  60.77283  50.69388  53.03687  -1   0  -2
-   1801    574  13  -0.834  51.74160  54.87485  56.16871   0  -1   0
-   1802    574  14   0.417  50.91429  55.26706  56.44795   0  -1   0
-   1803    574  14   0.417  51.91124  55.25931  55.30869   0  -1   0
-   1804    575  13  -0.834  40.85698  68.18248  30.13155   1  -1   0
-   1805    575  14   0.417  41.30492  67.87357  56.71541   1  -1  -1
-   1806    575  14   0.417  41.55175  41.19073  30.66952   1   0   0
-   1807    576  13  -0.834  50.89809  58.89690  54.50288  -1   0   0
-   1808    576  14   0.417  50.06229  58.64352  54.89466  -1   0   0
-   1809    576  14   0.417  51.37024  59.33797  55.20914  -1   0   0
-   1810    577  13  -0.834  58.37524  67.95427  49.91095   0   1   0
-   1811    577  14   0.417  57.83519  41.29391  50.25604   0   2   0
-   1812    577  14   0.417  59.26942  68.19076  50.15744   0   1   0
-   1813    578  13  -0.834  51.40785  46.48357  30.68744   1   0   1
-   1814    578  14   0.417  52.21871  45.99275  30.55389   1   0   1
-   1815    578  14   0.417  50.76683  45.82189  30.94725   1   0   1
-   1816    579  13  -0.834  57.04032  43.52295  36.91237   0   0   0
-   1817    579  14   0.417  56.97310  44.35969  36.45239   0   0   0
-   1818    579  14   0.417  57.91622  43.53095  37.29833   0   0   0
-   1819    580  13  -0.834  48.05479  47.92450  33.11226   0   0   1
-   1820    580  14   0.417  47.68291  48.79527  32.97186   0   0   1
-   1821    580  14   0.417  48.92592  48.09081  33.47242   0   0   1
-   1822    581  13  -0.834  52.31083  59.89064  56.95945   1  -2  -1
-   1823    581  14   0.417  51.77727  60.32576  30.25310   1  -2   0
-   1824    581  14   0.417  52.84806  60.59010  56.58744   1  -2  -1
-   1825    582  13  -0.834  49.28190  53.14534  38.62511   0   0   1
-   1826    582  14   0.417  48.56647  53.70668  38.92395   0   0   1
-   1827    582  14   0.417  48.86634  52.52585  38.02526   0   0   1
-   1828    583  13  -0.834  48.15214  51.90611  34.43290   2   0   0
-   1829    583  14   0.417  48.57405  51.97443  33.57642   2   0   0
-   1830    583  14   0.417  47.22654  51.76503  34.23389   2   0   0
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-   1832    584  14   0.417  61.26898  53.84689  31.27046   0   1   1
-   1833    584  14   0.417  62.02427  53.62196  29.97785   0   1   1
-   1834    585  13  -0.834  47.15916  50.47662  53.78471   0  -1   0
-   1835    585  14   0.417  47.32648  50.93912  54.60588   0  -1   0
-   1836    585  14   0.417  46.29671  50.78520  53.50690   0  -1   0
-   1837    586  13  -0.834  58.58091  63.09753  49.23949   0  -1   1
-   1838    586  14   0.417  59.43607  63.50227  49.38484   0  -1   1
-   1839    586  14   0.417  58.76326  62.34843  48.67219   0  -1   1
-   1840    587  13  -0.834  55.82082  49.65937  30.11648   0   1   1
-   1841    587  14   0.417  56.52757  49.92139  30.70647   0   1   1
-   1842    587  14   0.417  55.68213  50.42183  56.92602   0   1   0
-   1843    588  13  -0.834  63.79581  52.53565  53.17702   0  -2   1
-   1844    588  14   0.417  36.89869  52.41207  52.35479   1  -2   1
-   1845    588  14   0.417  63.12882  51.84908  53.17487   0  -2   1
-   1846    589  13  -0.834  58.30874  56.36537  43.52715   0   0   3
-   1847    589  14   0.417  58.58025  56.80205  44.33452   0   0   3
-   1848    589  14   0.417  57.40732  56.09029  43.69457   0   0   3
-   1849    590  13  -0.834  38.42652  61.06904  33.48425   0  -2  -1
-   1850    590  14   0.417  39.08604  61.75763  33.56856   0  -2  -1
-   1851    590  14   0.417  38.90648  60.25628  33.64334   0  -2  -1
-   1852    591  13  -0.834  46.61439  51.58566  41.81121   1  -1   0
-   1853    591  14   0.417  46.97646  51.37067  42.67082   1  -1   0
-   1854    591  14   0.417  46.41089  50.73724  41.41750   1  -1   0
-   1855    592  13  -0.834  60.01555  43.31814  42.71405   1   0   1
-   1856    592  14   0.417  60.52150  42.79903  43.33920   1   0   1
-   1857    592  14   0.417  59.90024  42.74003  41.95989   1   0   1
-   1858    593  13  -0.834  44.88246  59.34852  51.75271   1   0  -1
-   1859    593  14   0.417  45.75263  59.37400  52.15069   1   0  -1
-   1860    593  14   0.417  44.67274  58.41644  51.69374   1   0  -1
-   1861    594  13  -0.834  58.22051  53.10280  51.15729   0  -1   0
-   1862    594  14   0.417  58.53381  52.60654  51.91346   0  -1   0
-   1863    594  14   0.417  58.92607  53.72100  50.96688   0  -1   0
-   1864    595  13  -0.834  52.85332  67.67658  42.66705   0  -1   0
-   1865    595  14   0.417  53.29462  67.40699  41.86157   0  -1   0
-   1866    595  14   0.417  53.28090  67.16860  43.35652   0  -1   0
-   1867    596  13  -0.834  60.42773  53.38162  37.56585   0   0   1
-   1868    596  14   0.417  60.55482  53.97513  38.30601   0   0   1
-   1869    596  14   0.417  59.53313  53.05721  37.66924   0   0   1
-   1870    597  13  -0.834  56.52028  65.87791  50.38146   0   0   1
-   1871    597  14   0.417  56.94337  66.73645  50.39389   0   0   1
-   1872    597  14   0.417  57.02985  65.35034  50.99649   0   0   1
-   1873    598  13  -0.834  54.80064  62.49993  33.68680   1   0   1
-   1874    598  14   0.417  55.58425  61.96146  33.79744   1   0   1
-   1875    598  14   0.417  55.10591  63.27334  33.21259   1   0   1
-   1876    599  13  -0.834  44.11783  61.90196  34.52932   1   1  -1
-   1877    599  14   0.417  44.98641  61.86349  34.92975   1   1  -1
-   1878    599  14   0.417  44.21923  61.44892  33.69223   1   1  -1
-   1879    600  13  -0.834  47.64060  51.80694  44.33090  -1  -1   0
-   1880    600  14   0.417  48.33775  51.24158  44.66345  -1  -1   0
-   1881    600  14   0.417  47.96940  52.69619  44.46262  -1  -1   0
-   1882    601  13  -0.834  56.93644  64.17109  32.73010   0  -2   0
-   1883    601  14   0.417  57.35484  63.79547  31.95543   0  -2   0
-   1884    601  14   0.417  57.46604  63.85913  33.46389   0  -2   0
-   1885    602  13  -0.834  40.19928  60.95715  53.68963   1   0  -1
-   1886    602  14   0.417  41.08822  60.76154  53.39341   1   0  -1
-   1887    602  14   0.417  39.80336  61.43545  52.96114   1   0  -1
-   1888    603  13  -0.834  56.02366  41.52320  41.07986   0   1   0
-   1889    603  14   0.417  55.42766  41.48842  40.33165   0   1   0
-   1890    603  14   0.417  55.93467  42.41489  41.41631   0   1   0
-   1891    604  13  -0.834  52.35261  67.43639  29.83633  -1   0   0
-   1892    604  14   0.417  53.08703  67.77971  56.69878  -1   0  -1
-   1893    604  14   0.417  51.97673  68.20568  30.26426  -1   0   0
-   1894    605  13  -0.834  51.14102  49.90060  37.90539   1   0   1
-   1895    605  14   0.417  51.41236  49.08269  37.48865   1   0   1
-   1896    605  14   0.417  50.32915  50.13989  37.45830   1   0   1
-   1897    606  13  -0.834  48.40753  57.18555  40.43062   0   0   0
-   1898    606  14   0.417  47.74030  57.19949  39.74445   0   0   0
-   1899    606  14   0.417  48.68357  58.09814  40.51553   0   0   0
-   1900    607  13  -0.834  38.43185  54.52830  40.23522   1  -2   1
-   1901    607  14   0.417  37.76601  54.24704  40.86274   1  -2   1
-   1902    607  14   0.417  37.95756  54.62565  39.40951   1  -2   1
-   1903    608  13  -0.834  52.97765  52.38562  41.57118   0   0   0
-   1904    608  14   0.417  52.16773  52.00413  41.23247   0   0   0
-   1905    608  14   0.417  53.62059  51.67937  41.50742   0   0   0
-   1906    609  13  -0.834  52.82978  61.35779  35.40768   0   1  -2
-   1907    609  14   0.417  53.63682  61.71145  35.03372   0   1  -2
-   1908    609  14   0.417  53.10766  60.57217  35.87865   0   1  -2
-   1909    610  13  -0.834  55.37636  43.79165  30.66790   0   0   0
-   1910    610  14   0.417  55.82860  43.25432  31.31827   0   0   0
-   1911    610  14   0.417  55.97415  44.52040  30.50110   0   0   0
-   1912    611  13  -0.834  37.90570  54.55715  45.50029   1  -2  -1
-   1913    611  14   0.417  37.12871  54.09851  45.18066   1  -2  -1
-   1914    611  14   0.417  38.24821  53.99402  46.19441   1  -2  -1
-   1915    612  13  -0.834  60.01324  50.96528  45.16358   1   1   0
-   1916    612  14   0.417  59.85669  51.13906  44.23539   1   1   0
-   1917    612  14   0.417  59.48415  50.19096  45.35532   1   1   0
-   1918    613  13  -0.834  38.84394  52.32942  30.93040   2   1   0
-   1919    613  14   0.417  38.51878  51.61086  30.38802   2   1   0
-   1920    613  14   0.417  38.41000  53.10831  30.58218   2   1   0
-   1921    614  13  -0.834  38.99542  61.66171  44.80992   1   0   2
-   1922    614  14   0.417  38.78488  60.74588  44.99207   1   0   2
-   1923    614  14   0.417  39.68427  61.62223  44.14648   1   0   2
-   1924    615  13  -0.834  57.70791  41.72720  55.47643   0   1  -2
-   1925    615  14   0.417  57.25844  41.36846  56.24163   0   1  -2
-   1926    615  14   0.417  57.00496  41.93588  54.86116   0   1  -2
-   1927    616  13  -0.834  58.08999  54.20225  35.53764   0  -1   0
-   1928    616  14   0.417  58.28608  53.46338  36.11372   0  -1   0
-   1929    616  14   0.417  57.15628  54.11553  35.34551   0  -1   0
-   1930    617  13  -0.834  53.05217  52.71850  54.07873   0   0  -1
-   1931    617  14   0.417  52.72353  53.45661  54.59199   0   0  -1
-   1932    617  14   0.417  52.69237  51.94509  54.51306   0   0  -1
-   1933    618  13  -0.834  49.92059  65.13477  35.13462   0   1   1
-   1934    618  14   0.417  50.86780  65.25694  35.19866   0   1   1
-   1935    618  14   0.417  49.79534  64.18846  35.20565   0   1   1
-   1936    619  13  -0.834  41.32410  62.50943  46.98364   1  -1   0
-   1937    619  14   0.417  40.63048  62.20572  46.39807   1  -1   0
-   1938    619  14   0.417  41.96090  61.79482  46.99226   1  -1   0
-   1939    620  13  -0.834  53.94559  67.39201  49.11860   0   0   0
-   1940    620  14   0.417  54.46912  66.60137  48.98810   0   0   0
-   1941    620  14   0.417  54.03461  67.58755  50.05138   0   0   0
-   1942    621  13  -0.834  62.73724  52.28919  56.37358  -2   0   0
-   1943    621  14   0.417  61.94239  51.76764  56.26203  -2   0   0
-   1944    621  14   0.417  63.44036  51.64333  56.44233  -2   0   0
-   1945    622  13  -0.834  40.38118  67.16060  39.18721   2   1   1
-   1946    622  14   0.417  41.33280  67.21360  39.09858   2   1   1
-   1947    622  14   0.417  40.05780  67.12713  38.28691   2   1   1
-   1948    623  13  -0.834  62.86517  42.00727  34.57539  -1   0  -1
-   1949    623  14   0.417  63.37239  42.81882  34.59420  -1   0  -1
-   1950    623  14   0.417  63.40838  41.39624  34.07760  -1   0  -1
-   1951    624  13  -0.834  45.52270  49.32960  34.34348   1  -1   1
-   1952    624  14   0.417  45.92383  49.19413  33.48500   1  -1   1
-   1953    624  14   0.417  45.24004  50.24407  34.33468   1  -1   1
-   1954    625  13  -0.834  61.03811  44.77668  56.49913   1   1   0
-   1955    625  14   0.417  60.72892  43.87199  56.45248   1   1   0
-   1956    625  14   0.417  60.93423  45.11202  55.60864   1   1   0
-   1957    626  13  -0.834  37.82896  51.65548  39.75440   0   1   1
-   1958    626  14   0.417  37.05574  52.05171  39.35268   0   1   1
-   1959    626  14   0.417  38.46628  52.36806  39.80236   0   1   1
-   1960    627  13  -0.834  57.87448  65.36125  35.56679  -1  -1   0
-   1961    627  14   0.417  58.45940  64.84211  35.01489  -1  -1   0
-   1962    627  14   0.417  58.01580  66.26448  35.28319  -1  -1   0
-   1963    628  13  -0.834  41.02352  64.37669  36.41484   0   0   1
-   1964    628  14   0.417  40.85775  63.95254  37.25679   0   0   1
-   1965    628  14   0.417  41.32667  63.66948  35.84545   0   0   1
-   1966    629  13  -0.834  48.62923  67.86173  41.06030   1   0   1
-   1967    629  14   0.417  48.15680  41.13844  41.58283   1   1   1
-   1968    629  14   0.417  47.94185  67.35115  40.63246   1   0   1
-   1969    630  13  -0.834  57.99331  55.69311  47.88478   1   2   0
-   1970    630  14   0.417  57.70999  55.65425  48.79826   1   2   0
-   1971    630  14   0.417  57.37284  55.13407  47.41709   1   2   0
-   1972    631  13  -0.834  48.67013  62.47689  45.75332  -1  -1   0
-   1973    631  14   0.417  49.00300  63.35392  45.56291  -1  -1   0
-   1974    631  14   0.417  48.17776  62.23177  44.96992  -1  -1   0
-   1975    632  13  -0.834  63.70160  54.96100  33.30497  -1   0   0
-   1976    632  14   0.417  64.21034  55.41699  32.63452  -1   0   0
-   1977    632  14   0.417  36.84822  54.18301  33.51151   0   0   0
-   1978    633  13  -0.834  61.71933  50.02843  40.52579   1   0  -1
-   1979    633  14   0.417  61.89605  49.89083  39.59516   1   0  -1
-   1980    633  14   0.417  61.20325  50.83404  40.55551   1   0  -1
-   1981    634  13  -0.834  49.51254  64.46386  53.41539   0  -1  -1
-   1982    634  14   0.417  48.93704  63.81647  53.00803   0  -1  -1
-   1983    634  14   0.417  49.96102  63.98252  54.11066   0  -1  -1
-   1984    635  13  -0.834  49.54405  44.64373  31.53722   1   2   1
-   1985    635  14   0.417  49.17415  44.45447  32.39954   1   2   1
-   1986    635  14   0.417  48.78808  44.87386  30.99705   1   2   1
-   1987    636  13  -0.834  55.54392  65.92737  37.61921   0  -1  -1
-   1988    636  14   0.417  56.11408  65.75233  38.36791   0  -1  -1
-   1989    636  14   0.417  56.12096  66.32174  36.96519   0  -1  -1
-   1990    637  13  -0.834  55.12269  51.83986  35.86341   1   0   1
-   1991    637  14   0.417  55.56426  51.26412  35.23910   1   0   1
-   1992    637  14   0.417  54.23658  51.93728  35.51477   1   0   1
-   1993    638  13  -0.834  55.63681  62.23759  37.50835   1  -1   0
-   1994    638  14   0.417  55.30920  61.35525  37.33403   1  -1   0
-   1995    638  14   0.417  56.23965  62.41667  36.78672   1  -1   0
-   1996    639  13  -0.834  39.91450  42.04260  35.59226   0   0   0
-   1997    639  14   0.417  39.72903  41.27571  36.13422   0   0   0
-   1998    639  14   0.417  39.23583  42.02933  34.91737   0   0   0
-   1999    640  13  -0.834  48.26433  59.84813  40.16126   0   1   0
-   2000    640  14   0.417  48.74870  60.67004  40.23938   0   1   0
-   2001    640  14   0.417  47.50743  60.06639  39.61748   0   1   0
-   2002    641  13  -0.834  57.35097  49.28414  48.37687   1   1   1
-   2003    641  14   0.417  57.35715  48.51028  48.94022   1   1   1
-   2004    641  14   0.417  56.55074  49.75049  48.61854   1   1   1
- 
-Velocities
- 
-      1   -0.000671   -0.002823    0.003832
-      2   -0.001597    0.002405   -0.003777
-      3    0.005494    0.003807   -0.002300
-      4   -0.000077    0.004524   -0.000287
-      5    0.003116   -0.007135   -0.034325
-      6   -0.006676    0.004889   -0.001939
-      7    0.003499   -0.004774    0.000159
-      8   -0.003460    0.000694    0.000994
-      9   -0.000065   -0.001353   -0.002848
-     10   -0.001260   -0.002649    0.000699
-     11   -0.002820   -0.002457   -0.005671
-     12    0.005156   -0.005914    0.000984
-     13   -0.002342   -0.001592    0.004306
-     14    0.004397   -0.000231    0.003308
-     15   -0.003258   -0.000006    0.001838
-     16   -0.001637   -0.004429    0.003154
-     17    0.007073   -0.000472   -0.003331
-     18   -0.003380   -0.001390    0.005013
-     19   -0.011019   -0.005332   -0.010451
-     20   -0.005433    0.000844    0.004938
-     21    0.002988    0.000244   -0.009941
-     22   -0.003695    0.006546   -0.007678
-     23    0.009473    0.023276    0.019457
-     24   -0.010016   -0.024193    0.018017
-     25    0.004015    0.008726   -0.000397
-     26   -0.001741   -0.001861    0.007862
-     27   -0.009771   -0.011577   -0.005703
-     28    0.003573    0.006265   -0.005932
-     29    0.004789    0.001987   -0.004620
-     30    0.008858   -0.001064   -0.001455
-     31   -0.001403    0.000613    0.002330
-     32   -0.005808   -0.001620    0.000816
-     33   -0.004160    0.001188   -0.019638
-     34   -0.006899    0.006285    0.013256
-     35    0.000717   -0.000432   -0.006883
-     36    0.002110    0.002628   -0.004683
-     37    0.000765   -0.007298    0.000289
-     38   -0.000128   -0.002893    0.004065
-     39   -0.000411   -0.021741    0.010968
-     40    0.002858    0.000302    0.000042
-     41    0.014233   -0.004599   -0.004060
-     42   -0.001473   -0.003572   -0.006228
-     43    0.009129   -0.002755    0.001456
-     44    0.003931    0.000151    0.003472
-     45    0.001621    0.005391   -0.006087
-     46   -0.004269   -0.001973    0.002735
-     47   -0.006898   -0.001187   -0.003394
-     48   -0.008556   -0.000163   -0.001387
-     49   -0.000633   -0.001754    0.011460
-     50    0.004854   -0.002902   -0.005057
-     51    0.000678    0.003272    0.006218
-     52    0.006502    0.006365   -0.000215
-     53    0.005708    0.012368    0.002955
-     54    0.008627   -0.007839    0.003177
-     55    0.004394    0.000132    0.002346
-     56   -0.004641    0.009426   -0.005548
-     57   -0.004801   -0.024766    0.002851
-     58   -0.002703    0.001589    0.007521
-     59    0.023718   -0.006559    0.003743
-     60   -0.010013   -0.042894   -0.029745
-     61    0.016140   -0.000721   -0.001747
-     62   -0.004871    0.002439    0.001990
-     63    0.009632    0.007144    0.001203
-     64   -0.001150    0.001648   -0.003018
-     65    0.006658   -0.002268    0.006874
-     66   -0.002617    0.003321    0.002230
-     67   -0.000803    0.002802    0.003258
-     68   -0.000984   -0.001579   -0.001813
-     69    0.001316    0.000607    0.003431
-     70   -0.010901    0.000580   -0.004134
-     71    0.005370   -0.003909    0.013130
-     72   -0.012282    0.007114   -0.015100
-     73    0.004641   -0.007554    0.004302
-     74    0.017455    0.013344    0.004896
-     75    0.006200    0.026885    0.020665
-     76   -0.010372    0.000470   -0.005601
-     77   -0.003368   -0.004484    0.010962
-     78    0.012416   -0.004728    0.000719
-     79   -0.005789    0.005198   -0.007541
-     80    0.005480   -0.004049    0.003455
-     81   -0.004935    0.005839   -0.006405
-     82    0.001157   -0.011200    0.018491
-     83   -0.029013   -0.016935    0.021131
-     84   -0.020335    0.020972    0.006071
-     85    0.003304    0.007374   -0.005056
-     86    0.029227    0.010776   -0.013183
-     87    0.001651    0.006570   -0.002085
-     88    0.001533   -0.009172    0.007562
-     89    0.018153   -0.022223    0.015786
-     90   -0.010012   -0.004911    0.002561
-     91    0.000435    0.003941   -0.005468
-     92    0.003301    0.001183   -0.006999
-     93    0.006788    0.011331   -0.004427
-     94    0.001392    0.005663   -0.002907
-     95   -0.001849   -0.002229   -0.003422
-     96   -0.000820    0.005872    0.004561
-     97   -0.003264    0.002461   -0.009257
-     98    0.000160    0.016954   -0.015355
-     99   -0.006597    0.011858    0.000426
-    100    0.001816   -0.005854   -0.001317
-    101   -0.001936   -0.006103    0.018111
-    102    0.024621   -0.022735   -0.000704
-    103   -0.001102    0.008384   -0.003086
-    104    0.012559    0.004375   -0.000361
-    105    0.008377    0.014814   -0.037755
-    106   -0.002851   -0.000200   -0.000722
-    107    0.010701    0.006888   -0.007831
-    108   -0.008490    0.011514    0.009399
-    109   -0.001181    0.001853    0.002176
-    110   -0.018912   -0.023868    0.006706
-    111   -0.000415   -0.001525    0.005751
-    112   -0.001172    0.001329   -0.001270
-    113   -0.006700   -0.006243   -0.006459
-    114    0.000018    0.001429    0.001376
-    115    0.001269    0.002521    0.005249
-    116   -0.002179    0.015666    0.006861
-    117   -0.007158    0.000981    0.007353
-    118    0.001047    0.000840   -0.004404
-    119    0.000974   -0.012527    0.005053
-    120    0.026729    0.008884   -0.003350
-    121    0.001181   -0.004040   -0.002037
-    122    0.006556   -0.007438    0.002656
-    123    0.005056   -0.015002   -0.003727
-    124   -0.002704   -0.003683   -0.001021
-    125    0.025048    0.007258    0.008873
-    126    0.019645   -0.020824   -0.002539
-    127    0.000061    0.001072    0.002612
-    128    0.005132    0.013203    0.018763
-    129    0.033473    0.004804    0.018651
-    130   -0.003459   -0.000309   -0.001348
-    131   -0.008088    0.023660    0.011047
-    132    0.010962    0.031994    0.008711
-    133    0.000181   -0.002894   -0.001677
-    134    0.024049   -0.000711   -0.009405
-    135    0.018702    0.003422   -0.019522
-    136   -0.000836   -0.003270   -0.005700
-    137    0.012246    0.016524    0.001525
-    138    0.006270   -0.011288    0.002224
-    139   -0.005169    0.005097   -0.000688
-    140   -0.006982    0.003044   -0.001383
-    141    0.012227    0.012767    0.004047
-    142   -0.001169    0.006070   -0.007989
-    143    0.005451    0.002569   -0.009841
-    144    0.001825   -0.002822   -0.005341
-    145    0.000911    0.004242   -0.002026
-    146    0.012072   -0.001187   -0.010498
-    147    0.007366    0.005541    0.012099
-    148    0.009820    0.000588    0.001087
-    149    0.013758    0.005140    0.015262
-    150    0.015580    0.003311    0.013079
-    151    0.002031    0.000411    0.003403
-    152   -0.001996    0.003750    0.007387
-    153    0.000790    0.000281   -0.000919
-    154   -0.004168    0.001886   -0.004993
-    155   -0.011049    0.015294    0.001052
-    156   -0.012308    0.010348   -0.003128
-    157   -0.001609   -0.004040   -0.002294
-    158   -0.005715   -0.015529   -0.005700
-    159    0.014489    0.026653    0.004024
-    160    0.004070    0.000866    0.003373
-    161    0.004691    0.005062    0.002569
-    162    0.007082   -0.019961   -0.026174
-    163    0.005501    0.000902   -0.001325
-    164    0.007503    0.001448   -0.001472
-    165    0.013628    0.003649   -0.005952
-    166   -0.000639    0.003162   -0.007271
-    167    0.007342   -0.011001   -0.016849
-    168   -0.018400   -0.004772    0.020839
-    169    0.000214   -0.000386    0.002706
-    170   -0.005862    0.010449   -0.003793
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-   1608    0.016575   -0.019547   -0.006176
-   1609    0.003828    0.000099   -0.002605
-   1610    0.017387    0.007652    0.014875
-   1611    0.012190    0.014852    0.016071
-   1612   -0.003436    0.002187   -0.001035
-   1613   -0.005586   -0.003901    0.006033
-   1614   -0.005884   -0.005331   -0.011796
-   1615   -0.001799   -0.005019    0.004011
-   1616    0.002094   -0.028579    0.008471
-   1617    0.023334    0.020189    0.016696
-   1618   -0.000653   -0.003079   -0.001689
-   1619   -0.005925   -0.004542   -0.007489
-   1620    0.003980    0.000361    0.005598
-   1621   -0.000999    0.004025   -0.003724
-   1622    0.000058    0.024442    0.006515
-   1623    0.011473   -0.013431    0.004073
-   1624    0.002923   -0.003314    0.001931
-   1625    0.003377   -0.006029   -0.008704
-   1626    0.002413    0.015094    0.010447
-   1627    0.003654   -0.000619   -0.001261
-   1628   -0.004232   -0.000930    0.001384
-   1629    0.019160    0.000313   -0.006734
-   1630    0.003534    0.002394   -0.000501
-   1631   -0.008068    0.002953    0.008451
-   1632    0.014612    0.006975   -0.004278
-   1633    0.001620    0.003004    0.003226
-   1634   -0.007605   -0.007788    0.011245
-   1635    0.020296   -0.014907   -0.003043
-   1636   -0.002678   -0.006261    0.001869
-   1637   -0.007968   -0.013586   -0.003793
-   1638   -0.015202   -0.007224   -0.014352
-   1639   -0.005816   -0.003019    0.006480
-   1640   -0.001607   -0.004084    0.006246
-   1641    0.008520   -0.008049    0.002824
-   1642   -0.000658   -0.004008   -0.000300
-   1643   -0.000444    0.000650   -0.012168
-   1644   -0.006399   -0.006883    0.005254
-   1645   -0.001317    0.006093    0.001522
-   1646   -0.010770   -0.004270   -0.010989
-   1647   -0.005520    0.020979    0.012203
-   1648   -0.004763    0.001957    0.003649
-   1649   -0.010531    0.001095    0.022741
-   1650    0.001695   -0.009764   -0.029750
-   1651    0.000561    0.003660    0.004562
-   1652    0.004814   -0.011887   -0.011791
-   1653    0.015151   -0.017660   -0.020515
-   1654   -0.003720   -0.008154    0.002101
-   1655   -0.006836    0.005342    0.006830
-   1656   -0.008891   -0.005752    0.002656
-   1657   -0.004211   -0.006534    0.001470
-   1658    0.024344   -0.009232    0.001415
-   1659   -0.010793   -0.032076   -0.013330
-   1660   -0.000393    0.010082   -0.000260
-   1661   -0.003386    0.024037   -0.002341
-   1662    0.005231   -0.007154    0.002310
-   1663    0.004778    0.000685   -0.001247
-   1664    0.006845   -0.000146   -0.002439
-   1665    0.002831    0.001509   -0.001312
-   1666   -0.004575    0.002015    0.002231
-   1667   -0.008714    0.004773    0.019310
-   1668   -0.009036    0.006437    0.017025
-   1669   -0.001102   -0.003004    0.003294
-   1670    0.004690    0.016121    0.007181
-   1671   -0.000881   -0.003815    0.001639
-   1672   -0.000053   -0.001708    0.002633
-   1673   -0.004620    0.003536    0.000715
-   1674   -0.002636   -0.005429    0.007498
-   1675    0.002307    0.001406    0.002665
-   1676   -0.005270   -0.001969    0.007587
-   1677    0.001417   -0.009022   -0.021912
-   1678    0.000203    0.002930   -0.002177
-   1679    0.003819    0.012652   -0.002939
-   1680   -0.001040    0.005171    0.022221
-   1681   -0.001765    0.004140   -0.001020
-   1682    0.015888   -0.002384   -0.000464
-   1683   -0.019573    0.014814   -0.003047
-   1684   -0.002840   -0.000626    0.000097
-   1685    0.019011   -0.004434   -0.031132
-   1686   -0.011722    0.011711    0.019623
-   1687   -0.000720    0.008278    0.001232
-   1688   -0.000014   -0.005707    0.005722
-   1689    0.006445   -0.004607    0.004541
-   1690   -0.008451   -0.005406   -0.003097
-   1691   -0.025859   -0.004092    0.011942
-   1692    0.003198    0.017013   -0.015979
-   1693    0.001237    0.005482    0.001012
-   1694   -0.003233    0.012773   -0.012817
-   1695   -0.013658   -0.008102    0.007350
-   1696    0.004867    0.002547   -0.001769
-   1697    0.019074   -0.004173    0.005165
-   1698    0.008487    0.001064    0.000080
-   1699    0.002766   -0.001251   -0.001561
-   1700   -0.019200    0.027169   -0.007481
-   1701    0.006036   -0.028485   -0.009388
-   1702   -0.005460    0.002563    0.001784
-   1703   -0.017462    0.006398    0.005231
-   1704   -0.014453    0.005484    0.004388
-   1705    0.002956   -0.001348    0.006512
-   1706    0.009654    0.004653    0.025184
-   1707    0.006226   -0.001478   -0.018062
-   1708    0.003757   -0.000921   -0.000401
-   1709    0.004307   -0.009700   -0.007768
-   1710    0.003780   -0.012914    0.008582
-   1711    0.004846   -0.002032   -0.000808
-   1712   -0.000823   -0.002500   -0.004619
-   1713    0.014769   -0.010350    0.008970
-   1714   -0.001580   -0.000837    0.000021
-   1715   -0.002003   -0.002972   -0.000158
-   1716   -0.004469   -0.000404    0.001257
-   1717   -0.001782    0.001231   -0.003624
-   1718   -0.009550    0.008477   -0.006010
-   1719   -0.003240   -0.001801   -0.002707
-   1720   -0.003131   -0.002749   -0.002782
-   1721   -0.003319   -0.008008   -0.009572
-   1722   -0.003280   -0.008289   -0.009069
-   1723   -0.006776    0.001807    0.000809
-   1724    0.000630    0.005359    0.003033
-   1725    0.016012    0.013546    0.014364
-   1726   -0.005383    0.003683   -0.001052
-   1727   -0.000343   -0.021814   -0.000655
-   1728    0.015975    0.004809   -0.015863
-   1729   -0.002843    0.002136    0.000031
-   1730    0.008511    0.002265   -0.002748
-   1731   -0.026285   -0.002274   -0.004757
-   1732    0.005294   -0.003565    0.004694
-   1733   -0.002668    0.001103   -0.001112
-   1734   -0.009429    0.006969   -0.008965
-   1735   -0.001634    0.000110    0.001819
-   1736   -0.004942    0.001203   -0.007254
-   1737   -0.002655    0.002573   -0.003610
-   1738   -0.004831    0.005860    0.001407
-   1739   -0.014232    0.009476    0.016389
-   1740   -0.017895    0.005674   -0.009379
-   1741    0.003013   -0.002508   -0.001228
-   1742    0.000746    0.006449   -0.005992
-   1743    0.006650   -0.002762    0.000152
-   1744    0.002550   -0.008457    0.001324
-   1745   -0.001868   -0.010233   -0.023525
-   1746    0.003968   -0.007880    0.008439
-   1747   -0.000591    0.004322   -0.003592
-   1748   -0.014424    0.009132    0.003708
-   1749    0.012052   -0.004950   -0.011581
-   1750    0.001849    0.003842   -0.009164
-   1751    0.009453   -0.005684   -0.004817
-   1752    0.001564    0.018776   -0.004831
-   1753    0.000794    0.000968   -0.001710
-   1754   -0.003816   -0.004723   -0.000498
-   1755   -0.011972    0.005633   -0.006975
-   1756   -0.004635    0.005064   -0.004764
-   1757   -0.010722    0.012077   -0.027297
-   1758   -0.003376    0.000707    0.006078
-   1759    0.001092    0.005159   -0.000557
-   1760    0.014326    0.002844   -0.021424
-   1761    0.019579   -0.002405   -0.009532
-   1762   -0.000565    0.006632    0.002294
-   1763   -0.025047    0.006219    0.001583
-   1764   -0.004637   -0.007484    0.007079
-   1765    0.002563   -0.001616   -0.003316
-   1766   -0.001239    0.014897   -0.002355
-   1767   -0.001256   -0.009226    0.009450
-   1768    0.001056    0.005329   -0.003831
-   1769   -0.012555    0.037676    0.021233
-   1770   -0.005969   -0.003116   -0.014248
-   1771    0.000691    0.001302    0.002405
-   1772   -0.015733    0.001224   -0.004288
-   1773    0.006783    0.015986   -0.003342
-   1774    0.002355    0.002897   -0.002965
-   1775   -0.000435    0.005789    0.007980
-   1776    0.014211    0.000855   -0.014841
-   1777   -0.004596   -0.002169    0.000774
-   1778    0.002630   -0.027237    0.012553
-   1779   -0.000727   -0.003394   -0.009924
-   1780    0.001821   -0.001310    0.000540
-   1781    0.005476   -0.002057    0.001588
-   1782    0.008060    0.013457   -0.013767
-   1783    0.003078   -0.007047    0.009501
-   1784   -0.004392   -0.004982    0.015684
-   1785   -0.021173   -0.003917   -0.003013
-   1786    0.001492   -0.007162   -0.003460
-   1787    0.020179    0.025050    0.005018
-   1788   -0.018378   -0.021938    0.007656
-   1789   -0.000363    0.004076   -0.003991
-   1790    0.012179    0.023942   -0.003853
-   1791    0.002207    0.011773    0.006443
-   1792    0.001993    0.000538    0.002365
-   1793    0.008602   -0.013779   -0.007218
-   1794    0.007374    0.001122    0.001108
-   1795    0.003207   -0.011319   -0.004081
-   1796    0.010332   -0.007827   -0.001929
-   1797    0.001869    0.022609    0.012256
-   1798    0.001101    0.003835    0.002357
-   1799   -0.003624    0.011759    0.002745
-   1800    0.001557   -0.002337   -0.004179
-   1801    0.003327   -0.001910   -0.005250
-   1802    0.011996    0.003017    0.013309
-   1803   -0.013682   -0.002775   -0.008939
-   1804   -0.002064   -0.000934    0.000427
-   1805   -0.012146    0.024406   -0.015171
-   1806    0.005030   -0.019570    0.004311
-   1807    0.003003    0.004365    0.002257
-   1808    0.000823    0.000086   -0.005161
-   1809   -0.003001    0.001206    0.008241
-   1810    0.005602   -0.001423    0.002945
-   1811    0.000330    0.001483   -0.011075
-   1812    0.003652    0.009252   -0.000166
-   1813    0.004531   -0.000860   -0.000170
-   1814    0.018728    0.013621    0.031510
-   1815    0.011579   -0.009257   -0.004100
-   1816    0.002862    0.000330   -0.002342
-   1817   -0.003456   -0.001426   -0.004566
-   1818   -0.006589    0.018593    0.018322
-   1819   -0.001663    0.002113    0.003120
-   1820    0.002523    0.005185    0.010725
-   1821   -0.006456   -0.005159    0.018366
-   1822   -0.000677   -0.000638    0.005530
-   1823    0.006499    0.011396    0.003392
-   1824    0.000945   -0.008826   -0.007441
-   1825   -0.002582    0.001006    0.000170
-   1826   -0.000739    0.010378   -0.012944
-   1827   -0.004082   -0.009693    0.012271
-   1828   -0.002259   -0.002179    0.001812
-   1829    0.004365    0.028602    0.007523
-   1830   -0.001047    0.006781   -0.010318
-   1831    0.003053    0.002227    0.004523
-   1832   -0.004297   -0.007295    0.001900
-   1833    0.002925    0.002066    0.004473
-   1834    0.003171    0.000025    0.002189
-   1835    0.001188    0.002838    0.001014
-   1836    0.006142    0.003073   -0.003689
-   1837    0.009818    0.005253    0.006222
-   1838    0.013907   -0.003607    0.006764
-   1839   -0.000327    0.015573   -0.010930
-   1840   -0.003110   -0.005538    0.000400
-   1841    0.006244   -0.021206   -0.003853
-   1842   -0.010299    0.008474    0.021147
-   1843   -0.001053   -0.000598    0.004581
-   1844   -0.013621    0.002557   -0.003175
-   1845   -0.002495    0.000789    0.011106
-   1846   -0.000137   -0.004006   -0.000014
-   1847   -0.017819   -0.013981    0.011316
-   1848   -0.005844   -0.000863   -0.025248
-   1849   -0.002799    0.002996   -0.002499
-   1850   -0.012455    0.012490   -0.004469
-   1851    0.010514    0.009490   -0.009495
-   1852   -0.000560   -0.004144   -0.000656
-   1853   -0.007255    0.002559    0.003817
-   1854    0.004602   -0.007276    0.003469
-   1855    0.000128    0.001144   -0.008402
-   1856    0.008157    0.001721   -0.014464
-   1857   -0.004034    0.002739   -0.008982
-   1858    0.002856    0.004731   -0.003812
-   1859    0.008481   -0.004184   -0.015612
-   1860   -0.004966    0.006658   -0.006541
-   1861    0.005415   -0.007185    0.002622
-   1862   -0.000791    0.004294    0.012806
-   1863    0.006266   -0.008943    0.000048
-   1864   -0.004891   -0.000259    0.002435
-   1865    0.000775   -0.012600    0.009738
-   1866   -0.000239    0.020688    0.014963
-   1867    0.007752    0.006605    0.003522
-   1868    0.005559    0.005449    0.004823
-   1869    0.001382    0.020031   -0.009484
-   1870    0.000269   -0.000837   -0.001948
-   1871   -0.015324    0.006379    0.032972
-   1872   -0.010895   -0.006739    0.002233
-   1873    0.002406   -0.005817   -0.007929
-   1874    0.011974    0.013774    0.020789
-   1875   -0.005616   -0.012309   -0.023698
-   1876   -0.002712   -0.000118    0.000894
-   1877   -0.000559   -0.018665   -0.005699
-   1878   -0.022904   -0.016730    0.007620
-   1879   -0.006235   -0.000119   -0.005440
-   1880   -0.008616    0.001720    0.002602
-   1881   -0.019263    0.001295    0.018377
-   1882   -0.002493    0.002824   -0.002915
-   1883    0.007384    0.000692    0.003462
-   1884   -0.019228   -0.005451    0.005676
-   1885    0.002956    0.004628   -0.002177
-   1886    0.005617    0.021792   -0.005623
-   1887   -0.010771   -0.007154   -0.002600
-   1888   -0.006932   -0.006388    0.001795
-   1889   -0.026638    0.002211    0.017012
-   1890   -0.006429   -0.013703    0.021233
-   1891    0.004179    0.001508   -0.002942
-   1892   -0.015358    0.009799   -0.025507
-   1893   -0.009827    0.001263   -0.015038
-   1894    0.002515    0.004808   -0.006083
-   1895   -0.001395   -0.005178    0.010798
-   1896    0.005498    0.001296   -0.013456
-   1897   -0.006679    0.000004    0.000833
-   1898   -0.006339    0.003210    0.000555
-   1899   -0.007815   -0.000155    0.006317
-   1900   -0.003334   -0.000730   -0.000139
-   1901   -0.003197   -0.021225   -0.009098
-   1902    0.003310   -0.008203   -0.004863
-   1903   -0.007379    0.001152   -0.003847
-   1904   -0.008175    0.003836   -0.004939
-   1905   -0.007216    0.002039   -0.012076
-   1906   -0.002751   -0.006050   -0.001404
-   1907   -0.005827    0.008129    0.005351
-   1908    0.010377    0.010628    0.018761
-   1909   -0.002571   -0.007065    0.006215
-   1910   -0.004848   -0.014622    0.001577
-   1911   -0.004351   -0.002361    0.020679
-   1912    0.006139    0.001291    0.002464
-   1913    0.004939    0.003608    0.002097
-   1914    0.004274    0.000152    0.002451
-   1915    0.002989    0.000832   -0.000352
-   1916   -0.014159   -0.000914    0.002187
-   1917    0.012237   -0.003167    0.009134
-   1918   -0.004575   -0.001662    0.000082
-   1919   -0.007883   -0.002056    0.002571
-   1920   -0.003336   -0.001305   -0.000658
-   1921    0.004366    0.000439    0.001158
-   1922   -0.000155    0.003368    0.010592
-   1923   -0.014972   -0.009424   -0.018312
-   1924   -0.000613   -0.002374    0.000797
-   1925    0.007460   -0.016336   -0.000977
-   1926   -0.006787    0.004573    0.010255
-   1927   -0.002452   -0.000122    0.000124
-   1928   -0.015584   -0.009431   -0.007285
-   1929   -0.000101    0.008080   -0.015191
-   1930    0.002197    0.002310   -0.001612
-   1931    0.016237   -0.005090    0.018070
-   1932    0.001709   -0.003220   -0.011865
-   1933   -0.001150    0.000898    0.004173
-   1934    0.000323   -0.000312   -0.014495
-   1935    0.000516   -0.000491   -0.011422
-   1936   -0.005815   -0.002965    0.000187
-   1937    0.008195    0.018425   -0.027236
-   1938   -0.010921   -0.007575   -0.002217
-   1939   -0.004740    0.002745    0.006330
-   1940    0.002035    0.006523    0.010880
-   1941   -0.012191    0.004818    0.006605
-   1942   -0.003197   -0.004418   -0.003375
-   1943    0.003590   -0.017196    0.008070
-   1944    0.004548    0.006106    0.016045
-   1945    0.005444    0.002200    0.004561
-   1946    0.004448    0.009092   -0.001577
-   1947   -0.000522    0.006033    0.006559
-   1948    0.005450    0.001267    0.002269
-   1949    0.027952   -0.012604    0.001935
-   1950   -0.004826   -0.018174    0.014813
-   1951    0.005498   -0.000626    0.001156
-   1952    0.001428   -0.010472    0.000805
-   1953   -0.010198   -0.005573   -0.014564
-   1954    0.001605   -0.006572    0.005587
-   1955   -0.002403   -0.004981    0.000460
-   1956    0.010287   -0.003414    0.005774
-   1957   -0.005679    0.003540   -0.003175
-   1958   -0.005054    0.005203   -0.002733
-   1959   -0.006462    0.003843    0.002657
-   1960   -0.006606   -0.002499   -0.001538
-   1961    0.027567   -0.002565    0.034908
-   1962    0.001905   -0.003739   -0.001134
-   1963   -0.000871    0.002779    0.006534
-   1964   -0.013473   -0.002631    0.001200
-   1965   -0.008136    0.003625    0.001725
-   1966    0.002375   -0.002767   -0.000214
-   1967    0.015603    0.001192    0.006785
-   1968   -0.008229    0.002751    0.010337
-   1969   -0.002111   -0.006139    0.006236
-   1970    0.025783   -0.003684    0.015052
-   1971   -0.008026   -0.018580    0.028847
-   1972   -0.001966   -0.005103    0.002533
-   1973    0.025504   -0.012928    0.014439
-   1974    0.015919    0.008653   -0.013047
-   1975   -0.002145   -0.003853   -0.002353
-   1976    0.020573    0.023626    0.033600
-   1977    0.002418   -0.000127    0.000258
-   1978   -0.000168   -0.002747    0.002505
-   1979    0.011847    0.007945    0.003222
-   1980    0.002222   -0.001343    0.005437
-   1981   -0.004734    0.003071   -0.000955
-   1982    0.003752   -0.001882   -0.005052
-   1983   -0.008195    0.007844    0.004577
-   1984    0.007575    0.002209   -0.000466
-   1985   -0.005510    0.009650   -0.004399
-   1986    0.018263    0.019292   -0.008157
-   1987   -0.005098   -0.001581   -0.000328
-   1988   -0.004522   -0.021884   -0.005509
-   1989   -0.001598   -0.001668    0.002704
-   1990   -0.000494    0.002205    0.012458
-   1991    0.003153    0.001522    0.015672
-   1992   -0.000092   -0.002603    0.010098
-   1993    0.001919   -0.007389    0.001539
-   1994   -0.002690   -0.003376   -0.009963
-   1995   -0.005006    0.002932   -0.001670
-   1996   -0.003089   -0.005736    0.003689
-   1997    0.010713   -0.027613   -0.023000
-   1998   -0.006878    0.009457    0.006998
-   1999   -0.001817    0.000266   -0.004238
-   2000   -0.010974    0.005190    0.000117
-   2001   -0.008937   -0.003277    0.004337
-   2002   -0.000987   -0.001334   -0.004265
-   2003   -0.022280   -0.011677   -0.018343
-   2004   -0.010076   -0.005729   -0.026032
- 
-Bonds
- 
-     1   3      1      7
-     2   2      1      3
-     3   1      1      2
-     4   4      2      5
-     5   4      2      6
-     6   4      2      4
-     7   6      7     19
-     8   5      7      8
-     9   1      8      9
-    10   7      8     11
-    11   8      8     20
-    12   3      9     28
-    13   2      9     10
-    14  10     11     21
-    15   9     11     12
-    16  10     11     22
-    17  11     12     14
-    18  11     12     13
-    19  12     13     23
-    20  11     13     15
-    21  12     14     24
-    22  11     14     16
-    23  11     15     17
-    24  12     15     25
-    25  11     16     17
-    26  12     16     26
-    27  13     17     18
-    28  14     18     27
-    29   5     28     29
-    30   6     28     32
-    31   1     29     30
-    32   8     29     33
-    33   8     29     34
-    34   3     30     35
-    35   2     30     31
-    36   5     35     36
-    37   6     35     39
-    38   1     36     37
-    39   8     36     40
-    40   8     36     41
-    41   2     37     38
-    42   3     37     42
-    43   6     42     53
-    44   5     42     43
-    45   1     43     44
-    46   7     43     46
-    47   8     43     54
-    48   3     44     62
-    49   2     44     45
-    50  10     46     56
-    51  10     46     55
-    52   9     46     47
-    53  11     47     48
-    54  11     47     49
-    55  11     48     50
-    56  12     48     57
-    57  11     49     51
-    58  12     49     58
-    59  11     50     52
-    60  12     50     59
-    61  11     51     52
-    62  12     51     60
-    63  12     52     61
-    64   6     62     70
-    65   5     62     63
-    66   7     63     66
-    67   1     63     64
-    68   8     63     71
-    69   2     64     65
-    70   3     64     79
-    71  15     66     67
-    72  10     66     73
-    73  10     66     72
-    74  10     67     75
-    75  10     67     74
-    76  16     67     68
-    77  17     68     69
-    78   4     69     76
-    79   4     69     78
-    80   4     69     77
-    81   5     79     80
-    82   6     79     81
-    83   4     80     84
-    84   4     80     83
-    85   4     80     82
-    86  18     85     86
-    87  18     85     87
-    88  18     88     90
-    89  18     88     89
-    90  18     91     93
-    91  18     91     92
-    92  18     94     96
-    93  18     94     95
-    94  18     97     98
-    95  18     97     99
-    96  18    100    101
-    97  18    100    102
-    98  18    103    104
-    99  18    103    105
-   100  18    106    107
-   101  18    106    108
-   102  18    109    111
-   103  18    109    110
-   104  18    112    114
-   105  18    112    113
-   106  18    115    116
-   107  18    115    117
-   108  18    118    120
-   109  18    118    119
-   110  18    121    123
-   111  18    121    122
-   112  18    124    126
-   113  18    124    125
-   114  18    127    128
-   115  18    127    129
-   116  18    130    132
-   117  18    130    131
-   118  18    133    134
-   119  18    133    135
-   120  18    136    137
-   121  18    136    138
-   122  18    139    140
-   123  18    139    141
-   124  18    142    144
-   125  18    142    143
-   126  18    145    147
-   127  18    145    146
-   128  18    148    150
-   129  18    148    149
-   130  18    151    152
-   131  18    151    153
-   132  18    154    156
-   133  18    154    155
-   134  18    157    159
-   135  18    157    158
-   136  18    160    162
-   137  18    160    161
-   138  18    163    164
-   139  18    163    165
-   140  18    166    168
-   141  18    166    167
-   142  18    169    171
-   143  18    169    170
-   144  18    172    174
-   145  18    172    173
-   146  18    175    177
-   147  18    175    176
-   148  18    178    180
-   149  18    178    179
-   150  18    181    182
-   151  18    181    183
-   152  18    184    186
-   153  18    184    185
-   154  18    187    188
-   155  18    187    189
-   156  18    190    191
-   157  18    190    192
-   158  18    193    194
-   159  18    193    195
-   160  18    196    197
-   161  18    196    198
-   162  18    199    201
-   163  18    199    200
-   164  18    202    204
-   165  18    202    203
-   166  18    205    206
-   167  18    205    207
-   168  18    208    210
-   169  18    208    209
-   170  18    211    212
-   171  18    211    213
-   172  18    214    215
-   173  18    214    216
-   174  18    217    219
-   175  18    217    218
-   176  18    220    222
-   177  18    220    221
-   178  18    223    224
-   179  18    223    225
-   180  18    226    228
-   181  18    226    227
-   182  18    229    231
-   183  18    229    230
-   184  18    232    233
-   185  18    232    234
-   186  18    235    236
-   187  18    235    237
-   188  18    238    240
-   189  18    238    239
-   190  18    241    242
-   191  18    241    243
-   192  18    244    246
-   193  18    244    245
-   194  18    247    248
-   195  18    247    249
-   196  18    250    251
-   197  18    250    252
-   198  18    253    254
-   199  18    253    255
-   200  18    256    257
-   201  18    256    258
-   202  18    259    261
-   203  18    259    260
-   204  18    262    264
-   205  18    262    263
-   206  18    265    266
-   207  18    265    267
-   208  18    268    269
-   209  18    268    270
-   210  18    271    272
-   211  18    271    273
-   212  18    274    275
-   213  18    274    276
-   214  18    277    279
-   215  18    277    278
-   216  18    280    282
-   217  18    280    281
-   218  18    283    284
-   219  18    283    285
-   220  18    286    287
-   221  18    286    288
-   222  18    289    290
-   223  18    289    291
-   224  18    292    294
-   225  18    292    293
-   226  18    295    296
-   227  18    295    297
-   228  18    298    299
-   229  18    298    300
-   230  18    301    303
-   231  18    301    302
-   232  18    304    305
-   233  18    304    306
-   234  18    307    309
-   235  18    307    308
-   236  18    310    311
-   237  18    310    312
-   238  18    313    314
-   239  18    313    315
-   240  18    316    317
-   241  18    316    318
-   242  18    319    321
-   243  18    319    320
-   244  18    322    323
-   245  18    322    324
-   246  18    325    327
-   247  18    325    326
-   248  18    328    329
-   249  18    328    330
-   250  18    331    332
-   251  18    331    333
-   252  18    334    335
-   253  18    334    336
-   254  18    337    339
-   255  18    337    338
-   256  18    340    341
-   257  18    340    342
-   258  18    343    344
-   259  18    343    345
-   260  18    346    347
-   261  18    346    348
-   262  18    349    350
-   263  18    349    351
-   264  18    352    353
-   265  18    352    354
-   266  18    355    356
-   267  18    355    357
-   268  18    358    359
-   269  18    358    360
-   270  18    361    362
-   271  18    361    363
-   272  18    364    365
-   273  18    364    366
-   274  18    367    369
-   275  18    367    368
-   276  18    370    372
-   277  18    370    371
-   278  18    373    374
-   279  18    373    375
-   280  18    376    378
-   281  18    376    377
-   282  18    379    381
-   283  18    379    380
-   284  18    382    383
-   285  18    382    384
-   286  18    385    386
-   287  18    385    387
-   288  18    388    390
-   289  18    388    389
-   290  18    391    393
-   291  18    391    392
-   292  18    394    395
-   293  18    394    396
-   294  18    397    399
-   295  18    397    398
-   296  18    400    402
-   297  18    400    401
-   298  18    403    405
-   299  18    403    404
-   300  18    406    407
-   301  18    406    408
-   302  18    409    411
-   303  18    409    410
-   304  18    412    413
-   305  18    412    414
-   306  18    415    417
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-   308  18    418    420
-   309  18    418    419
-   310  18    421    422
-   311  18    421    423
-   312  18    424    425
-   313  18    424    426
-   314  18    427    428
-   315  18    427    429
-   316  18    430    432
-   317  18    430    431
-   318  18    433    435
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-   340  18    466    467
-   341  18    466    468
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-   375  18    517    519
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-   385  18    532    534
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-  1300  18   1906   1908
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-  1302  18   1909   1911
-  1303  18   1909   1910
-  1304  18   1912   1913
-  1305  18   1912   1914
-  1306  18   1915   1916
-  1307  18   1915   1917
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-  1309  18   1918   1919
-  1310  18   1921   1923
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-  1361  18   1996   1997
-  1362  18   1999   2000
-  1363  18   1999   2001
-  1364  18   2002   2004
-  1365  18   2002   2003
- 
-Angles
- 
-     1   5      2      1      7
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-     3   6      3      1      7
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-   488  31   1109   1108   1110
-   489  31   1112   1111   1113
-   490  31   1115   1114   1116
-   491  31   1118   1117   1119
-   492  31   1121   1120   1122
-   493  31   1124   1123   1125
-   494  31   1127   1126   1128
-   495  31   1130   1129   1131
-   496  31   1133   1132   1134
-   497  31   1136   1135   1137
-   498  31   1139   1138   1140
-   499  31   1142   1141   1143
-   500  31   1145   1144   1146
-   501  31   1148   1147   1149
-   502  31   1151   1150   1152
-   503  31   1154   1153   1155
-   504  31   1157   1156   1158
-   505  31   1160   1159   1161
-   506  31   1163   1162   1164
-   507  31   1166   1165   1167
-   508  31   1169   1168   1170
-   509  31   1172   1171   1173
-   510  31   1175   1174   1176
-   511  31   1178   1177   1179
-   512  31   1181   1180   1182
-   513  31   1184   1183   1185
-   514  31   1187   1186   1188
-   515  31   1190   1189   1191
-   516  31   1193   1192   1194
-   517  31   1196   1195   1197
-   518  31   1199   1198   1200
-   519  31   1202   1201   1203
-   520  31   1205   1204   1206
-   521  31   1208   1207   1209
-   522  31   1211   1210   1212
-   523  31   1214   1213   1215
-   524  31   1217   1216   1218
-   525  31   1220   1219   1221
-   526  31   1223   1222   1224
-   527  31   1226   1225   1227
-   528  31   1229   1228   1230
-   529  31   1232   1231   1233
-   530  31   1235   1234   1236
-   531  31   1238   1237   1239
-   532  31   1241   1240   1242
-   533  31   1244   1243   1245
-   534  31   1247   1246   1248
-   535  31   1250   1249   1251
-   536  31   1253   1252   1254
-   537  31   1256   1255   1257
-   538  31   1259   1258   1260
-   539  31   1262   1261   1263
-   540  31   1265   1264   1266
-   541  31   1268   1267   1269
-   542  31   1271   1270   1272
-   543  31   1274   1273   1275
-   544  31   1277   1276   1278
-   545  31   1280   1279   1281
-   546  31   1283   1282   1284
-   547  31   1286   1285   1287
-   548  31   1289   1288   1290
-   549  31   1292   1291   1293
-   550  31   1295   1294   1296
-   551  31   1298   1297   1299
-   552  31   1301   1300   1302
-   553  31   1304   1303   1305
-   554  31   1307   1306   1308
-   555  31   1310   1309   1311
-   556  31   1313   1312   1314
-   557  31   1316   1315   1317
-   558  31   1319   1318   1320
-   559  31   1322   1321   1323
-   560  31   1325   1324   1326
-   561  31   1328   1327   1329
-   562  31   1331   1330   1332
-   563  31   1334   1333   1335
-   564  31   1337   1336   1338
-   565  31   1340   1339   1341
-   566  31   1343   1342   1344
-   567  31   1346   1345   1347
-   568  31   1349   1348   1350
-   569  31   1352   1351   1353
-   570  31   1355   1354   1356
-   571  31   1358   1357   1359
-   572  31   1361   1360   1362
-   573  31   1364   1363   1365
-   574  31   1367   1366   1368
-   575  31   1370   1369   1371
-   576  31   1373   1372   1374
-   577  31   1376   1375   1377
-   578  31   1379   1378   1380
-   579  31   1382   1381   1383
-   580  31   1385   1384   1386
-   581  31   1388   1387   1389
-   582  31   1391   1390   1392
-   583  31   1394   1393   1395
-   584  31   1397   1396   1398
-   585  31   1400   1399   1401
-   586  31   1403   1402   1404
-   587  31   1406   1405   1407
-   588  31   1409   1408   1410
-   589  31   1412   1411   1413
-   590  31   1415   1414   1416
-   591  31   1418   1417   1419
-   592  31   1421   1420   1422
-   593  31   1424   1423   1425
-   594  31   1427   1426   1428
-   595  31   1430   1429   1431
-   596  31   1433   1432   1434
-   597  31   1436   1435   1437
-   598  31   1439   1438   1440
-   599  31   1442   1441   1443
-   600  31   1445   1444   1446
-   601  31   1448   1447   1449
-   602  31   1451   1450   1452
-   603  31   1454   1453   1455
-   604  31   1457   1456   1458
-   605  31   1460   1459   1461
-   606  31   1463   1462   1464
-   607  31   1466   1465   1467
-   608  31   1469   1468   1470
-   609  31   1472   1471   1473
-   610  31   1475   1474   1476
-   611  31   1478   1477   1479
-   612  31   1481   1480   1482
-   613  31   1484   1483   1485
-   614  31   1487   1486   1488
-   615  31   1490   1489   1491
-   616  31   1493   1492   1494
-   617  31   1496   1495   1497
-   618  31   1499   1498   1500
-   619  31   1502   1501   1503
-   620  31   1505   1504   1506
-   621  31   1508   1507   1509
-   622  31   1511   1510   1512
-   623  31   1514   1513   1515
-   624  31   1517   1516   1518
-   625  31   1520   1519   1521
-   626  31   1523   1522   1524
-   627  31   1526   1525   1527
-   628  31   1529   1528   1530
-   629  31   1532   1531   1533
-   630  31   1535   1534   1536
-   631  31   1538   1537   1539
-   632  31   1541   1540   1542
-   633  31   1544   1543   1545
-   634  31   1547   1546   1548
-   635  31   1550   1549   1551
-   636  31   1553   1552   1554
-   637  31   1556   1555   1557
-   638  31   1559   1558   1560
-   639  31   1562   1561   1563
-   640  31   1565   1564   1566
-   641  31   1568   1567   1569
-   642  31   1571   1570   1572
-   643  31   1574   1573   1575
-   644  31   1577   1576   1578
-   645  31   1580   1579   1581
-   646  31   1583   1582   1584
-   647  31   1586   1585   1587
-   648  31   1589   1588   1590
-   649  31   1592   1591   1593
-   650  31   1595   1594   1596
-   651  31   1598   1597   1599
-   652  31   1601   1600   1602
-   653  31   1604   1603   1605
-   654  31   1607   1606   1608
-   655  31   1610   1609   1611
-   656  31   1613   1612   1614
-   657  31   1616   1615   1617
-   658  31   1619   1618   1620
-   659  31   1622   1621   1623
-   660  31   1625   1624   1626
-   661  31   1628   1627   1629
-   662  31   1631   1630   1632
-   663  31   1634   1633   1635
-   664  31   1637   1636   1638
-   665  31   1640   1639   1641
-   666  31   1643   1642   1644
-   667  31   1646   1645   1647
-   668  31   1649   1648   1650
-   669  31   1652   1651   1653
-   670  31   1655   1654   1656
-   671  31   1658   1657   1659
-   672  31   1661   1660   1662
-   673  31   1664   1663   1665
-   674  31   1667   1666   1668
-   675  31   1670   1669   1671
-   676  31   1673   1672   1674
-   677  31   1676   1675   1677
-   678  31   1679   1678   1680
-   679  31   1682   1681   1683
-   680  31   1685   1684   1686
-   681  31   1688   1687   1689
-   682  31   1691   1690   1692
-   683  31   1694   1693   1695
-   684  31   1697   1696   1698
-   685  31   1700   1699   1701
-   686  31   1703   1702   1704
-   687  31   1706   1705   1707
-   688  31   1709   1708   1710
-   689  31   1712   1711   1713
-   690  31   1715   1714   1716
-   691  31   1718   1717   1719
-   692  31   1721   1720   1722
-   693  31   1724   1723   1725
-   694  31   1727   1726   1728
-   695  31   1730   1729   1731
-   696  31   1733   1732   1734
-   697  31   1736   1735   1737
-   698  31   1739   1738   1740
-   699  31   1742   1741   1743
-   700  31   1745   1744   1746
-   701  31   1748   1747   1749
-   702  31   1751   1750   1752
-   703  31   1754   1753   1755
-   704  31   1757   1756   1758
-   705  31   1760   1759   1761
-   706  31   1763   1762   1764
-   707  31   1766   1765   1767
-   708  31   1769   1768   1770
-   709  31   1772   1771   1773
-   710  31   1775   1774   1776
-   711  31   1778   1777   1779
-   712  31   1781   1780   1782
-   713  31   1784   1783   1785
-   714  31   1787   1786   1788
-   715  31   1790   1789   1791
-   716  31   1793   1792   1794
-   717  31   1796   1795   1797
-   718  31   1799   1798   1800
-   719  31   1802   1801   1803
-   720  31   1805   1804   1806
-   721  31   1808   1807   1809
-   722  31   1811   1810   1812
-   723  31   1814   1813   1815
-   724  31   1817   1816   1818
-   725  31   1820   1819   1821
-   726  31   1823   1822   1824
-   727  31   1826   1825   1827
-   728  31   1829   1828   1830
-   729  31   1832   1831   1833
-   730  31   1835   1834   1836
-   731  31   1838   1837   1839
-   732  31   1841   1840   1842
-   733  31   1844   1843   1845
-   734  31   1847   1846   1848
-   735  31   1850   1849   1851
-   736  31   1853   1852   1854
-   737  31   1856   1855   1857
-   738  31   1859   1858   1860
-   739  31   1862   1861   1863
-   740  31   1865   1864   1866
-   741  31   1868   1867   1869
-   742  31   1871   1870   1872
-   743  31   1874   1873   1875
-   744  31   1877   1876   1878
-   745  31   1880   1879   1881
-   746  31   1883   1882   1884
-   747  31   1886   1885   1887
-   748  31   1889   1888   1890
-   749  31   1892   1891   1893
-   750  31   1895   1894   1896
-   751  31   1898   1897   1899
-   752  31   1901   1900   1902
-   753  31   1904   1903   1905
-   754  31   1907   1906   1908
-   755  31   1910   1909   1911
-   756  31   1913   1912   1914
-   757  31   1916   1915   1917
-   758  31   1919   1918   1920
-   759  31   1922   1921   1923
-   760  31   1925   1924   1926
-   761  31   1928   1927   1929
-   762  31   1931   1930   1932
-   763  31   1934   1933   1935
-   764  31   1937   1936   1938
-   765  31   1940   1939   1941
-   766  31   1943   1942   1944
-   767  31   1946   1945   1947
-   768  31   1949   1948   1950
-   769  31   1952   1951   1953
-   770  31   1955   1954   1956
-   771  31   1958   1957   1959
-   772  31   1961   1960   1962
-   773  31   1964   1963   1965
-   774  31   1967   1966   1968
-   775  31   1970   1969   1971
-   776  31   1973   1972   1974
-   777  31   1976   1975   1977
-   778  31   1979   1978   1980
-   779  31   1982   1981   1983
-   780  31   1985   1984   1986
-   781  31   1988   1987   1989
-   782  31   1991   1990   1992
-   783  31   1994   1993   1995
-   784  31   1997   1996   1998
-   785  31   2000   1999   2001
-   786  31   2003   2002   2004
- 
-Dihedrals
- 
-     1   6      3      1      7      8
-     2   6      2      1      7     19
-     3   4      2      1      7      8
-     4   5      2      1      7      8
-     5   6      3      1      7     19
-     6   3      3      1      2      4
-     7   3      3      1      2      6
-     8   3      3      1      2      5
-     9   3      5      2      1      7
-    10   3      4      2      1      7
-    11   3      6      2      1      7
-    12   3     19      7      8     20
-    13   1      1      7      8      9
-    14   3      1      7      8     20
-    15   2      1      7      8     11
-    16   8      9      8     11     22
-    17   3      7      8      9     10
-    18   7      7      8      9     28
-    19   8      7      8     11     21
-    20   8      7      8     11     12
-    21   3      9      8      7     19
-    22   3     11      8      9     28
-    23   8      7      8     11     22
-    24   3     11      8      7     19
-    25  10      9      8     11     12
-    26   3     20      8      9     28
-    27   8      9      8     11     21
-    28   8     20      8     11     22
-    29   8     20      8     11     21
-    30   4      8      9     28     29
-    31   5      8      9     28     29
-    32   6     10      9     28     29
-    33  11     10      9      8     11
-    34   6     10      9     28     32
-    35   3     10      9      8     20
-    36   6      8      9     28     32
-    37   9      8     11     12     13
-    38   8     12     11      8     20
-    39   9      8     11     12     14
-    40  14     14     12     13     15
-    41  13     13     12     14     24
-    42   3     13     12     11     22
-    43  14     13     12     14     16
-    44   3     14     12     11     22
-    45   3     13     12     11     21
-    46  13     11     12     14     24
-    47  12     11     12     14     16
-    48   3     14     12     11     21
-    49  13     11     12     13     23
-    50  13     14     12     13     23
-    51  12     11     12     13     15
-    52  16     23     13     15     25
-    53  13     12     13     15     25
-    54  14     12     13     15     17
-    55  14     12     14     16     17
-    56  13     12     14     16     26
-    57  16     24     14     16     26
-    58  12     13     15     17     18
-    59  13     17     15     13     23
-    60  14     13     15     17     16
-    61  12     14     16     17     18
-    62  13     17     16     14     24
-    63  14     14     16     17     15
-    64  15     16     17     18     27
-    65  13     15     17     16     26
-    66  13     18     17     15     25
-    67  15     15     17     18     27
-    68  13     16     17     15     25
-    69  13     18     17     16     26
-    70   1      9     28     29     30
-    71   3     32     28     29     33
-    72   3      9     28     29     33
-    73   3      9     28     29     34
-    74   3     32     28     29     34
-    75   3     33     29     30     35
-    76   3     30     29     28     32
-    77   3     34     29     30     35
-    78   7     28     29     30     35
-    79   3     28     29     30     31
-    80   6     29     30     35     39
-    81   4     29     30     35     36
-    82   5     29     30     35     36
-    83   3     31     30     29     34
-    84   3     31     30     29     33
-    85   6     31     30     35     39
-    86   6     31     30     35     36
-    87   1     30     35     36     37
-    88   3     39     35     36     41
-    89   3     30     35     36     40
-    90   3     30     35     36     41
-    91   3     39     35     36     40
-    92   3     40     36     37     42
-    93   3     41     36     37     42
-    94   7     35     36     37     42
-    95   3     35     36     37     38
-    96   3     37     36     35     39
-    97   6     38     37     42     53
-    98   3     38     37     36     40
-    99   6     38     37     42     43
-   100   4     36     37     42     43
-   101   6     36     37     42     53
-   102   5     36     37     42     43
-   103   3     38     37     36     41
-   104   3     37     42     43     54
-   105   1     37     42     43     44
-   106   3     53     42     43     54
-   107   2     37     42     43     46
-   108  10     44     43     46     47
-   109   3     44     43     42     53
-   110   8     42     43     46     56
-   111   8     42     43     46     55
-   112   8     42     43     46     47
-   113   3     46     43     42     53
-   114   8     44     43     46     55
-   115   8     54     43     46     56
-   116   7     42     43     44     62
-   117   3     42     43     44     45
-   118   3     46     43     44     62
-   119   3     54     43     44     62
-   120   8     54     43     46     55
-   121   8     44     43     46     56
-   122   5     43     44     62     63
-   123   6     45     44     62     70
-   124   6     43     44     62     70
-   125   4     43     44     62     63
-   126  11     45     44     43     46
-   127   3     45     44     43     54
-   128   6     45     44     62     63
-   129   9     43     46     47     48
-   130   8     47     46     43     54
-   131   9     43     46     47     49
-   132   3     49     47     46     55
-   133  13     46     47     48     57
-   134  14     49     47     48     50
-   135   3     49     47     46     56
-   136  12     46     47     48     50
-   137  12     46     47     49     51
-   138  14     48     47     49     51
-   139  13     46     47     49     58
-   140   3     48     47     46     55
-   141   3     48     47     46     56
-   142  13     48     47     49     58
-   143  13     49     47     48     57
-   144  14     47     48     50     52
-   145  16     57     48     50     59
-   146  13     47     48     50     59
-   147  16     58     49     51     60
-   148  13     47     49     51     60
-   149  14     47     49     51     52
-   150  13     48     50     52     61
-   151  14     48     50     52     51
-   152  16     59     50     52     61
-   153  13     52     50     48     57
-   154  14     49     51     52     50
-   155  13     49     51     52     61
-   156  13     52     51     49     58
-   157  16     60     51     52     61
-   158  13     51     52     50     59
-   159  13     50     52     51     60
-   160   3     70     62     63     71
-   161   2     44     62     63     66
-   162   1     44     62     63     64
-   163   3     44     62     63     71
-   164   8     62     63     66     72
-   165   8     62     63     66     67
-   166   3     71     63     64     79
-   167   3     62     63     64     65
-   168   3     64     63     62     70
-   169   8     62     63     66     73
-   170   7     62     63     64     79
-   171   8     64     63     66     67
-   172   3     66     63     64     79
-   173   8     64     63     66     72
-   174   3     66     63     62     70
-   175   8     71     63     66     73
-   176   8     64     63     66     73
-   177   8     71     63     66     72
-   178   6     63     64     79     81
-   179   6     65     64     79     80
-   180   3     65     64     63     71
-   181   4     63     64     79     80
-   182   6     65     64     79     81
-   183   5     63     64     79     80
-   184  11     65     64     63     66
-   185   8     67     66     63     71
-   186  17     63     66     67     74
-   187  17     72     66     67     75
-   188  17     63     66     67     75
-   189  17     63     66     67     68
-   190  17     73     66     67     74
-   191  17     73     66     67     75
-   192  17     72     66     67     74
-   193  19     66     67     68     69
-   194  21     68     67     66     72
-   195  18     66     67     68     69
-   196  21     68     67     66     73
-   197  20     69     68     67     74
-   198  20     69     68     67     75
-   199  20     67     68     69     77
-   200  20     67     68     69     76
-   201  20     67     68     69     78
-   202   3     81     79     80     83
-   203   3     81     79     80     84
-   204   3     64     79     80     84
-   205   3     81     79     80     82
-   206   3     64     79     80     83
-   207   3     64     79     80     82
- 
-Impropers
- 
-     1   2      7      1      8     19
-     2   1      1      2      7      3
-     3   1      9      8     28     10
-     4   2     28      9     29     32
-     5   1     30     29     35     31
-     6   2     35     30     36     39
-     7   1     37     36     42     38
-     8   2     42     37     43     53
-     9   1     44     43     62     45
-    10   2     62     44     63     70
-    11   1     64     63     79     65
-    12   2     79     64     80     81
diff --git a/tools/replica/example/data.peptide b/tools/replica/example/data.peptide
new file mode 120000
index 0000000000..f523fc92c1
--- /dev/null
+++ b/tools/replica/example/data.peptide
@@ -0,0 +1 @@
+../../../examples/peptide/data.peptide
\ No newline at end of file

From bb0225c02ed7470b3e2a01a824a0a83c1038998e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 5 Sep 2019 14:29:10 -0400
Subject: [PATCH 730/760] clear svector for every invocation. document changes

---
 doc/src/compute_pair_local.txt | 5 ++++-
 src/pair_hybrid.cpp            | 3 ++-
 2 files changed, 6 insertions(+), 2 deletions(-)

diff --git a/doc/src/compute_pair_local.txt b/doc/src/compute_pair_local.txt
index 1460ba18a5..baf394505f 100644
--- a/doc/src/compute_pair_local.txt
+++ b/doc/src/compute_pair_local.txt
@@ -62,7 +62,10 @@ pair styles do not define any additional quantities, so N = 0.  An
 example of ones that do are the "granular pair styles"_pair_gran.html
 which calculate the tangential force between two particles and return
 its components and magnitude acting on atom I for N = 1,2,3,4.  See
-individual pair styles for details.
+individual pair styles for details. When using hybrid pair styles,
+these quantities are the combined lists of the individual quantities
+for the pair styles active for a given pair of atom types padded with
+zeros.
 
 The value {dist} will be in distance "units"_units.html.  The value
 {eng} will be in energy "units"_units.html.  The values {force}, {fx},
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 31f017df12..8374e0cfe6 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -363,7 +363,7 @@ void PairHybrid::flags()
     if (styles[m]->compute_flag) compute_flag = 1;
   }
 
-  // single_extra = sum of all sub-style single_extra
+  // single_extra = list all sub-style single_extra
   // allocate svector
 
   single_extra = 0;
@@ -759,6 +759,7 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
   fforce = 0.0;
   double esum = 0.0;
   int n = 0;
+  if (single_extra) memset(svector,0,single_extra*sizeof(double));
 
   for (int m = 0; m < nmap[itype][jtype]; m++) {
     if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {

From 4fdece59a593d9257d298eeda8db2869d3041e49 Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Thu, 5 Sep 2019 21:19:57 -0700
Subject: [PATCH 731/760] (a)fixed bz2 import, (b)linked to data.peptide in
 examples/peptide, (c)added a runlog

---
 tools/replica/example/data.peptide   | 6531 --------------------------
 tools/replica/example/in.peptide     |    2 +-
 tools/replica/example/run.sh         |    7 +-
 tools/replica/example/runlog.05Sep19 |  249 +
 tools/replica/reorder_remd_traj.py   |    2 +-
 5 files changed, 256 insertions(+), 6535 deletions(-)
 delete mode 100644 tools/replica/example/data.peptide
 create mode 100644 tools/replica/example/runlog.05Sep19

diff --git a/tools/replica/example/data.peptide b/tools/replica/example/data.peptide
deleted file mode 100644
index f9dfb6e485..0000000000
--- a/tools/replica/example/data.peptide
+++ /dev/null
@@ -1,6531 +0,0 @@
-LAMMPS Description
- 
-        2004  atoms
-        1365  bonds
-         786  angles
-         207  dihedrals
-          12  impropers
- 
-          14  atom types
-          18  bond types
-          31  angle types
-          21  dihedral types
-           2  improper types
- 
- 36.840194 64.211560 xlo xhi
- 41.013691 68.385058 ylo yhi
- 29.768095 57.139462 zlo zhi
- 
-Masses
- 
-  1 12.0110
-  2 12.0110
-  3 15.9990
-  4  1.0080
-  5 14.0070
-  6 12.0110
-  7 12.0110
-  8 12.0110
-  9 15.9990
- 10  1.0080
- 11  1.0080
- 12 32.0660
- 13 16.0000
- 14  1.0100
- 
-Pair Coeffs
- 
-  1    0.110000    3.563595    0.110000    3.563595
-  2    0.080000    3.670503    0.010000    3.385415
-  3    0.120000    3.029056    0.120000    2.494516
-  4    0.022000    2.351973    0.022000    2.351973
-  5    0.200000    3.296325    0.200000    2.761786
-  6    0.020000    4.053589    0.010000    3.385415
-  7    0.055000    3.875410    0.010000    3.385415
-  8    0.070000    3.550053    0.070000    3.550053
-  9    0.152100    3.153782    0.152100    3.153782
- 10    0.046000    0.400014    0.046000    0.400014
- 11    0.030000    2.420037    0.030000    2.420037
- 12    0.450000    3.563595    0.450000    3.563595
- 13    0.152100    3.150570    0.152100    3.150570
- 14    0.046000    0.400014    0.046000    0.400014
- 
-Bond Coeffs
- 
-  1  249.999999    1.490000
-  2  620.000001    1.230000
-  3  370.000000    1.345000
-  4  322.000001    1.111000
-  5  319.999999    1.430000
-  6  440.000000    0.997000
-  7  222.500001    1.538000
-  8  330.000001    1.080000
-  9  230.000000    1.490000
- 10  309.000001    1.111000
- 11  305.000000    1.375000
- 12  340.000001    1.080000
- 13  334.300000    1.411000
- 14  545.000001    0.960000
- 15  222.500001    1.530000
- 16  198.000000    1.818000
- 17  239.999999    1.816000
- 18  450.000000    0.957200
- 
-Angle Coeffs
- 
-  1   33.000000  109.500000   30.000000    2.163000
-  2   50.000000  120.000000    0.000000    0.000000
-  3   34.000000  123.000000    0.000000    0.000000
-  4   80.000000  121.000000    0.000000    0.000000
-  5   80.000000  116.500000    0.000000    0.000000
-  6   80.000000  122.500000    0.000000    0.000000
-  7   35.500000  108.400000    5.400000    1.802000
-  8   50.000000  107.000000    0.000000    0.000000
-  9   70.000000  113.500000    0.000000    0.000000
- 10   48.000000  108.000000    0.000000    0.000000
- 11   35.000000  117.000000    0.000000    0.000000
- 12   51.800000  107.500000    0.000000    0.000000
- 13   33.430000  110.100000   22.530000    2.179000
- 14   52.000000  108.000000    0.000000    0.000000
- 15   50.000000  109.500000    0.000000    0.000000
- 16   35.000000  111.000000    0.000000    0.000000
- 17   45.800000  122.300000    0.000000    0.000000
- 18   49.300000  107.500000    0.000000    0.000000
- 19   40.000000  120.000000   35.000000    2.416200
- 20   30.000000  120.000000   22.000000    2.152500
- 21   45.200000  120.000000    0.000000    0.000000
- 22   65.000000  108.000000    0.000000    0.000000
- 23   35.500000  109.000000    5.400000    1.802000
- 24   36.000000  115.000000    0.000000    0.000000
- 25   58.350000  113.500000   11.160000    2.561000
- 26   58.000000  114.500000    0.000000    0.000000
- 27   26.500000  110.100000   22.530000    2.179000
- 28   34.000000   95.000000    0.000000    0.000000
- 29   46.100000  111.300000    0.000000    0.000000
- 30   51.500000  109.500000    0.000000    0.000000
- 31   55.000000  104.520000    0.000000    0.000000
- 
-Dihedral Coeffs
- 
-  1    0.200000   1 180    1.000000
-  2    1.800000   1   0    1.000000
-  3    0.000000   1   0    1.000000
-  4    1.600000   1   0    0.500000
-  5    2.500000   2 180    0.500000
-  6    2.500000   2 180    1.000000
-  7    0.600000   1   0    1.000000
-  8    0.200000   3   0    1.000000
-  9    0.230000   2 180    1.000000
- 10    0.040000   3   0    1.000000
- 11    1.400000   1   0    1.000000
- 12    3.100000   2 180    1.000000
- 13    4.200000   2 180    1.000000
- 14    3.100000   2 180    0.500000
- 15    0.990000   2 180    1.000000
- 16    2.400000   2 180    1.000000
- 17    0.195000   3   0    1.000000
- 18    0.240000   1 180    0.500000
- 19    0.370000   3   0    0.500000
- 20    0.280000   3   0    1.000000
- 21    0.010000   3   0    1.000000
- 
-Improper Coeffs
- 
-  1  120.000000    0.000000
-  2   20.000000    0.000000
- 
-Atoms
- 
-      1      1   1   0.510  43.99993  58.52678  36.78550   0   0   0
-      2      1   2  -0.270  45.10395  58.23499  35.86693   0   0   0
-      3      1   3  -0.510  43.81519  59.54928  37.43995   0   0   0
-      4      1   4   0.090  45.71714  57.34797  36.13434   0   0   0
-      5      1   4   0.090  45.72261  59.13657  35.67007   0   0   0
-      6      1   4   0.090  44.66624  58.09539  34.85538   0   0   0
-      7      1   5  -0.470  43.28193  57.47427  36.91953   0   0   0
-      8      1   6   0.070  42.07157  57.45486  37.62418   0   0   0
-      9      1   1   0.510  42.19985  57.57789  39.12163   0   0   0
-     10      1   3  -0.510  41.88641  58.62251  39.70398   0   0   0
-     11      1   7  -0.180  41.25052  56.15304  37.41811   0   0   0
-     12      1   8   0.000  40.88511  55.94638  35.97460   0   0   0
-     13      1   8  -0.115  41.48305  54.96372  35.11223   0   0   0
-     14      1   8  -0.115  39.74003  56.60996  35.46443   0   0   0
-     15      1   8  -0.115  41.02111  54.75715  33.80764   0   0   0
-     16      1   8  -0.115  39.26180  56.39194  34.12024   0   0   0
-     17      1   8   0.110  39.92330  55.46092  33.27135   0   0   0
-     18      1   9  -0.540  39.48164  55.22919  31.91865   0   0   0
-     19      1  10   0.310  43.60633  56.61693  36.52744   0   0   0
-     20      1   4   0.090  41.49619  58.31145  37.30543   0   0   0
-     21      1   4   0.090  41.88498  55.29476  37.72657   0   0   0
-     22      1   4   0.090  40.30899  56.19690  38.00627   0   0   0
-     23      1  11   0.115  42.31528  54.36176  35.44606   0   0   0
-     24      1  11   0.115  39.26330  57.31216  36.13230   0   0   0
-     25      1  11   0.115  41.62695  54.10606  33.19490   0   0   0
-     26      1  11   0.115  38.42147  56.98236  33.78612   0   0   0
-     27      1  10   0.430  38.78233  55.86217  31.74004   0   0   0
-     28      1   5  -0.470  42.79933  56.56370  39.79000   0   0   0
-     29      1   7  -0.020  42.96709  56.75379  41.28116   0   0   0
-     30      1   1   0.510  43.83019  55.68988  41.92255   0   0   0
-     31      1   3  -0.510  44.98521  55.93104  42.21713   0   0   0
-     32      1  10   0.310  43.13466  55.75696  39.30966   0   0   0
-     33      1   4   0.090  42.04692  56.86721  41.83507   0   0   0
-     34      1   4   0.090  43.52938  57.66324  41.43329   0   0   0
-     35      1   5  -0.470  43.26792  54.43342  42.07043   0   0   0
-     36      1   7  -0.020  43.92411  53.28930  42.63327   0   0   0
-     37      1   1   0.510  43.51012  53.02289  44.10510   0   0   0
-     38      1   3  -0.510  42.35086  53.07863  44.50806   0   0   0
-     39      1  10   0.310  42.28859  54.34993  41.90323   0   0   0
-     40      1   4   0.090  44.98464  53.47473  42.54797   0   0   0
-     41      1   4   0.090  43.49715  52.54787  41.97419   0   0   0
-     42      1   5  -0.470  44.51925  52.64535  44.88133   0   0   0
-     43      1   6   0.070  44.47588  52.35054  46.24397   0   0   0
-     44      1   1   0.510  45.40218  53.34579  46.94730   0   0   0
-     45      1   3  -0.510  45.23520  54.55893  46.92038   0   0   0
-     46      1   7  -0.180  44.77960  50.82831  46.50232   0   0   0
-     47      1   8   0.000  43.72184  49.84551  45.98093   0   0   0
-     48      1   8  -0.115  44.14810  49.00477  44.97195   0   0   0
-     49      1   8  -0.115  42.43499  49.66652  46.53541   0   0   0
-     50      1   8  -0.115  43.26154  48.00434  44.46769   0   0   0
-     51      1   8  -0.115  41.54732  48.79670  45.95416   0   0   0
-     52      1   8  -0.115  41.98220  47.90746  44.95574   0   0   0
-     53      1  10   0.310  45.39510  52.50937  44.42482   0   0   0
-     54      1   4   0.090  43.51312  52.58974  46.67092   0   0   0
-     55      1   4   0.090  44.89709  50.54313  47.56965   0   0   0
-     56      1   4   0.090  45.72096  50.49337  46.01654   0   0   0
-     57      1  11   0.115  45.13573  49.07933  44.54134   0   0   0
-     58      1  11   0.115  42.07869  50.34816  47.29358   0   0   0
-     59      1  11   0.115  43.47793  47.29281  43.68456   0   0   0
-     60      1  11   0.115  40.52625  48.76134  46.30425   0   0   0
-     61      1  11   0.115  41.35446  47.13287  44.54059   0   0   0
-     62      1   5  -0.470  46.41448  52.86278  47.68291   0   0   0
-     63      1   6   0.070  47.25136  53.68184  48.51163   0   0   0
-     64      1   1   0.510  48.33905  54.40097  47.73886   0   0   0
-     65      1   3  -0.510  49.27132  53.85220  47.16549   0   0   0
-     66      1   7  -0.180  47.88329  52.75681  49.60227   0   0   0
-     67      1   7  -0.140  48.82515  53.51102  50.61578   0   0   0
-     68      1  12  -0.090  48.12492  55.00373  51.43039   0   0   0
-     69      1   2  -0.220  47.70783  54.12980  53.04072   0   0   0
-     70      1  10   0.310  46.67199  51.90088  47.73231   0   0   0
-     71      1   4   0.090  46.64593  54.43552  48.99310   0   0   0
-     72      1   4   0.090  48.41361  51.90817  49.11968   0   0   0
-     73      1   4   0.090  47.08748  52.35196  50.26341   0   0   0
-     74      1   4   0.090  49.16067  52.81305  51.41238   0   0   0
-     75      1   4   0.090  49.73705  53.67062  50.00155   0   0   0
-     76      1   4   0.090  47.18593  54.84215  53.71488   0   0   0
-     77      1   4   0.090  48.69939  53.91624  53.49408   0   0   0
-     78      1   4   0.090  47.19749  53.18294  52.76264   0   0   0
-     79      1   5  -0.470  48.34472  55.71775  47.80498   0   0   0
-     80      1   2  -0.110  49.37792  56.51754  47.29492   0   0   0
-     81      1  10   0.310  47.51777  56.11617  48.19410   0   0   0
-     82      1   4   0.090  50.41495  56.13038  47.38980   0   0   0
-     83      1   4   0.090  49.23515  57.51193  47.76940   0   0   0
-     84      1   4   0.090  49.28612  56.52094  46.18773   0   0   0
-     85      2  13  -0.834  52.28049  45.72878  41.48140  -1   0   1
-     86      2  14   0.417  51.97210  46.07066  40.64218  -1   0   1
-     87      2  14   0.417  52.43689  44.79855  41.31868  -1   0   1
-     88      3  13  -0.834  43.84472  45.66062  47.17660  -2  -1  -1
-     89      3  14   0.417  43.42120  44.88337  46.81226  -2  -1  -1
-     90      3  14   0.417  44.31099  46.04907  46.43636  -2  -1  -1
-     91      4  13  -0.834  51.27805  50.25403  54.67397   0   0  -1
-     92      4  14   0.417  50.81295  50.23728  53.83753   0   0  -1
-     93      4  14   0.417  52.00273  49.63953  54.55795   0   0  -1
-     94      5  13  -0.834  44.71976  53.72011  56.43834  -1   0  -1
-     95      5  14   0.417  44.56050  53.84218  55.50241  -1   0  -1
-     96      5  14   0.417  44.91937  52.78829  56.52828  -1   0  -1
-     97      6  13  -0.834  37.07074  62.07204  53.35752  -1  -1  -1
-     98      6  14   0.417  64.17057  61.77089  52.49043  -2  -1  -1
-     99      6  14   0.417  37.90147  62.52273  53.20573  -1  -1  -1
-    100      7  13  -0.834  38.31817  66.10834  49.17406   0  -1   0
-    101      7  14   0.417  37.39300  65.93985  48.99534   0  -1   0
-    102      7  14   0.417  38.36506  66.20528  50.12520   0  -1   0
-    103      8  13  -0.834  60.90915  45.97690  35.53863  -1  -1   1
-    104      8  14   0.417  61.19898  46.87819  35.39745  -1  -1   1
-    105      8  14   0.417  59.98680  45.97855  35.28269  -1  -1   1
-    106      9  13  -0.834  54.33913  64.47210  51.00391  -1  -2   0
-    107      9  14   0.417  54.43191  63.71377  50.42724  -1  -2   0
-    108      9  14   0.417  55.16289  64.94980  50.90662  -1  -2   0
-    109     10  13  -0.834  44.58017  54.03749  53.84708   1   0  -1
-    110     10  14   0.417  43.87040  54.43768  53.34476   1   0  -1
-    111     10  14   0.417  45.02999  53.47261  53.21873   1   0  -1
-    112     11  13  -0.834  45.48693  52.12363  34.38241   0  -1   1
-    113     11  14   0.417  45.46898  52.67450  33.59981   0  -1   1
-    114     11  14   0.417  44.61476  52.22113  34.76457   0  -1   1
-    115     12  13  -0.834  60.15770  61.68799  54.74753   1   0  -2
-    116     12  14   0.417  59.23977  61.46439  54.59378   1   0  -2
-    117     12  14   0.417  60.43785  61.08922  55.43980   1   0  -2
-    118     13  13  -0.834  60.74732  66.72156  42.80906   1  -2   0
-    119     13  14   0.417  60.34713  66.21969  42.09898   1  -2   0
-    120     13  14   0.417  60.92444  66.07344  43.49082   1  -2   0
-    121     14  13  -0.834  60.82245  64.17281  50.54212   0   0   0
-    122     14  14   0.417  61.43571  64.88448  50.35863   0   0   0
-    123     14  14   0.417  60.87804  64.04633  51.48930   0   0   0
-    124     15  13  -0.834  36.92704  63.01353  56.05215   0  -1   0
-    125     15  14   0.417  37.10744  62.17054  56.46815   0  -1   0
-    126     15  14   0.417  64.06237  62.79109  55.15157  -1  -1   0
-    127     16  13  -0.834  48.35559  58.70568  56.14001   1   0   0
-    128     16  14   0.417  48.11655  59.48087  55.63191   1   0   0
-    129     16  14   0.417  47.93212  58.83502  56.98865   1   0   0
-    130     17  13  -0.834  58.14651  57.18542  51.08241   0  -1  -1
-    131     17  14   0.417  57.88523  56.72609  51.88052   0  -1  -1
-    132     17  14   0.417  57.35121  57.63116  50.79076   0  -1  -1
-    133     18  13  -0.834  58.09837  59.68005  36.16995  -1   0   0
-    134     18  14   0.417  58.25901  58.76822  36.41283  -1   0   0
-    135     18  14   0.417  58.56239  60.19049  36.83355  -1   0   0
-    136     19  13  -0.834  52.29019  60.51169  50.55611   0  -2   1
-    137     19  14   0.417  52.61972  60.01708  51.30645   0  -2   1
-    138     19  14   0.417  52.55621  59.99722  49.79401   0  -2   1
-    139     20  13  -0.834  41.36642  50.33705  42.98530   0  -1  -1
-    140     20  14   0.417  41.27846  50.09969  43.90844   0  -1  -1
-    141     20  14   0.417  40.99321  51.21659  42.92708   0  -1  -1
-    142     21  13  -0.834  53.76920  67.02645  32.18667  -1   0   1
-    143     21  14   0.417  53.59447  67.18509  31.25901  -1   0   1
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-   1043    321  14   0.417  49.70876  49.05477  45.38192   1   0  -2
-   1044    321  14   0.417  49.82566  50.15634  44.35005   1   0  -2
-   1045    322  13  -0.834  49.58249  46.02940  55.43310  -1   0  -2
-   1046    322  14   0.417  49.10378  46.80060  55.12924  -1   0  -2
-   1047    322  14   0.417  49.31802  45.92761  56.34739  -1   0  -2
-   1048    323  13  -0.834  51.72150  51.53491  51.55558   0  -1  -1
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-   1052    324  14   0.417  37.64467  57.53823  52.78607   0   1   0
-   1053    324  14   0.417  38.15999  56.27913  52.12200   0   1   0
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-   1055    325  14   0.417  59.68851  51.88535  53.92302  -1   1   0
-   1056    325  14   0.417  58.63621  50.87031  53.53025  -1   1   0
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-   1058    326  14   0.417  46.25179  64.38626  39.53508   1   1  -1
-   1059    326  14   0.417  44.85376  63.80686  39.49409   1   1  -1
-   1060    327  13  -0.834  58.00953  52.38584  37.67148  -1   1   1
-   1061    327  14   0.417  58.24242  51.47235  37.50553  -1   1   1
-   1062    327  14   0.417  57.26453  52.33853  38.27062  -1   1   1
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-   1064    328  14   0.417  51.45434  66.68250  42.45770   0   0  -1
-   1065    328  14   0.417  49.99531  66.87945  42.10506   0   0  -1
-   1066    329  13  -0.834  53.69444  52.39171  45.41982   1   0   0
-   1067    329  14   0.417  53.84961  51.45739  45.55855   1   0   0
-   1068    329  14   0.417  52.75879  52.45359  45.22750   1   0   0
-   1069    330  13  -0.834  38.34038  60.92162  30.12773   2   0   0
-   1070    330  14   0.417  39.08908  61.47644  29.90887   2   0   0
-   1071    330  14   0.417  38.64185  60.39196  30.86585   2   0   0
-   1072    331  13  -0.834  48.03336  64.84935  43.13262  -1   0  -2
-   1073    331  14   0.417  48.90813  65.00919  43.48682  -1   0  -2
-   1074    331  14   0.417  47.46214  65.43367  43.63114  -1   0  -2
-   1075    332  13  -0.834  39.68760  66.88962  36.60665   2   0   0
-   1076    332  14   0.417  38.74743  66.72116  36.66944   2   0   0
-   1077    332  14   0.417  40.05009  66.08888  36.22764   2   0   0
-   1078    333  13  -0.834  51.94118  65.49897  51.83197   0  -1  -2
-   1079    333  14   0.417  52.71282  65.06165  51.47204   0  -1  -2
-   1080    333  14   0.417  51.22446  64.88225  51.68297   0  -1  -2
-   1081    334  13  -0.834  43.33066  57.53264  55.09930  -1   0  -2
-   1082    334  14   0.417  43.05496  56.76932  54.59178  -1   0  -2
-   1083    334  14   0.417  44.28179  57.55937  54.99503  -1   0  -2
-   1084    335  13  -0.834  47.70128  45.69178  52.17773  -1   3  -1
-   1085    335  14   0.417  47.54566  44.86273  52.63016  -1   3  -1
-   1086    335  14   0.417  48.58530  45.94693  52.44163  -1   3  -1
-   1087    336  13  -0.834  58.71603  41.81571  40.73899  -1   0   0
-   1088    336  14   0.417  57.77048  41.84330  40.88539  -1   0   0
-   1089    336  14   0.417  58.81275  41.43332  39.86682  -1   0   0
-   1090    337  13  -0.834  57.56034  60.98533  43.60766   0  -1   0
-   1091    337  14   0.417  56.67639  60.61816  43.59917   0  -1   0
-   1092    337  14   0.417  57.42830  61.92611  43.72486   0  -1   0
-   1093    338  13  -0.834  44.68088  65.08579  34.27880  -1   0   2
-   1094    338  14   0.417  45.54678  65.09564  34.68668  -1   0   2
-   1095    338  14   0.417  44.45037  64.15818  34.22739  -1   0   2
-   1096    339  13  -0.834  54.98236  48.04093  42.26075   0   0   0
-   1097    339  14   0.417  55.16505  47.86552  43.18384   0   0   0
-   1098    339  14   0.417  55.70493  48.59999  41.97513   0   0   0
-   1099    340  13  -0.834  60.57099  56.88773  56.53671   0   0   1
-   1100    340  14   0.417  60.67151  56.21616  29.83998   0   0   2
-   1101    340  14   0.417  61.34465  56.78824  55.98192   0   0   1
-   1102    341  13  -0.834  48.05045  49.69974  47.93542  -1   0   0
-   1103    341  14   0.417  48.70922  49.23613  48.45249  -1   0   0
-   1104    341  14   0.417  48.26410  49.48583  47.02721  -1   0   0
-   1105    342  13  -0.834  40.63207  55.77589  49.21695   1   0  -1
-   1106    342  14   0.417  40.84917  56.26844  50.00847   1   0  -1
-   1107    342  14   0.417  41.40772  55.85904  48.66226   1   0  -1
-   1108    343  13  -0.834  61.66015  42.71355  39.91223   0   0   0
-   1109    343  14   0.417  61.87748  41.86774  40.30419   0   0   0
-   1110    343  14   0.417  61.98864  42.65380  39.01514   0   0   0
-   1111    344  13  -0.834  38.52157  65.12766  57.04010   0  -1  -1
-   1112    344  14   0.417  38.04157  64.32142  56.85084   0  -1  -1
-   1113    344  14   0.417  39.36310  65.01535  56.59799   0  -1  -1
-   1114    345  13  -0.834  54.26556  44.72348  38.61852  -1   0   0
-   1115    345  14   0.417  54.65781  45.53245  38.94708  -1   0   0
-   1116    345  14   0.417  54.97105  44.29396  38.13473  -1   0   0
-   1117    346  13  -0.834  55.38993  55.61246  43.96322  -1   0   1
-   1118    346  14   0.417  54.74535  54.99107  43.62461  -1   0   1
-   1119    346  14   0.417  55.11835  55.77119  44.86726  -1   0   1
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-   1121    347  14   0.417  55.77599  55.59187  50.45611  -1  -1   0
-   1122    347  14   0.417  56.93756  54.68448  50.80151  -1  -1   0
-   1123    348  13  -0.834  45.79495  66.88952  36.56670   1   1  -1
-   1124    348  14   0.417  45.28578  66.71904  35.77429   1   1  -1
-   1125    348  14   0.417  46.57709  67.34552  36.25591   1   1  -1
-   1126    349  13  -0.834  62.75278  45.54084  32.23733   0   0   0
-   1127    349  14   0.417  62.61586  44.79986  31.64705   0   0   0
-   1128    349  14   0.417  62.96974  45.14017  33.07913   0   0   0
-   1129    350  13  -0.834  57.50625  65.62986  39.74454   0   0   0
-   1130    350  14   0.417  57.73342  64.85584  40.25983   0   0   0
-   1131    350  14   0.417  57.07082  66.21286  40.36642   0   0   0
-   1132    351  13  -0.834  55.96293  62.10636  50.17062   0   1  -1
-   1133    351  14   0.417  56.24333  61.70901  50.99507   0   1  -1
-   1134    351  14   0.417  56.67888  62.69531  49.93234   0   1  -1
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-   1136    352  14   0.417  37.99062  41.49514  53.70339   0   0   0
-   1137    352  14   0.417  37.83337  41.45341  52.19826   0   0   0
-   1138    353  13  -0.834  40.59344  47.85232  38.52244   1   0   1
-   1139    353  14   0.417  41.31256  47.71502  37.90580   1   0   1
-   1140    353  14   0.417  40.21612  48.69426  38.26747   1   0   1
-   1141    354  13  -0.834  60.77214  62.31711  30.33695   0   2  -1
-   1142    354  14   0.417  59.83662  62.43212  30.17023   0   2  -1
-   1143    354  14   0.417  60.97856  61.45964  29.96496   0   2  -1
-   1144    355  13  -0.834  47.83829  64.26042  48.43592   0   1  -1
-   1145    355  14   0.417  47.12209  64.85952  48.22523   0   1  -1
-   1146    355  14   0.417  47.44823  63.38856  48.37295   0   1  -1
-   1147    356  13  -0.834  38.69679  45.31108  42.13672   1   1   0
-   1148    356  14   0.417  39.20464  45.52138  41.35308   1   1   0
-   1149    356  14   0.417  37.90440  44.89009  41.80335   1   1   0
-   1150    357  13  -0.834  38.90832  47.67164  52.69089   0   1   0
-   1151    357  14   0.417  39.51269  48.14149  53.26554   0   1   0
-   1152    357  14   0.417  38.42834  48.36117  52.23218   0   1   0
-   1153    358  13  -0.834  45.13879  48.98199  29.96256   0   2   1
-   1154    358  14   0.417  44.63649  48.48457  30.60794   0   2   1
-   1155    358  14   0.417  44.70163  48.80464  56.50106   0   2   0
-   1156    359  13  -0.834  54.78460  57.58368  54.24956   1   1  -1
-   1157    359  14   0.417  54.71436  57.34891  55.17486   1   1  -1
-   1158    359  14   0.417  55.60599  58.07122  54.18735   1   1  -1
-   1159    360  13  -0.834  40.77006  67.09387  46.34204   0   0   1
-   1160    360  14   0.417  40.91087  66.51539  47.09156   0   0   1
-   1161    360  14   0.417  41.47386  67.73986  46.40192   0   0   1
-   1162    361  13  -0.834  53.75960  49.21723  54.03526   1   0  -1
-   1163    361  14   0.417  54.17778  50.07537  53.96484   1   0  -1
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-   1165    362  13  -0.834  46.41755  62.84035  30.52059   0   0   1
-   1166    362  14   0.417  46.37357  61.90548  30.72136   0   0   1
-   1167    362  14   0.417  46.76359  62.87829  57.00030   0   0   0
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-   1169    363  14   0.417  51.18814  42.11416  31.77671   0  -1   0
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-   1172    364  14   0.417  51.62853  42.02025  46.51928   0  -1  -1
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-   1175    365  14   0.417  39.89820  47.61495  48.55824   3  -2   1
-   1176    365  14   0.417  40.87520  46.72352  49.29493   3  -2   1
-   1177    366  13  -0.834  56.56957  65.78976  45.32589   0  -2  -1
-   1178    366  14   0.417  56.86196  65.56407  46.20896   0  -2  -1
-   1179    366  14   0.417  57.34222  66.16870  44.90678   0  -2  -1
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-   1181    367  14   0.417  38.78516  47.21384  44.73589   2   0   0
-   1182    367  14   0.417  38.73588  47.18051  43.22315   2   0   0
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-   1184    368  14   0.417  44.73771  49.39892  40.51002  -1   0  -2
-   1185    368  14   0.417  45.90701  48.47357  40.77155  -1   0  -2
-   1186    369  13  -0.834  53.93830  54.76570  31.99728   0  -1   0
-   1187    369  14   0.417  53.94849  55.50033  32.61083   0  -1   0
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-   1202    374  14   0.417  62.42662  41.58544  44.54543  -1  -1   0
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-   1204    375  13  -0.834  57.73267  43.39213  33.64792   0  -1   0
-   1205    375  14   0.417  58.46456  43.28438  34.25535   0  -1   0
-   1206    375  14   0.417  58.09278  43.15396  32.79362   0  -1   0
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-   1214    378  14   0.417  57.05215  55.46811  53.76261   0  -2   1
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-   1217    379  14   0.417  61.05342  55.38616  45.83857   1   0  -1
-   1218    379  14   0.417  60.79443  54.20077  46.74392   1   0  -1
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-   1220    380  14   0.417  61.77710  48.43881  37.75572   0   0   2
-   1221    380  14   0.417  60.87611  47.30540  38.19788   0   0   2
-   1222    381  13  -0.834  43.21478  43.26953  44.97859   2   1  -1
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-   1224    381  14   0.417  43.42173  42.74895  45.75474   2   1  -1
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-   1226    382  14   0.417  38.68877  49.32064  47.42052   1  -1  -1
-   1227    382  14   0.417  38.42357  50.26661  48.57234   1  -1  -1
-   1228    383  13  -0.834  47.20253  45.34580  30.26781   0   0   1
-   1229    383  14   0.417  47.05738  44.40526  30.16508   0   0   1
-   1230    383  14   0.417  46.80592  45.73631  56.86044   0   0   0
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-   1232    384  14   0.417  45.13093  56.49768  33.05096   0  -1   0
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-   1234    385  13  -0.834  42.17091  64.36626  51.74369   1   0   0
-   1235    385  14   0.417  41.78583  65.24128  51.69570   1   0   0
-   1236    385  14   0.417  41.41926  63.77568  51.79343   1   0   0
-   1237    386  13  -0.834  43.82615  43.47821  52.97551   0   0   0
-   1238    386  14   0.417  43.64099  42.56407  52.76025   0   0   0
-   1239    386  14   0.417  44.58924  43.43914  53.55207   0   0   0
-   1240    387  13  -0.834  63.58286  63.91035  38.47173   0  -1  -1
-   1241    387  14   0.417  64.14591  63.71296  39.22023   0  -1  -1
-   1242    387  14   0.417  62.70901  64.01191  38.84896   0  -1  -1
-   1243    388  13  -0.834  57.85225  42.19019  46.82252   1   1  -2
-   1244    388  14   0.417  57.61712  42.29475  47.74450   1   1  -2
-   1245    388  14   0.417  57.29406  42.81537  46.36013   1   1  -2
-   1246    389  13  -0.834  57.90802  64.30101  52.26362   1   0   1
-   1247    389  14   0.417  58.43907  64.81717  52.87010   1   0   1
-   1248    389  14   0.417  58.54387  63.78888  51.76396   1   0   1
-   1249    390  13  -0.834  53.18379  66.68791  54.05156   1  -2   0
-   1250    390  14   0.417  52.23394  66.79510  54.00115   1  -2   0
-   1251    390  14   0.417  53.33447  65.77140  53.82015   1  -2   0
-   1252    391  13  -0.834  56.95394  68.26036  36.42711  -1   1   1
-   1253    391  14   0.417  56.91362  41.83232  36.58445  -1   2   1
-   1254    391  14   0.417  57.79173  67.98998  36.80292  -1   1   1
-   1255    392  13  -0.834  64.19252  44.20158  54.88143   0   0   0
-   1256    392  14   0.417  64.09322  45.07899  54.51194   0   0   0
-   1257    392  14   0.417  63.39239  43.74201  54.62684   0   0   0
-   1258    393  13  -0.834  63.10536  65.42626  48.53464   0   0   0
-   1259    393  14   0.417  62.79665  64.63036  48.10166   0   0   0
-   1260    393  14   0.417  62.77768  65.35429  49.43112   0   0   0
-   1261    394  13  -0.834  49.28836  66.20367  32.27628   1  -1   0
-   1262    394  14   0.417  49.46858  65.88738  33.16155   1  -1   0
-   1263    394  14   0.417  49.29197  65.41476  31.73420   1  -1   0
-   1264    395  13  -0.834  46.11216  66.09570  44.77896   0  -1   0
-   1265    395  14   0.417  45.90309  66.07762  45.71287   0  -1   0
-   1266    395  14   0.417  45.36137  65.67813  44.35683   0  -1   0
-   1267    396  13  -0.834  41.43943  50.30026  52.32584   1   0   0
-   1268    396  14   0.417  41.39866  49.93140  51.44351   1   0   0
-   1269    396  14   0.417  40.92759  49.69528  52.86275   1   0   0
-   1270    397  13  -0.834  54.69177  57.80859  32.50623   0  -1  -1
-   1271    397  14   0.417  53.99890  57.66594  31.86139   0  -1  -1
-   1272    397  14   0.417  54.37599  57.37325  33.29806   0  -1  -1
-   1273    398  13  -0.834  43.56781  46.79065  37.17838   0   1   0
-   1274    398  14   0.417  43.18325  46.24795  36.49004   0   1   0
-   1275    398  14   0.417  44.03819  46.17194  37.73711   0   1   0
-   1276    399  13  -0.834  55.33436  45.90772  50.69068  -1   0   0
-   1277    399  14   0.417  55.55455  46.77982  51.01809  -1   0   0
-   1278    399  14   0.417  55.09425  46.04877  49.77488  -1   0   0
-   1279    400  13  -0.834  56.15383  51.87018  43.92178  -1   0   1
-   1280    400  14   0.417  55.25073  52.12373  44.11256  -1   0   1
-   1281    400  14   0.417  56.65027  52.68628  43.98319  -1   0   1
-   1282    401  13  -0.834  62.38946  50.01240  45.94802   0   1  -2
-   1283    401  14   0.417  62.43815  50.07607  44.99418   0   1  -2
-   1284    401  14   0.417  61.47369  50.19932  46.15457   0   1  -2
-   1285    402  13  -0.834  53.60920  58.35575  46.37412   0   0   1
-   1286    402  14   0.417  53.25556  59.03071  45.79481   0   0   1
-   1287    402  14   0.417  53.24753  57.53627  46.03666   0   0   1
-   1288    403  13  -0.834  43.13375  42.07203  50.04429   1   0   0
-   1289    403  14   0.417  43.76099  42.76922  49.85267   1   0   0
-   1290    403  14   0.417  42.35437  42.53016  50.35879   1   0   0
-   1291    404  13  -0.834  47.41498  59.41146  52.77687  -1  -1   0
-   1292    404  14   0.417  47.81303  59.83868  53.53534  -1  -1   0
-   1293    404  14   0.417  48.01011  59.60512  52.05261  -1  -1   0
-   1294    405  13  -0.834  63.75607  47.28104  38.80571   0   2  -1
-   1295    405  14   0.417  63.78573  48.20840  38.57042   0   2  -1
-   1296    405  14   0.417  37.08655  47.17376  39.44769   1   2  -1
-   1297    406  13  -0.834  46.67594  56.20863  44.42866   1   1   0
-   1298    406  14   0.417  45.82140  56.15280  44.00100   1   1   0
-   1299    406  14   0.417  46.48292  56.12468  45.36243   1   1   0
-   1300    407  13  -0.834  62.54251  68.21194  54.20445   0  -1   1
-   1301    407  14   0.417  63.31640  41.15490  53.73696   0   0   1
-   1302    407  14   0.417  62.78865  67.34176  54.51819   0  -1   1
-   1303    408  13  -0.834  60.27010  54.96049  39.87633   0   0   0
-   1304    408  14   0.417  59.62959  55.67175  39.88547   0   0   0
-   1305    408  14   0.417  61.04761  55.33233  40.29281   0   0   0
-   1306    409  13  -0.834  40.02595  44.30132  44.29580   0  -2   0
-   1307    409  14   0.417  39.70595  44.75009  45.07839   0  -2   0
-   1308    409  14   0.417  39.56836  44.72725  43.57092   0  -2   0
-   1309    410  13  -0.834  54.20011  41.08252  35.61017   0   1   0
-   1310    410  14   0.417  55.10396  68.23613  35.83794   0   0   0
-   1311    410  14   0.417  54.27044  41.57221  34.79072   0   1   0
-   1312    411  13  -0.834  60.64478  45.93023  50.84376   1   1  -1
-   1313    411  14   0.417  60.80088  46.54647  51.55941   1   1  -1
-   1314    411  14   0.417  61.20574  46.24077  50.13303   1   1  -1
-   1315    412  13  -0.834  44.55137  44.47403  38.16771   1   0  -1
-   1316    412  14   0.417  45.28189  43.86333  38.26597   1   0  -1
-   1317    412  14   0.417  43.77025  43.93754  38.30281   1   0  -1
-   1318    413  13  -0.834  58.08933  62.76987  30.45191   1  -1   0
-   1319    413  14   0.417  57.64138  63.31997  29.80927   1  -1   0
-   1320    413  14   0.417  57.43674  62.11708  30.70545   1  -1   0
-   1321    414  13  -0.834  55.65273  56.71117  38.74877   1   0   1
-   1322    414  14   0.417  56.53260  56.59636  39.10779   1   0   1
-   1323    414  14   0.417  55.14964  55.98047  39.10825   1   0   1
-   1324    415  13  -0.834  55.50009  51.16952  38.77962   0   0   0
-   1325    415  14   0.417  54.95350  51.23711  37.99672   0   0   0
-   1326    415  14   0.417  55.53220  50.23190  38.96963   0   0   0
-   1327    416  13  -0.834  47.64702  52.79911  31.71446   0  -1   0
-   1328    416  14   0.417  48.52504  53.09556  31.47481   0  -1   0
-   1329    416  14   0.417  47.06032  53.44853  31.32681   0  -1   0
-   1330    417  13  -0.834  49.26727  42.35880  39.18566   1   1  -2
-   1331    417  14   0.417  50.02784  42.93912  39.15429   1   1  -2
-   1332    417  14   0.417  49.46495  41.74196  39.89040   1   1  -2
-   1333    418  13  -0.834  47.22542  64.65021  35.82232   1  -1   0
-   1334    418  14   0.417  46.76114  65.20346  36.45050   1  -1   0
-   1335    418  14   0.417  47.98585  65.16966  35.56120   1  -1   0
-   1336    419  13  -0.834  58.53686  56.85468  40.78587   1   1   0
-   1337    419  14   0.417  58.45283  56.63469  41.71365   1   1   0
-   1338    419  14   0.417  58.36285  57.79507  40.74550   1   1   0
-   1339    420  13  -0.834  50.09436  46.17981  48.16619  -1  -1  -2
-   1340    420  14   0.417  50.67249  45.42897  48.30138  -1  -1  -2
-   1341    420  14   0.417  50.49629  46.88624  48.67183  -1  -1  -2
-   1342    421  13  -0.834  42.30297  57.95379  33.48633   0  -1   1
-   1343    421  14   0.417  41.56921  57.39445  33.23136   0  -1   1
-   1344    421  14   0.417  43.00718  57.34235  33.70193   0  -1   1
-   1345    422  13  -0.834  45.76518  43.79811  54.82490   0  -1   0
-   1346    422  14   0.417  46.45133  43.55343  54.20397   0  -1   0
-   1347    422  14   0.417  45.87205  43.18693  55.55379   0  -1   0
-   1348    423  13  -0.834  59.33326  61.34125  37.96927  -1  -1   1
-   1349    423  14   0.417  59.29007  62.29004  38.08827  -1  -1   1
-   1350    423  14   0.417  59.90006  61.03609  38.67769  -1  -1   1
-   1351    424  13  -0.834  40.95662  63.48104  42.72192   1  -1   0
-   1352    424  14   0.417  40.33618  63.69074  42.02383   1  -1   0
-   1353    424  14   0.417  41.73946  63.17568  42.26346   1  -1   0
-   1354    425  13  -0.834  38.13662  59.25720  46.08402   1  -1  -1
-   1355    425  14   0.417  38.31499  59.03616  46.99811   1  -1  -1
-   1356    425  14   0.417  38.55502  58.55783  45.58196   1  -1  -1
-   1357    426  13  -0.834  48.88681  66.85051  54.82298   1  -2   0
-   1358    426  14   0.417  49.16879  67.45078  54.13275   1  -2   0
-   1359    426  14   0.417  49.42353  66.06836  54.69484   1  -2   0
-   1360    427  13  -0.834  45.88049  57.05477  48.46508   0   0  -1
-   1361    427  14   0.417  45.73709  57.90911  48.05793   0   0  -1
-   1362    427  14   0.417  45.83791  57.22701  49.40569   0   0  -1
-   1363    428  13  -0.834  39.37333  50.31613  37.93447   0   1   0
-   1364    428  14   0.417  39.11456  50.97624  37.29140   0   1   0
-   1365    428  14   0.417  38.97424  50.60960  38.75352   0   1   0
-   1366    429  13  -0.834  37.89753  62.82745  47.39297   0  -1   0
-   1367    429  14   0.417  38.39122  62.78202  46.57414   0  -1   0
-   1368    429  14   0.417  37.01605  63.08963  47.12747   0  -1   0
-   1369    430  13  -0.834  43.16514  41.31420  47.01379   0   1   0
-   1370    430  14   0.417  42.71409  41.22965  47.85382   0   1   0
-   1371    430  14   0.417  44.05112  68.36565  47.18386   0   0   0
-   1372    431  13  -0.834  47.03179  42.44477  42.46475   1   0   0
-   1373    431  14   0.417  46.12350  42.65285  42.24573   1   0   0
-   1374    431  14   0.417  47.53228  43.19970  42.15516   1   0   0
-   1375    432  13  -0.834  55.35894  54.15040  46.85340   0  -1   0
-   1376    432  14   0.417  54.76544  53.43667  46.61975   0  -1   0
-   1377    432  14   0.417  56.17133  53.71318  47.10853   0  -1   0
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-   1379    433  14   0.417  46.53490  56.00706  38.63987  -1  -2   1
-   1380    433  14   0.417  47.07459  54.61953  38.91449  -1  -2   1
-   1381    434  13  -0.834  57.16336  58.62297  32.33349  -1   0   2
-   1382    434  14   0.417  57.63330  57.80350  32.48798  -1   0   2
-   1383    434  14   0.417  56.24209  58.36680  32.29014  -1   0   2
-   1384    435  13  -0.834  37.23245  47.62479  56.34765   0   1  -1
-   1385    435  14   0.417  37.24274  47.21497  55.48268   0   1  -1
-   1386    435  14   0.417  37.36000  46.89905  56.95860   0   1  -1
-   1387    436  13  -0.834  48.77030  41.06015  29.86683   2   1   0
-   1388    436  14   0.417  48.81141  67.97117  56.39997   2   0  -1
-   1389    436  14   0.417  49.05230  67.78232  30.51123   2   0   0
-   1390    437  13  -0.834  49.10149  56.15638  36.66346   0   0   1
-   1391    437  14   0.417  48.50786  55.61659  36.14146   0   0   1
-   1392    437  14   0.417  48.61812  56.33305  37.47053   0   0   1
-   1393    438  13  -0.834  58.15731  59.39698  29.96092   0  -1   1
-   1394    438  14   0.417  58.20240  59.10993  30.87296   0  -1   1
-   1395    438  14   0.417  57.30076  59.81721  29.88367   0  -1   1
-   1396    439  13  -0.834  59.37068  41.03089  37.87324   1   0   0
-   1397    439  14   0.417  59.56889  41.95335  37.71194   1   0   0
-   1398    439  14   0.417  60.22643  67.97433  37.90167   1  -1   0
-   1399    440  13  -0.834  38.32241  55.03397  50.58952   1   0   0
-   1400    440  14   0.417  38.22793  54.19584  50.13692   1   0   0
-   1401    440  14   0.417  39.21785  55.31153  50.39614   1   0   0
-   1402    441  13  -0.834  36.94673  59.01778  33.00159   1  -1   2
-   1403    441  14   0.417  36.95260  59.97305  32.94091   1  -1   2
-   1404    441  14   0.417  63.71798  58.82680  33.72245   0  -1   2
-   1405    442  13  -0.834  62.50746  54.84239  54.03343   0  -1   0
-   1406    442  14   0.417  61.69710  54.35984  54.19681   0  -1   0
-   1407    442  14   0.417  63.09119  54.20097  53.62833   0  -1   0
-   1408    443  13  -0.834  40.59690  62.80012  38.69405   1  -1   1
-   1409    443  14   0.417  41.53881  62.90970  38.82458   1  -1   1
-   1410    443  14   0.417  40.36980  62.03187  39.21794   1  -1   1
-   1411    444  13  -0.834  37.67477  67.71471  42.59127   0  -1  -1
-   1412    444  14   0.417  38.12213  68.13627  41.85751   0  -1  -1
-   1413    444  14   0.417  38.28279  67.03643  42.88534   0  -1  -1
-   1414    445  13  -0.834  42.73681  50.65782  33.30839   1   1   0
-   1415    445  14   0.417  42.84587  51.15085  34.12157   1   1   0
-   1416    445  14   0.417  42.32631  51.27747  32.70527   1   1   0
-   1417    446  13  -0.834  37.13349  57.05842  55.81927   0   0   0
-   1418    446  14   0.417  37.95375  57.53453  55.68979   0   0   0
-   1419    446  14   0.417  36.99014  56.59807  54.99236   0   0   0
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-   1421    447  14   0.417  60.44389  63.87414  37.13579  -1   0   0
-   1422    447  14   0.417  61.70642  63.04107  37.07331  -1   0   0
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-   1424    448  14   0.417  56.81351  45.55997  39.52760   0   0   0
-   1425    448  14   0.417  57.99543  45.68504  38.58988   0   0   0
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-   1427    449  14   0.417  45.96611  49.34591  48.74502   0   0  -1
-   1428    449  14   0.417  46.09930  49.60861  50.22999   0   0  -1
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-   1430    450  14   0.417  38.49339  64.80040  43.23011   1   0   0
-   1431    450  14   0.417  38.14071  64.50928  41.78694   1   0   0
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-   1434    451  14   0.417  44.96217  58.09258  39.14803   1   0   0
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-   1436    452  14   0.417  56.18373  60.11455  48.05365   0  -1   1
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-   1441    454  13  -0.834  50.70912  51.42252  40.30021   0   0  -1
-   1442    454  14   0.417  50.97387  50.70177  39.72866   0   0  -1
-   1443    454  14   0.417  50.17774  51.98938  39.74116   0   0  -1
-   1444    455  13  -0.834  39.22290  45.94023  39.69239   2   1  -1
-   1445    455  14   0.417  39.63836  46.66722  39.22859   2   1  -1
-   1446    455  14   0.417  38.97218  45.32685  39.00164   2   1  -1
-   1447    456  13  -0.834  43.73041  61.86387  55.46954   2   0   0
-   1448    456  14   0.417  43.61274  62.32163  56.30192   2   0   0
-   1449    456  14   0.417  43.90401  62.55964  54.83549   2   0   0
-   1450    457  13  -0.834  61.51877  56.42039  33.84869   0   0   1
-   1451    457  14   0.417  62.17805  55.74211  33.70200   0   0   1
-   1452    457  14   0.417  62.00943  57.15723  34.21276   0   0   1
-   1453    458  13  -0.834  51.72050  63.63199  42.34406   1   0   1
-   1454    458  14   0.417  51.24482  64.43296  42.56407   1   0   1
-   1455    458  14   0.417  52.62118  63.92057  42.19669   1   0   1
-   1456    459  13  -0.834  54.73666  56.51839  51.73687   0   0  -1
-   1457    459  14   0.417  54.77503  56.56844  52.69200   0   0  -1
-   1458    459  14   0.417  54.91702  57.41111  51.44234   0   0  -1
-   1459    460  13  -0.834  50.97984  54.35591  33.27919   0   1   0
-   1460    460  14   0.417  50.47200  55.12727  33.02747   0   1   0
-   1461    460  14   0.417  50.36917  53.82187  33.78725   0   1   0
-   1462    461  13  -0.834  44.82656  54.45280  36.09973   1   0   2
-   1463    461  14   0.417  45.75766  54.23599  36.14740   1   0   2
-   1464    461  14   0.417  44.76968  55.11700  35.41283   1   0   2
-   1465    462  13  -0.834  58.05791  56.64716  55.29041   1   1   0
-   1466    462  14   0.417  58.98499  56.81997  55.45441   1   1   0
-   1467    462  14   0.417  57.82639  55.96338  55.91897   1   1   0
-   1468    463  13  -0.834  55.95112  61.02029  30.79757   1   0   1
-   1469    463  14   0.417  55.28483  61.63344  30.48711   1   0   1
-   1470    463  14   0.417  55.45357  60.27206  31.12748   1   0   1
-   1471    464  13  -0.834  54.80996  46.88659  45.41700  -1   0   0
-   1472    464  14   0.417  55.42348  46.16300  45.28950  -1   0   0
-   1473    464  14   0.417  54.08129  46.68997  44.82826  -1   0   0
-   1474    465  13  -0.834  60.19361  64.43268  31.92053   0  -1   2
-   1475    465  14   0.417  60.05792  63.85315  32.67017   0  -1   2
-   1476    465  14   0.417  60.47170  63.84993  31.21392   0  -1   2
-   1477    466  13  -0.834  45.55496  65.56032  30.88251   0  -1   1
-   1478    466  14   0.417  45.97644  64.70102  30.89691   0  -1   1
-   1479    466  14   0.417  45.82502  65.97384  31.70248   0  -1   1
-   1480    467  13  -0.834  52.92714  44.06759  29.88429   0   1   0
-   1481    467  14   0.417  52.39641  43.38446  30.29405   0   1   0
-   1482    467  14   0.417  53.79372  43.96686  30.27818   0   1   0
-   1483    468  13  -0.834  40.71534  55.31247  44.93070   1   0   0
-   1484    468  14   0.417  39.81994  55.07165  45.16841   1   0   0
-   1485    468  14   0.417  41.16802  54.47609  44.82218   1   0   0
-   1486    469  13  -0.834  64.04777  59.80626  42.91634   0  -1  -1
-   1487    469  14   0.417  37.09051  60.51146  43.41377   1  -1  -1
-   1488    469  14   0.417  37.01609  59.00291  43.31068   1  -1  -1
-   1489    470  13  -0.834  57.05030  49.72625  41.88829  -1   1   1
-   1490    470  14   0.417  56.75150  50.53290  42.30818  -1   1   1
-   1491    470  14   0.417  57.52176  50.02159  41.10935  -1   1   1
-   1492    471  13  -0.834  62.59447  67.67898  41.14714  -2  -2   1
-   1493    471  14   0.417  63.45155  67.57764  41.56112  -2  -2   1
-   1494    471  14   0.417  61.96974  67.40478  41.81854  -2  -2   1
-   1495    472  13  -0.834  62.98029  58.34420  35.34278   0   0   1
-   1496    472  14   0.417  62.45371  58.26151  36.13783   0   0   1
-   1497    472  14   0.417  63.83636  58.64077  35.65169   0   0   1
-   1498    473  13  -0.834  63.44584  56.74146  44.14484   0   1  -2
-   1499    473  14   0.417  64.13590  56.53036  44.77371   0   1  -2
-   1500    473  14   0.417  62.70665  57.02149  44.68470   0   1  -2
-   1501    474  13  -0.834  44.05905  56.56929  51.60681   1   0  -1
-   1502    474  14   0.417  43.57850  56.15764  52.32504   1   0  -1
-   1503    474  14   0.417  43.90344  55.99747  50.85512   1   0  -1
-   1504    475  13  -0.834  37.49588  59.31379  39.05252   0   0   0
-   1505    475  14   0.417  37.07904  58.45297  39.09112   0   0   0
-   1506    475  14   0.417  37.58867  59.49374  38.11696   0   0   0
-   1507    476  13  -0.834  54.75747  41.52122  56.48609  -1   1   0
-   1508    476  14   0.417  54.79987  42.39714  56.86981  -1   1   0
-   1509    476  14   0.417  54.80582  41.67034  55.54179  -1   1   0
-   1510    477  13  -0.834  42.91665  58.39379  47.91495   1   0   0
-   1511    477  14   0.417  43.70923  58.91951  47.80683   1   0   0
-   1512    477  14   0.417  42.28811  58.98861  48.32409   1   0   0
-   1513    478  13  -0.834  60.63731  64.78822  56.03697  -2   1  -1
-   1514    478  14   0.417  60.86485  63.91302  56.35082  -2   1  -1
-   1515    478  14   0.417  60.50973  65.30321  56.83369  -2   1  -1
-   1516    479  13  -0.834  52.85180  54.69512  43.09842   0   0   1
-   1517    479  14   0.417  52.31485  55.13373  42.43846   0   0   1
-   1518    479  14   0.417  53.08000  53.85428  42.70200   0   0   1
-   1519    480  13  -0.834  51.49497  54.97356  38.95012  -2   1  -1
-   1520    480  14   0.417  50.77717  54.34090  38.97811  -2   1  -1
-   1521    480  14   0.417  51.51597  55.35169  39.82923  -2   1  -1
-   1522    481  13  -0.834  40.46924  62.02458  56.36341   1   0  -1
-   1523    481  14   0.417  40.45814  61.65439  55.48076   1   0  -1
-   1524    481  14   0.417  40.81799  62.90856  56.24853   1   0  -1
-   1525    482  13  -0.834  52.26692  56.29032  45.24820   0   2   1
-   1526    482  14   0.417  51.65227  56.79794  44.71834   0   2   1
-   1527    482  14   0.417  52.43092  55.49973  44.73408   0   2   1
-   1528    483  13  -0.834  53.46372  44.63556  52.39623  -1   1   1
-   1529    483  14   0.417  53.51664  45.03502  53.26448  -1   1   1
-   1530    483  14   0.417  54.08491  45.13343  51.86474  -1   1   1
-   1531    484  13  -0.834  42.90202  49.87822  40.32919   0   2   1
-   1532    484  14   0.417  42.40392  49.63281  41.10889   0   2   1
-   1533    484  14   0.417  42.31302  50.45172  39.83885   0   2   1
-   1534    485  13  -0.834  43.07357  64.57931  39.44006   2   1   1
-   1535    485  14   0.417  42.79300  64.80186  38.55237   2   1   1
-   1536    485  14   0.417  43.26869  65.42268  39.84860   2   1   1
-   1537    486  13  -0.834  38.86691  42.35197  55.12826   1   1  -1
-   1538    486  14   0.417  38.06621  42.87541  55.16185   1   1  -1
-   1539    486  14   0.417  39.52681  42.89488  55.55954   1   1  -1
-   1540    487  13  -0.834  59.15412  47.19863  55.46904   0  -1   0
-   1541    487  14   0.417  59.83963  46.99833  56.10636   0  -1   0
-   1542    487  14   0.417  58.74433  46.35364  55.28381   0  -1   0
-   1543    488  13  -0.834  52.12071  45.94110  44.23903   1   1   0
-   1544    488  14   0.417  51.89927  45.05144  44.51416   1   1   0
-   1545    488  14   0.417  52.26697  45.87115  43.29566   1   1   0
-   1546    489  13  -0.834  41.73140  52.23741  31.27732   0   0   1
-   1547    489  14   0.417  40.84403  52.55314  31.44796   0   0   1
-   1548    489  14   0.417  41.81503  52.26011  30.32405   0   0   1
-   1549    490  13  -0.834  38.46034  66.01701  52.27886   1   0  -1
-   1550    490  14   0.417  39.39276  66.02392  52.49517   1   0  -1
-   1551    490  14   0.417  38.11246  66.80769  52.69121   1   0  -1
-   1552    491  13  -0.834  42.13838  67.12262  54.88509   0   0  -3
-   1553    491  14   0.417  42.22460  67.38235  53.96784   0   0  -3
-   1554    491  14   0.417  42.96673  67.38388  55.28736   0   0  -3
-   1555    492  13  -0.834  37.89607  66.86351  46.16867  -1  -1  -1
-   1556    492  14   0.417  38.03129  66.98073  47.10899  -1  -1  -1
-   1557    492  14   0.417  38.75367  66.60168  45.83369  -1  -1  -1
-   1558    493  13  -0.834  40.37538  58.21424  30.88318   0  -1   0
-   1559    493  14   0.417  41.23010  58.63566  30.79307   0  -1   0
-   1560    493  14   0.417  40.45502  57.40101  30.38463   0  -1   0
-   1561    494  13  -0.834  54.56531  48.85249  32.17940   1  -2   2
-   1562    494  14   0.417  54.90082  48.98086  31.29216   1  -2   2
-   1563    494  14   0.417  54.03604  49.63141  32.35086   1  -2   2
-   1564    495  13  -0.834  63.56488  49.70113  37.88594   0  -1   1
-   1565    495  14   0.417  63.93261  49.40780  37.05228   0  -1   1
-   1566    495  14   0.417  63.98151  50.54765  38.04739   0  -1   1
-   1567    496  13  -0.834  39.26126  54.76920  54.71493   2  -1   2
-   1568    496  14   0.417  38.75402  55.21237  54.03483   2  -1   2
-   1569    496  14   0.417  38.67139  54.73109  55.46781   2  -1   2
-   1570    497  13  -0.834  42.78607  47.20625  49.30057   2  -1   0
-   1571    497  14   0.417  42.93670  46.34815  48.90404   2  -1   0
-   1572    497  14   0.417  43.53800  47.33917  49.87780   2  -1   0
-   1573    498  13  -0.834  59.99490  55.30114  50.55687   0   1  -1
-   1574    498  14   0.417  60.84158  55.66821  50.81111   0   1  -1
-   1575    498  14   0.417  59.38335  56.03363  50.63237   0   1  -1
-   1576    499  13  -0.834  57.95276  49.30660  54.37087   1  -1  -1
-   1577    499  14   0.417  57.34184  49.29544  55.10769   1  -1  -1
-   1578    499  14   0.417  58.55272  48.58151  54.54557   1  -1  -1
-   1579    500  13  -0.834  43.43041  64.04345  57.10111   1  -1  -1
-   1580    500  14   0.417  43.03742  64.07155  30.60210   1  -1   0
-   1581    500  14   0.417  44.26016  64.51104  29.82515   1  -1   0
-   1582    501  13  -0.834  40.71066  57.82778  50.85579   1  -1  -1
-   1583    501  14   0.417  41.04411  57.83612  51.75299   1  -1  -1
-   1584    501  14   0.417  40.96886  58.67633  50.49590   1  -1  -1
-   1585    502  13  -0.834  61.21331  60.53661  39.63578   1  -1   0
-   1586    502  14   0.417  61.87151  61.23113  39.61011   1  -1   0
-   1587    502  14   0.417  61.32085  60.13583  40.49837   1  -1   0
-   1588    503  13  -0.834  43.54081  65.33296  49.47114   1  -1  -1
-   1589    503  14   0.417  42.67637  65.41138  49.06762   1  -1  -1
-   1590    503  14   0.417  43.36562  64.99829  50.35065   1  -1  -1
-   1591    504  13  -0.834  50.27329  53.06087  30.87109  -1   0   1
-   1592    504  14   0.417  50.38769  53.42204  29.99204  -1   0   1
-   1593    504  14   0.417  50.86354  53.57620  31.42092  -1   0   1
-   1594    505  13  -0.834  40.29157  66.01889  32.67757   0  -1   0
-   1595    505  14   0.417  40.18198  66.27998  31.76320   0  -1   0
-   1596    505  14   0.417  39.39873  65.90460  33.00317   0  -1   0
-   1597    506  13  -0.834  48.15372  67.97019  44.25255   1  -1   1
-   1598    506  14   0.417  47.34263  67.52534  44.49854   1  -1   1
-   1599    506  14   0.417  47.87159  41.31478  43.68328   1   0   1
-   1600    507  13  -0.834  53.38019  63.98437  38.13827   0   0  -1
-   1601    507  14   0.417  54.19463  63.69976  37.72362   0   0  -1
-   1602    507  14   0.417  53.59582  64.82739  38.53711   0   0  -1
-   1603    508  13  -0.834  40.87597  58.12305  53.50808   0   0   0
-   1604    508  14   0.417  40.17916  58.26636  54.14852   0   0   0
-   1605    508  14   0.417  41.66044  58.48234  53.92256   0   0   0
-   1606    509  13  -0.834  38.19887  52.28056  36.30714   2   0  -1
-   1607    509  14   0.417  38.20463  53.19038  36.60452   2   0  -1
-   1608    509  14   0.417  38.09924  52.33929  35.35695   2   0  -1
-   1609    510  13  -0.834  49.63883  57.32410  43.72359   0  -1   0
-   1610    510  14   0.417  49.72446  58.17232  43.28833   0  -1   0
-   1611    510  14   0.417  48.76183  57.33851  44.10688   0  -1   0
-   1612    511  13  -0.834  42.58791  59.61362  29.86455   1   0   0
-   1613    511  14   0.417  43.07246  58.91969  56.78877   1   0  -1
-   1614    511  14   0.417  42.69535  60.38141  56.67447   1   0  -1
-   1615    512  13  -0.834  50.76111  60.95449  46.98165  -1   0  -1
-   1616    512  14   0.417  50.90477  61.15450  47.90663  -1   0  -1
-   1617    512  14   0.417  50.20825  61.66875  46.66473  -1   0  -1
-   1618    513  13  -0.834  43.18406  55.61939  48.08539   1   0   0
-   1619    513  14   0.417  43.11229  56.55752  47.90932   1   0   0
-   1620    513  14   0.417  44.01330  55.36231  47.68228   1   0   0
-   1621    514  13  -0.834  54.67377  64.76817  41.62522   1   0   1
-   1622    514  14   0.417  54.39407  65.19031  40.81294   1   0   1
-   1623    514  14   0.417  55.29742  65.38243  42.01250   1   0   1
-   1624    515  13  -0.834  53.87383  68.12810  51.72031   0  -1   0
-   1625    515  14   0.417  53.06918  41.24938  51.55887   0   0   0
-   1626    515  14   0.417  53.74278  67.72971  52.58074   0  -1   0
-   1627    516  13  -0.834  38.24785  41.26767  33.50598   2   0   0
-   1628    516  14   0.417  38.16490  67.75301  33.15337   2  -1   0
-   1629    516  14   0.417  37.95757  41.83753  32.79377   2   0   0
-   1630    517  13  -0.834  47.35008  61.96125  42.94580   2  -2   0
-   1631    517  14   0.417  47.46077  62.90828  43.03015   2  -2   0
-   1632    517  14   0.417  47.09087  61.83022  42.03373   2  -2   0
-   1633    518  13  -0.834  40.55210  54.00820  41.89137   1  -1   1
-   1634    518  14   0.417  39.80099  54.24986  41.34946   1  -1   1
-   1635    518  14   0.417  40.19429  53.40377  42.54166   1  -1   1
-   1636    519  13  -0.834  57.17705  64.40362  55.44286   1  -1  -1
-   1637    519  14   0.417  56.34510  64.78670  55.72097   1  -1  -1
-   1638    519  14   0.417  57.64987  65.12814  55.03330   1  -1  -1
-   1639    520  13  -0.834  41.86955  59.84132  42.65268   0  -1   1
-   1640    520  14   0.417  41.72011  59.11980  43.26367   0  -1   1
-   1641    520  14   0.417  42.24995  60.53605  43.19017   0  -1   1
-   1642    521  13  -0.834  61.62566  57.26645  46.18447   0  -1  -1
-   1643    521  14   0.417  60.68119  57.41642  46.22577   0  -1  -1
-   1644    521  14   0.417  61.98987  57.84356  46.85569   0  -1  -1
-   1645    522  13  -0.834  46.82701  65.68647  41.03579   0   0   0
-   1646    522  14   0.417  46.01385  65.85266  41.51264   0   0   0
-   1647    522  14   0.417  47.44009  65.38297  41.70531   0   0   0
-   1648    523  13  -0.834  54.12960  45.94549  32.81485   0   0   1
-   1649    523  14   0.417  53.25962  45.65636  32.53955   0   0   1
-   1650    523  14   0.417  54.18942  46.85072  32.50950   0   0   1
-   1651    524  13  -0.834  43.71268  59.97805  32.34985   1   1   0
-   1652    524  14   0.417  43.46300  59.27568  32.95033   1   1   0
-   1653    524  14   0.417  42.94131  60.10757  31.79808   1   1   0
-   1654    525  13  -0.834  50.10604  48.47250  49.62054   1   0  -2
-   1655    525  14   0.417  50.96037  48.77303  49.31064   1   0  -2
-   1656    525  14   0.417  50.19320  48.44287  50.57331   1   0  -2
-   1657    526  13  -0.834  54.68660  60.38920  43.62499   0   0   0
-   1658    526  14   0.417  54.62862  59.85089  42.83561   0   0   0
-   1659    526  14   0.417  53.78667  60.44045  43.94712   0   0   0
-   1660    527  13  -0.834  56.35115  44.75736  40.87552   0  -1  -1
-   1661    527  14   0.417  56.99705  44.99197  41.54186   0  -1  -1
-   1662    527  14   0.417  55.55387  44.56808  41.37024   0  -1  -1
-   1663    528  13  -0.834  48.77009  62.36934  40.44473   0  -1   0
-   1664    528  14   0.417  49.30266  62.60520  41.20432   0  -1   0
-   1665    528  14   0.417  49.04689  62.97756  39.75939   0  -1   0
-   1666    529  13  -0.834  45.88757  58.55209  41.94547   0   1   0
-   1667    529  14   0.417  46.76719  58.27665  42.20365   0   1   0
-   1668    529  14   0.417  45.35604  57.75963  42.02128   0   1   0
-   1669    530  13  -0.834  39.44116  52.22097  43.65725   1   0   2
-   1670    530  14   0.417  39.30570  52.06689  44.59221   1   0   2
-   1671    530  14   0.417  38.61744  52.60378  43.35530   1   0   2
-   1672    531  13  -0.834  43.95976  66.73852  41.23250   1   0   1
-   1673    531  14   0.417  44.64454  67.13772  40.69588   1   0   1
-   1674    531  14   0.417  43.40678  67.47232  41.50081   1   0   1
-   1675    532  13  -0.834  62.99634  65.50241  54.70446   0  -1  -1
-   1676    532  14   0.417  63.58398  64.98613  55.25617   0  -1  -1
-   1677    532  14   0.417  62.12519  65.14960  54.88585   0  -1  -1
-   1678    533  13  -0.834  62.92898  53.27582  44.77167   0   0   0
-   1679    533  14   0.417  62.08998  53.60880  45.09018   0   0   0
-   1680    533  14   0.417  62.85751  52.32504  44.85618   0   0   0
-   1681    534  13  -0.834  63.31201  43.08081  48.29805  -1   0  -1
-   1682    534  14   0.417  63.01276  42.23705  47.95930  -1   0  -1
-   1683    534  14   0.417  63.67142  43.53221  47.53431  -1   0  -1
-   1684    535  13  -0.834  47.11867  63.34781  55.06249   0   0  -1
-   1685    535  14   0.417  47.19267  64.30022  55.00160   0   0  -1
-   1686    535  14   0.417  46.22495  63.15783  54.77716   0   0  -1
-   1687    536  13  -0.834  60.37216  67.91341  52.27568  -1   0   0
-   1688    536  14   0.417  61.05051  68.14950  52.90839  -1   0   0
-   1689    536  14   0.417  60.81546  67.93922  51.42771  -1   0   0
-   1690    537  13  -0.834  60.04315  43.26291  35.25445  -1   1   1
-   1691    537  14   0.417  60.42501  44.05815  35.62593  -1   1   1
-   1692    537  14   0.417  60.79709  42.72574  35.01102  -1   1   1
-   1693    538  13  -0.834  53.03851  55.52589  47.75769   0   0  -1
-   1694    538  14   0.417  53.93635  55.46537  47.43136   0   0  -1
-   1695    538  14   0.417  52.51527  55.73342  46.98347   0   0  -1
-   1696    539  13  -0.834  37.91895  50.43697  56.37325   0   0   0
-   1697    539  14   0.417  37.51622  49.56884  56.35299   0   0   0
-   1698    539  14   0.417  38.37591  50.50915  55.53527   0   0   0
-   1699    540  13  -0.834  50.50006  63.56852  38.27177   1   1   0
-   1700    540  14   0.417  50.22462  63.18436  37.43944   1   1   0
-   1701    540  14   0.417  51.44083  63.71275  38.16986   1   1   0
-   1702    541  13  -0.834  49.44600  43.95446  42.01861   0   0   1
-   1703    541  14   0.417  49.59639  44.80378  41.60354   0   0   1
-   1704    541  14   0.417  49.73882  44.07372  42.92211   0   0   1
-   1705    542  13  -0.834  50.98365  47.23031  39.51901   1   0   1
-   1706    542  14   0.417  51.18743  48.09631  39.16579   1   0   1
-   1707    542  14   0.417  50.03928  47.13635  39.39410   1   0   1
-   1708    543  13  -0.834  45.54625  60.20130  44.30493   0   0   2
-   1709    543  14   0.417  46.27140  60.62480  43.84553   0   0   2
-   1710    543  14   0.417  45.09838  59.69256  43.62904   0   0   2
-   1711    544  13  -0.834  60.48207  53.69772  48.42686   0   0   1
-   1712    544  14   0.417  60.03677  54.31581  49.00644   0   0   1
-   1713    544  14   0.417  59.89364  52.94407  48.38216   0   0   1
-   1714    545  13  -0.834  63.04952  45.83903  48.97963  -1   1   1
-   1715    545  14   0.417  63.88202  45.63831  49.40729  -1   1   1
-   1716    545  14   0.417  62.76408  45.00498  48.60667  -1   1   1
-   1717    546  13  -0.834  40.62890  44.95273  52.60003   2  -1  -2
-   1718    546  14   0.417  41.29110  45.55853  52.26721   2  -1  -2
-   1719    546  14   0.417  40.33885  45.34348  53.42431   2  -1  -2
-   1720    547  13  -0.834  39.91743  46.12102  55.72693  -1   1  -1
-   1721    547  14   0.417  40.70381  45.68274  56.05216  -1   1  -1
-   1722    547  14   0.417  39.19323  45.65943  56.14967  -1   1  -1
-   1723    548  13  -0.834  42.06829  45.07566  41.79962   0   0  -1
-   1724    548  14   0.417  41.61985  45.91039  41.93531   0   0  -1
-   1725    548  14   0.417  41.86481  44.56390  42.58253   0   0  -1
-   1726    549  13  -0.834  44.17588  49.40877  37.86902   1   1   0
-   1727    549  14   0.417  43.85185  49.35470  38.76808   1   1   0
-   1728    549  14   0.417  43.95346  48.56183  37.48242   1   1   0
-   1729    550  13  -0.834  52.64793  63.92130  45.68237   0   1   0
-   1730    550  14   0.417  52.63502  62.96908  45.58561   0   1   0
-   1731    550  14   0.417  52.43571  64.07178  46.60356   0   1   0
-   1732    551  13  -0.834  51.57615  43.64864  38.83377   1   1   0
-   1733    551  14   0.417  51.74260  43.03820  38.11551   1   1   0
-   1734    551  14   0.417  52.20192  44.35945  38.69449   1   1   0
-   1735    552  13  -0.834  62.02099  63.12241  47.73587   0   1   0
-   1736    552  14   0.417  61.17806  62.75352  47.99973   0   1   0
-   1737    552  14   0.417  62.48263  62.39363  47.32116   0   1   0
-   1738    553  13  -0.834  38.41497  51.40373  50.93034   1   1   0
-   1739    553  14   0.417  37.60807  51.12879  50.49494   1   1   0
-   1740    553  14   0.417  38.99796  51.65996  50.21571   1   1   0
-   1741    554  13  -0.834  51.96339  44.25313  49.02477   0   0   0
-   1742    554  14   0.417  52.81680  44.60151  49.28274   0   0   0
-   1743    554  14   0.417  52.16570  43.57682  48.37831   0   0   0
-   1744    555  13  -0.834  43.58422  51.42052  49.88959   0   1  -1
-   1745    555  14   0.417  42.74054  51.00549  50.06897   0   1  -1
-   1746    555  14   0.417  44.20160  50.69175  49.82657   0   1  -1
-   1747    556  13  -0.834  52.39836  53.43568  49.29165   1   0  -1
-   1748    556  14   0.417  51.88756  52.90169  48.68323   1   0  -1
-   1749    556  14   0.417  52.64451  54.20889  48.78391   1   0  -1
-   1750    557  13  -0.834  57.76885  46.61656  49.32842   0   1   0
-   1751    557  14   0.417  57.83718  46.26991  48.43879   0   1   0
-   1752    557  14   0.417  58.65246  46.53329  49.68694   0   1   0
-   1753    558  13  -0.834  59.20868  56.75211  36.79427   0   1  -1
-   1754    558  14   0.417  59.74268  56.20033  36.22276   0   1  -1
-   1755    558  14   0.417  58.75094  56.13459  37.36470   0   1  -1
-   1756    559  13  -0.834  51.74055  42.45875  36.24184   0   1   1
-   1757    559  14   0.417  51.04879  41.79745  36.22260   0   1   1
-   1758    559  14   0.417  52.52794  41.99055  35.96429   0   1   1
-   1759    560  13  -0.834  56.37631  67.32150  33.05439  -1   0   1
-   1760    560  14   0.417  56.52797  66.39716  33.25152  -1   0   1
-   1761    560  14   0.417  56.88845  67.79399  33.71068  -1   0   1
-   1762    561  13  -0.834  54.61713  62.99597  56.69158   0   1  -1
-   1763    561  14   0.417  54.59393  63.94258  56.83172   0   1  -1
-   1764    561  14   0.417  54.12883  62.86158  55.87934   0   1  -1
-   1765    562  13  -0.834  59.12420  67.78462  34.49420   0  -1   1
-   1766    562  14   0.417  59.61921  67.94665  33.69111   0  -1   1
-   1767    562  14   0.417  59.22686  41.21594  35.00547   0   0   1
-   1768    563  13  -0.834  63.35827  53.14027  38.43168  -1   0   0
-   1769    563  14   0.417  62.48186  53.05933  38.05538  -1   0   0
-   1770    563  14   0.417  63.87715  53.55740  37.74392  -1   0   0
-   1771    564  13  -0.834  50.05518  64.80335  44.94078   1   0  -2
-   1772    564  14   0.417  50.16173  65.71408  44.66608   1   0  -2
-   1773    564  14   0.417  50.94818  64.48993  45.08424   1   0  -2
-   1774    565  13  -0.834  61.91076  61.67486  44.00650   0  -3   0
-   1775    565  14   0.417  61.40514  60.86646  44.09077   0  -3   0
-   1776    565  14   0.417  62.58390  61.60857  44.68380   0  -3   0
-   1777    566  13  -0.834  61.53884  41.33016  50.02212  -1   0  -1
-   1778    566  14   0.417  61.75835  68.35836  49.15591  -1  -1  -1
-   1779    566  14   0.417  62.19075  42.01255  50.18215  -1   0  -1
-   1780    567  13  -0.834  54.81641  49.94673  49.66324   0  -1  -1
-   1781    567  14   0.417  54.81533  50.72359  50.22249   0  -1  -1
-   1782    567  14   0.417  53.94410  49.93341  49.26932   0  -1  -1
-   1783    568  13  -0.834  60.68933  64.00249  53.56679  -1  -1  -1
-   1784    568  14   0.417  60.72666  63.10922  53.90872  -1  -1  -1
-   1785    568  14   0.417  60.37485  64.52808  54.30238  -1  -1  -1
-   1786    569  13  -0.834  55.51605  42.60469  53.96890   0  -1   0
-   1787    569  14   0.417  55.82084  42.66633  53.06360   0  -1   0
-   1788    569  14   0.417  54.99565  43.39708  54.10137   0  -1   0
-   1789    570  13  -0.834  43.79008  68.23755  52.31171   2  -1   1
-   1790    570  14   0.417  43.47705  41.06627  51.42954   2   0   1
-   1791    570  14   0.417  44.72624  68.07073  52.20206   2  -1   1
-   1792    571  13  -0.834  40.19615  44.94623  32.57234   0   0   1
-   1793    571  14   0.417  40.90940  45.49825  32.25173   0   0   1
-   1794    571  14   0.417  40.42796  44.75889  33.48196   0   0   1
-   1795    572  13  -0.834  51.93921  56.60019  36.60262  -1   0   1
-   1796    572  14   0.417  51.78399  56.35099  37.51368  -1   0   1
-   1797    572  14   0.417  51.06469  56.74242  36.24039  -1   0   1
-   1798    573  13  -0.834  61.66916  50.48338  53.29865  -1   0  -2
-   1799    573  14   0.417  61.63036  50.41309  54.25248  -1   0  -2
-   1800    573  14   0.417  60.77283  50.69388  53.03687  -1   0  -2
-   1801    574  13  -0.834  51.74160  54.87485  56.16871   0  -1   0
-   1802    574  14   0.417  50.91429  55.26706  56.44795   0  -1   0
-   1803    574  14   0.417  51.91124  55.25931  55.30869   0  -1   0
-   1804    575  13  -0.834  40.85698  68.18248  30.13155   1  -1   0
-   1805    575  14   0.417  41.30492  67.87357  56.71541   1  -1  -1
-   1806    575  14   0.417  41.55175  41.19073  30.66952   1   0   0
-   1807    576  13  -0.834  50.89809  58.89690  54.50288  -1   0   0
-   1808    576  14   0.417  50.06229  58.64352  54.89466  -1   0   0
-   1809    576  14   0.417  51.37024  59.33797  55.20914  -1   0   0
-   1810    577  13  -0.834  58.37524  67.95427  49.91095   0   1   0
-   1811    577  14   0.417  57.83519  41.29391  50.25604   0   2   0
-   1812    577  14   0.417  59.26942  68.19076  50.15744   0   1   0
-   1813    578  13  -0.834  51.40785  46.48357  30.68744   1   0   1
-   1814    578  14   0.417  52.21871  45.99275  30.55389   1   0   1
-   1815    578  14   0.417  50.76683  45.82189  30.94725   1   0   1
-   1816    579  13  -0.834  57.04032  43.52295  36.91237   0   0   0
-   1817    579  14   0.417  56.97310  44.35969  36.45239   0   0   0
-   1818    579  14   0.417  57.91622  43.53095  37.29833   0   0   0
-   1819    580  13  -0.834  48.05479  47.92450  33.11226   0   0   1
-   1820    580  14   0.417  47.68291  48.79527  32.97186   0   0   1
-   1821    580  14   0.417  48.92592  48.09081  33.47242   0   0   1
-   1822    581  13  -0.834  52.31083  59.89064  56.95945   1  -2  -1
-   1823    581  14   0.417  51.77727  60.32576  30.25310   1  -2   0
-   1824    581  14   0.417  52.84806  60.59010  56.58744   1  -2  -1
-   1825    582  13  -0.834  49.28190  53.14534  38.62511   0   0   1
-   1826    582  14   0.417  48.56647  53.70668  38.92395   0   0   1
-   1827    582  14   0.417  48.86634  52.52585  38.02526   0   0   1
-   1828    583  13  -0.834  48.15214  51.90611  34.43290   2   0   0
-   1829    583  14   0.417  48.57405  51.97443  33.57642   2   0   0
-   1830    583  14   0.417  47.22654  51.76503  34.23389   2   0   0
-   1831    584  13  -0.834  61.27546  54.09168  30.34511   0   1   1
-   1832    584  14   0.417  61.26898  53.84689  31.27046   0   1   1
-   1833    584  14   0.417  62.02427  53.62196  29.97785   0   1   1
-   1834    585  13  -0.834  47.15916  50.47662  53.78471   0  -1   0
-   1835    585  14   0.417  47.32648  50.93912  54.60588   0  -1   0
-   1836    585  14   0.417  46.29671  50.78520  53.50690   0  -1   0
-   1837    586  13  -0.834  58.58091  63.09753  49.23949   0  -1   1
-   1838    586  14   0.417  59.43607  63.50227  49.38484   0  -1   1
-   1839    586  14   0.417  58.76326  62.34843  48.67219   0  -1   1
-   1840    587  13  -0.834  55.82082  49.65937  30.11648   0   1   1
-   1841    587  14   0.417  56.52757  49.92139  30.70647   0   1   1
-   1842    587  14   0.417  55.68213  50.42183  56.92602   0   1   0
-   1843    588  13  -0.834  63.79581  52.53565  53.17702   0  -2   1
-   1844    588  14   0.417  36.89869  52.41207  52.35479   1  -2   1
-   1845    588  14   0.417  63.12882  51.84908  53.17487   0  -2   1
-   1846    589  13  -0.834  58.30874  56.36537  43.52715   0   0   3
-   1847    589  14   0.417  58.58025  56.80205  44.33452   0   0   3
-   1848    589  14   0.417  57.40732  56.09029  43.69457   0   0   3
-   1849    590  13  -0.834  38.42652  61.06904  33.48425   0  -2  -1
-   1850    590  14   0.417  39.08604  61.75763  33.56856   0  -2  -1
-   1851    590  14   0.417  38.90648  60.25628  33.64334   0  -2  -1
-   1852    591  13  -0.834  46.61439  51.58566  41.81121   1  -1   0
-   1853    591  14   0.417  46.97646  51.37067  42.67082   1  -1   0
-   1854    591  14   0.417  46.41089  50.73724  41.41750   1  -1   0
-   1855    592  13  -0.834  60.01555  43.31814  42.71405   1   0   1
-   1856    592  14   0.417  60.52150  42.79903  43.33920   1   0   1
-   1857    592  14   0.417  59.90024  42.74003  41.95989   1   0   1
-   1858    593  13  -0.834  44.88246  59.34852  51.75271   1   0  -1
-   1859    593  14   0.417  45.75263  59.37400  52.15069   1   0  -1
-   1860    593  14   0.417  44.67274  58.41644  51.69374   1   0  -1
-   1861    594  13  -0.834  58.22051  53.10280  51.15729   0  -1   0
-   1862    594  14   0.417  58.53381  52.60654  51.91346   0  -1   0
-   1863    594  14   0.417  58.92607  53.72100  50.96688   0  -1   0
-   1864    595  13  -0.834  52.85332  67.67658  42.66705   0  -1   0
-   1865    595  14   0.417  53.29462  67.40699  41.86157   0  -1   0
-   1866    595  14   0.417  53.28090  67.16860  43.35652   0  -1   0
-   1867    596  13  -0.834  60.42773  53.38162  37.56585   0   0   1
-   1868    596  14   0.417  60.55482  53.97513  38.30601   0   0   1
-   1869    596  14   0.417  59.53313  53.05721  37.66924   0   0   1
-   1870    597  13  -0.834  56.52028  65.87791  50.38146   0   0   1
-   1871    597  14   0.417  56.94337  66.73645  50.39389   0   0   1
-   1872    597  14   0.417  57.02985  65.35034  50.99649   0   0   1
-   1873    598  13  -0.834  54.80064  62.49993  33.68680   1   0   1
-   1874    598  14   0.417  55.58425  61.96146  33.79744   1   0   1
-   1875    598  14   0.417  55.10591  63.27334  33.21259   1   0   1
-   1876    599  13  -0.834  44.11783  61.90196  34.52932   1   1  -1
-   1877    599  14   0.417  44.98641  61.86349  34.92975   1   1  -1
-   1878    599  14   0.417  44.21923  61.44892  33.69223   1   1  -1
-   1879    600  13  -0.834  47.64060  51.80694  44.33090  -1  -1   0
-   1880    600  14   0.417  48.33775  51.24158  44.66345  -1  -1   0
-   1881    600  14   0.417  47.96940  52.69619  44.46262  -1  -1   0
-   1882    601  13  -0.834  56.93644  64.17109  32.73010   0  -2   0
-   1883    601  14   0.417  57.35484  63.79547  31.95543   0  -2   0
-   1884    601  14   0.417  57.46604  63.85913  33.46389   0  -2   0
-   1885    602  13  -0.834  40.19928  60.95715  53.68963   1   0  -1
-   1886    602  14   0.417  41.08822  60.76154  53.39341   1   0  -1
-   1887    602  14   0.417  39.80336  61.43545  52.96114   1   0  -1
-   1888    603  13  -0.834  56.02366  41.52320  41.07986   0   1   0
-   1889    603  14   0.417  55.42766  41.48842  40.33165   0   1   0
-   1890    603  14   0.417  55.93467  42.41489  41.41631   0   1   0
-   1891    604  13  -0.834  52.35261  67.43639  29.83633  -1   0   0
-   1892    604  14   0.417  53.08703  67.77971  56.69878  -1   0  -1
-   1893    604  14   0.417  51.97673  68.20568  30.26426  -1   0   0
-   1894    605  13  -0.834  51.14102  49.90060  37.90539   1   0   1
-   1895    605  14   0.417  51.41236  49.08269  37.48865   1   0   1
-   1896    605  14   0.417  50.32915  50.13989  37.45830   1   0   1
-   1897    606  13  -0.834  48.40753  57.18555  40.43062   0   0   0
-   1898    606  14   0.417  47.74030  57.19949  39.74445   0   0   0
-   1899    606  14   0.417  48.68357  58.09814  40.51553   0   0   0
-   1900    607  13  -0.834  38.43185  54.52830  40.23522   1  -2   1
-   1901    607  14   0.417  37.76601  54.24704  40.86274   1  -2   1
-   1902    607  14   0.417  37.95756  54.62565  39.40951   1  -2   1
-   1903    608  13  -0.834  52.97765  52.38562  41.57118   0   0   0
-   1904    608  14   0.417  52.16773  52.00413  41.23247   0   0   0
-   1905    608  14   0.417  53.62059  51.67937  41.50742   0   0   0
-   1906    609  13  -0.834  52.82978  61.35779  35.40768   0   1  -2
-   1907    609  14   0.417  53.63682  61.71145  35.03372   0   1  -2
-   1908    609  14   0.417  53.10766  60.57217  35.87865   0   1  -2
-   1909    610  13  -0.834  55.37636  43.79165  30.66790   0   0   0
-   1910    610  14   0.417  55.82860  43.25432  31.31827   0   0   0
-   1911    610  14   0.417  55.97415  44.52040  30.50110   0   0   0
-   1912    611  13  -0.834  37.90570  54.55715  45.50029   1  -2  -1
-   1913    611  14   0.417  37.12871  54.09851  45.18066   1  -2  -1
-   1914    611  14   0.417  38.24821  53.99402  46.19441   1  -2  -1
-   1915    612  13  -0.834  60.01324  50.96528  45.16358   1   1   0
-   1916    612  14   0.417  59.85669  51.13906  44.23539   1   1   0
-   1917    612  14   0.417  59.48415  50.19096  45.35532   1   1   0
-   1918    613  13  -0.834  38.84394  52.32942  30.93040   2   1   0
-   1919    613  14   0.417  38.51878  51.61086  30.38802   2   1   0
-   1920    613  14   0.417  38.41000  53.10831  30.58218   2   1   0
-   1921    614  13  -0.834  38.99542  61.66171  44.80992   1   0   2
-   1922    614  14   0.417  38.78488  60.74588  44.99207   1   0   2
-   1923    614  14   0.417  39.68427  61.62223  44.14648   1   0   2
-   1924    615  13  -0.834  57.70791  41.72720  55.47643   0   1  -2
-   1925    615  14   0.417  57.25844  41.36846  56.24163   0   1  -2
-   1926    615  14   0.417  57.00496  41.93588  54.86116   0   1  -2
-   1927    616  13  -0.834  58.08999  54.20225  35.53764   0  -1   0
-   1928    616  14   0.417  58.28608  53.46338  36.11372   0  -1   0
-   1929    616  14   0.417  57.15628  54.11553  35.34551   0  -1   0
-   1930    617  13  -0.834  53.05217  52.71850  54.07873   0   0  -1
-   1931    617  14   0.417  52.72353  53.45661  54.59199   0   0  -1
-   1932    617  14   0.417  52.69237  51.94509  54.51306   0   0  -1
-   1933    618  13  -0.834  49.92059  65.13477  35.13462   0   1   1
-   1934    618  14   0.417  50.86780  65.25694  35.19866   0   1   1
-   1935    618  14   0.417  49.79534  64.18846  35.20565   0   1   1
-   1936    619  13  -0.834  41.32410  62.50943  46.98364   1  -1   0
-   1937    619  14   0.417  40.63048  62.20572  46.39807   1  -1   0
-   1938    619  14   0.417  41.96090  61.79482  46.99226   1  -1   0
-   1939    620  13  -0.834  53.94559  67.39201  49.11860   0   0   0
-   1940    620  14   0.417  54.46912  66.60137  48.98810   0   0   0
-   1941    620  14   0.417  54.03461  67.58755  50.05138   0   0   0
-   1942    621  13  -0.834  62.73724  52.28919  56.37358  -2   0   0
-   1943    621  14   0.417  61.94239  51.76764  56.26203  -2   0   0
-   1944    621  14   0.417  63.44036  51.64333  56.44233  -2   0   0
-   1945    622  13  -0.834  40.38118  67.16060  39.18721   2   1   1
-   1946    622  14   0.417  41.33280  67.21360  39.09858   2   1   1
-   1947    622  14   0.417  40.05780  67.12713  38.28691   2   1   1
-   1948    623  13  -0.834  62.86517  42.00727  34.57539  -1   0  -1
-   1949    623  14   0.417  63.37239  42.81882  34.59420  -1   0  -1
-   1950    623  14   0.417  63.40838  41.39624  34.07760  -1   0  -1
-   1951    624  13  -0.834  45.52270  49.32960  34.34348   1  -1   1
-   1952    624  14   0.417  45.92383  49.19413  33.48500   1  -1   1
-   1953    624  14   0.417  45.24004  50.24407  34.33468   1  -1   1
-   1954    625  13  -0.834  61.03811  44.77668  56.49913   1   1   0
-   1955    625  14   0.417  60.72892  43.87199  56.45248   1   1   0
-   1956    625  14   0.417  60.93423  45.11202  55.60864   1   1   0
-   1957    626  13  -0.834  37.82896  51.65548  39.75440   0   1   1
-   1958    626  14   0.417  37.05574  52.05171  39.35268   0   1   1
-   1959    626  14   0.417  38.46628  52.36806  39.80236   0   1   1
-   1960    627  13  -0.834  57.87448  65.36125  35.56679  -1  -1   0
-   1961    627  14   0.417  58.45940  64.84211  35.01489  -1  -1   0
-   1962    627  14   0.417  58.01580  66.26448  35.28319  -1  -1   0
-   1963    628  13  -0.834  41.02352  64.37669  36.41484   0   0   1
-   1964    628  14   0.417  40.85775  63.95254  37.25679   0   0   1
-   1965    628  14   0.417  41.32667  63.66948  35.84545   0   0   1
-   1966    629  13  -0.834  48.62923  67.86173  41.06030   1   0   1
-   1967    629  14   0.417  48.15680  41.13844  41.58283   1   1   1
-   1968    629  14   0.417  47.94185  67.35115  40.63246   1   0   1
-   1969    630  13  -0.834  57.99331  55.69311  47.88478   1   2   0
-   1970    630  14   0.417  57.70999  55.65425  48.79826   1   2   0
-   1971    630  14   0.417  57.37284  55.13407  47.41709   1   2   0
-   1972    631  13  -0.834  48.67013  62.47689  45.75332  -1  -1   0
-   1973    631  14   0.417  49.00300  63.35392  45.56291  -1  -1   0
-   1974    631  14   0.417  48.17776  62.23177  44.96992  -1  -1   0
-   1975    632  13  -0.834  63.70160  54.96100  33.30497  -1   0   0
-   1976    632  14   0.417  64.21034  55.41699  32.63452  -1   0   0
-   1977    632  14   0.417  36.84822  54.18301  33.51151   0   0   0
-   1978    633  13  -0.834  61.71933  50.02843  40.52579   1   0  -1
-   1979    633  14   0.417  61.89605  49.89083  39.59516   1   0  -1
-   1980    633  14   0.417  61.20325  50.83404  40.55551   1   0  -1
-   1981    634  13  -0.834  49.51254  64.46386  53.41539   0  -1  -1
-   1982    634  14   0.417  48.93704  63.81647  53.00803   0  -1  -1
-   1983    634  14   0.417  49.96102  63.98252  54.11066   0  -1  -1
-   1984    635  13  -0.834  49.54405  44.64373  31.53722   1   2   1
-   1985    635  14   0.417  49.17415  44.45447  32.39954   1   2   1
-   1986    635  14   0.417  48.78808  44.87386  30.99705   1   2   1
-   1987    636  13  -0.834  55.54392  65.92737  37.61921   0  -1  -1
-   1988    636  14   0.417  56.11408  65.75233  38.36791   0  -1  -1
-   1989    636  14   0.417  56.12096  66.32174  36.96519   0  -1  -1
-   1990    637  13  -0.834  55.12269  51.83986  35.86341   1   0   1
-   1991    637  14   0.417  55.56426  51.26412  35.23910   1   0   1
-   1992    637  14   0.417  54.23658  51.93728  35.51477   1   0   1
-   1993    638  13  -0.834  55.63681  62.23759  37.50835   1  -1   0
-   1994    638  14   0.417  55.30920  61.35525  37.33403   1  -1   0
-   1995    638  14   0.417  56.23965  62.41667  36.78672   1  -1   0
-   1996    639  13  -0.834  39.91450  42.04260  35.59226   0   0   0
-   1997    639  14   0.417  39.72903  41.27571  36.13422   0   0   0
-   1998    639  14   0.417  39.23583  42.02933  34.91737   0   0   0
-   1999    640  13  -0.834  48.26433  59.84813  40.16126   0   1   0
-   2000    640  14   0.417  48.74870  60.67004  40.23938   0   1   0
-   2001    640  14   0.417  47.50743  60.06639  39.61748   0   1   0
-   2002    641  13  -0.834  57.35097  49.28414  48.37687   1   1   1
-   2003    641  14   0.417  57.35715  48.51028  48.94022   1   1   1
-   2004    641  14   0.417  56.55074  49.75049  48.61854   1   1   1
- 
-Velocities
- 
-      1   -0.000671   -0.002823    0.003832
-      2   -0.001597    0.002405   -0.003777
-      3    0.005494    0.003807   -0.002300
-      4   -0.000077    0.004524   -0.000287
-      5    0.003116   -0.007135   -0.034325
-      6   -0.006676    0.004889   -0.001939
-      7    0.003499   -0.004774    0.000159
-      8   -0.003460    0.000694    0.000994
-      9   -0.000065   -0.001353   -0.002848
-     10   -0.001260   -0.002649    0.000699
-     11   -0.002820   -0.002457   -0.005671
-     12    0.005156   -0.005914    0.000984
-     13   -0.002342   -0.001592    0.004306
-     14    0.004397   -0.000231    0.003308
-     15   -0.003258   -0.000006    0.001838
-     16   -0.001637   -0.004429    0.003154
-     17    0.007073   -0.000472   -0.003331
-     18   -0.003380   -0.001390    0.005013
-     19   -0.011019   -0.005332   -0.010451
-     20   -0.005433    0.000844    0.004938
-     21    0.002988    0.000244   -0.009941
-     22   -0.003695    0.006546   -0.007678
-     23    0.009473    0.023276    0.019457
-     24   -0.010016   -0.024193    0.018017
-     25    0.004015    0.008726   -0.000397
-     26   -0.001741   -0.001861    0.007862
-     27   -0.009771   -0.011577   -0.005703
-     28    0.003573    0.006265   -0.005932
-     29    0.004789    0.001987   -0.004620
-     30    0.008858   -0.001064   -0.001455
-     31   -0.001403    0.000613    0.002330
-     32   -0.005808   -0.001620    0.000816
-     33   -0.004160    0.001188   -0.019638
-     34   -0.006899    0.006285    0.013256
-     35    0.000717   -0.000432   -0.006883
-     36    0.002110    0.002628   -0.004683
-     37    0.000765   -0.007298    0.000289
-     38   -0.000128   -0.002893    0.004065
-     39   -0.000411   -0.021741    0.010968
-     40    0.002858    0.000302    0.000042
-     41    0.014233   -0.004599   -0.004060
-     42   -0.001473   -0.003572   -0.006228
-     43    0.009129   -0.002755    0.001456
-     44    0.003931    0.000151    0.003472
-     45    0.001621    0.005391   -0.006087
-     46   -0.004269   -0.001973    0.002735
-     47   -0.006898   -0.001187   -0.003394
-     48   -0.008556   -0.000163   -0.001387
-     49   -0.000633   -0.001754    0.011460
-     50    0.004854   -0.002902   -0.005057
-     51    0.000678    0.003272    0.006218
-     52    0.006502    0.006365   -0.000215
-     53    0.005708    0.012368    0.002955
-     54    0.008627   -0.007839    0.003177
-     55    0.004394    0.000132    0.002346
-     56   -0.004641    0.009426   -0.005548
-     57   -0.004801   -0.024766    0.002851
-     58   -0.002703    0.001589    0.007521
-     59    0.023718   -0.006559    0.003743
-     60   -0.010013   -0.042894   -0.029745
-     61    0.016140   -0.000721   -0.001747
-     62   -0.004871    0.002439    0.001990
-     63    0.009632    0.007144    0.001203
-     64   -0.001150    0.001648   -0.003018
-     65    0.006658   -0.002268    0.006874
-     66   -0.002617    0.003321    0.002230
-     67   -0.000803    0.002802    0.003258
-     68   -0.000984   -0.001579   -0.001813
-     69    0.001316    0.000607    0.003431
-     70   -0.010901    0.000580   -0.004134
-     71    0.005370   -0.003909    0.013130
-     72   -0.012282    0.007114   -0.015100
-     73    0.004641   -0.007554    0.004302
-     74    0.017455    0.013344    0.004896
-     75    0.006200    0.026885    0.020665
-     76   -0.010372    0.000470   -0.005601
-     77   -0.003368   -0.004484    0.010962
-     78    0.012416   -0.004728    0.000719
-     79   -0.005789    0.005198   -0.007541
-     80    0.005480   -0.004049    0.003455
-     81   -0.004935    0.005839   -0.006405
-     82    0.001157   -0.011200    0.018491
-     83   -0.029013   -0.016935    0.021131
-     84   -0.020335    0.020972    0.006071
-     85    0.003304    0.007374   -0.005056
-     86    0.029227    0.010776   -0.013183
-     87    0.001651    0.006570   -0.002085
-     88    0.001533   -0.009172    0.007562
-     89    0.018153   -0.022223    0.015786
-     90   -0.010012   -0.004911    0.002561
-     91    0.000435    0.003941   -0.005468
-     92    0.003301    0.001183   -0.006999
-     93    0.006788    0.011331   -0.004427
-     94    0.001392    0.005663   -0.002907
-     95   -0.001849   -0.002229   -0.003422
-     96   -0.000820    0.005872    0.004561
-     97   -0.003264    0.002461   -0.009257
-     98    0.000160    0.016954   -0.015355
-     99   -0.006597    0.011858    0.000426
-    100    0.001816   -0.005854   -0.001317
-    101   -0.001936   -0.006103    0.018111
-    102    0.024621   -0.022735   -0.000704
-    103   -0.001102    0.008384   -0.003086
-    104    0.012559    0.004375   -0.000361
-    105    0.008377    0.014814   -0.037755
-    106   -0.002851   -0.000200   -0.000722
-    107    0.010701    0.006888   -0.007831
-    108   -0.008490    0.011514    0.009399
-    109   -0.001181    0.001853    0.002176
-    110   -0.018912   -0.023868    0.006706
-    111   -0.000415   -0.001525    0.005751
-    112   -0.001172    0.001329   -0.001270
-    113   -0.006700   -0.006243   -0.006459
-    114    0.000018    0.001429    0.001376
-    115    0.001269    0.002521    0.005249
-    116   -0.002179    0.015666    0.006861
-    117   -0.007158    0.000981    0.007353
-    118    0.001047    0.000840   -0.004404
-    119    0.000974   -0.012527    0.005053
-    120    0.026729    0.008884   -0.003350
-    121    0.001181   -0.004040   -0.002037
-    122    0.006556   -0.007438    0.002656
-    123    0.005056   -0.015002   -0.003727
-    124   -0.002704   -0.003683   -0.001021
-    125    0.025048    0.007258    0.008873
-    126    0.019645   -0.020824   -0.002539
-    127    0.000061    0.001072    0.002612
-    128    0.005132    0.013203    0.018763
-    129    0.033473    0.004804    0.018651
-    130   -0.003459   -0.000309   -0.001348
-    131   -0.008088    0.023660    0.011047
-    132    0.010962    0.031994    0.008711
-    133    0.000181   -0.002894   -0.001677
-    134    0.024049   -0.000711   -0.009405
-    135    0.018702    0.003422   -0.019522
-    136   -0.000836   -0.003270   -0.005700
-    137    0.012246    0.016524    0.001525
-    138    0.006270   -0.011288    0.002224
-    139   -0.005169    0.005097   -0.000688
-    140   -0.006982    0.003044   -0.001383
-    141    0.012227    0.012767    0.004047
-    142   -0.001169    0.006070   -0.007989
-    143    0.005451    0.002569   -0.009841
-    144    0.001825   -0.002822   -0.005341
-    145    0.000911    0.004242   -0.002026
-    146    0.012072   -0.001187   -0.010498
-    147    0.007366    0.005541    0.012099
-    148    0.009820    0.000588    0.001087
-    149    0.013758    0.005140    0.015262
-    150    0.015580    0.003311    0.013079
-    151    0.002031    0.000411    0.003403
-    152   -0.001996    0.003750    0.007387
-    153    0.000790    0.000281   -0.000919
-    154   -0.004168    0.001886   -0.004993
-    155   -0.011049    0.015294    0.001052
-    156   -0.012308    0.010348   -0.003128
-    157   -0.001609   -0.004040   -0.002294
-    158   -0.005715   -0.015529   -0.005700
-    159    0.014489    0.026653    0.004024
-    160    0.004070    0.000866    0.003373
-    161    0.004691    0.005062    0.002569
-    162    0.007082   -0.019961   -0.026174
-    163    0.005501    0.000902   -0.001325
-    164    0.007503    0.001448   -0.001472
-    165    0.013628    0.003649   -0.005952
-    166   -0.000639    0.003162   -0.007271
-    167    0.007342   -0.011001   -0.016849
-    168   -0.018400   -0.004772    0.020839
-    169    0.000214   -0.000386    0.002706
-    170   -0.005862    0.010449   -0.003793
-    171   -0.013612    0.011870   -0.006417
-    172   -0.005485    0.006465    0.005343
-    173    0.001788    0.008428    0.005641
-    174   -0.018354    0.029579    0.010717
-    175    0.002627   -0.000754    0.000071
-    176   -0.018080    0.018546    0.001794
-    177    0.006754   -0.000962   -0.007786
-    178    0.002343    0.002166    0.004945
-    179   -0.001724    0.003155    0.010761
-    180    0.010728    0.003441    0.001544
-    181   -0.000849   -0.002856    0.001461
-    182    0.009366   -0.003672   -0.001935
-    183    0.016615   -0.001746    0.005238
-    184   -0.002730   -0.000316   -0.004583
-    185   -0.014755   -0.011310    0.003338
-    186    0.005862    0.008235   -0.003200
-    187   -0.003189   -0.006285    0.009536
-    188   -0.005114   -0.007060    0.006450
-    189   -0.000516   -0.008757    0.009854
-    190   -0.000859    0.005266    0.001864
-    191    0.003108   -0.007021    0.009190
-    192   -0.015949   -0.002050    0.007021
-    193   -0.007008    0.002608   -0.004583
-    194   -0.020431   -0.004004    0.008047
-    195   -0.000364    0.001236   -0.011425
-    196    0.002420    0.006931    0.002031
-    197    0.007178    0.006129    0.009924
-    198   -0.005981    0.016623   -0.013067
-    199    0.003142   -0.001394   -0.001846
-    200    0.011374   -0.002895   -0.000674
-    201    0.032698   -0.002552    0.007288
-    202   -0.005709    0.000071    0.005037
-    203   -0.013193   -0.012592   -0.008102
-    204   -0.008194    0.014723    0.003840
-    205   -0.003270   -0.006146    0.004301
-    206    0.004399   -0.010132   -0.001197
-    207   -0.030308    0.012803    0.003540
-    208    0.002110    0.002374    0.006075
-    209   -0.000845   -0.004182   -0.002795
-    210    0.002582   -0.004671    0.002224
-    211   -0.003768    0.002130    0.001339
-    212    0.022509    0.017397    0.002782
-    213    0.020609    0.006682   -0.014082
-    214    0.003956    0.004282   -0.005023
-    215    0.007499    0.004128    0.002237
-    216    0.034882   -0.005096    0.008948
-    217   -0.002552   -0.000287   -0.001907
-    218    0.025445    0.005560   -0.016526
-    219    0.002741    0.000814   -0.004654
-    220    0.002162   -0.001203    0.000936
-    221    0.004071    0.004725    0.001938
-    222    0.002393   -0.013063   -0.003950
-    223   -0.001609   -0.003218   -0.004310
-    224   -0.012550    0.009033   -0.007868
-    225    0.014344    0.000886   -0.013005
-    226    0.005863    0.010335   -0.003424
-    227    0.011104   -0.005602   -0.012415
-    228    0.001222    0.002408    0.001546
-    229   -0.002038    0.001858    0.002991
-    230   -0.017517   -0.020932    0.016099
-    231    0.005257    0.011588   -0.018236
-    232   -0.002660   -0.006193    0.003186
-    233   -0.021995    0.012375    0.004372
-    234   -0.013906    0.028004   -0.004997
-    235    0.002339   -0.001255   -0.003548
-    236    0.001689    0.005243   -0.006337
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-   1669   -0.001102   -0.003004    0.003294
-   1670    0.004690    0.016121    0.007181
-   1671   -0.000881   -0.003815    0.001639
-   1672   -0.000053   -0.001708    0.002633
-   1673   -0.004620    0.003536    0.000715
-   1674   -0.002636   -0.005429    0.007498
-   1675    0.002307    0.001406    0.002665
-   1676   -0.005270   -0.001969    0.007587
-   1677    0.001417   -0.009022   -0.021912
-   1678    0.000203    0.002930   -0.002177
-   1679    0.003819    0.012652   -0.002939
-   1680   -0.001040    0.005171    0.022221
-   1681   -0.001765    0.004140   -0.001020
-   1682    0.015888   -0.002384   -0.000464
-   1683   -0.019573    0.014814   -0.003047
-   1684   -0.002840   -0.000626    0.000097
-   1685    0.019011   -0.004434   -0.031132
-   1686   -0.011722    0.011711    0.019623
-   1687   -0.000720    0.008278    0.001232
-   1688   -0.000014   -0.005707    0.005722
-   1689    0.006445   -0.004607    0.004541
-   1690   -0.008451   -0.005406   -0.003097
-   1691   -0.025859   -0.004092    0.011942
-   1692    0.003198    0.017013   -0.015979
-   1693    0.001237    0.005482    0.001012
-   1694   -0.003233    0.012773   -0.012817
-   1695   -0.013658   -0.008102    0.007350
-   1696    0.004867    0.002547   -0.001769
-   1697    0.019074   -0.004173    0.005165
-   1698    0.008487    0.001064    0.000080
-   1699    0.002766   -0.001251   -0.001561
-   1700   -0.019200    0.027169   -0.007481
-   1701    0.006036   -0.028485   -0.009388
-   1702   -0.005460    0.002563    0.001784
-   1703   -0.017462    0.006398    0.005231
-   1704   -0.014453    0.005484    0.004388
-   1705    0.002956   -0.001348    0.006512
-   1706    0.009654    0.004653    0.025184
-   1707    0.006226   -0.001478   -0.018062
-   1708    0.003757   -0.000921   -0.000401
-   1709    0.004307   -0.009700   -0.007768
-   1710    0.003780   -0.012914    0.008582
-   1711    0.004846   -0.002032   -0.000808
-   1712   -0.000823   -0.002500   -0.004619
-   1713    0.014769   -0.010350    0.008970
-   1714   -0.001580   -0.000837    0.000021
-   1715   -0.002003   -0.002972   -0.000158
-   1716   -0.004469   -0.000404    0.001257
-   1717   -0.001782    0.001231   -0.003624
-   1718   -0.009550    0.008477   -0.006010
-   1719   -0.003240   -0.001801   -0.002707
-   1720   -0.003131   -0.002749   -0.002782
-   1721   -0.003319   -0.008008   -0.009572
-   1722   -0.003280   -0.008289   -0.009069
-   1723   -0.006776    0.001807    0.000809
-   1724    0.000630    0.005359    0.003033
-   1725    0.016012    0.013546    0.014364
-   1726   -0.005383    0.003683   -0.001052
-   1727   -0.000343   -0.021814   -0.000655
-   1728    0.015975    0.004809   -0.015863
-   1729   -0.002843    0.002136    0.000031
-   1730    0.008511    0.002265   -0.002748
-   1731   -0.026285   -0.002274   -0.004757
-   1732    0.005294   -0.003565    0.004694
-   1733   -0.002668    0.001103   -0.001112
-   1734   -0.009429    0.006969   -0.008965
-   1735   -0.001634    0.000110    0.001819
-   1736   -0.004942    0.001203   -0.007254
-   1737   -0.002655    0.002573   -0.003610
-   1738   -0.004831    0.005860    0.001407
-   1739   -0.014232    0.009476    0.016389
-   1740   -0.017895    0.005674   -0.009379
-   1741    0.003013   -0.002508   -0.001228
-   1742    0.000746    0.006449   -0.005992
-   1743    0.006650   -0.002762    0.000152
-   1744    0.002550   -0.008457    0.001324
-   1745   -0.001868   -0.010233   -0.023525
-   1746    0.003968   -0.007880    0.008439
-   1747   -0.000591    0.004322   -0.003592
-   1748   -0.014424    0.009132    0.003708
-   1749    0.012052   -0.004950   -0.011581
-   1750    0.001849    0.003842   -0.009164
-   1751    0.009453   -0.005684   -0.004817
-   1752    0.001564    0.018776   -0.004831
-   1753    0.000794    0.000968   -0.001710
-   1754   -0.003816   -0.004723   -0.000498
-   1755   -0.011972    0.005633   -0.006975
-   1756   -0.004635    0.005064   -0.004764
-   1757   -0.010722    0.012077   -0.027297
-   1758   -0.003376    0.000707    0.006078
-   1759    0.001092    0.005159   -0.000557
-   1760    0.014326    0.002844   -0.021424
-   1761    0.019579   -0.002405   -0.009532
-   1762   -0.000565    0.006632    0.002294
-   1763   -0.025047    0.006219    0.001583
-   1764   -0.004637   -0.007484    0.007079
-   1765    0.002563   -0.001616   -0.003316
-   1766   -0.001239    0.014897   -0.002355
-   1767   -0.001256   -0.009226    0.009450
-   1768    0.001056    0.005329   -0.003831
-   1769   -0.012555    0.037676    0.021233
-   1770   -0.005969   -0.003116   -0.014248
-   1771    0.000691    0.001302    0.002405
-   1772   -0.015733    0.001224   -0.004288
-   1773    0.006783    0.015986   -0.003342
-   1774    0.002355    0.002897   -0.002965
-   1775   -0.000435    0.005789    0.007980
-   1776    0.014211    0.000855   -0.014841
-   1777   -0.004596   -0.002169    0.000774
-   1778    0.002630   -0.027237    0.012553
-   1779   -0.000727   -0.003394   -0.009924
-   1780    0.001821   -0.001310    0.000540
-   1781    0.005476   -0.002057    0.001588
-   1782    0.008060    0.013457   -0.013767
-   1783    0.003078   -0.007047    0.009501
-   1784   -0.004392   -0.004982    0.015684
-   1785   -0.021173   -0.003917   -0.003013
-   1786    0.001492   -0.007162   -0.003460
-   1787    0.020179    0.025050    0.005018
-   1788   -0.018378   -0.021938    0.007656
-   1789   -0.000363    0.004076   -0.003991
-   1790    0.012179    0.023942   -0.003853
-   1791    0.002207    0.011773    0.006443
-   1792    0.001993    0.000538    0.002365
-   1793    0.008602   -0.013779   -0.007218
-   1794    0.007374    0.001122    0.001108
-   1795    0.003207   -0.011319   -0.004081
-   1796    0.010332   -0.007827   -0.001929
-   1797    0.001869    0.022609    0.012256
-   1798    0.001101    0.003835    0.002357
-   1799   -0.003624    0.011759    0.002745
-   1800    0.001557   -0.002337   -0.004179
-   1801    0.003327   -0.001910   -0.005250
-   1802    0.011996    0.003017    0.013309
-   1803   -0.013682   -0.002775   -0.008939
-   1804   -0.002064   -0.000934    0.000427
-   1805   -0.012146    0.024406   -0.015171
-   1806    0.005030   -0.019570    0.004311
-   1807    0.003003    0.004365    0.002257
-   1808    0.000823    0.000086   -0.005161
-   1809   -0.003001    0.001206    0.008241
-   1810    0.005602   -0.001423    0.002945
-   1811    0.000330    0.001483   -0.011075
-   1812    0.003652    0.009252   -0.000166
-   1813    0.004531   -0.000860   -0.000170
-   1814    0.018728    0.013621    0.031510
-   1815    0.011579   -0.009257   -0.004100
-   1816    0.002862    0.000330   -0.002342
-   1817   -0.003456   -0.001426   -0.004566
-   1818   -0.006589    0.018593    0.018322
-   1819   -0.001663    0.002113    0.003120
-   1820    0.002523    0.005185    0.010725
-   1821   -0.006456   -0.005159    0.018366
-   1822   -0.000677   -0.000638    0.005530
-   1823    0.006499    0.011396    0.003392
-   1824    0.000945   -0.008826   -0.007441
-   1825   -0.002582    0.001006    0.000170
-   1826   -0.000739    0.010378   -0.012944
-   1827   -0.004082   -0.009693    0.012271
-   1828   -0.002259   -0.002179    0.001812
-   1829    0.004365    0.028602    0.007523
-   1830   -0.001047    0.006781   -0.010318
-   1831    0.003053    0.002227    0.004523
-   1832   -0.004297   -0.007295    0.001900
-   1833    0.002925    0.002066    0.004473
-   1834    0.003171    0.000025    0.002189
-   1835    0.001188    0.002838    0.001014
-   1836    0.006142    0.003073   -0.003689
-   1837    0.009818    0.005253    0.006222
-   1838    0.013907   -0.003607    0.006764
-   1839   -0.000327    0.015573   -0.010930
-   1840   -0.003110   -0.005538    0.000400
-   1841    0.006244   -0.021206   -0.003853
-   1842   -0.010299    0.008474    0.021147
-   1843   -0.001053   -0.000598    0.004581
-   1844   -0.013621    0.002557   -0.003175
-   1845   -0.002495    0.000789    0.011106
-   1846   -0.000137   -0.004006   -0.000014
-   1847   -0.017819   -0.013981    0.011316
-   1848   -0.005844   -0.000863   -0.025248
-   1849   -0.002799    0.002996   -0.002499
-   1850   -0.012455    0.012490   -0.004469
-   1851    0.010514    0.009490   -0.009495
-   1852   -0.000560   -0.004144   -0.000656
-   1853   -0.007255    0.002559    0.003817
-   1854    0.004602   -0.007276    0.003469
-   1855    0.000128    0.001144   -0.008402
-   1856    0.008157    0.001721   -0.014464
-   1857   -0.004034    0.002739   -0.008982
-   1858    0.002856    0.004731   -0.003812
-   1859    0.008481   -0.004184   -0.015612
-   1860   -0.004966    0.006658   -0.006541
-   1861    0.005415   -0.007185    0.002622
-   1862   -0.000791    0.004294    0.012806
-   1863    0.006266   -0.008943    0.000048
-   1864   -0.004891   -0.000259    0.002435
-   1865    0.000775   -0.012600    0.009738
-   1866   -0.000239    0.020688    0.014963
-   1867    0.007752    0.006605    0.003522
-   1868    0.005559    0.005449    0.004823
-   1869    0.001382    0.020031   -0.009484
-   1870    0.000269   -0.000837   -0.001948
-   1871   -0.015324    0.006379    0.032972
-   1872   -0.010895   -0.006739    0.002233
-   1873    0.002406   -0.005817   -0.007929
-   1874    0.011974    0.013774    0.020789
-   1875   -0.005616   -0.012309   -0.023698
-   1876   -0.002712   -0.000118    0.000894
-   1877   -0.000559   -0.018665   -0.005699
-   1878   -0.022904   -0.016730    0.007620
-   1879   -0.006235   -0.000119   -0.005440
-   1880   -0.008616    0.001720    0.002602
-   1881   -0.019263    0.001295    0.018377
-   1882   -0.002493    0.002824   -0.002915
-   1883    0.007384    0.000692    0.003462
-   1884   -0.019228   -0.005451    0.005676
-   1885    0.002956    0.004628   -0.002177
-   1886    0.005617    0.021792   -0.005623
-   1887   -0.010771   -0.007154   -0.002600
-   1888   -0.006932   -0.006388    0.001795
-   1889   -0.026638    0.002211    0.017012
-   1890   -0.006429   -0.013703    0.021233
-   1891    0.004179    0.001508   -0.002942
-   1892   -0.015358    0.009799   -0.025507
-   1893   -0.009827    0.001263   -0.015038
-   1894    0.002515    0.004808   -0.006083
-   1895   -0.001395   -0.005178    0.010798
-   1896    0.005498    0.001296   -0.013456
-   1897   -0.006679    0.000004    0.000833
-   1898   -0.006339    0.003210    0.000555
-   1899   -0.007815   -0.000155    0.006317
-   1900   -0.003334   -0.000730   -0.000139
-   1901   -0.003197   -0.021225   -0.009098
-   1902    0.003310   -0.008203   -0.004863
-   1903   -0.007379    0.001152   -0.003847
-   1904   -0.008175    0.003836   -0.004939
-   1905   -0.007216    0.002039   -0.012076
-   1906   -0.002751   -0.006050   -0.001404
-   1907   -0.005827    0.008129    0.005351
-   1908    0.010377    0.010628    0.018761
-   1909   -0.002571   -0.007065    0.006215
-   1910   -0.004848   -0.014622    0.001577
-   1911   -0.004351   -0.002361    0.020679
-   1912    0.006139    0.001291    0.002464
-   1913    0.004939    0.003608    0.002097
-   1914    0.004274    0.000152    0.002451
-   1915    0.002989    0.000832   -0.000352
-   1916   -0.014159   -0.000914    0.002187
-   1917    0.012237   -0.003167    0.009134
-   1918   -0.004575   -0.001662    0.000082
-   1919   -0.007883   -0.002056    0.002571
-   1920   -0.003336   -0.001305   -0.000658
-   1921    0.004366    0.000439    0.001158
-   1922   -0.000155    0.003368    0.010592
-   1923   -0.014972   -0.009424   -0.018312
-   1924   -0.000613   -0.002374    0.000797
-   1925    0.007460   -0.016336   -0.000977
-   1926   -0.006787    0.004573    0.010255
-   1927   -0.002452   -0.000122    0.000124
-   1928   -0.015584   -0.009431   -0.007285
-   1929   -0.000101    0.008080   -0.015191
-   1930    0.002197    0.002310   -0.001612
-   1931    0.016237   -0.005090    0.018070
-   1932    0.001709   -0.003220   -0.011865
-   1933   -0.001150    0.000898    0.004173
-   1934    0.000323   -0.000312   -0.014495
-   1935    0.000516   -0.000491   -0.011422
-   1936   -0.005815   -0.002965    0.000187
-   1937    0.008195    0.018425   -0.027236
-   1938   -0.010921   -0.007575   -0.002217
-   1939   -0.004740    0.002745    0.006330
-   1940    0.002035    0.006523    0.010880
-   1941   -0.012191    0.004818    0.006605
-   1942   -0.003197   -0.004418   -0.003375
-   1943    0.003590   -0.017196    0.008070
-   1944    0.004548    0.006106    0.016045
-   1945    0.005444    0.002200    0.004561
-   1946    0.004448    0.009092   -0.001577
-   1947   -0.000522    0.006033    0.006559
-   1948    0.005450    0.001267    0.002269
-   1949    0.027952   -0.012604    0.001935
-   1950   -0.004826   -0.018174    0.014813
-   1951    0.005498   -0.000626    0.001156
-   1952    0.001428   -0.010472    0.000805
-   1953   -0.010198   -0.005573   -0.014564
-   1954    0.001605   -0.006572    0.005587
-   1955   -0.002403   -0.004981    0.000460
-   1956    0.010287   -0.003414    0.005774
-   1957   -0.005679    0.003540   -0.003175
-   1958   -0.005054    0.005203   -0.002733
-   1959   -0.006462    0.003843    0.002657
-   1960   -0.006606   -0.002499   -0.001538
-   1961    0.027567   -0.002565    0.034908
-   1962    0.001905   -0.003739   -0.001134
-   1963   -0.000871    0.002779    0.006534
-   1964   -0.013473   -0.002631    0.001200
-   1965   -0.008136    0.003625    0.001725
-   1966    0.002375   -0.002767   -0.000214
-   1967    0.015603    0.001192    0.006785
-   1968   -0.008229    0.002751    0.010337
-   1969   -0.002111   -0.006139    0.006236
-   1970    0.025783   -0.003684    0.015052
-   1971   -0.008026   -0.018580    0.028847
-   1972   -0.001966   -0.005103    0.002533
-   1973    0.025504   -0.012928    0.014439
-   1974    0.015919    0.008653   -0.013047
-   1975   -0.002145   -0.003853   -0.002353
-   1976    0.020573    0.023626    0.033600
-   1977    0.002418   -0.000127    0.000258
-   1978   -0.000168   -0.002747    0.002505
-   1979    0.011847    0.007945    0.003222
-   1980    0.002222   -0.001343    0.005437
-   1981   -0.004734    0.003071   -0.000955
-   1982    0.003752   -0.001882   -0.005052
-   1983   -0.008195    0.007844    0.004577
-   1984    0.007575    0.002209   -0.000466
-   1985   -0.005510    0.009650   -0.004399
-   1986    0.018263    0.019292   -0.008157
-   1987   -0.005098   -0.001581   -0.000328
-   1988   -0.004522   -0.021884   -0.005509
-   1989   -0.001598   -0.001668    0.002704
-   1990   -0.000494    0.002205    0.012458
-   1991    0.003153    0.001522    0.015672
-   1992   -0.000092   -0.002603    0.010098
-   1993    0.001919   -0.007389    0.001539
-   1994   -0.002690   -0.003376   -0.009963
-   1995   -0.005006    0.002932   -0.001670
-   1996   -0.003089   -0.005736    0.003689
-   1997    0.010713   -0.027613   -0.023000
-   1998   -0.006878    0.009457    0.006998
-   1999   -0.001817    0.000266   -0.004238
-   2000   -0.010974    0.005190    0.000117
-   2001   -0.008937   -0.003277    0.004337
-   2002   -0.000987   -0.001334   -0.004265
-   2003   -0.022280   -0.011677   -0.018343
-   2004   -0.010076   -0.005729   -0.026032
- 
-Bonds
- 
-     1   3      1      7
-     2   2      1      3
-     3   1      1      2
-     4   4      2      5
-     5   4      2      6
-     6   4      2      4
-     7   6      7     19
-     8   5      7      8
-     9   1      8      9
-    10   7      8     11
-    11   8      8     20
-    12   3      9     28
-    13   2      9     10
-    14  10     11     21
-    15   9     11     12
-    16  10     11     22
-    17  11     12     14
-    18  11     12     13
-    19  12     13     23
-    20  11     13     15
-    21  12     14     24
-    22  11     14     16
-    23  11     15     17
-    24  12     15     25
-    25  11     16     17
-    26  12     16     26
-    27  13     17     18
-    28  14     18     27
-    29   5     28     29
-    30   6     28     32
-    31   1     29     30
-    32   8     29     33
-    33   8     29     34
-    34   3     30     35
-    35   2     30     31
-    36   5     35     36
-    37   6     35     39
-    38   1     36     37
-    39   8     36     40
-    40   8     36     41
-    41   2     37     38
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-  1356  18   1990   1992
-  1357  18   1990   1991
-  1358  18   1993   1995
-  1359  18   1993   1994
-  1360  18   1996   1998
-  1361  18   1996   1997
-  1362  18   1999   2000
-  1363  18   1999   2001
-  1364  18   2002   2004
-  1365  18   2002   2003
- 
-Angles
- 
-     1   5      2      1      7
-     2   4      2      1      3
-     3   6      3      1      7
-     4   7      4      2      5
-     5   7      5      2      6
-     6   1      1      2      5
-     7   1      1      2      6
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-   581  31   1388   1387   1389
-   582  31   1391   1390   1392
-   583  31   1394   1393   1395
-   584  31   1397   1396   1398
-   585  31   1400   1399   1401
-   586  31   1403   1402   1404
-   587  31   1406   1405   1407
-   588  31   1409   1408   1410
-   589  31   1412   1411   1413
-   590  31   1415   1414   1416
-   591  31   1418   1417   1419
-   592  31   1421   1420   1422
-   593  31   1424   1423   1425
-   594  31   1427   1426   1428
-   595  31   1430   1429   1431
-   596  31   1433   1432   1434
-   597  31   1436   1435   1437
-   598  31   1439   1438   1440
-   599  31   1442   1441   1443
-   600  31   1445   1444   1446
-   601  31   1448   1447   1449
-   602  31   1451   1450   1452
-   603  31   1454   1453   1455
-   604  31   1457   1456   1458
-   605  31   1460   1459   1461
-   606  31   1463   1462   1464
-   607  31   1466   1465   1467
-   608  31   1469   1468   1470
-   609  31   1472   1471   1473
-   610  31   1475   1474   1476
-   611  31   1478   1477   1479
-   612  31   1481   1480   1482
-   613  31   1484   1483   1485
-   614  31   1487   1486   1488
-   615  31   1490   1489   1491
-   616  31   1493   1492   1494
-   617  31   1496   1495   1497
-   618  31   1499   1498   1500
-   619  31   1502   1501   1503
-   620  31   1505   1504   1506
-   621  31   1508   1507   1509
-   622  31   1511   1510   1512
-   623  31   1514   1513   1515
-   624  31   1517   1516   1518
-   625  31   1520   1519   1521
-   626  31   1523   1522   1524
-   627  31   1526   1525   1527
-   628  31   1529   1528   1530
-   629  31   1532   1531   1533
-   630  31   1535   1534   1536
-   631  31   1538   1537   1539
-   632  31   1541   1540   1542
-   633  31   1544   1543   1545
-   634  31   1547   1546   1548
-   635  31   1550   1549   1551
-   636  31   1553   1552   1554
-   637  31   1556   1555   1557
-   638  31   1559   1558   1560
-   639  31   1562   1561   1563
-   640  31   1565   1564   1566
-   641  31   1568   1567   1569
-   642  31   1571   1570   1572
-   643  31   1574   1573   1575
-   644  31   1577   1576   1578
-   645  31   1580   1579   1581
-   646  31   1583   1582   1584
-   647  31   1586   1585   1587
-   648  31   1589   1588   1590
-   649  31   1592   1591   1593
-   650  31   1595   1594   1596
-   651  31   1598   1597   1599
-   652  31   1601   1600   1602
-   653  31   1604   1603   1605
-   654  31   1607   1606   1608
-   655  31   1610   1609   1611
-   656  31   1613   1612   1614
-   657  31   1616   1615   1617
-   658  31   1619   1618   1620
-   659  31   1622   1621   1623
-   660  31   1625   1624   1626
-   661  31   1628   1627   1629
-   662  31   1631   1630   1632
-   663  31   1634   1633   1635
-   664  31   1637   1636   1638
-   665  31   1640   1639   1641
-   666  31   1643   1642   1644
-   667  31   1646   1645   1647
-   668  31   1649   1648   1650
-   669  31   1652   1651   1653
-   670  31   1655   1654   1656
-   671  31   1658   1657   1659
-   672  31   1661   1660   1662
-   673  31   1664   1663   1665
-   674  31   1667   1666   1668
-   675  31   1670   1669   1671
-   676  31   1673   1672   1674
-   677  31   1676   1675   1677
-   678  31   1679   1678   1680
-   679  31   1682   1681   1683
-   680  31   1685   1684   1686
-   681  31   1688   1687   1689
-   682  31   1691   1690   1692
-   683  31   1694   1693   1695
-   684  31   1697   1696   1698
-   685  31   1700   1699   1701
-   686  31   1703   1702   1704
-   687  31   1706   1705   1707
-   688  31   1709   1708   1710
-   689  31   1712   1711   1713
-   690  31   1715   1714   1716
-   691  31   1718   1717   1719
-   692  31   1721   1720   1722
-   693  31   1724   1723   1725
-   694  31   1727   1726   1728
-   695  31   1730   1729   1731
-   696  31   1733   1732   1734
-   697  31   1736   1735   1737
-   698  31   1739   1738   1740
-   699  31   1742   1741   1743
-   700  31   1745   1744   1746
-   701  31   1748   1747   1749
-   702  31   1751   1750   1752
-   703  31   1754   1753   1755
-   704  31   1757   1756   1758
-   705  31   1760   1759   1761
-   706  31   1763   1762   1764
-   707  31   1766   1765   1767
-   708  31   1769   1768   1770
-   709  31   1772   1771   1773
-   710  31   1775   1774   1776
-   711  31   1778   1777   1779
-   712  31   1781   1780   1782
-   713  31   1784   1783   1785
-   714  31   1787   1786   1788
-   715  31   1790   1789   1791
-   716  31   1793   1792   1794
-   717  31   1796   1795   1797
-   718  31   1799   1798   1800
-   719  31   1802   1801   1803
-   720  31   1805   1804   1806
-   721  31   1808   1807   1809
-   722  31   1811   1810   1812
-   723  31   1814   1813   1815
-   724  31   1817   1816   1818
-   725  31   1820   1819   1821
-   726  31   1823   1822   1824
-   727  31   1826   1825   1827
-   728  31   1829   1828   1830
-   729  31   1832   1831   1833
-   730  31   1835   1834   1836
-   731  31   1838   1837   1839
-   732  31   1841   1840   1842
-   733  31   1844   1843   1845
-   734  31   1847   1846   1848
-   735  31   1850   1849   1851
-   736  31   1853   1852   1854
-   737  31   1856   1855   1857
-   738  31   1859   1858   1860
-   739  31   1862   1861   1863
-   740  31   1865   1864   1866
-   741  31   1868   1867   1869
-   742  31   1871   1870   1872
-   743  31   1874   1873   1875
-   744  31   1877   1876   1878
-   745  31   1880   1879   1881
-   746  31   1883   1882   1884
-   747  31   1886   1885   1887
-   748  31   1889   1888   1890
-   749  31   1892   1891   1893
-   750  31   1895   1894   1896
-   751  31   1898   1897   1899
-   752  31   1901   1900   1902
-   753  31   1904   1903   1905
-   754  31   1907   1906   1908
-   755  31   1910   1909   1911
-   756  31   1913   1912   1914
-   757  31   1916   1915   1917
-   758  31   1919   1918   1920
-   759  31   1922   1921   1923
-   760  31   1925   1924   1926
-   761  31   1928   1927   1929
-   762  31   1931   1930   1932
-   763  31   1934   1933   1935
-   764  31   1937   1936   1938
-   765  31   1940   1939   1941
-   766  31   1943   1942   1944
-   767  31   1946   1945   1947
-   768  31   1949   1948   1950
-   769  31   1952   1951   1953
-   770  31   1955   1954   1956
-   771  31   1958   1957   1959
-   772  31   1961   1960   1962
-   773  31   1964   1963   1965
-   774  31   1967   1966   1968
-   775  31   1970   1969   1971
-   776  31   1973   1972   1974
-   777  31   1976   1975   1977
-   778  31   1979   1978   1980
-   779  31   1982   1981   1983
-   780  31   1985   1984   1986
-   781  31   1988   1987   1989
-   782  31   1991   1990   1992
-   783  31   1994   1993   1995
-   784  31   1997   1996   1998
-   785  31   2000   1999   2001
-   786  31   2003   2002   2004
- 
-Dihedrals
- 
-     1   6      3      1      7      8
-     2   6      2      1      7     19
-     3   4      2      1      7      8
-     4   5      2      1      7      8
-     5   6      3      1      7     19
-     6   3      3      1      2      4
-     7   3      3      1      2      6
-     8   3      3      1      2      5
-     9   3      5      2      1      7
-    10   3      4      2      1      7
-    11   3      6      2      1      7
-    12   3     19      7      8     20
-    13   1      1      7      8      9
-    14   3      1      7      8     20
-    15   2      1      7      8     11
-    16   8      9      8     11     22
-    17   3      7      8      9     10
-    18   7      7      8      9     28
-    19   8      7      8     11     21
-    20   8      7      8     11     12
-    21   3      9      8      7     19
-    22   3     11      8      9     28
-    23   8      7      8     11     22
-    24   3     11      8      7     19
-    25  10      9      8     11     12
-    26   3     20      8      9     28
-    27   8      9      8     11     21
-    28   8     20      8     11     22
-    29   8     20      8     11     21
-    30   4      8      9     28     29
-    31   5      8      9     28     29
-    32   6     10      9     28     29
-    33  11     10      9      8     11
-    34   6     10      9     28     32
-    35   3     10      9      8     20
-    36   6      8      9     28     32
-    37   9      8     11     12     13
-    38   8     12     11      8     20
-    39   9      8     11     12     14
-    40  14     14     12     13     15
-    41  13     13     12     14     24
-    42   3     13     12     11     22
-    43  14     13     12     14     16
-    44   3     14     12     11     22
-    45   3     13     12     11     21
-    46  13     11     12     14     24
-    47  12     11     12     14     16
-    48   3     14     12     11     21
-    49  13     11     12     13     23
-    50  13     14     12     13     23
-    51  12     11     12     13     15
-    52  16     23     13     15     25
-    53  13     12     13     15     25
-    54  14     12     13     15     17
-    55  14     12     14     16     17
-    56  13     12     14     16     26
-    57  16     24     14     16     26
-    58  12     13     15     17     18
-    59  13     17     15     13     23
-    60  14     13     15     17     16
-    61  12     14     16     17     18
-    62  13     17     16     14     24
-    63  14     14     16     17     15
-    64  15     16     17     18     27
-    65  13     15     17     16     26
-    66  13     18     17     15     25
-    67  15     15     17     18     27
-    68  13     16     17     15     25
-    69  13     18     17     16     26
-    70   1      9     28     29     30
-    71   3     32     28     29     33
-    72   3      9     28     29     33
-    73   3      9     28     29     34
-    74   3     32     28     29     34
-    75   3     33     29     30     35
-    76   3     30     29     28     32
-    77   3     34     29     30     35
-    78   7     28     29     30     35
-    79   3     28     29     30     31
-    80   6     29     30     35     39
-    81   4     29     30     35     36
-    82   5     29     30     35     36
-    83   3     31     30     29     34
-    84   3     31     30     29     33
-    85   6     31     30     35     39
-    86   6     31     30     35     36
-    87   1     30     35     36     37
-    88   3     39     35     36     41
-    89   3     30     35     36     40
-    90   3     30     35     36     41
-    91   3     39     35     36     40
-    92   3     40     36     37     42
-    93   3     41     36     37     42
-    94   7     35     36     37     42
-    95   3     35     36     37     38
-    96   3     37     36     35     39
-    97   6     38     37     42     53
-    98   3     38     37     36     40
-    99   6     38     37     42     43
-   100   4     36     37     42     43
-   101   6     36     37     42     53
-   102   5     36     37     42     43
-   103   3     38     37     36     41
-   104   3     37     42     43     54
-   105   1     37     42     43     44
-   106   3     53     42     43     54
-   107   2     37     42     43     46
-   108  10     44     43     46     47
-   109   3     44     43     42     53
-   110   8     42     43     46     56
-   111   8     42     43     46     55
-   112   8     42     43     46     47
-   113   3     46     43     42     53
-   114   8     44     43     46     55
-   115   8     54     43     46     56
-   116   7     42     43     44     62
-   117   3     42     43     44     45
-   118   3     46     43     44     62
-   119   3     54     43     44     62
-   120   8     54     43     46     55
-   121   8     44     43     46     56
-   122   5     43     44     62     63
-   123   6     45     44     62     70
-   124   6     43     44     62     70
-   125   4     43     44     62     63
-   126  11     45     44     43     46
-   127   3     45     44     43     54
-   128   6     45     44     62     63
-   129   9     43     46     47     48
-   130   8     47     46     43     54
-   131   9     43     46     47     49
-   132   3     49     47     46     55
-   133  13     46     47     48     57
-   134  14     49     47     48     50
-   135   3     49     47     46     56
-   136  12     46     47     48     50
-   137  12     46     47     49     51
-   138  14     48     47     49     51
-   139  13     46     47     49     58
-   140   3     48     47     46     55
-   141   3     48     47     46     56
-   142  13     48     47     49     58
-   143  13     49     47     48     57
-   144  14     47     48     50     52
-   145  16     57     48     50     59
-   146  13     47     48     50     59
-   147  16     58     49     51     60
-   148  13     47     49     51     60
-   149  14     47     49     51     52
-   150  13     48     50     52     61
-   151  14     48     50     52     51
-   152  16     59     50     52     61
-   153  13     52     50     48     57
-   154  14     49     51     52     50
-   155  13     49     51     52     61
-   156  13     52     51     49     58
-   157  16     60     51     52     61
-   158  13     51     52     50     59
-   159  13     50     52     51     60
-   160   3     70     62     63     71
-   161   2     44     62     63     66
-   162   1     44     62     63     64
-   163   3     44     62     63     71
-   164   8     62     63     66     72
-   165   8     62     63     66     67
-   166   3     71     63     64     79
-   167   3     62     63     64     65
-   168   3     64     63     62     70
-   169   8     62     63     66     73
-   170   7     62     63     64     79
-   171   8     64     63     66     67
-   172   3     66     63     64     79
-   173   8     64     63     66     72
-   174   3     66     63     62     70
-   175   8     71     63     66     73
-   176   8     64     63     66     73
-   177   8     71     63     66     72
-   178   6     63     64     79     81
-   179   6     65     64     79     80
-   180   3     65     64     63     71
-   181   4     63     64     79     80
-   182   6     65     64     79     81
-   183   5     63     64     79     80
-   184  11     65     64     63     66
-   185   8     67     66     63     71
-   186  17     63     66     67     74
-   187  17     72     66     67     75
-   188  17     63     66     67     75
-   189  17     63     66     67     68
-   190  17     73     66     67     74
-   191  17     73     66     67     75
-   192  17     72     66     67     74
-   193  19     66     67     68     69
-   194  21     68     67     66     72
-   195  18     66     67     68     69
-   196  21     68     67     66     73
-   197  20     69     68     67     74
-   198  20     69     68     67     75
-   199  20     67     68     69     77
-   200  20     67     68     69     76
-   201  20     67     68     69     78
-   202   3     81     79     80     83
-   203   3     81     79     80     84
-   204   3     64     79     80     84
-   205   3     81     79     80     82
-   206   3     64     79     80     83
-   207   3     64     79     80     82
- 
-Impropers
- 
-     1   2      7      1      8     19
-     2   1      1      2      7      3
-     3   1      9      8     28     10
-     4   2     28      9     29     32
-     5   1     30     29     35     31
-     6   2     35     30     36     39
-     7   1     37     36     42     38
-     8   2     42     37     43     53
-     9   1     44     43     62     45
-    10   2     62     44     63     70
-    11   1     64     63     79     65
-    12   2     79     64     80     81
diff --git a/tools/replica/example/in.peptide b/tools/replica/example/in.peptide
index 5d321e34c3..ada6941af1 100644
--- a/tools/replica/example/in.peptide
+++ b/tools/replica/example/in.peptide
@@ -14,7 +14,7 @@ dihedral_style  charmm
 improper_style  harmonic
 kspace_style	pppm 0.0001
 
-read_data	    data.peptide
+read_data	    ../../../examples/peptide/data.peptide
 
 neighbor	    2.0 bin
 neigh_modify	delay 5
diff --git a/tools/replica/example/run.sh b/tools/replica/example/run.sh
index 419dc6625f..f190bf5dfa 100755
--- a/tools/replica/example/run.sh
+++ b/tools/replica/example/run.sh
@@ -1,10 +1,13 @@
 #!/bin/bash
 
 ## run REMD using LAMMPS
-#mpirun -np 16 ~/mysoftware/lammps/src/lmp_mpi -partition 16x1 -in in.peptide -log log.peptide
+mpirun -np 16 ~/mysoftware/lammps/src/lmp_mpi -partition 16x1 -in in.peptide -log log.peptide
 
 ## collect all energies from different replica logs
-#python parse_ene.py temps.txt log.peptide
+echo ; echo
+echo "Parsing energies from replica logs"
+python parse_ene.py temps.txt log.peptide
 
 ## run the reordering tool to get reordered trajectories @ 200 K, 276 K, 400 K
+echo ; echo
 mpirun -np 16 python ../reorder_remd_traj.py peptide -logfn log.peptide -tfn temps.txt -ns 10 -nw 20 -np 1000 -ot 200 276 400 -logw -e ene.peptide -od ./output
diff --git a/tools/replica/example/runlog.05Sep19 b/tools/replica/example/runlog.05Sep19
new file mode 100644
index 0000000000..b4eeafdc9e
--- /dev/null
+++ b/tools/replica/example/runlog.05Sep19
@@ -0,0 +1,249 @@
+LAMMPS (7 Aug 2019)
+Running on 16 partitions of processors
+Setting up tempering ...
+Step T0 T1 T2 T3 T4 T5 T6 T7 T8 T9 T10 T11 T12 T13 T14 T15
+0 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+10 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+20 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+30 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+40 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+50 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+60 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+70 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
+80 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+90 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+100 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+110 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+120 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+130 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+140 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+150 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+160 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+170 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+180 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+190 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+200 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+210 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+220 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+230 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+240 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+250 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+260 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+270 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
+280 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+290 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+300 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+310 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+320 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+330 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
+340 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+350 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
+360 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+370 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
+380 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+390 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
+400 5 7 3 9 1 11 0 13 2 15 4 14 6 12 8 10
+410 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
+420 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+430 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+440 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+450 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+460 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+470 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+480 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+490 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+500 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+510 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+520 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+530 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+540 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+550 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+560 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+570 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+580 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+590 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+600 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+610 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+620 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+630 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+640 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+650 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+660 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+670 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+680 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+690 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+700 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+710 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+720 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+730 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+740 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+750 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+760 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+770 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+780 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+790 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+800 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+810 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+820 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+830 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+840 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+850 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+860 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+870 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+880 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+890 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+900 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+910 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+920 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+930 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+940 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+950 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+960 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+970 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+980 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+990 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1010 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1020 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1030 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+1040 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+1050 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+1060 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+1070 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+1080 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+1090 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+1100 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+1110 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+1120 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1130 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1140 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1150 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1160 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1170 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+1180 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+1190 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+1200 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1210 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1220 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1230 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+1240 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1250 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1260 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1270 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1280 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1290 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1300 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1310 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1320 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1330 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1340 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1350 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1360 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1370 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1380 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1390 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1400 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1410 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
+1420 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1430 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
+1440 8 6 10 4 12 2 14 0 15 1 13 3 11 5 9 7
+1450 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
+1460 8 6 10 4 12 2 14 0 15 1 13 3 11 5 9 7
+1470 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
+1480 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1490 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1500 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1510 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1520 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1530 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1540 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1550 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1560 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1570 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1580 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1590 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1600 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1610 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1620 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1630 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1640 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1650 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
+1660 8 6 10 4 12 2 14 0 15 1 13 3 11 5 9 7
+1670 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
+1680 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1690 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1700 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1710 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1720 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1730 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1740 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1750 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1760 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1770 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1780 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1790 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1800 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1810 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1820 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1830 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1840 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1850 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1860 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1870 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1880 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1890 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1900 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1910 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1920 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1930 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1940 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1950 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+1960 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+1970 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+1980 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+1990 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+2000 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+
+
+Parsing energies from replica logs
+
+
+Getting frames from all replicas at temperature:
+200.00 K
+209.00 K
+219.00 K
+230.00 K
+241.00 K
+252.00 K
+264.00 K
+276.00 K
+289.00 K
+303.00 K
+317.00 K
+332.00 K
+348.00 K
+365.00 K
+382.00 K
+400.00 K
+
+Releasing 13 excess procs
+Writing buffer to file
+
+Running pymbar...
+K (total states) = 16, total samples = 800
+N_k = 
+[50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50]
+There are 16 states with samples.
+Initializing free energies to zero.
+Initial dimensionless free energies with method zeros
+f_k = 
+[0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.]
+Final dimensionless free energies
+f_k = 
+[    0.           889.75988663  1792.61111609  2695.06980154
+  3515.14636632  4263.62894529  5009.01862104  5689.59180324
+  6363.10021193  7023.7847743   7626.11234062  8215.09228661
+  8787.37318432  9340.44739436  9844.29510404 10331.10090589]
+MBAR initialization complete.
+
+Extracting log-weights...
diff --git a/tools/replica/reorder_remd_traj.py b/tools/replica/reorder_remd_traj.py
index 6d40b69ec4..c8c467ffe0 100644
--- a/tools/replica/reorder_remd_traj.py
+++ b/tools/replica/reorder_remd_traj.py
@@ -43,7 +43,7 @@ from scipy.special import logsumexp
 from mpi4py import MPI
 
 from tqdm import tqdm, trange
-import gzip
+import gzip, bz2
 try:
     # python-2
     from StringIO import StringIO as IOBuffer

From e40a710f04567c4d9aef748814c991f0c9d7d021 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Fri, 6 Sep 2019 01:38:17 -0600
Subject: [PATCH 732/760] comm_modify docs tweak

comm_modify cutoff usage clarification, when using restart files
---
 doc/src/comm_modify.txt | 9 +++++----
 1 file changed, 5 insertions(+), 4 deletions(-)

diff --git a/doc/src/comm_modify.txt b/doc/src/comm_modify.txt
index 5f03636c1d..9a792f6cc6 100644
--- a/doc/src/comm_modify.txt
+++ b/doc/src/comm_modify.txt
@@ -40,11 +40,12 @@ coordinates and other properties are exchanged between neighboring
 processors and stored as properties of ghost atoms.
 
 NOTE: These options apply to the currently defined comm style.  When
-you specify a "comm_style"_comm_style.html command, all communication
-settings are restored to their default values, including those
+you specify a "comm_style"_comm_style.html or
+"read_restart"_read_restart.html command, all communication settings
+are restored to their default or stored values, including those
 previously reset by a comm_modify command.  Thus if your input script
-specifies a comm_style command, you should use the comm_modify command
-after it.
+specifies a comm_style or read_restart command, you should use the
+comm_modify command after it.
 
 The {mode} keyword determines whether a single or multiple cutoff
 distances are used to determine which atoms to communicate.

From 82423ff4e09c50ec49ad81d21d5bc2efb27ee141 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 6 Sep 2019 13:25:31 -0400
Subject: [PATCH 733/760] re-add link to data.peptide file, which got deleted
 somehow

---
 tools/replica/example/data.peptide | 1 +
 1 file changed, 1 insertion(+)
 create mode 120000 tools/replica/example/data.peptide

diff --git a/tools/replica/example/data.peptide b/tools/replica/example/data.peptide
new file mode 120000
index 0000000000..f523fc92c1
--- /dev/null
+++ b/tools/replica/example/data.peptide
@@ -0,0 +1 @@
+../../../examples/peptide/data.peptide
\ No newline at end of file

From ce02cb58a58787f91f3d2a5304b77c88c33ea5fa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 6 Sep 2019 13:37:49 -0400
Subject: [PATCH 734/760] replace explicit potential files with links to the
 potentials folder

---
 bench/POTENTIALS/CH.airebo      | 37593 +-------------------------
 bench/POTENTIALS/CdTe.bop.table |  4834 +---
 bench/POTENTIALS/Cu_u3.eam      |   306 +-
 bench/POTENTIALS/Ni.adp         | 43008 +-----------------------------
 4 files changed, 4 insertions(+), 85737 deletions(-)
 mode change 100644 => 120000 bench/POTENTIALS/CH.airebo
 mode change 100644 => 120000 bench/POTENTIALS/CdTe.bop.table
 mode change 100644 => 120000 bench/POTENTIALS/Cu_u3.eam
 mode change 100644 => 120000 bench/POTENTIALS/Ni.adp

diff --git a/bench/POTENTIALS/CH.airebo b/bench/POTENTIALS/CH.airebo
deleted file mode 100644
index 3be02a9d8c..0000000000
--- a/bench/POTENTIALS/CH.airebo
+++ /dev/null
@@ -1,37592 +0,0 @@
-# AI-REBO Brenner/Stuart potential
-# need to cite the appropriate papers here
-
-1.7	     rcmin_CC 
-1.3	     rcmin_CH 
-1.1	     rcmin_HH 
-2.0	     rcmax_CC 
-1.8	     rcmax_CH 
-1.7	     rcmax_HH 
-2.0	     rcmaxp_CC 
-1.6	     rcmaxp_CH 
-1.7	     rcmaxp_HH 
-0.1	     smin 
-2.0	     Nmin 
-3.0	     Nmax 
-3.2	     NCmin 
-3.7	     NCmax 
-0.31346	     Q_CC 
-0.340776     Q_CH 
-0.370471     Q_HH 
-4.7465391    alpha_CC 
-4.1025498    alpha_CH 
-3.5362986    alpha_HH 
-10953.544    A_CC 
-149.94099    A_CH 
-32.817356    A_HH 
-12388.792    BIJc_CC1 
-17.567065    BIJc_CC2 
-30.714932    BIJc_CC3 
-32.355187    BIJc_CH1 
-0.0	     BIJc_CH2 
-0.0	     BIJc_CH3 
-29.632593    BIJc_HH1 
-0.0	     BIJc_HH2 
-0.0	     BIJc_HH3 
-4.7204523    Beta_CC1 
-1.4332132    Beta_CC2 
-1.3826913    Beta_CC3 
-1.4344581    Beta_CH1 
-0.0	     Beta_CH2 
-0.0	     Beta_CH3 
-1.7158922    Beta_HH1 
-0.0	     Beta_HH2 
-0.0	     Beta_HH3 
-0.0	     rho_CC 
-1.09	     rho_CH 
-0.7415887    rho_HH 
-3.4	     rcLJmin_CC 
-3.025	     rcLJmin_CH 
-2.65	     rcLJmin_HH 
-3.816370964  rcLJmax_CC 
-3.395447696  rcLJmax_CH 
-2.974524428  rcLJmax_HH 
-0.77	     bLJmin_CC 
-0.75	     bLJmin_CH 
-0.32	     bLJmin_HH 
-0.81	     bLJmax_CC 
-0.9	     bLJmax_CH 
-0.42	     bLJmax_HH 
-0.00284	     epsilon_CC 
-0.0020639767 epsilon_CH 
-0.0015	     epsilon_HH 
-3.4	     sigma_CC 
-3.025	     sigma_CH 
-2.65	     sigma_HH 
-0.3079	     epsilonT_CCCC 
-0.1787	     epsilonT_CCCH 
-0.125	     epsilonT_HCCH 
-
-# gC1 and gC2
-
-5
--1.0  
--0.6666666667 
--0.5 
--0.3333333333  
-1.0
-
-        0.2816950000
-        1.0627430000
-        2.1363075000
-        2.5334145000
-        1.5544035000
-        0.3862485000
-        0.2827390000
-        1.0718770000
-        2.1681365000
-        2.5885710000
-        1.6019100000
-        0.4025160000
-        0.6900250000
-        5.4601600000
-       23.0108000000
-       54.9086400000
-       68.6124000000
-       34.7051520000
-        0.2718560918
-        0.4892740137
-       -0.4328177539
-       -0.5616817383
-        1.2708702246
-       -0.0375008379
-
-        0.2816950000
-        1.0627430000
-        2.1363075000
-        2.5334145000
-        1.5544035000
-        0.3862485000
-        0.2827390000
-        1.0718770000
-        2.1681365000
-        2.5885710000
-        1.6019100000
-        0.4025160000
-        0.6900250000
-        5.4601600000
-       23.0108000000
-       54.9086400000
-       68.6124000000
-       34.7051520000
-        0.3754514434
-        1.4072691309
-        2.2551320117
-        2.0288747461
-        1.4269207324
-        0.5063519355
-
-# gH
-
-4
--1.0
--0.8333333333 
--0.5 
-1.0
-
-      270.4568000026
-     1549.6358000143
-     3781.7719000316
-     4582.1544000348
-     2721.4308000191
-      630.6336000042
-       16.9534406250
-      -21.0823875000
-     -102.4683000000
-     -210.6432299999
-     -229.8471299999
-      -94.9946400000
-       19.0650249321
-        2.0177562840
-       -2.5664219198
-        3.2913322346
-       -2.6535615062
-        0.8376699753
-
-# pCC
-
-4
-0.0
-4.0 
-0.0
-4.0
-
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-       -0.0986400000
-        0.0657600000
-        0.0000000000
-        0.0000000000
-        0.0657600000
-       -0.0438400000
-       -0.0025000000
-        0.0060000000
-       -0.0045000000
-        0.0010000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.2339100000
-       -0.6402960000
-        0.4802220000
-       -0.1067160000
-       -0.1559400000
-        0.4268640000
-       -0.3201480000
-        0.0711440000
-        0.4650000000
-       -0.5985000000
-        0.2493750000
-       -0.0332500000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-       -1.9074060000
-        2.4787080000
-       -1.0327950000
-        0.1377060000
-        1.2716040000
-       -1.6524720000
-        0.6885300000
-       -0.0918040000
-       -1.2900000000
-        1.1610000000
-       -0.3386250000
-        0.0322500000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        3.8700000000
-       -3.4830000000
-        1.0158750000
-       -0.0967500000
-       -2.5800000000
-        2.3220000000
-       -0.6772500000
-        0.0645000000
-       -0.1380150000
-        0.0000000000
-        0.5932650000
-       -0.3955100000
-        0.3312360000
-        0.0000000000
-       -1.5027480000
-        1.0018320000
-       -0.2484270000
-        0.0000000000
-        1.1270610000
-       -0.7513740000
-        0.0552060000
-        0.0000000000
-       -0.2504580000
-        0.1669720000
-       -0.3654800000
-        1.0205280000
-       -0.7653960000
-        0.1700880000
-        1.0582800000
-       -2.9471040000
-        2.2103280000
-       -0.4911840000
-       -0.7937100000
-        2.2103280000
-       -1.6577460000
-        0.3683880000
-        0.1763800000
-       -0.4911840000
-        0.3683880000
-       -0.0818640000
-        0.6832080000
-       -0.9109440000
-        0.3795600000
-       -0.0506080000
-       -2.0496240000
-        2.7328320000
-       -1.1386800000
-        0.1518240000
-        1.5372180000
-       -2.0496240000
-        0.8540100000
-       -0.1138680000
-       -0.3416040000
-        0.4554720000
-       -0.1897800000
-        0.0253040000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.7452810000
-        0.0000000000
-       -2.4934230000
-        1.6622820000
-       -0.9937080000
-        0.0000000000
-        3.3245640000
-       -2.2163760000
-        0.4140450000
-        0.0000000000
-       -1.3852350000
-        0.9234900000
-       -0.0552060000
-        0.0000000000
-        0.1846980000
-       -0.1231320000
-        0.3434400000
-       -1.0303200000
-        0.7727400000
-       -0.1717200000
-       -0.4579200000
-        1.3737600000
-       -1.0303200000
-        0.2289600000
-        0.1908000000
-       -0.5724000000
-        0.4293000000
-       -0.0954000000
-       -0.0254400000
-        0.0763200000
-       -0.0572400000
-        0.0127200000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
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diff --git a/bench/POTENTIALS/CH.airebo b/bench/POTENTIALS/CH.airebo
new file mode 120000
index 0000000000..60249102a5
--- /dev/null
+++ b/bench/POTENTIALS/CH.airebo
@@ -0,0 +1 @@
+../../potentials/CH.airebo
\ No newline at end of file
diff --git a/bench/POTENTIALS/CdTe.bop.table b/bench/POTENTIALS/CdTe.bop.table
deleted file mode 100644
index 83f1c2b750..0000000000
--- a/bench/POTENTIALS/CdTe.bop.table
+++ /dev/null
@@ -1,4833 +0,0 @@
-### DATE: 2012-06-25 CONTRIBUTOR: Don Ward, donward@sandia.gov CITATION: Ward, Zhou, Wong, Doty, and Zimmerman, Phys Rev B, 85, 115206 (2012)
-   2
-   48  0.11241180E+03 Cd
-   52  0.12760300E+03 Te
- 2000 2000
-  0.10E-04  0.10E-04  0.10E-04  0.10E-04  0.10E-04  0.10E-02  0.10E-04
-  0.42000000E+00
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-  0.49000000E+01
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-  0.00000000E+00  0.00000000E+00
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-  0.10000000E+01
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diff --git a/bench/POTENTIALS/CdTe.bop.table b/bench/POTENTIALS/CdTe.bop.table
new file mode 120000
index 0000000000..8083830292
--- /dev/null
+++ b/bench/POTENTIALS/CdTe.bop.table
@@ -0,0 +1 @@
+../../potentials/CdTe.bop.table
\ No newline at end of file
diff --git a/bench/POTENTIALS/Cu_u3.eam b/bench/POTENTIALS/Cu_u3.eam
deleted file mode 100644
index 3a9fd413ca..0000000000
--- a/bench/POTENTIALS/Cu_u3.eam
+++ /dev/null
@@ -1,305 +0,0 @@
-Cu functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
-   29     63.550         3.6150    FCC
-  500  5.0100200400801306e-04  500  1.0000000000000009e-02  4.9499999999999886e+00
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-  4.2812043923464138e-01  4.0511048870905242e-01  3.8326339142174781e-01  3.6253379771729577e-01  3.4287677583286325e-01
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-  2.4502968839369110e-01  2.3168512174254197e-01  2.1908328186436687e-01  2.0718780752542632e-01  1.9596356233750800e-01
-  1.8537665001230508e-01  1.7539442196444632e-01  1.6598547811304609e-01  1.5711966166996927e-01  1.4876804864444715e-01
-  1.4090293273673637e-01  1.3349780623990259e-01  1.2652733751724909e-01  1.1996734557434463e-01  1.1379477219856060e-01
-  1.0798765209582406e-01  1.0252508141368288e-01  9.7387185001678311e-02  9.2555082724584015e-02  8.8010855111109620e-02
-  8.3737508589961873e-02  7.9718940536826377e-02  7.5939904329596963e-02  7.2385974585237101e-02  6.9043512729294765e-02
-  6.5899633029043336e-02  6.2942169202580001e-02  6.0159641699440547e-02  5.7541225732930634e-02  5.5076720130546430e-02
-  5.2756517056398833e-02  5.0571572648238083e-02  4.8513378601664936e-02  4.6573934725081756e-02  4.4745722480991068e-02
-  4.3021679522073253e-02  4.1395175224364866e-02  3.9859987214311721e-02  3.8410278881708670e-02  3.7040577866510604e-02
-  3.5745755503880039e-02  3.4521007208912380e-02  3.3361833779917971e-02  3.2264023597108116e-02  3.1223635691821294e-02
-  3.0236983660070216e-02  2.9300620393215571e-02  2.8411323597772320e-02  2.7566082075896281e-02  2.6762082737777249e-02
-  2.5996698317105604e-02  2.5267475760840985e-02  2.4572125264713973e-02  2.3908509926274246e-02  2.3274635987705516e-02
-  2.2668643641204911e-02  2.2088798370316409e-02  2.1533482801290083e-02  2.1001189039288493e-02  2.0490511464994254e-02
-  2.0000139967999431e-02  1.9528853594166895e-02  1.9075514584991349e-02  1.8639062787818239e-02  1.8218510416650235e-02
-  1.7812937144080498e-02  1.7421485505751177e-02  1.7043356599549031e-02  1.6677806062561751e-02  1.6324140309613155e-02
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-  1.4418444610242331e-02  1.4132134584901757e-02  1.3853612084676337e-02  1.3582507369821917e-02  1.3318475216818060e-02
-  1.3061193172097418e-02  1.2810359927147186e-02  1.2565693807050415e-02  1.2326931365025051e-02  1.2093826075940506e-02
-  1.1866147122233661e-02  1.1643678266026136e-02  1.1426216801644407e-02  1.1213572583084475e-02  1.1005567121320226e-02
-  1.0802032746662471e-02  1.0602811831688208e-02  1.0407756070544782e-02  1.0216725810699157e-02  1.0029589433467268e-02
-  9.8462227798860602e-03  9.6665086187306404e-03  9.4903361536790021e-03  9.3176005668363371e-03  9.1482025960089031e-03
-  8.9820481433065535e-03  8.8190479128032462e-03  8.6591170751522117e-03  8.5021749571883021e-03  8.3481447546937537e-03
-  8.1969532666261724e-03  8.0485306492223962e-03  7.9028101885199598e-03  7.7597280899136256e-03  7.6192232834934315e-03
-  7.4812372439735375e-03  7.3457138241272979e-03  7.2125991007052359e-03  7.0818412319012813e-03  6.9533903254870300e-03
-  6.8271983168139705e-03  6.7032188559211503e-03  6.5814072030662141e-03  6.4617201320263939e-03  6.3441158405819764e-03
-  6.2285538676237207e-03  6.1149950163802147e-03  6.0034012832899109e-03  5.8937357920846312e-03  5.7859627326801166e-03
-  5.6800473044990030e-03  5.5759556638887986e-03  5.4736548753111791e-03  5.3731128660109428e-03  5.2742983838981461e-03
-  5.1771809583849582e-03  5.0817308639591330e-03  4.9879190862693046e-03  4.8957172905357560e-03  4.8050977921015592e-03
-  4.7160335289582467e-03  4.6284980360953021e-03  4.5424654215287241e-03  4.4579103438822931e-03  4.3748079913988880e-03
-  4.2931340622749670e-03  4.2128647462132407e-03  4.1339767071033873e-03  4.0564470667446839e-03  3.9802533895282599e-03
-  3.9053736680121076e-03  3.8317863093158128e-03  3.7594701222811860e-03  3.6884043053326127e-03  3.6185684349951674e-03
-  3.5499424550168301e-03  3.4825066660512660e-03  3.4162417158645347e-03  3.3511285900229004e-03  3.2871486030347646e-03
-  3.2242833899080170e-03  3.1625148980992668e-03  3.1018253798278661e-03  3.0421973847258310e-03  2.9836137528083811e-03
-  2.9260576077371064e-03  2.8695123503632708e-03  2.8139616525287708e-03  2.7593894511106498e-03  2.7057799422959966e-03
-  2.6531175760685227e-03  2.6013870509009052e-03  2.5505733086344240e-03  2.5006615295404683e-03  2.4516371275501436e-03
-  2.4034857456453340e-03  2.3561932514012535e-03  2.3097457326723414e-03  2.2641294934160616e-03  2.2193310496436136e-03
-  2.1753371254977782e-03  2.1321346494441173e-03  2.0897107505768314e-03  2.0480527550303662e-03  2.0071481824917164e-03
-  1.9669847428123305e-03  1.9275503327108034e-03  1.8888330325659355e-03  1.8508211032951805e-03  1.8135029833145980e-03
-  1.7768672855772646e-03  1.7409027946878666e-03  1.7055984640891586e-03  1.6709434133182904e-03  1.6369269253308227e-03
-  1.6035384438881917e-03  1.5707675710093030e-03  1.5386040644797400e-03  1.5070378354209296e-03  1.4760589459142243e-03
-  1.4456576066784674e-03  1.4158241748004133e-03  1.3865491515145517e-03  1.3578231800324136e-03  1.3296370434173130e-03
-  1.3019816625059188e-03  1.2748480938728074e-03  1.2482275278369870e-03  1.2221112865106742e-03  1.1964908218862064e-03
-  1.1713577139624703e-03  1.1467036689077198e-03  1.1225205172586891e-03  1.0988002121543120e-03  1.0755348276031765e-03
-  1.0527165567835728e-03  1.0303377103750150e-03  1.0083907149206553e-03  9.8686811121878604e-04  9.6576255274356815e-04
-  9.4506680409354657e-04  9.2477373946662708e-04  9.0487634116191706e-04  8.8536769810608137e-04  8.6624100440530968e-04
-  8.4748955791986991e-04  8.2910675886310736e-04  8.1108610842155551e-04  7.9342120739794852e-04  7.7610575487466887e-04
-  7.5913354689786591e-04  7.4249847518158968e-04  7.2619452583109687e-04  7.1021577808524222e-04  6.9455640307671332e-04
-  6.7921066261025093e-04  6.6417290795844214e-04  6.4943757867335500e-04  6.3499920141575628e-04  6.2085238879914031e-04
-  6.0699183824991856e-04  5.9341233088238896e-04  5.8010873038847818e-04  5.6707598194186137e-04  5.5430911111587280e-04
-  5.4180322281523891e-04  5.2955350022104025e-04  5.1755520374872563e-04  5.0580367001857793e-04  4.9429431083891986e-04
-  4.8302261220136561e-04  4.7198413328763435e-04  4.6117450548847222e-04  4.5058943143359842e-04  4.4022468403297037e-04
-  4.3007610552883886e-04  4.2013960655883260e-04  4.1041116522908330e-04  4.0088682619821882e-04  3.9156269977118005e-04
-  3.8243496100300207e-04  3.7349984881274514e-04  3.6475366510662147e-04  3.5619277391102898e-04  3.4781360051482253e-04
-  3.3961263062063513e-04  3.3158640950565685e-04  3.2373154119109092e-04  3.1604468762060252e-04  3.0852256784754707e-04
-  3.0116195723081836e-04  2.9395968663908575e-04  2.8691264166377101e-04  2.8001776184017647e-04  2.7327203987681688e-04
-  2.6667252089326854e-04  2.6021630166557681e-04  2.5390052988028163e-04  2.4772240339593181e-04  2.4167916951265550e-04
-  2.3576812424967210e-04  2.2998661163024531e-04  2.2433202297460642e-04  2.1880179620031078e-04  2.1339341513026532e-04
-  2.0810440880823181e-04  2.0293235082175821e-04  1.9787485863260665e-04  1.9292959291436311e-04  1.8809425689761319e-04
-  1.8336659572205580e-04  1.7874439579616125e-04  1.7422548416372047e-04  1.6980772787763936e-04  1.6548903338088530e-04
-  1.6126734589430591e-04  1.5714064881157744e-04  1.5310696310104604e-04  1.4916434671449329e-04  1.4531089400280153e-04
-  1.4154473513841234e-04  1.3786403554466153e-04  1.3426699533172857e-04  1.3075184873951283e-04  1.2731686358694039e-04
-  1.2396034072819674e-04  1.2068061351527565e-04  1.1747604726729168e-04  1.1434503874632306e-04  1.1128601563955686e-04
-  1.0829743604811193e-04  1.0537778798212988e-04  1.0252558886227753e-04  9.9739385027582898e-05  9.7017751249615057e-05
-  9.4359290252773662e-05  9.1762632240957511e-05  8.9226434430383569e-05  8.6749380588361721e-05  8.4330180578390864e-05
-  8.1967569911181246e-05  7.9660309301724484e-05  7.7407184232279429e-05  7.5207004521348451e-05  7.3058603898526649e-05
-  7.0960839585107720e-05  6.8912591880629977e-05  6.6912763755002085e-05  6.4960280446513426e-05  6.3054089065330086e-05
-  6.1193158202771814e-05  5.9376477546041213e-05  5.7603057498502742e-05  5.5871928805544500e-05  5.4182142185708361e-05
-  5.2532767967318744e-05  5.0922895730446966e-05  4.9351633954125953e-05  4.7818109668823321e-05  4.6321468114150300e-05
-  4.4860872401664663e-05  4.3435503182825573e-05  4.2044558321957873e-05  4.0687252574273750e-05  3.9362817268785450e-05
-  3.8070499996214428e-05  3.6809564301621984e-05  3.5579289382025496e-05  3.4378969788611451e-05  3.3207915133769052e-05
-  3.2065449802711312e-05  3.0950912669766876e-05  2.9863656819185611e-05  2.8803049270468119e-05  2.7768470708167169e-05
-  2.6759315216115260e-05  2.5774990015931323e-05  2.4814915209964844e-05  2.3878523528387922e-05  2.2965260080560611e-05
-  2.2074582110528148e-05  2.1205958756658535e-05  2.0358870815317476e-05  1.9532810508535560e-05  1.8727281255713447e-05
-  1.7941797449145505e-05  1.7175884233475961e-05  1.6429077288930018e-05  1.5700922618341645e-05  1.4990976337865471e-05
-  1.4298804471386687e-05  1.3623982748522034e-05  1.2966096406226424e-05  1.2324739993882115e-05  1.1699517181902770e-05
-  1.1090040573734860e-05  1.0495931521266495e-05  9.9168199435395021e-06  9.3523441487842465e-06  8.8021506596591475e-06
-  8.2658940417265321e-06  7.7432367350197678e-06  7.2338488887770244e-06  6.7374081991923703e-06  6.2535997501888662e-06
-  5.7821158571569505e-06  5.3226559136389283e-06  4.8749262408651290e-06  4.4386399401326240e-06  4.0135167480073166e-06
-  3.5992828942305738e-06  3.1956709623667747e-06  2.8024197531120341e-06  2.4192741502208947e-06  2.0459849890155880e-06
-  1.6823089274468580e-06  1.3280083196495871e-06  9.8285109196557868e-07  6.4661062138351467e-07  3.1906561636122974e-07
-  0.                      0.                      0.                      0.                      0.
-
-
diff --git a/bench/POTENTIALS/Cu_u3.eam b/bench/POTENTIALS/Cu_u3.eam
new file mode 120000
index 0000000000..892d592f81
--- /dev/null
+++ b/bench/POTENTIALS/Cu_u3.eam
@@ -0,0 +1 @@
+../../potentials/Cu_u3.eam
\ No newline at end of file
diff --git a/bench/POTENTIALS/Ni.adp b/bench/POTENTIALS/Ni.adp
deleted file mode 100644
index 7cc301c678..0000000000
--- a/bench/POTENTIALS/Ni.adp
+++ /dev/null
@@ -1,43007 +0,0 @@
-Nickel ADP potential: Mishin et al. Acta Mater 2005 pp 4029  
-Data below r=1.5 A is extrapolated 
-F(rho) data not extrapolated 
-1 Ni 
-3001 9.7054386687161695E-04 10000 5.1685168516851690E-04 5.1680000000000001E+00 
-28 58.690000 3.520000 bcc 
-0.0000000000000000E+00 
--3.0290737299999999E-02 
--5.0634721479999999E-02 
--6.9797312240000006E-02 
--8.8564051170000005E-02 
--1.0717802630000001E-01 
--1.2573466940000000E-01 
--1.4427463460000001E-01 
--1.6281478960000001E-01 
--1.8136070720000000E-01 
--1.9991233659999999E-01 
--2.1846679510000000E-01 
--2.3701981929999999E-01 
--2.5556654820000002E-01 
--2.7410195389999997E-01 
--2.9262107840000001E-01 
--3.1111916309999998E-01 
--3.2959171329999998E-01 
--3.4803452779999999E-01 
--3.6644370580000002E-01 
--3.8481564250000000E-01 
--4.0314701679999998E-01 
--4.2143477629999998E-01 
--4.3967611990000000E-01 
--4.5786848019999998E-01 
--4.7600950640000000E-01 
--4.9409704809999999E-01 
--5.1212913940000004E-01 
--5.3010398489999999E-01 
--5.4801994549999999E-01 
--5.6587552679999997E-01 
--5.8366936719999996E-01 
--6.0140022810000004E-01 
--6.1906698350000000E-01 
--6.3666861190000001E-01 
--6.5420418790000001E-01 
--6.7167287529999997E-01 
--6.8907391990000000E-01 
--7.0640664360000005E-01 
--7.2367043900000005E-01 
--7.4086476369999998E-01 
--7.5798913580000005E-01 
--7.7504312980000001E-01 
--7.9202637200000003E-01 
--8.0893853729999998E-01 
--8.2577934590000002E-01 
--8.4254855930000006E-01 
--8.5924597840000005E-01 
--8.7587144029999997E-01 
--8.9242481610000002E-01 
--9.0890600820000000E-01 
--9.2531494839999995E-01 
--9.4165159590000003E-01 
--9.5791593580000001E-01 
--9.7410797689999995E-01 
--9.9022775019999998E-01 
--1.0062753080000000E+00 
--1.0222507210000000E+00 
--1.0381540800000000E+00 
--1.0539854900000001E+00 
--1.0697450749999999E+00 
--1.0854329720000000E+00 
--1.1010493330000000E+00 
--1.1165943210000000E+00 
--1.1320681130000001E+00 
--1.1474708970000000E+00 
--1.1628028710000000E+00 
--1.1780642440000000E+00 
--1.1932552329999999E+00 
--1.2083760649999999E+00 
--1.2234269739999999E+00 
--1.2384082009999999E+00 
--1.2533199970000000E+00 
--1.2681626150000000E+00 
--1.2829363170000001E+00 
--1.2976413720000000E+00 
--1.3122780510000001E+00 
--1.3268466230000000E+00 
--1.3413473300000001E+00 
--1.3557803710000000E+00 
--1.3701459140000001E+00 
--1.3844440910000000E+00 
--1.3986750180000000E+00 
--1.4128387830000000E+00 
--1.4269354599999999E+00 
--1.4409651070000000E+00 
--1.4549277709999999E+00 
--1.4688234890000000E+00 
--1.4826522929999999E+00 
--1.4964142090000001E+00 
--1.5101092580000000E+00 
--1.5237374640000001E+00 
--1.5372988460000001E+00 
--1.5507934280000000E+00 
--1.5642212350000000E+00 
--1.5775822930000001E+00 
--1.5908766360000000E+00 
--1.6041043010000000E+00 
--1.6172653290000001E+00 
--1.6303597679999999E+00 
--1.6433876740000000E+00 
--1.6563491070000000E+00 
--1.6692441370000000E+00 
--1.6820728410000001E+00 
--1.6948353009999999E+00 
--1.7075316100000000E+00 
--1.7201618670000001E+00 
--1.7327261800000000E+00 
--1.7452246659999999E+00 
--1.7576574469999999E+00 
--1.7700246570000000E+00 
--1.7823264360000000E+00 
--1.7945629320000001E+00 
--1.8067343020000000E+00 
--1.8188407110000000E+00 
--1.8308823310000000E+00 
--1.8428593400000000E+00 
--1.8547719279999999E+00 
--1.8666202890000001E+00 
--1.8784046260000000E+00 
--1.8901251480000001E+00 
--1.9017820710000000E+00 
--1.9133756200000001E+00 
--1.9249060240000000E+00 
--1.9363735179999999E+00 
--1.9477783479999999E+00 
--1.9591207589999999E+00 
--1.9704010100000000E+00 
--1.9816193580000001E+00 
--1.9927760720000001E+00 
--2.0038714230000001E+00 
--2.0149056879999998E+00 
--2.0258791480000000E+00 
--2.0367920900000001E+00 
--2.0476448060000001E+00 
--2.0584375929999998E+00 
--2.0691707490000000E+00 
--2.0798445810000001E+00 
--2.0904593960000000E+00 
--2.1010155089999998E+00 
--2.1115132330000002E+00 
--2.1219528880000000E+00 
--2.1323347990000001E+00 
--2.1426592900000001E+00 
--2.1529266909999998E+00 
--2.1631373350000000E+00 
--2.1732915560000001E+00 
--2.1833896920000000E+00 
--2.1934320820000002E+00 
--2.2034190680000001E+00 
--2.2133509960000000E+00 
--2.2232282099999998E+00 
--2.2330510609999998E+00 
--2.2428198970000000E+00 
--2.2525350720000001E+00 
--2.2621969370000001E+00 
--2.2718058490000002E+00 
--2.2813621629999998E+00 
--2.2908662350000002E+00 
--2.3003184260000000E+00 
--2.3097190940000001E+00 
--2.3190685990000000E+00 
--2.3283673029999998E+00 
--2.3376155679999999E+00 
--2.3468137560000000E+00 
--2.3559622290000002E+00 
--2.3650613510000000E+00 
--2.3741114859999999E+00 
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--2.0645625195013861E-06 
--2.0388681199634696E-06 
--2.0134114899782791E-06 
--1.9881912094105480E-06 
--1.9632058632865956E-06 
--1.9384540395867863E-06 
--1.9139343215371463E-06 
--1.8896452849748733E-06 
--1.8655855097338336E-06 
--1.8417535959273677E-06 
--1.8181481495370905E-06 
--1.7947677811847727E-06 
--1.7716111050021898E-06 
--1.7486767315758273E-06 
--1.7259632641969847E-06 
--1.7034693086141731E-06 
--1.6811934901878145E-06 
--1.6591344415955235E-06 
--1.6372907991074374E-06 
--1.6156612025126838E-06 
--1.5942442895407136E-06 
--1.5730386920885780E-06 
--1.5520430432410307E-06 
--1.5312559932380925E-06 
--1.5106762006636199E-06 
--1.4903023276545274E-06 
--1.4701330407884345E-06 
--1.4501670054594114E-06 
--1.4304028818942998E-06 
--1.4108393305368447E-06 
--1.3914750269451062E-06 
--1.3723086561963639E-06 
--1.3533389066526077E-06 
--1.3345644718321278E-06 
--1.3159840447725588E-06 
--1.2975963139911837E-06 
--1.2793999675025525E-06 
--1.2613937067203951E-06 
--1.2435762439434621E-06 
--1.2259462943190987E-06 
--1.2085025784302419E-06 
--1.1912438169532785E-06 
--1.1741687267038850E-06 
--1.1572760234624072E-06 
--1.1405644348395357E-06 
--1.1240327008310562E-06 
--1.1076795637744688E-06 
--1.0915037709821904E-06 
--1.0755040704093999E-06 
--1.0596792080084400E-06 
--1.0440279289173394E-06 
--1.0285489873587258E-06 
--1.0132411498367042E-06 
--9.9810318540346301E-07 
--9.8313386944449504E-07 
--9.6833197867072057E-07 
--9.5369628774029330E-07 
--9.3922557003009968E-07 
--9.2491860658426562E-07 
--9.1077419192260756E-07 
--8.9679112308102063E-07 
--8.8296820293385034E-07 
--8.6930423613655272E-07 
--8.5579802626001864E-07 
--8.4244837596281368E-07 
--8.2925409384385505E-07 
--8.1621400218834189E-07 
--8.0332692602480033E-07 
--7.9059169608024647E-07 
--7.7800714544820006E-07 
--7.6557210677487777E-07 
--7.5328541220217054E-07 
--7.4114589832582005E-07 
--7.2915241533002745E-07 
--7.1730381655060474E-07 
--7.0559896082381536E-07 
--6.9403670999954611E-07 
--6.8261592592372563E-07 
--6.7133547039243964E-07 
--6.6019420846521008E-07 
--6.4919101844422208E-07 
--6.3832478237081207E-07 
--6.2759438741203177E-07 
--6.1699872438486806E-07 
--6.0653668445344143E-07 
--5.9620715928466557E-07 
--5.8600904291036566E-07 
--5.7594124192312441E-07 
--5.6600266740036706E-07 
--5.5619223509464361E-07 
--5.4650886505250699E-07 
--5.3695147792080122E-07 
--5.2751899542673076E-07 
--5.1821034103725653E-07 
--5.0902444984506485E-07 
--4.9996026227145641E-07 
--4.9101672290731324E-07 
--4.8219278125562616E-07 
--4.7348738762087524E-07 
--4.6489949398858099E-07 
--4.5642805371449055E-07 
--4.4807203065129811E-07 
--4.3983039484887179E-07 
--4.3170212001581262E-07 
--4.2368618534907163E-07 
--4.1578157102041880E-07 
--4.0798725942179498E-07 
--4.0030223418313229E-07 
--3.9272548819942373E-07 
--3.8525602140813855E-07 
--3.7789283693115917E-07 
--3.7063494389607426E-07 
--3.6348135259500497E-07 
--3.5643107596274289E-07 
--3.4948312825495215E-07 
--3.4263653174237717E-07 
--3.3589031653586052E-07 
--3.2924351550265555E-07 
--3.2269516788514037E-07 
--3.1624431433059665E-07 
--3.0988999844602015E-07 
--3.0363126543865000E-07 
--2.9746716729444657E-07 
--2.9139676453789042E-07 
--2.8541912012500259E-07 
--2.7953330359616575E-07 
--2.7373838621593605E-07 
--2.6803344244510347E-07 
--2.6241754881563538E-07 
--2.5688978740033513E-07 
--2.5144924927158033E-07 
--2.4609502776938477E-07 
--2.4082622295509786E-07 
--2.3564193705324875E-07 
--2.3054127550738969E-07 
--2.2552334638264587E-07 
--2.2058726220914701E-07 
--2.1573214487446110E-07 
--2.1095711851803937E-07 
--2.0626131389931076E-07 
--2.0164386447405391E-07 
--1.9710390681692767E-07 
--1.9264058074559402E-07 
--1.8825302962901279E-07 
--1.8394040639416483E-07 
--1.7970186636971915E-07 
--1.7553657120934498E-07 
--1.7144368586409230E-07 
--1.6742237822370230E-07 
--1.6347182008918821E-07 
--1.5959118607361577E-07 
--1.5577966030216672E-07 
--1.5203642961887040E-07 
--1.4836068679752336E-07 
--1.4475162858072309E-07 
--1.4120845439505123E-07 
--1.3773036821721508E-07 
--1.3431657632178286E-07 
--1.3096629423619672E-07 
--1.2767874069059649E-07 
--1.2445313978825279E-07 
--1.2128872025401995E-07 
--1.1818471326019451E-07 
--1.1514035521244997E-07 
--1.1215488451769189E-07 
--1.0922754824265955E-07 
--1.0635759722683983E-07 
--1.0354428717223641E-07 
--1.0078687915200324E-07 
--9.8084636397994985E-08 
--9.5436827807157803E-08 
--9.2842724202280293E-08 
--9.0301604456946776E-08 
--8.7812751915926455E-08 
--8.5375454164323255E-08 
--8.2989004787548316E-08 
--8.0652699329342564E-08 
--7.8365839359754679E-08 
--7.6127728516170878E-08 
--7.3937677718265837E-08 
--7.1795003071114345E-08 
--6.9699024327251605E-08 
--6.7649067812870524E-08 
--6.5644461714697754E-08 
--6.3684540406085333E-08 
--6.1768640667970903E-08 
--5.9896105732860628E-08 
--5.8066284734382320E-08 
--5.6278529907678729E-08 
--5.4532200516303043E-08 
--5.2826657716173464E-08 
--5.1161268828395195E-08 
--4.9535404090844922E-08 
--4.7948439335204572E-08 
--4.6399756969035914E-08 
--4.4888742046300438E-08 
--4.3414786953307868E-08 
--4.1977286145102631E-08 
--4.0575640051610707E-08 
--3.9209252656388163E-08 
--3.7877532693359062E-08 
--3.6579896067242194E-08 
--3.5315761007868847E-08 
--3.4084553194099595E-08 
--3.2885700706981924E-08 
--3.1718637266734964E-08 
--3.0582800870761919E-08 
--2.9477633477044601E-08 
--2.8402584690591421E-08 
--2.7357106285703514E-08 
--2.6340657405740641E-08 
--2.5352700085148896E-08 
--2.4392701535596197E-08 
--2.3460134004192362E-08 
--2.2554473007610634E-08 
--2.1675202046275195E-08 
--2.0821806804722712E-08 
--1.9993780074536437E-08 
--1.9190618150830800E-08 
--1.8411821962823177E-08 
--1.7656898224886286E-08 
--1.6925356366920838E-08 
--1.6216713966422522E-08 
--1.5530490974154429E-08 
--1.4866214033824219E-08 
--1.4223413993515892E-08 
--1.3601625751322447E-08 
--1.3000390679644334E-08 
--1.2419252490600745E-08 
--1.1857763011146499E-08 
--1.1315476808619242E-08 
--1.0791954599677132E-08 
--1.0286762051513243E-08 
--9.7994683074129686E-09 
--9.3296495784861910E-09 
--8.8768842354633953E-09 
--8.4407585245141295E-09 
--8.0208619557496970E-09 
--7.6167895630817633E-09 
--7.2281420904837388E-09 
--6.8545232349760602E-09 
--6.4955442050555536E-09 
--6.1508183849660006E-09 
--5.8199666338722945E-09 
--5.5026137187817486E-09 
--5.1983892543797646E-09 
--4.9069292867461168E-09 
--4.6278723979633209E-09 
--4.3608649466215645E-09 
--4.1055556793654406E-09 
--3.8616002800722149E-09 
--3.6286590616325362E-09 
--3.4063965046082363E-09 
--3.1944841626415147E-09 
--2.9925958610998772E-09 
--2.8004132501180830E-09 
--2.6176207741868601E-09 
--2.4439091723227222E-09 
--2.2789745698618595E-09 
--2.1225166208134801E-09 
--1.9742425760555375E-09 
--1.8338618682468397E-09 
--1.7010915898259416E-09 
--1.5756521986997543E-09 
--1.4572697390043510E-09 
--1.3456763938851140E-09 
--1.2406073222362054E-09 
--1.1418056470454685E-09 
--1.0490167649383810E-09 
--9.6199338384017097E-10 
--8.8049227003083141E-10 
--8.0427504250002919E-10 
--7.3311016287488540E-10 
--6.6676864961636898E-10 
--6.0502965934625762E-10 
--5.4767490229679998E-10 
--4.9449289774138324E-10 
--4.4527699284214277E-10 
--3.9982467175762660E-10 
--3.5794087314491195E-10 
--3.1943284875747906E-10 
--2.8411594159965001E-10 
--2.5180851434792234E-10 
--2.2233511707284062E-10 
--1.9552592807064303E-10 
--1.7121460860159049E-10 
--1.4924275740892149E-10 
--1.2945422976277375E-10 
--1.1170072186078897E-10 
--9.5837568309496897E-11 
--8.1725593636869548E-11 
--6.9232035143674366E-11 
--5.8227065979996797E-11 
--4.8589113817898478E-11 
--4.0198998019636638E-11 
--3.2944955130422726E-11 
--2.6719588764544600E-11 
--2.1420266312769912E-11 
--1.6951489990687653E-11 
--1.3220303816900579E-11 
--1.0142115692954298E-11 
--7.6350564157245434E-12 
--5.6241182526454802E-12 
--4.0394621565471332E-12 
--2.8152841090332069E-12 
--1.8934873635463345E-12 
--1.2183351879044278E-12 
--7.4250779871519885E-13 
--4.2196259985249582E-13 
--2.1839191798943897E-13 
--9.9035346821695661E-14 
--3.5381277322081621E-14 
--9.3397035389237926E-15 
--4.4862118882457237E-15 
--4.3963887862075566E-15 
diff --git a/bench/POTENTIALS/Ni.adp b/bench/POTENTIALS/Ni.adp
new file mode 120000
index 0000000000..1c4f621747
--- /dev/null
+++ b/bench/POTENTIALS/Ni.adp
@@ -0,0 +1 @@
+../../potentials/Ni.adp
\ No newline at end of file

From bbb0f5740efd2c4ea6734a29e1fe54271f3d2f92 Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Fri, 6 Sep 2019 11:18:33 -0700
Subject: [PATCH 735/760] link to data.peptide was deleted by me by mistake.
 Now that it's re-added, I revoked (un-necessary) changes I made since to the
 in.peptide input script

---
 tools/replica/example/in.peptide | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/replica/example/in.peptide b/tools/replica/example/in.peptide
index ada6941af1..5d321e34c3 100644
--- a/tools/replica/example/in.peptide
+++ b/tools/replica/example/in.peptide
@@ -14,7 +14,7 @@ dihedral_style  charmm
 improper_style  harmonic
 kspace_style	pppm 0.0001
 
-read_data	    ../../../examples/peptide/data.peptide
+read_data	    data.peptide
 
 neighbor	    2.0 bin
 neigh_modify	delay 5

From f41a1f83030f343aa1df647f269405e917adbc6c Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Sun, 8 Sep 2019 10:43:22 -0700
Subject: [PATCH 736/760] vectorized in parts and made changes as suggested by
 evoyiatzis

---
 tools/replica/reorder_remd_traj.py | 47 +++++++++++++++---------------
 1 file changed, 24 insertions(+), 23 deletions(-)

diff --git a/tools/replica/reorder_remd_traj.py b/tools/replica/reorder_remd_traj.py
index c8c467ffe0..cef417cd0b 100644
--- a/tools/replica/reorder_remd_traj.py
+++ b/tools/replica/reorder_remd_traj.py
@@ -38,11 +38,11 @@ StringIO (or io if in Python 3.x)
 
 
 
-import os, sys, numpy as np, argparse, time, pickle
+import os, numpy as np, argparse, time, pickle
 from scipy.special import logsumexp
 from mpi4py import MPI
 
-from tqdm import tqdm, trange
+from tqdm import tqdm
 import gzip, bz2
 try:
     # python-2
@@ -78,12 +78,10 @@ def _get_nearest_temp(temps, query_temp):
     """
     
     if isinstance(temps, list): temps = np.array(temps)
-    idx = np.argmin(abs(temps - query_temp))
-    out_temp = temps[idx]
-    return out_temp
+    return temps[np.argmin(np.abs(temps-query_temp))]
 
 
-def readwrite(trajfn, mode = "rb"):
+def readwrite(trajfn, mode):
     """ 
     Helper function for input/output LAMMPS traj files.
     Trajectories may be plain text, .gz or .bz2 compressed.
@@ -96,11 +94,14 @@ def readwrite(trajfn, mode = "rb"):
     """
     
     if trajfn.endswith(".gz"):
-        return gzip.GzipFile(trajfn, mode)
+        of = gzip.open(trajfn, mode)
+        #return gzip.GzipFile(trajfn, mode)
     elif trajfn.endswith(".bz2"):
-        return bz2.BZ2File(trajfn, mode)
+        of = bz2.open(trajfn, mode)
+        #return bz2.BZ2File(trajfn, mode)
     else:
-        return file(trajfn, mode)
+        of = open(trajfn, mode)
+    return of
 
 
 def get_replica_frames(logfn, temps, nswap, writefreq):
@@ -163,7 +164,7 @@ def get_byte_index(rep_inds, byteindfns, intrajfns):
         if os.path.isfile(byteindfns[n]): continue
         
         # extract bytes
-        fobj = readwrite(intrajfns[n]) 
+        fobj = readwrite(intrajfns[n], "rb") 
         byteinds = [ [0,0] ]
         
         # place file pointer at first line
@@ -243,7 +244,7 @@ def write_reordered_traj(temp_inds, byte_inds, outtemps, temps,
     for n in temp_inds:
         # open string-buffer and file
         buf = IOBuffer()
-        of = readwrite(outtrajfns[n], mode = "wb")
+        of = readwrite(outtrajfns[n], "wb")
         
         # get frames
         abs_temp_ind = np.argmin( abs(temps - outtemps[n]) )
@@ -281,7 +282,7 @@ def write_reordered_traj(temp_inds, byte_inds, outtemps, temps,
         
         
 def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq,
-                       kB = 0.001987):
+                       kB):
     """
     Gets configurational log-weights (logw) for each frame and at each temp.
     from the REMD simulation. ONLY WRITTEN FOR THE CANONICAL (NVT) ensemble.
@@ -348,25 +349,25 @@ def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq,
     #3) get reduced energies (*ONLY FOR THE CANONICAL ENSEMBLE*)
     u_kln = np.zeros([ntemps, ntemps, nframes], float)
     for k in range(ntemps):
-        for l in range(ntemps):
-            u_kln[ k, l, 0:nframes_k[k] ] = beta_k[l] * u_kn[k, 0:nframes_k[k]]
-    
+        u_kln[k] = np.outer(beta_k, u_kn[k])
+        
     # run pymbar and extract the free energies
     print("\nRunning pymbar...")
     mbar = pymbar.mbar.MBAR(u_kln, nframes_k, verbose = True)
-    f_k = mbar.f_k
+    f_k = mbar.f_k # (1 x k array)
 
     # calculate the log-weights
     print("\nExtracting log-weights...")
     log_nframes = np.log(nframes)
     logw = dict( (k, np.zeros([ntemps, nframes], float)) for k in range(ntemps) )
-    for l in range(ntemps):
-        # get log-weights to reweight to this temp.
-        for k in range(ntemps):
-            for n in range(nframes):
-                num = -beta_k[k] * u_kn[k,n]
-                denom = f_k - beta_k[k] * u_kn[k,n]
+    # get log-weights to reweight to this temp.
+    for k in range(ntemps):
+        for n in range(nframes):
+            num = -beta_k[k] * u_kn[k,n]
+            denom = f_k - beta_k[k] * u_kn[k,n]
+            for l in range(ntemps):
                 logw[l][k,n] = num - logsumexp(denom) - log_nframes
+            
     return logw
 
 
@@ -515,7 +516,7 @@ if __name__ == "__main__":
     comm.barrier()
     
     # open all replica files for reading
-    infobjs = [readwrite(i) for i in intrajfns]
+    infobjs = [readwrite(i, "rb") for i in intrajfns]
     
     # open all byteindex files
     byte_inds = dict( (i, np.loadtxt(fn)) for i, fn in enumerate(byteindfns) )

From 91a19719773e02f05de9b44c418a6d93cc2a143c Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Mon, 9 Sep 2019 02:04:59 -0700
Subject: [PATCH 737/760] added a line to tools/README and fixed the
 alphabetical ordering in docs

---
 doc/src/Tools.txt | 29 +++++++++++++++--------------
 tools/README      |  1 +
 2 files changed, 16 insertions(+), 14 deletions(-)

diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index 6c41524d20..e1042f3a7e 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -486,6 +486,21 @@ README for more info on Pizza.py and how to use these scripts.
 
 :line
 
+replica tool :h4,link(replica)
+
+The tools/replica directory contains the reorder_remd_traj python script which
+can be used to reorder the replica trajectories (resulting from the use of the 
+temper command) according to temperature. This will produce discontinuous
+trajectories with all frames at the same temperature in each trajectory.
+Additional options can be used to calculate the canonical configurational
+log-weight for each frame at each temperature using the pymbar package. See
+the README.md file for further details. Try out the peptide example provided.
+
+This tool was written by Tanmoy Sanyal, while at the Shell lab 
+at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) 
+
+:line
+
 reax tool :h4,link(reax_tool)
 
 The reax sub-directory contains stand-alone codes that can
@@ -551,17 +566,3 @@ See the README file for details.
 
 These files were provided by Vikas Varshney (vv0210 at gmail.com)
 
-:line
-
-replica tool :h4,link(replica)
-
-The tools/replica directory contains the reorder_remd_traj python script which
-can be used to reorder the replica trajectories (resulting from the use of the 
-temper command) according to temperature. This will produce discontinuous
-trajectories with all frames at the same temperature in each trajectory.
-Additional options can be used to calculate the canonical configurational
-log-weight for each frame at each temperature using the pymbar package. See
-the README.md file for further details. Try out the peptide example provided.
-
-This tool was written by Tanmoy Sanyal, while at the Shell lab 
-at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) 
diff --git a/tools/README b/tools/README
index 54f8d86898..b20e82c53e 100644
--- a/tools/README
+++ b/tools/README
@@ -38,6 +38,7 @@ polybond               Python tool for programmable polymer bonding
 pymol_asphere	       convert LAMMPS output of ellipsoids to PyMol format
 python		       Python scripts for post-processing LAMMPS output
 reax	       	       Tools for analyzing output of ReaxFF simulations
+replica        tool to reorder LAMMPS replica trajectories according to temperature
 smd                    convert Smooth Mach Dynamics triangles to VTK
 spin                   perform a cubic polynomial interpolation of a GNEB MEP
 vim		       add-ons to VIM editor for editing LAMMPS input scripts

From b08b3b90dadbe015644c1f0793c5147c91dd4966 Mon Sep 17 00:00:00 2001
From: Ed <es205@imperial.ac.uk>
Date: Mon, 9 Sep 2019 14:43:34 +0100
Subject: [PATCH 738/760] Adjusted compute_bond_local to allow components of
 force to be obtained

---
 doc/src/compute_bond_local.txt |  7 ++++++-
 src/compute_bond_local.cpp     | 16 ++++++++++++++--
 2 files changed, 20 insertions(+), 3 deletions(-)

diff --git a/doc/src/compute_bond_local.txt b/doc/src/compute_bond_local.txt
index 6055d28770..889741753a 100644
--- a/doc/src/compute_bond_local.txt
+++ b/doc/src/compute_bond_local.txt
@@ -15,10 +15,11 @@ compute ID group-ID bond/local value1 value2 ... keyword args ... :pre
 ID, group-ID are documented in "compute"_compute.html command :ulb,l
 bond/local = style name of this compute command :l
 one or more values may be appended :l
-value = {dist} or {engpot} or {force} or {engvib} or {engrot} or {engtrans} or {omega} or {velvib} or {v_name} :l
+value = {dist} or {engpot} or {force} or {fx} or {fy} or {fz} or {engvib} or {engrot} or {engtrans} or {omega} or {velvib} or {v_name} :l
   {dist} = bond distance
   {engpot} = bond potential energy
   {force} = bond force :pre
+  {fx},{fy},{fz} = components of bond force
   {engvib} = bond kinetic energy of vibration
   {engrot} = bond kinetic energy of rotation
   {engtrans} = bond kinetic energy of translation
@@ -38,6 +39,7 @@ keyword = {set} :l
 
 compute 1 all bond/local engpot
 compute 1 all bond/local dist engpot force :pre
+compute 1 all bond/local dist fx fy fz :pre
 compute 1 all angle/local dist v_distsq set dist d :pre
 
 [Description:]
@@ -59,6 +61,9 @@ based on the current separation of the pair of atoms in the bond.
 The value {force} is the magnitude of the force acting between the
 pair of atoms in the bond.
 
+The values {fx}, {fy}, and {fz} are the xyz components of
+{force} between the pair of atoms in the bond.
+
 The remaining properties are all computed for motion of the two atoms
 relative to the center of mass (COM) velocity of the 2 atoms in the
 bond.
diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp
index d579772384..c8caa88241 100644
--- a/src/compute_bond_local.cpp
+++ b/src/compute_bond_local.cpp
@@ -33,7 +33,7 @@ using namespace LAMMPS_NS;
 #define DELTA 10000
 #define EPSILON 1.0e-12
 
-enum{DIST,VELVIB,OMEGA,ENGTRANS,ENGVIB,ENGROT,ENGPOT,FORCE,VARIABLE};
+enum{DIST,VELVIB,OMEGA,ENGTRANS,ENGVIB,ENGROT,ENGPOT,FORCE,FX,FY,FZ,VARIABLE};
 
 /* ---------------------------------------------------------------------- */
 
@@ -64,6 +64,9 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
     if (strcmp(arg[iarg],"dist") == 0) bstyle[nvalues++] = DIST;
     else if (strcmp(arg[iarg],"engpot") == 0) bstyle[nvalues++] = ENGPOT;
     else if (strcmp(arg[iarg],"force") == 0) bstyle[nvalues++] = FORCE;
+    else if (strcmp(arg[iarg],"fx") == 0) bstyle[nvalues++] = FX;
+    else if (strcmp(arg[iarg],"fy") == 0) bstyle[nvalues++] = FY;
+    else if (strcmp(arg[iarg],"fz") == 0) bstyle[nvalues++] = FZ;
     else if (strcmp(arg[iarg],"engvib") == 0) bstyle[nvalues++] = ENGVIB;
     else if (strcmp(arg[iarg],"engrot") == 0) bstyle[nvalues++] = ENGROT;
     else if (strcmp(arg[iarg],"engtrans") == 0) bstyle[nvalues++] = ENGTRANS;
@@ -127,7 +130,8 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
   singleflag = 0;
   velflag = 0;
   for (int i = 0; i < nvalues; i++) {
-    if (bstyle[i] == ENGPOT || bstyle[i] == FORCE) singleflag = 1;
+    if (bstyle[i] == ENGPOT || bstyle[i] == FORCE || bstyle[i] == FX       || 
+        bstyle[i] == FY     || bstyle[i] == FZ) singleflag = 1;
     if (bstyle[i] == VELVIB || bstyle[i] == OMEGA || bstyle[i] == ENGTRANS ||
         bstyle[i] == ENGVIB || bstyle[i] == ENGROT) velflag = 1;
   }
@@ -393,6 +397,14 @@ int ComputeBondLocal::compute_bonds(int flag)
           case FORCE:
             ptr[n] = sqrt(rsq)*fbond;
             break;
+          case FX:
+            ptr[n] = dx*fbond;
+            break;
+          case FY:
+            ptr[n] = dy*fbond;
+            break;
+          case FZ:
+            ptr[n] = dz*fbond;
           case ENGVIB:
             ptr[n] = engvib;
             break;

From 51786a459fb9d311b5877146f2e93705071a93e9 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 9 Sep 2019 10:14:30 -0600
Subject: [PATCH 739/760] Add support for HPE MPI to Kokkos package

---
 doc/src/Run_options.txt |  3 ++-
 src/KOKKOS/kokkos.cpp   | 14 ++++++++++++++
 src/KOKKOS/kokkos.h     |  5 +++++
 3 files changed, 21 insertions(+), 1 deletion(-)

diff --git a/doc/src/Run_options.txt b/doc/src/Run_options.txt
index 87b272a866..df1a57421a 100644
--- a/doc/src/Run_options.txt
+++ b/doc/src/Run_options.txt
@@ -126,9 +126,10 @@ are intended for computational work like running LAMMPS.  By default
 Ng = 1 and Ns is not set.
 
 Depending on which flavor of MPI you are running, LAMMPS will look for
-one of these 3 environment variables
+one of these 4 environment variables
 
 SLURM_LOCALID (various MPI variants compiled with SLURM support)
+MPT_LRANK (HPE MPI)
 MV2_COMM_WORLD_LOCAL_RANK (Mvapich)
 OMPI_COMM_WORLD_LOCAL_RANK (OpenMPI) :pre
 
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 32550e8285..18dff991b2 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -113,23 +113,37 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       }
       iarg += 2;
 
+      int set_flag = 0;
       char *str;
       if ((str = getenv("SLURM_LOCALID"))) {
         int local_rank = atoi(str);
         device = local_rank % ngpus;
         if (device >= skip_gpu) device++;
+        set_flag = 1;
+      }
+      if ((str = getenv("MPT_LRANK"))) {
+        int local_rank = atoi(str);
+        device = local_rank % ngpus;
+        if (device >= skip_gpu) device++;
+        set_flag = 1;
       }
       if ((str = getenv("MV2_COMM_WORLD_LOCAL_RANK"))) {
         int local_rank = atoi(str);
         device = local_rank % ngpus;
         if (device >= skip_gpu) device++;
+        set_flag = 1;
       }
       if ((str = getenv("OMPI_COMM_WORLD_LOCAL_RANK"))) {
         int local_rank = atoi(str);
         device = local_rank % ngpus;
         if (device >= skip_gpu) device++;
+        set_flag = 1;
       }
 
+      if (ngpus > 1 && !set_flag)
+        error->all(FLERR,"Could not determine local MPI rank for multiple "
+                           "GPUs with Kokkos CUDA because MPI library not recognized");
+
     } else if (strcmp(arg[iarg],"t") == 0 ||
                strcmp(arg[iarg],"threads") == 0) {
       nthreads = atoi(arg[iarg+1]);
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index b9f1e66c68..7b605bee1e 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -74,6 +74,11 @@ E: Invalid Kokkos command-line args
 
 Self-explanatory.  See Section 2.7 of the manual for details.
 
+E: Could not determine local MPI rank for multiple GPUs with Kokkos CUDA
+because MPI library not recognized
+
+The local MPI rank was not found in one of four supported environment variables.
+
 E: GPUs are requested but Kokkos has not been compiled for CUDA
 
 Recompile Kokkos with CUDA support to use GPUs.

From c36c4d50cce96b8fbdda7b9d53558662abe33fe1 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 9 Sep 2019 11:16:31 -0600
Subject: [PATCH 740/760] Add Kokkos verison of dihedral_harmonic

---
 src/KOKKOS/Install.sh                   |   2 +
 src/KOKKOS/dihedral_harmonic_kokkos.cpp | 537 ++++++++++++++++++++++++
 src/KOKKOS/dihedral_harmonic_kokkos.h   | 104 +++++
 3 files changed, 643 insertions(+)
 create mode 100644 src/KOKKOS/dihedral_harmonic_kokkos.cpp
 create mode 100644 src/KOKKOS/dihedral_harmonic_kokkos.h

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 7c465128d8..2e4c751def 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -91,6 +91,8 @@ action dihedral_charmm_kokkos.cpp dihedral_charmm.cpp
 action dihedral_charmm_kokkos.h dihedral_charmm.h
 action dihedral_class2_kokkos.cpp dihedral_class2.cpp 
 action dihedral_class2_kokkos.h dihedral_class2.h
+action dihedral_harmonic_kokkos.cpp dihedral_harmonic.cpp 
+action dihedral_harmonic_kokkos.h dihedral_harmonic.h
 action dihedral_opls_kokkos.cpp dihedral_opls.cpp
 action dihedral_opls_kokkos.h dihedral_opls.h
 action domain_kokkos.cpp
diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.cpp b/src/KOKKOS/dihedral_harmonic_kokkos.cpp
new file mode 100644
index 0000000000..dd77bc605b
--- /dev/null
+++ b/src/KOKKOS/dihedral_harmonic_kokkos.cpp
@@ -0,0 +1,537 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "dihedral_harmonic_kokkos.h"
+#include <cmath>
+#include <cstdlib>
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "neighbor_kokkos.h"
+#include "domain.h"
+#include "force.h"
+#include "update.h"
+#include "memory_kokkos.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+#define TOLERANCE 0.05
+#define SMALL     0.001
+#define SMALLER   0.00001
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+DihedralHarmonicKokkos<DeviceType>::DihedralHarmonicKokkos(LAMMPS *lmp) : DihedralHarmonic(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+
+  k_warning_flag = DAT::tdual_int_scalar("Dihedral:warning_flag");
+  d_warning_flag = k_warning_flag.view<DeviceType>();
+  h_warning_flag = k_warning_flag.h_view;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+DihedralHarmonicKokkos<DeviceType>::~DihedralHarmonicKokkos()
+{
+  if (!copymode) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  k_k.template sync<DeviceType>();
+  k_cos_shift.template sync<DeviceType>();
+  k_sin_shift.template sync<DeviceType>();
+  k_sign.template sync<DeviceType>();
+  k_multiplicity.template sync<DeviceType>();
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  neighborKK->k_dihedrallist.template sync<DeviceType>();
+  dihedrallist = neighborKK->k_dihedrallist.view<DeviceType>();
+  int ndihedrallist = neighborKK->ndihedrallist;
+  nlocal = atom->nlocal;
+  newton_bond = force->newton_bond;
+
+  h_warning_flag() = 0;
+  k_warning_flag.template modify<LMPHostType>();
+  k_warning_flag.template sync<DeviceType>();
+
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  if (evflag) {
+    if (newton_bond) {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagDihedralHarmonicCompute<1,1> >(0,ndihedrallist),*this,ev);
+    } else {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagDihedralHarmonicCompute<0,1> >(0,ndihedrallist),*this,ev);
+    }
+  } else {
+    if (newton_bond) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralHarmonicCompute<1,0> >(0,ndihedrallist),*this);
+    } else {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralHarmonicCompute<0,0> >(0,ndihedrallist),*this);
+    }
+  }
+
+  // error check
+
+  k_warning_flag.template modify<DeviceType>();
+  k_warning_flag.template sync<LMPHostType>();
+  if (h_warning_flag())
+    error->warning(FLERR,"Dihedral problem",0);
+
+  if (eflag_global) energy += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void DihedralHarmonicKokkos<DeviceType>::operator()(TagDihedralHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+
+  // The f array is atomic
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
+
+  const int i1 = dihedrallist(n,0);
+  const int i2 = dihedrallist(n,1);
+  const int i3 = dihedrallist(n,2);
+  const int i4 = dihedrallist(n,3);
+  const int type = dihedrallist(n,4);
+
+  // 1st bond
+
+  const F_FLOAT vb1x = x(i1,0) - x(i2,0);
+  const F_FLOAT vb1y = x(i1,1) - x(i2,1);
+  const F_FLOAT vb1z = x(i1,2) - x(i2,2);
+
+  // 2nd bond
+
+  const F_FLOAT vb2x = x(i3,0) - x(i2,0);
+  const F_FLOAT vb2y = x(i3,1) - x(i2,1);
+  const F_FLOAT vb2z = x(i3,2) - x(i2,2);
+
+  const F_FLOAT vb2xm = -vb2x;
+  const F_FLOAT vb2ym = -vb2y;
+  const F_FLOAT vb2zm = -vb2z;
+
+  // 3rd bond
+
+  const F_FLOAT vb3x = x(i4,0) - x(i3,0);
+  const F_FLOAT vb3y = x(i4,1) - x(i3,1);
+  const F_FLOAT vb3z = x(i4,2) - x(i3,2);
+
+  // c,s calculation
+
+  const F_FLOAT ax = vb1y*vb2zm - vb1z*vb2ym;
+  const F_FLOAT ay = vb1z*vb2xm - vb1x*vb2zm;
+  const F_FLOAT az = vb1x*vb2ym - vb1y*vb2xm;
+  const F_FLOAT bx = vb3y*vb2zm - vb3z*vb2ym;
+  const F_FLOAT by = vb3z*vb2xm - vb3x*vb2zm;
+  const F_FLOAT bz = vb3x*vb2ym - vb3y*vb2xm;
+
+  const F_FLOAT rasq = ax*ax + ay*ay + az*az;
+  const F_FLOAT rbsq = bx*bx + by*by + bz*bz;
+  const F_FLOAT rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm;
+  const F_FLOAT rg = sqrt(rgsq);
+
+  F_FLOAT rginv,ra2inv,rb2inv;
+  rginv = ra2inv = rb2inv = 0.0;
+  if (rg > 0) rginv = 1.0/rg;
+  if (rasq > 0) ra2inv = 1.0/rasq;
+  if (rbsq > 0) rb2inv = 1.0/rbsq;
+  const F_FLOAT rabinv = sqrt(ra2inv*rb2inv);
+
+  F_FLOAT c = (ax*bx + ay*by + az*bz)*rabinv;
+  const F_FLOAT s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z);
+
+  // error check
+
+  if ((c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) && !d_warning_flag())
+    Kokkos::atomic_fetch_add(&d_warning_flag(),1);
+
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  const int m = d_multiplicity[type];
+  F_FLOAT p = 1.0;
+  F_FLOAT ddf1,df1;
+  ddf1 = df1 = 0.0;
+
+  for (int i = 0; i < m; i++) {
+    ddf1 = p*c - df1*s;
+    df1 = p*s + df1*c;
+    p = ddf1;
+  }
+
+  p = p*d_cos_shift[type] + df1*d_sin_shift[type];
+  df1 = df1*d_cos_shift[type] - ddf1*d_sin_shift[type];
+  df1 *= -m;
+  p += 1.0;
+
+  if (m == 0) {
+    p = 1.0 + d_cos_shift[type];
+    df1 = 0.0;
+  }
+
+  E_FLOAT edihedral = 0.0;
+  if (eflag) edihedral = d_k[type] * p;
+
+  const F_FLOAT fg = vb1x*vb2xm + vb1y*vb2ym + vb1z*vb2zm;
+  const F_FLOAT hg = vb3x*vb2xm + vb3y*vb2ym + vb3z*vb2zm;
+  const F_FLOAT fga = fg*ra2inv*rginv;
+  const F_FLOAT hgb = hg*rb2inv*rginv;
+  const F_FLOAT gaa = -ra2inv*rg;
+  const F_FLOAT gbb = rb2inv*rg;
+
+  const F_FLOAT dtfx = gaa*ax;
+  const F_FLOAT dtfy = gaa*ay;
+  const F_FLOAT dtfz = gaa*az;
+  const F_FLOAT dtgx = fga*ax - hgb*bx;
+  const F_FLOAT dtgy = fga*ay - hgb*by;
+  const F_FLOAT dtgz = fga*az - hgb*bz;
+  const F_FLOAT dthx = gbb*bx;
+  const F_FLOAT dthy = gbb*by;
+  const F_FLOAT dthz = gbb*bz;
+
+  const F_FLOAT df = -d_k[type] * df1;
+
+  const F_FLOAT sx2  = df*dtgx;;
+  const F_FLOAT sy2  = df*dtgy;;
+  const F_FLOAT sz2  = df*dtgz;;
+
+  F_FLOAT f1[3],f2[3],f3[3],f4[3];
+  f1[0] = df*dtfx;
+  f1[1] = df*dtfy;
+  f1[2] = df*dtfz;
+
+  f2[0] = sx2 - f1[0];
+  f2[1] = sy2 - f1[1];
+  f2[2] = sz2 - f1[2];
+
+  f4[0] = df*dthx;
+  f4[1] = df*dthy;
+  f4[2] = df*dthz;
+
+  f3[0] = -sx2 - f4[0];
+  f3[1] = -sy2 - f4[1];
+  f3[2] = -sz2 - f4[2];
+
+  // apply force to each of 4 atoms
+
+  if (NEWTON_BOND || i1 < nlocal) {
+    a_f(i1,0) += f1[0];
+    a_f(i1,1) += f1[1];
+    a_f(i1,2) += f1[2];
+  }
+
+  if (NEWTON_BOND || i2 < nlocal) {
+    a_f(i2,0) += f2[0];
+    a_f(i2,1) += f2[1];
+    a_f(i2,2) += f2[2];
+  }
+
+  if (NEWTON_BOND || i3 < nlocal) {
+    a_f(i3,0) += f3[0];
+    a_f(i3,1) += f3[1];
+    a_f(i3,2) += f3[2];
+  }
+
+  if (NEWTON_BOND || i4 < nlocal) {
+    a_f(i4,0) += f4[0];
+    a_f(i4,1) += f4[1];
+    a_f(i4,2) += f4[2];
+  }
+
+  if (EVFLAG)
+    ev_tally(ev,i1,i2,i3,i4,edihedral,f1,f3,f4,
+             vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void DihedralHarmonicKokkos<DeviceType>::operator()(TagDihedralHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+  EV_FLOAT ev;
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagDihedralHarmonicCompute<NEWTON_BOND,EVFLAG>(), n, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralHarmonicKokkos<DeviceType>::allocate()
+{
+  DihedralHarmonic::allocate();
+
+  int n = atom->ndihedraltypes;
+  k_k = DAT::tdual_ffloat_1d("DihedralHarmonic::k",n+1);
+  k_cos_shift = DAT::tdual_ffloat_1d("DihedralHarmonic::cos_shift",n+1);
+  k_sin_shift = DAT::tdual_ffloat_1d("DihedralHarmonic::sin_shift",n+1);
+  k_sign = DAT::tdual_int_1d("DihedralHarmonic::sign",n+1);
+  k_multiplicity = DAT::tdual_int_1d("DihedralHarmonic::multiplicity",n+1);
+
+  d_k = k_k.template view<DeviceType>();
+  d_cos_shift = k_cos_shift.template view<DeviceType>();
+  d_sin_shift = k_sin_shift.template view<DeviceType>();
+  d_sign = k_sign.template view<DeviceType>();
+  d_multiplicity = k_multiplicity.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one type
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralHarmonicKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  DihedralHarmonic::coeff(narg, arg);
+
+  int n = atom->ndihedraltypes;
+  for (int i = 1; i <= n; i++) {
+    k_k.h_view[i] = k[i];
+    k_cos_shift.h_view[i] = cos_shift[i];
+    k_sin_shift.h_view[i] = sin_shift[i];
+    k_sign.h_view[i] = sign[i];
+    k_multiplicity.h_view[i] = multiplicity[i];
+  }
+
+  k_k.template modify<LMPHostType>();
+  k_cos_shift.template modify<LMPHostType>();
+  k_sin_shift.template modify<LMPHostType>();
+  k_sign.template modify<LMPHostType>();
+  k_multiplicity.template modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralHarmonicKokkos<DeviceType>::read_restart(FILE *fp)
+{
+  DihedralHarmonic::read_restart(fp);
+
+  int n = atom->ndihedraltypes;
+  for (int i = 1; i <= n; i++) {
+    k_k.h_view[i] = k[i];
+    k_cos_shift.h_view[i] = cos_shift[i];
+    k_sin_shift.h_view[i] = sin_shift[i];
+    k_sign.h_view[i] = sign[i];
+    k_multiplicity.h_view[i] = multiplicity[i];
+  }
+
+  k_k.template modify<LMPHostType>();
+  k_cos_shift.template modify<LMPHostType>();
+  k_sin_shift.template modify<LMPHostType>();
+  k_sign.template modify<LMPHostType>();
+  k_multiplicity.template modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   virial = r1F1 + r2F2 + r3F3 + r4F4 = (r1-r2) F1 + (r3-r2) F3 + (r4-r2) F4
+          = (r1-r2) F1 + (r3-r2) F3 + (r4-r3 + r3-r2) F4
+          = vb1*f1 + vb2*f3 + (vb3+vb2)*f4
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+//template<int NEWTON_BOND>
+KOKKOS_INLINE_FUNCTION
+void DihedralHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4,
+                        F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4,
+                        const F_FLOAT &vb1x, const F_FLOAT &vb1y, const F_FLOAT &vb1z,
+                        const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
+                        const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const
+{
+  E_FLOAT edihedralquarter;
+  F_FLOAT v[6];
+
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) ev.evdwl += edihedral;
+      else {
+        edihedralquarter = 0.25*edihedral;
+        if (i1 < nlocal) ev.evdwl += edihedralquarter;
+        if (i2 < nlocal) ev.evdwl += edihedralquarter;
+        if (i3 < nlocal) ev.evdwl += edihedralquarter;
+        if (i4 < nlocal) ev.evdwl += edihedralquarter;
+      }
+    }
+    if (eflag_atom) {
+      edihedralquarter = 0.25*edihedral;
+      if (newton_bond || i1 < nlocal) v_eatom[i1] += edihedralquarter;
+      if (newton_bond || i2 < nlocal) v_eatom[i2] += edihedralquarter;
+      if (newton_bond || i3 < nlocal) v_eatom[i3] += edihedralquarter;
+      if (newton_bond || i4 < nlocal) v_eatom[i4] += edihedralquarter;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = vb1x*f1[0] + vb2x*f3[0] + (vb3x+vb2x)*f4[0];
+    v[1] = vb1y*f1[1] + vb2y*f3[1] + (vb3y+vb2y)*f4[1];
+    v[2] = vb1z*f1[2] + vb2z*f3[2] + (vb3z+vb2z)*f4[2];
+    v[3] = vb1x*f1[1] + vb2x*f3[1] + (vb3x+vb2x)*f4[1];
+    v[4] = vb1x*f1[2] + vb2x*f3[2] + (vb3x+vb2x)*f4[2];
+    v[5] = vb1y*f1[2] + vb2y*f3[2] + (vb3y+vb2y)*f4[2];
+
+    if (vflag_global) {
+      if (newton_bond) {
+        ev.v[0] += v[0];
+        ev.v[1] += v[1];
+        ev.v[2] += v[2];
+        ev.v[3] += v[3];
+        ev.v[4] += v[4];
+        ev.v[5] += v[5];
+      } else {
+        if (i1 < nlocal) {
+          ev.v[0] += 0.25*v[0];
+          ev.v[1] += 0.25*v[1];
+          ev.v[2] += 0.25*v[2];
+          ev.v[3] += 0.25*v[3];
+          ev.v[4] += 0.25*v[4];
+          ev.v[5] += 0.25*v[5];
+        }
+        if (i2 < nlocal) {
+          ev.v[0] += 0.25*v[0];
+          ev.v[1] += 0.25*v[1];
+          ev.v[2] += 0.25*v[2];
+          ev.v[3] += 0.25*v[3];
+          ev.v[4] += 0.25*v[4];
+          ev.v[5] += 0.25*v[5];
+        }
+        if (i3 < nlocal) {
+          ev.v[0] += 0.25*v[0];
+          ev.v[1] += 0.25*v[1];
+          ev.v[2] += 0.25*v[2];
+          ev.v[3] += 0.25*v[3];
+          ev.v[4] += 0.25*v[4];
+          ev.v[5] += 0.25*v[5];
+        }
+        if (i4 < nlocal) {
+          ev.v[0] += 0.25*v[0];
+          ev.v[1] += 0.25*v[1];
+          ev.v[2] += 0.25*v[2];
+          ev.v[3] += 0.25*v[3];
+          ev.v[4] += 0.25*v[4];
+          ev.v[5] += 0.25*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i1 < nlocal) {
+        v_vatom(i1,0) += 0.25*v[0];
+        v_vatom(i1,1) += 0.25*v[1];
+        v_vatom(i1,2) += 0.25*v[2];
+        v_vatom(i1,3) += 0.25*v[3];
+        v_vatom(i1,4) += 0.25*v[4];
+        v_vatom(i1,5) += 0.25*v[5];
+      }
+      if (newton_bond || i2 < nlocal) {
+        v_vatom(i2,0) += 0.25*v[0];
+        v_vatom(i2,1) += 0.25*v[1];
+        v_vatom(i2,2) += 0.25*v[2];
+        v_vatom(i2,3) += 0.25*v[3];
+        v_vatom(i2,4) += 0.25*v[4];
+        v_vatom(i2,5) += 0.25*v[5];
+      }
+      if (newton_bond || i3 < nlocal) {
+        v_vatom(i3,0) += 0.25*v[0];
+        v_vatom(i3,1) += 0.25*v[1];
+        v_vatom(i3,2) += 0.25*v[2];
+        v_vatom(i3,3) += 0.25*v[3];
+        v_vatom(i3,4) += 0.25*v[4];
+        v_vatom(i3,5) += 0.25*v[5];
+      }
+      if (newton_bond || i4 < nlocal) {
+        v_vatom(i4,0) += 0.25*v[0];
+        v_vatom(i4,1) += 0.25*v[1];
+        v_vatom(i4,2) += 0.25*v[2];
+        v_vatom(i4,3) += 0.25*v[3];
+        v_vatom(i4,4) += 0.25*v[4];
+        v_vatom(i4,5) += 0.25*v[5];
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class DihedralHarmonicKokkos<LMPDeviceType>;
+#ifdef KOKKOS_ENABLE_CUDA
+template class DihedralHarmonicKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.h b/src/KOKKOS/dihedral_harmonic_kokkos.h
new file mode 100644
index 0000000000..f90e8944a4
--- /dev/null
+++ b/src/KOKKOS/dihedral_harmonic_kokkos.h
@@ -0,0 +1,104 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef DIHEDRAL_CLASS
+
+DihedralStyle(harmonic/kk,DihedralHarmonicKokkos<LMPDeviceType>)
+DihedralStyle(harmonic/kk/device,DihedralHarmonicKokkos<LMPDeviceType>)
+DihedralStyle(harmonic/kk/host,DihedralHarmonicKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_DIHEDRAL_HARMONIC_KOKKOS_H
+#define LMP_DIHEDRAL_HARMONIC_KOKKOS_H
+
+#include "dihedral_harmonic.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int NEWTON_BOND, int EVFLAG>
+struct TagDihedralHarmonicCompute{};
+
+template<class DeviceType>
+class DihedralHarmonicKokkos : public DihedralHarmonic {
+ public:
+  typedef DeviceType device_type;
+  typedef EV_FLOAT value_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  DihedralHarmonicKokkos(class LAMMPS *);
+  virtual ~DihedralHarmonicKokkos();
+  void compute(int, int);
+  void coeff(int, char **);
+  void read_restart(FILE *);
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagDihedralHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagDihedralHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&) const;
+
+  //template<int NEWTON_BOND>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4,
+                          F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4,
+                          const F_FLOAT &vb1x, const F_FLOAT &vb1y, const F_FLOAT &vb1z,
+                          const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
+                          const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const;
+
+ protected:
+
+  class NeighborKokkos *neighborKK;
+
+  typename AT::t_x_array_randomread x;
+  typename AT::t_f_array f;
+  typename AT::t_int_2d dihedrallist;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int nlocal,newton_bond;
+  int eflag,vflag;
+
+  DAT::tdual_int_scalar k_warning_flag;
+  typename AT::t_int_scalar d_warning_flag;
+  HAT::t_int_scalar h_warning_flag;
+
+  DAT::tdual_ffloat_1d k_k;
+  DAT::tdual_ffloat_1d k_cos_shift;
+  DAT::tdual_ffloat_1d k_sin_shift;
+  DAT::tdual_int_1d k_sign;
+  DAT::tdual_int_1d k_multiplicity;
+
+  typename AT::t_ffloat_1d d_k;
+  typename AT::t_ffloat_1d d_cos_shift;
+  typename AT::t_ffloat_1d d_sin_shift;
+  typename AT::t_int_1d d_sign;
+  typename AT::t_int_1d d_multiplicity;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/

From fb0dee49a233f84cf71a9a86e69d1b69a405f40e Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 9 Sep 2019 12:06:52 -0600
Subject: [PATCH 741/760] Small changes to base dihedral_harmonic class

---
 src/MOLECULE/dihedral_harmonic.cpp | 2 +-
 src/MOLECULE/dihedral_harmonic.h   | 6 +++---
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp
index f1e5811a84..4f6a88eca5 100644
--- a/src/MOLECULE/dihedral_harmonic.cpp
+++ b/src/MOLECULE/dihedral_harmonic.cpp
@@ -42,7 +42,7 @@ DihedralHarmonic::DihedralHarmonic(LAMMPS *lmp) : Dihedral(lmp)
 
 DihedralHarmonic::~DihedralHarmonic()
 {
-  if (allocated) {
+  if (allocated && !copymode) {
     memory->destroy(setflag);
     memory->destroy(k);
     memory->destroy(sign);
diff --git a/src/MOLECULE/dihedral_harmonic.h b/src/MOLECULE/dihedral_harmonic.h
index 938e59918b..6792d16a20 100644
--- a/src/MOLECULE/dihedral_harmonic.h
+++ b/src/MOLECULE/dihedral_harmonic.h
@@ -29,16 +29,16 @@ class DihedralHarmonic : public Dihedral {
   DihedralHarmonic(class LAMMPS *);
   virtual ~DihedralHarmonic();
   virtual void compute(int, int);
-  void coeff(int, char **);
+  virtual void coeff(int, char **);
   void write_restart(FILE *);
-  void read_restart(FILE *);
+  virtual void read_restart(FILE *);
   void write_data(FILE *);
 
  protected:
   double *k,*cos_shift,*sin_shift;
   int *sign,*multiplicity;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }

From 345d6cc7fe6745a000aebfe320a03168ad7dbad9 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 9 Sep 2019 12:29:46 -0600
Subject: [PATCH 742/760] Compute pe doesn't touch atom data

---
 src/compute_pe.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/compute_pe.cpp b/src/compute_pe.cpp
index fd7b74b43a..379de0f9de 100644
--- a/src/compute_pe.cpp
+++ b/src/compute_pe.cpp
@@ -26,6 +26,7 @@
 #include "modify.h"
 #include "domain.h"
 #include "error.h"
+#include "atom_masks.h"
 
 using namespace LAMMPS_NS;
 
@@ -65,6 +66,9 @@ ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) :
       iarg++;
     }
   }
+
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
 }
 
 /* ---------------------------------------------------------------------- */

From 493f1cf65b3ea87c5b05d3a2c06af53bc2a4c228 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 9 Sep 2019 15:33:56 -0400
Subject: [PATCH 743/760] correct overlapping definitions of bitmask flags

---
 src/RIGID/fix_rigid_small.h | 3 ---
 src/RIGID/rigid_const.h     | 2 +-
 2 files changed, 1 insertion(+), 4 deletions(-)

diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h
index 469616439c..0d1cdb5963 100644
--- a/src/RIGID/fix_rigid_small.h
+++ b/src/RIGID/fix_rigid_small.h
@@ -128,9 +128,6 @@ class FixRigidSmall : public Fix {
   int dorientflag;      // 1 if particles store dipole orientation
   int reinitflag;       // 1 if re-initialize rigid bodies between runs
 
-  int POINT,SPHERE,ELLIPSOID,LINE,TRIANGLE,DIPOLE;   // bitmasks for eflags
-  int OMEGA,ANGMOM,TORQUE;
-
   class AtomVecEllipsoid *avec_ellipsoid;
   class AtomVecLine *avec_line;
   class AtomVecTri *avec_tri;
diff --git a/src/RIGID/rigid_const.h b/src/RIGID/rigid_const.h
index 804cd9260a..14db517fcd 100644
--- a/src/RIGID/rigid_const.h
+++ b/src/RIGID/rigid_const.h
@@ -16,7 +16,7 @@
 
 namespace LAMMPS_NS {
   namespace RigidConst {
-    
+
     enum{SINGLE,MOLECULE,GROUP};
     enum{NONE,XYZ,XY,YZ,XZ};
     enum{ISO,ANISO,TRICLINIC};

From cde16580c086e98917042ea5648d3675b64e8d02 Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Mon, 9 Sep 2019 14:15:05 -0700
Subject: [PATCH 744/760] fixed alphabetical ordering in Tools.txt and added a
 line highlighting the tool in temper.txt

---
 doc/src/Tools.txt  | 8 ++++----
 doc/src/temper.txt | 8 +++++++-
 2 files changed, 11 insertions(+), 5 deletions(-)

diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index e1042f3a7e..90f598890f 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -76,10 +76,10 @@ Post-processing tools :h3
 "pymol_asphere"_#pymol,
 "python"_#pythontools,
 "reax"_#reax_tool,
+"replica"_#replica,
 "smd"_#smd,
 "spin"_#spin,
-"xmgrace"_#xmgrace,
-"replica"_#replica :tb(c=6,ea=c,a=l)
+"xmgrace"_#xmgrace :tb(c=6,ea=c,a=l) 
 
 Miscellaneous tools :h3
 
@@ -496,8 +496,8 @@ Additional options can be used to calculate the canonical configurational
 log-weight for each frame at each temperature using the pymbar package. See
 the README.md file for further details. Try out the peptide example provided.
 
-This tool was written by Tanmoy Sanyal, while at the Shell lab 
-at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) 
+This tool was written by (and is maintained by) Tanmoy Sanyal, 
+while at the Shell lab at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) 
 
 :line
 
diff --git a/doc/src/temper.txt b/doc/src/temper.txt
index edd578fbc9..6a61dfa6dd 100644
--- a/doc/src/temper.txt
+++ b/doc/src/temper.txt
@@ -110,7 +110,13 @@ the information from the log.lammps file.  E.g. you could produce one
 dump file with snapshots at 300K (from all replicas), another with
 snapshots at 310K, etc.  Note that these new dump files will not
 contain "continuous trajectories" for individual atoms, because two
-successive snapshots (in time) may be from different replicas.
+successive snapshots (in time) may be from different replicas. The 
+reorder_remd_traj python script can do the reordering for you 
+(and additionally also calculated configurational log-weights of 
+trajectory snapshots in the canonical ensemble). The script can be found
+in the tools/replica directory while instructions on how to use it is
+available in doc/Tools (in brief) and as a README file in tools/replica
+(in detail).
 
 The last argument {index} in the temper command is optional and is
 used when restarting a tempering run from a set of restart files (one

From f34f133f7d378cfe2e1b7ffaaaa40e94b42bae32 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 9 Sep 2019 18:03:43 -0400
Subject: [PATCH 745/760] bugfix for pair style lubricate when used with walls

---
 src/COLLOID/pair_lubricate.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp
index 4492de3cbb..b6288c34d2 100644
--- a/src/COLLOID/pair_lubricate.cpp
+++ b/src/COLLOID/pair_lubricate.cpp
@@ -41,7 +41,7 @@ using namespace MathConst;
 
 // same as fix_wall.cpp
 
-enum{EDGE,CONSTANT,VARIABLE};
+enum{NONE=0,EDGE,CONSTANT,VARIABLE};
 
 /* ---------------------------------------------------------------------- */
 

From 34f73fddfe4bab4f573fe18c3205b6677c5366ea Mon Sep 17 00:00:00 2001
From: Ed <es205@imperial.ac.uk>
Date: Wed, 11 Sep 2019 11:59:59 +0100
Subject: [PATCH 746/760] Added a missing break statement in fz component

---
 src/compute_bond_local.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp
index c8caa88241..e14f188e62 100644
--- a/src/compute_bond_local.cpp
+++ b/src/compute_bond_local.cpp
@@ -405,6 +405,7 @@ int ComputeBondLocal::compute_bonds(int flag)
             break;
           case FZ:
             ptr[n] = dz*fbond;
+            break;
           case ENGVIB:
             ptr[n] = engvib;
             break;

From 5d0c86be48dff6fc45966aa2a130e049487abe1c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 07:33:22 -0400
Subject: [PATCH 747/760] add omitted cmake entries for recent KOKKOS package
 changes

---
 cmake/Modules/Packages/KOKKOS.cmake | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index 0e5bf70a41..cc1e051629 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -17,6 +17,8 @@ if(PKG_KOKKOS)
                          ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp

From 1e0cd0b202242dec16c59390a730b02e5a3d41c0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 12:30:22 -0400
Subject: [PATCH 748/760] separate out svector handling to new virtual
 functions, so it can be handled differently for pair styles hybrid and
 hybrid/overlay

---
 src/pair_hybrid.cpp         | 36 ++++++++++++++++++++-------
 src/pair_hybrid.h           |  3 +++
 src/pair_hybrid_overlay.cpp | 49 +++++++++++++++++++++++++++++++++++++
 src/pair_hybrid_overlay.h   |  3 +++
 4 files changed, 82 insertions(+), 9 deletions(-)

diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 8374e0cfe6..3c619b6c95 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -362,13 +362,21 @@ void PairHybrid::flags()
     if (styles[m]->tip4pflag) tip4pflag = 1;
     if (styles[m]->compute_flag) compute_flag = 1;
   }
+  init_svector();
+}
 
+/* ----------------------------------------------------------------------
+   initialize Pair::svector array
+------------------------------------------------------------------------- */
+
+void PairHybrid::init_svector()
+{
   // single_extra = list all sub-style single_extra
   // allocate svector
 
   single_extra = 0;
-  for (m = 0; m < nstyles; m++)
-    single_extra += styles[m]->single_extra;
+  for (int m = 0; m < nstyles; m++)
+    single_extra = MAX(single_extra,styles[m]->single_extra);
 
   if (single_extra) {
     delete [] svector;
@@ -759,7 +767,6 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
   fforce = 0.0;
   double esum = 0.0;
   int n = 0;
-  if (single_extra) memset(svector,0,single_extra*sizeof(double));
 
   for (int m = 0; m < nmap[itype][jtype]; m++) {
     if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {
@@ -774,18 +781,29 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
       esum += styles[map[itype][jtype][m]]->
         single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fone);
       fforce += fone;
-
-      // copy substyle extra values into hybrid's svector
-
-      if (single_extra && styles[map[itype][jtype][m]]->single_extra)
-        for (int l = 0; l < styles[map[itype][jtype][m]]->single_extra; l++)
-          svector[n++] = styles[map[itype][jtype][m]]->svector[l];
     }
   }
 
+  if (single_extra) copy_svector(itype,jtype);
   return esum;
 }
 
+/* ----------------------------------------------------------------------
+   copy Pair::svector data
+------------------------------------------------------------------------- */
+
+void PairHybrid::copy_svector(int itype, int jtype)
+{
+  memset(svector,0,single_extra*sizeof(double));
+
+  // there is only one style in pair style hybrid for a pair of atom types
+  Pair *this_style = styles[map[itype][jtype][0]];
+
+  for (int l = 0; this_style->single_extra; ++l) {
+    svector[l] = this_style->svector[l];
+  }
+}
+
 /* ----------------------------------------------------------------------
    modify parameters of the pair style and its sub-styles
 ------------------------------------------------------------------------- */
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 074517a859..61e961ddcb 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -77,6 +77,9 @@ class PairHybrid : public Pair {
   void allocate();
   void flags();
 
+  virtual void init_svector();
+  virtual void copy_svector(int,int);
+
   void modify_special(int, int, char**);
   double *save_special();
   void set_special(int);
diff --git a/src/pair_hybrid_overlay.cpp b/src/pair_hybrid_overlay.cpp
index e67cb677af..4c2acfe8ba 100644
--- a/src/pair_hybrid_overlay.cpp
+++ b/src/pair_hybrid_overlay.cpp
@@ -102,3 +102,52 @@ void PairHybridOverlay::coeff(int narg, char **arg)
 
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
+
+
+/* ----------------------------------------------------------------------
+   we need to handle Pair::svector special for hybrid/overlay
+------------------------------------------------------------------------- */
+
+void PairHybridOverlay::init_svector()
+{
+  // single_extra = list all sub-style single_extra
+  // allocate svector
+
+  single_extra = 0;
+  for (int m = 0; m < nstyles; m++)
+    single_extra += styles[m]->single_extra;
+
+  if (single_extra) {
+    delete [] svector;
+    svector = new double[single_extra];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   we need to handle Pair::svector special for hybrid/overlay
+------------------------------------------------------------------------- */
+
+void PairHybridOverlay::copy_svector(int itype, int jtype)
+{
+  int n=0;
+  Pair *this_style;
+
+  // fill svector array.
+  // copy data from active styles and use 0.0 for inactive ones
+  for (int m = 0; m < nstyles; m++) {
+    for (int k = 0; k < nmap[itype][jtype]; ++k) {
+      if (m == map[itype][jtype][k]) {
+        this_style = styles[m];
+      } else {
+        this_style = NULL;
+      }
+    }
+    for (int l = 0; l < styles[m]->single_extra; ++l) {
+      if (this_style) {
+        svector[n++] = this_style->svector[l];
+      } else {
+        svector[n++] = 0.0;
+      }
+    }
+  }
+}
diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h
index 934be05365..f1514ea079 100644
--- a/src/pair_hybrid_overlay.h
+++ b/src/pair_hybrid_overlay.h
@@ -29,6 +29,9 @@ class PairHybridOverlay : public PairHybrid {
   PairHybridOverlay(class LAMMPS *);
   virtual ~PairHybridOverlay() {}
   void coeff(int, char **);
+
+  void init_svector();
+  void copy_svector(int,int);
 };
 
 }

From fa164fffba94898a10bf182c74a84bd27d5a41fa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 13:59:05 -0400
Subject: [PATCH 749/760] explain new semantics for accessing pN for hybrid
 styles

---
 doc/src/compute_pair_local.txt | 17 ++++++++++++-----
 1 file changed, 12 insertions(+), 5 deletions(-)

diff --git a/doc/src/compute_pair_local.txt b/doc/src/compute_pair_local.txt
index baf394505f..5b507d447c 100644
--- a/doc/src/compute_pair_local.txt
+++ b/doc/src/compute_pair_local.txt
@@ -62,10 +62,17 @@ pair styles do not define any additional quantities, so N = 0.  An
 example of ones that do are the "granular pair styles"_pair_gran.html
 which calculate the tangential force between two particles and return
 its components and magnitude acting on atom I for N = 1,2,3,4.  See
-individual pair styles for details. When using hybrid pair styles,
-these quantities are the combined lists of the individual quantities
-for the pair styles active for a given pair of atom types padded with
-zeros.
+individual pair styles for details. When using pair style {hybrid},
+the output will be that of the Nth quantity from the active sub-style
+active or 0.0. The maximum allowed N is the maximum of any sub-style.
+When using pair style {hybrid/overlay} all additional properties of
+all pair styles are available for output, but the values of inactive
+sub-styles for a given pair of atom types will be 0.0. Thus if there
+are, for example, 3 sub-styles and 2 of them have additional output
+(3 and 4 items, respectively), the maximum N would be 7 and {p1}, {p2},
+and {p3} would refer to the first 3 additional properties and the
+remaining allowed parameters {p4} to {p7} would address properties {p1}
+to {p4} of the second sub-style with additional properties.
 
 The value {dist} will be in distance "units"_units.html.  The value
 {eng} will be in energy "units"_units.html.  The values {force}, {fx},
@@ -129,7 +136,7 @@ options.
 The output for {dist} will be in distance "units"_units.html.  The
 output for {eng} will be in energy "units"_units.html.  The output for
 {force}, {fx}, {fy}, and {fz} will be in force "units"_units.html.
-The outpur for {pN} will be in whatever units the pair style defines.
+The output for {pN} will be in whatever units the pair style defines.
 
 [Restrictions:] none
 

From 1f9decadf8a44a4c2e4138871531657de7d3e9be Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 08:03:02 -0400
Subject: [PATCH 750/760] fix typo

---
 doc/src/Build_extras.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index b0bf0c9cd6..92b6314004 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -802,7 +802,7 @@ dir, using a command like these, which simply invoke the
 lib/h5md/Install.py script with the specified args:
 
 make lib-h5md                     # print help message
-make lib-hm5d args="-m h5cc"      # build with h5cc compiler :pre
+make lib-h5md args="-m h5cc"      # build with h5cc compiler :pre
 
 The build should produce two files: lib/h5md/libch5md.a and
 lib/h5md/Makefile.lammps.  The latter is copied from an existing

From 7386956dc5b3275339f6d13515a4ea63fe450e46 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 08:52:09 -0400
Subject: [PATCH 751/760] remove misspelled word from false positives list

---
 doc/utils/sphinx-config/false_positives.txt | 1 -
 1 file changed, 1 deletion(-)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 6d5112b4c7..3ce7c4d975 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -2044,7 +2044,6 @@ Otype
 Ouldridge
 outfile
 outmost
-outpur
 outputss
 Ouyang
 overlayed

From 548fd40e9a44abe483a147483f55500309031981 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 09:15:39 -0400
Subject: [PATCH 752/760] make certain that nvalues class member is initialized

---
 src/fix_langevin.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index a050e5a13a..1e86a90218 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -92,6 +92,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0;
   ascale = 0.0;
   gjfflag = 0;
+  nvalues = 0;
   oflag = 0;
   tallyflag = 0;
   zeroflag = 0;

From ca301f040b838fa79ab30137e5014951cbf4c610 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 09:47:02 -0400
Subject: [PATCH 753/760] add missing include for compiling with intel
 compilers without TBB

---
 src/memory.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/memory.cpp b/src/memory.cpp
index a513dde6c2..4374882efe 100644
--- a/src/memory.cpp
+++ b/src/memory.cpp
@@ -20,6 +20,7 @@
 #define LMP_USE_TBB_ALLOCATOR
 #include "tbb/scalable_allocator.h"
 #else
+#include <cstring>
 #include <malloc.h>
 #endif
 #endif

From 5a07db8465ecc0058ed5686212d033c379a9c374 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 12:07:39 -0400
Subject: [PATCH 754/760] tweak docs for dump_modify units command some more

---
 doc/src/compute_pair_local.txt | 29 ++++++++++++++++++-----------
 1 file changed, 18 insertions(+), 11 deletions(-)

diff --git a/doc/src/compute_pair_local.txt b/doc/src/compute_pair_local.txt
index 5b507d447c..10ff689582 100644
--- a/doc/src/compute_pair_local.txt
+++ b/doc/src/compute_pair_local.txt
@@ -62,17 +62,24 @@ pair styles do not define any additional quantities, so N = 0.  An
 example of ones that do are the "granular pair styles"_pair_gran.html
 which calculate the tangential force between two particles and return
 its components and magnitude acting on atom I for N = 1,2,3,4.  See
-individual pair styles for details. When using pair style {hybrid},
-the output will be that of the Nth quantity from the active sub-style
-active or 0.0. The maximum allowed N is the maximum of any sub-style.
-When using pair style {hybrid/overlay} all additional properties of
-all pair styles are available for output, but the values of inactive
-sub-styles for a given pair of atom types will be 0.0. Thus if there
-are, for example, 3 sub-styles and 2 of them have additional output
-(3 and 4 items, respectively), the maximum N would be 7 and {p1}, {p2},
-and {p3} would refer to the first 3 additional properties and the
-remaining allowed parameters {p4} to {p7} would address properties {p1}
-to {p4} of the second sub-style with additional properties.
+individual pair styles for details.
+
+When using {pN} with pair style {hybrid}, the output will be the Nth
+quantity from the sub-style that computes the pairwise interaction
+(based on atom types).  If that sub-style does not define a {pN},
+the output will be 0.0.  The maximum allowed N is the maximum number
+of quantities provided by any sub-style.
+
+When using {pN} with pair style {hybrid/overlay} the quantities
+from all sub-styles that provide them are concatenated together
+into one long list. For example, if there are 3 sub-styles and
+2 of them have additional output (with 3 and 4 quantities,
+respectively), then 7 values ({p1} up to {p7}) are defined.
+The values {p1} to {p3} refer to quantities defined by the first
+of the two sub-styles.  Values {p4} to {p7} refer to quantities
+from the second of the two sub-styles.  If the referenced {pN}
+is not computed for the specific pairwise interaction (based on
+atom types), then the output will be 0.0.
 
 The value {dist} will be in distance "units"_units.html.  The value
 {eng} will be in energy "units"_units.html.  The values {force}, {fx},

From 4593e159efaee27ea6a8be67914762ca54e9c789 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 12:25:23 -0400
Subject: [PATCH 755/760] update docs to indicate KOKKOS support for dihedral
 style harmonic

---
 doc/src/Commands_bond.txt     | 2 +-
 doc/src/dihedral_harmonic.txt | 1 +
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/doc/src/Commands_bond.txt b/doc/src/Commands_bond.txt
index 40c2d0283a..aecbf4cca0 100644
--- a/doc/src/Commands_bond.txt
+++ b/doc/src/Commands_bond.txt
@@ -108,7 +108,7 @@ OPT.
 "class2 (ko)"_dihedral_class2.html,
 "cosine/shift/exp (o)"_dihedral_cosine_shift_exp.html,
 "fourier (io)"_dihedral_fourier.html,
-"harmonic (io)"_dihedral_harmonic.html,
+"harmonic (iko)"_dihedral_harmonic.html,
 "helix (o)"_dihedral_helix.html,
 "multi/harmonic (o)"_dihedral_multi_harmonic.html,
 "nharmonic (o)"_dihedral_nharmonic.html,
diff --git a/doc/src/dihedral_harmonic.txt b/doc/src/dihedral_harmonic.txt
index 27bc04f9df..b4071c863c 100644
--- a/doc/src/dihedral_harmonic.txt
+++ b/doc/src/dihedral_harmonic.txt
@@ -8,6 +8,7 @@
 
 dihedral_style harmonic command :h3
 dihedral_style harmonic/intel command :h3
+dihedral_style harmonic/kk command :h3
 dihedral_style harmonic/omp command :h3
 
 [Syntax:]

From d62ef0df82d3848e6bb8056fe9cb18151b5f44fc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 07:33:22 -0400
Subject: [PATCH 756/760] add omitted cmake entries for recent KOKKOS package
 changes

---
 cmake/Modules/Packages/KOKKOS.cmake | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index 0e5bf70a41..cc1e051629 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -17,6 +17,8 @@ if(PKG_KOKKOS)
                          ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp

From 790d7d9fae8c6cc6e9bb4ad54953550a769df608 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 13 Sep 2019 15:59:25 -0600
Subject: [PATCH 757/760] Added log files and updated README

---
 examples/README                             |   1 +
 examples/steinhardt/log.13Sept18.bcc.g++.1  | 176 +++++++++++++++
 examples/steinhardt/log.13Sept18.bcc.g++.4  | 176 +++++++++++++++
 examples/steinhardt/log.13Sept18.fcc.g++.1  | 172 ++++++++++++++
 examples/steinhardt/log.13Sept18.fcc.g++.4  | 172 ++++++++++++++
 examples/steinhardt/log.13Sept18.icos.g++.1 | 235 ++++++++++++++++++++
 examples/steinhardt/log.13Sept18.icos.g++.4 | 235 ++++++++++++++++++++
 7 files changed, 1167 insertions(+)
 create mode 100644 examples/steinhardt/log.13Sept18.bcc.g++.1
 create mode 100644 examples/steinhardt/log.13Sept18.bcc.g++.4
 create mode 100644 examples/steinhardt/log.13Sept18.fcc.g++.1
 create mode 100644 examples/steinhardt/log.13Sept18.fcc.g++.4
 create mode 100644 examples/steinhardt/log.13Sept18.icos.g++.1
 create mode 100644 examples/steinhardt/log.13Sept18.icos.g++.4

diff --git a/examples/README b/examples/README
index dbfdb3363b..46148aea8b 100644
--- a/examples/README
+++ b/examples/README
@@ -105,6 +105,7 @@ shear:    sideways shear applied to 2d solid, with and without a void
 snap:     use of SNAP potential for Ta
 srd:      stochastic rotation dynamics (SRD) particles as solvent
 snap:     NVE dynamics for BCC tantalum crystal using SNAP potential
+steinhardt: Steinhardt-Nelson Q_l and W_l parameters usng orientorder/atom
 streitz:  Streitz-Mintmire potential for Al2O3
 tad:      temperature-accelerated dynamics of vacancy diffusion in bulk Si
 threebody: regression test input for a variety of manybody potentials
diff --git a/examples/steinhardt/log.13Sept18.bcc.g++.1 b/examples/steinhardt/log.13Sept18.bcc.g++.1
new file mode 100644
index 0000000000..b0a82fca90
--- /dev/null
+++ b/examples/steinhardt/log.13Sept18.bcc.g++.1
@@ -0,0 +1,176 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Steinhardt-Nelson bond orientational order parameters for BCC
+
+variable  	rcut equal 3.0
+
+boundary	p p p
+
+atom_style	atomic
+neighbor	0.3 bin
+neigh_modify	delay 5
+
+# create geometry
+
+lattice		bcc 1.0
+Lattice spacing in x,y,z = 1.25992 1.25992 1.25992
+region		box block 0 3 0 3 0 3
+create_box	1 box
+Created orthogonal box = (0 0 0) to (3.77976 3.77976 3.77976)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 54 atoms
+  create_atoms CPU = 0.000282049 secs
+
+mass		1 1.0
+
+# LJ potentials
+
+pair_style	lj/cut ${rcut}
+pair_style	lj/cut 3
+pair_coeff	* * 1.0 1.0 ${rcut}
+pair_coeff	* * 1.0 1.0 3
+
+# 14 neighbors, perfect crystal
+
+compute 	qlwlhat all orientorder/atom degrees 6 2 4 6 8 10 12 nnn 14 wl/hat yes
+compute 	avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] c_qlwlhat[6]
+compute 	avwlhat all reduce ave c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] c_qlwlhat[11] c_qlwlhat[12]
+
+thermo_style    custom step temp epair etotal c_avql[*] c_avwlhat[*]
+
+run		0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute orientorder/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes
+Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avql[6] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] c_avwlhat[6] 
+       0            0   -7.8104466   -7.8104466 8.6570408e-17  0.036369648   0.51068823   0.42932247   0.19519122   0.40479919            0   0.15931737  0.013160601  0.058454791 -0.090130212 -0.049573639 
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 54 atoms
+
+209.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 9.537e-07  |            |       |100.00
+
+Nlocal:    54 ave 54 max 54 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1187 ave 1187 max 1187 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    4536 ave 4536 max 4536 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  9072 ave 9072 max 9072 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 9072
+Ave neighs/atom = 168
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# check Q_l values
+
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+print "Comparison with reference values of Q_l "
+Comparison with reference values of Q_l 
+print "   [Table I in W. Mickel, S. C. Kapfer,"
+   [Table I in W. Mickel, S. C. Kapfer,
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+   G. E. Schroeder-Turkand, K. Mecke, 
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+   J. Chem. Phys. 138, 044501 (2013).]
+print " "
+ 
+
+variable 	q2ref equal 0.0
+variable 	q4ref equal 0.036
+variable 	q6ref equal 0.511
+variable 	q8ref equal 0.429
+variable 	q10ref equal 0.195
+variable 	q12ref equal 0.405
+
+variable 	q2 equal c_avql[1]
+variable 	q4 equal c_avql[2]
+variable 	q6 equal c_avql[3]
+variable 	q8 equal c_avql[4]
+variable 	q10 equal c_avql[5]
+variable 	q12 equal c_avql[6]
+
+print "q2     = $(v_q2:%10.6f) delta = $(v_q2-v_q2ref:%10.4f)"
+q2     =   0.000000 delta =     0.0000
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+q4     =   0.036370 delta =     0.0004
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+q6     =   0.510688 delta =    -0.0003
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+q8     =   0.429322 delta =     0.0003
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+q10    =   0.195191 delta =     0.0002
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+q12    =   0.404799 delta =    -0.0002
+
+# check W_l_hat values
+
+print " "
+ 
+print "Comparison with reference values of W_l_hat"
+Comparison with reference values of W_l_hat
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, 
+print "   Phys. Rev. B 28, 784 (1983).]"
+   Phys. Rev. B 28, 784 (1983).]
+print " "
+ 
+
+variable 	w4hatref equal 0.159317
+variable 	w6hatref equal 0.013161
+variable 	w8hatref equal -0.058455
+variable 	w10hatref equal -0.090130
+
+variable 	w4hat equal c_avwlhat[2]
+variable 	w6hat equal c_avwlhat[3]
+variable 	w8hat equal c_avwlhat[4]
+variable 	w10hat equal c_avwlhat[5]
+
+print "w4hat  = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)"
+w4hat  =   0.159317 delta =   0.000000
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+w6hat  =   0.013161 delta =  -0.000000
+print "w8hat  = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)"
+w8hat  =   0.058455 delta =   0.116910
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+w10hat =  -0.090130 delta =  -0.000000
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+Total wall time: 0:00:00
diff --git a/examples/steinhardt/log.13Sept18.bcc.g++.4 b/examples/steinhardt/log.13Sept18.bcc.g++.4
new file mode 100644
index 0000000000..ee1f0c69c1
--- /dev/null
+++ b/examples/steinhardt/log.13Sept18.bcc.g++.4
@@ -0,0 +1,176 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Steinhardt-Nelson bond orientational order parameters for BCC
+
+variable  	rcut equal 3.0
+
+boundary	p p p
+
+atom_style	atomic
+neighbor	0.3 bin
+neigh_modify	delay 5
+
+# create geometry
+
+lattice		bcc 1.0
+Lattice spacing in x,y,z = 1.25992 1.25992 1.25992
+region		box block 0 3 0 3 0 3
+create_box	1 box
+Created orthogonal box = (0 0 0) to (3.77976 3.77976 3.77976)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 54 atoms
+  create_atoms CPU = 0.000533104 secs
+
+mass		1 1.0
+
+# LJ potentials
+
+pair_style	lj/cut ${rcut}
+pair_style	lj/cut 3
+pair_coeff	* * 1.0 1.0 ${rcut}
+pair_coeff	* * 1.0 1.0 3
+
+# 14 neighbors, perfect crystal
+
+compute 	qlwlhat all orientorder/atom degrees 6 2 4 6 8 10 12 nnn 14 wl/hat yes
+compute 	avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] c_qlwlhat[6]
+compute 	avwlhat all reduce ave c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] c_qlwlhat[11] c_qlwlhat[12]
+
+thermo_style    custom step temp epair etotal c_avql[*] c_avwlhat[*]
+
+run		0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute orientorder/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.722 | 3.722 | 3.722 Mbytes
+Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avql[6] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] c_avwlhat[6] 
+       0            0   -7.8104466   -7.8104466 8.6382997e-17  0.036369648   0.51068823   0.42932247   0.19519122   0.40479919            0   0.15931737  0.013160601  0.058454791 -0.090130212 -0.049573639 
+Loop time of 3.99351e-06 on 4 procs for 0 steps with 54 atoms
+
+87.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.994e-06  |            |       |100.00
+
+Nlocal:    13.5 ave 15 max 12 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:    819.5 ave 821 max 818 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    1134 ave 1260 max 1008 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+FullNghs:  2268 ave 2520 max 2016 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 9072
+Ave neighs/atom = 168
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# check Q_l values
+
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+print "Comparison with reference values of Q_l "
+Comparison with reference values of Q_l 
+print "   [Table I in W. Mickel, S. C. Kapfer,"
+   [Table I in W. Mickel, S. C. Kapfer,
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+   G. E. Schroeder-Turkand, K. Mecke, 
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+   J. Chem. Phys. 138, 044501 (2013).]
+print " "
+ 
+
+variable 	q2ref equal 0.0
+variable 	q4ref equal 0.036
+variable 	q6ref equal 0.511
+variable 	q8ref equal 0.429
+variable 	q10ref equal 0.195
+variable 	q12ref equal 0.405
+
+variable 	q2 equal c_avql[1]
+variable 	q4 equal c_avql[2]
+variable 	q6 equal c_avql[3]
+variable 	q8 equal c_avql[4]
+variable 	q10 equal c_avql[5]
+variable 	q12 equal c_avql[6]
+
+print "q2     = $(v_q2:%10.6f) delta = $(v_q2-v_q2ref:%10.4f)"
+q2     =   0.000000 delta =     0.0000
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+q4     =   0.036370 delta =     0.0004
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+q6     =   0.510688 delta =    -0.0003
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+q8     =   0.429322 delta =     0.0003
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+q10    =   0.195191 delta =     0.0002
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+q12    =   0.404799 delta =    -0.0002
+
+# check W_l_hat values
+
+print " "
+ 
+print "Comparison with reference values of W_l_hat"
+Comparison with reference values of W_l_hat
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, 
+print "   Phys. Rev. B 28, 784 (1983).]"
+   Phys. Rev. B 28, 784 (1983).]
+print " "
+ 
+
+variable 	w4hatref equal 0.159317
+variable 	w6hatref equal 0.013161
+variable 	w8hatref equal -0.058455
+variable 	w10hatref equal -0.090130
+
+variable 	w4hat equal c_avwlhat[2]
+variable 	w6hat equal c_avwlhat[3]
+variable 	w8hat equal c_avwlhat[4]
+variable 	w10hat equal c_avwlhat[5]
+
+print "w4hat  = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)"
+w4hat  =   0.159317 delta =   0.000000
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+w6hat  =   0.013161 delta =  -0.000000
+print "w8hat  = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)"
+w8hat  =   0.058455 delta =   0.116910
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+w10hat =  -0.090130 delta =  -0.000000
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+Total wall time: 0:00:00
diff --git a/examples/steinhardt/log.13Sept18.fcc.g++.1 b/examples/steinhardt/log.13Sept18.fcc.g++.1
new file mode 100644
index 0000000000..a34a33d7b1
--- /dev/null
+++ b/examples/steinhardt/log.13Sept18.fcc.g++.1
@@ -0,0 +1,172 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Steinhardt-Nelson bond orientational order parameters for FCC
+
+variable  	rcut equal 3.0
+
+boundary	p p p
+
+atom_style	atomic
+neighbor	0.3 bin
+neigh_modify	delay 5
+
+# create geometry
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
+region		box block 0 3 0 3 0 3
+create_box	1 box
+Created orthogonal box = (0 0 0) to (4.7622 4.7622 4.7622)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 108 atoms
+  create_atoms CPU = 0.000289917 secs
+
+mass		1 1.0
+
+# LJ potentials
+
+pair_style	lj/cut ${rcut}
+pair_style	lj/cut 3
+pair_coeff	* * 1.0 1.0 ${rcut}
+pair_coeff	* * 1.0 1.0 3
+
+# 12 neighbors, perfect crystal
+
+compute 	qlwlhat all orientorder/atom wl/hat yes
+compute 	avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5]
+compute 	avwlhat all reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10]
+
+thermo_style    custom step temp epair etotal c_avql[*] c_avwlhat[*]
+
+run		0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute orientorder/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.767 | 3.767 | 3.767 Mbytes
+Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] 
+       0            0   -8.1295091   -8.1295091   0.19094065   0.57452426   0.40391456  0.012857043   0.60008302  -0.15931737 -0.013160601  0.058454791 -0.090130212  0.087390889 
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 108 atoms
+
+209.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 9.537e-07  |            |       |100.00
+
+Nlocal:    108 ave 108 max 108 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1580 ave 1580 max 1580 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    7560 ave 7560 max 7560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  15120 ave 15120 max 15120 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15120
+Ave neighs/atom = 140
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# check Q_l values
+
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+print "Comparison with reference values of Q_l "
+Comparison with reference values of Q_l 
+print "   [Table I in W. Mickel, S. C. Kapfer,"
+   [Table I in W. Mickel, S. C. Kapfer,
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+   G. E. Schroeder-Turkand, K. Mecke, 
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+   J. Chem. Phys. 138, 044501 (2013).]
+print " "
+ 
+
+variable 	q4ref equal 0.190
+variable 	q6ref equal 0.575
+variable 	q8ref equal 0.404
+variable 	q10ref equal 0.013
+variable 	q12ref equal 0.600
+
+variable 	q4 equal c_avql[1]
+variable 	q6 equal c_avql[2]
+variable 	q8 equal c_avql[3]
+variable 	q10 equal c_avql[4]
+variable 	q12 equal c_avql[5]
+
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+q4     =   0.190941 delta =     0.0009
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+q6     =   0.574524 delta =    -0.0005
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+q8     =   0.403915 delta =    -0.0001
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+q10    =   0.012857 delta =    -0.0001
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+q12    =   0.600083 delta =     0.0001
+
+# check W_l_hat values
+
+print " "
+ 
+print "Comparison with reference values of W_l_hat"
+Comparison with reference values of W_l_hat
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, 
+print "   Phys. Rev. B 28, 784 (1983).]"
+   Phys. Rev. B 28, 784 (1983).]
+print " "
+ 
+
+variable 	w4hatref equal -0.159316
+variable 	w6hatref equal -0.013161
+variable 	w8hatref equal 0.058454
+variable 	w10hatref equal -0.090128
+
+variable 	w4hat equal c_avwlhat[1]
+variable 	w6hat equal c_avwlhat[2]
+variable 	w8hat equal c_avwlhat[3]
+variable 	w10hat equal c_avwlhat[4]
+
+print "w4hat  = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)"
+w4hat  =  -0.159317 delta =  -0.000001
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+w6hat  =  -0.013161 delta =   0.000000
+print "w8hat  = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)"
+w8hat  =   0.058455 delta =   0.000001
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+w10hat =  -0.090130 delta =  -0.000002
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+Total wall time: 0:00:00
diff --git a/examples/steinhardt/log.13Sept18.fcc.g++.4 b/examples/steinhardt/log.13Sept18.fcc.g++.4
new file mode 100644
index 0000000000..8573488be6
--- /dev/null
+++ b/examples/steinhardt/log.13Sept18.fcc.g++.4
@@ -0,0 +1,172 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Steinhardt-Nelson bond orientational order parameters for FCC
+
+variable  	rcut equal 3.0
+
+boundary	p p p
+
+atom_style	atomic
+neighbor	0.3 bin
+neigh_modify	delay 5
+
+# create geometry
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
+region		box block 0 3 0 3 0 3
+create_box	1 box
+Created orthogonal box = (0 0 0) to (4.7622 4.7622 4.7622)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 108 atoms
+  create_atoms CPU = 0.000549078 secs
+
+mass		1 1.0
+
+# LJ potentials
+
+pair_style	lj/cut ${rcut}
+pair_style	lj/cut 3
+pair_coeff	* * 1.0 1.0 ${rcut}
+pair_coeff	* * 1.0 1.0 3
+
+# 12 neighbors, perfect crystal
+
+compute 	qlwlhat all orientorder/atom wl/hat yes
+compute 	avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5]
+compute 	avwlhat all reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10]
+
+thermo_style    custom step temp epair etotal c_avql[*] c_avwlhat[*]
+
+run		0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute orientorder/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.737 | 3.737 | 3.737 Mbytes
+Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] 
+       0            0   -8.1295091   -8.1295091   0.19094065   0.57452426   0.40391456  0.012857043   0.60008302  -0.15931737 -0.013160601  0.058454791 -0.090130212  0.087390889 
+Loop time of 3.09944e-06 on 4 procs for 0 steps with 108 atoms
+
+88.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.099e-06  |            |       |100.00
+
+Nlocal:    27 ave 27 max 27 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    1053 ave 1053 max 1053 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    1890 ave 1890 max 1890 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  3780 ave 3780 max 3780 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15120
+Ave neighs/atom = 140
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# check Q_l values
+
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+print "Comparison with reference values of Q_l "
+Comparison with reference values of Q_l 
+print "   [Table I in W. Mickel, S. C. Kapfer,"
+   [Table I in W. Mickel, S. C. Kapfer,
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+   G. E. Schroeder-Turkand, K. Mecke, 
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+   J. Chem. Phys. 138, 044501 (2013).]
+print " "
+ 
+
+variable 	q4ref equal 0.190
+variable 	q6ref equal 0.575
+variable 	q8ref equal 0.404
+variable 	q10ref equal 0.013
+variable 	q12ref equal 0.600
+
+variable 	q4 equal c_avql[1]
+variable 	q6 equal c_avql[2]
+variable 	q8 equal c_avql[3]
+variable 	q10 equal c_avql[4]
+variable 	q12 equal c_avql[5]
+
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+q4     =   0.190941 delta =     0.0009
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+q6     =   0.574524 delta =    -0.0005
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+q8     =   0.403915 delta =    -0.0001
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+q10    =   0.012857 delta =    -0.0001
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+q12    =   0.600083 delta =     0.0001
+
+# check W_l_hat values
+
+print " "
+ 
+print "Comparison with reference values of W_l_hat"
+Comparison with reference values of W_l_hat
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, 
+print "   Phys. Rev. B 28, 784 (1983).]"
+   Phys. Rev. B 28, 784 (1983).]
+print " "
+ 
+
+variable 	w4hatref equal -0.159316
+variable 	w6hatref equal -0.013161
+variable 	w8hatref equal 0.058454
+variable 	w10hatref equal -0.090128
+
+variable 	w4hat equal c_avwlhat[1]
+variable 	w6hat equal c_avwlhat[2]
+variable 	w8hat equal c_avwlhat[3]
+variable 	w10hat equal c_avwlhat[4]
+
+print "w4hat  = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)"
+w4hat  =  -0.159317 delta =  -0.000001
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+w6hat  =  -0.013161 delta =   0.000000
+print "w8hat  = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)"
+w8hat  =   0.058455 delta =   0.000001
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+w10hat =  -0.090130 delta =  -0.000002
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+Total wall time: 0:00:00
diff --git a/examples/steinhardt/log.13Sept18.icos.g++.1 b/examples/steinhardt/log.13Sept18.icos.g++.1
new file mode 100644
index 0000000000..f42fd346db
--- /dev/null
+++ b/examples/steinhardt/log.13Sept18.icos.g++.1
@@ -0,0 +1,235 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Steinhardt-Nelson bond orientational order parameters for icosahedral cluster
+# W_6_hat is sensitive to icosohedral order
+
+variable        rcut equal 1.2 # a bit bigger than LJ Rmin
+variable        rcutred equal 0.75 # a bit bigger than 1/sqrt(2)
+
+# create a perfect fcc crystallite
+
+atom_style	atomic
+boundary	s s s
+lattice		fcc 1.0 # neighbors at LJ Rmin
+Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
+region		box block 0 2 0 2 0 2
+create_box	1 box
+Created orthogonal box = (0 0 0) to (3.1748 3.1748 3.1748)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 63 atoms
+  create_atoms CPU = 0.000341177 secs
+mass		1 1.0
+
+region 		centralatom sphere 1 1 1 0.0 side in
+group 		centralatom region centralatom
+1 atoms in group centralatom
+
+region 		mysphere sphere 1 1 1 ${rcutred} side out
+region 		mysphere sphere 1 1 1 0.75 side out
+delete_atoms 	region mysphere
+Deleted 50 atoms, new total = 13
+
+# LJ potential
+
+pair_style	lj/cut 100.0
+pair_coeff	* * 1.0 1.0 100.0
+
+# define output for central atom
+
+compute 	qlwlhat all orientorder/atom wl/hat yes cutoff ${rcut} nnn NULL
+compute 	qlwlhat all orientorder/atom wl/hat yes cutoff 1.2 nnn NULL
+compute 	avql centralatom reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5]
+compute 	avwlhat centralatom reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10]
+variable	q6 equal c_avql[2]
+variable	w6hat equal c_avwlhat[2]
+
+compute 	mype all pe/atom
+compute 	centralatompe centralatom reduce ave c_mype
+
+# gently equilibrate the crystallite
+
+velocity     	all create 0.001 482748
+fix	     	1 all nve
+neighbor	0.3 bin
+neigh_modify	every 1 check no delay 0
+timestep	0.003
+thermo_style    custom step temp epair etotal c_centralatompe v_q6 v_w6hat
+thermo		10
+
+run		10
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 100.3
+  ghost atom cutoff = 100.3
+  binsize = 50.15, bins = 1 1 1
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute orientorder/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 60.87 | 60.87 | 60.87 Mbytes
+Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat 
+       0        0.001    -3.134107   -3.1327224           -6   0.57452426 -0.013160601 
+      10 0.0021974351   -3.1357656    -3.132723   -5.9995795   0.57450739 -0.013160482 
+Loop time of 0.210631 on 1 procs for 10 steps with 13 atoms
+
+Performance: 12305.887 tau/day, 47.476 timesteps/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 |   0.0 |  0.01
+Neigh   | 0.13335    | 0.13335    | 0.13335    |   0.0 | 63.31
+Comm    | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 |   0.0 |  0.01
+Output  | 0.033121   | 0.033121   | 0.033121   |   0.0 | 15.72
+Modify  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.01
+Other   |            | 0.0441     |            |       | 20.94
+
+Nlocal:    13 ave 13 max 13 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    78 ave 78 max 78 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  156 ave 156 max 156 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 156
+Ave neighs/atom = 12
+Neighbor list builds = 10
+Dangerous builds not checked
+
+# quench to icosehedral cluster
+
+minimize      	1.0e-10 1.0e-6 100 1000
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
+Per MPI rank memory allocation (min/avg/max) = 113 | 113 | 113 Mbytes
+Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat 
+      10 0.0021974351   -3.1357656    -3.132723   -5.9995795   0.57450739 -0.013160482 
+      20 0.0021974351   -3.1449631   -3.1419205   -5.9766502   0.57452794  -0.01317299 
+      30 0.0021974351    -3.377441   -3.3743984   -5.6930377   0.65479437  -0.16922776 
+      40 0.0021974351   -3.4096335   -3.4065909   -5.6325443   0.66328926  -0.16975382 
+      49 0.0021974351    -3.409754   -3.4067114   -5.6323333   0.66332496  -0.16975389 
+Loop time of 0.0821278 on 1 procs for 39 steps with 13 atoms
+
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+        -3.13576562743     -3.40975395481     -3.40975395503
+  Force two-norm initial, final = 6.44841 0.000945077
+  Force max component initial, final = 1.43234 0.000348946
+  Final line search alpha, max atom move = 1 0.000348946
+  Iterations, force evaluations = 39 94
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.00020051 | 0.00020051 | 0.00020051 |   0.0 |  0.24
+Neigh   | 0.024762   | 0.024762   | 0.024762   |   0.0 | 30.15
+Comm    | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 |   0.0 |  0.02
+Output  | 0.048263   | 0.048263   | 0.048263   |   0.0 | 58.77
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.00889    |            |       | 10.82
+
+Nlocal:    13 ave 13 max 13 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    78 ave 78 max 78 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  156 ave 156 max 156 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 156
+Ave neighs/atom = 12
+Neighbor list builds = 3
+Dangerous builds not checked
+
+# check Q_l values
+
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+print "Comparison with reference values of Q_l "
+Comparison with reference values of Q_l 
+print "   [Table I in W. Mickel, S. C. Kapfer,"
+   [Table I in W. Mickel, S. C. Kapfer,
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+   G. E. Schroeder-Turkand, K. Mecke, 
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+   J. Chem. Phys. 138, 044501 (2013).]
+print " "
+ 
+
+variable 	q4ref equal 0.0
+variable 	q6ref equal 0.663
+variable 	q8ref equal 0.0
+variable 	q10ref equal 0.363
+variable 	q12ref equal 0.585
+
+variable 	q4 equal c_avql[1]
+variable 	q6 equal c_avql[2]
+variable 	q8 equal c_avql[3]
+variable 	q10 equal c_avql[4]
+variable 	q12 equal c_avql[5]
+
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+q4     =   0.000002 delta =     0.0000
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+q6     =   0.663325 delta =     0.0003
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+q8     =   0.000003 delta =     0.0000
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+q10    =   0.362951 delta =    -0.0000
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+q12    =   0.585423 delta =     0.0004
+
+# check W_l_hat values
+
+print " "
+ 
+print "Comparison with reference values of W_l_hat"
+Comparison with reference values of W_l_hat
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, 
+print "   Phys. Rev. B 28, 784 (1983).]"
+   Phys. Rev. B 28, 784 (1983).]
+print " "
+ 
+
+variable 	w6hatref equal -0.169754
+variable 	w10hatref equal -0.093967
+
+variable 	w4hat equal c_avwlhat[1]
+variable 	w6hat equal c_avwlhat[2]
+variable 	w8hat equal c_avwlhat[3]
+variable 	w10hat equal c_avwlhat[4]
+variable 	w12hat equal c_avwlhat[5]
+
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+w6hat  =  -0.169754 delta =   0.000000
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+w10hat =  -0.093968 delta =  -0.000001
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+
+Total wall time: 0:00:00
diff --git a/examples/steinhardt/log.13Sept18.icos.g++.4 b/examples/steinhardt/log.13Sept18.icos.g++.4
new file mode 100644
index 0000000000..d64e179c8f
--- /dev/null
+++ b/examples/steinhardt/log.13Sept18.icos.g++.4
@@ -0,0 +1,235 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Steinhardt-Nelson bond orientational order parameters for icosahedral cluster
+# W_6_hat is sensitive to icosohedral order
+
+variable        rcut equal 1.2 # a bit bigger than LJ Rmin
+variable        rcutred equal 0.75 # a bit bigger than 1/sqrt(2)
+
+# create a perfect fcc crystallite
+
+atom_style	atomic
+boundary	s s s
+lattice		fcc 1.0 # neighbors at LJ Rmin
+Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
+region		box block 0 2 0 2 0 2
+create_box	1 box
+Created orthogonal box = (0 0 0) to (3.1748 3.1748 3.1748)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 63 atoms
+  create_atoms CPU = 0.000592947 secs
+mass		1 1.0
+
+region 		centralatom sphere 1 1 1 0.0 side in
+group 		centralatom region centralatom
+1 atoms in group centralatom
+
+region 		mysphere sphere 1 1 1 ${rcutred} side out
+region 		mysphere sphere 1 1 1 0.75 side out
+delete_atoms 	region mysphere
+Deleted 50 atoms, new total = 13
+
+# LJ potential
+
+pair_style	lj/cut 100.0
+pair_coeff	* * 1.0 1.0 100.0
+
+# define output for central atom
+
+compute 	qlwlhat all orientorder/atom wl/hat yes cutoff ${rcut} nnn NULL
+compute 	qlwlhat all orientorder/atom wl/hat yes cutoff 1.2 nnn NULL
+compute 	avql centralatom reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5]
+compute 	avwlhat centralatom reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10]
+variable	q6 equal c_avql[2]
+variable	w6hat equal c_avwlhat[2]
+
+compute 	mype all pe/atom
+compute 	centralatompe centralatom reduce ave c_mype
+
+# gently equilibrate the crystallite
+
+velocity     	all create 0.001 482748
+fix	     	1 all nve
+neighbor	0.3 bin
+neigh_modify	every 1 check no delay 0
+timestep	0.003
+thermo_style    custom step temp epair etotal c_centralatompe v_q6 v_w6hat
+thermo		10
+
+run		10
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 100.3
+  ghost atom cutoff = 100.3
+  binsize = 50.15, bins = 1 1 1
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute orientorder/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 60.76 | 60.76 | 60.76 Mbytes
+Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat 
+       0        0.001    -3.134107   -3.1327224           -6   0.57452426 -0.013160601 
+      10 0.0021821015   -3.1357444    -3.132723   -5.9994885   0.57450756 -0.013160431 
+Loop time of 0.15387 on 4 procs for 10 steps with 13 atoms
+
+Performance: 16845.410 tau/day, 64.990 timesteps/s
+99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.7752e-06 | 1.7285e-05 | 2.9087e-05 |   0.0 |  0.01
+Neigh   | 0.055218   | 0.065482   | 0.073829   |   2.9 | 42.56
+Comm    | 0.0061202  | 0.018279   | 0.028283   |   6.3 | 11.88
+Output  | 0.020282   | 0.020287   | 0.020298   |   0.0 | 13.18
+Modify  | 2.7895e-05 | 2.8968e-05 | 2.9802e-05 |   0.0 |  0.02
+Other   |            | 0.04978    |            |       | 32.35
+
+Nlocal:    3.25 ave 4 max 2 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Nghost:    9.75 ave 11 max 9 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:    19.5 ave 35 max 7 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+FullNghs:  39 ave 48 max 24 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+
+Total # of neighbors = 156
+Ave neighs/atom = 12
+Neighbor list builds = 10
+Dangerous builds not checked
+
+# quench to icosehedral cluster
+
+minimize      	1.0e-10 1.0e-6 100 1000
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
+Per MPI rank memory allocation (min/avg/max) = 112.9 | 112.9 | 112.9 Mbytes
+Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat 
+      10 0.0021821015   -3.1357444    -3.132723   -5.9994885   0.57450756 -0.013160431 
+      20 0.0021821015   -3.1449613   -3.1419399   -5.9764731   0.57452454  -0.01316152 
+      30 0.0021821015   -3.3366586   -3.3336372   -5.7717004   0.63679987  -0.16411081 
+      40 0.0021821015   -3.4097262   -3.4067048   -5.6321229   0.66331761  -0.16975374 
+      49 0.0021821015    -3.409754   -3.4067326   -5.6323347   0.66332496  -0.16975389 
+Loop time of 0.0932837 on 4 procs for 39 steps with 13 atoms
+
+97.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+        -3.13574438249     -3.40975395519     -3.40975395529
+  Force two-norm initial, final = 6.46606 0.000429142
+  Force max component initial, final = 1.45519 0.000196446
+  Final line search alpha, max atom move = 1 0.000196446
+  Iterations, force evaluations = 39 98
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.4121e-05 | 9.0897e-05 | 0.00014281 |   0.0 |  0.10
+Neigh   | 0.019662   | 0.02379    | 0.03176    |   3.0 | 25.50
+Comm    | 0.0072601  | 0.014304   | 0.019575   |   3.8 | 15.33
+Output  | 0.033646   | 0.033654   | 0.03368    |   0.0 | 36.08
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.02144    |            |       | 22.99
+
+Nlocal:    3.25 ave 6 max 1 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+Nghost:    9.75 ave 12 max 7 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs:    19.5 ave 49 max 1 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+FullNghs:  39 ave 72 max 12 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+
+Total # of neighbors = 156
+Ave neighs/atom = 12
+Neighbor list builds = 5
+Dangerous builds not checked
+
+# check Q_l values
+
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+print "Comparison with reference values of Q_l "
+Comparison with reference values of Q_l 
+print "   [Table I in W. Mickel, S. C. Kapfer,"
+   [Table I in W. Mickel, S. C. Kapfer,
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+   G. E. Schroeder-Turkand, K. Mecke, 
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+   J. Chem. Phys. 138, 044501 (2013).]
+print " "
+ 
+
+variable 	q4ref equal 0.0
+variable 	q6ref equal 0.663
+variable 	q8ref equal 0.0
+variable 	q10ref equal 0.363
+variable 	q12ref equal 0.585
+
+variable 	q4 equal c_avql[1]
+variable 	q6 equal c_avql[2]
+variable 	q8 equal c_avql[3]
+variable 	q10 equal c_avql[4]
+variable 	q12 equal c_avql[5]
+
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+q4     =   0.000001 delta =     0.0000
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+q6     =   0.663325 delta =     0.0003
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+q8     =   0.000002 delta =     0.0000
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+q10    =   0.362951 delta =    -0.0000
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+q12    =   0.585423 delta =     0.0004
+
+# check W_l_hat values
+
+print " "
+ 
+print "Comparison with reference values of W_l_hat"
+Comparison with reference values of W_l_hat
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, 
+print "   Phys. Rev. B 28, 784 (1983).]"
+   Phys. Rev. B 28, 784 (1983).]
+print " "
+ 
+
+variable 	w6hatref equal -0.169754
+variable 	w10hatref equal -0.093967
+
+variable 	w4hat equal c_avwlhat[1]
+variable 	w6hat equal c_avwlhat[2]
+variable 	w8hat equal c_avwlhat[3]
+variable 	w10hat equal c_avwlhat[4]
+variable 	w12hat equal c_avwlhat[5]
+
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+w6hat  =  -0.169754 delta =   0.000000
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+w10hat =  -0.093968 delta =  -0.000001
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+
+Total wall time: 0:00:00

From 3e4f1d1cb8e088a61e2b04bfd7b959275193f1cf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 08:02:30 -0400
Subject: [PATCH 758/760] replace tabs

---
 doc/src/Build_basics.txt | 18 +++++++++---------
 doc/src/Build_extras.txt | 10 +++++-----
 2 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/doc/src/Build_basics.txt b/doc/src/Build_basics.txt
index 04e11009af..cde1055419 100644
--- a/doc/src/Build_basics.txt
+++ b/doc/src/Build_basics.txt
@@ -51,7 +51,7 @@ Serial build (see src/MAKE/Makefile.serial):
 
 MPI_INC =       -I../STUBS
 MPI_PATH =      -L../STUBS
-MPI_LIB =	-lmpi_stubs :pre
+MPI_LIB =       -lmpi_stubs :pre
 
 For a parallel build, if MPI is installed on your system in the usual
 place (e.g. under /usr/local), you do not need to specify the 3
@@ -183,17 +183,17 @@ want.
 
 Parallel build (see src/MAKE/Makefile.mpi):
 
-CC =		mpicxx
-CCFLAGS =	-g -O3
-LINK =		mpicxx
-LINKFLAGS =	-g -O :pre
+CC =            mpicxx
+CCFLAGS =       -g -O3
+LINK =          mpicxx
+LINKFLAGS =     -g -O :pre
 
 Serial build (see src/MAKE/Makefile.serial):
 
-CC =		g++
-CCFLAGS =	-g -O3
-LINK =		g++
-LINKFLAGS =	-g -O :pre
+CC =            g++
+CCFLAGS =       -g -O3
+LINK =          g++
+LINKFLAGS =     -g -O :pre
 
 The "compiler/linker settings" section of a Makefile.machine lists
 compiler and linker settings for your C++ compiler, including
diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index 92b6314004..0a25a344ca 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -302,7 +302,7 @@ files.
 
 KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
 export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper
-CC =		mpicxx :pre
+CC =            mpicxx :pre
 
 :line
 
@@ -849,15 +849,15 @@ additional information.
 For CPUs:
 
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high
-CCFLAGS =	-g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS)
-LINKFLAGS =	-g -qopenmp $(OPTFLAGS)
+CCFLAGS =       -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS)
+LINKFLAGS =     -g -qopenmp $(OPTFLAGS)
 LIB =           -ltbbmalloc :pre
 
 For KNLs:
 
 OPTFLAGS =      -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
-CCFLAGS =	-g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS)
-LINKFLAGS =	-g -qopenmp $(OPTFLAGS)
+CCFLAGS =       -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS)
+LINKFLAGS =     -g -qopenmp $(OPTFLAGS)
 LIB =           -ltbbmalloc :pre
 
 :line

From 636a8aaef99dd8554b0a269c81a50a2b2a5b7842 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 16:06:12 -0400
Subject: [PATCH 759/760] whitespace cleanup, mention pip install --user

---
 tools/replica/reorder_remd_traj.py | 245 +++++++++++++++--------------
 1 file changed, 123 insertions(+), 122 deletions(-)

diff --git a/tools/replica/reorder_remd_traj.py b/tools/replica/reorder_remd_traj.py
index c8c467ffe0..5934a7fdd6 100644
--- a/tools/replica/reorder_remd_traj.py
+++ b/tools/replica/reorder_remd_traj.py
@@ -2,18 +2,18 @@
 
 """
 LAMMPS Replica Exchange Molecular Dynamics (REMD) trajectories are arranged by
-replica, i.e., each trajectory is a continuous replica that records all the 
+replica, i.e., each trajectory is a continuous replica that records all the
 ups and downs in temperature. However, often the requirement is trajectories
 that are continuous in temperature, which is achieved by this tool.
 
-Author: 
+Author:
 Tanmoy Sanyal, Shell lab, Chemical Engineering, UC Santa Barbara
 Email: tanmoy dot 7989 at gmail dot com
 
 Usage
 -----
 To get detailed information about the arguments, flags, etc use:
-python reorder_remd_traj.py -h or 
+python reorder_remd_traj.py -h or
 python reorder_remd_traj.py --help
 
 Features of this script
@@ -66,17 +66,17 @@ def _get_nearest_temp(temps, query_temp):
     """
     Helper function to get the nearest temp in a list
     from a given query_temp
-    
+
     :param temps: list of temps.
-    
+
     :param query_temp: query temp
-    
+
     Returns:
     idx: index of nearest temp in the list
-    
+
     out_temp: nearest temp from the list
     """
-    
+
     if isinstance(temps, list): temps = np.array(temps)
     idx = np.argmin(abs(temps - query_temp))
     out_temp = temps[idx]
@@ -84,17 +84,17 @@ def _get_nearest_temp(temps, query_temp):
 
 
 def readwrite(trajfn, mode = "rb"):
-    """ 
+    """
     Helper function for input/output LAMMPS traj files.
     Trajectories may be plain text, .gz or .bz2 compressed.
-        
+
     :param trajfn: name of LAMMPS traj
-    
+
     :param mode: "r" ("w") and "rb" ("wb") depending on read or write
-        
+
     Returns: file pointer
     """
-    
+
     if trajfn.endswith(".gz"):
         return gzip.GzipFile(trajfn, mode)
     elif trajfn.endswith(".bz2"):
@@ -105,32 +105,32 @@ def readwrite(trajfn, mode = "rb"):
 
 def get_replica_frames(logfn, temps, nswap, writefreq):
     """
-    Get a list of frames from each replica that is 
+    Get a list of frames from each replica that is
     at a particular temp. Do this for all temps.
-    
+
     :param logfn: master LAMMPS log file that contains the temp
                   swap history of all replicas
-    
+
     :param temps: list of all temps used in the REMD simulation.
-    
+
     :param nswap: swap frequency of the REMD simulation
-    
+
     :param writefreq: traj dump frequency in LAMMPS
-    
-    Returns: master_frametuple_dict: 
+
+    Returns: master_frametuple_dict:
              dict containing a tuple (replica #, frame #) for each temp.
     """
-    
+
     n_rep = len(temps)
     swap_history = np.loadtxt(logfn, skiprows = 3)
-    master_frametuple_dict = dict( (n, []) for n in range(n_rep) ) 
-    
+    master_frametuple_dict = dict( (n, []) for n in range(n_rep) )
+
     # walk through the replicas
     print("Getting frames from all replicas at temperature:")
     for n in range(n_rep):
         print("%3.2f K" % temps[n])
         rep_inds = [np.where(x[1:] == n)[0][0] for x in swap_history]
-        
+
         # case-1: when frames are dumped faster than temp. swaps
         if writefreq <= nswap:
             for ii, i in enumerate(rep_inds[:-1]):
@@ -138,54 +138,54 @@ def get_replica_frames(logfn, temps, nswap, writefreq):
                 stop = int( (ii+1) * nswap / writefreq)
                 [master_frametuple_dict[n].append( (i,x) ) \
                                         for x in range(start, stop)]
-        
+
         # case-2: when temps. are swapped faster than dumping frames
         else:
             nskip = int(writefreq / nswap)
             [master_frametuple_dict[n].append( (i,ii) ) \
             for ii, i in enumerate(rep_inds[0::nskip])]
-    
+
     return master_frametuple_dict
 
 
 def get_byte_index(rep_inds, byteindfns, intrajfns):
     """
     Get byte indices from (un-ordered) trajectories.
-    
+
     :param rep_inds: indices of replicas to process on this proc
-    
+
     :param byteindsfns: list of filenames that will contain the byte indices
-    
+
     :param intrajfns: list of (unordered) input traj filenames
     """
     for n in rep_inds:
         # check if the byte indices for this traj has aleady been computed
         if os.path.isfile(byteindfns[n]): continue
-        
+
         # extract bytes
-        fobj = readwrite(intrajfns[n]) 
+        fobj = readwrite(intrajfns[n])
         byteinds = [ [0,0] ]
-        
+
         # place file pointer at first line
         nframe = 0
         first_line = fobj.readline()
         cur_pos = fobj.tell()
-        
+
         # status printed only for replica read on root proc
         # this assumes that each proc takes roughly the same time
         if me == ROOT:
-            pb = tqdm(desc = "Reading replicas", leave = True, 
-                  position = ROOT + 2*me, 
-                  unit = "B/replica", unit_scale = True, 
+            pb = tqdm(desc = "Reading replicas", leave = True,
+                  position = ROOT + 2*me,
+                  unit = "B/replica", unit_scale = True,
                   unit_divisor = 1024)
-        
+
         # start crawling through the bytes
         while True:
             next_line = fobj.readline()
             if len(next_line) == 0: break
             # this will only work with lammpstrj traj format.
-            # this condition essentially checks periodic recurrences 
-            # of the token TIMESTEP. Each time it is found, 
+            # this condition essentially checks periodic recurrences
+            # of the token TIMESTEP. Each time it is found,
             # we have crawled through a frame (snapshot)
             if next_line == first_line:
                 nframe += 1
@@ -194,72 +194,72 @@ def get_byte_index(rep_inds, byteindfns, intrajfns):
             cur_pos = fobj.tell()
             if me == ROOT: pb.update(0)
         if me == ROOT: pb.close()
-        
+
         # take care of the EOF
         cur_pos = fobj.tell()
         byteinds.append( [nframe+1, cur_pos] ) # dummy index for the EOF
-        
+
         # write to file
         np.savetxt(byteindfns[n], np.array(byteinds), fmt = "%d")
-        
+
         # close the trajfile object
         fobj.close()
-        
+
         return
 
 
-def write_reordered_traj(temp_inds, byte_inds, outtemps, temps, 
+def write_reordered_traj(temp_inds, byte_inds, outtemps, temps,
                          frametuple_dict, nprod, writefreq,
                          outtrajfns, infobjs):
     """
     Reorders trajectories by temp. and writes them to disk
-    
-    :param temp_inds: list index of temps (in the list of all temps) for which 
+
+    :param temp_inds: list index of temps (in the list of all temps) for which
                       reordered trajs will be produced on this proc.
-    
+
     :param byte_inds: dict containing the (previously stored) byte indices
                       for each replica file (key = replica number)
-    
+
     :param outtemps: list of all temps for which to produce reordered trajs.
-    
+
     :param temps: list of all temps used in the REMD simulation.
-    
+
     :param outtrajfns: list of filenames for output (ordered) trajs.
-    
-    :param frametuple_dict: dict containing a tuple (replica #, frame #) 
+
+    :param frametuple_dict: dict containing a tuple (replica #, frame #)
                             for each temp.
-    
-    :param nprod: number of production timesteps. 
-                  Last (nprod / writefreq) frames 
+
+    :param nprod: number of production timesteps.
+                  Last (nprod / writefreq) frames
                   from the end will be written to disk.
-    
+
     :param writefreq: traj dump frequency in LAMMPS
-    
+
     :param infobjs: list of file pointers to input (unordered) trajs.
     """
-    
+
     nframes = int(nprod / writefreq)
-    
+
     for n in temp_inds:
         # open string-buffer and file
         buf = IOBuffer()
         of = readwrite(outtrajfns[n], mode = "wb")
-        
+
         # get frames
         abs_temp_ind = np.argmin( abs(temps - outtemps[n]) )
         frametuple = frametuple_dict[abs_temp_ind][-nframes:]
-         
+
         # write frames to buffer
         if me == ROOT:
-            pb = tqdm(frametuple, 
+            pb = tqdm(frametuple,
                   desc = ("Buffering trajectories for writing"),
                   leave = True, position = ROOT + 2*me,
                   unit = 'frame/replica', unit_scale = True)
-                  
+
             iterable = pb
         else:
             iterable = frametuple
-        
+
         for i, (rep, frame) in enumerate(iterable):
             infobj = infobjs[rep]
             start_ptr = int(byte_inds[rep][frame,1])
@@ -268,52 +268,52 @@ def write_reordered_traj(temp_inds, byte_inds, outtemps, temps,
             infobj.seek(start_ptr)
             buf.write(infobj.read(byte_len))
         if me == ROOT: pb.close()
-        
+
         # write buffer to disk
         if me == ROOT: print("Writing buffer to file")
         of.write(buf.getvalue())
         of.close()
         buf.close()
-    
+
     for i in infobjs: i.close()
-    
+
     return
-        
-        
+
+
 def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq,
                        kB = 0.001987):
     """
     Gets configurational log-weights (logw) for each frame and at each temp.
     from the REMD simulation. ONLY WRITTEN FOR THE CANONICAL (NVT) ensemble.
-    
-    This weights can be used to calculate the 
+
+    This weights can be used to calculate the
     ensemble averaged value of any simulation observable X at a given temp. T :
     <X> (T) = \sum_{k=1, ntemps} \sum_{n=1, nframes} w[idx][k,n] X[k,n]
     where nframes is the number of frames to use from each *reordered* traj
-    
+
     :param enefn: ascii file (readable by numpy.loadtxt) containing an array
                   u[r,n] of *total* potential energy for the n-th frame for
                   the r-th replica.
-    
-    :param frametuple_dict: dict containing a tuple (replica #, frame #) 
+
+    :param frametuple_dict: dict containing a tuple (replica #, frame #)
                             for each temp.
-    
+
     :param temps: array of temps. used in the REMD simulation
-    
-    :param nprod: number of production timesteps. Last (nprod / writefreq) 
+
+    :param nprod: number of production timesteps. Last (nprod / writefreq)
                   frames from the end will be written to disk.
-    
+
     :param writefreq: traj dump frequency in LAMMPS
-    
+
     :param kB : Boltzmann constant to set the energy scale.
                 Default is in kcal/mol
-    
+
     Returns: logw: dict, logw[l][k,n] gives the log weights from the
                    n-th frame of the k-th temp. *ordered* trajectory
                    to reweight to the l-th temp.
-    
+
     """
-    
+
     try:
         import pymbar
     except ImportError:
@@ -321,36 +321,37 @@ def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq,
               Configurational log-weight calculation requires pymbar.
               Here are some options to install it:
               conda install -c omnia pymbar
-              pip install pymbar
-          
+              pip install --user pymbar
+              sudo pip install pymbar
+
               To install the dev. version directly from github, use:
               pip install pip install git+https://github.com/choderalab/pymbar.git
               """)
-              
+
     u_rn = np.loadtxt(enefn)
     ntemps = u_rn.shape[0] # number of temps.
     nframes = int(nprod / writefreq) # number of frames at each temp.
-    
+
     # reorder the temps
     u_kn = np.zeros([ntemps, nframes], float)
     for k in range(ntemps):
         frame_tuple = frametuple_dict[k][-nframes:]
         for i, (rep, frame) in enumerate(frame_tuple):
             u_kn[k, i] = u_rn[rep, frame]
-    
-    # prep input for pymbar    
+
+    # prep input for pymbar
     #1) array of frames at each temp.
     nframes_k = nframes * np.ones(ntemps, np.uint8)
-    
+
     #2) inverse temps. for chosen energy scale
     beta_k = 1.0 / (kB * temps)
-    
+
     #3) get reduced energies (*ONLY FOR THE CANONICAL ENSEMBLE*)
     u_kln = np.zeros([ntemps, ntemps, nframes], float)
     for k in range(ntemps):
         for l in range(ntemps):
             u_kln[ k, l, 0:nframes_k[k] ] = beta_k[l] * u_kn[k, 0:nframes_k[k]]
-    
+
     # run pymbar and extract the free energies
     print("\nRunning pymbar...")
     mbar = pymbar.mbar.MBAR(u_kln, nframes_k, verbose = True)
@@ -377,7 +378,7 @@ if __name__ == "__main__":
     parser = argparse.ArgumentParser(description = __doc__,
              formatter_class = argparse.RawDescriptionHelpFormatter)
 
-    parser.add_argument("prefix", 
+    parser.add_argument("prefix",
                         help = "Prefix of REMD LAMMPS trajectories.\
                         Supply full path. Trajectories assumed to be named as \
                         <prefix>.%%d.lammpstrj. \
@@ -392,7 +393,7 @@ if __name__ == "__main__":
     parser.add_argument("-tfn", "--tempfn", default = "temps.txt",
                         help = "ascii file (readable by numpy.loadtxt) with \
                         the temperatures used in the REMD simulation.")
-    
+
     parser.add_argument("-ns", "--nswap", type = int,
                         help = "Swap frequency used in LAMMPS temper command")
 
@@ -405,11 +406,11 @@ if __name__ == "__main__":
                         trajectories.\
                         This should be in units of the LAMMPS timestep")
 
-    parser.add_argument("-logw", "--logw", action = 'store_true', 
+    parser.add_argument("-logw", "--logw", action = 'store_true',
                         help = "Supplying this flag \
                         calculates *canonical* (NVT ensemble) log weights")
-                    
-    parser.add_argument("-e", "--enefn", 
+
+    parser.add_argument("-e", "--enefn",
                         help = "File that has n_replica x n_frames array\
                         of total potential energies")
 
@@ -418,19 +419,19 @@ if __name__ == "__main__":
                         help = "Boltzmann constant in appropriate units. \
                         Default is kcal/mol")
 
-    parser.add_argument("-ot", "--out_temps", nargs = '+', type = np.float64, 
+    parser.add_argument("-ot", "--out_temps", nargs = '+', type = np.float64,
                         help = "Reorder trajectories at these temperatures.\n \
                         Default is all temperatures used in the simulation")
 
     parser.add_argument("-od", "--outdir", default = ".",
                         help = "All output will be saved to this directory")
-                    
+
     # parse inputs
     args = parser.parse_args()
     traj_prefix = os.path.abspath(args.prefix)
     logfn = os.path.abspath(args.logfn)
     tempfn = os.path.abspath(args.tempfn)
-    
+
     nswap = args.nswap
     writefreq = args.nwrite
     nprod = args.nprod
@@ -454,7 +455,7 @@ if __name__ == "__main__":
         elif get_logw and not os.path.isfile(enefn):
             raise IOError("Canonical log-weight calculation requested but\
                           energy file %s not found" % enefn)
-        
+
     # get (unordered) trajectories
     temps = np.loadtxt(tempfn)
     ntemps = len(temps)
@@ -470,8 +471,8 @@ if __name__ == "__main__":
             intrajfns[i] = this_intrajfn + ".bz2"
         else:
             if me == ROOT:
-                raise IOError("Trajectory for replica # %d missing" % i) 
-    
+                raise IOError("Trajectory for replica # %d missing" % i)
+
     # set output filenames
     outprefix = os.path.join(outdir, traj_prefix.split('/')[-1])
     outtrajfns = ["%s.%3.2f.lammpstrj.gz" % \
@@ -482,44 +483,44 @@ if __name__ == "__main__":
     frametuplefn = outprefix + '.frametuple.pickle'
     if get_logw:
         logwfn = outprefix + ".logw.pickle"
-    
-    
+
+
     # get a list of all frames at a particular temp visited by each replica
     # this is fast so run only on ROOT proc.
     master_frametuple_dict = {}
     if me == ROOT:
-        master_frametuple_dict = get_replica_frames(logfn = logfn, 
+        master_frametuple_dict = get_replica_frames(logfn = logfn,
                                                     temps = temps,
                                                     nswap = nswap,
                                                     writefreq = writefreq)
         # save to a pickle from the ROOT proc
         with open(frametuplefn, 'wb') as of:
             pickle.dump(master_frametuple_dict, of)
-        
+
     # broadcast to all procs
     master_frametuple_dict = comm.bcast(master_frametuple_dict, root = ROOT)
-    
+
     # define a chunk of replicas  to process on each proc
     CHUNKSIZE_1 = int(ntemps/nproc)
     if me < nproc - 1:
         my_rep_inds = range( (me*CHUNKSIZE_1), (me+1)*CHUNKSIZE_1 )
     else:
         my_rep_inds = range( (me*CHUNKSIZE_1), ntemps )
-    
+
     # get byte indices from replica (un-ordered) trajs. in parallel
-    get_byte_index(rep_inds = my_rep_inds, 
+    get_byte_index(rep_inds = my_rep_inds,
                    byteindfns = byteindfns,
                    intrajfns = intrajfns)
-    
+
     # block until all procs have finished
     comm.barrier()
-    
+
     # open all replica files for reading
     infobjs = [readwrite(i) for i in intrajfns]
-    
+
     # open all byteindex files
     byte_inds = dict( (i, np.loadtxt(fn)) for i, fn in enumerate(byteindfns) )
-    
+
     # define a chunk of output trajs. to process for each proc.
     # # of reordered trajs. to write may be less than the total # of replicas
     # which is usually equal to the requested nproc. If that is indeed the case,
@@ -537,35 +538,35 @@ if __name__ == "__main__":
         my_temp_inds = range( (me*CHUNKSIZE_2), (me+1)*CHUNKSIZE_1 )
     else:
         my_temp_inds = range( (me*CHUNKSIZE_2), n_out_temps)
-    
+
     # retire the excess procs
     # dont' forget to close any open file objects
     if me >= nproc_active:
         for fobj in infobjs: fobj.close()
         exit()
-    
+
     # write reordered trajectories to disk from active procs in parallel
     write_reordered_traj(temp_inds = my_temp_inds,
                          byte_inds = byte_inds,
-                         outtemps = out_temps, temps = temps, 
+                         outtemps = out_temps, temps = temps,
                          frametuple_dict = master_frametuple_dict,
                          nprod = nprod, writefreq = writefreq,
-                         outtrajfns = outtrajfns, 
+                         outtrajfns = outtrajfns,
                          infobjs = infobjs)
-    
+
     # calculate canonical log-weights if requested
     # usually this is very fast so retire all but the ROOT proc
     if not get_logw: exit()
     if not me == ROOT: exit()
-    
-    logw = get_canonical_logw(enefn = enefn, temps = temps, 
+
+    logw = get_canonical_logw(enefn = enefn, temps = temps,
                               frametuple_dict = master_frametuple_dict,
                               nprod = nprod, writefreq = writefreq,
                               kB = kB)
-        
+
 
     # save the logweights to a pickle
     with open(logwfn, 'wb') as of:
         pickle.dump(logw, of)
 
-    
+

From 28b634f20d28a33467c1288afea3af4ec3245586 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 16:10:14 -0400
Subject: [PATCH 760/760] some more whitespace cleanup

---
 tools/replica/example/parse_ene.py | 6 +++---
 tools/replica/reorder_remd_traj.py | 6 +++---
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/tools/replica/example/parse_ene.py b/tools/replica/example/parse_ene.py
index 56b9328a6a..00cee08d68 100644
--- a/tools/replica/example/parse_ene.py
+++ b/tools/replica/example/parse_ene.py
@@ -15,16 +15,16 @@ for i in range(ntemps):
     logfn = '%s.%d' % (logfnprefix, i)
     with open(logfn, 'r') as of:
         lines = of.readlines()
-    
+
     # extract relevant lines from logfile
     start = [lines.index(line) for line in lines if line.startswith(start_token)][0]
     lines = lines[(start+1) : ]
     stop = [lines.index(line) for line in lines if line.startswith(end_token)][0]
     lines = lines[:stop]
-    
+
     # store the potential energies
     pe = [float(line.strip().split()[-1]) for line in lines]
     u_kn.append(pe)
-    
+
 u_kn = np.array(u_kn)
 np.savetxt('ene.peptide', u_kn, fmt = '%5.5f')
diff --git a/tools/replica/reorder_remd_traj.py b/tools/replica/reorder_remd_traj.py
index 66e9489913..5f4f316b14 100644
--- a/tools/replica/reorder_remd_traj.py
+++ b/tools/replica/reorder_remd_traj.py
@@ -351,7 +351,7 @@ def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq,
     u_kln = np.zeros([ntemps, ntemps, nframes], float)
     for k in range(ntemps):
         u_kln[k] = np.outer(beta_k, u_kn[k])
-        
+
     # run pymbar and extract the free energies
     print("\nRunning pymbar...")
     mbar = pymbar.mbar.MBAR(u_kln, nframes_k, verbose = True)
@@ -368,7 +368,7 @@ def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq,
             denom = f_k - beta_k[k] * u_kn[k,n]
             for l in range(ntemps):
                 logw[l][k,n] = num - logsumexp(denom) - log_nframes
-            
+
     return logw
 
 
@@ -518,7 +518,7 @@ if __name__ == "__main__":
 
     # open all replica files for reading
     infobjs = [readwrite(i, "rb") for i in intrajfns]
-    
+
     # open all byteindex files
     byte_inds = dict( (i, np.loadtxt(fn)) for i, fn in enumerate(byteindfns) )